For BMRB entry 19670: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 125.680 -2.045 RESID 2 (Q): HA 4.945 4.945 5.247 -0.302 RESID 2 (Q): C 175.532 175.532 175.779 -0.247 RESID 2 (Q): CA 55.409 55.409 55.156 0.253 RESID 2 (Q): CB 30.178 30.178 30.029 0.149 RESID 2 (Q): H 8.758 8.758 8.529 0.229 RESID 3 (I): N 115.778 115.778 116.651 -0.873 RESID 3 (I): HA 4.063 4.063 4.489 -0.426 RESID 3 (I): C 172.370 172.370 173.790 -1.420 RESID 3 (I): CA 59.419 59.419 59.429 -0.010 RESID 3 (I): CB 41.887 41.887 41.683 0.204 RESID 3 (I): H 8.332 8.332 8.745 -0.413 RESID 4 (F): N 118.678 118.678 119.384 -0.706 RESID 4 (F): HA 5.520 5.520 5.628 -0.108 RESID 4 (F): C 175.137 175.137 175.423 -0.286 RESID 4 (F): CA 54.970 54.970 56.032 -1.062 RESID 4 (F): CB 41.073 41.073 42.368 -1.295 RESID 4 (F): H 8.530 8.530 8.962 -0.432 RESID 5 (V): N 120.916 120.916 121.030 -0.114 RESID 5 (V): HA 4.687 4.687 5.041 -0.354 RESID 5 (V): C 174.525 174.525 174.495 0.030 RESID 5 (V): CA 60.407 60.407 60.953 -0.546 RESID 5 (V): CB 33.966 33.966 35.075 -1.109 RESID 5 (V): H 9.109 9.109 9.279 -0.170 RESID 6 (R): N 128.471 128.471 129.028 -0.557 RESID 6 (R): HA 4.951 4.951 5.185 -0.234 RESID 6 (R): C 176.473 176.473 176.150 0.323 RESID 6 (R): CA 54.545 54.545 54.163 0.382 RESID 6 (R): CB 31.226 31.226 32.928 -1.702 RESID 6 (R): H 8.931 8.931 9.316 -0.385 RESID 7 (T): N 117.140 117.140 120.930 -3.790 RESID 7 (T): HA 4.648 4.648 4.302 0.346 RESID 7 (T): C 176.629 176.629 176.138 0.491 RESID 7 (T): CA 60.971 60.971 61.355 -0.384 RESID 7 (T): CB 70.259 70.259 69.905 0.354 RESID 7 (T): H 8.670 8.670 8.797 -0.127 RESID 8 (L): N 120.643 120.643 121.763 -1.120 RESID 8 (L): HA 4.118 4.118 4.194 -0.076 RESID 8 (L): C 178.830 178.830 177.479 1.351 RESID 8 (L): CA 57.619 57.619 57.355 0.264 RESID 8 (L): CB 41.881 41.881 41.693 0.188 RESID 8 (L): H 9.002 9.002 8.554 0.448 RESID 9 (T): N 105.578 105.578 108.862 -3.284 RESID 9 (T): HA 4.429 4.429 4.301 0.128 RESID 9 (T): C 175.393 175.393 175.380 0.013 RESID 9 (T): CA 61.346 61.346 61.981 -0.635 RESID 9 (T): CB 69.219 69.219 68.954 0.265 RESID 9 (T): H 7.500 7.500 7.634 -0.134 RESID 10 (G): N 109.475 109.475 111.761 -2.286 RESID 10 (G): C 173.877 173.877 173.323 0.554 RESID 10 (G): CA 45.130 45.130 44.966 0.164 RESID 10 (G): H 7.781 7.781 7.933 -0.152 RESID 11 (R): N 120.940 120.940 121.184 -0.244 RESID 11 (R): HA 4.244 4.244 4.544 -0.300 RESID 11 (R): C 175.467 175.467 175.247 0.220 RESID 11 (R): CA 56.011 56.011 55.004 1.007 RESID 11 (R): CB 30.820 30.820 31.508 -0.688 RESID 11 (R): H 7.098 7.098 8.030 -0.932 RESID 12 (T): N 120.414 120.414 123.402 -2.988 RESID 12 (T): HA 5.051 5.051 5.259 -0.208 RESID 12 (T): C 174.290 174.290 174.435 -0.145 RESID 12 (T): CA 62.090 62.090 61.945 0.145 RESID 12 (T): CB 70.059 70.059 69.676 0.383 RESID 12 (T): H 8.600 8.600 8.505 0.095 RESID 13 (I): N 125.441 125.441 123.756 1.685 RESID 13 (I): HA 4.445 4.445 4.869 -0.424 RESID 13 (I): C 174.782 174.782 174.432 0.350 RESID 13 (I): CA 59.820 59.820 59.003 0.817 RESID 13 (I): CB 40.712 40.712 41.561 -0.849 RESID 13 (I): H 9.204 9.204 9.053 0.151 RESID 14 (T): N 120.088 120.088 119.596 0.492 RESID 14 (T): HA 4.894 4.894 5.060 -0.166 RESID 14 (T): C 173.625 173.625 173.789 -0.164 RESID 14 (T): CA 61.686 61.686 61.282 0.404 RESID 14 (T): CB 69.707 69.707 69.942 -0.235 RESID 14 (T): H 8.568 8.568 8.206 0.362 RESID 15 (L): N 125.924 125.924 126.453 -0.529 RESID 15 (L): HA 4.528 4.528 4.670 -0.142 RESID 15 (L): C 174.050 174.050 175.228 -1.178 RESID 15 (L): CA 53.150 53.150 53.468 -0.318 RESID 15 (L): CB 46.445 46.445 45.732 0.713 RESID 15 (L): H 8.682 8.682 8.934 -0.252 RESID 16 (E): N 123.280 123.280 125.164 -1.884 RESID 16 (E): HA 4.722 4.722 4.320 0.402 RESID 16 (E): C 175.933 175.933 175.478 0.455 RESID 16 (E): CA 54.968 54.968 56.105 -1.137 RESID 16 (E): CB 29.344 29.344 29.976 -0.632 RESID 16 (E): H 8.091 8.091 8.640 -0.549 RESID 17 (V): N 118.847 118.847 121.282 -2.435 RESID 17 (V): HA 4.599 4.599 4.673 -0.074 RESID 17 (V): C 174.040 174.040 174.590 -0.550 RESID 17 (V): CA 58.568 58.568 59.464 -0.896 RESID 17 (V): CB 35.917 35.917 35.981 -0.064 RESID 17 (V): H 8.834 8.834 8.833 0.001 RESID 18 (E): N 119.485 119.485 119.215 0.270 RESID 18 (E): C 176.152 176.152 174.937 1.215 RESID 18 (E): CA 52.757 52.757 52.969 -0.212 RESID 18 (E): CB 30.527 30.527 31.381 -0.854 RESID 18 (E): H 8.506 8.506 8.621 -0.115 RESID 19 (P): HA 3.961 3.961 4.205 -0.244 RESID 19 (P): C 175.090 175.090 177.262 -2.172 RESID 19 (P): CA 65.194 65.194 65.599 -0.405 RESID 19 (P): CB 31.706 31.706 32.083 -0.377 RESID 20 (S): N 103.878 103.878 107.823 -3.945 RESID 20 (S): HA 4.224 4.224 4.298 -0.074 RESID 20 (S): C 174.223 174.223 173.783 0.440 RESID 20 (S): CA 57.265 57.265 57.936 -0.671 RESID 20 (S): CB 63.366 63.366 62.908 0.458 RESID 20 (S): H 6.925 6.925 8.286 -1.361 RESID 21 (D): N 123.859 123.859 124.545 -0.686 RESID 21 (D): HA 4.525 4.525 4.800 -0.275 RESID 21 (D): C 175.982 175.982 175.897 0.085 RESID 21 (D): CA 55.545 55.545 54.706 0.839 RESID 21 (D): CB 40.785 40.785 41.875 -1.090 RESID 21 (D): H 7.887 7.887 7.965 -0.078 RESID 22 (T): N 109.042 109.042 111.596 -2.554 RESID 22 (T): HA 4.673 4.673 4.514 0.159 RESID 22 (T): C 176.690 176.690 176.173 0.517 RESID 22 (T): CA 59.642 59.642 61.411 -1.770 RESID 22 (T): CB 71.029 71.029 70.669 0.360 RESID 22 (T): H 7.887 7.887 8.190 -0.303 RESID 23 (I): N 120.060 120.060 122.107 -2.047 RESID 23 (I): C 178.601 178.601 177.836 0.765 RESID 23 (I): CA 62.172 62.172 62.395 -0.223 RESID 23 (I): CB 34.572 34.572 36.111 -1.539 RESID 23 (I): H 8.405 8.405 9.045 -0.640 RESID 24 (E): HA 3.802 3.802 3.792 0.010 RESID 24 (E): C 179.319 179.319 178.610 0.709 RESID 24 (E): CA 60.527 60.527 60.265 0.262 RESID 24 (E): CB 27.632 27.632 29.478 -1.846 RESID 25 (N): N 122.140 122.140 117.918 4.222 RESID 25 (N): HA 4.401 4.401 4.472 -0.071 RESID 25 (N): C 177.799 177.799 178.075 -0.276 RESID 25 (N): CA 56.158 56.158 55.975 0.183 RESID 25 (N): CB 38.476 38.476 38.053 0.423 RESID 25 (N): H 7.626 7.626 7.866 -0.240 RESID 26 (V): N 122.256 122.256 120.880 1.376 RESID 26 (V): HA 3.261 3.261 3.598 -0.337 RESID 26 (V): C 177.913 177.913 177.894 0.019 RESID 26 (V): CA 67.519 67.519 66.528 0.991 RESID 26 (V): CB 30.781 30.781 31.436 -0.655 RESID 26 (V): H 7.850 7.850 7.798 0.052 RESID 27 (R): N 117.510 117.510 119.740 -2.230 RESID 27 (R): HA 4.307 4.307 4.113 0.194 RESID 27 (R): C 179.974 179.974 178.858 1.116 RESID 27 (R): CA 59.104 59.104 59.680 -0.576 RESID 27 (R): CB 31.290 31.290 29.947 1.343 RESID 27 (R): H 8.626 8.626 8.378 0.248 RESID 28 (A): N 122.219 122.219 122.244 -0.025 RESID 28 (A): HA 4.004 4.004 4.000 0.004 RESID 28 (A): C 179.830 179.830 179.480 0.350 RESID 28 (A): CA 55.187 55.187 55.230 -0.043 RESID 28 (A): CB 17.680 17.680 18.344 -0.664 RESID 28 (A): H 7.729 7.729 8.099 -0.370 RESID 29 (R): N 118.597 118.597 118.595 0.002 RESID 29 (R): HA 4.073 4.073 4.221 -0.148 RESID 29 (R): C 179.777 179.777 179.235 0.542 RESID 29 (R): CA 58.730 58.730 59.076 -0.346 RESID 29 (R): CB 30.472 30.472 30.150 0.322 RESID 29 (R): H 7.724 7.724 7.987 -0.263 RESID 30 (I): N 120.180 120.180 120.931 -0.751 RESID 30 (I): HA 3.372 3.372 3.642 -0.270 RESID 30 (I): C 177.651 177.651 177.671 -0.020 RESID 30 (I): CA 65.438 65.438 65.199 0.239 RESID 30 (I): CB 36.969 36.969 37.704 -0.735 RESID 30 (I): H 8.083 8.083 8.237 -0.154 RESID 31 (Q): N 122.801 122.801 120.275 2.526 RESID 31 (Q): HA 3.718 3.718 4.100 -0.382 RESID 31 (Q): C 178.407 178.407 178.806 -0.399 RESID 31 (Q): CA 59.638 59.638 59.032 0.606 RESID 31 (Q): CB 27.647 27.647 27.962 -0.315 RESID 31 (Q): H 8.402 8.402 8.163 0.239 RESID 32 (D): N 119.437 119.437 119.445 -0.008 RESID 32 (D): HA 4.224 4.224 4.416 -0.192 RESID 32 (D): C 177.293 177.293 177.654 -0.361 RESID 32 (D): CA 57.121 57.121 56.632 0.489 RESID 32 (D): CB 41.061 41.061 40.521 0.540 RESID 32 (D): H 7.927 7.927 8.124 -0.197 RESID 33 (R): N 115.830 115.830 118.196 -2.366 RESID 33 (R): HA 4.157 4.157 4.485 -0.328 RESID 33 (R): C 177.476 177.476 177.854 -0.378 RESID 33 (R): CA 57.189 57.189 57.097 0.092 RESID 33 (R): CB 30.945 30.945 31.596 -0.651 RESID 33 (R): H 7.483 7.483 7.558 -0.075 RESID 34 (E): N 114.542 114.542 115.911 -1.369 RESID 34 (E): HA 4.338 4.338 4.379 -0.041 RESID 34 (E): C 177.414 177.414 177.579 -0.165 RESID 34 (E): CA 55.521 55.521 56.395 -0.874 RESID 34 (E): CB 32.594 32.594 30.833 1.761 RESID 34 (E): H 8.494 8.494 8.345 0.149 RESID 35 (G): N 109.092 109.092 107.881 1.211 RESID 35 (G): C 173.805 173.805 174.172 -0.367 RESID 35 (G): CA 46.044 46.044 45.450 0.594 RESID 35 (G): H 8.185 8.185 8.006 0.179 RESID 36 (I): N 119.935 119.935 121.864 -1.929 RESID 36 (I): C 173.237 173.237 173.893 -0.656 RESID 36 (I): CA 57.537 57.537 58.085 -0.548 RESID 36 (I): CB 40.384 40.384 38.626 1.758 RESID 36 (I): H 6.068 6.068 7.635 -1.567 RESID 38 (P): HA 3.919 3.919 4.146 -0.227 RESID 38 (P): C 177.523 177.523 178.269 -0.746 RESID 38 (P): CA 65.763 65.763 65.535 0.228 RESID 38 (P): CB 32.570 32.570 31.751 0.819 RESID 39 (D): N 113.259 113.259 114.576 -1.317 RESID 39 (D): HA 4.268 4.268 4.461 -0.193 RESID 39 (D): C 176.487 176.487 176.669 -0.182 RESID 39 (D): CA 55.361 55.361 55.639 -0.279 RESID 39 (D): CB 39.701 39.701 39.721 -0.020 RESID 39 (D): H 8.301 8.301 8.647 -0.346 RESID 40 (Q): N 116.910 116.910 115.952 0.958 RESID 40 (Q): HA 4.309 4.309 4.468 -0.159 RESID 40 (Q): C 175.138 175.138 175.502 -0.364 RESID 40 (Q): CA 55.634 55.634 55.455 0.179 RESID 40 (Q): CB 30.061 30.061 29.963 0.098 RESID 40 (Q): H 7.750 7.750 7.821 -0.071 RESID 41 (Q): N 118.112 118.112 119.508 -1.396 RESID 41 (Q): HA 4.282 4.282 4.485 -0.203 RESID 41 (Q): C 175.382 175.382 175.366 0.016 RESID 41 (Q): CA 55.656 55.656 55.602 0.053 RESID 41 (Q): CB 31.208 31.208 30.617 0.591 RESID 41 (Q): H 7.353 7.353 7.617 -0.264 RESID 42 (R): N 123.915 123.915 125.933 -2.018 RESID 42 (R): HA 4.369 4.369 4.655 -0.286 RESID 42 (R): C 173.501 173.501 173.920 -0.419 RESID 42 (R): CA 54.678 54.678 54.847 -0.169 RESID 42 (R): CB 31.434 31.434 31.961 -0.527 RESID 42 (R): H 8.710 8.710 8.741 -0.031 RESID 43 (L): N 124.217 124.217 128.093 -3.876 RESID 43 (L): HA 5.170 5.170 5.183 -0.013 RESID 43 (L): C 175.293 175.293 175.735 -0.442 RESID 43 (L): CA 52.916 52.916 53.852 -0.936 RESID 43 (L): CB 45.962 45.962 43.613 2.349 RESID 43 (L): H 8.565 8.565 8.854 -0.289 RESID 44 (I): N 122.043 122.043 122.307 -0.264 RESID 44 (I): HA 4.802 4.802 4.954 -0.152 RESID 44 (I): C 175.437 175.437 174.233 1.204 RESID 44 (I): CA 58.829 58.829 60.076 -1.247 RESID 44 (I): CB 40.949 40.949 41.519 -0.570 RESID 44 (I): H 9.029 9.029 9.127 -0.098 RESID 45 (F): N 124.468 124.468 126.860 -2.392 RESID 45 (F): HA 5.042 5.042 5.030 0.012 RESID 45 (F): C 174.454 174.454 174.735 -0.281 RESID 45 (F): CA 56.217 56.217 57.063 -0.846 RESID 45 (F): CB 43.314 43.314 42.691 0.623 RESID 45 (F): H 8.749 8.749 9.044 -0.295 RESID 46 (A): N 133.393 133.393 129.536 3.857 RESID 46 (A): HA 3.557 3.557 3.722 -0.165 RESID 46 (A): C 177.125 177.125 176.931 0.194 RESID 46 (A): CA 52.449 52.449 52.779 -0.330 RESID 46 (A): CB 16.302 16.302 16.904 -0.602 RESID 46 (A): H 8.969 8.969 8.643 0.326 RESID 47 (G): N 102.291 102.291 103.388 -1.097 RESID 47 (G): C 173.527 173.527 174.471 -0.944 RESID 47 (G): CA 45.289 45.289 45.060 0.229 RESID 47 (G): H 7.904 7.904 8.433 -0.529 RESID 48 (R): N 121.697 121.697 121.024 0.673 RESID 48 (R): HA 4.483 4.483 4.554 -0.071 RESID 48 (R): C 174.250 174.250 175.153 -0.903 RESID 48 (R): CA 54.536 54.536 54.718 -0.182 RESID 48 (R): CB 32.334 32.334 31.888 0.446 RESID 48 (R): H 7.942 7.942 7.807 0.135 RESID 49 (Q): N 123.423 123.423 124.482 -1.059 RESID 49 (Q): HA 4.433 4.433 4.481 -0.048 RESID 49 (Q): C 175.217 175.217 175.474 -0.257 RESID 49 (Q): CA 55.824 55.824 56.233 -0.409 RESID 49 (Q): CB 29.378 29.378 29.502 -0.124 RESID 49 (Q): H 8.588 8.588 8.724 -0.136 RESID 50 (L): N 124.828 124.828 128.765 -3.937 RESID 50 (L): HA 3.896 3.896 3.881 0.015 RESID 50 (L): C 176.680 176.680 175.577 1.103 RESID 50 (L): CA 54.287 54.287 53.441 0.846 RESID 50 (L): CB 41.317 41.317 41.082 0.235 RESID 50 (L): H 8.444 8.444 8.832 -0.388 RESID 51 (E): N 123.313 123.313 126.012 -2.699 RESID 51 (E): HA 4.452 4.452 4.184 0.268 RESID 51 (E): C 174.438 174.438 177.289 -2.851 RESID 51 (E): CA 54.942 54.942 56.643 -1.701 RESID 51 (E): CB 32.217 32.217 31.175 1.042 RESID 51 (E): H 8.250 8.250 8.646 -0.396 RESID 52 (D): N 119.305 119.305 125.757 -6.452 RESID 52 (D): C 177.576 177.576 177.551 0.025 RESID 52 (D): CA 55.439 55.439 56.787 -1.348 RESID 52 (D): CB 40.374 40.374 40.194 0.180 RESID 52 (D): H 8.285 8.285 8.709 -0.424 RESID 53 (G): C 174.245 174.245 174.688 -0.443 RESID 53 (G): CA 44.983 44.983 44.913 0.070 RESID 54 (R): N 118.866 118.866 120.134 -1.268 RESID 54 (R): HA 4.662 4.662 4.623 0.039 RESID 54 (R): C 175.360 175.360 176.218 -0.858 RESID 54 (R): CA 53.905 53.905 53.772 0.133 RESID 54 (R): CB 33.560 33.560 31.399 2.161 RESID 54 (R): H 7.236 7.236 7.611 -0.375 RESID 55 (T): N 109.932 109.932 111.037 -1.105 RESID 55 (T): HA 5.082 5.082 4.947 0.135 RESID 55 (T): C 176.366 176.366 176.287 0.079 RESID 55 (T): CA 59.655 59.655 60.211 -0.556 RESID 55 (T): CB 72.290 72.290 71.396 0.894 RESID 55 (T): H 8.876 8.876 9.003 -0.127 RESID 56 (L): N 118.277 118.277 120.655 -2.378 RESID 56 (L): HA 3.910 3.910 4.045 -0.135 RESID 56 (L): C 180.572 180.572 179.170 1.402 RESID 56 (L): CA 58.753 58.753 58.192 0.561 RESID 56 (L): CB 40.221 40.221 41.733 -1.512 RESID 56 (L): H 8.077 8.077 8.699 -0.622 RESID 57 (S): N 113.377 113.377 114.821 -1.444 RESID 57 (S): HA 4.103 4.103 4.184 -0.081 RESID 57 (S): C 178.080 178.080 177.127 0.953 RESID 57 (S): CA 61.041 61.041 61.610 -0.569 RESID 57 (S): CB 62.472 62.472 62.487 -0.015 RESID 57 (S): H 8.339 8.339 8.471 -0.132 RESID 58 (D): N 124.332 124.332 122.237 2.095 RESID 58 (D): HA 4.167 4.167 4.328 -0.161 RESID 58 (D): C 177.173 177.173 176.445 0.728 RESID 58 (D): CA 57.445 57.445 56.249 1.196 RESID 58 (D): CB 40.287 40.287 40.261 0.026 RESID 58 (D): H 7.789 7.789 7.892 -0.103 RESID 59 (Y): N 115.807 115.807 115.761 0.046 RESID 59 (Y): HA 4.455 4.455 4.594 -0.139 RESID 59 (Y): C 174.445 174.445 174.730 -0.285 RESID 59 (Y): CA 58.351 58.351 57.655 0.696 RESID 59 (Y): CB 39.887 39.887 38.558 1.329 RESID 59 (Y): H 7.183 7.183 7.364 -0.181 RESID 60 (N): N 115.490 115.490 115.687 -0.197 RESID 60 (N): HA 4.216 4.216 4.351 -0.135 RESID 60 (N): C 173.986 173.986 174.274 -0.288 RESID 60 (N): CA 54.193 54.193 54.671 -0.478 RESID 60 (N): CB 37.215 37.215 36.478 0.737 RESID 60 (N): H 8.041 8.041 7.934 0.107 RESID 61 (I): N 118.811 118.811 119.792 -0.981 RESID 61 (I): HA 3.159 3.159 3.735 -0.576 RESID 61 (I): C 174.202 174.202 175.141 -0.939 RESID 61 (I): CA 62.449 62.449 61.730 0.720 RESID 61 (I): CB 36.592 36.592 37.741 -1.149 RESID 61 (I): H 7.016 7.016 8.177 -1.161 RESID 62 (Q): N 124.972 124.972 125.599 -0.627 RESID 62 (Q): HA 4.381 4.381 4.664 -0.283 RESID 62 (Q): C 175.245 175.245 176.134 -0.889 RESID 62 (Q): CA 53.510 53.510 53.045 0.465 RESID 62 (Q): CB 31.806 31.806 31.306 0.500 RESID 62 (Q): H 7.486 7.486 8.207 -0.721 RESID 63 (R): N 120.380 120.380 120.993 -0.613 RESID 63 (R): HA 3.827 3.827 4.228 -0.401 RESID 63 (R): C 175.804 175.804 176.923 -1.119 RESID 63 (R): CA 57.696 57.696 58.203 -0.507 RESID 63 (R): CB 30.032 30.032 30.515 -0.483 RESID 63 (R): H 8.331 8.331 8.576 -0.245 RESID 64 (E): N 115.308 115.308 122.077 -6.769 RESID 64 (E): HA 3.177 3.177 4.322 -1.145 RESID 64 (E): C 175.039 175.039 175.659 -0.620 RESID 64 (E): CA 58.743 58.743 57.969 0.774 RESID 64 (E): CB 25.967 25.967 28.255 -2.288 RESID 64 (E): H 9.208 9.208 9.170 0.038 RESID 65 (S): N 115.356 115.356 114.772 0.584 RESID 65 (S): HA 4.481 4.481 4.874 -0.393 RESID 65 (S): C 171.932 171.932 173.812 -1.880 RESID 65 (S): CA 61.046 61.046 58.707 2.339 RESID 65 (S): CB 64.853 64.853 64.910 -0.057 RESID 65 (S): H 7.687 7.687 7.770 -0.083 RESID 66 (T): N 117.478 117.478 122.733 -5.255 RESID 66 (T): HA 5.113 5.113 4.845 0.268 RESID 66 (T): C 173.387 173.387 173.948 -0.561 RESID 66 (T): CA 62.424 62.424 62.254 0.170 RESID 66 (T): CB 70.200 70.200 69.597 0.603 RESID 66 (T): H 8.593 8.593 8.810 -0.217 RESID 67 (L): N 127.755 127.755 129.323 -1.568 RESID 67 (L): HA 4.932 4.932 4.684 0.248 RESID 67 (L): C 175.084 175.084 175.610 -0.526 RESID 67 (L): CA 53.671 53.671 54.365 -0.694 RESID 67 (L): CB 44.098 44.098 43.094 1.004 RESID 67 (L): H 9.288 9.288 9.187 0.101 RESID 68 (H): N 119.986 119.986 124.628 -4.642 RESID 68 (H): HA 4.915 4.915 5.019 -0.104 RESID 68 (H): C 174.005 174.005 173.586 0.419 RESID 68 (H): CA 56.008 56.008 54.791 1.216 RESID 68 (H): CB 32.658 32.658 31.851 0.807 RESID 68 (H): H 9.097 9.097 9.163 -0.066 RESID 69 (L): N 123.932 123.932 129.931 -5.999 RESID 69 (L): HA 5.033 5.033 4.950 0.083 RESID 69 (L): C 175.250 175.250 174.660 0.590 RESID 69 (L): CA 53.927 53.927 53.430 0.497 RESID 69 (L): CB 43.657 43.657 43.831 -0.173 RESID 69 (L): H 8.031 8.031 8.418 -0.387 RESID 70 (V): N 123.453 123.453 128.005 -4.552 RESID 70 (V): HA 4.307 4.307 4.229 0.078 RESID 70 (V): C 174.236 174.236 174.687 -0.451 RESID 70 (V): CA 60.034 60.034 60.217 -0.183 RESID 70 (V): CB 35.108 35.108 34.839 0.269 RESID 70 (V): H 8.940 8.940 8.946 -0.006 RESID 71 (L): N 123.241 123.241 126.032 -2.791 RESID 71 (L): HA 4.601 4.601 4.490 0.111 RESID 71 (L): C 177.607 177.607 177.961 -0.354 RESID 71 (L): CA 54.763 54.763 55.201 -0.438 RESID 71 (L): CB 42.471 42.471 42.209 0.262 RESID 71 (L): H 8.155 8.155 8.618 -0.463 RESID 72 (R): N 123.839 123.839 122.223 1.616 RESID 72 (R): HA 4.076 4.076 4.226 -0.150 RESID 72 (R): C 175.163 175.163 176.581 -1.418 RESID 72 (R): CA 55.909 55.909 56.545 -0.636 RESID 72 (R): CB 31.149 31.149 30.298 0.851 RESID 72 (R): H 8.365 8.365 8.414 -0.049 RESID 73 (L): N 124.497 124.497 120.906 3.591 RESID 73 (L): HA 4.249 4.249 4.315 -0.066 RESID 73 (L): C 177.192 177.192 177.446 -0.254 RESID 73 (L): CA 54.640 54.640 54.387 0.253 RESID 73 (L): CB 42.352 42.352 42.562 -0.210 RESID 73 (L): H 8.219 8.219 7.733 0.486 RESID 74 (R): N 122.174 122.174 121.812 0.362 RESID 74 (R): HA 4.134 4.134 4.040 0.094 RESID 74 (R): C 176.717 176.717 177.222 -0.505 RESID 74 (R): CA 56.554 56.554 57.823 -1.269 RESID 74 (R): CB 30.421 30.421 30.047 0.374 RESID 74 (R): H 8.334 8.334 8.648 -0.314 RESID 75 (G): N 111.081 111.081 113.733 -2.652 RESID 75 (G): C 173.443 173.443 174.931 -1.488 RESID 75 (G): CA 45.126 45.126 44.462 0.664 RESID 75 (G): H 8.367 8.367 8.815 -0.448 N HA C CA CB H RESID 3 (I): -0.873 -0.426 -1.420 -0.010 0.204 -0.413 RESID 4 (F): -0.706 -0.108 -0.286 -1.062 -1.295 -0.432 RESID 5 (V): -0.114 -0.354 0.030 -0.546 -1.109 -0.170 RESID 6 (R): -0.557 -0.234 0.323 0.382 -1.702 -0.385 RESID 7 (T): -3.790 0.346 0.491 -0.384 0.354 -0.127 RESID 8 (L): -1.120 -0.076 1.351 0.264 0.188 0.448 RESID 9 (T): -3.284 0.128 0.013 -0.635 0.265 -0.134 RESID 10 (G): -2.286 ----- 0.554 0.164 ----- -0.152 RESID 11 (R): -0.244 -0.300 0.220 1.007 -0.688 -0.932 RESID 12 (T): -2.988 -0.208 -0.145 0.145 0.383 0.095 RESID 13 (I): 1.685 -0.424 0.350 0.817 -0.849 0.151 RESID 14 (T): 0.492 -0.166 -0.164 0.404 -0.235 0.362 RESID 15 (L): -0.529 -0.142 -1.178 -0.318 0.713 -0.252 RESID 16 (E): -1.884 0.402 0.455 -1.137 -0.632 -0.549 RESID 17 (V): -2.435 -0.074 -0.550 -0.896 -0.064 0.001 RESID 18 (E): 0.270 ----- 1.215 -0.212 -0.854 -0.115 RESID 19 (P): ----- -0.244 -2.172 -0.405 -0.377 ----- RESID 20 (S): -3.945 -0.074 0.440 -0.671 0.458 -1.361 RESID 21 (D): -0.686 -0.275 0.085 0.839 -1.090 -0.078 RESID 22 (T): -2.554 0.159 0.517 -1.770 0.360 -0.303 RESID 23 (I): -2.047 ----- 0.765 -0.223 -1.539 -0.640 RESID 24 (E): ----- 0.010 0.709 0.262 -1.846 ----- RESID 25 (N): 4.222 -0.071 -0.276 0.183 0.423 -0.240 RESID 26 (V): 1.376 -0.337 0.019 0.991 -0.655 0.052 RESID 27 (R): -2.230 0.194 1.116 -0.576 1.343 0.248 RESID 28 (A): -0.025 0.004 0.350 -0.043 -0.664 -0.370 RESID 29 (R): 0.002 -0.148 0.542 -0.346 0.322 -0.263 RESID 30 (I): -0.751 -0.270 -0.020 0.239 -0.735 -0.154 RESID 31 (Q): 2.526 -0.382 -0.399 0.606 -0.315 0.239 RESID 32 (D): -0.008 -0.192 -0.361 0.489 0.540 -0.197 RESID 33 (R): -2.366 -0.328 -0.378 0.092 -0.651 -0.075 RESID 34 (E): -1.369 -0.041 -0.165 -0.874 1.761 0.149 RESID 35 (G): 1.211 ----- -0.367 0.594 ----- 0.179 RESID 36 (I): -1.929 ----- -0.656 -0.548 1.758 -1.567 RESID 38 (P): ----- -0.227 -0.746 0.228 0.819 ----- RESID 39 (D): -1.317 -0.193 -0.182 -0.279 -0.020 -0.346 RESID 40 (Q): 0.958 -0.159 -0.364 0.179 0.098 -0.071 RESID 41 (Q): -1.396 -0.203 0.016 0.053 0.591 -0.264 RESID 42 (R): -2.018 -0.286 -0.419 -0.169 -0.527 -0.031 RESID 43 (L): -3.876 -0.013 -0.442 -0.936 2.349 -0.289 RESID 44 (I): -0.264 -0.152 1.204 -1.247 -0.570 -0.098 RESID 45 (F): -2.392 0.012 -0.281 -0.846 0.623 -0.295 RESID 46 (A): 3.857 -0.165 0.194 -0.330 -0.602 0.326 RESID 47 (G): -1.097 ----- -0.944 0.229 ----- -0.529 RESID 48 (R): 0.673 -0.071 -0.903 -0.182 0.446 0.135 RESID 49 (Q): -1.059 -0.048 -0.257 -0.409 -0.124 -0.136 RESID 50 (L): -3.937 0.015 1.103 0.846 0.235 -0.388 RESID 51 (E): -2.699 0.268 -2.851 -1.701 1.042 -0.396 RESID 52 (D): -6.452 ----- 0.025 -1.348 0.180 -0.424 RESID 53 (G): ----- ----- -0.443 0.070 ----- ----- RESID 54 (R): -1.268 0.039 -0.858 0.133 2.161 -0.375 RESID 55 (T): -1.105 0.135 0.079 -0.556 0.894 -0.127 RESID 56 (L): -2.378 -0.135 1.402 0.561 -1.512 -0.622 RESID 57 (S): -1.444 -0.081 0.953 -0.569 -0.015 -0.132 RESID 58 (D): 2.095 -0.161 0.728 1.196 0.026 -0.103 RESID 59 (Y): 0.046 -0.139 -0.285 0.696 1.329 -0.181 RESID 60 (N): -0.197 -0.135 -0.288 -0.478 0.737 0.107 RESID 61 (I): -0.981 -0.576 -0.939 0.720 -1.149 -1.161 RESID 62 (Q): -0.627 -0.283 -0.889 0.465 0.500 -0.721 RESID 63 (R): -0.613 -0.401 -1.119 -0.507 -0.483 -0.245 RESID 64 (E): -6.769 -1.145 -0.620 0.774 -2.288 0.038 RESID 65 (S): 0.584 -0.393 -1.880 2.339 -0.057 -0.083 RESID 66 (T): -5.255 0.268 -0.561 0.170 0.603 -0.217 RESID 67 (L): -1.568 0.248 -0.526 -0.694 1.004 0.101 RESID 68 (H): -4.642 -0.104 0.419 1.216 0.807 -0.066 RESID 69 (L): -5.999 0.083 0.590 0.497 -0.173 -0.387 RESID 70 (V): -4.552 0.078 -0.451 -0.183 0.269 -0.006 RESID 71 (L): -2.791 0.111 -0.354 -0.438 0.262 -0.463 RESID 72 (R): 1.616 -0.150 -1.418 -0.636 0.851 -0.049 RESID 73 (L): 3.591 -0.066 -0.254 0.253 -0.210 0.486 RESID 74 (R): 0.362 0.094 -0.505 -1.269 0.374 -0.314 RESID 75 (G): -2.652 ----- -1.488 0.664 ----- -0.448 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 69 Average Difference: 1.225 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 74 Average Difference: 0.082 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 73 Average Difference: 0.175 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 0.729 ppm Count: 73 Average Difference: 0.060 +/- 0.732 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 68 Average Difference: -0.035 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 69 Average Difference: 0.211 +/- 0.370 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 125.686 -2.051 RESID 2 (Q): HA 4.945 4.945 5.378 -0.433 RESID 2 (Q): C 175.532 175.532 175.638 -0.106 RESID 2 (Q): CA 55.409 55.409 54.637 0.772 RESID 2 (Q): CB 30.178 30.178 30.324 -0.146 RESID 2 (Q): H 8.758 8.758 8.519 0.239 RESID 3 (I): N 115.778 115.778 117.182 -1.404 RESID 3 (I): HA 4.063 4.063 4.516 -0.453 RESID 3 (I): C 172.370 172.370 173.743 -1.373 RESID 3 (I): CA 59.419 59.419 59.394 0.025 RESID 3 (I): CB 41.887 41.887 41.578 0.309 RESID 3 (I): H 8.332 8.332 8.732 -0.400 RESID 4 (F): N 118.678 118.678 120.892 -2.214 RESID 4 (F): HA 5.520 5.520 5.419 0.101 RESID 4 (F): C 175.137 175.137 175.049 0.088 RESID 4 (F): CA 54.970 54.970 55.961 -0.991 RESID 4 (F): CB 41.073 41.073 41.230 -0.157 RESID 4 (F): H 8.530 8.530 8.905 -0.375 RESID 5 (V): N 120.916 120.916 123.482 -2.566 RESID 5 (V): HA 4.687 4.687 4.648 0.039 RESID 5 (V): C 174.525 174.525 174.752 -0.227 RESID 5 (V): CA 60.407 60.407 61.425 -1.018 RESID 5 (V): CB 33.966 33.966 33.047 0.919 RESID 5 (V): H 9.109 9.109 9.232 -0.123 RESID 6 (R): N 128.471 128.471 128.888 -0.417 RESID 6 (R): HA 4.951 4.951 5.344 -0.393 RESID 6 (R): C 176.473 176.473 175.559 0.914 RESID 6 (R): CA 54.545 54.545 54.614 -0.069 RESID 6 (R): CB 31.226 31.226 33.132 -1.906 RESID 6 (R): H 8.931 8.931 8.991 -0.060 RESID 7 (T): N 117.140 117.140 120.924 -3.784 RESID 7 (T): HA 4.648 4.648 4.783 -0.135 RESID 7 (T): C 176.629 176.629 176.458 0.171 RESID 7 (T): CA 60.971 60.971 60.685 0.286 RESID 7 (T): CB 70.259 70.259 70.572 -0.313 RESID 7 (T): H 8.670 8.670 8.789 -0.119 RESID 8 (L): N 120.643 120.643 123.196 -2.553 RESID 8 (L): HA 4.118 4.118 4.356 -0.238 RESID 8 (L): C 178.830 178.830 177.430 1.400 RESID 8 (L): CA 57.619 57.619 57.382 0.237 RESID 8 (L): CB 41.881 41.881 42.121 -0.240 RESID 8 (L): H 9.002 9.002 8.633 0.369 RESID 9 (T): N 105.578 105.578 108.498 -2.920 RESID 9 (T): HA 4.429 4.429 4.273 0.156 RESID 9 (T): C 175.393 175.393 175.562 -0.169 RESID 9 (T): CA 61.346 61.346 62.074 -0.728 RESID 9 (T): CB 69.219 69.219 69.306 -0.087 RESID 9 (T): H 7.500 7.500 7.849 -0.349 RESID 10 (G): N 109.475 109.475 110.834 -1.359 RESID 10 (G): C 173.877 173.877 173.779 0.098 RESID 10 (G): CA 45.130 45.130 44.687 0.443 RESID 10 (G): H 7.781 7.781 7.827 -0.046 RESID 11 (R): N 120.940 120.940 122.154 -1.214 RESID 11 (R): HA 4.244 4.244 4.327 -0.083 RESID 11 (R): C 175.467 175.467 175.242 0.225 RESID 11 (R): CA 56.011 56.011 56.595 -0.584 RESID 11 (R): CB 30.820 30.820 30.963 -0.143 RESID 11 (R): H 7.098 7.098 7.542 -0.444 RESID 12 (T): N 120.414 120.414 121.741 -1.327 RESID 12 (T): HA 5.051 5.051 5.247 -0.196 RESID 12 (T): C 174.290 174.290 174.377 -0.087 RESID 12 (T): CA 62.090 62.090 61.765 0.325 RESID 12 (T): CB 70.059 70.059 70.079 -0.020 RESID 12 (T): H 8.600 8.600 8.321 0.279 RESID 13 (I): N 125.441 125.441 122.563 2.878 RESID 13 (I): HA 4.445 4.445 4.751 -0.306 RESID 13 (I): C 174.782 174.782 174.342 0.440 RESID 13 (I): CA 59.820 59.820 59.147 0.673 RESID 13 (I): CB 40.712 40.712 41.195 -0.483 RESID 13 (I): H 9.204 9.204 9.014 0.190 RESID 14 (T): N 120.088 120.088 119.578 0.510 RESID 14 (T): HA 4.894 4.894 4.882 0.012 RESID 14 (T): C 173.625 173.625 173.241 0.384 RESID 14 (T): CA 61.686 61.686 61.917 -0.231 RESID 14 (T): CB 69.707 69.707 69.517 0.190 RESID 14 (T): H 8.568 8.568 8.422 0.146 RESID 15 (L): N 125.924 125.924 126.282 -0.358 RESID 15 (L): HA 4.528 4.528 4.612 -0.084 RESID 15 (L): C 174.050 174.050 175.469 -1.419 RESID 15 (L): CA 53.150 53.150 53.547 -0.397 RESID 15 (L): CB 46.445 46.445 45.024 1.421 RESID 15 (L): H 8.682 8.682 8.875 -0.193 RESID 16 (E): N 123.280 123.280 125.522 -2.242 RESID 16 (E): HA 4.722 4.722 4.370 0.352 RESID 16 (E): C 175.933 175.933 175.682 0.251 RESID 16 (E): CA 54.968 54.968 56.193 -1.225 RESID 16 (E): CB 29.344 29.344 29.985 -0.641 RESID 16 (E): H 8.091 8.091 8.655 -0.564 RESID 17 (V): N 118.847 118.847 122.288 -3.441 RESID 17 (V): HA 4.599 4.599 4.761 -0.162 RESID 17 (V): C 174.040 174.040 174.508 -0.468 RESID 17 (V): CA 58.568 58.568 59.325 -0.757 RESID 17 (V): CB 35.917 35.917 35.073 0.844 RESID 17 (V): H 8.834 8.834 8.700 0.134 RESID 18 (E): N 119.485 119.485 119.125 0.360 RESID 18 (E): C 176.152 176.152 174.919 1.233 RESID 18 (E): CA 52.757 52.757 52.975 -0.218 RESID 18 (E): CB 30.527 30.527 31.432 -0.905 RESID 18 (E): H 8.506 8.506 8.609 -0.103 RESID 19 (P): HA 3.961 3.961 4.207 -0.246 RESID 19 (P): C 175.090 175.090 177.182 -2.092 RESID 19 (P): CA 65.194 65.194 65.595 -0.401 RESID 19 (P): CB 31.706 31.706 32.109 -0.403 RESID 20 (S): N 103.878 103.878 107.586 -3.708 RESID 20 (S): HA 4.224 4.224 4.318 -0.094 RESID 20 (S): C 174.223 174.223 173.758 0.465 RESID 20 (S): CA 57.265 57.265 57.754 -0.489 RESID 20 (S): CB 63.366 63.366 62.917 0.449 RESID 20 (S): H 6.925 6.925 8.264 -1.339 RESID 21 (D): N 123.859 123.859 124.694 -0.835 RESID 21 (D): HA 4.525 4.525 4.802 -0.277 RESID 21 (D): C 175.982 175.982 175.976 0.006 RESID 21 (D): CA 55.545 55.545 54.786 0.758 RESID 21 (D): CB 40.785 40.785 41.815 -1.030 RESID 21 (D): H 7.887 7.887 7.939 -0.052 RESID 22 (T): N 109.042 109.042 112.333 -3.291 RESID 22 (T): HA 4.673 4.673 4.651 0.022 RESID 22 (T): C 176.690 176.690 176.184 0.506 RESID 22 (T): CA 59.642 59.642 61.331 -1.688 RESID 22 (T): CB 71.029 71.029 70.638 0.391 RESID 22 (T): H 7.887 7.887 8.201 -0.314 RESID 23 (I): N 120.060 120.060 121.086 -1.026 RESID 23 (I): C 178.601 178.601 177.727 0.874 RESID 23 (I): CA 62.172 62.172 62.030 0.142 RESID 23 (I): CB 34.572 34.572 36.136 -1.564 RESID 23 (I): H 8.405 8.405 8.580 -0.175 RESID 24 (E): HA 3.802 3.802 3.993 -0.191 RESID 24 (E): C 179.319 179.319 178.614 0.705 RESID 24 (E): CA 60.527 60.527 59.883 0.644 RESID 24 (E): CB 27.632 27.632 29.346 -1.714 RESID 25 (N): N 122.140 122.140 117.976 4.164 RESID 25 (N): HA 4.401 4.401 4.479 -0.078 RESID 25 (N): C 177.799 177.799 178.020 -0.221 RESID 25 (N): CA 56.158 56.158 55.865 0.293 RESID 25 (N): CB 38.476 38.476 38.001 0.475 RESID 25 (N): H 7.626 7.626 7.697 -0.071 RESID 26 (V): N 122.256 122.256 120.754 1.502 RESID 26 (V): HA 3.261 3.261 3.588 -0.327 RESID 26 (V): C 177.913 177.913 178.037 -0.124 RESID 26 (V): CA 67.519 67.519 66.572 0.947 RESID 26 (V): CB 30.781 30.781 31.125 -0.344 RESID 26 (V): H 7.850 7.850 7.677 0.173 RESID 27 (R): N 117.510 117.510 119.344 -1.834 RESID 27 (R): HA 4.307 4.307 4.138 0.169 RESID 27 (R): C 179.974 179.974 178.954 1.020 RESID 27 (R): CA 59.104 59.104 59.678 -0.574 RESID 27 (R): CB 31.290 31.290 29.877 1.413 RESID 27 (R): H 8.626 8.626 8.560 0.066 RESID 28 (A): N 122.219 122.219 122.186 0.033 RESID 28 (A): HA 4.004 4.004 3.998 0.006 RESID 28 (A): C 179.830 179.830 179.481 0.349 RESID 28 (A): CA 55.187 55.187 55.221 -0.035 RESID 28 (A): CB 17.680 17.680 18.361 -0.681 RESID 28 (A): H 7.729 7.729 7.968 -0.239 RESID 29 (R): N 118.597 118.597 118.523 0.074 RESID 29 (R): HA 4.073 4.073 4.196 -0.123 RESID 29 (R): C 179.777 179.777 179.322 0.455 RESID 29 (R): CA 58.730 58.730 59.149 -0.419 RESID 29 (R): CB 30.472 30.472 30.125 0.347 RESID 29 (R): H 7.724 7.724 8.004 -0.280 RESID 30 (I): N 120.180 120.180 121.655 -1.475 RESID 30 (I): HA 3.372 3.372 3.645 -0.273 RESID 30 (I): C 177.651 177.651 177.680 -0.029 RESID 30 (I): CA 65.438 65.438 65.282 0.156 RESID 30 (I): CB 36.969 36.969 37.716 -0.747 RESID 30 (I): H 8.083 8.083 8.274 -0.191 RESID 31 (Q): N 122.801 122.801 120.049 2.752 RESID 31 (Q): HA 3.718 3.718 4.069 -0.351 RESID 31 (Q): C 178.407 178.407 178.284 0.123 RESID 31 (Q): CA 59.638 59.638 59.006 0.632 RESID 31 (Q): CB 27.647 27.647 28.009 -0.362 RESID 31 (Q): H 8.402 8.402 8.261 0.141 RESID 32 (D): N 119.437 119.437 118.805 0.632 RESID 32 (D): HA 4.224 4.224 4.474 -0.250 RESID 32 (D): C 177.293 177.293 178.062 -0.769 RESID 32 (D): CA 57.121 57.121 56.419 0.702 RESID 32 (D): CB 41.061 41.061 40.645 0.416 RESID 32 (D): H 7.927 7.927 7.990 -0.063 RESID 33 (R): N 115.830 115.830 117.255 -1.425 RESID 33 (R): HA 4.157 4.157 4.437 -0.280 RESID 33 (R): C 177.476 177.476 177.138 0.338 RESID 33 (R): CA 57.189 57.189 57.428 -0.240 RESID 33 (R): CB 30.945 30.945 31.780 -0.835 RESID 33 (R): H 7.483 7.483 7.620 -0.137 RESID 34 (E): N 114.542 114.542 114.649 -0.107 RESID 34 (E): HA 4.338 4.338 4.463 -0.125 RESID 34 (E): C 177.414 177.414 177.278 0.136 RESID 34 (E): CA 55.521 55.521 56.493 -0.972 RESID 34 (E): CB 32.594 32.594 31.628 0.966 RESID 34 (E): H 8.494 8.494 8.215 0.279 RESID 35 (G): N 109.092 109.092 108.343 0.749 RESID 35 (G): C 173.805 173.805 174.448 -0.643 RESID 35 (G): CA 46.044 46.044 45.368 0.676 RESID 35 (G): H 8.185 8.185 8.018 0.167 RESID 36 (I): N 119.935 119.935 121.899 -1.964 RESID 36 (I): C 173.237 173.237 173.887 -0.650 RESID 36 (I): CA 57.537 57.537 58.039 -0.503 RESID 36 (I): CB 40.384 40.384 38.710 1.674 RESID 36 (I): H 6.068 6.068 7.632 -1.564 RESID 38 (P): HA 3.919 3.919 4.160 -0.241 RESID 38 (P): C 177.523 177.523 178.216 -0.693 RESID 38 (P): CA 65.763 65.763 65.519 0.244 RESID 38 (P): CB 32.570 32.570 31.754 0.816 RESID 39 (D): N 113.259 113.259 114.620 -1.361 RESID 39 (D): HA 4.268 4.268 4.473 -0.205 RESID 39 (D): C 176.487 176.487 176.688 -0.201 RESID 39 (D): CA 55.361 55.361 55.599 -0.238 RESID 39 (D): CB 39.701 39.701 39.707 -0.006 RESID 39 (D): H 8.301 8.301 8.646 -0.345 RESID 40 (Q): N 116.910 116.910 115.945 0.965 RESID 40 (Q): HA 4.309 4.309 4.463 -0.154 RESID 40 (Q): C 175.138 175.138 175.611 -0.473 RESID 40 (Q): CA 55.634 55.634 55.599 0.035 RESID 40 (Q): CB 30.061 30.061 30.061 -0.000 RESID 40 (Q): H 7.750 7.750 7.813 -0.063 RESID 41 (Q): N 118.112 118.112 119.630 -1.518 RESID 41 (Q): HA 4.282 4.282 4.520 -0.238 RESID 41 (Q): C 175.382 175.382 175.238 0.144 RESID 41 (Q): CA 55.656 55.656 55.583 0.073 RESID 41 (Q): CB 31.208 31.208 30.501 0.707 RESID 41 (Q): H 7.353 7.353 7.587 -0.234 RESID 42 (R): N 123.915 123.915 126.173 -2.258 RESID 42 (R): HA 4.369 4.369 4.660 -0.291 RESID 42 (R): C 173.501 173.501 174.008 -0.507 RESID 42 (R): CA 54.678 54.678 54.900 -0.222 RESID 42 (R): CB 31.434 31.434 32.039 -0.605 RESID 42 (R): H 8.710 8.710 8.589 0.121 RESID 43 (L): N 124.217 124.217 128.198 -3.981 RESID 43 (L): HA 5.170 5.170 5.338 -0.168 RESID 43 (L): C 175.293 175.293 175.771 -0.478 RESID 43 (L): CA 52.916 52.916 53.745 -0.828 RESID 43 (L): CB 45.962 45.962 43.682 2.280 RESID 43 (L): H 8.565 8.565 8.854 -0.289 RESID 44 (I): N 122.043 122.043 122.172 -0.129 RESID 44 (I): HA 4.802 4.802 4.976 -0.174 RESID 44 (I): C 175.437 175.437 174.248 1.189 RESID 44 (I): CA 58.829 58.829 60.008 -1.179 RESID 44 (I): CB 40.949 40.949 41.901 -0.952 RESID 44 (I): H 9.029 9.029 9.169 -0.141 RESID 45 (F): N 124.468 124.468 126.369 -1.901 RESID 45 (F): HA 5.042 5.042 5.072 -0.030 RESID 45 (F): C 174.454 174.454 174.687 -0.233 RESID 45 (F): CA 56.217 56.217 57.195 -0.978 RESID 45 (F): CB 43.314 43.314 42.718 0.596 RESID 45 (F): H 8.749 8.749 8.926 -0.177 RESID 46 (A): N 133.393 133.393 129.940 3.453 RESID 46 (A): HA 3.557 3.557 3.726 -0.169 RESID 46 (A): C 177.125 177.125 177.152 -0.027 RESID 46 (A): CA 52.449 52.449 52.901 -0.452 RESID 46 (A): CB 16.302 16.302 16.909 -0.607 RESID 46 (A): H 8.969 8.969 9.081 -0.112 RESID 47 (G): N 102.291 102.291 103.205 -0.914 RESID 47 (G): C 173.527 173.527 174.523 -0.996 RESID 47 (G): CA 45.289 45.289 45.024 0.265 RESID 47 (G): H 7.904 7.904 8.536 -0.632 RESID 48 (R): N 121.697 121.697 121.736 -0.039 RESID 48 (R): HA 4.483 4.483 4.555 -0.072 RESID 48 (R): C 174.250 174.250 175.292 -1.042 RESID 48 (R): CA 54.536 54.536 54.947 -0.411 RESID 48 (R): CB 32.334 32.334 31.630 0.704 RESID 48 (R): H 7.942 7.942 7.934 0.008 RESID 49 (Q): N 123.423 123.423 124.827 -1.404 RESID 49 (Q): HA 4.433 4.433 4.457 -0.024 RESID 49 (Q): C 175.217 175.217 174.866 0.351 RESID 49 (Q): CA 55.824 55.824 56.344 -0.520 RESID 49 (Q): CB 29.378 29.378 29.539 -0.161 RESID 49 (Q): H 8.588 8.588 8.794 -0.206 RESID 50 (L): N 124.828 124.828 128.508 -3.680 RESID 50 (L): HA 3.896 3.896 3.939 -0.043 RESID 50 (L): C 176.680 176.680 175.599 1.081 RESID 50 (L): CA 54.287 54.287 54.479 -0.192 RESID 50 (L): CB 41.317 41.317 41.548 -0.231 RESID 50 (L): H 8.444 8.444 8.849 -0.405 RESID 51 (E): N 123.313 123.313 125.210 -1.897 RESID 51 (E): HA 4.452 4.452 4.581 -0.129 RESID 51 (E): C 174.438 174.438 176.811 -2.373 RESID 51 (E): CA 54.942 54.942 55.545 -0.603 RESID 51 (E): CB 32.217 32.217 31.860 0.356 RESID 51 (E): H 8.250 8.250 8.904 -0.654 RESID 52 (D): N 119.305 119.305 123.894 -4.589 RESID 52 (D): C 177.576 177.576 177.824 -0.248 RESID 52 (D): CA 55.439 55.439 56.709 -1.270 RESID 52 (D): CB 40.374 40.374 40.648 -0.274 RESID 52 (D): H 8.285 8.285 8.820 -0.535 RESID 53 (G): C 174.245 174.245 174.412 -0.167 RESID 53 (G): CA 44.983 44.983 45.171 -0.188 RESID 54 (R): N 118.866 118.866 119.826 -0.960 RESID 54 (R): HA 4.662 4.662 4.976 -0.314 RESID 54 (R): C 175.360 175.360 174.996 0.364 RESID 54 (R): CA 53.905 53.905 54.142 -0.237 RESID 54 (R): CB 33.560 33.560 33.932 -0.372 RESID 54 (R): H 7.236 7.236 7.696 -0.460 RESID 55 (T): N 109.932 109.932 111.226 -1.294 RESID 55 (T): HA 5.082 5.082 5.039 0.043 RESID 55 (T): C 176.366 176.366 176.469 -0.103 RESID 55 (T): CA 59.655 59.655 59.381 0.274 RESID 55 (T): CB 72.290 72.290 71.667 0.623 RESID 55 (T): H 8.876 8.876 9.132 -0.256 RESID 56 (L): N 118.277 118.277 121.402 -3.125 RESID 56 (L): HA 3.910 3.910 4.016 -0.106 RESID 56 (L): C 180.572 180.572 178.634 1.938 RESID 56 (L): CA 58.753 58.753 58.409 0.344 RESID 56 (L): CB 40.221 40.221 41.289 -1.068 RESID 56 (L): H 8.077 8.077 8.745 -0.668 RESID 57 (S): N 113.377 113.377 113.891 -0.514 RESID 57 (S): HA 4.103 4.103 4.180 -0.077 RESID 57 (S): C 178.080 178.080 176.850 1.230 RESID 57 (S): CA 61.041 61.041 61.184 -0.143 RESID 57 (S): CB 62.472 62.472 62.667 -0.195 RESID 57 (S): H 8.339 8.339 8.530 -0.191 RESID 58 (D): N 124.332 124.332 121.989 2.343 RESID 58 (D): HA 4.167 4.167 4.451 -0.284 RESID 58 (D): C 177.173 177.173 176.329 0.844 RESID 58 (D): CA 57.445 57.445 56.248 1.197 RESID 58 (D): CB 40.287 40.287 40.525 -0.238 RESID 58 (D): H 7.789 7.789 8.064 -0.275 RESID 59 (Y): N 115.807 115.807 115.754 0.053 RESID 59 (Y): HA 4.455 4.455 4.567 -0.112 RESID 59 (Y): C 174.445 174.445 175.013 -0.568 RESID 59 (Y): CA 58.351 58.351 57.777 0.574 RESID 59 (Y): CB 39.887 39.887 38.175 1.712 RESID 59 (Y): H 7.183 7.183 7.375 -0.192 RESID 60 (N): N 115.490 115.490 115.640 -0.150 RESID 60 (N): HA 4.216 4.216 4.354 -0.138 RESID 60 (N): C 173.986 173.986 174.273 -0.287 RESID 60 (N): CA 54.193 54.193 54.633 -0.440 RESID 60 (N): CB 37.215 37.215 36.461 0.754 RESID 60 (N): H 8.041 8.041 7.827 0.214 RESID 61 (I): N 118.811 118.811 120.497 -1.686 RESID 61 (I): HA 3.159 3.159 3.652 -0.493 RESID 61 (I): C 174.202 174.202 174.520 -0.318 RESID 61 (I): CA 62.449 62.449 61.688 0.761 RESID 61 (I): CB 36.592 36.592 37.394 -0.802 RESID 61 (I): H 7.016 7.016 8.049 -1.033 RESID 62 (Q): N 124.972 124.972 125.607 -0.635 RESID 62 (Q): HA 4.381 4.381 4.645 -0.264 RESID 62 (Q): C 175.245 175.245 176.068 -0.823 RESID 62 (Q): CA 53.510 53.510 53.091 0.419 RESID 62 (Q): CB 31.806 31.806 31.333 0.473 RESID 62 (Q): H 7.486 7.486 8.203 -0.717 RESID 63 (R): N 120.380 120.380 120.643 -0.263 RESID 63 (R): HA 3.827 3.827 4.199 -0.372 RESID 63 (R): C 175.804 175.804 177.362 -1.558 RESID 63 (R): CA 57.696 57.696 58.132 -0.436 RESID 63 (R): CB 30.032 30.032 30.570 -0.538 RESID 63 (R): H 8.331 8.331 8.558 -0.227 RESID 64 (E): N 115.308 115.308 123.196 -7.888 RESID 64 (E): HA 3.177 3.177 4.313 -1.136 RESID 64 (E): C 175.039 175.039 175.174 -0.135 RESID 64 (E): CA 58.743 58.743 57.667 1.076 RESID 64 (E): CB 25.967 25.967 28.087 -2.119 RESID 64 (E): H 9.208 9.208 9.029 0.179 RESID 65 (S): N 115.356 115.356 114.709 0.647 RESID 65 (S): HA 4.481 4.481 4.842 -0.361 RESID 65 (S): C 171.932 171.932 173.753 -1.821 RESID 65 (S): CA 61.046 61.046 58.064 2.982 RESID 65 (S): CB 64.853 64.853 65.430 -0.577 RESID 65 (S): H 7.687 7.687 7.890 -0.203 RESID 66 (T): N 117.478 117.478 121.511 -4.033 RESID 66 (T): HA 5.113 5.113 4.936 0.177 RESID 66 (T): C 173.387 173.387 174.004 -0.617 RESID 66 (T): CA 62.424 62.424 62.370 0.055 RESID 66 (T): CB 70.200 70.200 69.207 0.993 RESID 66 (T): H 8.593 8.593 8.677 -0.084 RESID 67 (L): N 127.755 127.755 128.714 -0.959 RESID 67 (L): HA 4.932 4.932 4.571 0.361 RESID 67 (L): C 175.084 175.084 175.602 -0.518 RESID 67 (L): CA 53.671 53.671 54.136 -0.465 RESID 67 (L): CB 44.098 44.098 43.727 0.371 RESID 67 (L): H 9.288 9.288 9.225 0.063 RESID 68 (H): N 119.986 119.986 121.221 -1.235 RESID 68 (H): HA 4.915 4.915 5.074 -0.159 RESID 68 (H): C 174.005 174.005 173.885 0.120 RESID 68 (H): CA 56.008 56.008 55.195 0.813 RESID 68 (H): CB 32.658 32.658 31.052 1.606 RESID 68 (H): H 9.097 9.097 9.082 0.015 RESID 69 (L): N 123.932 123.932 128.420 -4.488 RESID 69 (L): HA 5.033 5.033 5.169 -0.136 RESID 69 (L): C 175.250 175.250 174.837 0.413 RESID 69 (L): CA 53.927 53.927 53.299 0.628 RESID 69 (L): CB 43.657 43.657 44.076 -0.419 RESID 69 (L): H 8.031 8.031 9.080 -1.049 RESID 70 (V): N 123.453 123.453 127.919 -4.466 RESID 70 (V): HA 4.307 4.307 4.383 -0.076 RESID 70 (V): C 174.236 174.236 174.847 -0.611 RESID 70 (V): CA 60.034 60.034 60.445 -0.411 RESID 70 (V): CB 35.108 35.108 35.369 -0.261 RESID 70 (V): H 8.940 8.940 9.103 -0.163 RESID 71 (L): N 123.241 123.241 126.830 -3.589 RESID 71 (L): HA 4.601 4.601 4.573 0.028 RESID 71 (L): C 177.607 177.607 177.951 -0.344 RESID 71 (L): CA 54.763 54.763 54.968 -0.205 RESID 71 (L): CB 42.471 42.471 41.774 0.697 RESID 71 (L): H 8.155 8.155 8.695 -0.540 RESID 72 (R): N 123.839 123.839 124.293 -0.454 RESID 72 (R): HA 4.076 4.076 4.091 -0.015 RESID 72 (R): C 175.163 175.163 177.275 -2.112 RESID 72 (R): CA 55.909 55.909 58.885 -2.976 RESID 72 (R): CB 31.149 31.149 30.206 0.943 RESID 72 (R): H 8.365 8.365 8.598 -0.233 RESID 73 (L): N 124.497 124.497 117.752 6.745 RESID 73 (L): HA 4.249 4.249 4.306 -0.057 RESID 73 (L): C 177.192 177.192 177.966 -0.774 RESID 73 (L): CA 54.640 54.640 56.011 -1.371 RESID 73 (L): CB 42.352 42.352 41.749 0.603 RESID 73 (L): H 8.219 8.219 7.935 0.284 RESID 74 (R): N 122.174 122.174 118.878 3.296 RESID 74 (R): HA 4.134 4.134 4.431 -0.297 RESID 74 (R): C 176.717 176.717 176.639 0.078 RESID 74 (R): CA 56.554 56.554 55.634 0.920 RESID 74 (R): CB 30.421 30.421 30.619 -0.198 RESID 74 (R): H 8.334 8.334 7.705 0.629 RESID 75 (G): N 111.081 111.081 106.571 4.510 RESID 75 (G): C 173.443 173.443 174.918 -1.475 RESID 75 (G): CA 45.126 45.126 44.720 0.406 RESID 75 (G): H 8.367 8.367 7.538 0.829 N HA C CA CB H RESID 3 (I): -1.404 -0.453 -1.373 0.025 0.309 -0.400 RESID 4 (F): -2.214 0.101 0.088 -0.991 -0.157 -0.375 RESID 5 (V): -2.566 0.039 -0.227 -1.018 0.919 -0.123 RESID 6 (R): -0.417 -0.393 0.914 -0.069 -1.906 -0.060 RESID 7 (T): -3.784 -0.135 0.171 0.286 -0.313 -0.119 RESID 8 (L): -2.553 -0.238 1.400 0.237 -0.240 0.369 RESID 9 (T): -2.920 0.156 -0.169 -0.728 -0.087 -0.349 RESID 10 (G): -1.359 ----- 0.098 0.443 ----- -0.046 RESID 11 (R): -1.214 -0.083 0.225 -0.584 -0.143 -0.444 RESID 12 (T): -1.327 -0.196 -0.087 0.325 -0.020 0.279 RESID 13 (I): 2.878 -0.306 0.440 0.673 -0.483 0.190 RESID 14 (T): 0.510 0.012 0.384 -0.231 0.190 0.146 RESID 15 (L): -0.358 -0.084 -1.419 -0.397 1.421 -0.193 RESID 16 (E): -2.242 0.352 0.251 -1.225 -0.641 -0.564 RESID 17 (V): -3.441 -0.162 -0.468 -0.757 0.844 0.134 RESID 18 (E): 0.360 ----- 1.233 -0.218 -0.905 -0.103 RESID 19 (P): ----- -0.246 -2.092 -0.401 -0.403 ----- RESID 20 (S): -3.708 -0.094 0.465 -0.489 0.449 -1.339 RESID 21 (D): -0.835 -0.277 0.006 0.758 -1.030 -0.052 RESID 22 (T): -3.291 0.022 0.506 -1.688 0.391 -0.314 RESID 23 (I): -1.026 ----- 0.874 0.142 -1.564 -0.175 RESID 24 (E): ----- -0.191 0.705 0.644 -1.714 ----- RESID 25 (N): 4.164 -0.078 -0.221 0.293 0.475 -0.071 RESID 26 (V): 1.502 -0.327 -0.124 0.947 -0.344 0.173 RESID 27 (R): -1.834 0.169 1.020 -0.574 1.413 0.066 RESID 28 (A): 0.033 0.006 0.349 -0.035 -0.681 -0.239 RESID 29 (R): 0.074 -0.123 0.455 -0.419 0.347 -0.280 RESID 30 (I): -1.475 -0.273 -0.029 0.156 -0.747 -0.191 RESID 31 (Q): 2.752 -0.351 0.123 0.632 -0.362 0.141 RESID 32 (D): 0.632 -0.250 -0.769 0.702 0.416 -0.063 RESID 33 (R): -1.425 -0.280 0.338 -0.240 -0.835 -0.137 RESID 34 (E): -0.107 -0.125 0.136 -0.972 0.966 0.279 RESID 35 (G): 0.749 ----- -0.643 0.676 ----- 0.167 RESID 36 (I): -1.964 ----- -0.650 -0.503 1.674 -1.564 RESID 38 (P): ----- -0.241 -0.693 0.244 0.816 ----- RESID 39 (D): -1.361 -0.205 -0.201 -0.238 -0.006 -0.345 RESID 40 (Q): 0.965 -0.154 -0.473 0.035 -0.000 -0.063 RESID 41 (Q): -1.518 -0.238 0.144 0.073 0.707 -0.234 RESID 42 (R): -2.258 -0.291 -0.507 -0.222 -0.605 0.121 RESID 43 (L): -3.981 -0.168 -0.478 -0.828 2.280 -0.289 RESID 44 (I): -0.129 -0.174 1.189 -1.179 -0.952 -0.141 RESID 45 (F): -1.901 -0.030 -0.233 -0.978 0.596 -0.177 RESID 46 (A): 3.453 -0.169 -0.027 -0.452 -0.607 -0.112 RESID 47 (G): -0.914 ----- -0.996 0.265 ----- -0.632 RESID 48 (R): -0.039 -0.072 -1.042 -0.411 0.704 0.008 RESID 49 (Q): -1.404 -0.024 0.351 -0.520 -0.161 -0.206 RESID 50 (L): -3.680 -0.043 1.081 -0.192 -0.231 -0.405 RESID 51 (E): -1.897 -0.129 -2.373 -0.603 0.356 -0.654 RESID 52 (D): -4.589 ----- -0.248 -1.270 -0.274 -0.535 RESID 53 (G): ----- ----- -0.167 -0.188 ----- ----- RESID 54 (R): -0.960 -0.314 0.364 -0.237 -0.372 -0.460 RESID 55 (T): -1.294 0.043 -0.103 0.274 0.623 -0.256 RESID 56 (L): -3.125 -0.106 1.938 0.344 -1.068 -0.668 RESID 57 (S): -0.514 -0.077 1.230 -0.143 -0.195 -0.191 RESID 58 (D): 2.343 -0.284 0.844 1.197 -0.238 -0.275 RESID 59 (Y): 0.053 -0.112 -0.568 0.574 1.712 -0.192 RESID 60 (N): -0.150 -0.138 -0.287 -0.440 0.754 0.214 RESID 61 (I): -1.686 -0.493 -0.318 0.761 -0.802 -1.033 RESID 62 (Q): -0.635 -0.264 -0.823 0.419 0.473 -0.717 RESID 63 (R): -0.263 -0.372 -1.558 -0.436 -0.538 -0.227 RESID 64 (E): -7.888 -1.136 -0.135 1.076 -2.119 0.179 RESID 65 (S): 0.647 -0.361 -1.821 2.982 -0.577 -0.203 RESID 66 (T): -4.033 0.177 -0.617 0.055 0.993 -0.084 RESID 67 (L): -0.959 0.361 -0.518 -0.465 0.371 0.063 RESID 68 (H): -1.235 -0.159 0.120 0.813 1.606 0.015 RESID 69 (L): -4.488 -0.136 0.413 0.628 -0.419 -1.049 RESID 70 (V): -4.466 -0.076 -0.611 -0.411 -0.261 -0.163 RESID 71 (L): -3.589 0.028 -0.344 -0.205 0.697 -0.540 RESID 72 (R): -0.454 -0.015 -2.112 -2.976 0.943 -0.233 RESID 73 (L): 6.745 -0.057 -0.774 -1.371 0.603 0.284 RESID 74 (R): 3.296 -0.297 0.078 0.920 -0.198 0.629 RESID 75 (G): 4.510 ----- -1.475 0.406 ----- 0.829 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 69 Average Difference: 0.975 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 74 Average Difference: 0.117 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 73 Average Difference: 0.136 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 73 Average Difference: 0.089 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 68 Average Difference: -0.025 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 69 Average Difference: 0.185 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 124.947 -1.312 RESID 2 (Q): HA 4.945 4.945 5.319 -0.374 RESID 2 (Q): C 175.532 175.532 175.604 -0.072 RESID 2 (Q): CA 55.409 55.409 54.661 0.748 RESID 2 (Q): CB 30.178 30.178 30.452 -0.274 RESID 2 (Q): H 8.758 8.758 8.482 0.276 RESID 3 (I): N 115.778 115.778 116.306 -0.528 RESID 3 (I): HA 4.063 4.063 4.446 -0.383 RESID 3 (I): C 172.370 172.370 173.503 -1.133 RESID 3 (I): CA 59.419 59.419 59.456 -0.037 RESID 3 (I): CB 41.887 41.887 41.813 0.074 RESID 3 (I): H 8.332 8.332 8.614 -0.282 RESID 4 (F): N 118.678 118.678 119.720 -1.042 RESID 4 (F): HA 5.520 5.520 5.597 -0.077 RESID 4 (F): C 175.137 175.137 175.245 -0.108 RESID 4 (F): CA 54.970 54.970 55.852 -0.882 RESID 4 (F): CB 41.073 41.073 42.230 -1.157 RESID 4 (F): H 8.530 8.530 8.740 -0.210 RESID 5 (V): N 120.916 120.916 121.683 -0.767 RESID 5 (V): HA 4.687 4.687 4.630 0.057 RESID 5 (V): C 174.525 174.525 174.530 -0.005 RESID 5 (V): CA 60.407 60.407 61.372 -0.965 RESID 5 (V): CB 33.966 33.966 34.813 -0.847 RESID 5 (V): H 9.109 9.109 9.106 0.003 RESID 6 (R): N 128.471 128.471 128.869 -0.398 RESID 6 (R): HA 4.951 4.951 5.353 -0.402 RESID 6 (R): C 176.473 176.473 176.311 0.162 RESID 6 (R): CA 54.545 54.545 54.363 0.182 RESID 6 (R): CB 31.226 31.226 32.512 -1.286 RESID 6 (R): H 8.931 8.931 9.242 -0.311 RESID 7 (T): N 117.140 117.140 119.163 -2.023 RESID 7 (T): HA 4.648 4.648 4.603 0.045 RESID 7 (T): C 176.629 176.629 176.702 -0.073 RESID 7 (T): CA 60.971 60.971 60.490 0.481 RESID 7 (T): CB 70.259 70.259 70.458 -0.199 RESID 7 (T): H 8.670 8.670 8.710 -0.040 RESID 8 (L): N 120.643 120.643 120.618 0.025 RESID 8 (L): HA 4.118 4.118 4.235 -0.117 RESID 8 (L): C 178.830 178.830 178.147 0.683 RESID 8 (L): CA 57.619 57.619 57.180 0.439 RESID 8 (L): CB 41.881 41.881 41.708 0.173 RESID 8 (L): H 9.002 9.002 8.695 0.307 RESID 9 (T): N 105.578 105.578 108.358 -2.780 RESID 9 (T): HA 4.429 4.429 4.347 0.082 RESID 9 (T): C 175.393 175.393 175.714 -0.321 RESID 9 (T): CA 61.346 61.346 61.844 -0.498 RESID 9 (T): CB 69.219 69.219 69.572 -0.353 RESID 9 (T): H 7.500 7.500 7.673 -0.173 RESID 10 (G): N 109.475 109.475 111.046 -1.571 RESID 10 (G): C 173.877 173.877 173.953 -0.076 RESID 10 (G): CA 45.130 45.130 44.910 0.220 RESID 10 (G): H 7.781 7.781 7.731 0.050 RESID 11 (R): N 120.940 120.940 121.322 -0.382 RESID 11 (R): HA 4.244 4.244 4.314 -0.070 RESID 11 (R): C 175.467 175.467 175.513 -0.046 RESID 11 (R): CA 56.011 56.011 56.515 -0.504 RESID 11 (R): CB 30.820 30.820 31.410 -0.590 RESID 11 (R): H 7.098 7.098 7.579 -0.481 RESID 12 (T): N 120.414 120.414 121.926 -1.512 RESID 12 (T): HA 5.051 5.051 4.777 0.274 RESID 12 (T): C 174.290 174.290 174.074 0.216 RESID 12 (T): CA 62.090 62.090 62.274 -0.184 RESID 12 (T): CB 70.059 70.059 69.308 0.751 RESID 12 (T): H 8.600 8.600 8.418 0.182 RESID 13 (I): N 125.441 125.441 130.135 -4.694 RESID 13 (I): HA 4.445 4.445 4.379 0.066 RESID 13 (I): C 174.782 174.782 175.127 -0.345 RESID 13 (I): CA 59.820 59.820 60.770 -0.950 RESID 13 (I): CB 40.712 40.712 39.522 1.190 RESID 13 (I): H 9.204 9.204 9.132 0.072 RESID 14 (T): N 120.088 120.088 124.752 -4.664 RESID 14 (T): HA 4.894 4.894 4.715 0.179 RESID 14 (T): C 173.625 173.625 173.817 -0.192 RESID 14 (T): CA 61.686 61.686 62.391 -0.704 RESID 14 (T): CB 69.707 69.707 69.007 0.700 RESID 14 (T): H 8.568 8.568 8.823 -0.255 RESID 15 (L): N 125.924 125.924 127.624 -1.700 RESID 15 (L): HA 4.528 4.528 4.752 -0.224 RESID 15 (L): C 174.050 174.050 175.160 -1.110 RESID 15 (L): CA 53.150 53.150 53.571 -0.421 RESID 15 (L): CB 46.445 46.445 44.576 1.869 RESID 15 (L): H 8.682 8.682 8.785 -0.103 RESID 16 (E): N 123.280 123.280 125.541 -2.261 RESID 16 (E): HA 4.722 4.722 4.387 0.335 RESID 16 (E): C 175.933 175.933 175.488 0.445 RESID 16 (E): CA 54.968 54.968 56.046 -1.078 RESID 16 (E): CB 29.344 29.344 30.008 -0.664 RESID 16 (E): H 8.091 8.091 8.643 -0.552 RESID 17 (V): N 118.847 118.847 121.261 -2.414 RESID 17 (V): HA 4.599 4.599 4.666 -0.067 RESID 17 (V): C 174.040 174.040 174.595 -0.555 RESID 17 (V): CA 58.568 58.568 59.568 -1.000 RESID 17 (V): CB 35.917 35.917 36.093 -0.176 RESID 17 (V): H 8.834 8.834 8.859 -0.025 RESID 18 (E): N 119.485 119.485 118.929 0.556 RESID 18 (E): C 176.152 176.152 174.910 1.242 RESID 18 (E): CA 52.757 52.757 52.961 -0.204 RESID 18 (E): CB 30.527 30.527 31.366 -0.839 RESID 18 (E): H 8.506 8.506 8.622 -0.116 RESID 19 (P): HA 3.961 3.961 4.213 -0.252 RESID 19 (P): C 175.090 175.090 176.925 -1.835 RESID 19 (P): CA 65.194 65.194 65.445 -0.251 RESID 19 (P): CB 31.706 31.706 32.061 -0.355 RESID 20 (S): N 103.878 103.878 108.336 -4.458 RESID 20 (S): HA 4.224 4.224 4.335 -0.111 RESID 20 (S): C 174.223 174.223 174.164 0.059 RESID 20 (S): CA 57.265 57.265 58.039 -0.774 RESID 20 (S): CB 63.366 63.366 62.577 0.789 RESID 20 (S): H 6.925 6.925 8.299 -1.374 RESID 21 (D): N 123.859 123.859 124.437 -0.578 RESID 21 (D): HA 4.525 4.525 4.744 -0.219 RESID 21 (D): C 175.982 175.982 176.108 -0.126 RESID 21 (D): CA 55.545 55.545 54.789 0.756 RESID 21 (D): CB 40.785 40.785 41.631 -0.846 RESID 21 (D): H 7.887 7.887 7.965 -0.078 RESID 22 (T): N 109.042 109.042 112.793 -3.751 RESID 22 (T): HA 4.673 4.673 4.500 0.173 RESID 22 (T): C 176.690 176.690 176.104 0.586 RESID 22 (T): CA 59.642 59.642 62.149 -2.507 RESID 22 (T): CB 71.029 71.029 70.507 0.522 RESID 22 (T): H 7.887 7.887 8.281 -0.394 RESID 23 (I): N 120.060 120.060 121.975 -1.915 RESID 23 (I): C 178.601 178.601 177.794 0.807 RESID 23 (I): CA 62.172 62.172 62.258 -0.086 RESID 23 (I): CB 34.572 34.572 36.119 -1.547 RESID 23 (I): H 8.405 8.405 8.697 -0.292 RESID 24 (E): HA 3.802 3.802 4.004 -0.202 RESID 24 (E): C 179.319 179.319 178.662 0.657 RESID 24 (E): CA 60.527 60.527 59.831 0.696 RESID 24 (E): CB 27.632 27.632 29.405 -1.773 RESID 25 (N): N 122.140 122.140 118.133 4.007 RESID 25 (N): HA 4.401 4.401 4.470 -0.069 RESID 25 (N): C 177.799 177.799 178.072 -0.273 RESID 25 (N): CA 56.158 56.158 55.921 0.237 RESID 25 (N): CB 38.476 38.476 38.155 0.321 RESID 25 (N): H 7.626 7.626 7.876 -0.250 RESID 26 (V): N 122.256 122.256 121.175 1.081 RESID 26 (V): HA 3.261 3.261 3.505 -0.244 RESID 26 (V): C 177.913 177.913 177.646 0.267 RESID 26 (V): CA 67.519 67.519 67.080 0.439 RESID 26 (V): CB 30.781 30.781 31.630 -0.849 RESID 26 (V): H 7.850 7.850 7.900 -0.050 RESID 27 (R): N 117.510 117.510 118.947 -1.437 RESID 27 (R): HA 4.307 4.307 4.132 0.175 RESID 27 (R): C 179.974 179.974 178.781 1.193 RESID 27 (R): CA 59.104 59.104 59.429 -0.325 RESID 27 (R): CB 31.290 31.290 30.016 1.274 RESID 27 (R): H 8.626 8.626 8.342 0.284 RESID 28 (A): N 122.219 122.219 122.959 -0.740 RESID 28 (A): HA 4.004 4.004 4.001 0.003 RESID 28 (A): C 179.830 179.830 179.427 0.403 RESID 28 (A): CA 55.187 55.187 55.179 0.008 RESID 28 (A): CB 17.680 17.680 18.338 -0.658 RESID 28 (A): H 7.729 7.729 8.270 -0.541 RESID 29 (R): N 118.597 118.597 118.575 0.022 RESID 29 (R): HA 4.073 4.073 4.191 -0.118 RESID 29 (R): C 179.777 179.777 179.233 0.544 RESID 29 (R): CA 58.730 58.730 59.136 -0.406 RESID 29 (R): CB 30.472 30.472 30.149 0.323 RESID 29 (R): H 7.724 7.724 7.963 -0.239 RESID 30 (I): N 120.180 120.180 120.801 -0.621 RESID 30 (I): HA 3.372 3.372 3.657 -0.285 RESID 30 (I): C 177.651 177.651 177.329 0.322 RESID 30 (I): CA 65.438 65.438 65.465 -0.027 RESID 30 (I): CB 36.969 36.969 37.718 -0.749 RESID 30 (I): H 8.083 8.083 8.051 0.032 RESID 31 (Q): N 122.801 122.801 120.379 2.422 RESID 31 (Q): HA 3.718 3.718 4.051 -0.333 RESID 31 (Q): C 178.407 178.407 178.296 0.111 RESID 31 (Q): CA 59.638 59.638 59.118 0.520 RESID 31 (Q): CB 27.647 27.647 27.995 -0.348 RESID 31 (Q): H 8.402 8.402 8.166 0.236 RESID 32 (D): N 119.437 119.437 118.640 0.797 RESID 32 (D): HA 4.224 4.224 4.429 -0.205 RESID 32 (D): C 177.293 177.293 178.107 -0.814 RESID 32 (D): CA 57.121 57.121 56.503 0.618 RESID 32 (D): CB 41.061 41.061 40.533 0.528 RESID 32 (D): H 7.927 7.927 7.891 0.036 RESID 33 (R): N 115.830 115.830 117.833 -2.003 RESID 33 (R): HA 4.157 4.157 4.418 -0.261 RESID 33 (R): C 177.476 177.476 177.490 -0.014 RESID 33 (R): CA 57.189 57.189 57.324 -0.135 RESID 33 (R): CB 30.945 30.945 31.280 -0.335 RESID 33 (R): H 7.483 7.483 7.658 -0.175 RESID 34 (E): N 114.542 114.542 115.342 -0.800 RESID 34 (E): HA 4.338 4.338 4.465 -0.127 RESID 34 (E): C 177.414 177.414 177.453 -0.039 RESID 34 (E): CA 55.521 55.521 56.486 -0.966 RESID 34 (E): CB 32.594 32.594 31.732 0.862 RESID 34 (E): H 8.494 8.494 8.368 0.126 RESID 35 (G): N 109.092 109.092 108.074 1.018 RESID 35 (G): C 173.805 173.805 174.022 -0.217 RESID 35 (G): CA 46.044 46.044 45.117 0.927 RESID 35 (G): H 8.185 8.185 7.983 0.202 RESID 36 (I): N 119.935 119.935 121.824 -1.889 RESID 36 (I): C 173.237 173.237 173.800 -0.563 RESID 36 (I): CA 57.537 57.537 57.936 -0.399 RESID 36 (I): CB 40.384 40.384 38.836 1.548 RESID 36 (I): H 6.068 6.068 7.645 -1.577 RESID 38 (P): HA 3.919 3.919 4.175 -0.256 RESID 38 (P): C 177.523 177.523 177.864 -0.341 RESID 38 (P): CA 65.763 65.763 65.322 0.441 RESID 38 (P): CB 32.570 32.570 31.749 0.821 RESID 39 (D): N 113.259 113.259 114.736 -1.477 RESID 39 (D): HA 4.268 4.268 4.456 -0.188 RESID 39 (D): C 176.487 176.487 177.255 -0.768 RESID 39 (D): CA 55.361 55.361 56.103 -0.743 RESID 39 (D): CB 39.701 39.701 40.038 -0.337 RESID 39 (D): H 8.301 8.301 8.746 -0.445 RESID 40 (Q): N 116.910 116.910 116.589 0.321 RESID 40 (Q): HA 4.309 4.309 4.399 -0.090 RESID 40 (Q): C 175.138 175.138 175.808 -0.670 RESID 40 (Q): CA 55.634 55.634 56.158 -0.524 RESID 40 (Q): CB 30.061 30.061 30.132 -0.071 RESID 40 (Q): H 7.750 7.750 7.862 -0.112 RESID 41 (Q): N 118.112 118.112 118.847 -0.735 RESID 41 (Q): HA 4.282 4.282 4.600 -0.318 RESID 41 (Q): C 175.382 175.382 175.992 -0.610 RESID 41 (Q): CA 55.656 55.656 56.214 -0.558 RESID 41 (Q): CB 31.208 31.208 29.769 1.439 RESID 41 (Q): H 7.353 7.353 7.210 0.143 RESID 42 (R): N 123.915 123.915 122.924 0.991 RESID 42 (R): HA 4.369 4.369 4.631 -0.262 RESID 42 (R): C 173.501 173.501 174.307 -0.806 RESID 42 (R): CA 54.678 54.678 55.040 -0.362 RESID 42 (R): CB 31.434 31.434 33.204 -1.770 RESID 42 (R): H 8.710 8.710 8.704 0.006 RESID 43 (L): N 124.217 124.217 125.528 -1.311 RESID 43 (L): HA 5.170 5.170 5.357 -0.187 RESID 43 (L): C 175.293 175.293 175.691 -0.398 RESID 43 (L): CA 52.916 52.916 53.733 -0.817 RESID 43 (L): CB 45.962 45.962 44.286 1.676 RESID 43 (L): H 8.565 8.565 8.872 -0.307 RESID 44 (I): N 122.043 122.043 121.355 0.688 RESID 44 (I): HA 4.802 4.802 4.911 -0.109 RESID 44 (I): C 175.437 175.437 174.383 1.054 RESID 44 (I): CA 58.829 58.829 60.041 -1.212 RESID 44 (I): CB 40.949 40.949 41.559 -0.610 RESID 44 (I): H 9.029 9.029 9.121 -0.092 RESID 45 (F): N 124.468 124.468 126.825 -2.357 RESID 45 (F): HA 5.042 5.042 5.054 -0.012 RESID 45 (F): C 174.454 174.454 174.818 -0.364 RESID 45 (F): CA 56.217 56.217 56.986 -0.769 RESID 45 (F): CB 43.314 43.314 42.326 0.988 RESID 45 (F): H 8.749 8.749 9.095 -0.346 RESID 46 (A): N 133.393 133.393 129.815 3.578 RESID 46 (A): HA 3.557 3.557 3.828 -0.271 RESID 46 (A): C 177.125 177.125 176.750 0.375 RESID 46 (A): CA 52.449 52.449 52.695 -0.246 RESID 46 (A): CB 16.302 16.302 17.372 -1.070 RESID 46 (A): H 8.969 8.969 8.848 0.121 RESID 47 (G): N 102.291 102.291 103.337 -1.046 RESID 47 (G): C 173.527 173.527 174.531 -1.004 RESID 47 (G): CA 45.289 45.289 44.898 0.392 RESID 47 (G): H 7.904 7.904 8.595 -0.691 RESID 48 (R): N 121.697 121.697 122.079 -0.382 RESID 48 (R): HA 4.483 4.483 4.528 -0.045 RESID 48 (R): C 174.250 174.250 175.169 -0.919 RESID 48 (R): CA 54.536 54.536 55.052 -0.516 RESID 48 (R): CB 32.334 32.334 31.452 0.882 RESID 48 (R): H 7.942 7.942 7.803 0.139 RESID 49 (Q): N 123.423 123.423 124.623 -1.200 RESID 49 (Q): HA 4.433 4.433 4.483 -0.050 RESID 49 (Q): C 175.217 175.217 175.404 -0.187 RESID 49 (Q): CA 55.824 55.824 56.158 -0.334 RESID 49 (Q): CB 29.378 29.378 29.063 0.315 RESID 49 (Q): H 8.588 8.588 8.682 -0.094 RESID 50 (L): N 124.828 124.828 129.153 -4.325 RESID 50 (L): HA 3.896 3.896 3.862 0.034 RESID 50 (L): C 176.680 176.680 176.310 0.370 RESID 50 (L): CA 54.287 54.287 54.234 0.053 RESID 50 (L): CB 41.317 41.317 41.607 -0.290 RESID 50 (L): H 8.444 8.444 8.678 -0.234 RESID 51 (E): N 123.313 123.313 123.363 -0.050 RESID 51 (E): HA 4.452 4.452 4.521 -0.069 RESID 51 (E): C 174.438 174.438 177.156 -2.718 RESID 51 (E): CA 54.942 54.942 55.094 -0.152 RESID 51 (E): CB 32.217 32.217 31.110 1.107 RESID 51 (E): H 8.250 8.250 8.479 -0.229 RESID 52 (D): N 119.305 119.305 124.269 -4.964 RESID 52 (D): C 177.576 177.576 177.668 -0.092 RESID 52 (D): CA 55.439 55.439 57.049 -1.610 RESID 52 (D): CB 40.374 40.374 40.808 -0.434 RESID 52 (D): H 8.285 8.285 8.815 -0.530 RESID 53 (G): C 174.245 174.245 174.290 -0.045 RESID 53 (G): CA 44.983 44.983 44.992 -0.009 RESID 54 (R): N 118.866 118.866 120.406 -1.540 RESID 54 (R): HA 4.662 4.662 5.032 -0.370 RESID 54 (R): C 175.360 175.360 175.441 -0.081 RESID 54 (R): CA 53.905 53.905 54.048 -0.143 RESID 54 (R): CB 33.560 33.560 33.853 -0.293 RESID 54 (R): H 7.236 7.236 7.605 -0.369 RESID 55 (T): N 109.932 109.932 111.189 -1.257 RESID 55 (T): HA 5.082 5.082 5.007 0.075 RESID 55 (T): C 176.366 176.366 176.032 0.334 RESID 55 (T): CA 59.655 59.655 59.687 -0.032 RESID 55 (T): CB 72.290 72.290 71.649 0.641 RESID 55 (T): H 8.876 8.876 9.169 -0.293 RESID 56 (L): N 118.277 118.277 120.710 -2.433 RESID 56 (L): HA 3.910 3.910 3.981 -0.071 RESID 56 (L): C 180.572 180.572 178.863 1.709 RESID 56 (L): CA 58.753 58.753 58.169 0.584 RESID 56 (L): CB 40.221 40.221 41.698 -1.477 RESID 56 (L): H 8.077 8.077 8.488 -0.411 RESID 57 (S): N 113.377 113.377 114.246 -0.869 RESID 57 (S): HA 4.103 4.103 4.201 -0.098 RESID 57 (S): C 178.080 178.080 177.087 0.993 RESID 57 (S): CA 61.041 61.041 61.078 -0.037 RESID 57 (S): CB 62.472 62.472 62.826 -0.354 RESID 57 (S): H 8.339 8.339 8.560 -0.221 RESID 58 (D): N 124.332 124.332 122.313 2.019 RESID 58 (D): HA 4.167 4.167 4.433 -0.266 RESID 58 (D): C 177.173 177.173 176.947 0.226 RESID 58 (D): CA 57.445 57.445 56.725 0.720 RESID 58 (D): CB 40.287 40.287 40.439 -0.152 RESID 58 (D): H 7.789 7.789 7.940 -0.151 RESID 59 (Y): N 115.807 115.807 115.675 0.132 RESID 59 (Y): HA 4.455 4.455 4.588 -0.133 RESID 59 (Y): C 174.445 174.445 174.529 -0.084 RESID 59 (Y): CA 58.351 58.351 58.083 0.268 RESID 59 (Y): CB 39.887 39.887 38.632 1.255 RESID 59 (Y): H 7.183 7.183 7.341 -0.158 RESID 60 (N): N 115.490 115.490 115.295 0.195 RESID 60 (N): HA 4.216 4.216 4.321 -0.105 RESID 60 (N): C 173.986 173.986 174.369 -0.383 RESID 60 (N): CA 54.193 54.193 54.577 -0.384 RESID 60 (N): CB 37.215 37.215 36.342 0.874 RESID 60 (N): H 8.041 8.041 7.928 0.113 RESID 61 (I): N 118.811 118.811 120.074 -1.263 RESID 61 (I): HA 3.159 3.159 3.720 -0.561 RESID 61 (I): C 174.202 174.202 175.534 -1.332 RESID 61 (I): CA 62.449 62.449 62.126 0.323 RESID 61 (I): CB 36.592 36.592 37.487 -0.895 RESID 61 (I): H 7.016 7.016 8.051 -1.035 RESID 62 (Q): N 124.972 124.972 126.400 -1.428 RESID 62 (Q): HA 4.381 4.381 4.492 -0.111 RESID 62 (Q): C 175.245 175.245 175.431 -0.186 RESID 62 (Q): CA 53.510 53.510 54.229 -0.719 RESID 62 (Q): CB 31.806 31.806 30.207 1.599 RESID 62 (Q): H 7.486 7.486 8.515 -1.029 RESID 63 (R): N 120.380 120.380 120.549 -0.169 RESID 63 (R): HA 3.827 3.827 4.154 -0.327 RESID 63 (R): C 175.804 175.804 176.951 -1.147 RESID 63 (R): CA 57.696 57.696 57.382 0.314 RESID 63 (R): CB 30.032 30.032 30.751 -0.719 RESID 63 (R): H 8.331 8.331 8.313 0.018 RESID 64 (E): N 115.308 115.308 121.375 -6.067 RESID 64 (E): HA 3.177 3.177 4.158 -0.981 RESID 64 (E): C 175.039 175.039 175.571 -0.532 RESID 64 (E): CA 58.743 58.743 57.409 1.334 RESID 64 (E): CB 25.967 25.967 28.454 -2.487 RESID 64 (E): H 9.208 9.208 8.766 0.442 RESID 65 (S): N 115.356 115.356 114.279 1.077 RESID 65 (S): HA 4.481 4.481 4.924 -0.443 RESID 65 (S): C 171.932 171.932 173.803 -1.871 RESID 65 (S): CA 61.046 61.046 57.764 3.282 RESID 65 (S): CB 64.853 64.853 65.376 -0.523 RESID 65 (S): H 7.687 7.687 7.864 -0.177 RESID 66 (T): N 117.478 117.478 118.666 -1.188 RESID 66 (T): HA 5.113 5.113 4.772 0.341 RESID 66 (T): C 173.387 173.387 173.958 -0.571 RESID 66 (T): CA 62.424 62.424 61.824 0.600 RESID 66 (T): CB 70.200 70.200 69.435 0.765 RESID 66 (T): H 8.593 8.593 8.376 0.217 RESID 67 (L): N 127.755 127.755 128.448 -0.693 RESID 67 (L): HA 4.932 4.932 4.510 0.422 RESID 67 (L): C 175.084 175.084 175.885 -0.801 RESID 67 (L): CA 53.671 53.671 54.379 -0.708 RESID 67 (L): CB 44.098 44.098 43.482 0.616 RESID 67 (L): H 9.288 9.288 9.088 0.200 RESID 68 (H): N 119.986 119.986 120.431 -0.445 RESID 68 (H): HA 4.915 4.915 4.882 0.033 RESID 68 (H): C 174.005 174.005 173.948 0.057 RESID 68 (H): CA 56.008 56.008 55.184 0.824 RESID 68 (H): CB 32.658 32.658 30.771 1.887 RESID 68 (H): H 9.097 9.097 9.070 0.027 RESID 69 (L): N 123.932 123.932 128.896 -4.964 RESID 69 (L): HA 5.033 5.033 5.050 -0.017 RESID 69 (L): C 175.250 175.250 175.079 0.171 RESID 69 (L): CA 53.927 53.927 53.515 0.412 RESID 69 (L): CB 43.657 43.657 43.873 -0.216 RESID 69 (L): H 8.031 8.031 8.813 -0.782 RESID 70 (V): N 123.453 123.453 123.526 -0.073 RESID 70 (V): HA 4.307 4.307 4.647 -0.340 RESID 70 (V): C 174.236 174.236 173.386 0.850 RESID 70 (V): CA 60.034 60.034 59.358 0.676 RESID 70 (V): CB 35.108 35.108 35.684 -0.576 RESID 70 (V): H 8.940 8.940 9.029 -0.089 RESID 71 (L): N 123.241 123.241 123.447 -0.206 RESID 71 (L): HA 4.601 4.601 5.015 -0.414 RESID 71 (L): C 177.607 177.607 176.671 0.936 RESID 71 (L): CA 54.763 54.763 54.090 0.673 RESID 71 (L): CB 42.471 42.471 43.078 -0.607 RESID 71 (L): H 8.155 8.155 8.301 -0.146 RESID 72 (R): N 123.839 123.839 121.956 1.883 RESID 72 (R): HA 4.076 4.076 3.853 0.223 RESID 72 (R): C 175.163 175.163 174.765 0.398 RESID 72 (R): CA 55.909 55.909 56.684 -0.775 RESID 72 (R): CB 31.149 31.149 28.410 2.739 RESID 72 (R): H 8.365 8.365 8.598 -0.233 RESID 73 (L): N 124.497 124.497 120.793 3.704 RESID 73 (L): HA 4.249 4.249 4.297 -0.048 RESID 73 (L): C 177.192 177.192 176.740 0.452 RESID 73 (L): CA 54.640 54.640 55.157 -0.517 RESID 73 (L): CB 42.352 42.352 42.377 -0.025 RESID 73 (L): H 8.219 8.219 7.972 0.247 RESID 74 (R): N 122.174 122.174 125.137 -2.963 RESID 74 (R): HA 4.134 4.134 4.542 -0.408 RESID 74 (R): C 176.717 176.717 176.584 0.133 RESID 74 (R): CA 56.554 56.554 56.378 0.176 RESID 74 (R): CB 30.421 30.421 31.097 -0.676 RESID 74 (R): H 8.334 8.334 8.866 -0.532 RESID 75 (G): N 111.081 111.081 109.478 1.603 RESID 75 (G): C 173.443 173.443 174.379 -0.936 RESID 75 (G): CA 45.126 45.126 44.527 0.599 RESID 75 (G): H 8.367 8.367 8.770 -0.403 N HA C CA CB H RESID 3 (I): -0.528 -0.383 -1.133 -0.037 0.074 -0.282 RESID 4 (F): -1.042 -0.077 -0.108 -0.882 -1.157 -0.210 RESID 5 (V): -0.767 0.057 -0.005 -0.965 -0.847 0.003 RESID 6 (R): -0.398 -0.402 0.162 0.182 -1.286 -0.311 RESID 7 (T): -2.023 0.045 -0.073 0.481 -0.199 -0.040 RESID 8 (L): 0.025 -0.117 0.683 0.439 0.173 0.307 RESID 9 (T): -2.780 0.082 -0.321 -0.498 -0.353 -0.173 RESID 10 (G): -1.571 ----- -0.076 0.220 ----- 0.050 RESID 11 (R): -0.382 -0.070 -0.046 -0.504 -0.590 -0.481 RESID 12 (T): -1.512 0.274 0.216 -0.184 0.751 0.182 RESID 13 (I): -4.694 0.066 -0.345 -0.950 1.190 0.072 RESID 14 (T): -4.664 0.179 -0.192 -0.704 0.700 -0.255 RESID 15 (L): -1.700 -0.224 -1.110 -0.421 1.869 -0.103 RESID 16 (E): -2.261 0.335 0.445 -1.078 -0.664 -0.552 RESID 17 (V): -2.414 -0.067 -0.555 -1.000 -0.176 -0.025 RESID 18 (E): 0.556 ----- 1.242 -0.204 -0.839 -0.116 RESID 19 (P): ----- -0.252 -1.835 -0.251 -0.355 ----- RESID 20 (S): -4.458 -0.111 0.059 -0.774 0.789 -1.374 RESID 21 (D): -0.578 -0.219 -0.126 0.756 -0.846 -0.078 RESID 22 (T): -3.751 0.173 0.586 -2.507 0.522 -0.394 RESID 23 (I): -1.915 ----- 0.807 -0.086 -1.547 -0.292 RESID 24 (E): ----- -0.202 0.657 0.696 -1.773 ----- RESID 25 (N): 4.007 -0.069 -0.273 0.237 0.321 -0.250 RESID 26 (V): 1.081 -0.244 0.267 0.439 -0.849 -0.050 RESID 27 (R): -1.437 0.175 1.193 -0.325 1.274 0.284 RESID 28 (A): -0.740 0.003 0.403 0.008 -0.658 -0.541 RESID 29 (R): 0.022 -0.118 0.544 -0.406 0.323 -0.239 RESID 30 (I): -0.621 -0.285 0.322 -0.027 -0.749 0.032 RESID 31 (Q): 2.422 -0.333 0.111 0.520 -0.348 0.236 RESID 32 (D): 0.797 -0.205 -0.814 0.618 0.528 0.036 RESID 33 (R): -2.003 -0.261 -0.014 -0.135 -0.335 -0.175 RESID 34 (E): -0.800 -0.127 -0.039 -0.966 0.862 0.126 RESID 35 (G): 1.018 ----- -0.217 0.927 ----- 0.202 RESID 36 (I): -1.889 ----- -0.563 -0.399 1.548 -1.577 RESID 38 (P): ----- -0.256 -0.341 0.441 0.821 ----- RESID 39 (D): -1.477 -0.188 -0.768 -0.743 -0.337 -0.445 RESID 40 (Q): 0.321 -0.090 -0.670 -0.524 -0.071 -0.112 RESID 41 (Q): -0.735 -0.318 -0.610 -0.558 1.439 0.143 RESID 42 (R): 0.991 -0.262 -0.806 -0.362 -1.770 0.006 RESID 43 (L): -1.311 -0.187 -0.398 -0.817 1.676 -0.307 RESID 44 (I): 0.688 -0.109 1.054 -1.212 -0.610 -0.092 RESID 45 (F): -2.357 -0.012 -0.364 -0.769 0.988 -0.346 RESID 46 (A): 3.578 -0.271 0.375 -0.246 -1.070 0.121 RESID 47 (G): -1.046 ----- -1.004 0.392 ----- -0.691 RESID 48 (R): -0.382 -0.045 -0.919 -0.516 0.882 0.139 RESID 49 (Q): -1.200 -0.050 -0.187 -0.334 0.315 -0.094 RESID 50 (L): -4.325 0.034 0.370 0.053 -0.290 -0.234 RESID 51 (E): -0.050 -0.069 -2.718 -0.152 1.107 -0.229 RESID 52 (D): -4.964 ----- -0.092 -1.610 -0.434 -0.530 RESID 53 (G): ----- ----- -0.045 -0.009 ----- ----- RESID 54 (R): -1.540 -0.370 -0.081 -0.143 -0.293 -0.369 RESID 55 (T): -1.257 0.075 0.334 -0.032 0.641 -0.293 RESID 56 (L): -2.433 -0.071 1.709 0.584 -1.477 -0.411 RESID 57 (S): -0.869 -0.098 0.993 -0.037 -0.354 -0.221 RESID 58 (D): 2.019 -0.266 0.226 0.720 -0.152 -0.151 RESID 59 (Y): 0.132 -0.133 -0.084 0.268 1.255 -0.158 RESID 60 (N): 0.195 -0.105 -0.383 -0.384 0.874 0.113 RESID 61 (I): -1.263 -0.561 -1.332 0.323 -0.895 -1.035 RESID 62 (Q): -1.428 -0.111 -0.186 -0.719 1.599 -1.029 RESID 63 (R): -0.169 -0.327 -1.147 0.314 -0.719 0.018 RESID 64 (E): -6.067 -0.981 -0.532 1.334 -2.487 0.442 RESID 65 (S): 1.077 -0.443 -1.871 3.282 -0.523 -0.177 RESID 66 (T): -1.188 0.341 -0.571 0.600 0.765 0.217 RESID 67 (L): -0.693 0.422 -0.801 -0.708 0.616 0.200 RESID 68 (H): -0.445 0.033 0.057 0.824 1.887 0.027 RESID 69 (L): -4.964 -0.017 0.171 0.412 -0.216 -0.782 RESID 70 (V): -0.073 -0.340 0.850 0.676 -0.576 -0.089 RESID 71 (L): -0.206 -0.414 0.936 0.673 -0.607 -0.146 RESID 72 (R): 1.883 0.223 0.398 -0.775 2.739 -0.233 RESID 73 (L): 3.704 -0.048 0.452 -0.517 -0.025 0.247 RESID 74 (R): -2.963 -0.408 0.133 0.176 -0.676 -0.532 RESID 75 (G): 1.603 ----- -0.936 0.599 ----- -0.403 DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 69 Average Difference: 0.921 +/- 2.015 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 74 Average Difference: 0.089 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.754 ppm Count: 73 Average Difference: 0.123 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 73 Average Difference: 0.089 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 68 Average Difference: -0.016 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 69 Average Difference: 0.191 +/- 0.371 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 125.747 -2.112 RESID 2 (Q): HA 4.945 4.945 5.357 -0.412 RESID 2 (Q): C 175.532 175.532 175.634 -0.102 RESID 2 (Q): CA 55.409 55.409 54.672 0.737 RESID 2 (Q): CB 30.178 30.178 30.323 -0.145 RESID 2 (Q): H 8.758 8.758 8.506 0.252 RESID 3 (I): N 115.778 115.778 117.150 -1.372 RESID 3 (I): HA 4.063 4.063 4.528 -0.465 RESID 3 (I): C 172.370 172.370 173.760 -1.390 RESID 3 (I): CA 59.419 59.419 59.271 0.148 RESID 3 (I): CB 41.887 41.887 41.508 0.380 RESID 3 (I): H 8.332 8.332 8.722 -0.390 RESID 4 (F): N 118.678 118.678 120.072 -1.394 RESID 4 (F): HA 5.520 5.520 5.575 -0.055 RESID 4 (F): C 175.137 175.137 175.187 -0.050 RESID 4 (F): CA 54.970 54.970 56.088 -1.118 RESID 4 (F): CB 41.073 41.073 41.845 -0.772 RESID 4 (F): H 8.530 8.530 8.874 -0.344 RESID 5 (V): N 120.916 120.916 121.531 -0.615 RESID 5 (V): HA 4.687 4.687 4.871 -0.184 RESID 5 (V): C 174.525 174.525 174.671 -0.146 RESID 5 (V): CA 60.407 60.407 60.645 -0.238 RESID 5 (V): CB 33.966 33.966 34.293 -0.327 RESID 5 (V): H 9.109 9.109 9.277 -0.168 RESID 6 (R): N 128.471 128.471 129.229 -0.758 RESID 6 (R): HA 4.951 4.951 5.010 -0.059 RESID 6 (R): C 176.473 176.473 176.165 0.308 RESID 6 (R): CA 54.545 54.545 54.481 0.063 RESID 6 (R): CB 31.226 31.226 32.087 -0.861 RESID 6 (R): H 8.931 8.931 9.214 -0.283 RESID 7 (T): N 117.140 117.140 119.674 -2.534 RESID 7 (T): HA 4.648 4.648 4.347 0.301 RESID 7 (T): C 176.629 176.629 175.595 1.034 RESID 7 (T): CA 60.971 60.971 61.703 -0.732 RESID 7 (T): CB 70.259 70.259 69.809 0.450 RESID 7 (T): H 8.670 8.670 8.709 -0.039 RESID 8 (L): N 120.643 120.643 120.899 -0.256 RESID 8 (L): HA 4.118 4.118 4.172 -0.054 RESID 8 (L): C 178.830 178.830 177.864 0.966 RESID 8 (L): CA 57.619 57.619 57.285 0.334 RESID 8 (L): CB 41.881 41.881 41.983 -0.102 RESID 8 (L): H 9.002 9.002 8.738 0.264 RESID 9 (T): N 105.578 105.578 107.209 -1.631 RESID 9 (T): HA 4.429 4.429 4.349 0.080 RESID 9 (T): C 175.393 175.393 175.424 -0.031 RESID 9 (T): CA 61.346 61.346 61.892 -0.546 RESID 9 (T): CB 69.219 69.219 69.075 0.145 RESID 9 (T): H 7.500 7.500 7.409 0.091 RESID 10 (G): N 109.475 109.475 111.275 -1.800 RESID 10 (G): C 173.877 173.877 173.482 0.395 RESID 10 (G): CA 45.130 45.130 44.900 0.230 RESID 10 (G): H 7.781 7.781 7.955 -0.174 RESID 11 (R): N 120.940 120.940 121.230 -0.290 RESID 11 (R): HA 4.244 4.244 4.568 -0.324 RESID 11 (R): C 175.467 175.467 175.038 0.429 RESID 11 (R): CA 56.011 56.011 55.132 0.879 RESID 11 (R): CB 30.820 30.820 31.425 -0.605 RESID 11 (R): H 7.098 7.098 8.044 -0.946 RESID 12 (T): N 120.414 120.414 123.916 -3.502 RESID 12 (T): HA 5.051 5.051 5.063 -0.012 RESID 12 (T): C 174.290 174.290 174.779 -0.489 RESID 12 (T): CA 62.090 62.090 62.864 -0.774 RESID 12 (T): CB 70.059 70.059 69.203 0.856 RESID 12 (T): H 8.600 8.600 8.605 -0.005 RESID 13 (I): N 125.441 125.441 123.203 2.238 RESID 13 (I): HA 4.445 4.445 4.853 -0.408 RESID 13 (I): C 174.782 174.782 174.434 0.348 RESID 13 (I): CA 59.820 59.820 59.047 0.773 RESID 13 (I): CB 40.712 40.712 41.694 -0.982 RESID 13 (I): H 9.204 9.204 8.856 0.348 RESID 14 (T): N 120.088 120.088 119.869 0.219 RESID 14 (T): HA 4.894 4.894 5.028 -0.134 RESID 14 (T): C 173.625 173.625 173.817 -0.192 RESID 14 (T): CA 61.686 61.686 61.278 0.408 RESID 14 (T): CB 69.707 69.707 69.913 -0.206 RESID 14 (T): H 8.568 8.568 8.205 0.363 RESID 15 (L): N 125.924 125.924 126.438 -0.514 RESID 15 (L): HA 4.528 4.528 4.658 -0.130 RESID 15 (L): C 174.050 174.050 175.253 -1.203 RESID 15 (L): CA 53.150 53.150 53.462 -0.312 RESID 15 (L): CB 46.445 46.445 45.449 0.996 RESID 15 (L): H 8.682 8.682 8.956 -0.274 RESID 16 (E): N 123.280 123.280 125.965 -2.685 RESID 16 (E): HA 4.722 4.722 4.300 0.422 RESID 16 (E): C 175.933 175.933 175.436 0.497 RESID 16 (E): CA 54.968 54.968 56.165 -1.197 RESID 16 (E): CB 29.344 29.344 29.964 -0.620 RESID 16 (E): H 8.091 8.091 8.633 -0.542 RESID 17 (V): N 118.847 118.847 120.534 -1.687 RESID 17 (V): HA 4.599 4.599 4.713 -0.114 RESID 17 (V): C 174.040 174.040 174.406 -0.366 RESID 17 (V): CA 58.568 58.568 59.625 -1.057 RESID 17 (V): CB 35.917 35.917 35.997 -0.080 RESID 17 (V): H 8.834 8.834 8.879 -0.045 RESID 18 (E): N 119.485 119.485 119.493 -0.008 RESID 18 (E): C 176.152 176.152 174.953 1.199 RESID 18 (E): CA 52.757 52.757 52.776 -0.019 RESID 18 (E): CB 30.527 30.527 31.314 -0.787 RESID 18 (E): H 8.506 8.506 8.591 -0.085 RESID 19 (P): HA 3.961 3.961 4.173 -0.212 RESID 19 (P): C 175.090 175.090 177.052 -1.962 RESID 19 (P): CA 65.194 65.194 65.539 -0.345 RESID 19 (P): CB 31.706 31.706 31.983 -0.277 RESID 20 (S): N 103.878 103.878 107.752 -3.874 RESID 20 (S): HA 4.224 4.224 4.330 -0.106 RESID 20 (S): C 174.223 174.223 173.607 0.616 RESID 20 (S): CA 57.265 57.265 57.931 -0.666 RESID 20 (S): CB 63.366 63.366 62.852 0.514 RESID 20 (S): H 6.925 6.925 8.306 -1.381 RESID 21 (D): N 123.859 123.859 124.219 -0.360 RESID 21 (D): HA 4.525 4.525 4.862 -0.337 RESID 21 (D): C 175.982 175.982 175.689 0.293 RESID 21 (D): CA 55.545 55.545 54.169 1.376 RESID 21 (D): CB 40.785 40.785 42.174 -1.389 RESID 21 (D): H 7.887 7.887 7.978 -0.091 RESID 22 (T): N 109.042 109.042 112.120 -3.078 RESID 22 (T): HA 4.673 4.673 4.553 0.120 RESID 22 (T): C 176.690 176.690 176.218 0.472 RESID 22 (T): CA 59.642 59.642 61.371 -1.729 RESID 22 (T): CB 71.029 71.029 70.463 0.566 RESID 22 (T): H 7.887 7.887 8.355 -0.468 RESID 23 (I): N 120.060 120.060 122.135 -2.075 RESID 23 (I): C 178.601 178.601 177.881 0.720 RESID 23 (I): CA 62.172 62.172 62.592 -0.420 RESID 23 (I): CB 34.572 34.572 36.105 -1.533 RESID 23 (I): H 8.405 8.405 9.057 -0.652 RESID 24 (E): HA 3.802 3.802 3.831 -0.029 RESID 24 (E): C 179.319 179.319 178.529 0.790 RESID 24 (E): CA 60.527 60.527 60.169 0.358 RESID 24 (E): CB 27.632 27.632 29.450 -1.818 RESID 25 (N): N 122.140 122.140 118.043 4.097 RESID 25 (N): HA 4.401 4.401 4.491 -0.090 RESID 25 (N): C 177.799 177.799 178.071 -0.272 RESID 25 (N): CA 56.158 56.158 55.860 0.298 RESID 25 (N): CB 38.476 38.476 38.040 0.436 RESID 25 (N): H 7.626 7.626 7.859 -0.233 RESID 26 (V): N 122.256 122.256 120.722 1.534 RESID 26 (V): HA 3.261 3.261 3.610 -0.349 RESID 26 (V): C 177.913 177.913 178.111 -0.198 RESID 26 (V): CA 67.519 67.519 66.597 0.922 RESID 26 (V): CB 30.781 30.781 31.148 -0.366 RESID 26 (V): H 7.850 7.850 8.020 -0.170 RESID 27 (R): N 117.510 117.510 119.127 -1.617 RESID 27 (R): HA 4.307 4.307 4.171 0.136 RESID 27 (R): C 179.974 179.974 178.958 1.016 RESID 27 (R): CA 59.104 59.104 59.538 -0.434 RESID 27 (R): CB 31.290 31.290 29.957 1.333 RESID 27 (R): H 8.626 8.626 8.383 0.243 RESID 28 (A): N 122.219 122.219 122.663 -0.444 RESID 28 (A): HA 4.004 4.004 4.020 -0.016 RESID 28 (A): C 179.830 179.830 179.430 0.400 RESID 28 (A): CA 55.187 55.187 55.189 -0.002 RESID 28 (A): CB 17.680 17.680 18.354 -0.674 RESID 28 (A): H 7.729 7.729 8.133 -0.404 RESID 29 (R): N 118.597 118.597 118.434 0.163 RESID 29 (R): HA 4.073 4.073 4.232 -0.159 RESID 29 (R): C 179.777 179.777 179.187 0.590 RESID 29 (R): CA 58.730 58.730 58.998 -0.268 RESID 29 (R): CB 30.472 30.472 30.122 0.350 RESID 29 (R): H 7.724 7.724 7.991 -0.267 RESID 30 (I): N 120.180 120.180 120.831 -0.651 RESID 30 (I): HA 3.372 3.372 3.665 -0.293 RESID 30 (I): C 177.651 177.651 177.354 0.297 RESID 30 (I): CA 65.438 65.438 65.330 0.108 RESID 30 (I): CB 36.969 36.969 37.812 -0.843 RESID 30 (I): H 8.083 8.083 8.052 0.031 RESID 31 (Q): N 122.801 122.801 120.204 2.597 RESID 31 (Q): HA 3.718 3.718 4.057 -0.339 RESID 31 (Q): C 178.407 178.407 178.721 -0.314 RESID 31 (Q): CA 59.638 59.638 58.869 0.769 RESID 31 (Q): CB 27.647 27.647 27.845 -0.198 RESID 31 (Q): H 8.402 8.402 8.169 0.233 RESID 32 (D): N 119.437 119.437 119.838 -0.401 RESID 32 (D): HA 4.224 4.224 4.492 -0.268 RESID 32 (D): C 177.293 177.293 177.625 -0.332 RESID 32 (D): CA 57.121 57.121 56.564 0.557 RESID 32 (D): CB 41.061 41.061 40.582 0.479 RESID 32 (D): H 7.927 7.927 7.957 -0.030 RESID 33 (R): N 115.830 115.830 117.348 -1.518 RESID 33 (R): HA 4.157 4.157 4.470 -0.313 RESID 33 (R): C 177.476 177.476 177.271 0.205 RESID 33 (R): CA 57.189 57.189 57.366 -0.177 RESID 33 (R): CB 30.945 30.945 31.953 -1.008 RESID 33 (R): H 7.483 7.483 7.649 -0.166 RESID 34 (E): N 114.542 114.542 116.956 -2.414 RESID 34 (E): HA 4.338 4.338 4.401 -0.063 RESID 34 (E): C 177.414 177.414 177.512 -0.098 RESID 34 (E): CA 55.521 55.521 56.716 -1.195 RESID 34 (E): CB 32.594 32.594 30.900 1.694 RESID 34 (E): H 8.494 8.494 8.276 0.218 RESID 35 (G): N 109.092 109.092 108.398 0.694 RESID 35 (G): C 173.805 173.805 174.068 -0.263 RESID 35 (G): CA 46.044 46.044 45.536 0.508 RESID 35 (G): H 8.185 8.185 8.099 0.086 RESID 36 (I): N 119.935 119.935 121.996 -2.061 RESID 36 (I): C 173.237 173.237 174.110 -0.873 RESID 36 (I): CA 57.537 57.537 57.714 -0.177 RESID 36 (I): CB 40.384 40.384 39.136 1.248 RESID 36 (I): H 6.068 6.068 7.664 -1.596 RESID 38 (P): HA 3.919 3.919 4.276 -0.357 RESID 38 (P): C 177.523 177.523 177.765 -0.242 RESID 38 (P): CA 65.763 65.763 65.244 0.519 RESID 38 (P): CB 32.570 32.570 31.854 0.716 RESID 39 (D): N 113.259 113.259 118.217 -4.958 RESID 39 (D): HA 4.268 4.268 4.467 -0.199 RESID 39 (D): C 176.487 176.487 176.498 -0.011 RESID 39 (D): CA 55.361 55.361 56.219 -0.858 RESID 39 (D): CB 39.701 39.701 39.654 0.047 RESID 39 (D): H 8.301 8.301 8.642 -0.341 RESID 40 (Q): N 116.910 116.910 116.005 0.905 RESID 40 (Q): HA 4.309 4.309 4.537 -0.228 RESID 40 (Q): C 175.138 175.138 175.206 -0.068 RESID 40 (Q): CA 55.634 55.634 54.390 1.244 RESID 40 (Q): CB 30.061 30.061 28.648 1.413 RESID 40 (Q): H 7.750 7.750 7.808 -0.058 RESID 41 (Q): N 118.112 118.112 119.038 -0.926 RESID 41 (Q): HA 4.282 4.282 4.766 -0.484 RESID 41 (Q): C 175.382 175.382 175.426 -0.044 RESID 41 (Q): CA 55.656 55.656 54.952 0.704 RESID 41 (Q): CB 31.208 31.208 31.335 -0.127 RESID 41 (Q): H 7.353 7.353 7.431 -0.078 RESID 42 (R): N 123.915 123.915 125.066 -1.151 RESID 42 (R): HA 4.369 4.369 4.652 -0.283 RESID 42 (R): C 173.501 173.501 174.132 -0.631 RESID 42 (R): CA 54.678 54.678 54.568 0.110 RESID 42 (R): CB 31.434 31.434 32.617 -1.183 RESID 42 (R): H 8.710 8.710 8.742 -0.032 RESID 43 (L): N 124.217 124.217 127.603 -3.386 RESID 43 (L): HA 5.170 5.170 5.193 -0.023 RESID 43 (L): C 175.293 175.293 175.553 -0.260 RESID 43 (L): CA 52.916 52.916 54.054 -1.138 RESID 43 (L): CB 45.962 45.962 44.335 1.627 RESID 43 (L): H 8.565 8.565 8.906 -0.341 RESID 44 (I): N 122.043 122.043 120.895 1.148 RESID 44 (I): HA 4.802 4.802 4.703 0.099 RESID 44 (I): C 175.437 175.437 174.168 1.269 RESID 44 (I): CA 58.829 58.829 60.203 -1.374 RESID 44 (I): CB 40.949 40.949 41.535 -0.586 RESID 44 (I): H 9.029 9.029 9.105 -0.076 RESID 45 (F): N 124.468 124.468 126.657 -2.189 RESID 45 (F): HA 5.042 5.042 5.087 -0.045 RESID 45 (F): C 174.454 174.454 174.778 -0.324 RESID 45 (F): CA 56.217 56.217 56.957 -0.740 RESID 45 (F): CB 43.314 43.314 42.727 0.586 RESID 45 (F): H 8.749 8.749 8.962 -0.213 RESID 46 (A): N 133.393 133.393 130.059 3.334 RESID 46 (A): HA 3.557 3.557 3.715 -0.158 RESID 46 (A): C 177.125 177.125 177.232 -0.107 RESID 46 (A): CA 52.449 52.449 52.691 -0.242 RESID 46 (A): CB 16.302 16.302 17.110 -0.808 RESID 46 (A): H 8.969 8.969 8.676 0.293 RESID 47 (G): N 102.291 102.291 103.712 -1.421 RESID 47 (G): C 173.527 173.527 174.148 -0.621 RESID 47 (G): CA 45.289 45.289 44.925 0.364 RESID 47 (G): H 7.904 7.904 8.475 -0.571 RESID 48 (R): N 121.697 121.697 122.130 -0.433 RESID 48 (R): HA 4.483 4.483 4.580 -0.097 RESID 48 (R): C 174.250 174.250 175.205 -0.955 RESID 48 (R): CA 54.536 54.536 54.564 -0.028 RESID 48 (R): CB 32.334 32.334 31.634 0.700 RESID 48 (R): H 7.942 7.942 7.798 0.144 RESID 49 (Q): N 123.423 123.423 124.988 -1.565 RESID 49 (Q): HA 4.433 4.433 4.289 0.144 RESID 49 (Q): C 175.217 175.217 175.411 -0.194 RESID 49 (Q): CA 55.824 55.824 57.161 -1.337 RESID 49 (Q): CB 29.378 29.378 29.342 0.036 RESID 49 (Q): H 8.588 8.588 8.680 -0.092 RESID 50 (L): N 124.828 124.828 125.124 -0.296 RESID 50 (L): HA 3.896 3.896 3.990 -0.094 RESID 50 (L): C 176.680 176.680 175.436 1.244 RESID 50 (L): CA 54.287 54.287 53.738 0.549 RESID 50 (L): CB 41.317 41.317 42.490 -1.173 RESID 50 (L): H 8.444 8.444 8.816 -0.372 RESID 51 (E): N 123.313 123.313 122.260 1.053 RESID 51 (E): HA 4.452 4.452 4.458 -0.006 RESID 51 (E): C 174.438 174.438 177.633 -3.195 RESID 51 (E): CA 54.942 54.942 55.378 -0.436 RESID 51 (E): CB 32.217 32.217 30.967 1.250 RESID 51 (E): H 8.250 8.250 8.658 -0.408 RESID 52 (D): N 119.305 119.305 124.945 -5.640 RESID 52 (D): C 177.576 177.576 177.316 0.260 RESID 52 (D): CA 55.439 55.439 56.926 -1.487 RESID 52 (D): CB 40.374 40.374 40.364 0.010 RESID 52 (D): H 8.285 8.285 8.861 -0.576 RESID 53 (G): C 174.245 174.245 174.665 -0.420 RESID 53 (G): CA 44.983 44.983 44.921 0.062 RESID 54 (R): N 118.866 118.866 120.257 -1.391 RESID 54 (R): HA 4.662 4.662 4.684 -0.022 RESID 54 (R): C 175.360 175.360 175.972 -0.612 RESID 54 (R): CA 53.905 53.905 53.412 0.493 RESID 54 (R): CB 33.560 33.560 31.468 2.092 RESID 54 (R): H 7.236 7.236 7.609 -0.373 RESID 55 (T): N 109.932 109.932 111.220 -1.288 RESID 55 (T): HA 5.082 5.082 4.923 0.159 RESID 55 (T): C 176.366 176.366 176.330 0.036 RESID 55 (T): CA 59.655 59.655 60.131 -0.476 RESID 55 (T): CB 72.290 72.290 71.133 1.157 RESID 55 (T): H 8.876 8.876 9.034 -0.158 RESID 56 (L): N 118.277 118.277 120.721 -2.444 RESID 56 (L): HA 3.910 3.910 4.029 -0.119 RESID 56 (L): C 180.572 180.572 178.746 1.826 RESID 56 (L): CA 58.753 58.753 58.208 0.545 RESID 56 (L): CB 40.221 40.221 41.508 -1.287 RESID 56 (L): H 8.077 8.077 8.386 -0.309 RESID 57 (S): N 113.377 113.377 114.535 -1.158 RESID 57 (S): HA 4.103 4.103 4.187 -0.084 RESID 57 (S): C 178.080 178.080 177.012 1.068 RESID 57 (S): CA 61.041 61.041 61.324 -0.283 RESID 57 (S): CB 62.472 62.472 62.702 -0.230 RESID 57 (S): H 8.339 8.339 8.520 -0.181 RESID 58 (D): N 124.332 124.332 121.855 2.477 RESID 58 (D): HA 4.167 4.167 4.320 -0.153 RESID 58 (D): C 177.173 177.173 176.590 0.583 RESID 58 (D): CA 57.445 57.445 56.385 1.060 RESID 58 (D): CB 40.287 40.287 40.310 -0.023 RESID 58 (D): H 7.789 7.789 7.910 -0.121 RESID 59 (Y): N 115.807 115.807 115.531 0.276 RESID 59 (Y): HA 4.455 4.455 4.587 -0.132 RESID 59 (Y): C 174.445 174.445 174.748 -0.303 RESID 59 (Y): CA 58.351 58.351 57.593 0.758 RESID 59 (Y): CB 39.887 39.887 38.598 1.289 RESID 59 (Y): H 7.183 7.183 7.272 -0.089 RESID 60 (N): N 115.490 115.490 115.722 -0.232 RESID 60 (N): HA 4.216 4.216 4.338 -0.122 RESID 60 (N): C 173.986 173.986 174.323 -0.337 RESID 60 (N): CA 54.193 54.193 54.616 -0.423 RESID 60 (N): CB 37.215 37.215 36.457 0.758 RESID 60 (N): H 8.041 8.041 7.991 0.050 RESID 61 (I): N 118.811 118.811 120.092 -1.281 RESID 61 (I): HA 3.159 3.159 3.707 -0.548 RESID 61 (I): C 174.202 174.202 175.428 -1.226 RESID 61 (I): CA 62.449 62.449 61.873 0.576 RESID 61 (I): CB 36.592 36.592 37.665 -1.073 RESID 61 (I): H 7.016 7.016 8.016 -1.000 RESID 62 (Q): N 124.972 124.972 126.229 -1.257 RESID 62 (Q): HA 4.381 4.381 4.511 -0.130 RESID 62 (Q): C 175.245 175.245 175.439 -0.194 RESID 62 (Q): CA 53.510 53.510 54.065 -0.555 RESID 62 (Q): CB 31.806 31.806 30.280 1.526 RESID 62 (Q): H 7.486 7.486 8.509 -1.023 RESID 63 (R): N 120.380 120.380 120.294 0.086 RESID 63 (R): HA 3.827 3.827 3.935 -0.108 RESID 63 (R): C 175.804 175.804 176.787 -0.983 RESID 63 (R): CA 57.696 57.696 57.999 -0.303 RESID 63 (R): CB 30.032 30.032 30.590 -0.558 RESID 63 (R): H 8.331 8.331 8.468 -0.137 RESID 64 (E): N 115.308 115.308 121.174 -5.866 RESID 64 (E): HA 3.177 3.177 4.265 -1.088 RESID 64 (E): C 175.039 175.039 175.877 -0.838 RESID 64 (E): CA 58.743 58.743 57.872 0.871 RESID 64 (E): CB 25.967 25.967 27.557 -1.590 RESID 64 (E): H 9.208 9.208 9.004 0.204 RESID 65 (S): N 115.356 115.356 112.893 2.463 RESID 65 (S): HA 4.481 4.481 4.706 -0.225 RESID 65 (S): C 171.932 171.932 174.103 -2.171 RESID 65 (S): CA 61.046 61.046 58.501 2.546 RESID 65 (S): CB 64.853 64.853 65.121 -0.268 RESID 65 (S): H 7.687 7.687 7.784 -0.097 RESID 66 (T): N 117.478 117.478 118.076 -0.598 RESID 66 (T): HA 5.113 5.113 4.821 0.292 RESID 66 (T): C 173.387 173.387 173.875 -0.488 RESID 66 (T): CA 62.424 62.424 62.254 0.170 RESID 66 (T): CB 70.200 70.200 69.453 0.747 RESID 66 (T): H 8.593 8.593 8.580 0.013 RESID 67 (L): N 127.755 127.755 128.420 -0.665 RESID 67 (L): HA 4.932 4.932 4.569 0.363 RESID 67 (L): C 175.084 175.084 175.551 -0.467 RESID 67 (L): CA 53.671 53.671 54.118 -0.447 RESID 67 (L): CB 44.098 44.098 43.632 0.466 RESID 67 (L): H 9.288 9.288 9.161 0.127 RESID 68 (H): N 119.986 119.986 121.538 -1.552 RESID 68 (H): HA 4.915 4.915 4.864 0.051 RESID 68 (H): C 174.005 174.005 173.854 0.151 RESID 68 (H): CA 56.008 56.008 55.380 0.628 RESID 68 (H): CB 32.658 32.658 30.956 1.702 RESID 68 (H): H 9.097 9.097 9.145 -0.048 RESID 69 (L): N 123.932 123.932 127.885 -3.953 RESID 69 (L): HA 5.033 5.033 4.969 0.064 RESID 69 (L): C 175.250 175.250 175.296 -0.046 RESID 69 (L): CA 53.927 53.927 53.494 0.433 RESID 69 (L): CB 43.657 43.657 43.877 -0.220 RESID 69 (L): H 8.031 8.031 8.805 -0.774 RESID 70 (V): N 123.453 123.453 128.487 -5.034 RESID 70 (V): HA 4.307 4.307 4.372 -0.065 RESID 70 (V): C 174.236 174.236 174.511 -0.275 RESID 70 (V): CA 60.034 60.034 60.884 -0.850 RESID 70 (V): CB 35.108 35.108 34.063 1.045 RESID 70 (V): H 8.940 8.940 9.233 -0.293 RESID 71 (L): N 123.241 123.241 126.665 -3.424 RESID 71 (L): HA 4.601 4.601 4.870 -0.269 RESID 71 (L): C 177.607 177.607 177.627 -0.020 RESID 71 (L): CA 54.763 54.763 54.324 0.439 RESID 71 (L): CB 42.471 42.471 42.834 -0.362 RESID 71 (L): H 8.155 8.155 8.717 -0.562 RESID 72 (R): N 123.839 123.839 121.544 2.295 RESID 72 (R): HA 4.076 4.076 4.309 -0.233 RESID 72 (R): C 175.163 175.163 176.115 -0.952 RESID 72 (R): CA 55.909 55.909 56.191 -0.282 RESID 72 (R): CB 31.149 31.149 30.264 0.885 RESID 72 (R): H 8.365 8.365 8.579 -0.214 RESID 73 (L): N 124.497 124.497 121.009 3.488 RESID 73 (L): HA 4.249 4.249 4.319 -0.070 RESID 73 (L): C 177.192 177.192 177.503 -0.311 RESID 73 (L): CA 54.640 54.640 54.447 0.193 RESID 73 (L): CB 42.352 42.352 42.542 -0.190 RESID 73 (L): H 8.219 8.219 7.707 0.512 RESID 74 (R): N 122.174 122.174 122.975 -0.801 RESID 74 (R): HA 4.134 4.134 4.081 0.053 RESID 74 (R): C 176.717 176.717 177.240 -0.523 RESID 74 (R): CA 56.554 56.554 57.725 -1.171 RESID 74 (R): CB 30.421 30.421 30.123 0.298 RESID 74 (R): H 8.334 8.334 8.699 -0.365 RESID 75 (G): N 111.081 111.081 113.096 -2.015 RESID 75 (G): C 173.443 173.443 174.390 -0.947 RESID 75 (G): CA 45.126 45.126 44.495 0.631 RESID 75 (G): H 8.367 8.367 8.852 -0.485 N HA C CA CB H RESID 3 (I): -1.372 -0.465 -1.390 0.148 0.380 -0.390 RESID 4 (F): -1.394 -0.055 -0.050 -1.118 -0.772 -0.344 RESID 5 (V): -0.615 -0.184 -0.146 -0.238 -0.327 -0.168 RESID 6 (R): -0.758 -0.059 0.308 0.063 -0.861 -0.283 RESID 7 (T): -2.534 0.301 1.034 -0.732 0.450 -0.039 RESID 8 (L): -0.256 -0.054 0.966 0.334 -0.102 0.264 RESID 9 (T): -1.631 0.080 -0.031 -0.546 0.145 0.091 RESID 10 (G): -1.800 ----- 0.395 0.230 ----- -0.174 RESID 11 (R): -0.290 -0.324 0.429 0.879 -0.605 -0.946 RESID 12 (T): -3.502 -0.012 -0.489 -0.774 0.856 -0.005 RESID 13 (I): 2.238 -0.408 0.348 0.773 -0.982 0.348 RESID 14 (T): 0.219 -0.134 -0.192 0.408 -0.206 0.363 RESID 15 (L): -0.514 -0.130 -1.203 -0.312 0.996 -0.274 RESID 16 (E): -2.685 0.422 0.497 -1.197 -0.620 -0.542 RESID 17 (V): -1.687 -0.114 -0.366 -1.057 -0.080 -0.045 RESID 18 (E): -0.008 ----- 1.199 -0.019 -0.787 -0.085 RESID 19 (P): ----- -0.212 -1.962 -0.345 -0.277 ----- RESID 20 (S): -3.874 -0.106 0.616 -0.666 0.514 -1.381 RESID 21 (D): -0.360 -0.337 0.293 1.376 -1.389 -0.091 RESID 22 (T): -3.078 0.120 0.472 -1.729 0.566 -0.468 RESID 23 (I): -2.075 ----- 0.720 -0.420 -1.533 -0.652 RESID 24 (E): ----- -0.029 0.790 0.358 -1.818 ----- RESID 25 (N): 4.097 -0.090 -0.272 0.298 0.436 -0.233 RESID 26 (V): 1.534 -0.349 -0.198 0.922 -0.366 -0.170 RESID 27 (R): -1.617 0.136 1.016 -0.434 1.333 0.243 RESID 28 (A): -0.444 -0.016 0.400 -0.002 -0.674 -0.404 RESID 29 (R): 0.163 -0.159 0.590 -0.268 0.350 -0.267 RESID 30 (I): -0.651 -0.293 0.297 0.108 -0.843 0.031 RESID 31 (Q): 2.597 -0.339 -0.314 0.769 -0.198 0.233 RESID 32 (D): -0.401 -0.268 -0.332 0.557 0.479 -0.030 RESID 33 (R): -1.518 -0.313 0.205 -0.177 -1.008 -0.166 RESID 34 (E): -2.414 -0.063 -0.098 -1.195 1.694 0.218 RESID 35 (G): 0.694 ----- -0.263 0.508 ----- 0.086 RESID 36 (I): -2.061 ----- -0.873 -0.177 1.248 -1.596 RESID 38 (P): ----- -0.357 -0.242 0.519 0.716 ----- RESID 39 (D): -4.958 -0.199 -0.011 -0.858 0.047 -0.341 RESID 40 (Q): 0.905 -0.228 -0.068 1.244 1.413 -0.058 RESID 41 (Q): -0.926 -0.484 -0.044 0.704 -0.127 -0.078 RESID 42 (R): -1.151 -0.283 -0.631 0.110 -1.183 -0.032 RESID 43 (L): -3.386 -0.023 -0.260 -1.138 1.627 -0.341 RESID 44 (I): 1.148 0.099 1.269 -1.374 -0.586 -0.076 RESID 45 (F): -2.189 -0.045 -0.324 -0.740 0.586 -0.213 RESID 46 (A): 3.334 -0.158 -0.107 -0.242 -0.808 0.293 RESID 47 (G): -1.421 ----- -0.621 0.364 ----- -0.571 RESID 48 (R): -0.433 -0.097 -0.955 -0.028 0.700 0.144 RESID 49 (Q): -1.565 0.144 -0.194 -1.337 0.036 -0.092 RESID 50 (L): -0.296 -0.094 1.244 0.549 -1.173 -0.372 RESID 51 (E): 1.053 -0.006 -3.195 -0.436 1.250 -0.408 RESID 52 (D): -5.640 ----- 0.260 -1.487 0.010 -0.576 RESID 53 (G): ----- ----- -0.420 0.062 ----- ----- RESID 54 (R): -1.391 -0.022 -0.612 0.493 2.092 -0.373 RESID 55 (T): -1.288 0.159 0.036 -0.476 1.157 -0.158 RESID 56 (L): -2.444 -0.119 1.826 0.545 -1.287 -0.309 RESID 57 (S): -1.158 -0.084 1.068 -0.283 -0.230 -0.181 RESID 58 (D): 2.477 -0.153 0.583 1.060 -0.023 -0.121 RESID 59 (Y): 0.276 -0.132 -0.303 0.758 1.289 -0.089 RESID 60 (N): -0.232 -0.122 -0.337 -0.423 0.758 0.050 RESID 61 (I): -1.281 -0.548 -1.226 0.576 -1.073 -1.000 RESID 62 (Q): -1.257 -0.130 -0.194 -0.555 1.526 -1.023 RESID 63 (R): 0.086 -0.108 -0.983 -0.303 -0.558 -0.137 RESID 64 (E): -5.866 -1.088 -0.838 0.871 -1.590 0.204 RESID 65 (S): 2.463 -0.225 -2.171 2.546 -0.268 -0.097 RESID 66 (T): -0.598 0.292 -0.488 0.170 0.747 0.013 RESID 67 (L): -0.665 0.363 -0.467 -0.447 0.466 0.127 RESID 68 (H): -1.552 0.051 0.151 0.628 1.702 -0.048 RESID 69 (L): -3.953 0.064 -0.046 0.433 -0.220 -0.774 RESID 70 (V): -5.034 -0.065 -0.275 -0.850 1.045 -0.293 RESID 71 (L): -3.424 -0.269 -0.020 0.439 -0.362 -0.562 RESID 72 (R): 2.295 -0.233 -0.952 -0.282 0.885 -0.214 RESID 73 (L): 3.488 -0.070 -0.311 0.193 -0.190 0.512 RESID 74 (R): -0.801 0.053 -0.523 -1.171 0.298 -0.365 RESID 75 (G): -2.015 ----- -0.947 0.631 ----- -0.485 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 69 Average Difference: 0.949 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 74 Average Difference: 0.079 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.813 ppm Count: 73 Average Difference: 0.124 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 73 Average Difference: 0.034 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 68 Average Difference: -0.067 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 69 Average Difference: 0.213 +/- 0.385 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 125.216 -1.581 RESID 2 (Q): HA 4.945 4.945 5.181 -0.236 RESID 2 (Q): C 175.532 175.532 175.807 -0.275 RESID 2 (Q): CA 55.409 55.409 55.423 -0.014 RESID 2 (Q): CB 30.178 30.178 30.066 0.112 RESID 2 (Q): H 8.758 8.758 8.505 0.253 RESID 3 (I): N 115.778 115.778 115.431 0.347 RESID 3 (I): HA 4.063 4.063 4.674 -0.611 RESID 3 (I): C 172.370 172.370 173.720 -1.350 RESID 3 (I): CA 59.419 59.419 59.159 0.260 RESID 3 (I): CB 41.887 41.887 42.074 -0.187 RESID 3 (I): H 8.332 8.332 8.797 -0.465 RESID 4 (F): N 118.678 118.678 120.628 -1.950 RESID 4 (F): HA 5.520 5.520 5.501 0.019 RESID 4 (F): C 175.137 175.137 175.108 0.029 RESID 4 (F): CA 54.970 54.970 55.860 -0.890 RESID 4 (F): CB 41.073 41.073 41.530 -0.457 RESID 4 (F): H 8.530 8.530 9.087 -0.557 RESID 5 (V): N 120.916 120.916 123.522 -2.606 RESID 5 (V): HA 4.687 4.687 4.684 0.003 RESID 5 (V): C 174.525 174.525 174.845 -0.320 RESID 5 (V): CA 60.407 60.407 61.510 -1.103 RESID 5 (V): CB 33.966 33.966 32.889 1.077 RESID 5 (V): H 9.109 9.109 9.216 -0.107 RESID 6 (R): N 128.471 128.471 129.520 -1.049 RESID 6 (R): HA 4.951 4.951 5.365 -0.414 RESID 6 (R): C 176.473 176.473 176.154 0.319 RESID 6 (R): CA 54.545 54.545 54.418 0.127 RESID 6 (R): CB 31.226 31.226 33.315 -2.089 RESID 6 (R): H 8.931 8.931 9.272 -0.341 RESID 7 (T): N 117.140 117.140 118.549 -1.409 RESID 7 (T): HA 4.648 4.648 4.746 -0.098 RESID 7 (T): C 176.629 176.629 176.577 0.052 RESID 7 (T): CA 60.971 60.971 60.425 0.546 RESID 7 (T): CB 70.259 70.259 70.573 -0.314 RESID 7 (T): H 8.670 8.670 8.855 -0.185 RESID 8 (L): N 120.643 120.643 119.773 0.870 RESID 8 (L): HA 4.118 4.118 4.509 -0.391 RESID 8 (L): C 178.830 178.830 178.068 0.762 RESID 8 (L): CA 57.619 57.619 56.573 1.046 RESID 8 (L): CB 41.881 41.881 41.948 -0.067 RESID 8 (L): H 9.002 9.002 8.677 0.325 RESID 9 (T): N 105.578 105.578 108.932 -3.354 RESID 9 (T): HA 4.429 4.429 4.395 0.034 RESID 9 (T): C 175.393 175.393 175.639 -0.246 RESID 9 (T): CA 61.346 61.346 61.634 -0.288 RESID 9 (T): CB 69.219 69.219 69.499 -0.279 RESID 9 (T): H 7.500 7.500 7.732 -0.232 RESID 10 (G): N 109.475 109.475 111.223 -1.748 RESID 10 (G): C 173.877 173.877 173.537 0.340 RESID 10 (G): CA 45.130 45.130 44.937 0.193 RESID 10 (G): H 7.781 7.781 7.728 0.053 RESID 11 (R): N 120.940 120.940 121.385 -0.445 RESID 11 (R): HA 4.244 4.244 4.577 -0.333 RESID 11 (R): C 175.467 175.467 174.723 0.744 RESID 11 (R): CA 56.011 56.011 55.417 0.594 RESID 11 (R): CB 30.820 30.820 31.595 -0.775 RESID 11 (R): H 7.098 7.098 7.633 -0.535 RESID 12 (T): N 120.414 120.414 122.620 -2.206 RESID 12 (T): HA 5.051 5.051 5.338 -0.286 RESID 12 (T): C 174.290 174.290 174.271 0.019 RESID 12 (T): CA 62.090 62.090 61.702 0.389 RESID 12 (T): CB 70.059 70.059 70.252 -0.193 RESID 12 (T): H 8.600 8.600 8.482 0.118 RESID 13 (I): N 125.441 125.441 122.480 2.961 RESID 13 (I): HA 4.445 4.445 4.766 -0.321 RESID 13 (I): C 174.782 174.782 174.486 0.296 RESID 13 (I): CA 59.820 59.820 59.054 0.766 RESID 13 (I): CB 40.712 40.712 41.749 -1.037 RESID 13 (I): H 9.204 9.204 8.981 0.223 RESID 14 (T): N 120.088 120.088 119.631 0.457 RESID 14 (T): HA 4.894 4.894 4.994 -0.100 RESID 14 (T): C 173.625 173.625 173.816 -0.191 RESID 14 (T): CA 61.686 61.686 61.193 0.493 RESID 14 (T): CB 69.707 69.707 69.840 -0.133 RESID 14 (T): H 8.568 8.568 8.244 0.324 RESID 15 (L): N 125.924 125.924 126.872 -0.948 RESID 15 (L): HA 4.528 4.528 4.661 -0.133 RESID 15 (L): C 174.050 174.050 175.185 -1.135 RESID 15 (L): CA 53.150 53.150 53.435 -0.285 RESID 15 (L): CB 46.445 46.445 45.831 0.614 RESID 15 (L): H 8.682 8.682 8.815 -0.133 RESID 16 (E): N 123.280 123.280 124.775 -1.495 RESID 16 (E): HA 4.722 4.722 4.320 0.402 RESID 16 (E): C 175.933 175.933 175.448 0.485 RESID 16 (E): CA 54.968 54.968 55.958 -0.990 RESID 16 (E): CB 29.344 29.344 30.056 -0.712 RESID 16 (E): H 8.091 8.091 8.615 -0.524 RESID 17 (V): N 118.847 118.847 121.260 -2.413 RESID 17 (V): HA 4.599 4.599 4.791 -0.192 RESID 17 (V): C 174.040 174.040 174.650 -0.610 RESID 17 (V): CA 58.568 58.568 59.399 -0.831 RESID 17 (V): CB 35.917 35.917 35.936 -0.019 RESID 17 (V): H 8.834 8.834 8.700 0.134 RESID 18 (E): N 119.485 119.485 119.375 0.110 RESID 18 (E): C 176.152 176.152 174.932 1.220 RESID 18 (E): CA 52.757 52.757 52.985 -0.228 RESID 18 (E): CB 30.527 30.527 31.391 -0.864 RESID 18 (E): H 8.506 8.506 8.675 -0.169 RESID 19 (P): HA 3.961 3.961 4.177 -0.216 RESID 19 (P): C 175.090 175.090 177.012 -1.922 RESID 19 (P): CA 65.194 65.194 65.588 -0.394 RESID 19 (P): CB 31.706 31.706 31.969 -0.263 RESID 20 (S): N 103.878 103.878 108.053 -4.175 RESID 20 (S): HA 4.224 4.224 4.306 -0.082 RESID 20 (S): C 174.223 174.223 173.748 0.475 RESID 20 (S): CA 57.265 57.265 58.388 -1.123 RESID 20 (S): CB 63.366 63.366 62.835 0.531 RESID 20 (S): H 6.925 6.925 8.326 -1.401 RESID 21 (D): N 123.859 123.859 124.644 -0.785 RESID 21 (D): HA 4.525 4.525 4.750 -0.225 RESID 21 (D): C 175.982 175.982 176.022 -0.040 RESID 21 (D): CA 55.545 55.545 54.896 0.649 RESID 21 (D): CB 40.785 40.785 41.671 -0.886 RESID 21 (D): H 7.887 7.887 7.998 -0.111 RESID 22 (T): N 109.042 109.042 113.378 -4.336 RESID 22 (T): HA 4.673 4.673 4.721 -0.048 RESID 22 (T): C 176.690 176.690 176.259 0.431 RESID 22 (T): CA 59.642 59.642 61.963 -2.321 RESID 22 (T): CB 71.029 71.029 70.569 0.461 RESID 22 (T): H 7.887 7.887 8.315 -0.428 RESID 23 (I): N 120.060 120.060 122.369 -2.309 RESID 23 (I): C 178.601 178.601 177.964 0.637 RESID 23 (I): CA 62.172 62.172 62.684 -0.512 RESID 23 (I): CB 34.572 34.572 36.203 -1.631 RESID 23 (I): H 8.405 8.405 8.847 -0.442 RESID 24 (E): HA 3.802 3.802 3.920 -0.118 RESID 24 (E): C 179.319 179.319 178.656 0.663 RESID 24 (E): CA 60.527 60.527 59.839 0.688 RESID 24 (E): CB 27.632 27.632 29.407 -1.775 RESID 25 (N): N 122.140 122.140 118.340 3.800 RESID 25 (N): HA 4.401 4.401 4.476 -0.075 RESID 25 (N): C 177.799 177.799 178.092 -0.293 RESID 25 (N): CA 56.158 56.158 56.002 0.156 RESID 25 (N): CB 38.476 38.476 38.058 0.418 RESID 25 (N): H 7.626 7.626 7.848 -0.222 RESID 26 (V): N 122.256 122.256 120.935 1.321 RESID 26 (V): HA 3.261 3.261 3.615 -0.354 RESID 26 (V): C 177.913 177.913 177.607 0.306 RESID 26 (V): CA 67.519 67.519 66.599 0.920 RESID 26 (V): CB 30.781 30.781 31.424 -0.643 RESID 26 (V): H 7.850 7.850 8.036 -0.186 RESID 27 (R): N 117.510 117.510 119.519 -2.009 RESID 27 (R): HA 4.307 4.307 4.124 0.183 RESID 27 (R): C 179.974 179.974 178.850 1.124 RESID 27 (R): CA 59.104 59.104 59.575 -0.471 RESID 27 (R): CB 31.290 31.290 29.972 1.318 RESID 27 (R): H 8.626 8.626 8.257 0.369 RESID 28 (A): N 122.219 122.219 122.660 -0.441 RESID 28 (A): HA 4.004 4.004 4.004 0.000 RESID 28 (A): C 179.830 179.830 179.413 0.417 RESID 28 (A): CA 55.187 55.187 55.227 -0.040 RESID 28 (A): CB 17.680 17.680 18.348 -0.668 RESID 28 (A): H 7.729 7.729 8.149 -0.420 RESID 29 (R): N 118.597 118.597 118.446 0.151 RESID 29 (R): HA 4.073 4.073 4.240 -0.168 RESID 29 (R): C 179.777 179.777 179.228 0.549 RESID 29 (R): CA 58.730 58.730 59.015 -0.285 RESID 29 (R): CB 30.472 30.472 30.118 0.354 RESID 29 (R): H 7.724 7.724 7.920 -0.196 RESID 30 (I): N 120.180 120.180 120.641 -0.461 RESID 30 (I): HA 3.372 3.372 3.672 -0.300 RESID 30 (I): C 177.651 177.651 177.338 0.313 RESID 30 (I): CA 65.438 65.438 65.230 0.208 RESID 30 (I): CB 36.969 36.969 37.837 -0.868 RESID 30 (I): H 8.083 8.083 8.113 -0.029 RESID 31 (Q): N 122.801 122.801 120.021 2.780 RESID 31 (Q): HA 3.718 3.718 3.956 -0.238 RESID 31 (Q): C 178.407 178.407 178.803 -0.396 RESID 31 (Q): CA 59.638 59.638 59.023 0.615 RESID 31 (Q): CB 27.647 27.647 27.867 -0.220 RESID 31 (Q): H 8.402 8.402 8.181 0.221 RESID 32 (D): N 119.437 119.437 120.022 -0.585 RESID 32 (D): HA 4.224 4.224 4.450 -0.226 RESID 32 (D): C 177.293 177.293 177.681 -0.388 RESID 32 (D): CA 57.121 57.121 56.692 0.429 RESID 32 (D): CB 41.061 41.061 40.560 0.501 RESID 32 (D): H 7.927 7.927 7.959 -0.032 RESID 33 (R): N 115.830 115.830 116.940 -1.110 RESID 33 (R): HA 4.157 4.157 4.504 -0.347 RESID 33 (R): C 177.476 177.476 177.270 0.206 RESID 33 (R): CA 57.189 57.189 57.199 -0.010 RESID 33 (R): CB 30.945 30.945 32.189 -1.244 RESID 33 (R): H 7.483 7.483 7.738 -0.255 RESID 34 (E): N 114.542 114.542 116.531 -1.989 RESID 34 (E): HA 4.338 4.338 4.397 -0.059 RESID 34 (E): C 177.414 177.414 177.575 -0.161 RESID 34 (E): CA 55.521 55.521 56.713 -1.192 RESID 34 (E): CB 32.594 32.594 31.018 1.576 RESID 34 (E): H 8.494 8.494 8.279 0.215 RESID 35 (G): N 109.092 109.092 108.528 0.564 RESID 35 (G): C 173.805 173.805 174.275 -0.470 RESID 35 (G): CA 46.044 46.044 45.370 0.674 RESID 35 (G): H 8.185 8.185 8.107 0.078 RESID 36 (I): N 119.935 119.935 121.592 -1.657 RESID 36 (I): C 173.237 173.237 173.823 -0.586 RESID 36 (I): CA 57.537 57.537 57.840 -0.303 RESID 36 (I): CB 40.384 40.384 38.808 1.576 RESID 36 (I): H 6.068 6.068 7.572 -1.504 RESID 38 (P): HA 3.919 3.919 4.160 -0.241 RESID 38 (P): C 177.523 177.523 178.233 -0.710 RESID 38 (P): CA 65.763 65.763 65.439 0.324 RESID 38 (P): CB 32.570 32.570 31.762 0.808 RESID 39 (D): N 113.259 113.259 116.601 -3.342 RESID 39 (D): HA 4.268 4.268 4.459 -0.191 RESID 39 (D): C 176.487 176.487 177.909 -1.422 RESID 39 (D): CA 55.361 55.361 56.821 -1.460 RESID 39 (D): CB 39.701 39.701 39.902 -0.201 RESID 39 (D): H 8.301 8.301 8.954 -0.653 RESID 40 (Q): N 116.910 116.910 117.179 -0.269 RESID 40 (Q): HA 4.309 4.309 4.412 -0.103 RESID 40 (Q): C 175.138 175.138 175.494 -0.356 RESID 40 (Q): CA 55.634 55.634 55.346 0.288 RESID 40 (Q): CB 30.061 30.061 29.808 0.253 RESID 40 (Q): H 7.750 7.750 8.063 -0.313 RESID 41 (Q): N 118.112 118.112 119.153 -1.041 RESID 41 (Q): HA 4.282 4.282 4.484 -0.202 RESID 41 (Q): C 175.382 175.382 175.650 -0.268 RESID 41 (Q): CA 55.656 55.656 55.831 -0.176 RESID 41 (Q): CB 31.208 31.208 30.084 1.124 RESID 41 (Q): H 7.353 7.353 7.431 -0.078 RESID 42 (R): N 123.915 123.915 122.530 1.385 RESID 42 (R): HA 4.369 4.369 4.625 -0.256 RESID 42 (R): C 173.501 173.501 174.124 -0.623 RESID 42 (R): CA 54.678 54.678 53.954 0.724 RESID 42 (R): CB 31.434 31.434 32.568 -1.134 RESID 42 (R): H 8.710 8.710 8.715 -0.005 RESID 43 (L): N 124.217 124.217 125.584 -1.367 RESID 43 (L): HA 5.170 5.170 5.218 -0.048 RESID 43 (L): C 175.293 175.293 175.796 -0.503 RESID 43 (L): CA 52.916 52.916 53.758 -0.842 RESID 43 (L): CB 45.962 45.962 44.273 1.689 RESID 43 (L): H 8.565 8.565 8.880 -0.315 RESID 44 (I): N 122.043 122.043 121.301 0.742 RESID 44 (I): HA 4.802 4.802 4.755 0.047 RESID 44 (I): C 175.437 175.437 174.414 1.023 RESID 44 (I): CA 58.829 58.829 60.146 -1.317 RESID 44 (I): CB 40.949 40.949 40.836 0.113 RESID 44 (I): H 9.029 9.029 8.836 0.193 RESID 45 (F): N 124.468 124.468 127.498 -3.030 RESID 45 (F): HA 5.042 5.042 5.054 -0.012 RESID 45 (F): C 174.454 174.454 174.786 -0.332 RESID 45 (F): CA 56.217 56.217 56.924 -0.707 RESID 45 (F): CB 43.314 43.314 42.541 0.773 RESID 45 (F): H 8.749 8.749 8.999 -0.250 RESID 46 (A): N 133.393 133.393 129.676 3.717 RESID 46 (A): HA 3.557 3.557 3.737 -0.180 RESID 46 (A): C 177.125 177.125 176.932 0.193 RESID 46 (A): CA 52.449 52.449 52.811 -0.362 RESID 46 (A): CB 16.302 16.302 16.858 -0.555 RESID 46 (A): H 8.969 8.969 8.728 0.241 RESID 47 (G): N 102.291 102.291 103.375 -1.084 RESID 47 (G): C 173.527 173.527 174.532 -1.005 RESID 47 (G): CA 45.289 45.289 45.036 0.253 RESID 47 (G): H 7.904 7.904 8.458 -0.554 RESID 48 (R): N 121.697 121.697 121.649 0.048 RESID 48 (R): HA 4.483 4.483 4.529 -0.046 RESID 48 (R): C 174.250 174.250 175.241 -0.991 RESID 48 (R): CA 54.536 54.536 54.770 -0.234 RESID 48 (R): CB 32.334 32.334 31.510 0.824 RESID 48 (R): H 7.942 7.942 7.921 0.021 RESID 49 (Q): N 123.423 123.423 125.247 -1.824 RESID 49 (Q): HA 4.433 4.433 4.509 -0.076 RESID 49 (Q): C 175.217 175.217 175.311 -0.094 RESID 49 (Q): CA 55.824 55.824 56.027 -0.203 RESID 49 (Q): CB 29.378 29.378 29.495 -0.117 RESID 49 (Q): H 8.588 8.588 8.715 -0.127 RESID 50 (L): N 124.828 124.828 128.843 -4.015 RESID 50 (L): HA 3.896 3.896 3.629 0.267 RESID 50 (L): C 176.680 176.680 175.949 0.731 RESID 50 (L): CA 54.287 54.287 53.902 0.385 RESID 50 (L): CB 41.317 41.317 41.306 0.011 RESID 50 (L): H 8.444 8.444 8.637 -0.193 RESID 51 (E): N 123.313 123.313 124.883 -1.570 RESID 51 (E): HA 4.452 4.452 4.395 0.057 RESID 51 (E): C 174.438 174.438 175.677 -1.239 RESID 51 (E): CA 54.942 54.942 55.682 -0.740 RESID 51 (E): CB 32.217 32.217 31.056 1.161 RESID 51 (E): H 8.250 8.250 8.449 -0.199 RESID 52 (D): N 119.305 119.305 122.731 -3.426 RESID 52 (D): C 177.576 177.576 177.412 0.164 RESID 52 (D): CA 55.439 55.439 55.578 -0.139 RESID 52 (D): CB 40.374 40.374 41.112 -0.738 RESID 52 (D): H 8.285 8.285 8.570 -0.285 RESID 53 (G): C 174.245 174.245 174.276 -0.031 RESID 53 (G): CA 44.983 44.983 45.038 -0.055 RESID 54 (R): N 118.866 118.866 120.603 -1.737 RESID 54 (R): HA 4.662 4.662 4.753 -0.091 RESID 54 (R): C 175.360 175.360 174.998 0.362 RESID 54 (R): CA 53.905 53.905 54.234 -0.329 RESID 54 (R): CB 33.560 33.560 33.376 0.184 RESID 54 (R): H 7.236 7.236 7.583 -0.347 RESID 55 (T): N 109.932 109.932 111.264 -1.332 RESID 55 (T): HA 5.082 5.082 5.117 -0.035 RESID 55 (T): C 176.366 176.366 176.519 -0.153 RESID 55 (T): CA 59.655 59.655 59.455 0.200 RESID 55 (T): CB 72.290 72.290 71.578 0.712 RESID 55 (T): H 8.876 8.876 9.074 -0.198 RESID 56 (L): N 118.277 118.277 121.940 -3.663 RESID 56 (L): HA 3.910 3.910 3.959 -0.049 RESID 56 (L): C 180.572 180.572 178.489 2.083 RESID 56 (L): CA 58.753 58.753 58.276 0.477 RESID 56 (L): CB 40.221 40.221 41.242 -1.021 RESID 56 (L): H 8.077 8.077 8.754 -0.677 RESID 57 (S): N 113.377 113.377 114.168 -0.791 RESID 57 (S): HA 4.103 4.103 4.180 -0.077 RESID 57 (S): C 178.080 178.080 176.948 1.132 RESID 57 (S): CA 61.041 61.041 61.245 -0.204 RESID 57 (S): CB 62.472 62.472 62.771 -0.299 RESID 57 (S): H 8.339 8.339 8.540 -0.201 RESID 58 (D): N 124.332 124.332 122.273 2.059 RESID 58 (D): HA 4.167 4.167 4.388 -0.221 RESID 58 (D): C 177.173 177.173 176.703 0.470 RESID 58 (D): CA 57.445 57.445 56.283 1.162 RESID 58 (D): CB 40.287 40.287 40.587 -0.300 RESID 58 (D): H 7.789 7.789 8.043 -0.254 RESID 59 (Y): N 115.807 115.807 115.244 0.563 RESID 59 (Y): HA 4.455 4.455 4.628 -0.173 RESID 59 (Y): C 174.445 174.445 174.780 -0.335 RESID 59 (Y): CA 58.351 58.351 57.446 0.905 RESID 59 (Y): CB 39.887 39.887 38.762 1.125 RESID 59 (Y): H 7.183 7.183 7.379 -0.196 RESID 60 (N): N 115.490 115.490 117.681 -2.191 RESID 60 (N): HA 4.216 4.216 4.363 -0.147 RESID 60 (N): C 173.986 173.986 174.520 -0.534 RESID 60 (N): CA 54.193 54.193 53.995 0.198 RESID 60 (N): CB 37.215 37.215 37.243 -0.028 RESID 60 (N): H 8.041 8.041 7.760 0.281 RESID 61 (I): N 118.811 118.811 120.291 -1.480 RESID 61 (I): HA 3.159 3.159 3.541 -0.382 RESID 61 (I): C 174.202 174.202 175.393 -1.191 RESID 61 (I): CA 62.449 62.449 61.810 0.639 RESID 61 (I): CB 36.592 36.592 37.783 -1.191 RESID 61 (I): H 7.016 7.016 8.138 -1.122 RESID 62 (Q): N 124.972 124.972 126.305 -1.333 RESID 62 (Q): HA 4.381 4.381 4.678 -0.297 RESID 62 (Q): C 175.245 175.245 175.362 -0.117 RESID 62 (Q): CA 53.510 53.510 53.424 0.086 RESID 62 (Q): CB 31.806 31.806 31.825 -0.019 RESID 62 (Q): H 7.486 7.486 8.412 -0.926 RESID 63 (R): N 120.380 120.380 120.326 0.054 RESID 63 (R): HA 3.827 3.827 4.158 -0.331 RESID 63 (R): C 175.804 175.804 176.990 -1.186 RESID 63 (R): CA 57.696 57.696 57.953 -0.258 RESID 63 (R): CB 30.032 30.032 30.556 -0.524 RESID 63 (R): H 8.331 8.331 8.516 -0.185 RESID 64 (E): N 115.308 115.308 122.418 -7.110 RESID 64 (E): HA 3.177 3.177 4.336 -1.159 RESID 64 (E): C 175.039 175.039 175.565 -0.526 RESID 64 (E): CA 58.743 58.743 57.965 0.778 RESID 64 (E): CB 25.967 25.967 28.323 -2.356 RESID 64 (E): H 9.208 9.208 9.101 0.107 RESID 65 (S): N 115.356 115.356 114.272 1.084 RESID 65 (S): HA 4.481 4.481 4.675 -0.194 RESID 65 (S): C 171.932 171.932 174.079 -2.147 RESID 65 (S): CA 61.046 61.046 59.212 1.833 RESID 65 (S): CB 64.853 64.853 64.855 -0.002 RESID 65 (S): H 7.687 7.687 7.739 -0.052 RESID 66 (T): N 117.478 117.478 119.097 -1.619 RESID 66 (T): HA 5.113 5.113 5.324 -0.211 RESID 66 (T): C 173.387 173.387 174.230 -0.843 RESID 66 (T): CA 62.424 62.424 62.007 0.417 RESID 66 (T): CB 70.200 70.200 69.973 0.227 RESID 66 (T): H 8.593 8.593 8.584 0.009 RESID 67 (L): N 127.755 127.755 127.772 -0.017 RESID 67 (L): HA 4.932 4.932 4.771 0.161 RESID 67 (L): C 175.084 175.084 175.381 -0.297 RESID 67 (L): CA 53.671 53.671 53.829 -0.158 RESID 67 (L): CB 44.098 44.098 44.115 -0.017 RESID 67 (L): H 9.288 9.288 9.336 -0.048 RESID 68 (H): N 119.986 119.986 123.846 -3.860 RESID 68 (H): HA 4.915 4.915 4.856 0.059 RESID 68 (H): C 174.005 174.005 173.771 0.234 RESID 68 (H): CA 56.008 56.008 54.086 1.922 RESID 68 (H): CB 32.658 32.658 31.625 1.032 RESID 68 (H): H 9.097 9.097 8.933 0.164 RESID 69 (L): N 123.932 123.932 130.791 -6.859 RESID 69 (L): HA 5.033 5.033 4.693 0.340 RESID 69 (L): C 175.250 175.250 174.637 0.613 RESID 69 (L): CA 53.927 53.927 54.263 -0.336 RESID 69 (L): CB 43.657 43.657 43.469 0.188 RESID 69 (L): H 8.031 8.031 8.972 -0.941 RESID 70 (V): N 123.453 123.453 127.246 -3.793 RESID 70 (V): HA 4.307 4.307 4.261 0.046 RESID 70 (V): C 174.236 174.236 174.021 0.215 RESID 70 (V): CA 60.034 60.034 60.895 -0.861 RESID 70 (V): CB 35.108 35.108 35.051 0.057 RESID 70 (V): H 8.940 8.940 8.914 0.026 RESID 71 (L): N 123.241 123.241 127.130 -3.889 RESID 71 (L): HA 4.601 4.601 4.600 0.001 RESID 71 (L): C 177.607 177.607 176.809 0.798 RESID 71 (L): CA 54.763 54.763 54.845 -0.082 RESID 71 (L): CB 42.471 42.471 41.657 0.814 RESID 71 (L): H 8.155 8.155 8.526 -0.371 RESID 72 (R): N 123.839 123.839 123.112 0.727 RESID 72 (R): HA 4.076 4.076 3.896 0.180 RESID 72 (R): C 175.163 175.163 174.966 0.197 RESID 72 (R): CA 55.909 55.909 56.596 -0.687 RESID 72 (R): CB 31.149 31.149 27.407 3.742 RESID 72 (R): H 8.365 8.365 8.947 -0.582 RESID 73 (L): N 124.497 124.497 120.176 4.321 RESID 73 (L): HA 4.249 4.249 4.152 0.097 RESID 73 (L): C 177.192 177.192 177.187 0.005 RESID 73 (L): CA 54.640 54.640 55.545 -0.906 RESID 73 (L): CB 42.352 42.352 42.278 0.074 RESID 73 (L): H 8.219 8.219 7.983 0.236 RESID 74 (R): N 122.174 122.174 125.632 -3.458 RESID 74 (R): HA 4.134 4.134 4.329 -0.195 RESID 74 (R): C 176.717 176.717 176.133 0.584 RESID 74 (R): CA 56.554 56.554 56.556 -0.002 RESID 74 (R): CB 30.421 30.421 30.743 -0.322 RESID 74 (R): H 8.334 8.334 8.438 -0.104 RESID 75 (G): N 111.081 111.081 108.800 2.281 RESID 75 (G): C 173.443 173.443 172.704 0.739 RESID 75 (G): CA 45.126 45.126 45.375 -0.249 RESID 75 (G): H 8.367 8.367 8.476 -0.109 N HA C CA CB H RESID 3 (I): 0.347 -0.611 -1.350 0.260 -0.187 -0.465 RESID 4 (F): -1.950 0.019 0.029 -0.890 -0.457 -0.557 RESID 5 (V): -2.606 0.003 -0.320 -1.103 1.077 -0.107 RESID 6 (R): -1.049 -0.414 0.319 0.127 -2.089 -0.341 RESID 7 (T): -1.409 -0.098 0.052 0.546 -0.314 -0.185 RESID 8 (L): 0.870 -0.391 0.762 1.046 -0.067 0.325 RESID 9 (T): -3.354 0.034 -0.246 -0.288 -0.279 -0.232 RESID 10 (G): -1.748 ----- 0.340 0.193 ----- 0.053 RESID 11 (R): -0.445 -0.333 0.744 0.594 -0.775 -0.535 RESID 12 (T): -2.206 -0.286 0.019 0.389 -0.193 0.118 RESID 13 (I): 2.961 -0.321 0.296 0.766 -1.037 0.223 RESID 14 (T): 0.457 -0.100 -0.191 0.493 -0.133 0.324 RESID 15 (L): -0.948 -0.133 -1.135 -0.285 0.614 -0.133 RESID 16 (E): -1.495 0.402 0.485 -0.990 -0.712 -0.524 RESID 17 (V): -2.413 -0.192 -0.610 -0.831 -0.019 0.134 RESID 18 (E): 0.110 ----- 1.220 -0.228 -0.864 -0.169 RESID 19 (P): ----- -0.216 -1.922 -0.394 -0.263 ----- RESID 20 (S): -4.175 -0.082 0.475 -1.123 0.531 -1.401 RESID 21 (D): -0.785 -0.225 -0.040 0.649 -0.886 -0.111 RESID 22 (T): -4.336 -0.048 0.431 -2.321 0.461 -0.428 RESID 23 (I): -2.309 ----- 0.637 -0.512 -1.631 -0.442 RESID 24 (E): ----- -0.118 0.663 0.688 -1.775 ----- RESID 25 (N): 3.800 -0.075 -0.293 0.156 0.418 -0.222 RESID 26 (V): 1.321 -0.354 0.306 0.920 -0.643 -0.186 RESID 27 (R): -2.009 0.183 1.124 -0.471 1.318 0.369 RESID 28 (A): -0.441 0.000 0.417 -0.040 -0.668 -0.420 RESID 29 (R): 0.151 -0.168 0.549 -0.285 0.354 -0.196 RESID 30 (I): -0.461 -0.300 0.313 0.208 -0.868 -0.029 RESID 31 (Q): 2.780 -0.238 -0.396 0.615 -0.220 0.221 RESID 32 (D): -0.585 -0.226 -0.388 0.429 0.501 -0.032 RESID 33 (R): -1.110 -0.347 0.206 -0.010 -1.244 -0.255 RESID 34 (E): -1.989 -0.059 -0.161 -1.192 1.576 0.215 RESID 35 (G): 0.564 ----- -0.470 0.674 ----- 0.078 RESID 36 (I): -1.657 ----- -0.586 -0.303 1.576 -1.504 RESID 38 (P): ----- -0.241 -0.710 0.324 0.808 ----- RESID 39 (D): -3.342 -0.191 -1.422 -1.460 -0.201 -0.653 RESID 40 (Q): -0.269 -0.103 -0.356 0.288 0.253 -0.313 RESID 41 (Q): -1.041 -0.202 -0.268 -0.176 1.124 -0.078 RESID 42 (R): 1.385 -0.256 -0.623 0.724 -1.134 -0.005 RESID 43 (L): -1.367 -0.048 -0.503 -0.842 1.689 -0.315 RESID 44 (I): 0.742 0.047 1.023 -1.317 0.113 0.193 RESID 45 (F): -3.030 -0.012 -0.332 -0.707 0.773 -0.250 RESID 46 (A): 3.717 -0.180 0.193 -0.362 -0.555 0.241 RESID 47 (G): -1.084 ----- -1.005 0.253 ----- -0.554 RESID 48 (R): 0.048 -0.046 -0.991 -0.234 0.824 0.021 RESID 49 (Q): -1.824 -0.076 -0.094 -0.203 -0.117 -0.127 RESID 50 (L): -4.015 0.267 0.731 0.385 0.011 -0.193 RESID 51 (E): -1.570 0.057 -1.239 -0.740 1.161 -0.199 RESID 52 (D): -3.426 ----- 0.164 -0.139 -0.738 -0.285 RESID 53 (G): ----- ----- -0.031 -0.055 ----- ----- RESID 54 (R): -1.737 -0.091 0.362 -0.329 0.184 -0.347 RESID 55 (T): -1.332 -0.035 -0.153 0.200 0.712 -0.198 RESID 56 (L): -3.663 -0.049 2.083 0.477 -1.021 -0.677 RESID 57 (S): -0.791 -0.077 1.132 -0.204 -0.299 -0.201 RESID 58 (D): 2.059 -0.221 0.470 1.162 -0.300 -0.254 RESID 59 (Y): 0.563 -0.173 -0.335 0.905 1.125 -0.196 RESID 60 (N): -2.191 -0.147 -0.534 0.198 -0.028 0.281 RESID 61 (I): -1.480 -0.382 -1.191 0.639 -1.191 -1.122 RESID 62 (Q): -1.333 -0.297 -0.117 0.086 -0.019 -0.926 RESID 63 (R): 0.054 -0.331 -1.186 -0.258 -0.524 -0.185 RESID 64 (E): -7.110 -1.159 -0.526 0.778 -2.356 0.107 RESID 65 (S): 1.084 -0.194 -2.147 1.833 -0.002 -0.052 RESID 66 (T): -1.619 -0.211 -0.843 0.417 0.227 0.009 RESID 67 (L): -0.017 0.161 -0.297 -0.158 -0.017 -0.048 RESID 68 (H): -3.860 0.059 0.234 1.922 1.032 0.164 RESID 69 (L): -6.859 0.340 0.613 -0.336 0.188 -0.941 RESID 70 (V): -3.793 0.046 0.215 -0.861 0.057 0.026 RESID 71 (L): -3.889 0.001 0.798 -0.082 0.814 -0.371 RESID 72 (R): 0.727 0.180 0.197 -0.687 3.742 -0.582 RESID 73 (L): 4.321 0.097 0.005 -0.906 0.074 0.236 RESID 74 (R): -3.458 -0.195 0.584 -0.002 -0.322 -0.104 RESID 75 (G): 2.281 ----- 0.739 -0.249 ----- -0.109 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 69 Average Difference: 1.084 +/- 2.240 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 74 Average Difference: 0.099 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 73 Average Difference: 0.060 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 0.726 ppm Count: 73 Average Difference: 0.031 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 68 Average Difference: 0.010 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 69 Average Difference: 0.205 +/- 0.379 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 127.520 -3.885 RESID 2 (Q): HA 4.945 4.945 5.090 -0.145 RESID 2 (Q): C 175.532 175.532 174.724 0.808 RESID 2 (Q): CA 55.409 55.409 55.254 0.155 RESID 2 (Q): CB 30.178 30.178 30.547 -0.369 RESID 2 (Q): H 8.758 8.758 8.552 0.206 RESID 3 (I): N 115.778 115.778 119.069 -3.291 RESID 3 (I): HA 4.063 4.063 4.538 -0.475 RESID 3 (I): C 172.370 172.370 173.440 -1.070 RESID 3 (I): CA 59.419 59.419 59.200 0.219 RESID 3 (I): CB 41.887 41.887 41.777 0.110 RESID 3 (I): H 8.332 8.332 8.647 -0.315 RESID 4 (F): N 118.678 118.678 120.301 -1.623 RESID 4 (F): HA 5.520 5.520 5.242 0.278 RESID 4 (F): C 175.137 175.137 174.733 0.404 RESID 4 (F): CA 54.970 54.970 56.131 -1.161 RESID 4 (F): CB 41.073 41.073 41.914 -0.841 RESID 4 (F): H 8.530 8.530 8.883 -0.353 RESID 5 (V): N 120.916 120.916 123.772 -2.856 RESID 5 (V): HA 4.687 4.687 4.522 0.165 RESID 5 (V): C 174.525 174.525 175.103 -0.578 RESID 5 (V): CA 60.407 60.407 61.209 -0.802 RESID 5 (V): CB 33.966 33.966 32.899 1.067 RESID 5 (V): H 9.109 9.109 9.157 -0.048 RESID 6 (R): N 128.471 128.471 129.402 -0.931 RESID 6 (R): HA 4.951 4.951 4.846 0.105 RESID 6 (R): C 176.473 176.473 175.810 0.663 RESID 6 (R): CA 54.545 54.545 55.542 -0.997 RESID 6 (R): CB 31.226 31.226 31.864 -0.638 RESID 6 (R): H 8.931 8.931 9.231 -0.300 RESID 7 (T): N 117.140 117.140 117.894 -0.754 RESID 7 (T): HA 4.648 4.648 4.793 -0.145 RESID 7 (T): C 176.629 176.629 176.511 0.118 RESID 7 (T): CA 60.971 60.971 59.614 1.357 RESID 7 (T): CB 70.259 70.259 71.324 -1.065 RESID 7 (T): H 8.670 8.670 8.615 0.055 RESID 8 (L): N 120.643 120.643 120.918 -0.275 RESID 8 (L): HA 4.118 4.118 4.277 -0.159 RESID 8 (L): C 178.830 178.830 177.933 0.897 RESID 8 (L): CA 57.619 57.619 57.385 0.234 RESID 8 (L): CB 41.881 41.881 41.562 0.319 RESID 8 (L): H 9.002 9.002 8.872 0.130 RESID 9 (T): N 105.578 105.578 109.688 -4.110 RESID 9 (T): HA 4.429 4.429 4.267 0.162 RESID 9 (T): C 175.393 175.393 176.139 -0.746 RESID 9 (T): CA 61.346 61.346 62.181 -0.835 RESID 9 (T): CB 69.219 69.219 69.362 -0.143 RESID 9 (T): H 7.500 7.500 7.650 -0.150 RESID 10 (G): N 109.475 109.475 111.203 -1.728 RESID 10 (G): C 173.877 173.877 174.349 -0.472 RESID 10 (G): CA 45.130 45.130 45.082 0.048 RESID 10 (G): H 7.781 7.781 7.909 -0.128 RESID 11 (R): N 120.940 120.940 120.158 0.782 RESID 11 (R): HA 4.244 4.244 4.437 -0.193 RESID 11 (R): C 175.467 175.467 174.846 0.621 RESID 11 (R): CA 56.011 56.011 56.098 -0.087 RESID 11 (R): CB 30.820 30.820 31.129 -0.309 RESID 11 (R): H 7.098 7.098 7.587 -0.489 RESID 12 (T): N 120.414 120.414 116.601 3.813 RESID 12 (T): HA 5.051 5.051 5.097 -0.046 RESID 12 (T): C 174.290 174.290 174.222 0.068 RESID 12 (T): CA 62.090 62.090 61.978 0.112 RESID 12 (T): CB 70.059 70.059 70.152 -0.093 RESID 12 (T): H 8.600 8.600 8.342 0.258 RESID 13 (I): N 125.441 125.441 129.568 -4.127 RESID 13 (I): HA 4.445 4.445 4.305 0.140 RESID 13 (I): C 174.782 174.782 175.077 -0.295 RESID 13 (I): CA 59.820 59.820 60.906 -1.086 RESID 13 (I): CB 40.712 40.712 38.822 1.890 RESID 13 (I): H 9.204 9.204 9.159 0.045 RESID 14 (T): N 120.088 120.088 125.158 -5.070 RESID 14 (T): HA 4.894 4.894 4.704 0.190 RESID 14 (T): C 173.625 173.625 173.638 -0.013 RESID 14 (T): CA 61.686 61.686 62.410 -0.724 RESID 14 (T): CB 69.707 69.707 69.006 0.701 RESID 14 (T): H 8.568 8.568 8.779 -0.211 RESID 15 (L): N 125.924 125.924 127.183 -1.259 RESID 15 (L): HA 4.528 4.528 4.737 -0.209 RESID 15 (L): C 174.050 174.050 175.082 -1.032 RESID 15 (L): CA 53.150 53.150 53.496 -0.346 RESID 15 (L): CB 46.445 46.445 45.026 1.419 RESID 15 (L): H 8.682 8.682 8.543 0.139 RESID 16 (E): N 123.280 123.280 125.756 -2.476 RESID 16 (E): HA 4.722 4.722 4.317 0.405 RESID 16 (E): C 175.933 175.933 175.408 0.525 RESID 16 (E): CA 54.968 54.968 55.953 -0.985 RESID 16 (E): CB 29.344 29.344 30.044 -0.700 RESID 16 (E): H 8.091 8.091 8.618 -0.527 RESID 17 (V): N 118.847 118.847 121.242 -2.395 RESID 17 (V): HA 4.599 4.599 4.558 0.041 RESID 17 (V): C 174.040 174.040 174.425 -0.385 RESID 17 (V): CA 58.568 58.568 59.468 -0.900 RESID 17 (V): CB 35.917 35.917 35.160 0.757 RESID 17 (V): H 8.834 8.834 8.686 0.148 RESID 18 (E): N 119.485 119.485 119.043 0.442 RESID 18 (E): C 176.152 176.152 174.921 1.231 RESID 18 (E): CA 52.757 52.757 53.544 -0.787 RESID 18 (E): CB 30.527 30.527 31.303 -0.776 RESID 18 (E): H 8.506 8.506 8.550 -0.044 RESID 19 (P): HA 3.961 3.961 4.192 -0.231 RESID 19 (P): C 175.090 175.090 176.849 -1.759 RESID 19 (P): CA 65.194 65.194 65.446 -0.252 RESID 19 (P): CB 31.706 31.706 32.074 -0.368 RESID 20 (S): N 103.878 103.878 108.202 -4.324 RESID 20 (S): HA 4.224 4.224 4.297 -0.073 RESID 20 (S): C 174.223 174.223 173.937 0.286 RESID 20 (S): CA 57.265 57.265 58.002 -0.737 RESID 20 (S): CB 63.366 63.366 62.601 0.765 RESID 20 (S): H 6.925 6.925 8.262 -1.337 RESID 21 (D): N 123.859 123.859 123.525 0.334 RESID 21 (D): HA 4.525 4.525 4.634 -0.109 RESID 21 (D): C 175.982 175.982 175.683 0.299 RESID 21 (D): CA 55.545 55.545 54.598 0.947 RESID 21 (D): CB 40.785 40.785 42.192 -1.407 RESID 21 (D): H 7.887 7.887 7.883 0.004 RESID 22 (T): N 109.042 109.042 115.826 -6.784 RESID 22 (T): HA 4.673 4.673 4.546 0.127 RESID 22 (T): C 176.690 176.690 175.950 0.740 RESID 22 (T): CA 59.642 59.642 61.886 -2.244 RESID 22 (T): CB 71.029 71.029 70.283 0.746 RESID 22 (T): H 7.887 7.887 8.273 -0.386 RESID 23 (I): N 120.060 120.060 122.423 -2.363 RESID 23 (I): C 178.601 178.601 177.883 0.718 RESID 23 (I): CA 62.172 62.172 62.467 -0.295 RESID 23 (I): CB 34.572 34.572 36.233 -1.661 RESID 23 (I): H 8.405 8.405 8.859 -0.454 RESID 24 (E): HA 3.802 3.802 3.849 -0.047 RESID 24 (E): C 179.319 179.319 178.642 0.677 RESID 24 (E): CA 60.527 60.527 60.150 0.377 RESID 24 (E): CB 27.632 27.632 29.404 -1.772 RESID 25 (N): N 122.140 122.140 117.959 4.181 RESID 25 (N): HA 4.401 4.401 4.475 -0.074 RESID 25 (N): C 177.799 177.799 178.014 -0.215 RESID 25 (N): CA 56.158 56.158 55.824 0.334 RESID 25 (N): CB 38.476 38.476 37.979 0.497 RESID 25 (N): H 7.626 7.626 7.694 -0.069 RESID 26 (V): N 122.256 122.256 120.770 1.486 RESID 26 (V): HA 3.261 3.261 3.550 -0.289 RESID 26 (V): C 177.913 177.913 178.065 -0.152 RESID 26 (V): CA 67.519 67.519 66.782 0.737 RESID 26 (V): CB 30.781 30.781 31.210 -0.429 RESID 26 (V): H 7.850 7.850 7.725 0.125 RESID 27 (R): N 117.510 117.510 118.919 -1.409 RESID 27 (R): HA 4.307 4.307 4.187 0.120 RESID 27 (R): C 179.974 179.974 178.916 1.058 RESID 27 (R): CA 59.104 59.104 59.406 -0.302 RESID 27 (R): CB 31.290 31.290 30.000 1.290 RESID 27 (R): H 8.626 8.626 8.503 0.123 RESID 28 (A): N 122.219 122.219 122.713 -0.494 RESID 28 (A): HA 4.004 4.004 3.992 0.012 RESID 28 (A): C 179.830 179.830 179.509 0.321 RESID 28 (A): CA 55.187 55.187 55.257 -0.070 RESID 28 (A): CB 17.680 17.680 18.311 -0.631 RESID 28 (A): H 7.729 7.729 8.093 -0.364 RESID 29 (R): N 118.597 118.597 118.636 -0.039 RESID 29 (R): HA 4.073 4.073 4.053 0.020 RESID 29 (R): C 179.777 179.777 179.171 0.606 RESID 29 (R): CA 58.730 58.730 59.156 -0.426 RESID 29 (R): CB 30.472 30.472 30.180 0.292 RESID 29 (R): H 7.724 7.724 7.978 -0.254 RESID 30 (I): N 120.180 120.180 121.000 -0.820 RESID 30 (I): HA 3.372 3.372 3.647 -0.275 RESID 30 (I): C 177.651 177.651 177.396 0.255 RESID 30 (I): CA 65.438 65.438 65.685 -0.247 RESID 30 (I): CB 36.969 36.969 37.607 -0.638 RESID 30 (I): H 8.083 8.083 8.144 -0.061 RESID 31 (Q): N 122.801 122.801 120.640 2.161 RESID 31 (Q): HA 3.718 3.718 4.111 -0.393 RESID 31 (Q): C 178.407 178.407 178.192 0.215 RESID 31 (Q): CA 59.638 59.638 59.025 0.613 RESID 31 (Q): CB 27.647 27.647 28.011 -0.364 RESID 31 (Q): H 8.402 8.402 8.231 0.171 RESID 32 (D): N 119.437 119.437 118.971 0.466 RESID 32 (D): HA 4.224 4.224 4.426 -0.202 RESID 32 (D): C 177.293 177.293 178.383 -1.090 RESID 32 (D): CA 57.121 57.121 56.535 0.586 RESID 32 (D): CB 41.061 41.061 40.593 0.469 RESID 32 (D): H 7.927 7.927 7.854 0.073 RESID 33 (R): N 115.830 115.830 118.821 -2.991 RESID 33 (R): HA 4.157 4.157 4.279 -0.122 RESID 33 (R): C 177.476 177.476 177.942 -0.466 RESID 33 (R): CA 57.189 57.189 58.028 -0.839 RESID 33 (R): CB 30.945 30.945 30.929 0.016 RESID 33 (R): H 7.483 7.483 7.700 -0.217 RESID 34 (E): N 114.542 114.542 115.184 -0.642 RESID 34 (E): HA 4.338 4.338 4.534 -0.196 RESID 34 (E): C 177.414 177.414 177.126 0.288 RESID 34 (E): CA 55.521 55.521 56.610 -1.089 RESID 34 (E): CB 32.594 32.594 31.231 1.363 RESID 34 (E): H 8.494 8.494 8.439 0.055 RESID 35 (G): N 109.092 109.092 107.629 1.463 RESID 35 (G): C 173.805 173.805 174.197 -0.392 RESID 35 (G): CA 46.044 46.044 45.080 0.964 RESID 35 (G): H 8.185 8.185 8.053 0.132 RESID 36 (I): N 119.935 119.935 122.598 -2.663 RESID 36 (I): C 173.237 173.237 174.079 -0.842 RESID 36 (I): CA 57.537 57.537 58.129 -0.592 RESID 36 (I): CB 40.384 40.384 38.503 1.881 RESID 36 (I): H 6.068 6.068 7.675 -1.607 RESID 38 (P): HA 3.919 3.919 4.166 -0.247 RESID 38 (P): C 177.523 177.523 178.200 -0.677 RESID 38 (P): CA 65.763 65.763 65.498 0.265 RESID 38 (P): CB 32.570 32.570 31.763 0.807 RESID 39 (D): N 113.259 113.259 116.400 -3.141 RESID 39 (D): HA 4.268 4.268 4.488 -0.220 RESID 39 (D): C 176.487 176.487 177.346 -0.859 RESID 39 (D): CA 55.361 55.361 56.589 -1.228 RESID 39 (D): CB 39.701 39.701 39.825 -0.124 RESID 39 (D): H 8.301 8.301 8.881 -0.580 RESID 40 (Q): N 116.910 116.910 116.765 0.145 RESID 40 (Q): HA 4.309 4.309 4.422 -0.113 RESID 40 (Q): C 175.138 175.138 175.592 -0.454 RESID 40 (Q): CA 55.634 55.634 55.237 0.397 RESID 40 (Q): CB 30.061 30.061 29.752 0.309 RESID 40 (Q): H 7.750 7.750 8.025 -0.275 RESID 41 (Q): N 118.112 118.112 119.277 -1.165 RESID 41 (Q): HA 4.282 4.282 4.600 -0.318 RESID 41 (Q): C 175.382 175.382 175.708 -0.326 RESID 41 (Q): CA 55.656 55.656 55.441 0.215 RESID 41 (Q): CB 31.208 31.208 30.587 0.621 RESID 41 (Q): H 7.353 7.353 7.519 -0.166 RESID 42 (R): N 123.915 123.915 123.177 0.738 RESID 42 (R): HA 4.369 4.369 4.629 -0.260 RESID 42 (R): C 173.501 173.501 174.416 -0.915 RESID 42 (R): CA 54.678 54.678 55.126 -0.448 RESID 42 (R): CB 31.434 31.434 32.535 -1.101 RESID 42 (R): H 8.710 8.710 8.684 0.026 RESID 43 (L): N 124.217 124.217 126.107 -1.890 RESID 43 (L): HA 5.170 5.170 5.415 -0.245 RESID 43 (L): C 175.293 175.293 175.725 -0.432 RESID 43 (L): CA 52.916 52.916 53.766 -0.850 RESID 43 (L): CB 45.962 45.962 44.153 1.809 RESID 43 (L): H 8.565 8.565 8.884 -0.319 RESID 44 (I): N 122.043 122.043 121.517 0.526 RESID 44 (I): HA 4.802 4.802 4.902 -0.100 RESID 44 (I): C 175.437 175.437 174.313 1.124 RESID 44 (I): CA 58.829 58.829 60.050 -1.222 RESID 44 (I): CB 40.949 40.949 41.711 -0.762 RESID 44 (I): H 9.029 9.029 9.061 -0.032 RESID 45 (F): N 124.468 124.468 126.440 -1.972 RESID 45 (F): HA 5.042 5.042 5.096 -0.054 RESID 45 (F): C 174.454 174.454 174.536 -0.082 RESID 45 (F): CA 56.217 56.217 57.266 -1.049 RESID 45 (F): CB 43.314 43.314 42.734 0.580 RESID 45 (F): H 8.749 8.749 9.124 -0.375 RESID 46 (A): N 133.393 133.393 129.664 3.729 RESID 46 (A): HA 3.557 3.557 3.724 -0.167 RESID 46 (A): C 177.125 177.125 177.385 -0.260 RESID 46 (A): CA 52.449 52.449 52.754 -0.305 RESID 46 (A): CB 16.302 16.302 16.767 -0.465 RESID 46 (A): H 8.969 8.969 8.724 0.245 RESID 47 (G): N 102.291 102.291 103.298 -1.007 RESID 47 (G): C 173.527 173.527 174.535 -1.008 RESID 47 (G): CA 45.289 45.289 44.987 0.302 RESID 47 (G): H 7.904 7.904 8.518 -0.614 RESID 48 (R): N 121.697 121.697 121.898 -0.201 RESID 48 (R): HA 4.483 4.483 4.523 -0.040 RESID 48 (R): C 174.250 174.250 175.179 -0.929 RESID 48 (R): CA 54.536 54.536 54.909 -0.373 RESID 48 (R): CB 32.334 32.334 31.527 0.806 RESID 48 (R): H 7.942 7.942 7.945 -0.003 RESID 49 (Q): N 123.423 123.423 124.633 -1.210 RESID 49 (Q): HA 4.433 4.433 4.375 0.058 RESID 49 (Q): C 175.217 175.217 175.038 0.179 RESID 49 (Q): CA 55.824 55.824 56.355 -0.531 RESID 49 (Q): CB 29.378 29.378 29.549 -0.171 RESID 49 (Q): H 8.588 8.588 8.778 -0.190 RESID 50 (L): N 124.828 124.828 129.440 -4.612 RESID 50 (L): HA 3.896 3.896 3.711 0.185 RESID 50 (L): C 176.680 176.680 176.215 0.465 RESID 50 (L): CA 54.287 54.287 54.220 0.067 RESID 50 (L): CB 41.317 41.317 41.177 0.140 RESID 50 (L): H 8.444 8.444 8.627 -0.183 RESID 51 (E): N 123.313 123.313 125.069 -1.756 RESID 51 (E): HA 4.452 4.452 4.467 -0.015 RESID 51 (E): C 174.438 174.438 177.001 -2.563 RESID 51 (E): CA 54.942 54.942 55.171 -0.229 RESID 51 (E): CB 32.217 32.217 31.722 0.495 RESID 51 (E): H 8.250 8.250 8.884 -0.634 RESID 52 (D): N 119.305 119.305 124.354 -5.049 RESID 52 (D): C 177.576 177.576 178.097 -0.521 RESID 52 (D): CA 55.439 55.439 57.783 -2.344 RESID 52 (D): CB 40.374 40.374 40.552 -0.178 RESID 52 (D): H 8.285 8.285 8.916 -0.631 RESID 53 (G): C 174.245 174.245 174.592 -0.347 RESID 53 (G): CA 44.983 44.983 45.143 -0.160 RESID 54 (R): N 118.866 118.866 119.913 -1.047 RESID 54 (R): HA 4.662 4.662 4.660 0.002 RESID 54 (R): C 175.360 175.360 176.034 -0.674 RESID 54 (R): CA 53.905 53.905 53.574 0.331 RESID 54 (R): CB 33.560 33.560 31.396 2.163 RESID 54 (R): H 7.236 7.236 7.721 -0.485 RESID 55 (T): N 109.932 109.932 111.530 -1.598 RESID 55 (T): HA 5.082 5.082 4.938 0.144 RESID 55 (T): C 176.366 176.366 176.105 0.261 RESID 55 (T): CA 59.655 59.655 60.128 -0.473 RESID 55 (T): CB 72.290 72.290 71.448 0.842 RESID 55 (T): H 8.876 8.876 9.009 -0.133 RESID 56 (L): N 118.277 118.277 121.143 -2.866 RESID 56 (L): HA 3.910 3.910 4.027 -0.117 RESID 56 (L): C 180.572 180.572 178.904 1.668 RESID 56 (L): CA 58.753 58.753 58.180 0.573 RESID 56 (L): CB 40.221 40.221 41.591 -1.370 RESID 56 (L): H 8.077 8.077 8.450 -0.373 RESID 57 (S): N 113.377 113.377 114.486 -1.109 RESID 57 (S): HA 4.103 4.103 4.181 -0.078 RESID 57 (S): C 178.080 178.080 176.989 1.091 RESID 57 (S): CA 61.041 61.041 61.227 -0.186 RESID 57 (S): CB 62.472 62.472 62.603 -0.131 RESID 57 (S): H 8.339 8.339 8.493 -0.154 RESID 58 (D): N 124.332 124.332 122.075 2.257 RESID 58 (D): HA 4.167 4.167 4.315 -0.148 RESID 58 (D): C 177.173 177.173 176.430 0.743 RESID 58 (D): CA 57.445 57.445 56.775 0.670 RESID 58 (D): CB 40.287 40.287 40.327 -0.040 RESID 58 (D): H 7.789 7.789 7.859 -0.070 RESID 59 (Y): N 115.807 115.807 115.380 0.427 RESID 59 (Y): HA 4.455 4.455 4.582 -0.127 RESID 59 (Y): C 174.445 174.445 175.061 -0.616 RESID 59 (Y): CA 58.351 58.351 57.422 0.930 RESID 59 (Y): CB 39.887 39.887 37.831 2.056 RESID 59 (Y): H 7.183 7.183 7.293 -0.110 RESID 60 (N): N 115.490 115.490 115.609 -0.119 RESID 60 (N): HA 4.216 4.216 4.354 -0.138 RESID 60 (N): C 173.986 173.986 174.234 -0.248 RESID 60 (N): CA 54.193 54.193 54.691 -0.497 RESID 60 (N): CB 37.215 37.215 36.500 0.715 RESID 60 (N): H 8.041 8.041 7.941 0.100 RESID 61 (I): N 118.811 118.811 119.942 -1.131 RESID 61 (I): HA 3.159 3.159 3.606 -0.447 RESID 61 (I): C 174.202 174.202 174.982 -0.780 RESID 61 (I): CA 62.449 62.449 61.584 0.865 RESID 61 (I): CB 36.592 36.592 37.531 -0.939 RESID 61 (I): H 7.016 7.016 8.089 -1.073 RESID 62 (Q): N 124.972 124.972 126.076 -1.104 RESID 62 (Q): HA 4.381 4.381 4.649 -0.268 RESID 62 (Q): C 175.245 175.245 175.135 0.110 RESID 62 (Q): CA 53.510 53.510 53.156 0.354 RESID 62 (Q): CB 31.806 31.806 31.622 0.183 RESID 62 (Q): H 7.486 7.486 8.289 -0.803 RESID 63 (R): N 120.380 120.380 119.887 0.493 RESID 63 (R): HA 3.827 3.827 4.245 -0.418 RESID 63 (R): C 175.804 175.804 177.605 -1.801 RESID 63 (R): CA 57.696 57.696 57.858 -0.162 RESID 63 (R): CB 30.032 30.032 30.654 -0.622 RESID 63 (R): H 8.331 8.331 8.472 -0.141 RESID 64 (E): N 115.308 115.308 123.515 -8.207 RESID 64 (E): HA 3.177 3.177 4.283 -1.106 RESID 64 (E): C 175.039 175.039 175.167 -0.128 RESID 64 (E): CA 58.743 58.743 57.641 1.102 RESID 64 (E): CB 25.967 25.967 28.077 -2.110 RESID 64 (E): H 9.208 9.208 9.016 0.192 RESID 65 (S): N 115.356 115.356 114.164 1.192 RESID 65 (S): HA 4.481 4.481 4.888 -0.407 RESID 65 (S): C 171.932 171.932 173.635 -1.703 RESID 65 (S): CA 61.046 61.046 58.013 3.033 RESID 65 (S): CB 64.853 64.853 65.718 -0.865 RESID 65 (S): H 7.687 7.687 7.864 -0.177 RESID 66 (T): N 117.478 117.478 120.882 -3.404 RESID 66 (T): HA 5.113 5.113 5.082 0.031 RESID 66 (T): C 173.387 173.387 173.827 -0.440 RESID 66 (T): CA 62.424 62.424 61.794 0.630 RESID 66 (T): CB 70.200 70.200 69.812 0.388 RESID 66 (T): H 8.593 8.593 8.704 -0.111 RESID 67 (L): N 127.755 127.755 128.218 -0.463 RESID 67 (L): HA 4.932 4.932 4.672 0.260 RESID 67 (L): C 175.084 175.084 175.605 -0.521 RESID 67 (L): CA 53.671 53.671 54.064 -0.393 RESID 67 (L): CB 44.098 44.098 43.718 0.380 RESID 67 (L): H 9.288 9.288 9.170 0.118 RESID 68 (H): N 119.986 119.986 120.096 -0.110 RESID 68 (H): HA 4.915 4.915 4.871 0.044 RESID 68 (H): C 174.005 174.005 173.805 0.200 RESID 68 (H): CA 56.008 56.008 55.249 0.759 RESID 68 (H): CB 32.658 32.658 31.062 1.595 RESID 68 (H): H 9.097 9.097 9.110 -0.013 RESID 69 (L): N 123.932 123.932 128.299 -4.367 RESID 69 (L): HA 5.033 5.033 5.166 -0.133 RESID 69 (L): C 175.250 175.250 175.052 0.198 RESID 69 (L): CA 53.927 53.927 53.487 0.440 RESID 69 (L): CB 43.657 43.657 43.816 -0.160 RESID 69 (L): H 8.031 8.031 8.703 -0.672 RESID 70 (V): N 123.453 123.453 122.116 1.337 RESID 70 (V): HA 4.307 4.307 4.623 -0.316 RESID 70 (V): C 174.236 174.236 173.897 0.339 RESID 70 (V): CA 60.034 60.034 59.249 0.785 RESID 70 (V): CB 35.108 35.108 35.700 -0.592 RESID 70 (V): H 8.940 8.940 9.048 -0.108 RESID 71 (L): N 123.241 123.241 122.073 1.168 RESID 71 (L): HA 4.601 4.601 4.543 0.058 RESID 71 (L): C 177.607 177.607 176.421 1.186 RESID 71 (L): CA 54.763 54.763 54.139 0.624 RESID 71 (L): CB 42.471 42.471 42.727 -0.256 RESID 71 (L): H 8.155 8.155 8.236 -0.081 RESID 72 (R): N 123.839 123.839 127.446 -3.607 RESID 72 (R): HA 4.076 4.076 4.221 -0.145 RESID 72 (R): C 175.163 175.163 175.396 -0.233 RESID 72 (R): CA 55.909 55.909 56.443 -0.534 RESID 72 (R): CB 31.149 31.149 30.869 0.280 RESID 72 (R): H 8.365 8.365 8.412 -0.047 RESID 73 (L): N 124.497 124.497 125.468 -0.971 RESID 73 (L): HA 4.249 4.249 4.378 -0.129 RESID 73 (L): C 177.192 177.192 177.654 -0.462 RESID 73 (L): CA 54.640 54.640 54.275 0.365 RESID 73 (L): CB 42.352 42.352 42.704 -0.352 RESID 73 (L): H 8.219 8.219 8.383 -0.164 RESID 74 (R): N 122.174 122.174 124.446 -2.272 RESID 74 (R): HA 4.134 4.134 4.103 0.031 RESID 74 (R): C 176.717 176.717 177.213 -0.496 RESID 74 (R): CA 56.554 56.554 57.554 -1.000 RESID 74 (R): CB 30.421 30.421 30.057 0.364 RESID 74 (R): H 8.334 8.334 8.743 -0.409 RESID 75 (G): N 111.081 111.081 113.989 -2.908 RESID 75 (G): C 173.443 173.443 175.166 -1.723 RESID 75 (G): CA 45.126 45.126 44.494 0.632 RESID 75 (G): H 8.367 8.367 8.831 -0.464 N HA C CA CB H RESID 3 (I): -3.291 -0.475 -1.070 0.219 0.110 -0.315 RESID 4 (F): -1.623 0.278 0.404 -1.161 -0.841 -0.353 RESID 5 (V): -2.856 0.165 -0.578 -0.802 1.067 -0.048 RESID 6 (R): -0.931 0.105 0.663 -0.997 -0.638 -0.300 RESID 7 (T): -0.754 -0.145 0.118 1.357 -1.065 0.055 RESID 8 (L): -0.275 -0.159 0.897 0.234 0.319 0.130 RESID 9 (T): -4.110 0.162 -0.746 -0.835 -0.143 -0.150 RESID 10 (G): -1.728 ----- -0.472 0.048 ----- -0.128 RESID 11 (R): 0.782 -0.193 0.621 -0.087 -0.309 -0.489 RESID 12 (T): 3.813 -0.046 0.068 0.112 -0.093 0.258 RESID 13 (I): -4.127 0.140 -0.295 -1.086 1.890 0.045 RESID 14 (T): -5.070 0.190 -0.013 -0.724 0.701 -0.211 RESID 15 (L): -1.259 -0.209 -1.032 -0.346 1.419 0.139 RESID 16 (E): -2.476 0.405 0.525 -0.985 -0.700 -0.527 RESID 17 (V): -2.395 0.041 -0.385 -0.900 0.757 0.148 RESID 18 (E): 0.442 ----- 1.231 -0.787 -0.776 -0.044 RESID 19 (P): ----- -0.231 -1.759 -0.252 -0.368 ----- RESID 20 (S): -4.324 -0.073 0.286 -0.737 0.765 -1.337 RESID 21 (D): 0.334 -0.109 0.299 0.947 -1.407 0.004 RESID 22 (T): -6.784 0.127 0.740 -2.244 0.746 -0.386 RESID 23 (I): -2.363 ----- 0.718 -0.295 -1.661 -0.454 RESID 24 (E): ----- -0.047 0.677 0.377 -1.772 ----- RESID 25 (N): 4.181 -0.074 -0.215 0.334 0.497 -0.069 RESID 26 (V): 1.486 -0.289 -0.152 0.737 -0.429 0.125 RESID 27 (R): -1.409 0.120 1.058 -0.302 1.290 0.123 RESID 28 (A): -0.494 0.012 0.321 -0.070 -0.631 -0.364 RESID 29 (R): -0.039 0.020 0.606 -0.426 0.292 -0.254 RESID 30 (I): -0.820 -0.275 0.255 -0.247 -0.638 -0.061 RESID 31 (Q): 2.161 -0.393 0.215 0.613 -0.364 0.171 RESID 32 (D): 0.466 -0.202 -1.090 0.586 0.469 0.073 RESID 33 (R): -2.991 -0.122 -0.466 -0.839 0.016 -0.217 RESID 34 (E): -0.642 -0.196 0.288 -1.089 1.363 0.055 RESID 35 (G): 1.463 ----- -0.392 0.964 ----- 0.132 RESID 36 (I): -2.663 ----- -0.842 -0.592 1.881 -1.607 RESID 38 (P): ----- -0.247 -0.677 0.265 0.807 ----- RESID 39 (D): -3.141 -0.220 -0.859 -1.228 -0.124 -0.580 RESID 40 (Q): 0.145 -0.113 -0.454 0.397 0.309 -0.275 RESID 41 (Q): -1.165 -0.318 -0.326 0.215 0.621 -0.166 RESID 42 (R): 0.738 -0.260 -0.915 -0.448 -1.101 0.026 RESID 43 (L): -1.890 -0.245 -0.432 -0.850 1.809 -0.319 RESID 44 (I): 0.526 -0.100 1.124 -1.222 -0.762 -0.032 RESID 45 (F): -1.972 -0.054 -0.082 -1.049 0.580 -0.375 RESID 46 (A): 3.729 -0.167 -0.260 -0.305 -0.465 0.245 RESID 47 (G): -1.007 ----- -1.008 0.302 ----- -0.614 RESID 48 (R): -0.201 -0.040 -0.929 -0.373 0.806 -0.003 RESID 49 (Q): -1.210 0.058 0.179 -0.531 -0.171 -0.190 RESID 50 (L): -4.612 0.185 0.465 0.067 0.140 -0.183 RESID 51 (E): -1.756 -0.015 -2.563 -0.229 0.495 -0.634 RESID 52 (D): -5.049 ----- -0.521 -2.344 -0.178 -0.631 RESID 53 (G): ----- ----- -0.347 -0.160 ----- ----- RESID 54 (R): -1.047 0.002 -0.674 0.331 2.163 -0.485 RESID 55 (T): -1.598 0.144 0.261 -0.473 0.842 -0.133 RESID 56 (L): -2.866 -0.117 1.668 0.573 -1.370 -0.373 RESID 57 (S): -1.109 -0.078 1.091 -0.186 -0.131 -0.154 RESID 58 (D): 2.257 -0.148 0.743 0.670 -0.040 -0.070 RESID 59 (Y): 0.427 -0.127 -0.616 0.930 2.056 -0.110 RESID 60 (N): -0.119 -0.138 -0.248 -0.497 0.715 0.100 RESID 61 (I): -1.131 -0.447 -0.780 0.865 -0.939 -1.073 RESID 62 (Q): -1.104 -0.268 0.110 0.354 0.183 -0.803 RESID 63 (R): 0.493 -0.418 -1.801 -0.162 -0.622 -0.141 RESID 64 (E): -8.207 -1.106 -0.128 1.102 -2.110 0.192 RESID 65 (S): 1.192 -0.407 -1.703 3.033 -0.865 -0.177 RESID 66 (T): -3.404 0.031 -0.440 0.630 0.388 -0.111 RESID 67 (L): -0.463 0.260 -0.521 -0.393 0.380 0.118 RESID 68 (H): -0.110 0.044 0.200 0.759 1.595 -0.013 RESID 69 (L): -4.367 -0.133 0.198 0.440 -0.160 -0.672 RESID 70 (V): 1.337 -0.316 0.339 0.785 -0.592 -0.108 RESID 71 (L): 1.168 0.058 1.186 0.624 -0.256 -0.081 RESID 72 (R): -3.607 -0.145 -0.233 -0.534 0.280 -0.047 RESID 73 (L): -0.971 -0.129 -0.462 0.365 -0.352 -0.164 RESID 74 (R): -2.272 0.031 -0.496 -1.000 0.364 -0.409 RESID 75 (G): -2.908 ----- -1.723 0.632 ----- -0.464 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 69 Average Difference: 1.267 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 74 Average Difference: 0.066 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 73 Average Difference: 0.142 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 73 Average Difference: 0.106 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 68 Average Difference: -0.083 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 69 Average Difference: 0.211 +/- 0.350 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 117.946 5.689 RESID 2 (Q): HA 4.945 4.945 5.395 -0.450 RESID 2 (Q): C 175.532 175.532 175.066 0.466 RESID 2 (Q): CA 55.409 55.409 54.372 1.037 RESID 2 (Q): CB 30.178 30.178 32.550 -2.372 RESID 2 (Q): H 8.758 8.758 8.289 0.469 RESID 3 (I): N 115.778 115.778 115.277 0.501 RESID 3 (I): HA 4.063 4.063 4.609 -0.546 RESID 3 (I): C 172.370 172.370 173.561 -1.191 RESID 3 (I): CA 59.419 59.419 59.308 0.111 RESID 3 (I): CB 41.887 41.887 41.889 -0.002 RESID 3 (I): H 8.332 8.332 8.831 -0.499 RESID 4 (F): N 118.678 118.678 120.729 -2.051 RESID 4 (F): HA 5.520 5.520 5.029 0.491 RESID 4 (F): C 175.137 175.137 175.017 0.120 RESID 4 (F): CA 54.970 54.970 56.344 -1.374 RESID 4 (F): CB 41.073 41.073 40.891 0.183 RESID 4 (F): H 8.530 8.530 8.920 -0.390 RESID 5 (V): N 120.916 120.916 125.052 -4.136 RESID 5 (V): HA 4.687 4.687 4.300 0.387 RESID 5 (V): C 174.525 174.525 174.830 -0.305 RESID 5 (V): CA 60.407 60.407 61.894 -1.487 RESID 5 (V): CB 33.966 33.966 32.437 1.529 RESID 5 (V): H 9.109 9.109 9.125 -0.016 RESID 6 (R): N 128.471 128.471 130.102 -1.631 RESID 6 (R): HA 4.951 4.951 5.301 -0.350 RESID 6 (R): C 176.473 176.473 176.090 0.383 RESID 6 (R): CA 54.545 54.545 54.773 -0.228 RESID 6 (R): CB 31.226 31.226 32.386 -1.160 RESID 6 (R): H 8.931 8.931 9.185 -0.254 RESID 7 (T): N 117.140 117.140 119.014 -1.874 RESID 7 (T): HA 4.648 4.648 4.990 -0.342 RESID 7 (T): C 176.629 176.629 176.109 0.520 RESID 7 (T): CA 60.971 60.971 60.336 0.635 RESID 7 (T): CB 70.259 70.259 71.346 -1.087 RESID 7 (T): H 8.670 8.670 8.866 -0.196 RESID 8 (L): N 120.643 120.643 123.991 -3.348 RESID 8 (L): HA 4.118 4.118 4.181 -0.063 RESID 8 (L): C 178.830 178.830 177.711 1.119 RESID 8 (L): CA 57.619 57.619 57.685 -0.066 RESID 8 (L): CB 41.881 41.881 42.014 -0.133 RESID 8 (L): H 9.002 9.002 8.878 0.124 RESID 9 (T): N 105.578 105.578 106.300 -0.722 RESID 9 (T): HA 4.429 4.429 4.297 0.132 RESID 9 (T): C 175.393 175.393 175.742 -0.349 RESID 9 (T): CA 61.346 61.346 61.833 -0.487 RESID 9 (T): CB 69.219 69.219 68.999 0.220 RESID 9 (T): H 7.500 7.500 7.866 -0.366 RESID 10 (G): N 109.475 109.475 111.040 -1.565 RESID 10 (G): C 173.877 173.877 174.412 -0.535 RESID 10 (G): CA 45.130 45.130 45.218 -0.088 RESID 10 (G): H 7.781 7.781 7.968 -0.187 RESID 11 (R): N 120.940 120.940 120.303 0.637 RESID 11 (R): HA 4.244 4.244 4.526 -0.282 RESID 11 (R): C 175.467 175.467 175.100 0.367 RESID 11 (R): CA 56.011 56.011 55.465 0.546 RESID 11 (R): CB 30.820 30.820 31.794 -0.974 RESID 11 (R): H 7.098 7.098 8.179 -1.081 RESID 12 (T): N 120.414 120.414 118.228 2.186 RESID 12 (T): HA 5.051 5.051 5.022 0.029 RESID 12 (T): C 174.290 174.290 173.949 0.341 RESID 12 (T): CA 62.090 62.090 61.946 0.144 RESID 12 (T): CB 70.059 70.059 69.617 0.442 RESID 12 (T): H 8.600 8.600 8.481 0.119 RESID 13 (I): N 125.441 125.441 130.169 -4.728 RESID 13 (I): HA 4.445 4.445 4.385 0.060 RESID 13 (I): C 174.782 174.782 175.112 -0.330 RESID 13 (I): CA 59.820 59.820 59.282 0.538 RESID 13 (I): CB 40.712 40.712 37.681 3.031 RESID 13 (I): H 9.204 9.204 9.170 0.034 RESID 14 (T): N 120.088 120.088 124.654 -4.566 RESID 14 (T): HA 4.894 4.894 4.647 0.247 RESID 14 (T): C 173.625 173.625 173.782 -0.157 RESID 14 (T): CA 61.686 61.686 62.376 -0.690 RESID 14 (T): CB 69.707 69.707 69.371 0.336 RESID 14 (T): H 8.568 8.568 8.582 -0.014 RESID 15 (L): N 125.924 125.924 127.735 -1.811 RESID 15 (L): HA 4.528 4.528 4.639 -0.111 RESID 15 (L): C 174.050 174.050 175.306 -1.256 RESID 15 (L): CA 53.150 53.150 53.388 -0.238 RESID 15 (L): CB 46.445 46.445 45.499 0.946 RESID 15 (L): H 8.682 8.682 8.706 -0.024 RESID 16 (E): N 123.280 123.280 124.784 -1.504 RESID 16 (E): HA 4.722 4.722 4.559 0.163 RESID 16 (E): C 175.933 175.933 175.468 0.465 RESID 16 (E): CA 54.968 54.968 56.005 -1.037 RESID 16 (E): CB 29.344 29.344 30.311 -0.968 RESID 16 (E): H 8.091 8.091 8.573 -0.482 RESID 17 (V): N 118.847 118.847 120.901 -2.054 RESID 17 (V): HA 4.599 4.599 4.749 -0.150 RESID 17 (V): C 174.040 174.040 174.529 -0.489 RESID 17 (V): CA 58.568 58.568 59.608 -1.040 RESID 17 (V): CB 35.917 35.917 36.103 -0.186 RESID 17 (V): H 8.834 8.834 8.770 0.064 RESID 18 (E): N 119.485 119.485 118.942 0.543 RESID 18 (E): C 176.152 176.152 174.886 1.266 RESID 18 (E): CA 52.757 52.757 52.946 -0.189 RESID 18 (E): CB 30.527 30.527 31.442 -0.915 RESID 18 (E): H 8.506 8.506 8.634 -0.128 RESID 19 (P): HA 3.961 3.961 4.216 -0.255 RESID 19 (P): C 175.090 175.090 177.021 -1.931 RESID 19 (P): CA 65.194 65.194 65.421 -0.227 RESID 19 (P): CB 31.706 31.706 32.033 -0.327 RESID 20 (S): N 103.878 103.878 107.390 -3.512 RESID 20 (S): HA 4.224 4.224 4.346 -0.122 RESID 20 (S): C 174.223 174.223 173.792 0.431 RESID 20 (S): CA 57.265 57.265 57.668 -0.403 RESID 20 (S): CB 63.366 63.366 63.008 0.358 RESID 20 (S): H 6.925 6.925 8.227 -1.302 RESID 21 (D): N 123.859 123.859 124.565 -0.706 RESID 21 (D): HA 4.525 4.525 4.748 -0.223 RESID 21 (D): C 175.982 175.982 176.120 -0.138 RESID 21 (D): CA 55.545 55.545 54.774 0.771 RESID 21 (D): CB 40.785 40.785 41.701 -0.916 RESID 21 (D): H 7.887 7.887 7.947 -0.060 RESID 22 (T): N 109.042 109.042 113.348 -4.306 RESID 22 (T): HA 4.673 4.673 4.630 0.043 RESID 22 (T): C 176.690 176.690 176.243 0.447 RESID 22 (T): CA 59.642 59.642 61.910 -2.268 RESID 22 (T): CB 71.029 71.029 70.578 0.451 RESID 22 (T): H 7.887 7.887 8.335 -0.448 RESID 23 (I): N 120.060 120.060 122.351 -2.291 RESID 23 (I): C 178.601 178.601 177.908 0.693 RESID 23 (I): CA 62.172 62.172 62.694 -0.522 RESID 23 (I): CB 34.572 34.572 36.253 -1.681 RESID 23 (I): H 8.405 8.405 8.556 -0.151 RESID 24 (E): HA 3.802 3.802 3.957 -0.155 RESID 24 (E): C 179.319 179.319 178.619 0.700 RESID 24 (E): CA 60.527 60.527 60.044 0.483 RESID 24 (E): CB 27.632 27.632 29.387 -1.755 RESID 25 (N): N 122.140 122.140 118.180 3.960 RESID 25 (N): HA 4.401 4.401 4.468 -0.067 RESID 25 (N): C 177.799 177.799 178.052 -0.253 RESID 25 (N): CA 56.158 56.158 55.936 0.222 RESID 25 (N): CB 38.476 38.476 38.181 0.295 RESID 25 (N): H 7.626 7.626 7.905 -0.279 RESID 26 (V): N 122.256 122.256 121.198 1.058 RESID 26 (V): HA 3.261 3.261 3.499 -0.238 RESID 26 (V): C 177.913 177.913 177.544 0.369 RESID 26 (V): CA 67.519 67.519 67.127 0.392 RESID 26 (V): CB 30.781 30.781 31.604 -0.823 RESID 26 (V): H 7.850 7.850 7.992 -0.142 RESID 27 (R): N 117.510 117.510 119.460 -1.950 RESID 27 (R): HA 4.307 4.307 4.103 0.204 RESID 27 (R): C 179.974 179.974 178.837 1.137 RESID 27 (R): CA 59.104 59.104 59.692 -0.588 RESID 27 (R): CB 31.290 31.290 29.909 1.381 RESID 27 (R): H 8.626 8.626 8.332 0.294 RESID 28 (A): N 122.219 122.219 122.123 0.096 RESID 28 (A): HA 4.004 4.004 4.125 -0.121 RESID 28 (A): C 179.830 179.830 179.735 0.095 RESID 28 (A): CA 55.187 55.187 54.843 0.344 RESID 28 (A): CB 17.680 17.680 18.423 -0.743 RESID 28 (A): H 7.729 7.729 8.043 -0.314 RESID 29 (R): N 118.597 118.597 118.534 0.063 RESID 29 (R): HA 4.073 4.073 4.204 -0.131 RESID 29 (R): C 179.777 179.777 179.291 0.486 RESID 29 (R): CA 58.730 58.730 59.128 -0.398 RESID 29 (R): CB 30.472 30.472 30.158 0.314 RESID 29 (R): H 7.724 7.724 7.996 -0.272 RESID 30 (I): N 120.180 120.180 120.617 -0.437 RESID 30 (I): HA 3.372 3.372 3.642 -0.270 RESID 30 (I): C 177.651 177.651 177.489 0.162 RESID 30 (I): CA 65.438 65.438 65.044 0.394 RESID 30 (I): CB 36.969 36.969 37.793 -0.824 RESID 30 (I): H 8.083 8.083 8.175 -0.092 RESID 31 (Q): N 122.801 122.801 120.467 2.334 RESID 31 (Q): HA 3.718 3.718 3.879 -0.161 RESID 31 (Q): C 178.407 178.407 178.691 -0.284 RESID 31 (Q): CA 59.638 59.638 59.288 0.350 RESID 31 (Q): CB 27.647 27.647 28.402 -0.756 RESID 31 (Q): H 8.402 8.402 8.450 -0.048 RESID 32 (D): N 119.437 119.437 119.505 -0.068 RESID 32 (D): HA 4.224 4.224 4.381 -0.157 RESID 32 (D): C 177.293 177.293 177.810 -0.517 RESID 32 (D): CA 57.121 57.121 56.748 0.373 RESID 32 (D): CB 41.061 41.061 40.446 0.615 RESID 32 (D): H 7.927 7.927 8.197 -0.270 RESID 33 (R): N 115.830 115.830 117.973 -2.143 RESID 33 (R): HA 4.157 4.157 4.475 -0.318 RESID 33 (R): C 177.476 177.476 177.895 -0.419 RESID 33 (R): CA 57.189 57.189 56.836 0.353 RESID 33 (R): CB 30.945 30.945 31.502 -0.557 RESID 33 (R): H 7.483 7.483 7.765 -0.282 RESID 34 (E): N 114.542 114.542 115.817 -1.275 RESID 34 (E): HA 4.338 4.338 4.378 -0.040 RESID 34 (E): C 177.414 177.414 177.436 -0.022 RESID 34 (E): CA 55.521 55.521 56.877 -1.356 RESID 34 (E): CB 32.594 32.594 31.061 1.533 RESID 34 (E): H 8.494 8.494 8.384 0.110 RESID 35 (G): N 109.092 109.092 107.842 1.250 RESID 35 (G): C 173.805 173.805 174.187 -0.382 RESID 35 (G): CA 46.044 46.044 45.290 0.754 RESID 35 (G): H 8.185 8.185 8.053 0.132 RESID 36 (I): N 119.935 119.935 121.447 -1.512 RESID 36 (I): C 173.237 173.237 173.890 -0.653 RESID 36 (I): CA 57.537 57.537 57.827 -0.290 RESID 36 (I): CB 40.384 40.384 38.941 1.443 RESID 36 (I): H 6.068 6.068 7.590 -1.522 RESID 38 (P): HA 3.919 3.919 4.156 -0.237 RESID 38 (P): C 177.523 177.523 178.268 -0.745 RESID 38 (P): CA 65.763 65.763 65.510 0.253 RESID 38 (P): CB 32.570 32.570 31.742 0.828 RESID 39 (D): N 113.259 113.259 116.138 -2.879 RESID 39 (D): HA 4.268 4.268 4.445 -0.177 RESID 39 (D): C 176.487 176.487 177.827 -1.340 RESID 39 (D): CA 55.361 55.361 56.704 -1.343 RESID 39 (D): CB 39.701 39.701 39.821 -0.120 RESID 39 (D): H 8.301 8.301 8.915 -0.614 RESID 40 (Q): N 116.910 116.910 117.064 -0.154 RESID 40 (Q): HA 4.309 4.309 4.496 -0.187 RESID 40 (Q): C 175.138 175.138 175.360 -0.222 RESID 40 (Q): CA 55.634 55.634 55.491 0.143 RESID 40 (Q): CB 30.061 30.061 30.072 -0.011 RESID 40 (Q): H 7.750 7.750 8.017 -0.267 RESID 41 (Q): N 118.112 118.112 119.391 -1.279 RESID 41 (Q): HA 4.282 4.282 4.544 -0.262 RESID 41 (Q): C 175.382 175.382 175.698 -0.316 RESID 41 (Q): CA 55.656 55.656 55.924 -0.268 RESID 41 (Q): CB 31.208 31.208 30.371 0.837 RESID 41 (Q): H 7.353 7.353 7.583 -0.230 RESID 42 (R): N 123.915 123.915 123.492 0.423 RESID 42 (R): HA 4.369 4.369 4.726 -0.357 RESID 42 (R): C 173.501 173.501 174.160 -0.659 RESID 42 (R): CA 54.678 54.678 54.303 0.375 RESID 42 (R): CB 31.434 31.434 32.543 -1.109 RESID 42 (R): H 8.710 8.710 8.607 0.103 RESID 43 (L): N 124.217 124.217 126.112 -1.895 RESID 43 (L): HA 5.170 5.170 5.437 -0.267 RESID 43 (L): C 175.293 175.293 175.819 -0.526 RESID 43 (L): CA 52.916 52.916 53.827 -0.911 RESID 43 (L): CB 45.962 45.962 44.089 1.873 RESID 43 (L): H 8.565 8.565 8.905 -0.340 RESID 44 (I): N 122.043 122.043 121.940 0.103 RESID 44 (I): HA 4.802 4.802 4.942 -0.140 RESID 44 (I): C 175.437 175.437 174.411 1.026 RESID 44 (I): CA 58.829 58.829 60.088 -1.259 RESID 44 (I): CB 40.949 40.949 41.326 -0.377 RESID 44 (I): H 9.029 9.029 9.075 -0.046 RESID 45 (F): N 124.468 124.468 127.299 -2.831 RESID 45 (F): HA 5.042 5.042 5.113 -0.071 RESID 45 (F): C 174.454 174.454 174.891 -0.437 RESID 45 (F): CA 56.217 56.217 56.607 -0.390 RESID 45 (F): CB 43.314 43.314 42.534 0.780 RESID 45 (F): H 8.749 8.749 9.150 -0.401 RESID 46 (A): N 133.393 133.393 130.313 3.080 RESID 46 (A): HA 3.557 3.557 3.748 -0.191 RESID 46 (A): C 177.125 177.125 176.725 0.400 RESID 46 (A): CA 52.449 52.449 52.558 -0.109 RESID 46 (A): CB 16.302 16.302 17.099 -0.797 RESID 46 (A): H 8.969 8.969 8.820 0.149 RESID 47 (G): N 102.291 102.291 103.294 -1.003 RESID 47 (G): C 173.527 173.527 174.406 -0.879 RESID 47 (G): CA 45.289 45.289 44.994 0.295 RESID 47 (G): H 7.904 7.904 8.593 -0.689 RESID 48 (R): N 121.697 121.697 121.059 0.638 RESID 48 (R): HA 4.483 4.483 4.562 -0.079 RESID 48 (R): C 174.250 174.250 175.034 -0.784 RESID 48 (R): CA 54.536 54.536 54.823 -0.287 RESID 48 (R): CB 32.334 32.334 31.954 0.380 RESID 48 (R): H 7.942 7.942 7.823 0.119 RESID 49 (Q): N 123.423 123.423 124.190 -0.767 RESID 49 (Q): HA 4.433 4.433 4.532 -0.099 RESID 49 (Q): C 175.217 175.217 175.484 -0.267 RESID 49 (Q): CA 55.824 55.824 56.207 -0.383 RESID 49 (Q): CB 29.378 29.378 29.011 0.367 RESID 49 (Q): H 8.588 8.588 8.628 -0.040 RESID 50 (L): N 124.828 124.828 130.155 -5.327 RESID 50 (L): HA 3.896 3.896 3.958 -0.062 RESID 50 (L): C 176.680 176.680 176.001 0.679 RESID 50 (L): CA 54.287 54.287 54.230 0.057 RESID 50 (L): CB 41.317 41.317 42.112 -0.795 RESID 50 (L): H 8.444 8.444 8.811 -0.367 RESID 51 (E): N 123.313 123.313 122.245 1.068 RESID 51 (E): HA 4.452 4.452 4.585 -0.133 RESID 51 (E): C 174.438 174.438 175.245 -0.807 RESID 51 (E): CA 54.942 54.942 54.901 0.041 RESID 51 (E): CB 32.217 32.217 32.977 -0.760 RESID 51 (E): H 8.250 8.250 8.502 -0.252 RESID 52 (D): N 119.305 119.305 121.619 -2.314 RESID 52 (D): C 177.576 177.576 177.557 0.019 RESID 52 (D): CA 55.439 55.439 55.615 -0.176 RESID 52 (D): CB 40.374 40.374 41.041 -0.667 RESID 52 (D): H 8.285 8.285 8.554 -0.269 RESID 53 (G): C 174.245 174.245 174.003 0.242 RESID 53 (G): CA 44.983 44.983 44.977 0.007 RESID 54 (R): N 118.866 118.866 119.580 -0.714 RESID 54 (R): HA 4.662 4.662 4.751 -0.089 RESID 54 (R): C 175.360 175.360 174.823 0.537 RESID 54 (R): CA 53.905 53.905 54.512 -0.607 RESID 54 (R): CB 33.560 33.560 33.510 0.050 RESID 54 (R): H 7.236 7.236 7.593 -0.357 RESID 55 (T): N 109.932 109.932 111.499 -1.567 RESID 55 (T): HA 5.082 5.082 5.134 -0.052 RESID 55 (T): C 176.366 176.366 176.686 -0.320 RESID 55 (T): CA 59.655 59.655 59.504 0.151 RESID 55 (T): CB 72.290 72.290 71.685 0.605 RESID 55 (T): H 8.876 8.876 8.999 -0.123 RESID 56 (L): N 118.277 118.277 121.519 -3.242 RESID 56 (L): HA 3.910 3.910 3.965 -0.055 RESID 56 (L): C 180.572 180.572 178.868 1.704 RESID 56 (L): CA 58.753 58.753 58.367 0.385 RESID 56 (L): CB 40.221 40.221 41.410 -1.189 RESID 56 (L): H 8.077 8.077 8.905 -0.828 RESID 57 (S): N 113.377 113.377 113.845 -0.468 RESID 57 (S): HA 4.103 4.103 4.197 -0.094 RESID 57 (S): C 178.080 178.080 176.941 1.139 RESID 57 (S): CA 61.041 61.041 61.442 -0.401 RESID 57 (S): CB 62.472 62.472 62.646 -0.174 RESID 57 (S): H 8.339 8.339 8.554 -0.215 RESID 58 (D): N 124.332 124.332 121.693 2.639 RESID 58 (D): HA 4.167 4.167 4.508 -0.341 RESID 58 (D): C 177.173 177.173 176.557 0.616 RESID 58 (D): CA 57.445 57.445 56.188 1.257 RESID 58 (D): CB 40.287 40.287 40.608 -0.321 RESID 58 (D): H 7.789 7.789 8.028 -0.239 RESID 59 (Y): N 115.807 115.807 116.181 -0.374 RESID 59 (Y): HA 4.455 4.455 4.657 -0.202 RESID 59 (Y): C 174.445 174.445 174.560 -0.115 RESID 59 (Y): CA 58.351 58.351 57.703 0.648 RESID 59 (Y): CB 39.887 39.887 38.341 1.546 RESID 59 (Y): H 7.183 7.183 7.355 -0.172 RESID 60 (N): N 115.490 115.490 115.317 0.173 RESID 60 (N): HA 4.216 4.216 4.360 -0.144 RESID 60 (N): C 173.986 173.986 174.264 -0.278 RESID 60 (N): CA 54.193 54.193 54.711 -0.518 RESID 60 (N): CB 37.215 37.215 36.553 0.662 RESID 60 (N): H 8.041 8.041 7.783 0.258 RESID 61 (I): N 118.811 118.811 119.962 -1.151 RESID 61 (I): HA 3.159 3.159 3.645 -0.486 RESID 61 (I): C 174.202 174.202 174.905 -0.703 RESID 61 (I): CA 62.449 62.449 61.552 0.897 RESID 61 (I): CB 36.592 36.592 37.794 -1.202 RESID 61 (I): H 7.016 7.016 8.213 -1.197 RESID 62 (Q): N 124.972 124.972 125.684 -0.712 RESID 62 (Q): HA 4.381 4.381 4.694 -0.313 RESID 62 (Q): C 175.245 175.245 175.252 -0.007 RESID 62 (Q): CA 53.510 53.510 53.294 0.216 RESID 62 (Q): CB 31.806 31.806 31.718 0.088 RESID 62 (Q): H 7.486 7.486 8.267 -0.781 RESID 63 (R): N 120.380 120.380 120.172 0.208 RESID 63 (R): HA 3.827 3.827 4.110 -0.283 RESID 63 (R): C 175.804 175.804 177.010 -1.206 RESID 63 (R): CA 57.696 57.696 58.109 -0.413 RESID 63 (R): CB 30.032 30.032 30.504 -0.472 RESID 63 (R): H 8.331 8.331 8.467 -0.136 RESID 64 (E): N 115.308 115.308 121.983 -6.675 RESID 64 (E): HA 3.177 3.177 4.329 -1.152 RESID 64 (E): C 175.039 175.039 175.259 -0.220 RESID 64 (E): CA 58.743 58.743 57.978 0.765 RESID 64 (E): CB 25.967 25.967 28.420 -2.453 RESID 64 (E): H 9.208 9.208 9.019 0.189 RESID 65 (S): N 115.356 115.356 114.081 1.275 RESID 65 (S): HA 4.481 4.481 4.825 -0.344 RESID 65 (S): C 171.932 171.932 174.133 -2.201 RESID 65 (S): CA 61.046 61.046 58.509 2.537 RESID 65 (S): CB 64.853 64.853 65.321 -0.468 RESID 65 (S): H 7.687 7.687 7.791 -0.104 RESID 66 (T): N 117.478 117.478 121.414 -3.936 RESID 66 (T): HA 5.113 5.113 5.147 -0.034 RESID 66 (T): C 173.387 173.387 174.049 -0.662 RESID 66 (T): CA 62.424 62.424 61.897 0.527 RESID 66 (T): CB 70.200 70.200 69.575 0.625 RESID 66 (T): H 8.593 8.593 8.782 -0.189 RESID 67 (L): N 127.755 127.755 127.563 0.192 RESID 67 (L): HA 4.932 4.932 4.743 0.189 RESID 67 (L): C 175.084 175.084 175.733 -0.649 RESID 67 (L): CA 53.671 53.671 53.427 0.244 RESID 67 (L): CB 44.098 44.098 44.085 0.013 RESID 67 (L): H 9.288 9.288 8.974 0.314 RESID 68 (H): N 119.986 119.986 120.133 -0.147 RESID 68 (H): HA 4.915 4.915 5.410 -0.495 RESID 68 (H): C 174.005 174.005 174.157 -0.152 RESID 68 (H): CA 56.008 56.008 54.956 1.052 RESID 68 (H): CB 32.658 32.658 31.401 1.257 RESID 68 (H): H 9.097 9.097 8.939 0.158 RESID 69 (L): N 123.932 123.932 128.567 -4.635 RESID 69 (L): HA 5.033 5.033 5.132 -0.099 RESID 69 (L): C 175.250 175.250 174.381 0.869 RESID 69 (L): CA 53.927 53.927 53.430 0.497 RESID 69 (L): CB 43.657 43.657 44.127 -0.470 RESID 69 (L): H 8.031 8.031 9.033 -1.002 RESID 70 (V): N 123.453 123.453 127.439 -3.986 RESID 70 (V): HA 4.307 4.307 4.346 -0.039 RESID 70 (V): C 174.236 174.236 174.251 -0.015 RESID 70 (V): CA 60.034 60.034 61.201 -1.167 RESID 70 (V): CB 35.108 35.108 33.862 1.246 RESID 70 (V): H 8.940 8.940 9.108 -0.168 RESID 71 (L): N 123.241 123.241 127.381 -4.140 RESID 71 (L): HA 4.601 4.601 4.774 -0.173 RESID 71 (L): C 177.607 177.607 176.741 0.866 RESID 71 (L): CA 54.763 54.763 54.512 0.251 RESID 71 (L): CB 42.471 42.471 42.035 0.436 RESID 71 (L): H 8.155 8.155 8.469 -0.314 RESID 72 (R): N 123.839 123.839 121.351 2.488 RESID 72 (R): HA 4.076 4.076 4.038 0.038 RESID 72 (R): C 175.163 175.163 175.161 0.002 RESID 72 (R): CA 55.909 55.909 56.288 -0.379 RESID 72 (R): CB 31.149 31.149 27.526 3.623 RESID 72 (R): H 8.365 8.365 8.755 -0.390 RESID 73 (L): N 124.497 124.497 121.237 3.260 RESID 73 (L): HA 4.249 4.249 4.144 0.105 RESID 73 (L): C 177.192 177.192 177.945 -0.753 RESID 73 (L): CA 54.640 54.640 56.077 -1.437 RESID 73 (L): CB 42.352 42.352 42.255 0.097 RESID 73 (L): H 8.219 8.219 8.382 -0.163 RESID 74 (R): N 122.174 122.174 122.421 -0.247 RESID 74 (R): HA 4.134 4.134 3.924 0.210 RESID 74 (R): C 176.717 176.717 175.971 0.746 RESID 74 (R): CA 56.554 56.554 56.684 -0.130 RESID 74 (R): CB 30.421 30.421 27.885 2.536 RESID 74 (R): H 8.334 8.334 9.037 -0.703 RESID 75 (G): N 111.081 111.081 105.114 5.967 RESID 75 (G): C 173.443 173.443 174.965 -1.522 RESID 75 (G): CA 45.126 45.126 45.268 -0.142 RESID 75 (G): H 8.367 8.367 8.397 -0.030 N HA C CA CB H RESID 3 (I): 0.501 -0.546 -1.191 0.111 -0.002 -0.499 RESID 4 (F): -2.051 0.491 0.120 -1.374 0.183 -0.390 RESID 5 (V): -4.136 0.387 -0.305 -1.487 1.529 -0.016 RESID 6 (R): -1.631 -0.350 0.383 -0.228 -1.160 -0.254 RESID 7 (T): -1.874 -0.342 0.520 0.635 -1.087 -0.196 RESID 8 (L): -3.348 -0.063 1.119 -0.066 -0.133 0.124 RESID 9 (T): -0.722 0.132 -0.349 -0.487 0.220 -0.366 RESID 10 (G): -1.565 ----- -0.535 -0.088 ----- -0.187 RESID 11 (R): 0.637 -0.282 0.367 0.546 -0.974 -1.081 RESID 12 (T): 2.186 0.029 0.341 0.144 0.442 0.119 RESID 13 (I): -4.728 0.060 -0.330 0.538 3.031 0.034 RESID 14 (T): -4.566 0.247 -0.157 -0.690 0.336 -0.014 RESID 15 (L): -1.811 -0.111 -1.256 -0.238 0.946 -0.024 RESID 16 (E): -1.504 0.163 0.465 -1.037 -0.968 -0.482 RESID 17 (V): -2.054 -0.150 -0.489 -1.040 -0.186 0.064 RESID 18 (E): 0.543 ----- 1.266 -0.189 -0.915 -0.128 RESID 19 (P): ----- -0.255 -1.931 -0.227 -0.327 ----- RESID 20 (S): -3.512 -0.122 0.431 -0.403 0.358 -1.302 RESID 21 (D): -0.706 -0.223 -0.138 0.771 -0.916 -0.060 RESID 22 (T): -4.306 0.043 0.447 -2.268 0.451 -0.448 RESID 23 (I): -2.291 ----- 0.693 -0.522 -1.681 -0.151 RESID 24 (E): ----- -0.155 0.700 0.483 -1.755 ----- RESID 25 (N): 3.960 -0.067 -0.253 0.222 0.295 -0.279 RESID 26 (V): 1.058 -0.238 0.369 0.392 -0.823 -0.142 RESID 27 (R): -1.950 0.204 1.137 -0.588 1.381 0.294 RESID 28 (A): 0.096 -0.121 0.095 0.344 -0.743 -0.314 RESID 29 (R): 0.063 -0.131 0.486 -0.398 0.314 -0.272 RESID 30 (I): -0.437 -0.270 0.162 0.394 -0.824 -0.092 RESID 31 (Q): 2.334 -0.161 -0.284 0.350 -0.756 -0.048 RESID 32 (D): -0.068 -0.157 -0.517 0.373 0.615 -0.270 RESID 33 (R): -2.143 -0.318 -0.419 0.353 -0.557 -0.282 RESID 34 (E): -1.275 -0.040 -0.022 -1.356 1.533 0.110 RESID 35 (G): 1.250 ----- -0.382 0.754 ----- 0.132 RESID 36 (I): -1.512 ----- -0.653 -0.290 1.443 -1.522 RESID 38 (P): ----- -0.237 -0.745 0.253 0.828 ----- RESID 39 (D): -2.879 -0.177 -1.340 -1.343 -0.120 -0.614 RESID 40 (Q): -0.154 -0.187 -0.222 0.143 -0.011 -0.267 RESID 41 (Q): -1.279 -0.262 -0.316 -0.268 0.837 -0.230 RESID 42 (R): 0.423 -0.357 -0.659 0.375 -1.109 0.103 RESID 43 (L): -1.895 -0.267 -0.526 -0.911 1.873 -0.340 RESID 44 (I): 0.103 -0.140 1.026 -1.259 -0.377 -0.046 RESID 45 (F): -2.831 -0.071 -0.437 -0.390 0.780 -0.401 RESID 46 (A): 3.080 -0.191 0.400 -0.109 -0.797 0.149 RESID 47 (G): -1.003 ----- -0.879 0.295 ----- -0.689 RESID 48 (R): 0.638 -0.079 -0.784 -0.287 0.380 0.119 RESID 49 (Q): -0.767 -0.099 -0.267 -0.383 0.367 -0.040 RESID 50 (L): -5.327 -0.062 0.679 0.057 -0.795 -0.367 RESID 51 (E): 1.068 -0.133 -0.807 0.041 -0.760 -0.252 RESID 52 (D): -2.314 ----- 0.019 -0.176 -0.667 -0.269 RESID 53 (G): ----- ----- 0.242 0.007 ----- ----- RESID 54 (R): -0.714 -0.089 0.537 -0.607 0.050 -0.357 RESID 55 (T): -1.567 -0.052 -0.320 0.151 0.605 -0.123 RESID 56 (L): -3.242 -0.055 1.704 0.385 -1.189 -0.828 RESID 57 (S): -0.468 -0.094 1.139 -0.401 -0.174 -0.215 RESID 58 (D): 2.639 -0.341 0.616 1.257 -0.321 -0.239 RESID 59 (Y): -0.374 -0.202 -0.115 0.648 1.546 -0.172 RESID 60 (N): 0.173 -0.144 -0.278 -0.518 0.662 0.258 RESID 61 (I): -1.151 -0.486 -0.703 0.897 -1.202 -1.197 RESID 62 (Q): -0.712 -0.313 -0.007 0.216 0.088 -0.781 RESID 63 (R): 0.208 -0.283 -1.206 -0.413 -0.472 -0.136 RESID 64 (E): -6.675 -1.152 -0.220 0.765 -2.453 0.189 RESID 65 (S): 1.275 -0.344 -2.201 2.537 -0.468 -0.104 RESID 66 (T): -3.936 -0.034 -0.662 0.527 0.625 -0.189 RESID 67 (L): 0.192 0.189 -0.649 0.244 0.013 0.314 RESID 68 (H): -0.147 -0.495 -0.152 1.052 1.257 0.158 RESID 69 (L): -4.635 -0.099 0.869 0.497 -0.470 -1.002 RESID 70 (V): -3.986 -0.039 -0.015 -1.167 1.246 -0.168 RESID 71 (L): -4.140 -0.173 0.866 0.251 0.436 -0.314 RESID 72 (R): 2.488 0.038 0.002 -0.379 3.623 -0.390 RESID 73 (L): 3.260 0.105 -0.753 -1.437 0.097 -0.163 RESID 74 (R): -0.247 0.210 0.746 -0.130 2.536 -0.703 RESID 75 (G): 5.967 ----- -1.522 -0.142 ----- -0.030 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 69 Average Difference: 0.852 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 74 Average Difference: 0.093 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.747 ppm Count: 73 Average Difference: 0.090 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 73 Average Difference: 0.072 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 68 Average Difference: -0.049 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 69 Average Difference: 0.244 +/- 0.378 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 128.007 -4.372 RESID 2 (Q): HA 4.945 4.945 5.115 -0.170 RESID 2 (Q): C 175.532 175.532 174.633 0.899 RESID 2 (Q): CA 55.409 55.409 55.152 0.257 RESID 2 (Q): CB 30.178 30.178 30.224 -0.046 RESID 2 (Q): H 8.758 8.758 8.563 0.195 RESID 3 (I): N 115.778 115.778 119.855 -4.077 RESID 3 (I): HA 4.063 4.063 4.412 -0.349 RESID 3 (I): C 172.370 172.370 173.407 -1.037 RESID 3 (I): CA 59.419 59.419 59.226 0.193 RESID 3 (I): CB 41.887 41.887 41.715 0.172 RESID 3 (I): H 8.332 8.332 8.667 -0.335 RESID 4 (F): N 118.678 118.678 118.902 -0.224 RESID 4 (F): HA 5.520 5.520 5.491 0.029 RESID 4 (F): C 175.137 175.137 175.017 0.120 RESID 4 (F): CA 54.970 54.970 55.766 -0.796 RESID 4 (F): CB 41.073 41.073 42.276 -1.203 RESID 4 (F): H 8.530 8.530 8.781 -0.251 RESID 5 (V): N 120.916 120.916 121.913 -0.997 RESID 5 (V): HA 4.687 4.687 4.831 -0.144 RESID 5 (V): C 174.525 174.525 174.873 -0.348 RESID 5 (V): CA 60.407 60.407 61.325 -0.918 RESID 5 (V): CB 33.966 33.966 34.222 -0.256 RESID 5 (V): H 9.109 9.109 9.107 0.002 RESID 6 (R): N 128.471 128.471 129.339 -0.868 RESID 6 (R): HA 4.951 4.951 5.097 -0.146 RESID 6 (R): C 176.473 176.473 176.316 0.157 RESID 6 (R): CA 54.545 54.545 54.733 -0.188 RESID 6 (R): CB 31.226 31.226 32.015 -0.789 RESID 6 (R): H 8.931 8.931 9.260 -0.329 RESID 7 (T): N 117.140 117.140 120.682 -3.542 RESID 7 (T): HA 4.648 4.648 4.506 0.142 RESID 7 (T): C 176.629 176.629 176.591 0.038 RESID 7 (T): CA 60.971 60.971 60.859 0.112 RESID 7 (T): CB 70.259 70.259 70.239 0.020 RESID 7 (T): H 8.670 8.670 8.630 0.040 RESID 8 (L): N 120.643 120.643 119.948 0.695 RESID 8 (L): HA 4.118 4.118 4.236 -0.118 RESID 8 (L): C 178.830 178.830 177.752 1.078 RESID 8 (L): CA 57.619 57.619 57.062 0.557 RESID 8 (L): CB 41.881 41.881 41.647 0.234 RESID 8 (L): H 9.002 9.002 8.541 0.461 RESID 9 (T): N 105.578 105.578 107.229 -1.651 RESID 9 (T): HA 4.429 4.429 4.350 0.079 RESID 9 (T): C 175.393 175.393 175.639 -0.246 RESID 9 (T): CA 61.346 61.346 61.838 -0.492 RESID 9 (T): CB 69.219 69.219 69.386 -0.167 RESID 9 (T): H 7.500 7.500 7.474 0.026 RESID 10 (G): N 109.475 109.475 111.540 -2.065 RESID 10 (G): C 173.877 173.877 173.592 0.285 RESID 10 (G): CA 45.130 45.130 44.872 0.258 RESID 10 (G): H 7.781 7.781 7.782 -0.001 RESID 11 (R): N 120.940 120.940 120.807 0.133 RESID 11 (R): HA 4.244 4.244 4.549 -0.305 RESID 11 (R): C 175.467 175.467 175.200 0.267 RESID 11 (R): CA 56.011 56.011 55.481 0.530 RESID 11 (R): CB 30.820 30.820 31.774 -0.954 RESID 11 (R): H 7.098 7.098 8.000 -0.902 RESID 12 (T): N 120.414 120.414 122.554 -2.140 RESID 12 (T): HA 5.051 5.051 4.717 0.334 RESID 12 (T): C 174.290 174.290 174.299 -0.009 RESID 12 (T): CA 62.090 62.090 63.148 -1.058 RESID 12 (T): CB 70.059 70.059 68.831 1.228 RESID 12 (T): H 8.600 8.600 8.593 0.007 RESID 13 (I): N 125.441 125.441 130.078 -4.637 RESID 13 (I): HA 4.445 4.445 4.296 0.149 RESID 13 (I): C 174.782 174.782 175.295 -0.513 RESID 13 (I): CA 59.820 59.820 60.785 -0.965 RESID 13 (I): CB 40.712 40.712 38.602 2.110 RESID 13 (I): H 9.204 9.204 9.093 0.111 RESID 14 (T): N 120.088 120.088 124.831 -4.743 RESID 14 (T): HA 4.894 4.894 4.668 0.226 RESID 14 (T): C 173.625 173.625 173.771 -0.146 RESID 14 (T): CA 61.686 61.686 62.653 -0.966 RESID 14 (T): CB 69.707 69.707 68.994 0.713 RESID 14 (T): H 8.568 8.568 8.661 -0.093 RESID 15 (L): N 125.924 125.924 128.463 -2.539 RESID 15 (L): HA 4.528 4.528 4.648 -0.120 RESID 15 (L): C 174.050 174.050 175.126 -1.076 RESID 15 (L): CA 53.150 53.150 53.638 -0.488 RESID 15 (L): CB 46.445 46.445 44.603 1.842 RESID 15 (L): H 8.682 8.682 8.828 -0.146 RESID 16 (E): N 123.280 123.280 126.018 -2.738 RESID 16 (E): HA 4.722 4.722 4.356 0.366 RESID 16 (E): C 175.933 175.933 175.505 0.428 RESID 16 (E): CA 54.968 54.968 55.999 -1.031 RESID 16 (E): CB 29.344 29.344 29.654 -0.310 RESID 16 (E): H 8.091 8.091 8.673 -0.582 RESID 17 (V): N 118.847 118.847 120.442 -1.595 RESID 17 (V): HA 4.599 4.599 4.721 -0.122 RESID 17 (V): C 174.040 174.040 174.631 -0.591 RESID 17 (V): CA 58.568 58.568 59.386 -0.818 RESID 17 (V): CB 35.917 35.917 36.011 -0.094 RESID 17 (V): H 8.834 8.834 8.804 0.030 RESID 18 (E): N 119.485 119.485 118.870 0.615 RESID 18 (E): C 176.152 176.152 174.828 1.324 RESID 18 (E): CA 52.757 52.757 52.842 -0.085 RESID 18 (E): CB 30.527 30.527 31.461 -0.934 RESID 18 (E): H 8.506 8.506 8.730 -0.224 RESID 19 (P): HA 3.961 3.961 4.191 -0.230 RESID 19 (P): C 175.090 175.090 176.921 -1.831 RESID 19 (P): CA 65.194 65.194 65.434 -0.240 RESID 19 (P): CB 31.706 31.706 32.024 -0.318 RESID 20 (S): N 103.878 103.878 108.229 -4.351 RESID 20 (S): HA 4.224 4.224 4.300 -0.076 RESID 20 (S): C 174.223 174.223 173.774 0.449 RESID 20 (S): CA 57.265 57.265 58.349 -1.084 RESID 20 (S): CB 63.366 63.366 62.714 0.652 RESID 20 (S): H 6.925 6.925 8.315 -1.390 RESID 21 (D): N 123.859 123.859 124.524 -0.665 RESID 21 (D): HA 4.525 4.525 4.760 -0.235 RESID 21 (D): C 175.982 175.982 175.990 -0.008 RESID 21 (D): CA 55.545 55.545 54.744 0.801 RESID 21 (D): CB 40.785 40.785 41.711 -0.926 RESID 21 (D): H 7.887 7.887 7.976 -0.089 RESID 22 (T): N 109.042 109.042 113.226 -4.184 RESID 22 (T): HA 4.673 4.673 4.576 0.097 RESID 22 (T): C 176.690 176.690 176.126 0.564 RESID 22 (T): CA 59.642 59.642 62.171 -2.529 RESID 22 (T): CB 71.029 71.029 70.418 0.611 RESID 22 (T): H 7.887 7.887 8.351 -0.464 RESID 23 (I): N 120.060 120.060 122.361 -2.301 RESID 23 (I): C 178.601 178.601 177.825 0.776 RESID 23 (I): CA 62.172 62.172 62.435 -0.263 RESID 23 (I): CB 34.572 34.572 36.127 -1.554 RESID 23 (I): H 8.405 8.405 8.840 -0.435 RESID 24 (E): HA 3.802 3.802 3.895 -0.093 RESID 24 (E): C 179.319 179.319 178.718 0.601 RESID 24 (E): CA 60.527 60.527 59.898 0.629 RESID 24 (E): CB 27.632 27.632 29.439 -1.806 RESID 25 (N): N 122.140 122.140 117.992 4.148 RESID 25 (N): HA 4.401 4.401 4.469 -0.068 RESID 25 (N): C 177.799 177.799 178.071 -0.272 RESID 25 (N): CA 56.158 56.158 55.966 0.192 RESID 25 (N): CB 38.476 38.476 38.042 0.434 RESID 25 (N): H 7.626 7.626 7.879 -0.253 RESID 26 (V): N 122.256 122.256 120.932 1.324 RESID 26 (V): HA 3.261 3.261 3.585 -0.324 RESID 26 (V): C 177.913 177.913 177.615 0.298 RESID 26 (V): CA 67.519 67.519 66.814 0.704 RESID 26 (V): CB 30.781 30.781 31.467 -0.686 RESID 26 (V): H 7.850 7.850 7.881 -0.031 RESID 27 (R): N 117.510 117.510 119.287 -1.777 RESID 27 (R): HA 4.307 4.307 4.101 0.206 RESID 27 (R): C 179.974 179.974 178.851 1.123 RESID 27 (R): CA 59.104 59.104 59.524 -0.420 RESID 27 (R): CB 31.290 31.290 30.022 1.268 RESID 27 (R): H 8.626 8.626 8.219 0.407 RESID 28 (A): N 122.219 122.219 122.670 -0.451 RESID 28 (A): HA 4.004 4.004 4.014 -0.010 RESID 28 (A): C 179.830 179.830 179.432 0.398 RESID 28 (A): CA 55.187 55.187 55.190 -0.003 RESID 28 (A): CB 17.680 17.680 18.354 -0.674 RESID 28 (A): H 7.729 7.729 8.209 -0.480 RESID 29 (R): N 118.597 118.597 118.246 0.351 RESID 29 (R): HA 4.073 4.073 4.230 -0.157 RESID 29 (R): C 179.777 179.777 178.915 0.862 RESID 29 (R): CA 58.730 58.730 58.938 -0.208 RESID 29 (R): CB 30.472 30.472 30.149 0.323 RESID 29 (R): H 7.724 7.724 8.002 -0.278 RESID 30 (I): N 120.180 120.180 120.073 0.107 RESID 30 (I): HA 3.372 3.372 3.689 -0.317 RESID 30 (I): C 177.651 177.651 177.383 0.268 RESID 30 (I): CA 65.438 65.438 65.082 0.356 RESID 30 (I): CB 36.969 36.969 37.922 -0.953 RESID 30 (I): H 8.083 8.083 7.810 0.273 RESID 31 (Q): N 122.801 122.801 119.985 2.816 RESID 31 (Q): HA 3.718 3.718 3.975 -0.257 RESID 31 (Q): C 178.407 178.407 178.744 -0.337 RESID 31 (Q): CA 59.638 59.638 58.974 0.664 RESID 31 (Q): CB 27.647 27.647 27.894 -0.247 RESID 31 (Q): H 8.402 8.402 8.153 0.249 RESID 32 (D): N 119.437 119.437 119.943 -0.506 RESID 32 (D): HA 4.224 4.224 4.461 -0.237 RESID 32 (D): C 177.293 177.293 177.453 -0.160 RESID 32 (D): CA 57.121 57.121 56.444 0.677 RESID 32 (D): CB 41.061 41.061 40.568 0.493 RESID 32 (D): H 7.927 7.927 8.009 -0.082 RESID 33 (R): N 115.830 115.830 117.058 -1.228 RESID 33 (R): HA 4.157 4.157 4.615 -0.458 RESID 33 (R): C 177.476 177.476 177.175 0.301 RESID 33 (R): CA 57.189 57.189 56.334 0.855 RESID 33 (R): CB 30.945 30.945 31.786 -0.841 RESID 33 (R): H 7.483 7.483 7.734 -0.251 RESID 34 (E): N 114.542 114.542 116.867 -2.325 RESID 34 (E): HA 4.338 4.338 4.432 -0.094 RESID 34 (E): C 177.414 177.414 177.550 -0.136 RESID 34 (E): CA 55.521 55.521 56.527 -1.006 RESID 34 (E): CB 32.594 32.594 31.370 1.224 RESID 34 (E): H 8.494 8.494 8.183 0.311 RESID 35 (G): N 109.092 109.092 108.393 0.699 RESID 35 (G): C 173.805 173.805 174.049 -0.244 RESID 35 (G): CA 46.044 46.044 45.467 0.577 RESID 35 (G): H 8.185 8.185 8.068 0.117 RESID 36 (I): N 119.935 119.935 121.569 -1.634 RESID 36 (I): C 173.237 173.237 173.776 -0.539 RESID 36 (I): CA 57.537 57.537 57.794 -0.257 RESID 36 (I): CB 40.384 40.384 38.847 1.537 RESID 36 (I): H 6.068 6.068 7.573 -1.505 RESID 38 (P): HA 3.919 3.919 4.173 -0.254 RESID 38 (P): C 177.523 177.523 178.169 -0.646 RESID 38 (P): CA 65.763 65.763 65.383 0.380 RESID 38 (P): CB 32.570 32.570 31.763 0.807 RESID 39 (D): N 113.259 113.259 116.730 -3.471 RESID 39 (D): HA 4.268 4.268 4.450 -0.182 RESID 39 (D): C 176.487 176.487 178.012 -1.525 RESID 39 (D): CA 55.361 55.361 56.863 -1.502 RESID 39 (D): CB 39.701 39.701 39.861 -0.160 RESID 39 (D): H 8.301 8.301 8.936 -0.635 RESID 40 (Q): N 116.910 116.910 117.145 -0.235 RESID 40 (Q): HA 4.309 4.309 4.379 -0.070 RESID 40 (Q): C 175.138 175.138 175.682 -0.544 RESID 40 (Q): CA 55.634 55.634 55.717 -0.083 RESID 40 (Q): CB 30.061 30.061 29.846 0.215 RESID 40 (Q): H 7.750 7.750 8.070 -0.320 RESID 41 (Q): N 118.112 118.112 118.754 -0.642 RESID 41 (Q): HA 4.282 4.282 4.754 -0.472 RESID 41 (Q): C 175.382 175.382 175.836 -0.454 RESID 41 (Q): CA 55.656 55.656 55.677 -0.021 RESID 41 (Q): CB 31.208 31.208 30.183 1.025 RESID 41 (Q): H 7.353 7.353 7.463 -0.110 RESID 42 (R): N 123.915 123.915 122.290 1.625 RESID 42 (R): HA 4.369 4.369 4.687 -0.318 RESID 42 (R): C 173.501 173.501 174.208 -0.707 RESID 42 (R): CA 54.678 54.678 53.823 0.855 RESID 42 (R): CB 31.434 31.434 33.035 -1.601 RESID 42 (R): H 8.710 8.710 8.947 -0.237 RESID 43 (L): N 124.217 124.217 125.168 -0.951 RESID 43 (L): HA 5.170 5.170 5.421 -0.251 RESID 43 (L): C 175.293 175.293 176.036 -0.743 RESID 43 (L): CA 52.916 52.916 53.651 -0.735 RESID 43 (L): CB 45.962 45.962 44.270 1.692 RESID 43 (L): H 8.565 8.565 8.761 -0.196 RESID 44 (I): N 122.043 122.043 121.380 0.663 RESID 44 (I): HA 4.802 4.802 4.721 0.081 RESID 44 (I): C 175.437 175.437 174.274 1.163 RESID 44 (I): CA 58.829 58.829 60.222 -1.393 RESID 44 (I): CB 40.949 40.949 41.284 -0.335 RESID 44 (I): H 9.029 9.029 9.049 -0.020 RESID 45 (F): N 124.468 124.468 127.512 -3.044 RESID 45 (F): HA 5.042 5.042 5.092 -0.050 RESID 45 (F): C 174.454 174.454 175.067 -0.613 RESID 45 (F): CA 56.217 56.217 56.537 -0.320 RESID 45 (F): CB 43.314 43.314 42.288 1.026 RESID 45 (F): H 8.749 8.749 9.000 -0.251 RESID 46 (A): N 133.393 133.393 130.425 2.968 RESID 46 (A): HA 3.557 3.557 3.794 -0.237 RESID 46 (A): C 177.125 177.125 177.330 -0.205 RESID 46 (A): CA 52.449 52.449 52.622 -0.173 RESID 46 (A): CB 16.302 16.302 16.951 -0.648 RESID 46 (A): H 8.969 8.969 8.868 0.101 RESID 47 (G): N 102.291 102.291 103.498 -1.207 RESID 47 (G): C 173.527 173.527 173.985 -0.458 RESID 47 (G): CA 45.289 45.289 44.873 0.416 RESID 47 (G): H 7.904 7.904 8.605 -0.701 RESID 48 (R): N 121.697 121.697 121.788 -0.091 RESID 48 (R): HA 4.483 4.483 4.587 -0.104 RESID 48 (R): C 174.250 174.250 174.987 -0.737 RESID 48 (R): CA 54.536 54.536 54.609 -0.073 RESID 48 (R): CB 32.334 32.334 31.989 0.345 RESID 48 (R): H 7.942 7.942 7.772 0.170 RESID 49 (Q): N 123.423 123.423 126.465 -3.042 RESID 49 (Q): HA 4.433 4.433 4.381 0.052 RESID 49 (Q): C 175.217 175.217 175.077 0.140 RESID 49 (Q): CA 55.824 55.824 56.646 -0.822 RESID 49 (Q): CB 29.378 29.378 29.352 0.026 RESID 49 (Q): H 8.588 8.588 8.703 -0.115 RESID 50 (L): N 124.828 124.828 127.165 -2.337 RESID 50 (L): HA 3.896 3.896 3.878 0.018 RESID 50 (L): C 176.680 176.680 176.008 0.672 RESID 50 (L): CA 54.287 54.287 53.941 0.346 RESID 50 (L): CB 41.317 41.317 42.381 -1.064 RESID 50 (L): H 8.444 8.444 8.541 -0.097 RESID 51 (E): N 123.313 123.313 122.922 0.391 RESID 51 (E): HA 4.452 4.452 4.459 -0.007 RESID 51 (E): C 174.438 174.438 176.845 -2.407 RESID 51 (E): CA 54.942 54.942 55.166 -0.224 RESID 51 (E): CB 32.217 32.217 31.657 0.559 RESID 51 (E): H 8.250 8.250 8.655 -0.405 RESID 52 (D): N 119.305 119.305 128.091 -8.786 RESID 52 (D): C 177.576 177.576 177.855 -0.279 RESID 52 (D): CA 55.439 55.439 57.065 -1.626 RESID 52 (D): CB 40.374 40.374 40.540 -0.166 RESID 52 (D): H 8.285 8.285 8.873 -0.588 RESID 53 (G): C 174.245 174.245 174.703 -0.458 RESID 53 (G): CA 44.983 44.983 45.465 -0.482 RESID 54 (R): N 118.866 118.866 120.654 -1.788 RESID 54 (R): HA 4.662 4.662 4.705 -0.043 RESID 54 (R): C 175.360 175.360 175.582 -0.222 RESID 54 (R): CA 53.905 53.905 55.043 -1.138 RESID 54 (R): CB 33.560 33.560 32.360 1.200 RESID 54 (R): H 7.236 7.236 7.618 -0.382 RESID 55 (T): N 109.932 109.932 110.294 -0.362 RESID 55 (T): HA 5.082 5.082 5.075 0.007 RESID 55 (T): C 176.366 176.366 176.626 -0.260 RESID 55 (T): CA 59.655 59.655 59.416 0.239 RESID 55 (T): CB 72.290 72.290 71.983 0.307 RESID 55 (T): H 8.876 8.876 9.053 -0.177 RESID 56 (L): N 118.277 118.277 121.417 -3.140 RESID 56 (L): HA 3.910 3.910 3.964 -0.054 RESID 56 (L): C 180.572 180.572 178.835 1.737 RESID 56 (L): CA 58.753 58.753 58.294 0.459 RESID 56 (L): CB 40.221 40.221 41.505 -1.284 RESID 56 (L): H 8.077 8.077 8.873 -0.796 RESID 57 (S): N 113.377 113.377 114.230 -0.853 RESID 57 (S): HA 4.103 4.103 4.189 -0.086 RESID 57 (S): C 178.080 178.080 176.977 1.103 RESID 57 (S): CA 61.041 61.041 61.619 -0.578 RESID 57 (S): CB 62.472 62.472 62.388 0.084 RESID 57 (S): H 8.339 8.339 8.584 -0.245 RESID 58 (D): N 124.332 124.332 121.921 2.411 RESID 58 (D): HA 4.167 4.167 4.363 -0.196 RESID 58 (D): C 177.173 177.173 176.079 1.094 RESID 58 (D): CA 57.445 57.445 56.089 1.356 RESID 58 (D): CB 40.287 40.287 40.333 -0.046 RESID 58 (D): H 7.789 7.789 7.934 -0.145 RESID 59 (Y): N 115.807 115.807 115.292 0.515 RESID 59 (Y): HA 4.455 4.455 4.607 -0.152 RESID 59 (Y): C 174.445 174.445 174.677 -0.232 RESID 59 (Y): CA 58.351 58.351 57.664 0.687 RESID 59 (Y): CB 39.887 39.887 38.671 1.216 RESID 59 (Y): H 7.183 7.183 7.341 -0.158 RESID 60 (N): N 115.490 115.490 115.795 -0.305 RESID 60 (N): HA 4.216 4.216 4.340 -0.124 RESID 60 (N): C 173.986 173.986 174.253 -0.267 RESID 60 (N): CA 54.193 54.193 54.626 -0.433 RESID 60 (N): CB 37.215 37.215 36.439 0.776 RESID 60 (N): H 8.041 8.041 7.906 0.135 RESID 61 (I): N 118.811 118.811 119.813 -1.002 RESID 61 (I): HA 3.159 3.159 3.673 -0.514 RESID 61 (I): C 174.202 174.202 175.079 -0.877 RESID 61 (I): CA 62.449 62.449 61.686 0.763 RESID 61 (I): CB 36.592 36.592 37.676 -1.085 RESID 61 (I): H 7.016 7.016 8.087 -1.071 RESID 62 (Q): N 124.972 124.972 125.943 -0.971 RESID 62 (Q): HA 4.381 4.381 4.641 -0.260 RESID 62 (Q): C 175.245 175.245 175.051 0.194 RESID 62 (Q): CA 53.510 53.510 53.124 0.386 RESID 62 (Q): CB 31.806 31.806 31.742 0.063 RESID 62 (Q): H 7.486 7.486 8.079 -0.593 RESID 63 (R): N 120.380 120.380 120.188 0.192 RESID 63 (R): HA 3.827 3.827 4.061 -0.234 RESID 63 (R): C 175.804 175.804 177.005 -1.201 RESID 63 (R): CA 57.696 57.696 58.084 -0.388 RESID 63 (R): CB 30.032 30.032 30.566 -0.534 RESID 63 (R): H 8.331 8.331 8.465 -0.134 RESID 64 (E): N 115.308 115.308 122.519 -7.211 RESID 64 (E): HA 3.177 3.177 4.310 -1.133 RESID 64 (E): C 175.039 175.039 175.456 -0.417 RESID 64 (E): CA 58.743 58.743 57.854 0.889 RESID 64 (E): CB 25.967 25.967 28.073 -2.106 RESID 64 (E): H 9.208 9.208 8.993 0.215 RESID 65 (S): N 115.356 115.356 114.115 1.241 RESID 65 (S): HA 4.481 4.481 4.862 -0.381 RESID 65 (S): C 171.932 171.932 173.672 -1.740 RESID 65 (S): CA 61.046 61.046 58.360 2.686 RESID 65 (S): CB 64.853 64.853 65.608 -0.755 RESID 65 (S): H 7.687 7.687 7.840 -0.153 RESID 66 (T): N 117.478 117.478 119.542 -2.064 RESID 66 (T): HA 5.113 5.113 5.141 -0.028 RESID 66 (T): C 173.387 173.387 174.030 -0.643 RESID 66 (T): CA 62.424 62.424 61.983 0.441 RESID 66 (T): CB 70.200 70.200 69.541 0.659 RESID 66 (T): H 8.593 8.593 8.713 -0.120 RESID 67 (L): N 127.755 127.755 128.682 -0.927 RESID 67 (L): HA 4.932 4.932 4.578 0.354 RESID 67 (L): C 175.084 175.084 175.766 -0.682 RESID 67 (L): CA 53.671 53.671 53.872 -0.201 RESID 67 (L): CB 44.098 44.098 43.438 0.660 RESID 67 (L): H 9.288 9.288 9.184 0.103 RESID 68 (H): N 119.986 119.986 122.712 -2.726 RESID 68 (H): HA 4.915 4.915 4.762 0.153 RESID 68 (H): C 174.005 174.005 174.135 -0.130 RESID 68 (H): CA 56.008 56.008 55.745 0.263 RESID 68 (H): CB 32.658 32.658 30.140 2.518 RESID 68 (H): H 9.097 9.097 9.178 -0.081 RESID 69 (L): N 123.932 123.932 129.364 -5.432 RESID 69 (L): HA 5.033 5.033 5.003 0.030 RESID 69 (L): C 175.250 175.250 175.168 0.082 RESID 69 (L): CA 53.927 53.927 53.657 0.270 RESID 69 (L): CB 43.657 43.657 43.557 0.100 RESID 69 (L): H 8.031 8.031 8.712 -0.681 RESID 70 (V): N 123.453 123.453 123.430 0.023 RESID 70 (V): HA 4.307 4.307 4.618 -0.311 RESID 70 (V): C 174.236 174.236 173.666 0.570 RESID 70 (V): CA 60.034 60.034 59.278 0.756 RESID 70 (V): CB 35.108 35.108 35.652 -0.544 RESID 70 (V): H 8.940 8.940 9.129 -0.189 RESID 71 (L): N 123.241 123.241 122.292 0.949 RESID 71 (L): HA 4.601 4.601 5.118 -0.517 RESID 71 (L): C 177.607 177.607 176.733 0.874 RESID 71 (L): CA 54.763 54.763 53.832 0.931 RESID 71 (L): CB 42.471 42.471 42.555 -0.084 RESID 71 (L): H 8.155 8.155 8.230 -0.075 RESID 72 (R): N 123.839 123.839 118.804 5.035 RESID 72 (R): HA 4.076 4.076 3.851 0.225 RESID 72 (R): C 175.163 175.163 174.973 0.190 RESID 72 (R): CA 55.909 55.909 56.539 -0.630 RESID 72 (R): CB 31.149 31.149 28.616 2.533 RESID 72 (R): H 8.365 8.365 8.506 -0.141 RESID 73 (L): N 124.497 124.497 120.306 4.191 RESID 73 (L): HA 4.249 4.249 4.255 -0.006 RESID 73 (L): C 177.192 177.192 177.149 0.043 RESID 73 (L): CA 54.640 54.640 55.066 -0.427 RESID 73 (L): CB 42.352 42.352 41.842 0.510 RESID 73 (L): H 8.219 8.219 7.952 0.267 RESID 74 (R): N 122.174 122.174 125.869 -3.695 RESID 74 (R): HA 4.134 4.134 4.536 -0.402 RESID 74 (R): C 176.717 176.717 176.386 0.331 RESID 74 (R): CA 56.554 56.554 55.871 0.683 RESID 74 (R): CB 30.421 30.421 31.060 -0.639 RESID 74 (R): H 8.334 8.334 8.558 -0.224 RESID 75 (G): N 111.081 111.081 108.315 2.766 RESID 75 (G): C 173.443 173.443 174.026 -0.583 RESID 75 (G): CA 45.126 45.126 44.457 0.669 RESID 75 (G): H 8.367 8.367 8.399 -0.032 N HA C CA CB H RESID 3 (I): -4.077 -0.349 -1.037 0.193 0.172 -0.335 RESID 4 (F): -0.224 0.029 0.120 -0.796 -1.203 -0.251 RESID 5 (V): -0.997 -0.144 -0.348 -0.918 -0.256 0.002 RESID 6 (R): -0.868 -0.146 0.157 -0.188 -0.789 -0.329 RESID 7 (T): -3.542 0.142 0.038 0.112 0.020 0.040 RESID 8 (L): 0.695 -0.118 1.078 0.557 0.234 0.461 RESID 9 (T): -1.651 0.079 -0.246 -0.492 -0.167 0.026 RESID 10 (G): -2.065 ----- 0.285 0.258 ----- -0.001 RESID 11 (R): 0.133 -0.305 0.267 0.530 -0.954 -0.902 RESID 12 (T): -2.140 0.334 -0.009 -1.058 1.228 0.007 RESID 13 (I): -4.637 0.149 -0.513 -0.965 2.110 0.111 RESID 14 (T): -4.743 0.226 -0.146 -0.966 0.713 -0.093 RESID 15 (L): -2.539 -0.120 -1.076 -0.488 1.842 -0.146 RESID 16 (E): -2.738 0.366 0.428 -1.031 -0.310 -0.582 RESID 17 (V): -1.595 -0.122 -0.591 -0.818 -0.094 0.030 RESID 18 (E): 0.615 ----- 1.324 -0.085 -0.934 -0.224 RESID 19 (P): ----- -0.230 -1.831 -0.240 -0.318 ----- RESID 20 (S): -4.351 -0.076 0.449 -1.084 0.652 -1.390 RESID 21 (D): -0.665 -0.235 -0.008 0.801 -0.926 -0.089 RESID 22 (T): -4.184 0.097 0.564 -2.529 0.611 -0.464 RESID 23 (I): -2.301 ----- 0.776 -0.263 -1.554 -0.435 RESID 24 (E): ----- -0.093 0.601 0.629 -1.806 ----- RESID 25 (N): 4.148 -0.068 -0.272 0.192 0.434 -0.253 RESID 26 (V): 1.324 -0.324 0.298 0.704 -0.686 -0.031 RESID 27 (R): -1.777 0.206 1.123 -0.420 1.268 0.407 RESID 28 (A): -0.451 -0.010 0.398 -0.003 -0.674 -0.480 RESID 29 (R): 0.351 -0.157 0.862 -0.208 0.323 -0.278 RESID 30 (I): 0.107 -0.317 0.268 0.356 -0.953 0.273 RESID 31 (Q): 2.816 -0.257 -0.337 0.664 -0.247 0.249 RESID 32 (D): -0.506 -0.237 -0.160 0.677 0.493 -0.082 RESID 33 (R): -1.228 -0.458 0.301 0.855 -0.841 -0.251 RESID 34 (E): -2.325 -0.094 -0.136 -1.006 1.224 0.311 RESID 35 (G): 0.699 ----- -0.244 0.577 ----- 0.117 RESID 36 (I): -1.634 ----- -0.539 -0.257 1.537 -1.505 RESID 38 (P): ----- -0.254 -0.646 0.380 0.807 ----- RESID 39 (D): -3.471 -0.182 -1.525 -1.502 -0.160 -0.635 RESID 40 (Q): -0.235 -0.070 -0.544 -0.083 0.215 -0.320 RESID 41 (Q): -0.642 -0.472 -0.454 -0.021 1.025 -0.110 RESID 42 (R): 1.625 -0.318 -0.707 0.855 -1.601 -0.237 RESID 43 (L): -0.951 -0.251 -0.743 -0.735 1.692 -0.196 RESID 44 (I): 0.663 0.081 1.163 -1.393 -0.335 -0.020 RESID 45 (F): -3.044 -0.050 -0.613 -0.320 1.026 -0.251 RESID 46 (A): 2.968 -0.237 -0.205 -0.173 -0.648 0.101 RESID 47 (G): -1.207 ----- -0.458 0.416 ----- -0.701 RESID 48 (R): -0.091 -0.104 -0.737 -0.073 0.345 0.170 RESID 49 (Q): -3.042 0.052 0.140 -0.822 0.026 -0.115 RESID 50 (L): -2.337 0.018 0.672 0.346 -1.064 -0.097 RESID 51 (E): 0.391 -0.007 -2.407 -0.224 0.559 -0.405 RESID 52 (D): -8.786 ----- -0.279 -1.626 -0.166 -0.588 RESID 53 (G): ----- ----- -0.458 -0.482 ----- ----- RESID 54 (R): -1.788 -0.043 -0.222 -1.138 1.200 -0.382 RESID 55 (T): -0.362 0.007 -0.260 0.239 0.307 -0.177 RESID 56 (L): -3.140 -0.054 1.737 0.459 -1.284 -0.796 RESID 57 (S): -0.853 -0.086 1.103 -0.578 0.084 -0.245 RESID 58 (D): 2.411 -0.196 1.094 1.356 -0.046 -0.145 RESID 59 (Y): 0.515 -0.152 -0.232 0.687 1.216 -0.158 RESID 60 (N): -0.305 -0.124 -0.267 -0.433 0.776 0.135 RESID 61 (I): -1.002 -0.514 -0.877 0.763 -1.085 -1.071 RESID 62 (Q): -0.971 -0.260 0.194 0.386 0.063 -0.593 RESID 63 (R): 0.192 -0.234 -1.201 -0.388 -0.534 -0.134 RESID 64 (E): -7.211 -1.133 -0.417 0.889 -2.106 0.215 RESID 65 (S): 1.241 -0.381 -1.740 2.686 -0.755 -0.153 RESID 66 (T): -2.064 -0.028 -0.643 0.441 0.659 -0.120 RESID 67 (L): -0.927 0.354 -0.682 -0.201 0.660 0.103 RESID 68 (H): -2.726 0.153 -0.130 0.263 2.518 -0.081 RESID 69 (L): -5.432 0.030 0.082 0.270 0.100 -0.681 RESID 70 (V): 0.023 -0.311 0.570 0.756 -0.544 -0.189 RESID 71 (L): 0.949 -0.517 0.874 0.931 -0.084 -0.075 RESID 72 (R): 5.035 0.225 0.190 -0.630 2.533 -0.141 RESID 73 (L): 4.191 -0.006 0.043 -0.427 0.510 0.267 RESID 74 (R): -3.695 -0.402 0.331 0.683 -0.639 -0.224 RESID 75 (G): 2.766 ----- -0.583 0.669 ----- -0.032 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 69 Average Difference: 1.102 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 74 Average Difference: 0.080 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.758 ppm Count: 73 Average Difference: 0.083 +/- 0.759 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 73 Average Difference: 0.058 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 68 Average Difference: -0.079 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 69 Average Difference: 0.202 +/- 0.371 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 123.397 0.238 RESID 2 (Q): HA 4.945 4.945 5.450 -0.505 RESID 2 (Q): C 175.532 175.532 175.166 0.366 RESID 2 (Q): CA 55.409 55.409 54.081 1.328 RESID 2 (Q): CB 30.178 30.178 32.193 -2.015 RESID 2 (Q): H 8.758 8.758 8.389 0.369 RESID 3 (I): N 115.778 115.778 115.041 0.737 RESID 3 (I): HA 4.063 4.063 4.571 -0.508 RESID 3 (I): C 172.370 172.370 173.552 -1.182 RESID 3 (I): CA 59.419 59.419 59.392 0.026 RESID 3 (I): CB 41.887 41.887 41.891 -0.004 RESID 3 (I): H 8.332 8.332 8.723 -0.391 RESID 4 (F): N 118.678 118.678 120.342 -1.664 RESID 4 (F): HA 5.520 5.520 5.410 0.110 RESID 4 (F): C 175.137 175.137 175.002 0.135 RESID 4 (F): CA 54.970 54.970 55.961 -0.991 RESID 4 (F): CB 41.073 41.073 41.797 -0.723 RESID 4 (F): H 8.530 8.530 8.919 -0.389 RESID 5 (V): N 120.916 120.916 122.376 -1.460 RESID 5 (V): HA 4.687 4.687 4.932 -0.245 RESID 5 (V): C 174.525 174.525 174.803 -0.278 RESID 5 (V): CA 60.407 60.407 61.159 -0.752 RESID 5 (V): CB 33.966 33.966 33.878 0.088 RESID 5 (V): H 9.109 9.109 9.235 -0.126 RESID 6 (R): N 128.471 128.471 129.055 -0.584 RESID 6 (R): HA 4.951 4.951 5.447 -0.496 RESID 6 (R): C 176.473 176.473 176.015 0.458 RESID 6 (R): CA 54.545 54.545 54.429 0.116 RESID 6 (R): CB 31.226 31.226 33.075 -1.849 RESID 6 (R): H 8.931 8.931 9.272 -0.341 RESID 7 (T): N 117.140 117.140 118.579 -1.439 RESID 7 (T): HA 4.648 4.648 4.619 0.029 RESID 7 (T): C 176.629 176.629 176.486 0.143 RESID 7 (T): CA 60.971 60.971 59.974 0.997 RESID 7 (T): CB 70.259 70.259 70.765 -0.506 RESID 7 (T): H 8.670 8.670 8.773 -0.103 RESID 8 (L): N 120.643 120.643 120.353 0.290 RESID 8 (L): HA 4.118 4.118 4.301 -0.183 RESID 8 (L): C 178.830 178.830 177.777 1.053 RESID 8 (L): CA 57.619 57.619 56.856 0.763 RESID 8 (L): CB 41.881 41.881 41.773 0.108 RESID 8 (L): H 9.002 9.002 8.637 0.365 RESID 9 (T): N 105.578 105.578 108.646 -3.068 RESID 9 (T): HA 4.429 4.429 4.366 0.063 RESID 9 (T): C 175.393 175.393 175.712 -0.319 RESID 9 (T): CA 61.346 61.346 61.756 -0.410 RESID 9 (T): CB 69.219 69.219 69.569 -0.350 RESID 9 (T): H 7.500 7.500 7.654 -0.154 RESID 10 (G): N 109.475 109.475 111.013 -1.538 RESID 10 (G): C 173.877 173.877 173.566 0.311 RESID 10 (G): CA 45.130 45.130 44.834 0.296 RESID 10 (G): H 7.781 7.781 7.606 0.174 RESID 11 (R): N 120.940 120.940 121.478 -0.538 RESID 11 (R): HA 4.244 4.244 4.339 -0.095 RESID 11 (R): C 175.467 175.467 175.055 0.412 RESID 11 (R): CA 56.011 56.011 56.264 -0.253 RESID 11 (R): CB 30.820 30.820 31.518 -0.698 RESID 11 (R): H 7.098 7.098 7.614 -0.516 RESID 12 (T): N 120.414 120.414 121.267 -0.853 RESID 12 (T): HA 5.051 5.051 5.002 0.049 RESID 12 (T): C 174.290 174.290 173.975 0.315 RESID 12 (T): CA 62.090 62.090 61.765 0.325 RESID 12 (T): CB 70.059 70.059 69.644 0.415 RESID 12 (T): H 8.600 8.600 8.376 0.224 RESID 13 (I): N 125.441 125.441 130.562 -5.121 RESID 13 (I): HA 4.445 4.445 4.359 0.086 RESID 13 (I): C 174.782 174.782 175.150 -0.368 RESID 13 (I): CA 59.820 59.820 60.470 -0.650 RESID 13 (I): CB 40.712 40.712 39.955 0.758 RESID 13 (I): H 9.204 9.204 9.101 0.103 RESID 14 (T): N 120.088 120.088 124.225 -4.137 RESID 14 (T): HA 4.894 4.894 4.715 0.179 RESID 14 (T): C 173.625 173.625 173.786 -0.161 RESID 14 (T): CA 61.686 61.686 62.006 -0.320 RESID 14 (T): CB 69.707 69.707 69.210 0.497 RESID 14 (T): H 8.568 8.568 8.624 -0.056 RESID 15 (L): N 125.924 125.924 127.417 -1.493 RESID 15 (L): HA 4.528 4.528 4.636 -0.108 RESID 15 (L): C 174.050 174.050 175.396 -1.346 RESID 15 (L): CA 53.150 53.150 53.492 -0.342 RESID 15 (L): CB 46.445 46.445 44.998 1.447 RESID 15 (L): H 8.682 8.682 8.827 -0.145 RESID 16 (E): N 123.280 123.280 125.449 -2.169 RESID 16 (E): HA 4.722 4.722 4.418 0.304 RESID 16 (E): C 175.933 175.933 175.524 0.409 RESID 16 (E): CA 54.968 54.968 55.978 -1.010 RESID 16 (E): CB 29.344 29.344 29.964 -0.620 RESID 16 (E): H 8.091 8.091 8.619 -0.528 RESID 17 (V): N 118.847 118.847 120.397 -1.550 RESID 17 (V): HA 4.599 4.599 4.703 -0.104 RESID 17 (V): C 174.040 174.040 174.697 -0.657 RESID 17 (V): CA 58.568 58.568 59.394 -0.826 RESID 17 (V): CB 35.917 35.917 36.081 -0.164 RESID 17 (V): H 8.834 8.834 8.662 0.172 RESID 18 (E): N 119.485 119.485 120.147 -0.662 RESID 18 (E): C 176.152 176.152 174.862 1.290 RESID 18 (E): CA 52.757 52.757 52.770 -0.013 RESID 18 (E): CB 30.527 30.527 31.466 -0.939 RESID 18 (E): H 8.506 8.506 8.525 -0.019 RESID 19 (P): HA 3.961 3.961 4.171 -0.210 RESID 19 (P): C 175.090 175.090 176.985 -1.895 RESID 19 (P): CA 65.194 65.194 65.552 -0.358 RESID 19 (P): CB 31.706 31.706 31.935 -0.229 RESID 20 (S): N 103.878 103.878 107.977 -4.099 RESID 20 (S): HA 4.224 4.224 4.314 -0.090 RESID 20 (S): C 174.223 174.223 173.653 0.570 RESID 20 (S): CA 57.265 57.265 58.285 -1.020 RESID 20 (S): CB 63.366 63.366 62.736 0.630 RESID 20 (S): H 6.925 6.925 8.312 -1.387 RESID 21 (D): N 123.859 123.859 124.464 -0.605 RESID 21 (D): HA 4.525 4.525 4.844 -0.319 RESID 21 (D): C 175.982 175.982 175.649 0.333 RESID 21 (D): CA 55.545 55.545 54.420 1.125 RESID 21 (D): CB 40.785 40.785 41.951 -1.166 RESID 21 (D): H 7.887 7.887 7.992 -0.105 RESID 22 (T): N 109.042 109.042 112.513 -3.471 RESID 22 (T): HA 4.673 4.673 4.644 0.029 RESID 22 (T): C 176.690 176.690 176.203 0.487 RESID 22 (T): CA 59.642 59.642 61.246 -1.604 RESID 22 (T): CB 71.029 71.029 70.558 0.471 RESID 22 (T): H 7.887 7.887 8.330 -0.443 RESID 23 (I): N 120.060 120.060 122.096 -2.036 RESID 23 (I): C 178.601 178.601 177.816 0.785 RESID 23 (I): CA 62.172 62.172 62.513 -0.341 RESID 23 (I): CB 34.572 34.572 36.047 -1.475 RESID 23 (I): H 8.405 8.405 8.960 -0.555 RESID 24 (E): HA 3.802 3.802 3.859 -0.057 RESID 24 (E): C 179.319 179.319 178.626 0.693 RESID 24 (E): CA 60.527 60.527 60.131 0.396 RESID 24 (E): CB 27.632 27.632 29.414 -1.782 RESID 25 (N): N 122.140 122.140 117.942 4.198 RESID 25 (N): HA 4.401 4.401 4.484 -0.083 RESID 25 (N): C 177.799 177.799 178.067 -0.268 RESID 25 (N): CA 56.158 56.158 55.921 0.237 RESID 25 (N): CB 38.476 38.476 38.075 0.401 RESID 25 (N): H 7.626 7.626 7.870 -0.244 RESID 26 (V): N 122.256 122.256 121.128 1.128 RESID 26 (V): HA 3.261 3.261 3.582 -0.321 RESID 26 (V): C 177.913 177.913 177.612 0.301 RESID 26 (V): CA 67.519 67.519 66.749 0.770 RESID 26 (V): CB 30.781 30.781 31.436 -0.655 RESID 26 (V): H 7.850 7.850 8.035 -0.185 RESID 27 (R): N 117.510 117.510 119.319 -1.809 RESID 27 (R): HA 4.307 4.307 4.104 0.203 RESID 27 (R): C 179.974 179.974 178.778 1.196 RESID 27 (R): CA 59.104 59.104 59.545 -0.441 RESID 27 (R): CB 31.290 31.290 30.028 1.262 RESID 27 (R): H 8.626 8.626 8.425 0.201 RESID 28 (A): N 122.219 122.219 122.330 -0.111 RESID 28 (A): HA 4.004 4.004 3.990 0.014 RESID 28 (A): C 179.830 179.830 179.510 0.320 RESID 28 (A): CA 55.187 55.187 55.237 -0.050 RESID 28 (A): CB 17.680 17.680 18.354 -0.674 RESID 28 (A): H 7.729 7.729 8.108 -0.379 RESID 29 (R): N 118.597 118.597 118.196 0.401 RESID 29 (R): HA 4.073 4.073 4.215 -0.142 RESID 29 (R): C 179.777 179.777 179.086 0.691 RESID 29 (R): CA 58.730 58.730 58.997 -0.267 RESID 29 (R): CB 30.472 30.472 30.180 0.292 RESID 29 (R): H 7.724 7.724 7.979 -0.255 RESID 30 (I): N 120.180 120.180 120.683 -0.503 RESID 30 (I): HA 3.372 3.372 3.690 -0.318 RESID 30 (I): C 177.651 177.651 177.622 0.029 RESID 30 (I): CA 65.438 65.438 64.912 0.526 RESID 30 (I): CB 36.969 36.969 37.776 -0.807 RESID 30 (I): H 8.083 8.083 8.010 0.073 RESID 31 (Q): N 122.801 122.801 120.639 2.162 RESID 31 (Q): HA 3.718 3.718 3.984 -0.266 RESID 31 (Q): C 178.407 178.407 178.234 0.173 RESID 31 (Q): CA 59.638 59.638 59.070 0.568 RESID 31 (Q): CB 27.647 27.647 27.979 -0.332 RESID 31 (Q): H 8.402 8.402 8.281 0.121 RESID 32 (D): N 119.437 119.437 118.149 1.288 RESID 32 (D): HA 4.224 4.224 4.422 -0.198 RESID 32 (D): C 177.293 177.293 177.794 -0.501 RESID 32 (D): CA 57.121 57.121 56.526 0.595 RESID 32 (D): CB 41.061 41.061 40.602 0.459 RESID 32 (D): H 7.927 7.927 7.997 -0.070 RESID 33 (R): N 115.830 115.830 117.956 -2.126 RESID 33 (R): HA 4.157 4.157 4.494 -0.337 RESID 33 (R): C 177.476 177.476 178.308 -0.832 RESID 33 (R): CA 57.189 57.189 56.957 0.232 RESID 33 (R): CB 30.945 30.945 31.113 -0.169 RESID 33 (R): H 7.483 7.483 7.809 -0.326 RESID 34 (E): N 114.542 114.542 118.965 -4.423 RESID 34 (E): HA 4.338 4.338 4.280 0.058 RESID 34 (E): C 177.414 177.414 177.263 0.151 RESID 34 (E): CA 55.521 55.521 56.899 -1.378 RESID 34 (E): CB 32.594 32.594 30.590 2.004 RESID 34 (E): H 8.494 8.494 8.451 0.043 RESID 35 (G): N 109.092 109.092 106.500 2.592 RESID 35 (G): C 173.805 173.805 174.138 -0.333 RESID 35 (G): CA 46.044 46.044 45.013 1.031 RESID 35 (G): H 8.185 8.185 7.784 0.401 RESID 36 (I): N 119.935 119.935 121.371 -1.436 RESID 36 (I): C 173.237 173.237 174.116 -0.879 RESID 36 (I): CA 57.537 57.537 56.664 0.873 RESID 36 (I): CB 40.384 40.384 37.512 2.872 RESID 36 (I): H 6.068 6.068 7.724 -1.656 RESID 38 (P): HA 3.919 3.919 4.244 -0.325 RESID 38 (P): C 177.523 177.523 177.718 -0.195 RESID 38 (P): CA 65.763 65.763 65.299 0.464 RESID 38 (P): CB 32.570 32.570 31.993 0.577 RESID 39 (D): N 113.259 113.259 117.134 -3.875 RESID 39 (D): HA 4.268 4.268 4.543 -0.275 RESID 39 (D): C 176.487 176.487 178.357 -1.870 RESID 39 (D): CA 55.361 55.361 56.698 -1.337 RESID 39 (D): CB 39.701 39.701 40.150 -0.449 RESID 39 (D): H 8.301 8.301 8.913 -0.612 RESID 40 (Q): N 116.910 116.910 117.940 -1.030 RESID 40 (Q): HA 4.309 4.309 4.395 -0.086 RESID 40 (Q): C 175.138 175.138 175.949 -0.811 RESID 40 (Q): CA 55.634 55.634 56.263 -0.629 RESID 40 (Q): CB 30.061 30.061 30.343 -0.282 RESID 40 (Q): H 7.750 7.750 8.055 -0.305 RESID 41 (Q): N 118.112 118.112 119.365 -1.253 RESID 41 (Q): HA 4.282 4.282 4.288 -0.006 RESID 41 (Q): C 175.382 175.382 175.760 -0.378 RESID 41 (Q): CA 55.656 55.656 56.556 -0.900 RESID 41 (Q): CB 31.208 31.208 29.576 1.632 RESID 41 (Q): H 7.353 7.353 7.605 -0.252 RESID 42 (R): N 123.915 123.915 122.759 1.156 RESID 42 (R): HA 4.369 4.369 4.633 -0.264 RESID 42 (R): C 173.501 173.501 174.354 -0.853 RESID 42 (R): CA 54.678 54.678 53.769 0.909 RESID 42 (R): CB 31.434 31.434 32.154 -0.720 RESID 42 (R): H 8.710 8.710 8.533 0.177 RESID 43 (L): N 124.217 124.217 126.062 -1.845 RESID 43 (L): HA 5.170 5.170 5.279 -0.109 RESID 43 (L): C 175.293 175.293 175.963 -0.670 RESID 43 (L): CA 52.916 52.916 53.881 -0.965 RESID 43 (L): CB 45.962 45.962 43.820 2.142 RESID 43 (L): H 8.565 8.565 8.794 -0.229 RESID 44 (I): N 122.043 122.043 121.768 0.275 RESID 44 (I): HA 4.802 4.802 4.783 0.019 RESID 44 (I): C 175.437 175.437 174.219 1.218 RESID 44 (I): CA 58.829 58.829 60.117 -1.288 RESID 44 (I): CB 40.949 40.949 41.632 -0.683 RESID 44 (I): H 9.029 9.029 9.186 -0.157 RESID 45 (F): N 124.468 124.468 126.725 -2.257 RESID 45 (F): HA 5.042 5.042 5.029 0.013 RESID 45 (F): C 174.454 174.454 174.850 -0.396 RESID 45 (F): CA 56.217 56.217 57.094 -0.877 RESID 45 (F): CB 43.314 43.314 42.559 0.755 RESID 45 (F): H 8.749 8.749 8.948 -0.199 RESID 46 (A): N 133.393 133.393 129.671 3.722 RESID 46 (A): HA 3.557 3.557 3.704 -0.147 RESID 46 (A): C 177.125 177.125 177.236 -0.111 RESID 46 (A): CA 52.449 52.449 52.725 -0.276 RESID 46 (A): CB 16.302 16.302 16.775 -0.473 RESID 46 (A): H 8.969 8.969 8.616 0.353 RESID 47 (G): N 102.291 102.291 103.750 -1.459 RESID 47 (G): C 173.527 173.527 174.254 -0.727 RESID 47 (G): CA 45.289 45.289 44.946 0.343 RESID 47 (G): H 7.904 7.904 8.388 -0.484 RESID 48 (R): N 121.697 121.697 121.970 -0.273 RESID 48 (R): HA 4.483 4.483 4.569 -0.086 RESID 48 (R): C 174.250 174.250 175.034 -0.784 RESID 48 (R): CA 54.536 54.536 54.686 -0.150 RESID 48 (R): CB 32.334 32.334 31.851 0.483 RESID 48 (R): H 7.942 7.942 7.770 0.172 RESID 49 (Q): N 123.423 123.423 126.483 -3.060 RESID 49 (Q): HA 4.433 4.433 4.400 0.033 RESID 49 (Q): C 175.217 175.217 175.110 0.107 RESID 49 (Q): CA 55.824 55.824 56.629 -0.805 RESID 49 (Q): CB 29.378 29.378 29.282 0.096 RESID 49 (Q): H 8.588 8.588 8.688 -0.100 RESID 50 (L): N 124.828 124.828 127.744 -2.916 RESID 50 (L): HA 3.896 3.896 4.031 -0.135 RESID 50 (L): C 176.680 176.680 175.854 0.826 RESID 50 (L): CA 54.287 54.287 53.750 0.537 RESID 50 (L): CB 41.317 41.317 42.560 -1.243 RESID 50 (L): H 8.444 8.444 8.631 -0.187 RESID 51 (E): N 123.313 123.313 122.408 0.905 RESID 51 (E): HA 4.452 4.452 4.484 -0.032 RESID 51 (E): C 174.438 174.438 176.959 -2.521 RESID 51 (E): CA 54.942 54.942 55.167 -0.225 RESID 51 (E): CB 32.217 32.217 31.697 0.520 RESID 51 (E): H 8.250 8.250 8.760 -0.510 RESID 52 (D): N 119.305 119.305 127.659 -8.354 RESID 52 (D): C 177.576 177.576 177.435 0.141 RESID 52 (D): CA 55.439 55.439 57.013 -1.574 RESID 52 (D): CB 40.374 40.374 40.634 -0.260 RESID 52 (D): H 8.285 8.285 8.860 -0.575 RESID 53 (G): C 174.245 174.245 174.259 -0.014 RESID 53 (G): CA 44.983 44.983 44.719 0.264 RESID 54 (R): N 118.866 118.866 120.051 -1.185 RESID 54 (R): HA 4.662 4.662 4.794 -0.132 RESID 54 (R): C 175.360 175.360 175.478 -0.118 RESID 54 (R): CA 53.905 53.905 54.719 -0.814 RESID 54 (R): CB 33.560 33.560 33.284 0.276 RESID 54 (R): H 7.236 7.236 7.631 -0.395 RESID 55 (T): N 109.932 109.932 111.541 -1.609 RESID 55 (T): HA 5.082 5.082 5.091 -0.009 RESID 55 (T): C 176.366 176.366 176.657 -0.291 RESID 55 (T): CA 59.655 59.655 59.562 0.093 RESID 55 (T): CB 72.290 72.290 71.562 0.728 RESID 55 (T): H 8.876 8.876 9.081 -0.205 RESID 56 (L): N 118.277 118.277 121.529 -3.252 RESID 56 (L): HA 3.910 3.910 3.953 -0.043 RESID 56 (L): C 180.572 180.572 178.764 1.808 RESID 56 (L): CA 58.753 58.753 58.189 0.564 RESID 56 (L): CB 40.221 40.221 41.447 -1.226 RESID 56 (L): H 8.077 8.077 8.869 -0.792 RESID 57 (S): N 113.377 113.377 114.284 -0.907 RESID 57 (S): HA 4.103 4.103 4.216 -0.113 RESID 57 (S): C 178.080 178.080 177.017 1.063 RESID 57 (S): CA 61.041 61.041 61.252 -0.211 RESID 57 (S): CB 62.472 62.472 62.059 0.413 RESID 57 (S): H 8.339 8.339 8.559 -0.220 RESID 58 (D): N 124.332 124.332 122.151 2.181 RESID 58 (D): HA 4.167 4.167 4.348 -0.181 RESID 58 (D): C 177.173 177.173 176.259 0.914 RESID 58 (D): CA 57.445 57.445 56.311 1.134 RESID 58 (D): CB 40.287 40.287 40.292 -0.005 RESID 58 (D): H 7.789 7.789 7.969 -0.180 RESID 59 (Y): N 115.807 115.807 115.232 0.575 RESID 59 (Y): HA 4.455 4.455 4.573 -0.118 RESID 59 (Y): C 174.445 174.445 174.719 -0.274 RESID 59 (Y): CA 58.351 58.351 57.725 0.626 RESID 59 (Y): CB 39.887 39.887 38.666 1.221 RESID 59 (Y): H 7.183 7.183 7.288 -0.105 RESID 60 (N): N 115.490 115.490 115.221 0.269 RESID 60 (N): HA 4.216 4.216 4.361 -0.145 RESID 60 (N): C 173.986 173.986 174.416 -0.430 RESID 60 (N): CA 54.193 54.193 54.403 -0.210 RESID 60 (N): CB 37.215 37.215 36.704 0.511 RESID 60 (N): H 8.041 8.041 7.804 0.237 RESID 61 (I): N 118.811 118.811 119.826 -1.015 RESID 61 (I): HA 3.159 3.159 3.651 -0.492 RESID 61 (I): C 174.202 174.202 175.939 -1.737 RESID 61 (I): CA 62.449 62.449 60.866 1.583 RESID 61 (I): CB 36.592 36.592 36.264 0.328 RESID 61 (I): H 7.016 7.016 8.065 -1.049 RESID 62 (Q): N 124.972 124.972 126.261 -1.289 RESID 62 (Q): HA 4.381 4.381 4.495 -0.114 RESID 62 (Q): C 175.245 175.245 175.594 -0.349 RESID 62 (Q): CA 53.510 53.510 54.081 -0.571 RESID 62 (Q): CB 31.806 31.806 30.582 1.224 RESID 62 (Q): H 7.486 7.486 8.331 -0.845 RESID 63 (R): N 120.380 120.380 120.586 -0.206 RESID 63 (R): HA 3.827 3.827 4.180 -0.353 RESID 63 (R): C 175.804 175.804 176.953 -1.149 RESID 63 (R): CA 57.696 57.696 57.592 0.104 RESID 63 (R): CB 30.032 30.032 30.691 -0.659 RESID 63 (R): H 8.331 8.331 8.478 -0.147 RESID 64 (E): N 115.308 115.308 122.416 -7.108 RESID 64 (E): HA 3.177 3.177 4.212 -1.035 RESID 64 (E): C 175.039 175.039 175.556 -0.517 RESID 64 (E): CA 58.743 58.743 57.745 0.998 RESID 64 (E): CB 25.967 25.967 28.476 -2.509 RESID 64 (E): H 9.208 9.208 9.042 0.166 RESID 65 (S): N 115.356 115.356 113.028 2.328 RESID 65 (S): HA 4.481 4.481 4.651 -0.170 RESID 65 (S): C 171.932 171.932 174.070 -2.138 RESID 65 (S): CA 61.046 61.046 58.667 2.379 RESID 65 (S): CB 64.853 64.853 64.594 0.259 RESID 65 (S): H 7.687 7.687 7.748 -0.061 RESID 66 (T): N 117.478 117.478 118.112 -0.634 RESID 66 (T): HA 5.113 5.113 5.159 -0.046 RESID 66 (T): C 173.387 173.387 174.060 -0.673 RESID 66 (T): CA 62.424 62.424 62.432 -0.008 RESID 66 (T): CB 70.200 70.200 69.348 0.852 RESID 66 (T): H 8.593 8.593 8.566 0.027 RESID 67 (L): N 127.755 127.755 128.170 -0.415 RESID 67 (L): HA 4.932 4.932 4.855 0.077 RESID 67 (L): C 175.084 175.084 175.521 -0.437 RESID 67 (L): CA 53.671 53.671 54.407 -0.736 RESID 67 (L): CB 44.098 44.098 43.969 0.129 RESID 67 (L): H 9.288 9.288 9.393 -0.105 RESID 68 (H): N 119.986 119.986 122.508 -2.522 RESID 68 (H): HA 4.915 4.915 4.989 -0.074 RESID 68 (H): C 174.005 174.005 173.527 0.478 RESID 68 (H): CA 56.008 56.008 54.496 1.512 RESID 68 (H): CB 32.658 32.658 32.277 0.381 RESID 68 (H): H 9.097 9.097 9.193 -0.096 RESID 69 (L): N 123.932 123.932 129.213 -5.281 RESID 69 (L): HA 5.033 5.033 4.956 0.077 RESID 69 (L): C 175.250 175.250 174.789 0.461 RESID 69 (L): CA 53.927 53.927 53.414 0.513 RESID 69 (L): CB 43.657 43.657 44.250 -0.593 RESID 69 (L): H 8.031 8.031 8.478 -0.447 RESID 70 (V): N 123.453 123.453 128.379 -4.926 RESID 70 (V): HA 4.307 4.307 4.199 0.108 RESID 70 (V): C 174.236 174.236 174.271 -0.035 RESID 70 (V): CA 60.034 60.034 61.094 -1.060 RESID 70 (V): CB 35.108 35.108 34.858 0.250 RESID 70 (V): H 8.940 8.940 8.964 -0.024 RESID 71 (L): N 123.241 123.241 127.580 -4.339 RESID 71 (L): HA 4.601 4.601 4.351 0.250 RESID 71 (L): C 177.607 177.607 176.772 0.835 RESID 71 (L): CA 54.763 54.763 53.937 0.826 RESID 71 (L): CB 42.471 42.471 42.068 0.404 RESID 71 (L): H 8.155 8.155 8.456 -0.301 RESID 72 (R): N 123.839 123.839 126.582 -2.743 RESID 72 (R): HA 4.076 4.076 4.219 -0.143 RESID 72 (R): C 175.163 175.163 176.505 -1.342 RESID 72 (R): CA 55.909 55.909 56.977 -1.068 RESID 72 (R): CB 31.149 31.149 30.922 0.227 RESID 72 (R): H 8.365 8.365 8.579 -0.214 RESID 73 (L): N 124.497 124.497 126.545 -2.048 RESID 73 (L): HA 4.249 4.249 4.185 0.064 RESID 73 (L): C 177.192 177.192 176.877 0.315 RESID 73 (L): CA 54.640 54.640 55.968 -1.328 RESID 73 (L): CB 42.352 42.352 42.145 0.207 RESID 73 (L): H 8.219 8.219 8.522 -0.303 RESID 74 (R): N 122.174 122.174 118.966 3.208 RESID 74 (R): HA 4.134 4.134 4.346 -0.212 RESID 74 (R): C 176.717 176.717 176.111 0.606 RESID 74 (R): CA 56.554 56.554 56.172 0.383 RESID 74 (R): CB 30.421 30.421 30.842 -0.421 RESID 74 (R): H 8.334 8.334 7.811 0.523 RESID 75 (G): N 111.081 111.081 108.056 3.025 RESID 75 (G): C 173.443 173.443 173.313 0.130 RESID 75 (G): CA 45.126 45.126 44.321 0.805 RESID 75 (G): H 8.367 8.367 8.715 -0.348 N HA C CA CB H RESID 3 (I): 0.737 -0.508 -1.182 0.026 -0.004 -0.391 RESID 4 (F): -1.664 0.110 0.135 -0.991 -0.723 -0.389 RESID 5 (V): -1.460 -0.245 -0.278 -0.752 0.088 -0.126 RESID 6 (R): -0.584 -0.496 0.458 0.116 -1.849 -0.341 RESID 7 (T): -1.439 0.029 0.143 0.997 -0.506 -0.103 RESID 8 (L): 0.290 -0.183 1.053 0.763 0.108 0.365 RESID 9 (T): -3.068 0.063 -0.319 -0.410 -0.350 -0.154 RESID 10 (G): -1.538 ----- 0.311 0.296 ----- 0.174 RESID 11 (R): -0.538 -0.095 0.412 -0.253 -0.698 -0.516 RESID 12 (T): -0.853 0.049 0.315 0.325 0.415 0.224 RESID 13 (I): -5.121 0.086 -0.368 -0.650 0.758 0.103 RESID 14 (T): -4.137 0.179 -0.161 -0.320 0.497 -0.056 RESID 15 (L): -1.493 -0.108 -1.346 -0.342 1.447 -0.145 RESID 16 (E): -2.169 0.304 0.409 -1.010 -0.620 -0.528 RESID 17 (V): -1.550 -0.104 -0.657 -0.826 -0.164 0.172 RESID 18 (E): -0.662 ----- 1.290 -0.013 -0.939 -0.019 RESID 19 (P): ----- -0.210 -1.895 -0.358 -0.229 ----- RESID 20 (S): -4.099 -0.090 0.570 -1.020 0.630 -1.387 RESID 21 (D): -0.605 -0.319 0.333 1.125 -1.166 -0.105 RESID 22 (T): -3.471 0.029 0.487 -1.604 0.471 -0.443 RESID 23 (I): -2.036 ----- 0.785 -0.341 -1.475 -0.555 RESID 24 (E): ----- -0.057 0.693 0.396 -1.782 ----- RESID 25 (N): 4.198 -0.083 -0.268 0.237 0.401 -0.244 RESID 26 (V): 1.128 -0.321 0.301 0.770 -0.655 -0.185 RESID 27 (R): -1.809 0.203 1.196 -0.441 1.262 0.201 RESID 28 (A): -0.111 0.014 0.320 -0.050 -0.674 -0.379 RESID 29 (R): 0.401 -0.142 0.691 -0.267 0.292 -0.255 RESID 30 (I): -0.503 -0.318 0.029 0.526 -0.807 0.073 RESID 31 (Q): 2.162 -0.266 0.173 0.568 -0.332 0.121 RESID 32 (D): 1.288 -0.198 -0.501 0.595 0.459 -0.070 RESID 33 (R): -2.126 -0.337 -0.832 0.232 -0.169 -0.326 RESID 34 (E): -4.423 0.058 0.151 -1.378 2.004 0.043 RESID 35 (G): 2.592 ----- -0.333 1.031 ----- 0.401 RESID 36 (I): -1.436 ----- -0.879 0.873 2.872 -1.656 RESID 38 (P): ----- -0.325 -0.195 0.464 0.577 ----- RESID 39 (D): -3.875 -0.275 -1.870 -1.337 -0.449 -0.612 RESID 40 (Q): -1.030 -0.086 -0.811 -0.629 -0.282 -0.305 RESID 41 (Q): -1.253 -0.006 -0.378 -0.900 1.632 -0.252 RESID 42 (R): 1.156 -0.264 -0.853 0.909 -0.720 0.177 RESID 43 (L): -1.845 -0.109 -0.670 -0.965 2.142 -0.229 RESID 44 (I): 0.275 0.019 1.218 -1.288 -0.683 -0.157 RESID 45 (F): -2.257 0.013 -0.396 -0.877 0.755 -0.199 RESID 46 (A): 3.722 -0.147 -0.111 -0.276 -0.473 0.353 RESID 47 (G): -1.459 ----- -0.727 0.343 ----- -0.484 RESID 48 (R): -0.273 -0.086 -0.784 -0.150 0.483 0.172 RESID 49 (Q): -3.060 0.033 0.107 -0.805 0.096 -0.100 RESID 50 (L): -2.916 -0.135 0.826 0.537 -1.243 -0.187 RESID 51 (E): 0.905 -0.032 -2.521 -0.225 0.520 -0.510 RESID 52 (D): -8.354 ----- 0.141 -1.574 -0.260 -0.575 RESID 53 (G): ----- ----- -0.014 0.264 ----- ----- RESID 54 (R): -1.185 -0.132 -0.118 -0.814 0.276 -0.395 RESID 55 (T): -1.609 -0.009 -0.291 0.093 0.728 -0.205 RESID 56 (L): -3.252 -0.043 1.808 0.564 -1.226 -0.792 RESID 57 (S): -0.907 -0.113 1.063 -0.211 0.413 -0.220 RESID 58 (D): 2.181 -0.181 0.914 1.134 -0.005 -0.180 RESID 59 (Y): 0.575 -0.118 -0.274 0.626 1.221 -0.105 RESID 60 (N): 0.269 -0.145 -0.430 -0.210 0.511 0.237 RESID 61 (I): -1.015 -0.492 -1.737 1.583 0.328 -1.049 RESID 62 (Q): -1.289 -0.114 -0.349 -0.571 1.224 -0.845 RESID 63 (R): -0.206 -0.353 -1.149 0.104 -0.659 -0.147 RESID 64 (E): -7.108 -1.035 -0.517 0.998 -2.509 0.166 RESID 65 (S): 2.328 -0.170 -2.138 2.379 0.259 -0.061 RESID 66 (T): -0.634 -0.046 -0.673 -0.008 0.852 0.027 RESID 67 (L): -0.415 0.077 -0.437 -0.736 0.129 -0.105 RESID 68 (H): -2.522 -0.074 0.478 1.512 0.381 -0.096 RESID 69 (L): -5.281 0.077 0.461 0.513 -0.593 -0.447 RESID 70 (V): -4.926 0.108 -0.035 -1.060 0.250 -0.024 RESID 71 (L): -4.339 0.250 0.835 0.826 0.404 -0.301 RESID 72 (R): -2.743 -0.143 -1.342 -1.068 0.227 -0.214 RESID 73 (L): -2.048 0.064 0.315 -1.328 0.207 -0.303 RESID 74 (R): 3.208 -0.212 0.606 0.383 -0.421 0.523 RESID 75 (G): 3.025 ----- 0.130 0.805 ----- -0.348 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 69 Average Difference: 1.189 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 74 Average Difference: 0.085 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 73 Average Difference: 0.114 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 73 Average Difference: 0.025 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 68 Average Difference: -0.009 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 69 Average Difference: 0.202 +/- 0.380 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 124.604 -0.969 RESID 2 (Q): HA 4.945 4.945 5.468 -0.523 RESID 2 (Q): C 175.532 175.532 174.995 0.537 RESID 2 (Q): CA 55.409 55.409 54.060 1.349 RESID 2 (Q): CB 30.178 30.178 32.630 -2.452 RESID 2 (Q): H 8.758 8.758 8.365 0.393 RESID 3 (I): N 115.778 115.778 115.183 0.595 RESID 3 (I): HA 4.063 4.063 4.548 -0.485 RESID 3 (I): C 172.370 172.370 173.683 -1.313 RESID 3 (I): CA 59.419 59.419 59.472 -0.053 RESID 3 (I): CB 41.887 41.887 41.647 0.241 RESID 3 (I): H 8.332 8.332 8.724 -0.392 RESID 4 (F): N 118.678 118.678 120.179 -1.501 RESID 4 (F): HA 5.520 5.520 5.544 -0.024 RESID 4 (F): C 175.137 175.137 175.285 -0.148 RESID 4 (F): CA 54.970 54.970 56.005 -1.035 RESID 4 (F): CB 41.073 41.073 41.694 -0.621 RESID 4 (F): H 8.530 8.530 8.917 -0.387 RESID 5 (V): N 120.916 120.916 120.861 0.055 RESID 5 (V): HA 4.687 4.687 4.927 -0.240 RESID 5 (V): C 174.525 174.525 175.091 -0.566 RESID 5 (V): CA 60.407 60.407 61.072 -0.665 RESID 5 (V): CB 33.966 33.966 34.710 -0.744 RESID 5 (V): H 9.109 9.109 9.224 -0.115 RESID 6 (R): N 128.471 128.471 126.802 1.669 RESID 6 (R): HA 4.951 4.951 5.320 -0.369 RESID 6 (R): C 176.473 176.473 176.571 -0.098 RESID 6 (R): CA 54.545 54.545 54.561 -0.016 RESID 6 (R): CB 31.226 31.226 31.560 -0.334 RESID 6 (R): H 8.931 8.931 9.115 -0.184 RESID 7 (T): N 117.140 117.140 117.412 -0.272 RESID 7 (T): HA 4.648 4.648 4.382 0.266 RESID 7 (T): C 176.629 176.629 176.316 0.313 RESID 7 (T): CA 60.971 60.971 61.103 -0.132 RESID 7 (T): CB 70.259 70.259 70.055 0.204 RESID 7 (T): H 8.670 8.670 8.840 -0.170 RESID 8 (L): N 120.643 120.643 120.675 -0.032 RESID 8 (L): HA 4.118 4.118 4.245 -0.127 RESID 8 (L): C 178.830 178.830 177.275 1.555 RESID 8 (L): CA 57.619 57.619 57.127 0.492 RESID 8 (L): CB 41.881 41.881 42.017 -0.136 RESID 8 (L): H 9.002 9.002 8.568 0.434 RESID 9 (T): N 105.578 105.578 107.919 -2.341 RESID 9 (T): HA 4.429 4.429 4.300 0.129 RESID 9 (T): C 175.393 175.393 175.342 0.051 RESID 9 (T): CA 61.346 61.346 62.381 -1.035 RESID 9 (T): CB 69.219 69.219 69.423 -0.204 RESID 9 (T): H 7.500 7.500 7.449 0.051 RESID 10 (G): N 109.475 109.475 111.151 -1.676 RESID 10 (G): C 173.877 173.877 173.989 -0.112 RESID 10 (G): CA 45.130 45.130 44.911 0.219 RESID 10 (G): H 7.781 7.781 7.924 -0.143 RESID 11 (R): N 120.940 120.940 121.693 -0.753 RESID 11 (R): HA 4.244 4.244 4.326 -0.082 RESID 11 (R): C 175.467 175.467 174.901 0.566 RESID 11 (R): CA 56.011 56.011 56.718 -0.707 RESID 11 (R): CB 30.820 30.820 31.437 -0.617 RESID 11 (R): H 7.098 7.098 7.621 -0.523 RESID 12 (T): N 120.414 120.414 120.399 0.015 RESID 12 (T): HA 5.051 5.051 5.352 -0.301 RESID 12 (T): C 174.290 174.290 174.598 -0.308 RESID 12 (T): CA 62.090 62.090 61.655 0.435 RESID 12 (T): CB 70.059 70.059 69.622 0.437 RESID 12 (T): H 8.600 8.600 8.242 0.358 RESID 13 (I): N 125.441 125.441 122.965 2.476 RESID 13 (I): HA 4.445 4.445 4.818 -0.373 RESID 13 (I): C 174.782 174.782 174.371 0.411 RESID 13 (I): CA 59.820 59.820 59.265 0.555 RESID 13 (I): CB 40.712 40.712 41.720 -1.008 RESID 13 (I): H 9.204 9.204 8.991 0.213 RESID 14 (T): N 120.088 120.088 119.538 0.550 RESID 14 (T): HA 4.894 4.894 5.030 -0.136 RESID 14 (T): C 173.625 173.625 173.752 -0.127 RESID 14 (T): CA 61.686 61.686 61.193 0.493 RESID 14 (T): CB 69.707 69.707 69.979 -0.272 RESID 14 (T): H 8.568 8.568 8.177 0.391 RESID 15 (L): N 125.924 125.924 127.021 -1.097 RESID 15 (L): HA 4.528 4.528 4.638 -0.110 RESID 15 (L): C 174.050 174.050 175.348 -1.298 RESID 15 (L): CA 53.150 53.150 53.422 -0.272 RESID 15 (L): CB 46.445 46.445 44.954 1.491 RESID 15 (L): H 8.682 8.682 8.931 -0.249 RESID 16 (E): N 123.280 123.280 124.844 -1.564 RESID 16 (E): HA 4.722 4.722 4.558 0.164 RESID 16 (E): C 175.933 175.933 175.517 0.416 RESID 16 (E): CA 54.968 54.968 55.982 -1.014 RESID 16 (E): CB 29.344 29.344 30.011 -0.667 RESID 16 (E): H 8.091 8.091 8.583 -0.492 RESID 17 (V): N 118.847 118.847 120.085 -1.238 RESID 17 (V): HA 4.599 4.599 4.527 0.072 RESID 17 (V): C 174.040 174.040 173.921 0.119 RESID 17 (V): CA 58.568 58.568 59.104 -0.536 RESID 17 (V): CB 35.917 35.917 35.488 0.429 RESID 17 (V): H 8.834 8.834 8.602 0.232 RESID 18 (E): N 119.485 119.485 119.457 0.028 RESID 18 (E): C 176.152 176.152 175.211 0.941 RESID 18 (E): CA 52.757 52.757 52.852 -0.095 RESID 18 (E): CB 30.527 30.527 31.302 -0.775 RESID 18 (E): H 8.506 8.506 8.066 0.440 RESID 19 (P): HA 3.961 3.961 4.246 -0.285 RESID 19 (P): C 175.090 175.090 176.982 -1.892 RESID 19 (P): CA 65.194 65.194 65.540 -0.346 RESID 19 (P): CB 31.706 31.706 32.191 -0.485 RESID 20 (S): N 103.878 103.878 107.588 -3.710 RESID 20 (S): HA 4.224 4.224 4.354 -0.130 RESID 20 (S): C 174.223 174.223 173.869 0.354 RESID 20 (S): CA 57.265 57.265 57.563 -0.298 RESID 20 (S): CB 63.366 63.366 62.680 0.686 RESID 20 (S): H 6.925 6.925 8.228 -1.303 RESID 21 (D): N 123.859 123.859 123.109 0.750 RESID 21 (D): HA 4.525 4.525 4.713 -0.188 RESID 21 (D): C 175.982 175.982 175.625 0.357 RESID 21 (D): CA 55.545 55.545 54.018 1.527 RESID 21 (D): CB 40.785 40.785 42.611 -1.825 RESID 21 (D): H 7.887 7.887 7.850 0.037 RESID 22 (T): N 109.042 109.042 115.500 -6.458 RESID 22 (T): HA 4.673 4.673 4.744 -0.071 RESID 22 (T): C 176.690 176.690 176.100 0.590 RESID 22 (T): CA 59.642 59.642 61.001 -1.359 RESID 22 (T): CB 71.029 71.029 70.487 0.542 RESID 22 (T): H 7.887 7.887 8.247 -0.360 RESID 23 (I): N 120.060 120.060 121.754 -1.694 RESID 23 (I): C 178.601 178.601 178.031 0.570 RESID 23 (I): CA 62.172 62.172 62.434 -0.262 RESID 23 (I): CB 34.572 34.572 36.365 -1.793 RESID 23 (I): H 8.405 8.405 8.789 -0.384 RESID 24 (E): HA 3.802 3.802 3.996 -0.194 RESID 24 (E): C 179.319 179.319 178.625 0.694 RESID 24 (E): CA 60.527 60.527 60.062 0.465 RESID 24 (E): CB 27.632 27.632 29.386 -1.754 RESID 25 (N): N 122.140 122.140 118.042 4.098 RESID 25 (N): HA 4.401 4.401 4.468 -0.067 RESID 25 (N): C 177.799 177.799 178.023 -0.224 RESID 25 (N): CA 56.158 56.158 55.905 0.253 RESID 25 (N): CB 38.476 38.476 38.114 0.362 RESID 25 (N): H 7.626 7.626 7.762 -0.136 RESID 26 (V): N 122.256 122.256 121.569 0.687 RESID 26 (V): HA 3.261 3.261 3.478 -0.217 RESID 26 (V): C 177.913 177.913 177.935 -0.022 RESID 26 (V): CA 67.519 67.519 67.072 0.447 RESID 26 (V): CB 30.781 30.781 31.649 -0.868 RESID 26 (V): H 7.850 7.850 7.613 0.237 RESID 27 (R): N 117.510 117.510 118.893 -1.383 RESID 27 (R): HA 4.307 4.307 4.128 0.179 RESID 27 (R): C 179.974 179.974 178.791 1.183 RESID 27 (R): CA 59.104 59.104 59.473 -0.369 RESID 27 (R): CB 31.290 31.290 30.039 1.251 RESID 27 (R): H 8.626 8.626 8.335 0.291 RESID 28 (A): N 122.219 122.219 122.803 -0.584 RESID 28 (A): HA 4.004 4.004 3.998 0.006 RESID 28 (A): C 179.830 179.830 179.442 0.388 RESID 28 (A): CA 55.187 55.187 55.252 -0.065 RESID 28 (A): CB 17.680 17.680 18.339 -0.659 RESID 28 (A): H 7.729 7.729 8.147 -0.418 RESID 29 (R): N 118.597 118.597 118.289 0.308 RESID 29 (R): HA 4.073 4.073 4.194 -0.121 RESID 29 (R): C 179.777 179.777 179.181 0.596 RESID 29 (R): CA 58.730 58.730 59.036 -0.306 RESID 29 (R): CB 30.472 30.472 30.147 0.325 RESID 29 (R): H 7.724 7.724 8.073 -0.349 RESID 30 (I): N 120.180 120.180 120.562 -0.382 RESID 30 (I): HA 3.372 3.372 3.675 -0.303 RESID 30 (I): C 177.651 177.651 177.383 0.268 RESID 30 (I): CA 65.438 65.438 65.238 0.200 RESID 30 (I): CB 36.969 36.969 37.847 -0.878 RESID 30 (I): H 8.083 8.083 7.949 0.134 RESID 31 (Q): N 122.801 122.801 120.308 2.493 RESID 31 (Q): HA 3.718 3.718 4.037 -0.319 RESID 31 (Q): C 178.407 178.407 178.749 -0.342 RESID 31 (Q): CA 59.638 59.638 58.944 0.694 RESID 31 (Q): CB 27.647 27.647 27.899 -0.252 RESID 31 (Q): H 8.402 8.402 8.259 0.143 RESID 32 (D): N 119.437 119.437 119.732 -0.295 RESID 32 (D): HA 4.224 4.224 4.489 -0.265 RESID 32 (D): C 177.293 177.293 177.578 -0.285 RESID 32 (D): CA 57.121 57.121 56.500 0.621 RESID 32 (D): CB 41.061 41.061 40.556 0.505 RESID 32 (D): H 7.927 7.927 7.936 -0.009 RESID 33 (R): N 115.830 115.830 117.175 -1.345 RESID 33 (R): HA 4.157 4.157 4.474 -0.317 RESID 33 (R): C 177.476 177.476 177.240 0.236 RESID 33 (R): CA 57.189 57.189 57.261 -0.072 RESID 33 (R): CB 30.945 30.945 32.090 -1.145 RESID 33 (R): H 7.483 7.483 7.725 -0.242 RESID 34 (E): N 114.542 114.542 115.958 -1.416 RESID 34 (E): HA 4.338 4.338 4.407 -0.069 RESID 34 (E): C 177.414 177.414 177.585 -0.171 RESID 34 (E): CA 55.521 55.521 56.314 -0.793 RESID 34 (E): CB 32.594 32.594 31.247 1.347 RESID 34 (E): H 8.494 8.494 8.290 0.204 RESID 35 (G): N 109.092 109.092 108.061 1.031 RESID 35 (G): C 173.805 173.805 174.314 -0.509 RESID 35 (G): CA 46.044 46.044 45.403 0.641 RESID 35 (G): H 8.185 8.185 8.134 0.051 RESID 36 (I): N 119.935 119.935 121.184 -1.249 RESID 36 (I): C 173.237 173.237 174.093 -0.856 RESID 36 (I): CA 57.537 57.537 56.725 0.812 RESID 36 (I): CB 40.384 40.384 37.785 2.599 RESID 36 (I): H 6.068 6.068 7.717 -1.649 RESID 38 (P): HA 3.919 3.919 4.161 -0.242 RESID 38 (P): C 177.523 177.523 178.453 -0.930 RESID 38 (P): CA 65.763 65.763 65.606 0.157 RESID 38 (P): CB 32.570 32.570 31.550 1.020 RESID 39 (D): N 113.259 113.259 115.945 -2.686 RESID 39 (D): HA 4.268 4.268 4.452 -0.184 RESID 39 (D): C 176.487 176.487 177.663 -1.176 RESID 39 (D): CA 55.361 55.361 56.632 -1.271 RESID 39 (D): CB 39.701 39.701 39.922 -0.221 RESID 39 (D): H 8.301 8.301 8.930 -0.629 RESID 40 (Q): N 116.910 116.910 117.213 -0.303 RESID 40 (Q): HA 4.309 4.309 4.474 -0.165 RESID 40 (Q): C 175.138 175.138 175.038 0.100 RESID 40 (Q): CA 55.634 55.634 54.938 0.696 RESID 40 (Q): CB 30.061 30.061 29.315 0.746 RESID 40 (Q): H 7.750 7.750 8.067 -0.317 RESID 41 (Q): N 118.112 118.112 118.769 -0.657 RESID 41 (Q): HA 4.282 4.282 5.078 -0.796 RESID 41 (Q): C 175.382 175.382 175.409 -0.027 RESID 41 (Q): CA 55.656 55.656 54.702 0.954 RESID 41 (Q): CB 31.208 31.208 31.785 -0.577 RESID 41 (Q): H 7.353 7.353 7.591 -0.238 RESID 42 (R): N 123.915 123.915 122.348 1.567 RESID 42 (R): HA 4.369 4.369 4.689 -0.320 RESID 42 (R): C 173.501 173.501 174.168 -0.667 RESID 42 (R): CA 54.678 54.678 54.010 0.668 RESID 42 (R): CB 31.434 31.434 32.563 -1.129 RESID 42 (R): H 8.710 8.710 8.841 -0.131 RESID 43 (L): N 124.217 124.217 125.801 -1.584 RESID 43 (L): HA 5.170 5.170 5.333 -0.163 RESID 43 (L): C 175.293 175.293 175.772 -0.479 RESID 43 (L): CA 52.916 52.916 53.912 -0.996 RESID 43 (L): CB 45.962 45.962 44.172 1.790 RESID 43 (L): H 8.565 8.565 8.908 -0.343 RESID 44 (I): N 122.043 122.043 121.168 0.875 RESID 44 (I): HA 4.802 4.802 4.832 -0.030 RESID 44 (I): C 175.437 175.437 174.331 1.106 RESID 44 (I): CA 58.829 58.829 60.131 -1.302 RESID 44 (I): CB 40.949 40.949 41.304 -0.355 RESID 44 (I): H 9.029 9.029 9.095 -0.066 RESID 45 (F): N 124.468 124.468 127.262 -2.794 RESID 45 (F): HA 5.042 5.042 5.113 -0.071 RESID 45 (F): C 174.454 174.454 174.866 -0.412 RESID 45 (F): CA 56.217 56.217 56.727 -0.510 RESID 45 (F): CB 43.314 43.314 42.551 0.763 RESID 45 (F): H 8.749 8.749 9.047 -0.298 RESID 46 (A): N 133.393 133.393 129.881 3.512 RESID 46 (A): HA 3.557 3.557 3.711 -0.154 RESID 46 (A): C 177.125 177.125 177.298 -0.173 RESID 46 (A): CA 52.449 52.449 52.638 -0.188 RESID 46 (A): CB 16.302 16.302 16.556 -0.254 RESID 46 (A): H 8.969 8.969 8.784 0.185 RESID 47 (G): N 102.291 102.291 103.623 -1.332 RESID 47 (G): C 173.527 173.527 174.157 -0.630 RESID 47 (G): CA 45.289 45.289 44.922 0.367 RESID 47 (G): H 7.904 7.904 8.477 -0.573 RESID 48 (R): N 121.697 121.697 121.893 -0.196 RESID 48 (R): HA 4.483 4.483 4.590 -0.107 RESID 48 (R): C 174.250 174.250 174.786 -0.536 RESID 48 (R): CA 54.536 54.536 54.909 -0.373 RESID 48 (R): CB 32.334 32.334 32.051 0.283 RESID 48 (R): H 7.942 7.942 7.765 0.177 RESID 49 (Q): N 123.423 123.423 126.649 -3.226 RESID 49 (Q): HA 4.433 4.433 4.418 0.015 RESID 49 (Q): C 175.217 175.217 175.138 0.079 RESID 49 (Q): CA 55.824 55.824 56.429 -0.605 RESID 49 (Q): CB 29.378 29.378 29.016 0.362 RESID 49 (Q): H 8.588 8.588 8.734 -0.146 RESID 50 (L): N 124.828 124.828 128.777 -3.949 RESID 50 (L): HA 3.896 3.896 3.970 -0.074 RESID 50 (L): C 176.680 176.680 175.738 0.942 RESID 50 (L): CA 54.287 54.287 53.958 0.329 RESID 50 (L): CB 41.317 41.317 42.300 -0.983 RESID 50 (L): H 8.444 8.444 8.850 -0.406 RESID 51 (E): N 123.313 123.313 120.208 3.105 RESID 51 (E): HA 4.452 4.452 4.631 -0.179 RESID 51 (E): C 174.438 174.438 175.710 -1.272 RESID 51 (E): CA 54.942 54.942 54.239 0.703 RESID 51 (E): CB 32.217 32.217 33.235 -1.018 RESID 51 (E): H 8.250 8.250 8.476 -0.226 RESID 52 (D): N 119.305 119.305 122.603 -3.298 RESID 52 (D): C 177.576 177.576 177.341 0.235 RESID 52 (D): CA 55.439 55.439 55.386 0.053 RESID 52 (D): CB 40.374 40.374 41.071 -0.697 RESID 52 (D): H 8.285 8.285 8.611 -0.326 RESID 53 (G): C 174.245 174.245 174.542 -0.297 RESID 53 (G): CA 44.983 44.983 44.984 -0.001 RESID 54 (R): N 118.866 118.866 121.150 -2.284 RESID 54 (R): HA 4.662 4.662 4.824 -0.162 RESID 54 (R): C 175.360 175.360 175.677 -0.317 RESID 54 (R): CA 53.905 53.905 53.713 0.192 RESID 54 (R): CB 33.560 33.560 31.790 1.770 RESID 54 (R): H 7.236 7.236 7.565 -0.329 RESID 55 (T): N 109.932 109.932 112.182 -2.250 RESID 55 (T): HA 5.082 5.082 5.034 0.048 RESID 55 (T): C 176.366 176.366 176.735 -0.369 RESID 55 (T): CA 59.655 59.655 59.880 -0.225 RESID 55 (T): CB 72.290 72.290 71.265 1.025 RESID 55 (T): H 8.876 8.876 8.808 0.068 RESID 56 (L): N 118.277 118.277 122.237 -3.960 RESID 56 (L): HA 3.910 3.910 4.008 -0.098 RESID 56 (L): C 180.572 180.572 178.805 1.767 RESID 56 (L): CA 58.753 58.753 58.465 0.288 RESID 56 (L): CB 40.221 40.221 41.127 -0.906 RESID 56 (L): H 8.077 8.077 8.847 -0.770 RESID 57 (S): N 113.377 113.377 114.162 -0.785 RESID 57 (S): HA 4.103 4.103 4.169 -0.066 RESID 57 (S): C 178.080 178.080 177.047 1.033 RESID 57 (S): CA 61.041 61.041 61.546 -0.505 RESID 57 (S): CB 62.472 62.472 62.526 -0.054 RESID 57 (S): H 8.339 8.339 8.588 -0.249 RESID 58 (D): N 124.332 124.332 122.012 2.320 RESID 58 (D): HA 4.167 4.167 4.347 -0.180 RESID 58 (D): C 177.173 177.173 176.409 0.764 RESID 58 (D): CA 57.445 57.445 56.413 1.032 RESID 58 (D): CB 40.287 40.287 40.321 -0.034 RESID 58 (D): H 7.789 7.789 8.088 -0.299 RESID 59 (Y): N 115.807 115.807 115.375 0.432 RESID 59 (Y): HA 4.455 4.455 4.563 -0.108 RESID 59 (Y): C 174.445 174.445 174.789 -0.344 RESID 59 (Y): CA 58.351 58.351 57.643 0.708 RESID 59 (Y): CB 39.887 39.887 38.175 1.712 RESID 59 (Y): H 7.183 7.183 7.273 -0.090 RESID 60 (N): N 115.490 115.490 115.596 -0.106 RESID 60 (N): HA 4.216 4.216 4.356 -0.140 RESID 60 (N): C 173.986 173.986 174.190 -0.204 RESID 60 (N): CA 54.193 54.193 54.654 -0.461 RESID 60 (N): CB 37.215 37.215 36.458 0.757 RESID 60 (N): H 8.041 8.041 7.872 0.169 RESID 61 (I): N 118.811 118.811 119.666 -0.855 RESID 61 (I): HA 3.159 3.159 3.633 -0.474 RESID 61 (I): C 174.202 174.202 175.052 -0.850 RESID 61 (I): CA 62.449 62.449 61.530 0.919 RESID 61 (I): CB 36.592 36.592 37.986 -1.394 RESID 61 (I): H 7.016 7.016 8.257 -1.240 RESID 62 (Q): N 124.972 124.972 125.748 -0.776 RESID 62 (Q): HA 4.381 4.381 4.604 -0.223 RESID 62 (Q): C 175.245 175.245 175.474 -0.229 RESID 62 (Q): CA 53.510 53.510 53.347 0.162 RESID 62 (Q): CB 31.806 31.806 31.411 0.395 RESID 62 (Q): H 7.486 7.486 8.367 -0.881 RESID 63 (R): N 120.380 120.380 120.346 0.034 RESID 63 (R): HA 3.827 3.827 4.176 -0.349 RESID 63 (R): C 175.804 175.804 176.952 -1.148 RESID 63 (R): CA 57.696 57.696 57.865 -0.169 RESID 63 (R): CB 30.032 30.032 30.635 -0.603 RESID 63 (R): H 8.331 8.331 8.421 -0.090 RESID 64 (E): N 115.308 115.308 122.645 -7.337 RESID 64 (E): HA 3.177 3.177 4.259 -1.082 RESID 64 (E): C 175.039 175.039 175.480 -0.441 RESID 64 (E): CA 58.743 58.743 57.789 0.954 RESID 64 (E): CB 25.967 25.967 27.995 -2.028 RESID 64 (E): H 9.208 9.208 9.060 0.148 RESID 65 (S): N 115.356 115.356 113.863 1.493 RESID 65 (S): HA 4.481 4.481 4.724 -0.243 RESID 65 (S): C 171.932 171.932 174.051 -2.119 RESID 65 (S): CA 61.046 61.046 58.949 2.098 RESID 65 (S): CB 64.853 64.853 65.139 -0.286 RESID 65 (S): H 7.687 7.687 7.655 0.032 RESID 66 (T): N 117.478 117.478 120.137 -2.659 RESID 66 (T): HA 5.113 5.113 4.701 0.412 RESID 66 (T): C 173.387 173.387 173.480 -0.093 RESID 66 (T): CA 62.424 62.424 61.901 0.523 RESID 66 (T): CB 70.200 70.200 69.579 0.621 RESID 66 (T): H 8.593 8.593 8.738 -0.145 RESID 67 (L): N 127.755 127.755 128.624 -0.869 RESID 67 (L): HA 4.932 4.932 4.823 0.109 RESID 67 (L): C 175.084 175.084 175.465 -0.381 RESID 67 (L): CA 53.671 53.671 53.975 -0.304 RESID 67 (L): CB 44.098 44.098 43.760 0.338 RESID 67 (L): H 9.288 9.288 9.143 0.145 RESID 68 (H): N 119.986 119.986 121.348 -1.362 RESID 68 (H): HA 4.915 4.915 4.859 0.056 RESID 68 (H): C 174.005 174.005 173.752 0.253 RESID 68 (H): CA 56.008 56.008 55.326 0.682 RESID 68 (H): CB 32.658 32.658 31.348 1.310 RESID 68 (H): H 9.097 9.097 9.192 -0.095 RESID 69 (L): N 123.932 123.932 127.572 -3.640 RESID 69 (L): HA 5.033 5.033 5.017 0.016 RESID 69 (L): C 175.250 175.250 175.281 -0.031 RESID 69 (L): CA 53.927 53.927 53.477 0.449 RESID 69 (L): CB 43.657 43.657 43.861 -0.204 RESID 69 (L): H 8.031 8.031 8.740 -0.709 RESID 70 (V): N 123.453 123.453 128.227 -4.774 RESID 70 (V): HA 4.307 4.307 4.355 -0.048 RESID 70 (V): C 174.236 174.236 174.441 -0.205 RESID 70 (V): CA 60.034 60.034 61.006 -0.972 RESID 70 (V): CB 35.108 35.108 33.287 1.821 RESID 70 (V): H 8.940 8.940 9.159 -0.219 RESID 71 (L): N 123.241 123.241 126.466 -3.225 RESID 71 (L): HA 4.601 4.601 4.895 -0.294 RESID 71 (L): C 177.607 177.607 177.020 0.587 RESID 71 (L): CA 54.763 54.763 53.759 1.004 RESID 71 (L): CB 42.471 42.471 43.240 -0.770 RESID 71 (L): H 8.155 8.155 8.651 -0.496 RESID 72 (R): N 123.839 123.839 123.860 -0.021 RESID 72 (R): HA 4.076 4.076 4.148 -0.072 RESID 72 (R): C 175.163 175.163 176.548 -1.385 RESID 72 (R): CA 55.909 55.909 57.999 -2.090 RESID 72 (R): CB 31.149 31.149 30.679 0.470 RESID 72 (R): H 8.365 8.365 8.523 -0.158 RESID 73 (L): N 124.497 124.497 120.875 3.622 RESID 73 (L): HA 4.249 4.249 4.256 -0.007 RESID 73 (L): C 177.192 177.192 176.663 0.529 RESID 73 (L): CA 54.640 54.640 54.923 -0.283 RESID 73 (L): CB 42.352 42.352 42.804 -0.452 RESID 73 (L): H 8.219 8.219 7.994 0.225 RESID 74 (R): N 122.174 122.174 127.566 -5.392 RESID 74 (R): HA 4.134 4.134 4.137 -0.003 RESID 74 (R): C 176.717 176.717 176.870 -0.153 RESID 74 (R): CA 56.554 56.554 57.602 -1.048 RESID 74 (R): CB 30.421 30.421 30.232 0.189 RESID 74 (R): H 8.334 8.334 8.769 -0.435 RESID 75 (G): N 111.081 111.081 114.160 -3.079 RESID 75 (G): C 173.443 173.443 174.161 -0.718 RESID 75 (G): CA 45.126 45.126 44.520 0.606 RESID 75 (G): H 8.367 8.367 8.868 -0.501 N HA C CA CB H RESID 3 (I): 0.595 -0.485 -1.313 -0.053 0.241 -0.392 RESID 4 (F): -1.501 -0.024 -0.148 -1.035 -0.621 -0.387 RESID 5 (V): 0.055 -0.240 -0.566 -0.665 -0.744 -0.115 RESID 6 (R): 1.669 -0.369 -0.098 -0.016 -0.334 -0.184 RESID 7 (T): -0.272 0.266 0.313 -0.132 0.204 -0.170 RESID 8 (L): -0.032 -0.127 1.555 0.492 -0.136 0.434 RESID 9 (T): -2.341 0.129 0.051 -1.035 -0.204 0.051 RESID 10 (G): -1.676 ----- -0.112 0.219 ----- -0.143 RESID 11 (R): -0.753 -0.082 0.566 -0.707 -0.617 -0.523 RESID 12 (T): 0.015 -0.301 -0.308 0.435 0.437 0.358 RESID 13 (I): 2.476 -0.373 0.411 0.555 -1.008 0.213 RESID 14 (T): 0.550 -0.136 -0.127 0.493 -0.272 0.391 RESID 15 (L): -1.097 -0.110 -1.298 -0.272 1.491 -0.249 RESID 16 (E): -1.564 0.164 0.416 -1.014 -0.667 -0.492 RESID 17 (V): -1.238 0.072 0.119 -0.536 0.429 0.232 RESID 18 (E): 0.028 ----- 0.941 -0.095 -0.775 0.440 RESID 19 (P): ----- -0.285 -1.892 -0.346 -0.485 ----- RESID 20 (S): -3.710 -0.130 0.354 -0.298 0.686 -1.303 RESID 21 (D): 0.750 -0.188 0.357 1.527 -1.825 0.037 RESID 22 (T): -6.458 -0.071 0.590 -1.359 0.542 -0.360 RESID 23 (I): -1.694 ----- 0.570 -0.262 -1.793 -0.384 RESID 24 (E): ----- -0.194 0.694 0.465 -1.754 ----- RESID 25 (N): 4.098 -0.067 -0.224 0.253 0.362 -0.136 RESID 26 (V): 0.687 -0.217 -0.022 0.447 -0.868 0.237 RESID 27 (R): -1.383 0.179 1.183 -0.369 1.251 0.291 RESID 28 (A): -0.584 0.006 0.388 -0.065 -0.659 -0.418 RESID 29 (R): 0.308 -0.121 0.596 -0.306 0.325 -0.349 RESID 30 (I): -0.382 -0.303 0.268 0.200 -0.878 0.134 RESID 31 (Q): 2.493 -0.319 -0.342 0.694 -0.252 0.143 RESID 32 (D): -0.295 -0.265 -0.285 0.621 0.505 -0.009 RESID 33 (R): -1.345 -0.317 0.236 -0.072 -1.145 -0.242 RESID 34 (E): -1.416 -0.069 -0.171 -0.793 1.347 0.204 RESID 35 (G): 1.031 ----- -0.509 0.641 ----- 0.051 RESID 36 (I): -1.249 ----- -0.856 0.812 2.599 -1.649 RESID 38 (P): ----- -0.242 -0.930 0.157 1.020 ----- RESID 39 (D): -2.686 -0.184 -1.176 -1.271 -0.221 -0.629 RESID 40 (Q): -0.303 -0.165 0.100 0.696 0.746 -0.317 RESID 41 (Q): -0.657 -0.796 -0.027 0.954 -0.577 -0.238 RESID 42 (R): 1.567 -0.320 -0.667 0.668 -1.129 -0.131 RESID 43 (L): -1.584 -0.163 -0.479 -0.996 1.790 -0.343 RESID 44 (I): 0.875 -0.030 1.106 -1.302 -0.355 -0.066 RESID 45 (F): -2.794 -0.071 -0.412 -0.510 0.763 -0.298 RESID 46 (A): 3.512 -0.154 -0.173 -0.188 -0.254 0.185 RESID 47 (G): -1.332 ----- -0.630 0.367 ----- -0.573 RESID 48 (R): -0.196 -0.107 -0.536 -0.373 0.283 0.177 RESID 49 (Q): -3.226 0.015 0.079 -0.605 0.362 -0.146 RESID 50 (L): -3.949 -0.074 0.942 0.329 -0.983 -0.406 RESID 51 (E): 3.105 -0.179 -1.272 0.703 -1.018 -0.226 RESID 52 (D): -3.298 ----- 0.235 0.053 -0.697 -0.326 RESID 53 (G): ----- ----- -0.297 -0.001 ----- ----- RESID 54 (R): -2.284 -0.162 -0.317 0.192 1.770 -0.329 RESID 55 (T): -2.250 0.048 -0.369 -0.225 1.025 0.068 RESID 56 (L): -3.960 -0.098 1.767 0.288 -0.906 -0.770 RESID 57 (S): -0.785 -0.066 1.033 -0.505 -0.054 -0.249 RESID 58 (D): 2.320 -0.180 0.764 1.032 -0.034 -0.299 RESID 59 (Y): 0.432 -0.108 -0.344 0.708 1.712 -0.090 RESID 60 (N): -0.106 -0.140 -0.204 -0.461 0.757 0.169 RESID 61 (I): -0.855 -0.474 -0.850 0.919 -1.394 -1.240 RESID 62 (Q): -0.776 -0.223 -0.229 0.162 0.395 -0.881 RESID 63 (R): 0.034 -0.349 -1.148 -0.169 -0.603 -0.090 RESID 64 (E): -7.337 -1.082 -0.441 0.954 -2.028 0.148 RESID 65 (S): 1.493 -0.243 -2.119 2.098 -0.286 0.032 RESID 66 (T): -2.659 0.412 -0.093 0.523 0.621 -0.145 RESID 67 (L): -0.869 0.109 -0.381 -0.304 0.338 0.145 RESID 68 (H): -1.362 0.056 0.253 0.682 1.310 -0.095 RESID 69 (L): -3.640 0.016 -0.031 0.449 -0.204 -0.709 RESID 70 (V): -4.774 -0.048 -0.205 -0.972 1.821 -0.219 RESID 71 (L): -3.225 -0.294 0.587 1.004 -0.770 -0.496 RESID 72 (R): -0.021 -0.072 -1.385 -2.090 0.470 -0.158 RESID 73 (L): 3.622 -0.007 0.529 -0.283 -0.452 0.225 RESID 74 (R): -5.392 -0.003 -0.153 -1.048 0.189 -0.435 RESID 75 (G): -3.079 ----- -0.718 0.606 ----- -0.501 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 69 Average Difference: 0.893 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: 0.108 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.736 ppm Count: 73 Average Difference: 0.087 +/- 0.736 ppm DATA CS_STAT_INFO CA RMS: 0.742 ppm Count: 73 Average Difference: -0.028 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 68 Average Difference: 0.054 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 69 Average Difference: 0.191 +/- 0.399 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 124.073 -0.438 RESID 2 (Q): HA 4.945 4.945 5.499 -0.554 RESID 2 (Q): C 175.532 175.532 175.157 0.375 RESID 2 (Q): CA 55.409 55.409 54.097 1.312 RESID 2 (Q): CB 30.178 30.178 32.077 -1.899 RESID 2 (Q): H 8.758 8.758 8.401 0.357 RESID 3 (I): N 115.778 115.778 115.905 -0.127 RESID 3 (I): HA 4.063 4.063 4.548 -0.485 RESID 3 (I): C 172.370 172.370 173.671 -1.301 RESID 3 (I): CA 59.419 59.419 59.441 -0.021 RESID 3 (I): CB 41.887 41.887 41.642 0.244 RESID 3 (I): H 8.332 8.332 8.719 -0.387 RESID 4 (F): N 118.678 118.678 120.837 -2.159 RESID 4 (F): HA 5.520 5.520 5.098 0.422 RESID 4 (F): C 175.137 175.137 174.826 0.311 RESID 4 (F): CA 54.970 54.970 56.361 -1.391 RESID 4 (F): CB 41.073 41.073 40.847 0.226 RESID 4 (F): H 8.530 8.530 8.953 -0.423 RESID 5 (V): N 120.916 120.916 124.473 -3.557 RESID 5 (V): HA 4.687 4.687 4.446 0.241 RESID 5 (V): C 174.525 174.525 174.934 -0.409 RESID 5 (V): CA 60.407 60.407 61.654 -1.247 RESID 5 (V): CB 33.966 33.966 32.807 1.159 RESID 5 (V): H 9.109 9.109 9.167 -0.058 RESID 6 (R): N 128.471 128.471 129.474 -1.003 RESID 6 (R): HA 4.951 4.951 5.000 -0.049 RESID 6 (R): C 176.473 176.473 176.109 0.364 RESID 6 (R): CA 54.545 54.545 54.644 -0.099 RESID 6 (R): CB 31.226 31.226 31.378 -0.152 RESID 6 (R): H 8.931 8.931 9.201 -0.270 RESID 7 (T): N 117.140 117.140 120.363 -3.223 RESID 7 (T): HA 4.648 4.648 4.394 0.254 RESID 7 (T): C 176.629 176.629 176.257 0.372 RESID 7 (T): CA 60.971 60.971 61.022 -0.051 RESID 7 (T): CB 70.259 70.259 70.047 0.212 RESID 7 (T): H 8.670 8.670 8.804 -0.134 RESID 8 (L): N 120.643 120.643 120.735 -0.092 RESID 8 (L): HA 4.118 4.118 4.238 -0.120 RESID 8 (L): C 178.830 178.830 177.338 1.492 RESID 8 (L): CA 57.619 57.619 57.280 0.339 RESID 8 (L): CB 41.881 41.881 41.943 -0.062 RESID 8 (L): H 9.002 9.002 8.558 0.444 RESID 9 (T): N 105.578 105.578 107.776 -2.198 RESID 9 (T): HA 4.429 4.429 4.314 0.115 RESID 9 (T): C 175.393 175.393 175.387 0.006 RESID 9 (T): CA 61.346 61.346 62.159 -0.813 RESID 9 (T): CB 69.219 69.219 68.987 0.232 RESID 9 (T): H 7.500 7.500 7.515 -0.015 RESID 10 (G): N 109.475 109.475 110.853 -1.378 RESID 10 (G): C 173.877 173.877 173.737 0.140 RESID 10 (G): CA 45.130 45.130 44.824 0.306 RESID 10 (G): H 7.781 7.781 7.879 -0.098 RESID 11 (R): N 120.940 120.940 121.754 -0.814 RESID 11 (R): HA 4.244 4.244 4.364 -0.120 RESID 11 (R): C 175.467 175.467 174.937 0.530 RESID 11 (R): CA 56.011 56.011 56.173 -0.162 RESID 11 (R): CB 30.820 30.820 31.466 -0.646 RESID 11 (R): H 7.098 7.098 7.561 -0.463 RESID 12 (T): N 120.414 120.414 121.952 -1.538 RESID 12 (T): HA 5.051 5.051 4.861 0.190 RESID 12 (T): C 174.290 174.290 174.289 0.001 RESID 12 (T): CA 62.090 62.090 63.024 -0.934 RESID 12 (T): CB 70.059 70.059 69.099 0.960 RESID 12 (T): H 8.600 8.600 8.445 0.155 RESID 13 (I): N 125.441 125.441 131.001 -5.560 RESID 13 (I): HA 4.445 4.445 4.317 0.128 RESID 13 (I): C 174.782 174.782 175.065 -0.283 RESID 13 (I): CA 59.820 59.820 60.356 -0.536 RESID 13 (I): CB 40.712 40.712 39.628 1.084 RESID 13 (I): H 9.204 9.204 9.083 0.121 RESID 14 (T): N 120.088 120.088 124.523 -4.435 RESID 14 (T): HA 4.894 4.894 4.670 0.224 RESID 14 (T): C 173.625 173.625 173.832 -0.207 RESID 14 (T): CA 61.686 61.686 62.140 -0.454 RESID 14 (T): CB 69.707 69.707 68.972 0.735 RESID 14 (T): H 8.568 8.568 8.605 -0.037 RESID 15 (L): N 125.924 125.924 127.516 -1.592 RESID 15 (L): HA 4.528 4.528 4.612 -0.084 RESID 15 (L): C 174.050 174.050 175.461 -1.411 RESID 15 (L): CA 53.150 53.150 53.445 -0.295 RESID 15 (L): CB 46.445 46.445 44.929 1.516 RESID 15 (L): H 8.682 8.682 8.752 -0.070 RESID 16 (E): N 123.280 123.280 125.970 -2.690 RESID 16 (E): HA 4.722 4.722 4.548 0.174 RESID 16 (E): C 175.933 175.933 175.447 0.486 RESID 16 (E): CA 54.968 54.968 56.011 -1.042 RESID 16 (E): CB 29.344 29.344 30.088 -0.744 RESID 16 (E): H 8.091 8.091 8.600 -0.509 RESID 17 (V): N 118.847 118.847 120.519 -1.672 RESID 17 (V): HA 4.599 4.599 4.798 -0.199 RESID 17 (V): C 174.040 174.040 174.446 -0.406 RESID 17 (V): CA 58.568 58.568 59.587 -1.020 RESID 17 (V): CB 35.917 35.917 35.942 -0.025 RESID 17 (V): H 8.834 8.834 8.729 0.105 RESID 18 (E): N 119.485 119.485 119.762 -0.277 RESID 18 (E): C 176.152 176.152 174.997 1.155 RESID 18 (E): CA 52.757 52.757 52.806 -0.049 RESID 18 (E): CB 30.527 30.527 31.285 -0.758 RESID 18 (E): H 8.506 8.506 8.777 -0.271 RESID 19 (P): HA 3.961 3.961 4.248 -0.287 RESID 19 (P): C 175.090 175.090 177.065 -1.975 RESID 19 (P): CA 65.194 65.194 65.494 -0.300 RESID 19 (P): CB 31.706 31.706 32.156 -0.449 RESID 20 (S): N 103.878 103.878 107.595 -3.717 RESID 20 (S): HA 4.224 4.224 4.349 -0.125 RESID 20 (S): C 174.223 174.223 173.979 0.244 RESID 20 (S): CA 57.265 57.265 57.934 -0.668 RESID 20 (S): CB 63.366 63.366 62.779 0.587 RESID 20 (S): H 6.925 6.925 8.261 -1.336 RESID 21 (D): N 123.859 123.859 124.514 -0.655 RESID 21 (D): HA 4.525 4.525 4.825 -0.300 RESID 21 (D): C 175.982 175.982 175.879 0.103 RESID 21 (D): CA 55.545 55.545 54.605 0.940 RESID 21 (D): CB 40.785 40.785 41.906 -1.121 RESID 21 (D): H 7.887 7.887 7.944 -0.057 RESID 22 (T): N 109.042 109.042 113.180 -4.138 RESID 22 (T): HA 4.673 4.673 4.675 -0.002 RESID 22 (T): C 176.690 176.690 176.228 0.462 RESID 22 (T): CA 59.642 59.642 61.380 -1.738 RESID 22 (T): CB 71.029 71.029 70.199 0.830 RESID 22 (T): H 7.887 7.887 8.384 -0.497 RESID 23 (I): N 120.060 120.060 122.189 -2.129 RESID 23 (I): C 178.601 178.601 177.701 0.900 RESID 23 (I): CA 62.172 62.172 62.815 -0.643 RESID 23 (I): CB 34.572 34.572 36.125 -1.553 RESID 23 (I): H 8.405 8.405 8.931 -0.526 RESID 24 (E): HA 3.802 3.802 3.859 -0.057 RESID 24 (E): C 179.319 179.319 178.611 0.708 RESID 24 (E): CA 60.527 60.527 60.138 0.389 RESID 24 (E): CB 27.632 27.632 29.419 -1.787 RESID 25 (N): N 122.140 122.140 117.975 4.165 RESID 25 (N): HA 4.401 4.401 4.487 -0.087 RESID 25 (N): C 177.799 177.799 178.067 -0.268 RESID 25 (N): CA 56.158 56.158 55.854 0.304 RESID 25 (N): CB 38.476 38.476 38.205 0.272 RESID 25 (N): H 7.626 7.626 7.864 -0.238 RESID 26 (V): N 122.256 122.256 121.363 0.893 RESID 26 (V): HA 3.261 3.261 3.506 -0.245 RESID 26 (V): C 177.913 177.913 177.840 0.073 RESID 26 (V): CA 67.519 67.519 66.997 0.522 RESID 26 (V): CB 30.781 30.781 31.507 -0.726 RESID 26 (V): H 7.850 7.850 8.062 -0.212 RESID 27 (R): N 117.510 117.510 118.984 -1.474 RESID 27 (R): HA 4.307 4.307 4.123 0.184 RESID 27 (R): C 179.974 179.974 178.727 1.247 RESID 27 (R): CA 59.104 59.104 59.507 -0.403 RESID 27 (R): CB 31.290 31.290 30.013 1.277 RESID 27 (R): H 8.626 8.626 8.407 0.219 RESID 28 (A): N 122.219 122.219 122.664 -0.445 RESID 28 (A): HA 4.004 4.004 3.990 0.014 RESID 28 (A): C 179.830 179.830 179.461 0.369 RESID 28 (A): CA 55.187 55.187 55.275 -0.088 RESID 28 (A): CB 17.680 17.680 18.326 -0.645 RESID 28 (A): H 7.729 7.729 8.063 -0.334 RESID 29 (R): N 118.597 118.597 118.469 0.128 RESID 29 (R): HA 4.073 4.073 4.193 -0.120 RESID 29 (R): C 179.777 179.777 179.249 0.528 RESID 29 (R): CA 58.730 58.730 59.094 -0.364 RESID 29 (R): CB 30.472 30.472 30.150 0.322 RESID 29 (R): H 7.724 7.724 7.998 -0.274 RESID 30 (I): N 120.180 120.180 120.612 -0.432 RESID 30 (I): HA 3.372 3.372 3.620 -0.248 RESID 30 (I): C 177.651 177.651 177.353 0.298 RESID 30 (I): CA 65.438 65.438 65.415 0.023 RESID 30 (I): CB 36.969 36.969 37.826 -0.857 RESID 30 (I): H 8.083 8.083 8.147 -0.064 RESID 31 (Q): N 122.801 122.801 120.643 2.158 RESID 31 (Q): HA 3.718 3.718 4.019 -0.301 RESID 31 (Q): C 178.407 178.407 178.719 -0.312 RESID 31 (Q): CA 59.638 59.638 58.970 0.668 RESID 31 (Q): CB 27.647 27.647 27.904 -0.257 RESID 31 (Q): H 8.402 8.402 8.273 0.129 RESID 32 (D): N 119.437 119.437 118.948 0.489 RESID 32 (D): HA 4.224 4.224 4.401 -0.177 RESID 32 (D): C 177.293 177.293 177.680 -0.387 RESID 32 (D): CA 57.121 57.121 56.675 0.446 RESID 32 (D): CB 41.061 41.061 40.503 0.558 RESID 32 (D): H 7.927 7.927 8.134 -0.207 RESID 33 (R): N 115.830 115.830 117.889 -2.059 RESID 33 (R): HA 4.157 4.157 4.488 -0.331 RESID 33 (R): C 177.476 177.476 178.245 -0.769 RESID 33 (R): CA 57.189 57.189 56.707 0.482 RESID 33 (R): CB 30.945 30.945 31.077 -0.132 RESID 33 (R): H 7.483 7.483 7.837 -0.354 RESID 34 (E): N 114.542 114.542 118.295 -3.753 RESID 34 (E): HA 4.338 4.338 4.210 0.128 RESID 34 (E): C 177.414 177.414 177.629 -0.215 RESID 34 (E): CA 55.521 55.521 57.132 -1.611 RESID 34 (E): CB 32.594 32.594 30.270 2.324 RESID 34 (E): H 8.494 8.494 8.617 -0.123 RESID 35 (G): N 109.092 109.092 107.228 1.864 RESID 35 (G): C 173.805 173.805 173.453 0.352 RESID 35 (G): CA 46.044 46.044 45.247 0.797 RESID 35 (G): H 8.185 8.185 8.111 0.074 RESID 36 (I): N 119.935 119.935 120.045 -0.110 RESID 36 (I): C 173.237 173.237 173.940 -0.703 RESID 36 (I): CA 57.537 57.537 56.718 0.819 RESID 36 (I): CB 40.384 40.384 37.943 2.441 RESID 36 (I): H 6.068 6.068 7.731 -1.663 RESID 38 (P): HA 3.919 3.919 4.135 -0.216 RESID 38 (P): C 177.523 177.523 178.357 -0.834 RESID 38 (P): CA 65.763 65.763 65.590 0.173 RESID 38 (P): CB 32.570 32.570 31.723 0.847 RESID 39 (D): N 113.259 113.259 116.642 -3.383 RESID 39 (D): HA 4.268 4.268 4.418 -0.150 RESID 39 (D): C 176.487 176.487 177.518 -1.031 RESID 39 (D): CA 55.361 55.361 57.109 -1.748 RESID 39 (D): CB 39.701 39.701 39.883 -0.181 RESID 39 (D): H 8.301 8.301 8.887 -0.586 RESID 40 (Q): N 116.910 116.910 115.496 1.414 RESID 40 (Q): HA 4.309 4.309 4.532 -0.223 RESID 40 (Q): C 175.138 175.138 174.805 0.333 RESID 40 (Q): CA 55.634 55.634 54.404 1.230 RESID 40 (Q): CB 30.061 30.061 28.192 1.869 RESID 40 (Q): H 7.750 7.750 8.138 -0.388 RESID 41 (Q): N 118.112 118.112 119.435 -1.323 RESID 41 (Q): HA 4.282 4.282 4.908 -0.626 RESID 41 (Q): C 175.382 175.382 174.920 0.462 RESID 41 (Q): CA 55.656 55.656 55.490 0.166 RESID 41 (Q): CB 31.208 31.208 31.002 0.206 RESID 41 (Q): H 7.353 7.353 7.651 -0.298 RESID 42 (R): N 123.915 123.915 121.190 2.725 RESID 42 (R): HA 4.369 4.369 4.695 -0.326 RESID 42 (R): C 173.501 173.501 174.228 -0.727 RESID 42 (R): CA 54.678 54.678 53.587 1.091 RESID 42 (R): CB 31.434 31.434 32.072 -0.638 RESID 42 (R): H 8.710 8.710 8.651 0.059 RESID 43 (L): N 124.217 124.217 127.356 -3.139 RESID 43 (L): HA 5.170 5.170 5.199 -0.029 RESID 43 (L): C 175.293 175.293 175.160 0.133 RESID 43 (L): CA 52.916 52.916 53.831 -0.915 RESID 43 (L): CB 45.962 45.962 45.210 0.752 RESID 43 (L): H 8.565 8.565 8.755 -0.190 RESID 44 (I): N 122.043 122.043 119.968 2.075 RESID 44 (I): HA 4.802 4.802 5.133 -0.331 RESID 44 (I): C 175.437 175.437 173.401 2.036 RESID 44 (I): CA 58.829 58.829 58.674 0.155 RESID 44 (I): CB 40.949 40.949 42.182 -1.233 RESID 44 (I): H 9.029 9.029 9.191 -0.162 RESID 45 (F): N 124.468 124.468 123.448 1.020 RESID 45 (F): HA 5.042 5.042 5.053 -0.011 RESID 45 (F): C 174.454 174.454 175.229 -0.775 RESID 45 (F): CA 56.217 56.217 57.017 -0.800 RESID 45 (F): CB 43.314 43.314 42.368 0.945 RESID 45 (F): H 8.749 8.749 8.769 -0.020 RESID 46 (A): N 133.393 133.393 130.800 2.593 RESID 46 (A): HA 3.557 3.557 3.746 -0.189 RESID 46 (A): C 177.125 177.125 176.944 0.181 RESID 46 (A): CA 52.449 52.449 52.779 -0.330 RESID 46 (A): CB 16.302 16.302 17.149 -0.847 RESID 46 (A): H 8.969 8.969 9.128 -0.159 RESID 47 (G): N 102.291 102.291 103.441 -1.150 RESID 47 (G): C 173.527 173.527 174.091 -0.564 RESID 47 (G): CA 45.289 45.289 44.846 0.443 RESID 47 (G): H 7.904 7.904 8.526 -0.622 RESID 48 (R): N 121.697 121.697 121.758 -0.061 RESID 48 (R): HA 4.483 4.483 4.573 -0.090 RESID 48 (R): C 174.250 174.250 174.928 -0.678 RESID 48 (R): CA 54.536 54.536 54.879 -0.343 RESID 48 (R): CB 32.334 32.334 31.935 0.399 RESID 48 (R): H 7.942 7.942 7.660 0.282 RESID 49 (Q): N 123.423 123.423 126.498 -3.075 RESID 49 (Q): HA 4.433 4.433 4.129 0.304 RESID 49 (Q): C 175.217 175.217 175.066 0.151 RESID 49 (Q): CA 55.824 55.824 56.568 -0.744 RESID 49 (Q): CB 29.378 29.378 28.829 0.549 RESID 49 (Q): H 8.588 8.588 8.694 -0.106 RESID 50 (L): N 124.828 124.828 127.637 -2.809 RESID 50 (L): HA 3.896 3.896 3.837 0.059 RESID 50 (L): C 176.680 176.680 176.096 0.584 RESID 50 (L): CA 54.287 54.287 53.811 0.476 RESID 50 (L): CB 41.317 41.317 42.377 -1.060 RESID 50 (L): H 8.444 8.444 8.201 0.243 RESID 51 (E): N 123.313 123.313 123.002 0.311 RESID 51 (E): HA 4.452 4.452 4.431 0.021 RESID 51 (E): C 174.438 174.438 176.931 -2.493 RESID 51 (E): CA 54.942 54.942 55.317 -0.375 RESID 51 (E): CB 32.217 32.217 31.504 0.713 RESID 51 (E): H 8.250 8.250 8.601 -0.351 RESID 52 (D): N 119.305 119.305 127.989 -8.684 RESID 52 (D): C 177.576 177.576 177.676 -0.100 RESID 52 (D): CA 55.439 55.439 57.105 -1.666 RESID 52 (D): CB 40.374 40.374 40.533 -0.159 RESID 52 (D): H 8.285 8.285 8.862 -0.577 RESID 53 (G): C 174.245 174.245 174.709 -0.464 RESID 53 (G): CA 44.983 44.983 45.012 -0.029 RESID 54 (R): N 118.866 118.866 119.590 -0.724 RESID 54 (R): HA 4.662 4.662 4.511 0.151 RESID 54 (R): C 175.360 175.360 175.654 -0.294 RESID 54 (R): CA 53.905 53.905 55.656 -1.751 RESID 54 (R): CB 33.560 33.560 32.075 1.485 RESID 54 (R): H 7.236 7.236 7.665 -0.429 RESID 55 (T): N 109.932 109.932 111.002 -1.070 RESID 55 (T): HA 5.082 5.082 5.112 -0.030 RESID 55 (T): C 176.366 176.366 176.481 -0.115 RESID 55 (T): CA 59.655 59.655 59.501 0.154 RESID 55 (T): CB 72.290 72.290 71.986 0.304 RESID 55 (T): H 8.876 8.876 8.975 -0.099 RESID 56 (L): N 118.277 118.277 121.806 -3.529 RESID 56 (L): HA 3.910 3.910 3.986 -0.076 RESID 56 (L): C 180.572 180.572 178.809 1.763 RESID 56 (L): CA 58.753 58.753 58.346 0.407 RESID 56 (L): CB 40.221 40.221 41.397 -1.175 RESID 56 (L): H 8.077 8.077 8.748 -0.671 RESID 57 (S): N 113.377 113.377 114.216 -0.839 RESID 57 (S): HA 4.103 4.103 4.156 -0.053 RESID 57 (S): C 178.080 178.080 176.874 1.206 RESID 57 (S): CA 61.041 61.041 61.506 -0.465 RESID 57 (S): CB 62.472 62.472 62.590 -0.118 RESID 57 (S): H 8.339 8.339 8.574 -0.235 RESID 58 (D): N 124.332 124.332 121.307 3.025 RESID 58 (D): HA 4.167 4.167 4.382 -0.215 RESID 58 (D): C 177.173 177.173 176.059 1.114 RESID 58 (D): CA 57.445 57.445 56.025 1.421 RESID 58 (D): CB 40.287 40.287 40.684 -0.397 RESID 58 (D): H 7.789 7.789 7.958 -0.169 RESID 59 (Y): N 115.807 115.807 115.638 0.169 RESID 59 (Y): HA 4.455 4.455 4.608 -0.153 RESID 59 (Y): C 174.445 174.445 174.606 -0.161 RESID 59 (Y): CA 58.351 58.351 57.628 0.723 RESID 59 (Y): CB 39.887 39.887 38.689 1.198 RESID 59 (Y): H 7.183 7.183 7.329 -0.146 RESID 60 (N): N 115.490 115.490 115.925 -0.435 RESID 60 (N): HA 4.216 4.216 4.330 -0.114 RESID 60 (N): C 173.986 173.986 174.269 -0.283 RESID 60 (N): CA 54.193 54.193 54.677 -0.484 RESID 60 (N): CB 37.215 37.215 36.539 0.676 RESID 60 (N): H 8.041 8.041 7.897 0.144 RESID 61 (I): N 118.811 118.811 120.461 -1.650 RESID 61 (I): HA 3.159 3.159 3.696 -0.537 RESID 61 (I): C 174.202 174.202 174.554 -0.352 RESID 61 (I): CA 62.449 62.449 61.599 0.850 RESID 61 (I): CB 36.592 36.592 37.605 -1.013 RESID 61 (I): H 7.016 7.016 8.162 -1.146 RESID 62 (Q): N 124.972 124.972 125.493 -0.521 RESID 62 (Q): HA 4.381 4.381 4.681 -0.300 RESID 62 (Q): C 175.245 175.245 175.322 -0.077 RESID 62 (Q): CA 53.510 53.510 53.095 0.415 RESID 62 (Q): CB 31.806 31.806 31.843 -0.037 RESID 62 (Q): H 7.486 7.486 8.031 -0.545 RESID 63 (R): N 120.380 120.380 118.168 2.212 RESID 63 (R): HA 3.827 3.827 4.304 -0.477 RESID 63 (R): C 175.804 175.804 177.303 -1.499 RESID 63 (R): CA 57.696 57.696 57.528 0.168 RESID 63 (R): CB 30.032 30.032 30.476 -0.444 RESID 63 (R): H 8.331 8.331 8.446 -0.115 RESID 64 (E): N 115.308 115.308 120.436 -5.128 RESID 64 (E): HA 3.177 3.177 4.273 -1.096 RESID 64 (E): C 175.039 175.039 175.581 -0.542 RESID 64 (E): CA 58.743 58.743 57.696 1.047 RESID 64 (E): CB 25.967 25.967 27.838 -1.871 RESID 64 (E): H 9.208 9.208 9.118 0.090 RESID 65 (S): N 115.356 115.356 114.074 1.282 RESID 65 (S): HA 4.481 4.481 4.859 -0.378 RESID 65 (S): C 171.932 171.932 174.246 -2.314 RESID 65 (S): CA 61.046 61.046 58.663 2.383 RESID 65 (S): CB 64.853 64.853 65.073 -0.220 RESID 65 (S): H 7.687 7.687 7.732 -0.045 RESID 66 (T): N 117.478 117.478 122.445 -4.967 RESID 66 (T): HA 5.113 5.113 4.876 0.237 RESID 66 (T): C 173.387 173.387 173.595 -0.208 RESID 66 (T): CA 62.424 62.424 62.184 0.240 RESID 66 (T): CB 70.200 70.200 69.459 0.741 RESID 66 (T): H 8.593 8.593 8.804 -0.211 RESID 67 (L): N 127.755 127.755 128.101 -0.346 RESID 67 (L): HA 4.932 4.932 4.768 0.164 RESID 67 (L): C 175.084 175.084 175.439 -0.355 RESID 67 (L): CA 53.671 53.671 54.028 -0.357 RESID 67 (L): CB 44.098 44.098 44.091 0.007 RESID 67 (L): H 9.288 9.288 9.088 0.200 RESID 68 (H): N 119.986 119.986 120.102 -0.116 RESID 68 (H): HA 4.915 4.915 4.968 -0.053 RESID 68 (H): C 174.005 174.005 173.613 0.392 RESID 68 (H): CA 56.008 56.008 55.176 0.832 RESID 68 (H): CB 32.658 32.658 31.511 1.147 RESID 68 (H): H 9.097 9.097 9.006 0.091 RESID 69 (L): N 123.932 123.932 126.802 -2.870 RESID 69 (L): HA 5.033 5.033 5.108 -0.075 RESID 69 (L): C 175.250 175.250 175.215 0.035 RESID 69 (L): CA 53.927 53.927 53.370 0.557 RESID 69 (L): CB 43.657 43.657 45.131 -1.474 RESID 69 (L): H 8.031 8.031 8.813 -0.782 RESID 70 (V): N 123.453 123.453 127.141 -3.688 RESID 70 (V): HA 4.307 4.307 4.356 -0.049 RESID 70 (V): C 174.236 174.236 174.563 -0.327 RESID 70 (V): CA 60.034 60.034 61.154 -1.120 RESID 70 (V): CB 35.108 35.108 33.986 1.122 RESID 70 (V): H 8.940 8.940 9.038 -0.098 RESID 71 (L): N 123.241 123.241 127.623 -4.382 RESID 71 (L): HA 4.601 4.601 4.630 -0.029 RESID 71 (L): C 177.607 177.607 176.484 1.123 RESID 71 (L): CA 54.763 54.763 53.923 0.840 RESID 71 (L): CB 42.471 42.471 41.987 0.484 RESID 71 (L): H 8.155 8.155 8.610 -0.455 RESID 72 (R): N 123.839 123.839 125.134 -1.295 RESID 72 (R): HA 4.076 4.076 4.411 -0.335 RESID 72 (R): C 175.163 175.163 175.651 -0.488 RESID 72 (R): CA 55.909 55.909 55.215 0.694 RESID 72 (R): CB 31.149 31.149 31.361 -0.212 RESID 72 (R): H 8.365 8.365 8.552 -0.187 RESID 73 (L): N 124.497 124.497 121.675 2.822 RESID 73 (L): HA 4.249 4.249 4.389 -0.140 RESID 73 (L): C 177.192 177.192 177.239 -0.047 RESID 73 (L): CA 54.640 54.640 54.131 0.509 RESID 73 (L): CB 42.352 42.352 42.649 -0.297 RESID 73 (L): H 8.219 8.219 8.268 -0.049 RESID 74 (R): N 122.174 122.174 121.118 1.056 RESID 74 (R): HA 4.134 4.134 4.249 -0.115 RESID 74 (R): C 176.717 176.717 176.562 0.155 RESID 74 (R): CA 56.554 56.554 56.767 -0.213 RESID 74 (R): CB 30.421 30.421 30.857 -0.436 RESID 74 (R): H 8.334 8.334 8.455 -0.121 RESID 75 (G): N 111.081 111.081 110.537 0.544 RESID 75 (G): C 173.443 173.443 173.898 -0.455 RESID 75 (G): CA 45.126 45.126 44.012 1.114 RESID 75 (G): H 8.367 8.367 8.503 -0.136 N HA C CA CB H RESID 3 (I): -0.127 -0.485 -1.301 -0.021 0.244 -0.387 RESID 4 (F): -2.159 0.422 0.311 -1.391 0.226 -0.423 RESID 5 (V): -3.557 0.241 -0.409 -1.247 1.159 -0.058 RESID 6 (R): -1.003 -0.049 0.364 -0.099 -0.152 -0.270 RESID 7 (T): -3.223 0.254 0.372 -0.051 0.212 -0.134 RESID 8 (L): -0.092 -0.120 1.492 0.339 -0.062 0.444 RESID 9 (T): -2.198 0.115 0.006 -0.813 0.232 -0.015 RESID 10 (G): -1.378 ----- 0.140 0.306 ----- -0.098 RESID 11 (R): -0.814 -0.120 0.530 -0.162 -0.646 -0.463 RESID 12 (T): -1.538 0.190 0.001 -0.934 0.960 0.155 RESID 13 (I): -5.560 0.128 -0.283 -0.536 1.084 0.121 RESID 14 (T): -4.435 0.224 -0.207 -0.454 0.735 -0.037 RESID 15 (L): -1.592 -0.084 -1.411 -0.295 1.516 -0.070 RESID 16 (E): -2.690 0.174 0.486 -1.042 -0.744 -0.509 RESID 17 (V): -1.672 -0.199 -0.406 -1.020 -0.025 0.105 RESID 18 (E): -0.277 ----- 1.155 -0.049 -0.758 -0.271 RESID 19 (P): ----- -0.287 -1.975 -0.300 -0.449 ----- RESID 20 (S): -3.717 -0.125 0.244 -0.668 0.587 -1.336 RESID 21 (D): -0.655 -0.300 0.103 0.940 -1.121 -0.057 RESID 22 (T): -4.138 -0.002 0.462 -1.738 0.830 -0.497 RESID 23 (I): -2.129 ----- 0.900 -0.643 -1.553 -0.526 RESID 24 (E): ----- -0.057 0.708 0.389 -1.787 ----- RESID 25 (N): 4.165 -0.087 -0.268 0.304 0.272 -0.238 RESID 26 (V): 0.893 -0.245 0.073 0.522 -0.726 -0.212 RESID 27 (R): -1.474 0.184 1.247 -0.403 1.277 0.219 RESID 28 (A): -0.445 0.014 0.369 -0.088 -0.645 -0.334 RESID 29 (R): 0.128 -0.120 0.528 -0.364 0.322 -0.274 RESID 30 (I): -0.432 -0.248 0.298 0.023 -0.857 -0.064 RESID 31 (Q): 2.158 -0.301 -0.312 0.668 -0.257 0.129 RESID 32 (D): 0.489 -0.177 -0.387 0.446 0.558 -0.207 RESID 33 (R): -2.059 -0.331 -0.769 0.482 -0.132 -0.354 RESID 34 (E): -3.753 0.128 -0.215 -1.611 2.324 -0.123 RESID 35 (G): 1.864 ----- 0.352 0.797 ----- 0.074 RESID 36 (I): -0.110 ----- -0.703 0.819 2.441 -1.663 RESID 38 (P): ----- -0.216 -0.834 0.173 0.847 ----- RESID 39 (D): -3.383 -0.150 -1.031 -1.748 -0.181 -0.586 RESID 40 (Q): 1.414 -0.223 0.333 1.230 1.869 -0.388 RESID 41 (Q): -1.323 -0.626 0.462 0.166 0.206 -0.298 RESID 42 (R): 2.725 -0.326 -0.727 1.091 -0.638 0.059 RESID 43 (L): -3.139 -0.029 0.133 -0.915 0.752 -0.190 RESID 44 (I): 2.075 -0.331 2.036 0.155 -1.233 -0.162 RESID 45 (F): 1.020 -0.011 -0.775 -0.800 0.945 -0.020 RESID 46 (A): 2.593 -0.189 0.181 -0.330 -0.847 -0.159 RESID 47 (G): -1.150 ----- -0.564 0.443 ----- -0.622 RESID 48 (R): -0.061 -0.090 -0.678 -0.343 0.399 0.282 RESID 49 (Q): -3.075 0.304 0.151 -0.744 0.549 -0.106 RESID 50 (L): -2.809 0.059 0.584 0.476 -1.060 0.243 RESID 51 (E): 0.311 0.021 -2.493 -0.375 0.713 -0.351 RESID 52 (D): -8.684 ----- -0.100 -1.666 -0.159 -0.577 RESID 53 (G): ----- ----- -0.464 -0.029 ----- ----- RESID 54 (R): -0.724 0.151 -0.294 -1.751 1.485 -0.429 RESID 55 (T): -1.070 -0.030 -0.115 0.154 0.304 -0.099 RESID 56 (L): -3.529 -0.076 1.763 0.407 -1.175 -0.671 RESID 57 (S): -0.839 -0.053 1.206 -0.465 -0.118 -0.235 RESID 58 (D): 3.025 -0.215 1.114 1.421 -0.397 -0.169 RESID 59 (Y): 0.169 -0.153 -0.161 0.723 1.198 -0.146 RESID 60 (N): -0.435 -0.114 -0.283 -0.484 0.676 0.144 RESID 61 (I): -1.650 -0.537 -0.352 0.850 -1.013 -1.146 RESID 62 (Q): -0.521 -0.300 -0.077 0.415 -0.037 -0.545 RESID 63 (R): 2.212 -0.477 -1.499 0.168 -0.444 -0.115 RESID 64 (E): -5.128 -1.096 -0.542 1.047 -1.871 0.090 RESID 65 (S): 1.282 -0.378 -2.314 2.383 -0.220 -0.045 RESID 66 (T): -4.967 0.237 -0.208 0.240 0.741 -0.211 RESID 67 (L): -0.346 0.164 -0.355 -0.357 0.007 0.200 RESID 68 (H): -0.116 -0.053 0.392 0.832 1.147 0.091 RESID 69 (L): -2.870 -0.075 0.035 0.557 -1.474 -0.782 RESID 70 (V): -3.688 -0.049 -0.327 -1.120 1.122 -0.098 RESID 71 (L): -4.382 -0.029 1.123 0.840 0.484 -0.455 RESID 72 (R): -1.295 -0.335 -0.488 0.694 -0.212 -0.187 RESID 73 (L): 2.822 -0.140 -0.047 0.509 -0.297 -0.049 RESID 74 (R): 1.056 -0.115 0.155 -0.213 -0.436 -0.121 RESID 75 (G): 0.544 ----- -0.455 1.114 ----- -0.136 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 69 Average Difference: 1.100 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 74 Average Difference: 0.075 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 73 Average Difference: 0.050 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 73 Average Difference: 0.025 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 68 Average Difference: -0.071 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 69 Average Difference: 0.217 +/- 0.359 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 125.238 -1.603 RESID 2 (Q): HA 4.945 4.945 5.300 -0.355 RESID 2 (Q): C 175.532 175.532 175.741 -0.209 RESID 2 (Q): CA 55.409 55.409 54.969 0.440 RESID 2 (Q): CB 30.178 30.178 30.403 -0.225 RESID 2 (Q): H 8.758 8.758 8.497 0.261 RESID 3 (I): N 115.778 115.778 115.278 0.500 RESID 3 (I): HA 4.063 4.063 4.639 -0.576 RESID 3 (I): C 172.370 172.370 173.719 -1.349 RESID 3 (I): CA 59.419 59.419 59.263 0.156 RESID 3 (I): CB 41.887 41.887 41.871 0.016 RESID 3 (I): H 8.332 8.332 8.764 -0.432 RESID 4 (F): N 118.678 118.678 121.849 -3.171 RESID 4 (F): HA 5.520 5.520 5.017 0.503 RESID 4 (F): C 175.137 175.137 174.858 0.279 RESID 4 (F): CA 54.970 54.970 56.201 -1.231 RESID 4 (F): CB 41.073 41.073 40.890 0.183 RESID 4 (F): H 8.530 8.530 8.884 -0.354 RESID 5 (V): N 120.916 120.916 124.450 -3.534 RESID 5 (V): HA 4.687 4.687 4.589 0.098 RESID 5 (V): C 174.525 174.525 174.978 -0.453 RESID 5 (V): CA 60.407 60.407 61.724 -1.317 RESID 5 (V): CB 33.966 33.966 32.264 1.702 RESID 5 (V): H 9.109 9.109 9.130 -0.021 RESID 6 (R): N 128.471 128.471 130.097 -1.626 RESID 6 (R): HA 4.951 4.951 5.332 -0.381 RESID 6 (R): C 176.473 176.473 176.077 0.396 RESID 6 (R): CA 54.545 54.545 54.631 -0.086 RESID 6 (R): CB 31.226 31.226 32.561 -1.335 RESID 6 (R): H 8.931 8.931 9.256 -0.325 RESID 7 (T): N 117.140 117.140 118.999 -1.859 RESID 7 (T): HA 4.648 4.648 4.998 -0.350 RESID 7 (T): C 176.629 176.629 176.077 0.552 RESID 7 (T): CA 60.971 60.971 60.645 0.326 RESID 7 (T): CB 70.259 70.259 71.005 -0.746 RESID 7 (T): H 8.670 8.670 8.886 -0.216 RESID 8 (L): N 120.643 120.643 122.460 -1.817 RESID 8 (L): HA 4.118 4.118 4.247 -0.129 RESID 8 (L): C 178.830 178.830 177.541 1.289 RESID 8 (L): CA 57.619 57.619 57.448 0.171 RESID 8 (L): CB 41.881 41.881 41.946 -0.065 RESID 8 (L): H 9.002 9.002 8.678 0.324 RESID 9 (T): N 105.578 105.578 107.783 -2.205 RESID 9 (T): HA 4.429 4.429 4.315 0.114 RESID 9 (T): C 175.393 175.393 175.957 -0.564 RESID 9 (T): CA 61.346 61.346 61.800 -0.454 RESID 9 (T): CB 69.219 69.219 68.756 0.463 RESID 9 (T): H 7.500 7.500 7.740 -0.240 RESID 10 (G): N 109.475 109.475 111.180 -1.705 RESID 10 (G): C 173.877 173.877 174.305 -0.428 RESID 10 (G): CA 45.130 45.130 45.418 -0.288 RESID 10 (G): H 7.781 7.781 7.758 0.023 RESID 11 (R): N 120.940 120.940 120.394 0.546 RESID 11 (R): HA 4.244 4.244 4.527 -0.283 RESID 11 (R): C 175.467 175.467 175.213 0.254 RESID 11 (R): CA 56.011 56.011 55.285 0.726 RESID 11 (R): CB 30.820 30.820 31.818 -0.998 RESID 11 (R): H 7.098 7.098 8.084 -0.986 RESID 12 (T): N 120.414 120.414 119.746 0.668 RESID 12 (T): HA 5.051 5.051 5.026 0.025 RESID 12 (T): C 174.290 174.290 173.991 0.299 RESID 12 (T): CA 62.090 62.090 62.024 0.066 RESID 12 (T): CB 70.059 70.059 69.500 0.559 RESID 12 (T): H 8.600 8.600 8.544 0.056 RESID 13 (I): N 125.441 125.441 130.941 -5.500 RESID 13 (I): HA 4.445 4.445 4.339 0.106 RESID 13 (I): C 174.782 174.782 175.118 -0.336 RESID 13 (I): CA 59.820 59.820 59.273 0.547 RESID 13 (I): CB 40.712 40.712 37.775 2.937 RESID 13 (I): H 9.204 9.204 9.048 0.156 RESID 14 (T): N 120.088 120.088 124.698 -4.610 RESID 14 (T): HA 4.894 4.894 4.727 0.167 RESID 14 (T): C 173.625 173.625 173.909 -0.284 RESID 14 (T): CA 61.686 61.686 62.150 -0.464 RESID 14 (T): CB 69.707 69.707 69.127 0.580 RESID 14 (T): H 8.568 8.568 8.580 -0.012 RESID 15 (L): N 125.924 125.924 127.312 -1.388 RESID 15 (L): HA 4.528 4.528 4.636 -0.108 RESID 15 (L): C 174.050 174.050 175.310 -1.260 RESID 15 (L): CA 53.150 53.150 53.452 -0.301 RESID 15 (L): CB 46.445 46.445 45.502 0.943 RESID 15 (L): H 8.682 8.682 8.730 -0.048 RESID 16 (E): N 123.280 123.280 124.869 -1.589 RESID 16 (E): HA 4.722 4.722 4.351 0.371 RESID 16 (E): C 175.933 175.933 175.472 0.461 RESID 16 (E): CA 54.968 54.968 55.932 -0.964 RESID 16 (E): CB 29.344 29.344 29.877 -0.533 RESID 16 (E): H 8.091 8.091 8.594 -0.503 RESID 17 (V): N 118.847 118.847 120.438 -1.591 RESID 17 (V): HA 4.599 4.599 4.689 -0.090 RESID 17 (V): C 174.040 174.040 174.567 -0.527 RESID 17 (V): CA 58.568 58.568 59.443 -0.875 RESID 17 (V): CB 35.917 35.917 35.983 -0.066 RESID 17 (V): H 8.834 8.834 8.817 0.017 RESID 18 (E): N 119.485 119.485 119.021 0.464 RESID 18 (E): C 176.152 176.152 175.117 1.035 RESID 18 (E): CA 52.757 52.757 52.643 0.114 RESID 18 (E): CB 30.527 30.527 31.717 -1.190 RESID 18 (E): H 8.506 8.506 8.805 -0.299 RESID 19 (P): HA 3.961 3.961 4.248 -0.287 RESID 19 (P): C 175.090 175.090 177.035 -1.945 RESID 19 (P): CA 65.194 65.194 65.276 -0.082 RESID 19 (P): CB 31.706 31.706 32.024 -0.318 RESID 20 (S): N 103.878 103.878 109.769 -5.891 RESID 20 (S): HA 4.224 4.224 4.290 -0.066 RESID 20 (S): C 174.223 174.223 173.937 0.286 RESID 20 (S): CA 57.265 57.265 58.495 -1.230 RESID 20 (S): CB 63.366 63.366 62.654 0.712 RESID 20 (S): H 6.925 6.925 8.284 -1.359 RESID 21 (D): N 123.859 123.859 124.611 -0.752 RESID 21 (D): HA 4.525 4.525 4.806 -0.281 RESID 21 (D): C 175.982 175.982 175.838 0.144 RESID 21 (D): CA 55.545 55.545 54.727 0.818 RESID 21 (D): CB 40.785 40.785 41.728 -0.943 RESID 21 (D): H 7.887 7.887 7.845 0.042 RESID 22 (T): N 109.042 109.042 112.103 -3.061 RESID 22 (T): HA 4.673 4.673 4.563 0.110 RESID 22 (T): C 176.690 176.690 176.167 0.523 RESID 22 (T): CA 59.642 59.642 61.486 -1.844 RESID 22 (T): CB 71.029 71.029 70.581 0.448 RESID 22 (T): H 7.887 7.887 8.196 -0.309 RESID 23 (I): N 120.060 120.060 121.099 -1.039 RESID 23 (I): C 178.601 178.601 177.774 0.827 RESID 23 (I): CA 62.172 62.172 62.082 0.090 RESID 23 (I): CB 34.572 34.572 36.145 -1.573 RESID 23 (I): H 8.405 8.405 8.675 -0.270 RESID 24 (E): HA 3.802 3.802 3.986 -0.184 RESID 24 (E): C 179.319 179.319 178.570 0.749 RESID 24 (E): CA 60.527 60.527 59.896 0.631 RESID 24 (E): CB 27.632 27.632 29.314 -1.682 RESID 25 (N): N 122.140 122.140 118.085 4.055 RESID 25 (N): HA 4.401 4.401 4.476 -0.075 RESID 25 (N): C 177.799 177.799 178.031 -0.232 RESID 25 (N): CA 56.158 56.158 55.898 0.260 RESID 25 (N): CB 38.476 38.476 38.008 0.468 RESID 25 (N): H 7.626 7.626 7.788 -0.162 RESID 26 (V): N 122.256 122.256 120.492 1.764 RESID 26 (V): HA 3.261 3.261 3.603 -0.342 RESID 26 (V): C 177.913 177.913 177.732 0.181 RESID 26 (V): CA 67.519 67.519 66.416 1.103 RESID 26 (V): CB 30.781 30.781 31.121 -0.340 RESID 26 (V): H 7.850 7.850 7.729 0.121 RESID 27 (R): N 117.510 117.510 119.387 -1.877 RESID 27 (R): HA 4.307 4.307 3.988 0.319 RESID 27 (R): C 179.974 179.974 178.937 1.037 RESID 27 (R): CA 59.104 59.104 59.731 -0.627 RESID 27 (R): CB 31.290 31.290 29.868 1.422 RESID 27 (R): H 8.626 8.626 8.502 0.124 RESID 28 (A): N 122.219 122.219 122.240 -0.021 RESID 28 (A): HA 4.004 4.004 3.999 0.005 RESID 28 (A): C 179.830 179.830 179.478 0.352 RESID 28 (A): CA 55.187 55.187 55.228 -0.041 RESID 28 (A): CB 17.680 17.680 18.351 -0.671 RESID 28 (A): H 7.729 7.729 8.063 -0.334 RESID 29 (R): N 118.597 118.597 118.520 0.077 RESID 29 (R): HA 4.073 4.073 4.190 -0.117 RESID 29 (R): C 179.777 179.777 179.263 0.514 RESID 29 (R): CA 58.730 58.730 59.112 -0.382 RESID 29 (R): CB 30.472 30.472 30.155 0.317 RESID 29 (R): H 7.724 7.724 7.949 -0.225 RESID 30 (I): N 120.180 120.180 120.781 -0.601 RESID 30 (I): HA 3.372 3.372 3.662 -0.290 RESID 30 (I): C 177.651 177.651 177.705 -0.054 RESID 30 (I): CA 65.438 65.438 65.108 0.330 RESID 30 (I): CB 36.969 36.969 37.786 -0.817 RESID 30 (I): H 8.083 8.083 8.168 -0.085 RESID 31 (Q): N 122.801 122.801 120.497 2.304 RESID 31 (Q): HA 3.718 3.718 3.929 -0.211 RESID 31 (Q): C 178.407 178.407 178.203 0.204 RESID 31 (Q): CA 59.638 59.638 58.899 0.739 RESID 31 (Q): CB 27.647 27.647 28.012 -0.364 RESID 31 (Q): H 8.402 8.402 8.336 0.066 RESID 32 (D): N 119.437 119.437 118.602 0.835 RESID 32 (D): HA 4.224 4.224 4.409 -0.185 RESID 32 (D): C 177.293 177.293 178.039 -0.746 RESID 32 (D): CA 57.121 57.121 56.523 0.598 RESID 32 (D): CB 41.061 41.061 40.597 0.464 RESID 32 (D): H 7.927 7.927 8.002 -0.075 RESID 33 (R): N 115.830 115.830 118.589 -2.759 RESID 33 (R): HA 4.157 4.157 4.416 -0.259 RESID 33 (R): C 177.476 177.476 178.304 -0.828 RESID 33 (R): CA 57.189 57.189 56.930 0.259 RESID 33 (R): CB 30.945 30.945 31.163 -0.218 RESID 33 (R): H 7.483 7.483 7.643 -0.160 RESID 34 (E): N 114.542 114.542 116.234 -1.692 RESID 34 (E): HA 4.338 4.338 4.367 -0.029 RESID 34 (E): C 177.414 177.414 177.482 -0.068 RESID 34 (E): CA 55.521 55.521 57.102 -1.581 RESID 34 (E): CB 32.594 32.594 30.392 2.202 RESID 34 (E): H 8.494 8.494 8.351 0.143 RESID 35 (G): N 109.092 109.092 107.324 1.768 RESID 35 (G): C 173.805 173.805 174.266 -0.461 RESID 35 (G): CA 46.044 46.044 45.235 0.809 RESID 35 (G): H 8.185 8.185 7.941 0.244 RESID 36 (I): N 119.935 119.935 121.990 -2.055 RESID 36 (I): C 173.237 173.237 174.136 -0.899 RESID 36 (I): CA 57.537 57.537 57.944 -0.408 RESID 36 (I): CB 40.384 40.384 38.605 1.779 RESID 36 (I): H 6.068 6.068 7.659 -1.591 RESID 38 (P): HA 3.919 3.919 4.156 -0.237 RESID 38 (P): C 177.523 177.523 178.144 -0.621 RESID 38 (P): CA 65.763 65.763 65.581 0.182 RESID 38 (P): CB 32.570 32.570 31.754 0.816 RESID 39 (D): N 113.259 113.259 115.379 -2.120 RESID 39 (D): HA 4.268 4.268 4.495 -0.227 RESID 39 (D): C 176.487 176.487 177.222 -0.735 RESID 39 (D): CA 55.361 55.361 56.164 -0.803 RESID 39 (D): CB 39.701 39.701 39.775 -0.074 RESID 39 (D): H 8.301 8.301 8.848 -0.547 RESID 40 (Q): N 116.910 116.910 117.093 -0.183 RESID 40 (Q): HA 4.309 4.309 4.432 -0.123 RESID 40 (Q): C 175.138 175.138 175.363 -0.225 RESID 40 (Q): CA 55.634 55.634 55.183 0.451 RESID 40 (Q): CB 30.061 30.061 29.664 0.397 RESID 40 (Q): H 7.750 7.750 8.010 -0.260 RESID 41 (Q): N 118.112 118.112 119.469 -1.357 RESID 41 (Q): HA 4.282 4.282 4.624 -0.342 RESID 41 (Q): C 175.382 175.382 175.044 0.338 RESID 41 (Q): CA 55.656 55.656 55.105 0.551 RESID 41 (Q): CB 31.208 31.208 30.850 0.358 RESID 41 (Q): H 7.353 7.353 7.687 -0.334 RESID 42 (R): N 123.915 123.915 126.968 -3.053 RESID 42 (R): HA 4.369 4.369 4.585 -0.216 RESID 42 (R): C 173.501 173.501 174.161 -0.660 RESID 42 (R): CA 54.678 54.678 55.060 -0.382 RESID 42 (R): CB 31.434 31.434 31.150 0.284 RESID 42 (R): H 8.710 8.710 8.914 -0.204 RESID 43 (L): N 124.217 124.217 128.140 -3.923 RESID 43 (L): HA 5.170 5.170 5.380 -0.210 RESID 43 (L): C 175.293 175.293 175.892 -0.599 RESID 43 (L): CA 52.916 52.916 53.874 -0.958 RESID 43 (L): CB 45.962 45.962 43.262 2.700 RESID 43 (L): H 8.565 8.565 8.631 -0.066 RESID 44 (I): N 122.043 122.043 122.367 -0.324 RESID 44 (I): HA 4.802 4.802 4.961 -0.159 RESID 44 (I): C 175.437 175.437 174.246 1.191 RESID 44 (I): CA 58.829 58.829 60.031 -1.202 RESID 44 (I): CB 40.949 40.949 41.795 -0.846 RESID 44 (I): H 9.029 9.029 9.207 -0.178 RESID 45 (F): N 124.468 124.468 126.311 -1.843 RESID 45 (F): HA 5.042 5.042 5.075 -0.033 RESID 45 (F): C 174.454 174.454 174.713 -0.259 RESID 45 (F): CA 56.217 56.217 57.240 -1.024 RESID 45 (F): CB 43.314 43.314 42.770 0.544 RESID 45 (F): H 8.749 8.749 9.037 -0.288 RESID 46 (A): N 133.393 133.393 129.656 3.737 RESID 46 (A): HA 3.557 3.557 3.795 -0.238 RESID 46 (A): C 177.125 177.125 177.286 -0.161 RESID 46 (A): CA 52.449 52.449 52.807 -0.358 RESID 46 (A): CB 16.302 16.302 16.993 -0.691 RESID 46 (A): H 8.969 8.969 8.779 0.190 RESID 47 (G): N 102.291 102.291 103.354 -1.063 RESID 47 (G): C 173.527 173.527 174.477 -0.950 RESID 47 (G): CA 45.289 45.289 44.989 0.300 RESID 47 (G): H 7.904 7.904 8.601 -0.697 RESID 48 (R): N 121.697 121.697 121.430 0.267 RESID 48 (R): HA 4.483 4.483 4.563 -0.080 RESID 48 (R): C 174.250 174.250 175.178 -0.928 RESID 48 (R): CA 54.536 54.536 54.755 -0.219 RESID 48 (R): CB 32.334 32.334 31.778 0.556 RESID 48 (R): H 7.942 7.942 7.845 0.097 RESID 49 (Q): N 123.423 123.423 124.966 -1.543 RESID 49 (Q): HA 4.433 4.433 4.524 -0.091 RESID 49 (Q): C 175.217 175.217 175.360 -0.143 RESID 49 (Q): CA 55.824 55.824 56.031 -0.207 RESID 49 (Q): CB 29.378 29.378 29.454 -0.076 RESID 49 (Q): H 8.588 8.588 8.707 -0.119 RESID 50 (L): N 124.828 124.828 129.039 -4.211 RESID 50 (L): HA 3.896 3.896 3.842 0.054 RESID 50 (L): C 176.680 176.680 175.933 0.747 RESID 50 (L): CA 54.287 54.287 54.348 -0.061 RESID 50 (L): CB 41.317 41.317 41.816 -0.499 RESID 50 (L): H 8.444 8.444 8.753 -0.309 RESID 51 (E): N 123.313 123.313 124.662 -1.349 RESID 51 (E): HA 4.452 4.452 4.521 -0.069 RESID 51 (E): C 174.438 174.438 176.556 -2.118 RESID 51 (E): CA 54.942 54.942 55.588 -0.646 RESID 51 (E): CB 32.217 32.217 31.657 0.560 RESID 51 (E): H 8.250 8.250 8.428 -0.178 RESID 52 (D): N 119.305 119.305 123.234 -3.929 RESID 52 (D): C 177.576 177.576 177.602 -0.026 RESID 52 (D): CA 55.439 55.439 56.233 -0.794 RESID 52 (D): CB 40.374 40.374 40.700 -0.326 RESID 52 (D): H 8.285 8.285 8.772 -0.487 RESID 53 (G): C 174.245 174.245 174.322 -0.077 RESID 53 (G): CA 44.983 44.983 45.040 -0.057 RESID 54 (R): N 118.866 118.866 119.560 -0.694 RESID 54 (R): HA 4.662 4.662 5.038 -0.376 RESID 54 (R): C 175.360 175.360 175.067 0.293 RESID 54 (R): CA 53.905 53.905 53.895 0.010 RESID 54 (R): CB 33.560 33.560 34.276 -0.716 RESID 54 (R): H 7.236 7.236 7.639 -0.403 RESID 55 (T): N 109.932 109.932 111.145 -1.213 RESID 55 (T): HA 5.082 5.082 4.982 0.100 RESID 55 (T): C 176.366 176.366 175.796 0.570 RESID 55 (T): CA 59.655 59.655 59.530 0.125 RESID 55 (T): CB 72.290 72.290 71.566 0.724 RESID 55 (T): H 8.876 8.876 9.120 -0.244 RESID 56 (L): N 118.277 118.277 120.306 -2.029 RESID 56 (L): HA 3.910 3.910 4.067 -0.157 RESID 56 (L): C 180.572 180.572 178.931 1.641 RESID 56 (L): CA 58.753 58.753 58.272 0.481 RESID 56 (L): CB 40.221 40.221 41.556 -1.335 RESID 56 (L): H 8.077 8.077 8.630 -0.553 RESID 57 (S): N 113.377 113.377 114.931 -1.554 RESID 57 (S): HA 4.103 4.103 4.220 -0.117 RESID 57 (S): C 178.080 178.080 177.155 0.925 RESID 57 (S): CA 61.041 61.041 61.631 -0.590 RESID 57 (S): CB 62.472 62.472 62.466 0.006 RESID 57 (S): H 8.339 8.339 8.479 -0.140 RESID 58 (D): N 124.332 124.332 122.650 1.682 RESID 58 (D): HA 4.167 4.167 4.364 -0.197 RESID 58 (D): C 177.173 177.173 176.400 0.773 RESID 58 (D): CA 57.445 57.445 56.485 0.960 RESID 58 (D): CB 40.287 40.287 40.319 -0.032 RESID 58 (D): H 7.789 7.789 7.885 -0.096 RESID 59 (Y): N 115.807 115.807 114.913 0.894 RESID 59 (Y): HA 4.455 4.455 4.534 -0.079 RESID 59 (Y): C 174.445 174.445 175.164 -0.719 RESID 59 (Y): CA 58.351 58.351 57.916 0.435 RESID 59 (Y): CB 39.887 39.887 38.363 1.524 RESID 59 (Y): H 7.183 7.183 7.282 -0.099 RESID 60 (N): N 115.490 115.490 115.256 0.234 RESID 60 (N): HA 4.216 4.216 4.368 -0.152 RESID 60 (N): C 173.986 173.986 174.667 -0.681 RESID 60 (N): CA 54.193 54.193 54.482 -0.289 RESID 60 (N): CB 37.215 37.215 36.468 0.748 RESID 60 (N): H 8.041 8.041 7.935 0.106 RESID 61 (I): N 118.811 118.811 120.228 -1.417 RESID 61 (I): HA 3.159 3.159 3.547 -0.388 RESID 61 (I): C 174.202 174.202 175.605 -1.403 RESID 61 (I): CA 62.449 62.449 62.312 0.137 RESID 61 (I): CB 36.592 36.592 38.065 -1.473 RESID 61 (I): H 7.016 7.016 8.037 -1.021 RESID 62 (Q): N 124.972 124.972 126.194 -1.222 RESID 62 (Q): HA 4.381 4.381 4.516 -0.135 RESID 62 (Q): C 175.245 175.245 175.599 -0.354 RESID 62 (Q): CA 53.510 53.510 54.119 -0.609 RESID 62 (Q): CB 31.806 31.806 30.719 1.087 RESID 62 (Q): H 7.486 7.486 8.394 -0.908 RESID 63 (R): N 120.380 120.380 120.885 -0.505 RESID 63 (R): HA 3.827 3.827 4.048 -0.221 RESID 63 (R): C 175.804 175.804 176.867 -1.063 RESID 63 (R): CA 57.696 57.696 57.750 -0.054 RESID 63 (R): CB 30.032 30.032 30.549 -0.517 RESID 63 (R): H 8.331 8.331 8.546 -0.215 RESID 64 (E): N 115.308 115.308 122.838 -7.530 RESID 64 (E): HA 3.177 3.177 4.264 -1.087 RESID 64 (E): C 175.039 175.039 175.545 -0.506 RESID 64 (E): CA 58.743 58.743 57.760 0.984 RESID 64 (E): CB 25.967 25.967 28.273 -2.306 RESID 64 (E): H 9.208 9.208 9.045 0.163 RESID 65 (S): N 115.356 115.356 112.784 2.572 RESID 65 (S): HA 4.481 4.481 4.585 -0.104 RESID 65 (S): C 171.932 171.932 174.330 -2.398 RESID 65 (S): CA 61.046 61.046 58.714 2.332 RESID 65 (S): CB 64.853 64.853 65.041 -0.188 RESID 65 (S): H 7.687 7.687 7.778 -0.091 RESID 66 (T): N 117.478 117.478 117.720 -0.242 RESID 66 (T): HA 5.113 5.113 5.072 0.041 RESID 66 (T): C 173.387 173.387 174.043 -0.656 RESID 66 (T): CA 62.424 62.424 62.383 0.041 RESID 66 (T): CB 70.200 70.200 69.703 0.497 RESID 66 (T): H 8.593 8.593 8.399 0.194 RESID 67 (L): N 127.755 127.755 128.425 -0.670 RESID 67 (L): HA 4.932 4.932 4.570 0.362 RESID 67 (L): C 175.084 175.084 175.507 -0.423 RESID 67 (L): CA 53.671 53.671 54.013 -0.341 RESID 67 (L): CB 44.098 44.098 43.849 0.249 RESID 67 (L): H 9.288 9.288 9.188 0.100 RESID 68 (H): N 119.986 119.986 121.560 -1.574 RESID 68 (H): HA 4.915 4.915 4.925 -0.010 RESID 68 (H): C 174.005 174.005 173.977 0.028 RESID 68 (H): CA 56.008 56.008 55.369 0.639 RESID 68 (H): CB 32.658 32.658 30.814 1.844 RESID 68 (H): H 9.097 9.097 9.066 0.031 RESID 69 (L): N 123.932 123.932 128.043 -4.111 RESID 69 (L): HA 5.033 5.033 4.990 0.043 RESID 69 (L): C 175.250 175.250 174.362 0.888 RESID 69 (L): CA 53.927 53.927 53.495 0.432 RESID 69 (L): CB 43.657 43.657 44.064 -0.407 RESID 69 (L): H 8.031 8.031 9.035 -1.004 RESID 70 (V): N 123.453 123.453 126.317 -2.864 RESID 70 (V): HA 4.307 4.307 4.287 0.020 RESID 70 (V): C 174.236 174.236 174.601 -0.365 RESID 70 (V): CA 60.034 60.034 61.066 -1.032 RESID 70 (V): CB 35.108 35.108 33.675 1.433 RESID 70 (V): H 8.940 8.940 8.903 0.037 RESID 71 (L): N 123.241 123.241 128.776 -5.535 RESID 71 (L): HA 4.601 4.601 4.373 0.228 RESID 71 (L): C 177.607 177.607 176.535 1.072 RESID 71 (L): CA 54.763 54.763 54.845 -0.082 RESID 71 (L): CB 42.471 42.471 42.108 0.363 RESID 71 (L): H 8.155 8.155 8.622 -0.467 RESID 72 (R): N 123.839 123.839 126.300 -2.461 RESID 72 (R): HA 4.076 4.076 4.365 -0.289 RESID 72 (R): C 175.163 175.163 176.567 -1.404 RESID 72 (R): CA 55.909 55.909 56.240 -0.331 RESID 72 (R): CB 31.149 31.149 31.026 0.123 RESID 72 (R): H 8.365 8.365 8.427 -0.062 RESID 73 (L): N 124.497 124.497 120.221 4.276 RESID 73 (L): HA 4.249 4.249 4.316 -0.067 RESID 73 (L): C 177.192 177.192 177.510 -0.318 RESID 73 (L): CA 54.640 54.640 54.517 0.123 RESID 73 (L): CB 42.352 42.352 41.390 0.962 RESID 73 (L): H 8.219 8.219 8.348 -0.129 RESID 74 (R): N 122.174 122.174 120.901 1.273 RESID 74 (R): HA 4.134 4.134 4.231 -0.097 RESID 74 (R): C 176.717 176.717 176.574 0.143 RESID 74 (R): CA 56.554 56.554 56.300 0.254 RESID 74 (R): CB 30.421 30.421 30.681 -0.260 RESID 74 (R): H 8.334 8.334 7.584 0.750 RESID 75 (G): N 111.081 111.081 111.454 -0.373 RESID 75 (G): C 173.443 173.443 173.637 -0.194 RESID 75 (G): CA 45.126 45.126 44.748 0.378 RESID 75 (G): H 8.367 8.367 8.662 -0.295 N HA C CA CB H RESID 3 (I): 0.500 -0.576 -1.349 0.156 0.016 -0.432 RESID 4 (F): -3.171 0.503 0.279 -1.231 0.183 -0.354 RESID 5 (V): -3.534 0.098 -0.453 -1.317 1.702 -0.021 RESID 6 (R): -1.626 -0.381 0.396 -0.086 -1.335 -0.325 RESID 7 (T): -1.859 -0.350 0.552 0.326 -0.746 -0.216 RESID 8 (L): -1.817 -0.129 1.289 0.171 -0.065 0.324 RESID 9 (T): -2.205 0.114 -0.564 -0.454 0.463 -0.240 RESID 10 (G): -1.705 ----- -0.428 -0.288 ----- 0.023 RESID 11 (R): 0.546 -0.283 0.254 0.726 -0.998 -0.986 RESID 12 (T): 0.668 0.025 0.299 0.066 0.559 0.056 RESID 13 (I): -5.500 0.106 -0.336 0.547 2.937 0.156 RESID 14 (T): -4.610 0.167 -0.284 -0.464 0.580 -0.012 RESID 15 (L): -1.388 -0.108 -1.260 -0.301 0.943 -0.048 RESID 16 (E): -1.589 0.371 0.461 -0.964 -0.533 -0.503 RESID 17 (V): -1.591 -0.090 -0.527 -0.875 -0.066 0.017 RESID 18 (E): 0.464 ----- 1.035 0.114 -1.190 -0.299 RESID 19 (P): ----- -0.287 -1.945 -0.082 -0.318 ----- RESID 20 (S): -5.891 -0.066 0.286 -1.230 0.712 -1.359 RESID 21 (D): -0.752 -0.281 0.144 0.818 -0.943 0.042 RESID 22 (T): -3.061 0.110 0.523 -1.844 0.448 -0.309 RESID 23 (I): -1.039 ----- 0.827 0.090 -1.573 -0.270 RESID 24 (E): ----- -0.184 0.749 0.631 -1.682 ----- RESID 25 (N): 4.055 -0.075 -0.232 0.260 0.468 -0.162 RESID 26 (V): 1.764 -0.342 0.181 1.103 -0.340 0.121 RESID 27 (R): -1.877 0.319 1.037 -0.627 1.422 0.124 RESID 28 (A): -0.021 0.005 0.352 -0.041 -0.671 -0.334 RESID 29 (R): 0.077 -0.117 0.514 -0.382 0.317 -0.225 RESID 30 (I): -0.601 -0.290 -0.054 0.330 -0.817 -0.085 RESID 31 (Q): 2.304 -0.211 0.204 0.739 -0.364 0.066 RESID 32 (D): 0.835 -0.185 -0.746 0.598 0.464 -0.075 RESID 33 (R): -2.759 -0.259 -0.828 0.259 -0.218 -0.160 RESID 34 (E): -1.692 -0.029 -0.068 -1.581 2.202 0.143 RESID 35 (G): 1.768 ----- -0.461 0.809 ----- 0.244 RESID 36 (I): -2.055 ----- -0.899 -0.408 1.779 -1.591 RESID 38 (P): ----- -0.237 -0.621 0.182 0.816 ----- RESID 39 (D): -2.120 -0.227 -0.735 -0.803 -0.074 -0.547 RESID 40 (Q): -0.183 -0.123 -0.225 0.451 0.397 -0.260 RESID 41 (Q): -1.357 -0.342 0.338 0.551 0.358 -0.334 RESID 42 (R): -3.053 -0.216 -0.660 -0.382 0.284 -0.204 RESID 43 (L): -3.923 -0.210 -0.599 -0.958 2.700 -0.066 RESID 44 (I): -0.324 -0.159 1.191 -1.202 -0.846 -0.178 RESID 45 (F): -1.843 -0.033 -0.259 -1.024 0.544 -0.288 RESID 46 (A): 3.737 -0.238 -0.161 -0.358 -0.691 0.190 RESID 47 (G): -1.063 ----- -0.950 0.300 ----- -0.697 RESID 48 (R): 0.267 -0.080 -0.928 -0.219 0.556 0.097 RESID 49 (Q): -1.543 -0.091 -0.143 -0.207 -0.076 -0.119 RESID 50 (L): -4.211 0.054 0.747 -0.061 -0.499 -0.309 RESID 51 (E): -1.349 -0.069 -2.118 -0.646 0.560 -0.178 RESID 52 (D): -3.929 ----- -0.026 -0.794 -0.326 -0.487 RESID 53 (G): ----- ----- -0.077 -0.057 ----- ----- RESID 54 (R): -0.694 -0.376 0.293 0.010 -0.716 -0.403 RESID 55 (T): -1.213 0.100 0.570 0.125 0.724 -0.244 RESID 56 (L): -2.029 -0.157 1.641 0.481 -1.335 -0.553 RESID 57 (S): -1.554 -0.117 0.925 -0.590 0.006 -0.140 RESID 58 (D): 1.682 -0.197 0.773 0.960 -0.032 -0.096 RESID 59 (Y): 0.894 -0.079 -0.719 0.435 1.524 -0.099 RESID 60 (N): 0.234 -0.152 -0.681 -0.289 0.748 0.106 RESID 61 (I): -1.417 -0.388 -1.403 0.137 -1.473 -1.021 RESID 62 (Q): -1.222 -0.135 -0.354 -0.609 1.087 -0.908 RESID 63 (R): -0.505 -0.221 -1.063 -0.054 -0.517 -0.215 RESID 64 (E): -7.530 -1.087 -0.506 0.984 -2.306 0.163 RESID 65 (S): 2.572 -0.104 -2.398 2.332 -0.188 -0.091 RESID 66 (T): -0.242 0.041 -0.656 0.041 0.497 0.194 RESID 67 (L): -0.670 0.362 -0.423 -0.341 0.249 0.100 RESID 68 (H): -1.574 -0.010 0.028 0.639 1.844 0.031 RESID 69 (L): -4.111 0.043 0.888 0.432 -0.407 -1.004 RESID 70 (V): -2.864 0.020 -0.365 -1.032 1.433 0.037 RESID 71 (L): -5.535 0.228 1.072 -0.082 0.363 -0.467 RESID 72 (R): -2.461 -0.289 -1.404 -0.331 0.123 -0.062 RESID 73 (L): 4.276 -0.067 -0.318 0.123 0.962 -0.129 RESID 74 (R): 1.273 -0.097 0.143 0.254 -0.260 0.750 RESID 75 (G): -0.373 ----- -0.194 0.378 ----- -0.295 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 69 Average Difference: 1.202 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 74 Average Difference: 0.091 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 73 Average Difference: 0.146 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.700 ppm Count: 73 Average Difference: 0.071 +/- 0.701 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 68 Average Difference: -0.134 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 69 Average Difference: 0.205 +/- 0.384 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 127.809 -4.174 RESID 2 (Q): HA 4.945 4.945 5.141 -0.196 RESID 2 (Q): C 175.532 175.532 174.623 0.909 RESID 2 (Q): CA 55.409 55.409 54.727 0.682 RESID 2 (Q): CB 30.178 30.178 30.398 -0.221 RESID 2 (Q): H 8.758 8.758 8.584 0.174 RESID 3 (I): N 115.778 115.778 120.091 -4.313 RESID 3 (I): HA 4.063 4.063 4.551 -0.488 RESID 3 (I): C 172.370 172.370 173.464 -1.094 RESID 3 (I): CA 59.419 59.419 59.201 0.218 RESID 3 (I): CB 41.887 41.887 41.465 0.422 RESID 3 (I): H 8.332 8.332 8.479 -0.147 RESID 4 (F): N 118.678 118.678 120.416 -1.738 RESID 4 (F): HA 5.520 5.520 5.202 0.318 RESID 4 (F): C 175.137 175.137 174.695 0.442 RESID 4 (F): CA 54.970 54.970 56.226 -1.256 RESID 4 (F): CB 41.073 41.073 41.475 -0.402 RESID 4 (F): H 8.530 8.530 8.855 -0.325 RESID 5 (V): N 120.916 120.916 123.481 -2.565 RESID 5 (V): HA 4.687 4.687 4.843 -0.156 RESID 5 (V): C 174.525 174.525 175.395 -0.870 RESID 5 (V): CA 60.407 60.407 60.632 -0.225 RESID 5 (V): CB 33.966 33.966 33.482 0.484 RESID 5 (V): H 9.109 9.109 9.205 -0.096 RESID 6 (R): N 128.471 128.471 128.360 0.111 RESID 6 (R): HA 4.951 4.951 5.103 -0.152 RESID 6 (R): C 176.473 176.473 176.626 -0.153 RESID 6 (R): CA 54.545 54.545 54.664 -0.119 RESID 6 (R): CB 31.226 31.226 31.177 0.049 RESID 6 (R): H 8.931 8.931 9.283 -0.352 RESID 7 (T): N 117.140 117.140 118.372 -1.232 RESID 7 (T): HA 4.648 4.648 4.331 0.317 RESID 7 (T): C 176.629 176.629 176.151 0.478 RESID 7 (T): CA 60.971 60.971 62.026 -1.055 RESID 7 (T): CB 70.259 70.259 70.243 0.016 RESID 7 (T): H 8.670 8.670 8.635 0.035 RESID 8 (L): N 120.643 120.643 122.232 -1.589 RESID 8 (L): HA 4.118 4.118 4.215 -0.097 RESID 8 (L): C 178.830 178.830 177.624 1.206 RESID 8 (L): CA 57.619 57.619 57.288 0.331 RESID 8 (L): CB 41.881 41.881 41.749 0.132 RESID 8 (L): H 9.002 9.002 8.684 0.318 RESID 9 (T): N 105.578 105.578 108.784 -3.206 RESID 9 (T): HA 4.429 4.429 4.369 0.060 RESID 9 (T): C 175.393 175.393 175.923 -0.530 RESID 9 (T): CA 61.346 61.346 61.669 -0.323 RESID 9 (T): CB 69.219 69.219 69.568 -0.349 RESID 9 (T): H 7.500 7.500 7.525 -0.025 RESID 10 (G): N 109.475 109.475 111.256 -1.781 RESID 10 (G): C 173.877 173.877 173.925 -0.048 RESID 10 (G): CA 45.130 45.130 45.418 -0.288 RESID 10 (G): H 7.781 7.781 8.008 -0.227 RESID 11 (R): N 120.940 120.940 121.050 -0.110 RESID 11 (R): HA 4.244 4.244 4.507 -0.263 RESID 11 (R): C 175.467 175.467 175.467 0.000 RESID 11 (R): CA 56.011 56.011 55.090 0.921 RESID 11 (R): CB 30.820 30.820 31.677 -0.857 RESID 11 (R): H 7.098 7.098 8.059 -0.961 RESID 12 (T): N 120.414 120.414 123.452 -3.038 RESID 12 (T): HA 5.051 5.051 4.640 0.411 RESID 12 (T): C 174.290 174.290 173.814 0.476 RESID 12 (T): CA 62.090 62.090 62.992 -0.902 RESID 12 (T): CB 70.059 70.059 69.098 0.961 RESID 12 (T): H 8.600 8.600 8.664 -0.064 RESID 13 (I): N 125.441 125.441 130.580 -5.139 RESID 13 (I): HA 4.445 4.445 4.396 0.049 RESID 13 (I): C 174.782 174.782 175.179 -0.397 RESID 13 (I): CA 59.820 59.820 59.024 0.796 RESID 13 (I): CB 40.712 40.712 38.061 2.651 RESID 13 (I): H 9.204 9.204 9.137 0.067 RESID 14 (T): N 120.088 120.088 124.686 -4.598 RESID 14 (T): HA 4.894 4.894 4.684 0.210 RESID 14 (T): C 173.625 173.625 173.778 -0.153 RESID 14 (T): CA 61.686 61.686 62.254 -0.568 RESID 14 (T): CB 69.707 69.707 69.456 0.251 RESID 14 (T): H 8.568 8.568 8.634 -0.066 RESID 15 (L): N 125.924 125.924 128.744 -2.820 RESID 15 (L): HA 4.528 4.528 4.600 -0.072 RESID 15 (L): C 174.050 174.050 175.272 -1.222 RESID 15 (L): CA 53.150 53.150 53.555 -0.405 RESID 15 (L): CB 46.445 46.445 44.609 1.836 RESID 15 (L): H 8.682 8.682 8.666 0.016 RESID 16 (E): N 123.280 123.280 125.815 -2.535 RESID 16 (E): HA 4.722 4.722 4.522 0.200 RESID 16 (E): C 175.933 175.933 175.559 0.374 RESID 16 (E): CA 54.968 54.968 56.004 -1.036 RESID 16 (E): CB 29.344 29.344 29.893 -0.549 RESID 16 (E): H 8.091 8.091 8.642 -0.551 RESID 17 (V): N 118.847 118.847 121.353 -2.506 RESID 17 (V): HA 4.599 4.599 4.647 -0.048 RESID 17 (V): C 174.040 174.040 174.612 -0.572 RESID 17 (V): CA 58.568 58.568 59.509 -0.941 RESID 17 (V): CB 35.917 35.917 35.974 -0.057 RESID 17 (V): H 8.834 8.834 8.843 -0.009 RESID 18 (E): N 119.485 119.485 119.114 0.371 RESID 18 (E): C 176.152 176.152 174.944 1.208 RESID 18 (E): CA 52.757 52.757 52.957 -0.200 RESID 18 (E): CB 30.527 30.527 31.255 -0.728 RESID 18 (E): H 8.506 8.506 8.721 -0.215 RESID 19 (P): HA 3.961 3.961 4.235 -0.274 RESID 19 (P): C 175.090 175.090 176.923 -1.833 RESID 19 (P): CA 65.194 65.194 65.373 -0.179 RESID 19 (P): CB 31.706 31.706 32.117 -0.411 RESID 20 (S): N 103.878 103.878 107.633 -3.755 RESID 20 (S): HA 4.224 4.224 4.356 -0.132 RESID 20 (S): C 174.223 174.223 173.943 0.280 RESID 20 (S): CA 57.265 57.265 57.850 -0.585 RESID 20 (S): CB 63.366 63.366 62.781 0.585 RESID 20 (S): H 6.925 6.925 8.260 -1.335 RESID 21 (D): N 123.859 123.859 124.056 -0.197 RESID 21 (D): HA 4.525 4.525 4.808 -0.283 RESID 21 (D): C 175.982 175.982 175.977 0.005 RESID 21 (D): CA 55.545 55.545 54.146 1.399 RESID 21 (D): CB 40.785 40.785 42.004 -1.219 RESID 21 (D): H 7.887 7.887 7.959 -0.072 RESID 22 (T): N 109.042 109.042 112.879 -3.837 RESID 22 (T): HA 4.673 4.673 4.602 0.071 RESID 22 (T): C 176.690 176.690 176.261 0.429 RESID 22 (T): CA 59.642 59.642 61.808 -2.166 RESID 22 (T): CB 71.029 71.029 70.487 0.541 RESID 22 (T): H 7.887 7.887 8.412 -0.525 RESID 23 (I): N 120.060 120.060 122.521 -2.461 RESID 23 (I): C 178.601 178.601 177.941 0.660 RESID 23 (I): CA 62.172 62.172 62.845 -0.673 RESID 23 (I): CB 34.572 34.572 36.378 -1.806 RESID 23 (I): H 8.405 8.405 8.666 -0.261 RESID 24 (E): HA 3.802 3.802 3.993 -0.191 RESID 24 (E): C 179.319 179.319 178.684 0.635 RESID 24 (E): CA 60.527 60.527 60.006 0.521 RESID 24 (E): CB 27.632 27.632 29.410 -1.778 RESID 25 (N): N 122.140 122.140 118.120 4.020 RESID 25 (N): HA 4.401 4.401 4.476 -0.075 RESID 25 (N): C 177.799 177.799 178.110 -0.311 RESID 25 (N): CA 56.158 56.158 55.916 0.242 RESID 25 (N): CB 38.476 38.476 38.201 0.275 RESID 25 (N): H 7.626 7.626 7.854 -0.228 RESID 26 (V): N 122.256 122.256 121.253 1.003 RESID 26 (V): HA 3.261 3.261 3.514 -0.253 RESID 26 (V): C 177.913 177.913 177.645 0.268 RESID 26 (V): CA 67.519 67.519 67.081 0.438 RESID 26 (V): CB 30.781 30.781 31.649 -0.868 RESID 26 (V): H 7.850 7.850 8.012 -0.162 RESID 27 (R): N 117.510 117.510 118.914 -1.404 RESID 27 (R): HA 4.307 4.307 4.022 0.285 RESID 27 (R): C 179.974 179.974 178.726 1.248 RESID 27 (R): CA 59.104 59.104 59.422 -0.318 RESID 27 (R): CB 31.290 31.290 30.002 1.288 RESID 27 (R): H 8.626 8.626 8.424 0.202 RESID 28 (A): N 122.219 122.219 123.044 -0.825 RESID 28 (A): HA 4.004 4.004 4.164 -0.160 RESID 28 (A): C 179.830 179.830 179.559 0.271 RESID 28 (A): CA 55.187 55.187 54.824 0.363 RESID 28 (A): CB 17.680 17.680 18.409 -0.729 RESID 28 (A): H 7.729 7.729 8.189 -0.460 RESID 29 (R): N 118.597 118.597 118.514 0.083 RESID 29 (R): HA 4.073 4.073 4.197 -0.124 RESID 29 (R): C 179.777 179.777 179.167 0.610 RESID 29 (R): CA 58.730 58.730 59.084 -0.354 RESID 29 (R): CB 30.472 30.472 30.143 0.329 RESID 29 (R): H 7.724 7.724 7.917 -0.193 RESID 30 (I): N 120.180 120.180 120.251 -0.071 RESID 30 (I): HA 3.372 3.372 3.695 -0.323 RESID 30 (I): C 177.651 177.651 177.319 0.332 RESID 30 (I): CA 65.438 65.438 64.956 0.482 RESID 30 (I): CB 36.969 36.969 37.871 -0.902 RESID 30 (I): H 8.083 8.083 7.921 0.162 RESID 31 (Q): N 122.801 122.801 120.657 2.144 RESID 31 (Q): HA 3.718 3.718 3.978 -0.260 RESID 31 (Q): C 178.407 178.407 178.672 -0.265 RESID 31 (Q): CA 59.638 59.638 59.136 0.502 RESID 31 (Q): CB 27.647 27.647 28.372 -0.725 RESID 31 (Q): H 8.402 8.402 8.206 0.196 RESID 32 (D): N 119.437 119.437 119.425 0.012 RESID 32 (D): HA 4.224 4.224 4.426 -0.202 RESID 32 (D): C 177.293 177.293 177.699 -0.406 RESID 32 (D): CA 57.121 57.121 56.591 0.530 RESID 32 (D): CB 41.061 41.061 40.478 0.583 RESID 32 (D): H 7.927 7.927 7.965 -0.038 RESID 33 (R): N 115.830 115.830 116.935 -1.105 RESID 33 (R): HA 4.157 4.157 4.586 -0.429 RESID 33 (R): C 177.476 177.476 177.158 0.318 RESID 33 (R): CA 57.189 57.189 56.441 0.747 RESID 33 (R): CB 30.945 30.945 31.608 -0.663 RESID 33 (R): H 7.483 7.483 7.783 -0.300 RESID 34 (E): N 114.542 114.542 116.734 -2.192 RESID 34 (E): HA 4.338 4.338 4.431 -0.093 RESID 34 (E): C 177.414 177.414 177.566 -0.152 RESID 34 (E): CA 55.521 55.521 56.755 -1.234 RESID 34 (E): CB 32.594 32.594 31.492 1.102 RESID 34 (E): H 8.494 8.494 8.241 0.253 RESID 35 (G): N 109.092 109.092 107.529 1.563 RESID 35 (G): C 173.805 173.805 173.998 -0.193 RESID 35 (G): CA 46.044 46.044 45.203 0.841 RESID 35 (G): H 8.185 8.185 8.043 0.142 RESID 36 (I): N 119.935 119.935 121.888 -1.953 RESID 36 (I): C 173.237 173.237 174.153 -0.916 RESID 36 (I): CA 57.537 57.537 56.741 0.796 RESID 36 (I): CB 40.384 40.384 38.141 2.243 RESID 36 (I): H 6.068 6.068 7.670 -1.602 RESID 38 (P): HA 3.919 3.919 4.166 -0.247 RESID 38 (P): C 177.523 177.523 178.473 -0.950 RESID 38 (P): CA 65.763 65.763 65.634 0.129 RESID 38 (P): CB 32.570 32.570 31.657 0.913 RESID 39 (D): N 113.259 113.259 116.836 -3.577 RESID 39 (D): HA 4.268 4.268 4.427 -0.159 RESID 39 (D): C 176.487 176.487 177.899 -1.412 RESID 39 (D): CA 55.361 55.361 57.163 -1.802 RESID 39 (D): CB 39.701 39.701 40.021 -0.320 RESID 39 (D): H 8.301 8.301 8.974 -0.673 RESID 40 (Q): N 116.910 116.910 116.602 0.308 RESID 40 (Q): HA 4.309 4.309 4.489 -0.180 RESID 40 (Q): C 175.138 175.138 175.279 -0.141 RESID 40 (Q): CA 55.634 55.634 54.957 0.677 RESID 40 (Q): CB 30.061 30.061 29.714 0.347 RESID 40 (Q): H 7.750 7.750 7.995 -0.245 RESID 41 (Q): N 118.112 118.112 119.090 -0.978 RESID 41 (Q): HA 4.282 4.282 4.730 -0.448 RESID 41 (Q): C 175.382 175.382 175.585 -0.203 RESID 41 (Q): CA 55.656 55.656 55.230 0.426 RESID 41 (Q): CB 31.208 31.208 30.953 0.255 RESID 41 (Q): H 7.353 7.353 7.530 -0.177 RESID 42 (R): N 123.915 123.915 122.225 1.690 RESID 42 (R): HA 4.369 4.369 4.674 -0.305 RESID 42 (R): C 173.501 173.501 174.150 -0.649 RESID 42 (R): CA 54.678 54.678 53.974 0.705 RESID 42 (R): CB 31.434 31.434 32.636 -1.202 RESID 42 (R): H 8.710 8.710 8.639 0.071 RESID 43 (L): N 124.217 124.217 125.363 -1.146 RESID 43 (L): HA 5.170 5.170 5.432 -0.262 RESID 43 (L): C 175.293 175.293 175.736 -0.443 RESID 43 (L): CA 52.916 52.916 53.700 -0.784 RESID 43 (L): CB 45.962 45.962 44.614 1.348 RESID 43 (L): H 8.565 8.565 8.881 -0.316 RESID 44 (I): N 122.043 122.043 120.837 1.206 RESID 44 (I): HA 4.802 4.802 4.867 -0.065 RESID 44 (I): C 175.437 175.437 174.336 1.101 RESID 44 (I): CA 58.829 58.829 60.107 -1.278 RESID 44 (I): CB 40.949 40.949 41.430 -0.481 RESID 44 (I): H 9.029 9.029 9.086 -0.057 RESID 45 (F): N 124.468 124.468 127.022 -2.554 RESID 45 (F): HA 5.042 5.042 5.106 -0.064 RESID 45 (F): C 174.454 174.454 174.778 -0.324 RESID 45 (F): CA 56.217 56.217 56.895 -0.678 RESID 45 (F): CB 43.314 43.314 42.639 0.674 RESID 45 (F): H 8.749 8.749 9.018 -0.269 RESID 46 (A): N 133.393 133.393 129.847 3.546 RESID 46 (A): HA 3.557 3.557 3.701 -0.144 RESID 46 (A): C 177.125 177.125 177.327 -0.202 RESID 46 (A): CA 52.449 52.449 52.642 -0.194 RESID 46 (A): CB 16.302 16.302 16.602 -0.299 RESID 46 (A): H 8.969 8.969 8.738 0.231 RESID 47 (G): N 102.291 102.291 103.659 -1.368 RESID 47 (G): C 173.527 173.527 174.131 -0.604 RESID 47 (G): CA 45.289 45.289 44.916 0.373 RESID 47 (G): H 7.904 7.904 8.478 -0.574 RESID 48 (R): N 121.697 121.697 121.869 -0.172 RESID 48 (R): HA 4.483 4.483 4.589 -0.106 RESID 48 (R): C 174.250 174.250 174.752 -0.502 RESID 48 (R): CA 54.536 54.536 54.899 -0.363 RESID 48 (R): CB 32.334 32.334 32.126 0.208 RESID 48 (R): H 7.942 7.942 7.742 0.200 RESID 49 (Q): N 123.423 123.423 126.332 -2.909 RESID 49 (Q): HA 4.433 4.433 4.396 0.037 RESID 49 (Q): C 175.217 175.217 175.128 0.089 RESID 49 (Q): CA 55.824 55.824 56.479 -0.655 RESID 49 (Q): CB 29.378 29.378 28.912 0.466 RESID 49 (Q): H 8.588 8.588 8.654 -0.066 RESID 50 (L): N 124.828 124.828 129.363 -4.535 RESID 50 (L): HA 3.896 3.896 3.983 -0.087 RESID 50 (L): C 176.680 176.680 175.742 0.938 RESID 50 (L): CA 54.287 54.287 54.007 0.280 RESID 50 (L): CB 41.317 41.317 42.481 -1.164 RESID 50 (L): H 8.444 8.444 8.947 -0.503 RESID 51 (E): N 123.313 123.313 120.323 2.990 RESID 51 (E): HA 4.452 4.452 4.638 -0.186 RESID 51 (E): C 174.438 174.438 175.689 -1.251 RESID 51 (E): CA 54.942 54.942 54.250 0.692 RESID 51 (E): CB 32.217 32.217 33.225 -1.008 RESID 51 (E): H 8.250 8.250 8.503 -0.253 RESID 52 (D): N 119.305 119.305 122.036 -2.731 RESID 52 (D): C 177.576 177.576 177.500 0.076 RESID 52 (D): CA 55.439 55.439 55.303 0.136 RESID 52 (D): CB 40.374 40.374 41.052 -0.678 RESID 52 (D): H 8.285 8.285 8.611 -0.326 RESID 53 (G): C 174.245 174.245 174.460 -0.215 RESID 53 (G): CA 44.983 44.983 45.189 -0.206 RESID 54 (R): N 118.866 118.866 121.216 -2.350 RESID 54 (R): HA 4.662 4.662 4.801 -0.139 RESID 54 (R): C 175.360 175.360 175.937 -0.577 RESID 54 (R): CA 53.905 53.905 53.528 0.377 RESID 54 (R): CB 33.560 33.560 31.749 1.811 RESID 54 (R): H 7.236 7.236 7.506 -0.270 RESID 55 (T): N 109.932 109.932 112.156 -2.224 RESID 55 (T): HA 5.082 5.082 4.881 0.201 RESID 55 (T): C 176.366 176.366 176.359 0.007 RESID 55 (T): CA 59.655 59.655 60.602 -0.947 RESID 55 (T): CB 72.290 72.290 70.840 1.450 RESID 55 (T): H 8.876 8.876 8.891 -0.015 RESID 56 (L): N 118.277 118.277 121.069 -2.792 RESID 56 (L): HA 3.910 3.910 4.066 -0.156 RESID 56 (L): C 180.572 180.572 178.993 1.579 RESID 56 (L): CA 58.753 58.753 58.213 0.540 RESID 56 (L): CB 40.221 40.221 41.412 -1.191 RESID 56 (L): H 8.077 8.077 8.654 -0.577 RESID 57 (S): N 113.377 113.377 114.536 -1.159 RESID 57 (S): HA 4.103 4.103 4.177 -0.074 RESID 57 (S): C 178.080 178.080 177.095 0.985 RESID 57 (S): CA 61.041 61.041 61.297 -0.256 RESID 57 (S): CB 62.472 62.472 62.704 -0.232 RESID 57 (S): H 8.339 8.339 8.566 -0.227 RESID 58 (D): N 124.332 124.332 121.946 2.386 RESID 58 (D): HA 4.167 4.167 4.328 -0.161 RESID 58 (D): C 177.173 177.173 176.345 0.828 RESID 58 (D): CA 57.445 57.445 56.398 1.047 RESID 58 (D): CB 40.287 40.287 40.276 0.011 RESID 58 (D): H 7.789 7.789 7.898 -0.109 RESID 59 (Y): N 115.807 115.807 115.289 0.518 RESID 59 (Y): HA 4.455 4.455 4.575 -0.120 RESID 59 (Y): C 174.445 174.445 174.785 -0.340 RESID 59 (Y): CA 58.351 58.351 57.571 0.780 RESID 59 (Y): CB 39.887 39.887 38.210 1.677 RESID 59 (Y): H 7.183 7.183 7.260 -0.077 RESID 60 (N): N 115.490 115.490 115.545 -0.055 RESID 60 (N): HA 4.216 4.216 4.350 -0.134 RESID 60 (N): C 173.986 173.986 174.204 -0.218 RESID 60 (N): CA 54.193 54.193 54.678 -0.485 RESID 60 (N): CB 37.215 37.215 36.457 0.758 RESID 60 (N): H 8.041 8.041 7.925 0.116 RESID 61 (I): N 118.811 118.811 119.750 -0.939 RESID 61 (I): HA 3.159 3.159 3.666 -0.507 RESID 61 (I): C 174.202 174.202 174.995 -0.793 RESID 61 (I): CA 62.449 62.449 61.497 0.952 RESID 61 (I): CB 36.592 36.592 37.824 -1.232 RESID 61 (I): H 7.016 7.016 8.265 -1.249 RESID 62 (Q): N 124.972 124.972 125.914 -0.942 RESID 62 (Q): HA 4.381 4.381 4.660 -0.279 RESID 62 (Q): C 175.245 175.245 175.115 0.130 RESID 62 (Q): CA 53.510 53.510 53.221 0.289 RESID 62 (Q): CB 31.806 31.806 31.604 0.202 RESID 62 (Q): H 7.486 7.486 8.232 -0.746 RESID 63 (R): N 120.380 120.380 120.223 0.157 RESID 63 (R): HA 3.827 3.827 4.069 -0.242 RESID 63 (R): C 175.804 175.804 176.940 -1.136 RESID 63 (R): CA 57.696 57.696 57.934 -0.238 RESID 63 (R): CB 30.032 30.032 30.627 -0.595 RESID 63 (R): H 8.331 8.331 8.453 -0.122 RESID 64 (E): N 115.308 115.308 121.910 -6.602 RESID 64 (E): HA 3.177 3.177 4.339 -1.162 RESID 64 (E): C 175.039 175.039 175.313 -0.274 RESID 64 (E): CA 58.743 58.743 57.925 0.819 RESID 64 (E): CB 25.967 25.967 27.655 -1.688 RESID 64 (E): H 9.208 9.208 9.023 0.185 RESID 65 (S): N 115.356 115.356 114.346 1.010 RESID 65 (S): HA 4.481 4.481 4.844 -0.363 RESID 65 (S): C 171.932 171.932 173.527 -1.595 RESID 65 (S): CA 61.046 61.046 57.973 3.073 RESID 65 (S): CB 64.853 64.853 65.500 -0.647 RESID 65 (S): H 7.687 7.687 7.819 -0.132 RESID 66 (T): N 117.478 117.478 120.594 -3.116 RESID 66 (T): HA 5.113 5.113 5.079 0.034 RESID 66 (T): C 173.387 173.387 173.849 -0.462 RESID 66 (T): CA 62.424 62.424 62.143 0.281 RESID 66 (T): CB 70.200 70.200 69.370 0.830 RESID 66 (T): H 8.593 8.593 8.837 -0.244 RESID 67 (L): N 127.755 127.755 128.212 -0.457 RESID 67 (L): HA 4.932 4.932 4.849 0.083 RESID 67 (L): C 175.084 175.084 175.558 -0.474 RESID 67 (L): CA 53.671 53.671 53.954 -0.283 RESID 67 (L): CB 44.098 44.098 43.970 0.128 RESID 67 (L): H 9.288 9.288 9.180 0.108 RESID 68 (H): N 119.986 119.986 121.153 -1.167 RESID 68 (H): HA 4.915 4.915 4.905 0.010 RESID 68 (H): C 174.005 174.005 173.799 0.206 RESID 68 (H): CA 56.008 56.008 55.318 0.690 RESID 68 (H): CB 32.658 32.658 31.307 1.351 RESID 68 (H): H 9.097 9.097 9.181 -0.084 RESID 69 (L): N 123.932 123.932 127.581 -3.649 RESID 69 (L): HA 5.033 5.033 5.247 -0.214 RESID 69 (L): C 175.250 175.250 174.453 0.797 RESID 69 (L): CA 53.927 53.927 53.252 0.675 RESID 69 (L): CB 43.657 43.657 44.721 -1.064 RESID 69 (L): H 8.031 8.031 8.778 -0.747 RESID 70 (V): N 123.453 123.453 119.943 3.510 RESID 70 (V): HA 4.307 4.307 4.598 -0.291 RESID 70 (V): C 174.236 174.236 174.203 0.033 RESID 70 (V): CA 60.034 60.034 59.465 0.569 RESID 70 (V): CB 35.108 35.108 35.275 -0.167 RESID 70 (V): H 8.940 8.940 8.975 -0.035 RESID 71 (L): N 123.241 123.241 121.200 2.041 RESID 71 (L): HA 4.601 4.601 4.934 -0.333 RESID 71 (L): C 177.607 177.607 176.979 0.628 RESID 71 (L): CA 54.763 54.763 53.847 0.916 RESID 71 (L): CB 42.471 42.471 43.049 -0.578 RESID 71 (L): H 8.155 8.155 8.290 -0.135 RESID 72 (R): N 123.839 123.839 124.118 -0.279 RESID 72 (R): HA 4.076 4.076 4.147 -0.071 RESID 72 (R): C 175.163 175.163 176.234 -1.071 RESID 72 (R): CA 55.909 55.909 58.273 -2.364 RESID 72 (R): CB 31.149 31.149 30.907 0.242 RESID 72 (R): H 8.365 8.365 8.662 -0.297 RESID 73 (L): N 124.497 124.497 118.298 6.199 RESID 73 (L): HA 4.249 4.249 4.492 -0.243 RESID 73 (L): C 177.192 177.192 176.863 0.329 RESID 73 (L): CA 54.640 54.640 52.962 1.678 RESID 73 (L): CB 42.352 42.352 43.077 -0.725 RESID 73 (L): H 8.219 8.219 7.979 0.240 RESID 74 (R): N 122.174 122.174 122.952 -0.778 RESID 74 (R): HA 4.134 4.134 4.061 0.073 RESID 74 (R): C 176.717 176.717 176.895 -0.178 RESID 74 (R): CA 56.554 56.554 57.258 -0.704 RESID 74 (R): CB 30.421 30.421 29.211 1.210 RESID 74 (R): H 8.334 8.334 8.734 -0.400 RESID 75 (G): N 111.081 111.081 113.733 -2.652 RESID 75 (G): C 173.443 173.443 174.435 -0.992 RESID 75 (G): CA 45.126 45.126 44.489 0.637 RESID 75 (G): H 8.367 8.367 8.622 -0.255 N HA C CA CB H RESID 3 (I): -4.313 -0.488 -1.094 0.218 0.422 -0.147 RESID 4 (F): -1.738 0.318 0.442 -1.256 -0.402 -0.325 RESID 5 (V): -2.565 -0.156 -0.870 -0.225 0.484 -0.096 RESID 6 (R): 0.111 -0.152 -0.153 -0.119 0.049 -0.352 RESID 7 (T): -1.232 0.317 0.478 -1.055 0.016 0.035 RESID 8 (L): -1.589 -0.097 1.206 0.331 0.132 0.318 RESID 9 (T): -3.206 0.060 -0.530 -0.323 -0.349 -0.025 RESID 10 (G): -1.781 ----- -0.048 -0.288 ----- -0.227 RESID 11 (R): -0.110 -0.263 0.000 0.921 -0.857 -0.961 RESID 12 (T): -3.038 0.411 0.476 -0.902 0.961 -0.064 RESID 13 (I): -5.139 0.049 -0.397 0.796 2.651 0.067 RESID 14 (T): -4.598 0.210 -0.153 -0.568 0.251 -0.066 RESID 15 (L): -2.820 -0.072 -1.222 -0.405 1.836 0.016 RESID 16 (E): -2.535 0.200 0.374 -1.036 -0.549 -0.551 RESID 17 (V): -2.506 -0.048 -0.572 -0.941 -0.057 -0.009 RESID 18 (E): 0.371 ----- 1.208 -0.200 -0.728 -0.215 RESID 19 (P): ----- -0.274 -1.833 -0.179 -0.411 ----- RESID 20 (S): -3.755 -0.132 0.280 -0.585 0.585 -1.335 RESID 21 (D): -0.197 -0.283 0.005 1.399 -1.219 -0.072 RESID 22 (T): -3.837 0.071 0.429 -2.166 0.541 -0.525 RESID 23 (I): -2.461 ----- 0.660 -0.673 -1.806 -0.261 RESID 24 (E): ----- -0.191 0.635 0.521 -1.778 ----- RESID 25 (N): 4.020 -0.075 -0.311 0.242 0.275 -0.228 RESID 26 (V): 1.003 -0.253 0.268 0.438 -0.868 -0.162 RESID 27 (R): -1.404 0.285 1.248 -0.318 1.288 0.202 RESID 28 (A): -0.825 -0.160 0.271 0.363 -0.729 -0.460 RESID 29 (R): 0.083 -0.124 0.610 -0.354 0.329 -0.193 RESID 30 (I): -0.071 -0.323 0.332 0.482 -0.902 0.162 RESID 31 (Q): 2.144 -0.260 -0.265 0.502 -0.725 0.196 RESID 32 (D): 0.012 -0.202 -0.406 0.530 0.583 -0.038 RESID 33 (R): -1.105 -0.429 0.318 0.747 -0.663 -0.300 RESID 34 (E): -2.192 -0.093 -0.152 -1.234 1.102 0.253 RESID 35 (G): 1.563 ----- -0.193 0.841 ----- 0.142 RESID 36 (I): -1.953 ----- -0.916 0.796 2.243 -1.602 RESID 38 (P): ----- -0.247 -0.950 0.129 0.913 ----- RESID 39 (D): -3.577 -0.159 -1.412 -1.802 -0.320 -0.673 RESID 40 (Q): 0.308 -0.180 -0.141 0.677 0.347 -0.245 RESID 41 (Q): -0.978 -0.448 -0.203 0.426 0.255 -0.177 RESID 42 (R): 1.690 -0.305 -0.649 0.705 -1.202 0.071 RESID 43 (L): -1.146 -0.262 -0.443 -0.784 1.348 -0.316 RESID 44 (I): 1.206 -0.065 1.101 -1.278 -0.481 -0.057 RESID 45 (F): -2.554 -0.064 -0.324 -0.678 0.674 -0.269 RESID 46 (A): 3.546 -0.144 -0.202 -0.194 -0.299 0.231 RESID 47 (G): -1.368 ----- -0.604 0.373 ----- -0.574 RESID 48 (R): -0.172 -0.106 -0.502 -0.363 0.208 0.200 RESID 49 (Q): -2.909 0.037 0.089 -0.655 0.466 -0.066 RESID 50 (L): -4.535 -0.087 0.938 0.280 -1.164 -0.503 RESID 51 (E): 2.990 -0.186 -1.251 0.692 -1.008 -0.253 RESID 52 (D): -2.731 ----- 0.076 0.136 -0.678 -0.326 RESID 53 (G): ----- ----- -0.215 -0.206 ----- ----- RESID 54 (R): -2.350 -0.139 -0.577 0.377 1.811 -0.270 RESID 55 (T): -2.224 0.201 0.007 -0.947 1.450 -0.015 RESID 56 (L): -2.792 -0.156 1.579 0.540 -1.191 -0.577 RESID 57 (S): -1.159 -0.074 0.985 -0.256 -0.232 -0.227 RESID 58 (D): 2.386 -0.161 0.828 1.047 0.011 -0.109 RESID 59 (Y): 0.518 -0.120 -0.340 0.780 1.677 -0.077 RESID 60 (N): -0.055 -0.134 -0.218 -0.485 0.758 0.116 RESID 61 (I): -0.939 -0.507 -0.793 0.952 -1.232 -1.249 RESID 62 (Q): -0.942 -0.279 0.130 0.289 0.202 -0.746 RESID 63 (R): 0.157 -0.242 -1.136 -0.238 -0.595 -0.122 RESID 64 (E): -6.602 -1.162 -0.274 0.819 -1.688 0.185 RESID 65 (S): 1.010 -0.363 -1.595 3.073 -0.647 -0.132 RESID 66 (T): -3.116 0.034 -0.462 0.281 0.830 -0.244 RESID 67 (L): -0.457 0.083 -0.474 -0.283 0.128 0.108 RESID 68 (H): -1.167 0.010 0.206 0.690 1.351 -0.084 RESID 69 (L): -3.649 -0.214 0.797 0.675 -1.064 -0.747 RESID 70 (V): 3.510 -0.291 0.033 0.569 -0.167 -0.035 RESID 71 (L): 2.041 -0.333 0.628 0.916 -0.578 -0.135 RESID 72 (R): -0.279 -0.071 -1.071 -2.364 0.242 -0.297 RESID 73 (L): 6.199 -0.243 0.329 1.678 -0.725 0.240 RESID 74 (R): -0.778 0.073 -0.178 -0.704 1.210 -0.400 RESID 75 (G): -2.652 ----- -0.992 0.637 ----- -0.255 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 69 Average Difference: 1.064 +/- 2.362 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: 0.087 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.720 ppm Count: 73 Average Difference: 0.086 +/- 0.720 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 73 Average Difference: -0.034 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 68 Average Difference: -0.031 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 69 Average Difference: 0.213 +/- 0.368 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 124.055 -0.420 RESID 2 (Q): HA 4.945 4.945 5.455 -0.510 RESID 2 (Q): C 175.532 175.532 175.192 0.340 RESID 2 (Q): CA 55.409 55.409 54.170 1.239 RESID 2 (Q): CB 30.178 30.178 31.982 -1.804 RESID 2 (Q): H 8.758 8.758 8.398 0.360 RESID 3 (I): N 115.778 115.778 115.605 0.173 RESID 3 (I): HA 4.063 4.063 4.521 -0.458 RESID 3 (I): C 172.370 172.370 173.602 -1.232 RESID 3 (I): CA 59.419 59.419 59.574 -0.155 RESID 3 (I): CB 41.887 41.887 41.782 0.105 RESID 3 (I): H 8.332 8.332 8.761 -0.429 RESID 4 (F): N 118.678 118.678 119.849 -1.171 RESID 4 (F): HA 5.520 5.520 5.212 0.308 RESID 4 (F): C 175.137 175.137 174.907 0.230 RESID 4 (F): CA 54.970 54.970 56.138 -1.168 RESID 4 (F): CB 41.073 41.073 41.851 -0.778 RESID 4 (F): H 8.530 8.530 8.912 -0.382 RESID 5 (V): N 120.916 120.916 122.226 -1.310 RESID 5 (V): HA 4.687 4.687 4.683 0.004 RESID 5 (V): C 174.525 174.525 174.695 -0.170 RESID 5 (V): CA 60.407 60.407 61.307 -0.900 RESID 5 (V): CB 33.966 33.966 33.709 0.257 RESID 5 (V): H 9.109 9.109 9.212 -0.103 RESID 6 (R): N 128.471 128.471 130.100 -1.629 RESID 6 (R): HA 4.951 4.951 4.953 -0.002 RESID 6 (R): C 176.473 176.473 176.221 0.252 RESID 6 (R): CA 54.545 54.545 54.774 -0.229 RESID 6 (R): CB 31.226 31.226 31.564 -0.338 RESID 6 (R): H 8.931 8.931 9.105 -0.174 RESID 7 (T): N 117.140 117.140 120.546 -3.406 RESID 7 (T): HA 4.648 4.648 4.615 0.033 RESID 7 (T): C 176.629 176.629 176.133 0.496 RESID 7 (T): CA 60.971 60.971 61.236 -0.265 RESID 7 (T): CB 70.259 70.259 70.564 -0.305 RESID 7 (T): H 8.670 8.670 8.858 -0.188 RESID 8 (L): N 120.643 120.643 122.009 -1.366 RESID 8 (L): HA 4.118 4.118 4.292 -0.174 RESID 8 (L): C 178.830 178.830 177.582 1.248 RESID 8 (L): CA 57.619 57.619 56.983 0.636 RESID 8 (L): CB 41.881 41.881 41.966 -0.085 RESID 8 (L): H 9.002 9.002 8.776 0.226 RESID 9 (T): N 105.578 105.578 108.284 -2.706 RESID 9 (T): HA 4.429 4.429 4.253 0.176 RESID 9 (T): C 175.393 175.393 175.715 -0.322 RESID 9 (T): CA 61.346 61.346 62.653 -1.306 RESID 9 (T): CB 69.219 69.219 69.105 0.114 RESID 9 (T): H 7.500 7.500 8.003 -0.503 RESID 10 (G): N 109.475 109.475 111.649 -2.174 RESID 10 (G): C 173.877 173.877 173.409 0.468 RESID 10 (G): CA 45.130 45.130 44.869 0.261 RESID 10 (G): H 7.781 7.781 8.091 -0.310 RESID 11 (R): N 120.940 120.940 121.900 -0.960 RESID 11 (R): HA 4.244 4.244 4.463 -0.219 RESID 11 (R): C 175.467 175.467 175.079 0.388 RESID 11 (R): CA 56.011 56.011 55.422 0.589 RESID 11 (R): CB 30.820 30.820 31.111 -0.291 RESID 11 (R): H 7.098 7.098 7.533 -0.435 RESID 12 (T): N 120.414 120.414 123.530 -3.116 RESID 12 (T): HA 5.051 5.051 4.642 0.409 RESID 12 (T): C 174.290 174.290 174.135 0.155 RESID 12 (T): CA 62.090 62.090 63.443 -1.353 RESID 12 (T): CB 70.059 70.059 69.000 1.059 RESID 12 (T): H 8.600 8.600 8.665 -0.065 RESID 13 (I): N 125.441 125.441 130.633 -5.192 RESID 13 (I): HA 4.445 4.445 4.357 0.088 RESID 13 (I): C 174.782 174.782 175.081 -0.299 RESID 13 (I): CA 59.820 59.820 60.303 -0.483 RESID 13 (I): CB 40.712 40.712 40.452 0.260 RESID 13 (I): H 9.204 9.204 8.954 0.250 RESID 14 (T): N 120.088 120.088 123.953 -3.865 RESID 14 (T): HA 4.894 4.894 4.611 0.283 RESID 14 (T): C 173.625 173.625 173.797 -0.172 RESID 14 (T): CA 61.686 61.686 62.071 -0.385 RESID 14 (T): CB 69.707 69.707 69.013 0.694 RESID 14 (T): H 8.568 8.568 8.581 -0.013 RESID 15 (L): N 125.924 125.924 128.448 -2.524 RESID 15 (L): HA 4.528 4.528 4.601 -0.073 RESID 15 (L): C 174.050 174.050 175.403 -1.353 RESID 15 (L): CA 53.150 53.150 53.512 -0.362 RESID 15 (L): CB 46.445 46.445 44.407 2.038 RESID 15 (L): H 8.682 8.682 8.816 -0.134 RESID 16 (E): N 123.280 123.280 125.271 -1.991 RESID 16 (E): HA 4.722 4.722 4.532 0.190 RESID 16 (E): C 175.933 175.933 175.444 0.489 RESID 16 (E): CA 54.968 54.968 56.176 -1.208 RESID 16 (E): CB 29.344 29.344 29.654 -0.310 RESID 16 (E): H 8.091 8.091 8.597 -0.506 RESID 17 (V): N 118.847 118.847 119.094 -0.247 RESID 17 (V): HA 4.599 4.599 4.727 -0.128 RESID 17 (V): C 174.040 174.040 174.875 -0.835 RESID 17 (V): CA 58.568 58.568 59.266 -0.698 RESID 17 (V): CB 35.917 35.917 35.196 0.722 RESID 17 (V): H 8.834 8.834 8.419 0.415 RESID 18 (E): N 119.485 119.485 120.304 -0.819 RESID 18 (E): C 176.152 176.152 174.930 1.222 RESID 18 (E): CA 52.757 52.757 52.773 -0.015 RESID 18 (E): CB 30.527 30.527 31.268 -0.741 RESID 18 (E): H 8.506 8.506 8.665 -0.159 RESID 19 (P): HA 3.961 3.961 4.181 -0.220 RESID 19 (P): C 175.090 175.090 176.971 -1.881 RESID 19 (P): CA 65.194 65.194 65.531 -0.338 RESID 19 (P): CB 31.706 31.706 31.961 -0.255 RESID 20 (S): N 103.878 103.878 108.253 -4.375 RESID 20 (S): HA 4.224 4.224 4.300 -0.076 RESID 20 (S): C 174.223 174.223 173.801 0.422 RESID 20 (S): CA 57.265 57.265 58.416 -1.151 RESID 20 (S): CB 63.366 63.366 62.673 0.693 RESID 20 (S): H 6.925 6.925 8.317 -1.392 RESID 21 (D): N 123.859 123.859 124.581 -0.722 RESID 21 (D): HA 4.525 4.525 4.829 -0.304 RESID 21 (D): C 175.982 175.982 175.687 0.295 RESID 21 (D): CA 55.545 55.545 54.840 0.705 RESID 21 (D): CB 40.785 40.785 41.922 -1.137 RESID 21 (D): H 7.887 7.887 7.977 -0.090 RESID 22 (T): N 109.042 109.042 112.537 -3.495 RESID 22 (T): HA 4.673 4.673 4.532 0.141 RESID 22 (T): C 176.690 176.690 176.179 0.511 RESID 22 (T): CA 59.642 59.642 61.518 -1.876 RESID 22 (T): CB 71.029 71.029 70.210 0.819 RESID 22 (T): H 7.887 7.887 8.353 -0.466 RESID 23 (I): N 120.060 120.060 121.341 -1.281 RESID 23 (I): C 178.601 178.601 177.657 0.944 RESID 23 (I): CA 62.172 62.172 62.730 -0.558 RESID 23 (I): CB 34.572 34.572 36.237 -1.665 RESID 23 (I): H 8.405 8.405 8.618 -0.213 RESID 24 (E): HA 3.802 3.802 4.028 -0.226 RESID 24 (E): C 179.319 179.319 178.654 0.665 RESID 24 (E): CA 60.527 60.527 59.723 0.804 RESID 24 (E): CB 27.632 27.632 29.433 -1.801 RESID 25 (N): N 122.140 122.140 118.382 3.758 RESID 25 (N): HA 4.401 4.401 4.481 -0.080 RESID 25 (N): C 177.799 177.799 178.041 -0.242 RESID 25 (N): CA 56.158 56.158 55.938 0.220 RESID 25 (N): CB 38.476 38.476 37.980 0.496 RESID 25 (N): H 7.626 7.626 7.922 -0.296 RESID 26 (V): N 122.256 122.256 120.313 1.943 RESID 26 (V): HA 3.261 3.261 3.613 -0.352 RESID 26 (V): C 177.913 177.913 177.770 0.143 RESID 26 (V): CA 67.519 67.519 66.410 1.109 RESID 26 (V): CB 30.781 30.781 31.128 -0.347 RESID 26 (V): H 7.850 7.850 7.806 0.044 RESID 27 (R): N 117.510 117.510 119.063 -1.553 RESID 27 (R): HA 4.307 4.307 4.153 0.154 RESID 27 (R): C 179.974 179.974 178.956 1.018 RESID 27 (R): CA 59.104 59.104 59.489 -0.385 RESID 27 (R): CB 31.290 31.290 29.963 1.327 RESID 27 (R): H 8.626 8.626 8.224 0.402 RESID 28 (A): N 122.219 122.219 122.928 -0.709 RESID 28 (A): HA 4.004 4.004 4.013 -0.009 RESID 28 (A): C 179.830 179.830 179.353 0.477 RESID 28 (A): CA 55.187 55.187 55.121 0.066 RESID 28 (A): CB 17.680 17.680 18.320 -0.640 RESID 28 (A): H 7.729 7.729 8.310 -0.581 RESID 29 (R): N 118.597 118.597 117.987 0.610 RESID 29 (R): HA 4.073 4.073 4.039 0.034 RESID 29 (R): C 179.777 179.777 178.734 1.043 RESID 29 (R): CA 58.730 58.730 59.070 -0.340 RESID 29 (R): CB 30.472 30.472 30.085 0.387 RESID 29 (R): H 7.724 7.724 7.924 -0.200 RESID 30 (I): N 120.180 120.180 119.359 0.821 RESID 30 (I): HA 3.372 3.372 3.892 -0.520 RESID 30 (I): C 177.651 177.651 177.784 -0.133 RESID 30 (I): CA 65.438 65.438 63.082 2.356 RESID 30 (I): CB 36.969 36.969 36.976 -0.007 RESID 30 (I): H 8.083 8.083 7.675 0.408 RESID 31 (Q): N 122.801 122.801 121.453 1.348 RESID 31 (Q): HA 3.718 3.718 4.078 -0.360 RESID 31 (Q): C 178.407 178.407 178.726 -0.319 RESID 31 (Q): CA 59.638 59.638 59.141 0.497 RESID 31 (Q): CB 27.647 27.647 27.975 -0.328 RESID 31 (Q): H 8.402 8.402 8.285 0.117 RESID 32 (D): N 119.437 119.437 118.417 1.020 RESID 32 (D): HA 4.224 4.224 4.443 -0.219 RESID 32 (D): C 177.293 177.293 177.489 -0.196 RESID 32 (D): CA 57.121 57.121 56.475 0.646 RESID 32 (D): CB 41.061 41.061 40.536 0.525 RESID 32 (D): H 7.927 7.927 8.088 -0.161 RESID 33 (R): N 115.830 115.830 118.161 -2.331 RESID 33 (R): HA 4.157 4.157 4.489 -0.332 RESID 33 (R): C 177.476 177.476 178.385 -0.909 RESID 33 (R): CA 57.189 57.189 57.244 -0.055 RESID 33 (R): CB 30.945 30.945 31.235 -0.290 RESID 33 (R): H 7.483 7.483 7.729 -0.246 RESID 34 (E): N 114.542 114.542 117.468 -2.926 RESID 34 (E): HA 4.338 4.338 4.355 -0.017 RESID 34 (E): C 177.414 177.414 177.599 -0.185 RESID 34 (E): CA 55.521 55.521 57.041 -1.520 RESID 34 (E): CB 32.594 32.594 30.590 2.004 RESID 34 (E): H 8.494 8.494 8.657 -0.163 RESID 35 (G): N 109.092 109.092 107.346 1.746 RESID 35 (G): C 173.805 173.805 174.049 -0.244 RESID 35 (G): CA 46.044 46.044 45.382 0.662 RESID 35 (G): H 8.185 8.185 8.054 0.131 RESID 36 (I): N 119.935 119.935 121.242 -1.307 RESID 36 (I): C 173.237 173.237 174.095 -0.858 RESID 36 (I): CA 57.537 57.537 56.744 0.793 RESID 36 (I): CB 40.384 40.384 37.794 2.591 RESID 36 (I): H 6.068 6.068 7.702 -1.634 RESID 38 (P): HA 3.919 3.919 4.156 -0.237 RESID 38 (P): C 177.523 177.523 178.248 -0.725 RESID 38 (P): CA 65.763 65.763 65.575 0.188 RESID 38 (P): CB 32.570 32.570 31.753 0.817 RESID 39 (D): N 113.259 113.259 116.554 -3.295 RESID 39 (D): HA 4.268 4.268 4.456 -0.188 RESID 39 (D): C 176.487 176.487 177.262 -0.775 RESID 39 (D): CA 55.361 55.361 56.822 -1.461 RESID 39 (D): CB 39.701 39.701 39.937 -0.236 RESID 39 (D): H 8.301 8.301 8.881 -0.580 RESID 40 (Q): N 116.910 116.910 116.487 0.423 RESID 40 (Q): HA 4.309 4.309 4.453 -0.144 RESID 40 (Q): C 175.138 175.138 175.277 -0.139 RESID 40 (Q): CA 55.634 55.634 54.920 0.713 RESID 40 (Q): CB 30.061 30.061 29.367 0.694 RESID 40 (Q): H 7.750 7.750 8.001 -0.251 RESID 41 (Q): N 118.112 118.112 118.949 -0.837 RESID 41 (Q): HA 4.282 4.282 4.928 -0.646 RESID 41 (Q): C 175.382 175.382 175.228 0.154 RESID 41 (Q): CA 55.656 55.656 54.696 0.960 RESID 41 (Q): CB 31.208 31.208 31.515 -0.307 RESID 41 (Q): H 7.353 7.353 7.652 -0.299 RESID 42 (R): N 123.915 123.915 124.643 -0.728 RESID 42 (R): HA 4.369 4.369 4.652 -0.283 RESID 42 (R): C 173.501 173.501 174.134 -0.633 RESID 42 (R): CA 54.678 54.678 54.732 -0.054 RESID 42 (R): CB 31.434 31.434 32.566 -1.132 RESID 42 (R): H 8.710 8.710 8.864 -0.154 RESID 43 (L): N 124.217 124.217 127.961 -3.744 RESID 43 (L): HA 5.170 5.170 5.068 0.102 RESID 43 (L): C 175.293 175.293 175.697 -0.404 RESID 43 (L): CA 52.916 52.916 54.000 -1.084 RESID 43 (L): CB 45.962 45.962 43.910 2.052 RESID 43 (L): H 8.565 8.565 8.896 -0.331 RESID 44 (I): N 122.043 122.043 122.049 -0.006 RESID 44 (I): HA 4.802 4.802 4.705 0.097 RESID 44 (I): C 175.437 175.437 174.182 1.255 RESID 44 (I): CA 58.829 58.829 60.189 -1.360 RESID 44 (I): CB 40.949 40.949 41.539 -0.590 RESID 44 (I): H 9.029 9.029 9.110 -0.081 RESID 45 (F): N 124.468 124.468 127.016 -2.548 RESID 45 (F): HA 5.042 5.042 5.093 -0.051 RESID 45 (F): C 174.454 174.454 174.891 -0.437 RESID 45 (F): CA 56.217 56.217 56.967 -0.750 RESID 45 (F): CB 43.314 43.314 42.571 0.743 RESID 45 (F): H 8.749 8.749 8.868 -0.119 RESID 46 (A): N 133.393 133.393 129.726 3.667 RESID 46 (A): HA 3.557 3.557 3.749 -0.192 RESID 46 (A): C 177.125 177.125 177.045 0.080 RESID 46 (A): CA 52.449 52.449 52.744 -0.295 RESID 46 (A): CB 16.302 16.302 16.818 -0.516 RESID 46 (A): H 8.969 8.969 8.786 0.183 RESID 47 (G): N 102.291 102.291 103.273 -0.982 RESID 47 (G): C 173.527 173.527 174.541 -1.014 RESID 47 (G): CA 45.289 45.289 45.036 0.253 RESID 47 (G): H 7.904 7.904 8.501 -0.597 RESID 48 (R): N 121.697 121.697 121.498 0.199 RESID 48 (R): HA 4.483 4.483 4.517 -0.034 RESID 48 (R): C 174.250 174.250 175.347 -1.097 RESID 48 (R): CA 54.536 54.536 54.520 0.016 RESID 48 (R): CB 32.334 32.334 31.185 1.149 RESID 48 (R): H 7.942 7.942 7.901 0.041 RESID 49 (Q): N 123.423 123.423 126.128 -2.705 RESID 49 (Q): HA 4.433 4.433 4.367 0.066 RESID 49 (Q): C 175.217 175.217 175.307 -0.090 RESID 49 (Q): CA 55.824 55.824 56.532 -0.708 RESID 49 (Q): CB 29.378 29.378 29.455 -0.077 RESID 49 (Q): H 8.588 8.588 8.838 -0.250 RESID 50 (L): N 124.828 124.828 128.405 -3.577 RESID 50 (L): HA 3.896 3.896 4.075 -0.179 RESID 50 (L): C 176.680 176.680 176.266 0.414 RESID 50 (L): CA 54.287 54.287 54.269 0.018 RESID 50 (L): CB 41.317 41.317 42.057 -0.740 RESID 50 (L): H 8.444 8.444 8.516 -0.072 RESID 51 (E): N 123.313 123.313 123.228 0.085 RESID 51 (E): HA 4.452 4.452 4.527 -0.075 RESID 51 (E): C 174.438 174.438 176.977 -2.539 RESID 51 (E): CA 54.942 54.942 55.510 -0.568 RESID 51 (E): CB 32.217 32.217 31.304 0.913 RESID 51 (E): H 8.250 8.250 8.909 -0.659 RESID 52 (D): N 119.305 119.305 124.494 -5.189 RESID 52 (D): C 177.576 177.576 177.815 -0.239 RESID 52 (D): CA 55.439 55.439 56.838 -1.399 RESID 52 (D): CB 40.374 40.374 40.662 -0.288 RESID 52 (D): H 8.285 8.285 8.810 -0.525 RESID 53 (G): C 174.245 174.245 174.603 -0.358 RESID 53 (G): CA 44.983 44.983 45.029 -0.046 RESID 54 (R): N 118.866 118.866 119.117 -0.251 RESID 54 (R): HA 4.662 4.662 4.861 -0.199 RESID 54 (R): C 175.360 175.360 175.159 0.201 RESID 54 (R): CA 53.905 53.905 54.625 -0.720 RESID 54 (R): CB 33.560 33.560 33.283 0.277 RESID 54 (R): H 7.236 7.236 7.575 -0.339 RESID 55 (T): N 109.932 109.932 111.153 -1.221 RESID 55 (T): HA 5.082 5.082 4.981 0.101 RESID 55 (T): C 176.366 176.366 175.919 0.447 RESID 55 (T): CA 59.655 59.655 59.596 0.059 RESID 55 (T): CB 72.290 72.290 71.505 0.785 RESID 55 (T): H 8.876 8.876 9.136 -0.260 RESID 56 (L): N 118.277 118.277 120.595 -2.318 RESID 56 (L): HA 3.910 3.910 4.100 -0.190 RESID 56 (L): C 180.572 180.572 178.830 1.742 RESID 56 (L): CA 58.753 58.753 58.242 0.511 RESID 56 (L): CB 40.221 40.221 41.495 -1.274 RESID 56 (L): H 8.077 8.077 8.617 -0.540 RESID 57 (S): N 113.377 113.377 114.793 -1.416 RESID 57 (S): HA 4.103 4.103 4.180 -0.077 RESID 57 (S): C 178.080 178.080 177.027 1.053 RESID 57 (S): CA 61.041 61.041 61.172 -0.131 RESID 57 (S): CB 62.472 62.472 62.724 -0.252 RESID 57 (S): H 8.339 8.339 8.592 -0.253 RESID 58 (D): N 124.332 124.332 122.122 2.210 RESID 58 (D): HA 4.167 4.167 4.408 -0.241 RESID 58 (D): C 177.173 177.173 176.885 0.288 RESID 58 (D): CA 57.445 57.445 56.645 0.800 RESID 58 (D): CB 40.287 40.287 40.373 -0.086 RESID 58 (D): H 7.789 7.789 7.887 -0.098 RESID 59 (Y): N 115.807 115.807 115.693 0.114 RESID 59 (Y): HA 4.455 4.455 4.637 -0.182 RESID 59 (Y): C 174.445 174.445 174.520 -0.075 RESID 59 (Y): CA 58.351 58.351 57.705 0.646 RESID 59 (Y): CB 39.887 39.887 38.555 1.332 RESID 59 (Y): H 7.183 7.183 7.305 -0.122 RESID 60 (N): N 115.490 115.490 115.155 0.335 RESID 60 (N): HA 4.216 4.216 4.352 -0.136 RESID 60 (N): C 173.986 173.986 174.549 -0.563 RESID 60 (N): CA 54.193 54.193 54.502 -0.309 RESID 60 (N): CB 37.215 37.215 36.779 0.437 RESID 60 (N): H 8.041 8.041 7.839 0.202 RESID 61 (I): N 118.811 118.811 120.028 -1.217 RESID 61 (I): HA 3.159 3.159 3.679 -0.520 RESID 61 (I): C 174.202 174.202 175.872 -1.670 RESID 61 (I): CA 62.449 62.449 60.953 1.496 RESID 61 (I): CB 36.592 36.592 36.565 0.027 RESID 61 (I): H 7.016 7.016 8.253 -1.237 RESID 62 (Q): N 124.972 124.972 126.042 -1.070 RESID 62 (Q): HA 4.381 4.381 4.639 -0.258 RESID 62 (Q): C 175.245 175.245 175.249 -0.004 RESID 62 (Q): CA 53.510 53.510 53.353 0.157 RESID 62 (Q): CB 31.806 31.806 31.104 0.702 RESID 62 (Q): H 7.486 7.486 8.136 -0.650 RESID 63 (R): N 120.380 120.380 119.982 0.398 RESID 63 (R): HA 3.827 3.827 4.293 -0.466 RESID 63 (R): C 175.804 175.804 176.971 -1.167 RESID 63 (R): CA 57.696 57.696 57.327 0.369 RESID 63 (R): CB 30.032 30.032 30.496 -0.464 RESID 63 (R): H 8.331 8.331 8.489 -0.158 RESID 64 (E): N 115.308 115.308 120.337 -5.029 RESID 64 (E): HA 3.177 3.177 4.263 -1.086 RESID 64 (E): C 175.039 175.039 175.833 -0.794 RESID 64 (E): CA 58.743 58.743 57.619 1.124 RESID 64 (E): CB 25.967 25.967 28.189 -2.223 RESID 64 (E): H 9.208 9.208 9.078 0.130 RESID 65 (S): N 115.356 115.356 114.107 1.249 RESID 65 (S): HA 4.481 4.481 4.682 -0.201 RESID 65 (S): C 171.932 171.932 174.551 -2.619 RESID 65 (S): CA 61.046 61.046 59.183 1.863 RESID 65 (S): CB 64.853 64.853 64.459 0.394 RESID 65 (S): H 7.687 7.687 7.711 -0.024 RESID 66 (T): N 117.478 117.478 121.355 -3.877 RESID 66 (T): HA 5.113 5.113 4.501 0.612 RESID 66 (T): C 173.387 173.387 173.903 -0.516 RESID 66 (T): CA 62.424 62.424 62.434 -0.009 RESID 66 (T): CB 70.200 70.200 68.819 1.381 RESID 66 (T): H 8.593 8.593 8.747 -0.154 RESID 67 (L): N 127.755 127.755 128.653 -0.898 RESID 67 (L): HA 4.932 4.932 4.606 0.326 RESID 67 (L): C 175.084 175.084 175.551 -0.467 RESID 67 (L): CA 53.671 53.671 54.228 -0.557 RESID 67 (L): CB 44.098 44.098 43.727 0.371 RESID 67 (L): H 9.288 9.288 9.221 0.067 RESID 68 (H): N 119.986 119.986 121.406 -1.420 RESID 68 (H): HA 4.915 4.915 4.922 -0.007 RESID 68 (H): C 174.005 174.005 173.717 0.288 RESID 68 (H): CA 56.008 56.008 55.284 0.724 RESID 68 (H): CB 32.658 32.658 31.163 1.495 RESID 68 (H): H 9.097 9.097 9.103 -0.006 RESID 69 (L): N 123.932 123.932 127.476 -3.544 RESID 69 (L): HA 5.033 5.033 5.369 -0.336 RESID 69 (L): C 175.250 175.250 174.935 0.315 RESID 69 (L): CA 53.927 53.927 53.203 0.724 RESID 69 (L): CB 43.657 43.657 44.457 -0.800 RESID 69 (L): H 8.031 8.031 8.939 -0.908 RESID 70 (V): N 123.453 123.453 127.056 -3.603 RESID 70 (V): HA 4.307 4.307 4.427 -0.120 RESID 70 (V): C 174.236 174.236 174.613 -0.377 RESID 70 (V): CA 60.034 60.034 60.745 -0.711 RESID 70 (V): CB 35.108 35.108 33.937 1.171 RESID 70 (V): H 8.940 8.940 9.119 -0.179 RESID 71 (L): N 123.241 123.241 125.538 -2.297 RESID 71 (L): HA 4.601 4.601 4.781 -0.180 RESID 71 (L): C 177.607 177.607 176.809 0.798 RESID 71 (L): CA 54.763 54.763 53.561 1.202 RESID 71 (L): CB 42.471 42.471 43.512 -1.041 RESID 71 (L): H 8.155 8.155 8.458 -0.303 RESID 72 (R): N 123.839 123.839 124.378 -0.539 RESID 72 (R): HA 4.076 4.076 4.178 -0.102 RESID 72 (R): C 175.163 175.163 175.954 -0.791 RESID 72 (R): CA 55.909 55.909 57.199 -1.290 RESID 72 (R): CB 31.149 31.149 30.483 0.666 RESID 72 (R): H 8.365 8.365 8.424 -0.059 RESID 73 (L): N 124.497 124.497 127.754 -3.257 RESID 73 (L): HA 4.249 4.249 4.532 -0.283 RESID 73 (L): C 177.192 177.192 176.744 0.448 RESID 73 (L): CA 54.640 54.640 53.714 0.926 RESID 73 (L): CB 42.352 42.352 42.340 0.012 RESID 73 (L): H 8.219 8.219 8.621 -0.402 RESID 74 (R): N 122.174 122.174 121.516 0.658 RESID 74 (R): HA 4.134 4.134 4.229 -0.095 RESID 74 (R): C 176.717 176.717 177.156 -0.439 RESID 74 (R): CA 56.554 56.554 57.716 -1.162 RESID 74 (R): CB 30.421 30.421 30.371 0.050 RESID 74 (R): H 8.334 8.334 8.072 0.262 RESID 75 (G): N 111.081 111.081 113.832 -2.751 RESID 75 (G): C 173.443 173.443 175.108 -1.665 RESID 75 (G): CA 45.126 45.126 44.580 0.546 RESID 75 (G): H 8.367 8.367 8.870 -0.503 N HA C CA CB H RESID 3 (I): 0.173 -0.458 -1.232 -0.155 0.105 -0.429 RESID 4 (F): -1.171 0.308 0.230 -1.168 -0.778 -0.382 RESID 5 (V): -1.310 0.004 -0.170 -0.900 0.257 -0.103 RESID 6 (R): -1.629 -0.002 0.252 -0.229 -0.338 -0.174 RESID 7 (T): -3.406 0.033 0.496 -0.265 -0.305 -0.188 RESID 8 (L): -1.366 -0.174 1.248 0.636 -0.085 0.226 RESID 9 (T): -2.706 0.176 -0.322 -1.306 0.114 -0.503 RESID 10 (G): -2.174 ----- 0.468 0.261 ----- -0.310 RESID 11 (R): -0.960 -0.219 0.388 0.589 -0.291 -0.435 RESID 12 (T): -3.116 0.409 0.155 -1.353 1.059 -0.065 RESID 13 (I): -5.192 0.088 -0.299 -0.483 0.260 0.250 RESID 14 (T): -3.865 0.283 -0.172 -0.385 0.694 -0.013 RESID 15 (L): -2.524 -0.073 -1.353 -0.362 2.038 -0.134 RESID 16 (E): -1.991 0.190 0.489 -1.208 -0.310 -0.506 RESID 17 (V): -0.247 -0.128 -0.835 -0.698 0.722 0.415 RESID 18 (E): -0.819 ----- 1.222 -0.015 -0.741 -0.159 RESID 19 (P): ----- -0.220 -1.881 -0.338 -0.255 ----- RESID 20 (S): -4.375 -0.076 0.422 -1.151 0.693 -1.392 RESID 21 (D): -0.722 -0.304 0.295 0.705 -1.137 -0.090 RESID 22 (T): -3.495 0.141 0.511 -1.876 0.819 -0.466 RESID 23 (I): -1.281 ----- 0.944 -0.558 -1.665 -0.213 RESID 24 (E): ----- -0.226 0.665 0.804 -1.801 ----- RESID 25 (N): 3.758 -0.080 -0.242 0.220 0.496 -0.296 RESID 26 (V): 1.943 -0.352 0.143 1.109 -0.347 0.044 RESID 27 (R): -1.553 0.154 1.018 -0.385 1.327 0.402 RESID 28 (A): -0.709 -0.009 0.477 0.066 -0.640 -0.581 RESID 29 (R): 0.610 0.034 1.043 -0.340 0.387 -0.200 RESID 30 (I): 0.821 -0.520 -0.133 2.356 -0.007 0.408 RESID 31 (Q): 1.348 -0.360 -0.319 0.497 -0.328 0.117 RESID 32 (D): 1.020 -0.219 -0.196 0.646 0.525 -0.161 RESID 33 (R): -2.331 -0.332 -0.909 -0.055 -0.290 -0.246 RESID 34 (E): -2.926 -0.017 -0.185 -1.520 2.004 -0.163 RESID 35 (G): 1.746 ----- -0.244 0.662 ----- 0.131 RESID 36 (I): -1.307 ----- -0.858 0.793 2.591 -1.634 RESID 38 (P): ----- -0.237 -0.725 0.188 0.817 ----- RESID 39 (D): -3.295 -0.188 -0.775 -1.461 -0.236 -0.580 RESID 40 (Q): 0.423 -0.144 -0.139 0.713 0.694 -0.251 RESID 41 (Q): -0.837 -0.646 0.154 0.960 -0.307 -0.299 RESID 42 (R): -0.728 -0.283 -0.633 -0.054 -1.132 -0.154 RESID 43 (L): -3.744 0.102 -0.404 -1.084 2.052 -0.331 RESID 44 (I): -0.006 0.097 1.255 -1.360 -0.590 -0.081 RESID 45 (F): -2.548 -0.051 -0.437 -0.750 0.743 -0.119 RESID 46 (A): 3.667 -0.192 0.080 -0.295 -0.516 0.183 RESID 47 (G): -0.982 ----- -1.014 0.253 ----- -0.597 RESID 48 (R): 0.199 -0.034 -1.097 0.016 1.149 0.041 RESID 49 (Q): -2.705 0.066 -0.090 -0.708 -0.077 -0.250 RESID 50 (L): -3.577 -0.179 0.414 0.018 -0.740 -0.072 RESID 51 (E): 0.085 -0.075 -2.539 -0.568 0.913 -0.659 RESID 52 (D): -5.189 ----- -0.239 -1.399 -0.288 -0.525 RESID 53 (G): ----- ----- -0.358 -0.046 ----- ----- RESID 54 (R): -0.251 -0.199 0.201 -0.720 0.277 -0.339 RESID 55 (T): -1.221 0.101 0.447 0.059 0.785 -0.260 RESID 56 (L): -2.318 -0.190 1.742 0.511 -1.274 -0.540 RESID 57 (S): -1.416 -0.077 1.053 -0.131 -0.252 -0.253 RESID 58 (D): 2.210 -0.241 0.288 0.800 -0.086 -0.098 RESID 59 (Y): 0.114 -0.182 -0.075 0.646 1.332 -0.122 RESID 60 (N): 0.335 -0.136 -0.563 -0.309 0.437 0.202 RESID 61 (I): -1.217 -0.520 -1.670 1.496 0.027 -1.237 RESID 62 (Q): -1.070 -0.258 -0.004 0.157 0.702 -0.650 RESID 63 (R): 0.398 -0.466 -1.167 0.369 -0.464 -0.158 RESID 64 (E): -5.029 -1.086 -0.794 1.124 -2.223 0.130 RESID 65 (S): 1.249 -0.201 -2.619 1.863 0.394 -0.024 RESID 66 (T): -3.877 0.612 -0.516 -0.009 1.381 -0.154 RESID 67 (L): -0.898 0.326 -0.467 -0.557 0.371 0.067 RESID 68 (H): -1.420 -0.007 0.288 0.724 1.495 -0.006 RESID 69 (L): -3.544 -0.336 0.315 0.724 -0.800 -0.908 RESID 70 (V): -3.603 -0.120 -0.377 -0.711 1.171 -0.179 RESID 71 (L): -2.297 -0.180 0.798 1.202 -1.041 -0.303 RESID 72 (R): -0.539 -0.102 -0.791 -1.290 0.666 -0.059 RESID 73 (L): -3.257 -0.283 0.448 0.926 0.012 -0.402 RESID 74 (R): 0.658 -0.095 -0.439 -1.162 0.050 0.262 RESID 75 (G): -2.751 ----- -1.665 0.546 ----- -0.503 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 69 Average Difference: 1.292 +/- 1.964 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 74 Average Difference: 0.082 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 73 Average Difference: 0.146 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 73 Average Difference: 0.048 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 68 Average Difference: -0.124 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 69 Average Difference: 0.228 +/- 0.379 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 118.002 5.633 RESID 2 (Q): HA 4.945 4.945 5.476 -0.531 RESID 2 (Q): C 175.532 175.532 175.234 0.298 RESID 2 (Q): CA 55.409 55.409 54.285 1.124 RESID 2 (Q): CB 30.178 30.178 32.411 -2.233 RESID 2 (Q): H 8.758 8.758 8.285 0.473 RESID 3 (I): N 115.778 115.778 115.079 0.699 RESID 3 (I): HA 4.063 4.063 4.617 -0.554 RESID 3 (I): C 172.370 172.370 173.644 -1.274 RESID 3 (I): CA 59.419 59.419 59.439 -0.020 RESID 3 (I): CB 41.887 41.887 41.819 0.068 RESID 3 (I): H 8.332 8.332 8.739 -0.407 RESID 4 (F): N 118.678 118.678 120.028 -1.350 RESID 4 (F): HA 5.520 5.520 5.599 -0.079 RESID 4 (F): C 175.137 175.137 175.378 -0.241 RESID 4 (F): CA 54.970 54.970 56.258 -1.288 RESID 4 (F): CB 41.073 41.073 41.860 -0.787 RESID 4 (F): H 8.530 8.530 8.916 -0.386 RESID 5 (V): N 120.916 120.916 121.741 -0.825 RESID 5 (V): HA 4.687 4.687 4.888 -0.201 RESID 5 (V): C 174.525 174.525 174.611 -0.086 RESID 5 (V): CA 60.407 60.407 61.200 -0.792 RESID 5 (V): CB 33.966 33.966 34.505 -0.539 RESID 5 (V): H 9.109 9.109 9.310 -0.201 RESID 6 (R): N 128.471 128.471 128.710 -0.239 RESID 6 (R): HA 4.951 4.951 5.321 -0.370 RESID 6 (R): C 176.473 176.473 175.789 0.684 RESID 6 (R): CA 54.545 54.545 54.536 0.009 RESID 6 (R): CB 31.226 31.226 33.361 -2.135 RESID 6 (R): H 8.931 8.931 9.366 -0.435 RESID 7 (T): N 117.140 117.140 119.902 -2.762 RESID 7 (T): HA 4.648 4.648 4.552 0.096 RESID 7 (T): C 176.629 176.629 176.387 0.242 RESID 7 (T): CA 60.971 60.971 60.140 0.831 RESID 7 (T): CB 70.259 70.259 70.571 -0.312 RESID 7 (T): H 8.670 8.670 8.988 -0.318 RESID 8 (L): N 120.643 120.643 121.528 -0.885 RESID 8 (L): HA 4.118 4.118 4.286 -0.168 RESID 8 (L): C 178.830 178.830 177.642 1.188 RESID 8 (L): CA 57.619 57.619 56.956 0.663 RESID 8 (L): CB 41.881 41.881 41.570 0.311 RESID 8 (L): H 9.002 9.002 8.557 0.445 RESID 9 (T): N 105.578 105.578 109.610 -4.032 RESID 9 (T): HA 4.429 4.429 4.315 0.114 RESID 9 (T): C 175.393 175.393 175.817 -0.424 RESID 9 (T): CA 61.346 61.346 61.975 -0.629 RESID 9 (T): CB 69.219 69.219 69.494 -0.275 RESID 9 (T): H 7.500 7.500 7.614 -0.114 RESID 10 (G): N 109.475 109.475 111.502 -2.027 RESID 10 (G): C 173.877 173.877 173.984 -0.107 RESID 10 (G): CA 45.130 45.130 44.986 0.144 RESID 10 (G): H 7.781 7.781 7.902 -0.121 RESID 11 (R): N 120.940 120.940 121.091 -0.151 RESID 11 (R): HA 4.244 4.244 4.288 -0.044 RESID 11 (R): C 175.467 175.467 175.260 0.207 RESID 11 (R): CA 56.011 56.011 57.197 -1.187 RESID 11 (R): CB 30.820 30.820 30.738 0.082 RESID 11 (R): H 7.098 7.098 7.583 -0.485 RESID 12 (T): N 120.414 120.414 116.244 4.170 RESID 12 (T): HA 5.051 5.051 5.507 -0.456 RESID 12 (T): C 174.290 174.290 174.175 0.115 RESID 12 (T): CA 62.090 62.090 61.424 0.666 RESID 12 (T): CB 70.059 70.059 71.235 -1.176 RESID 12 (T): H 8.600 8.600 8.237 0.363 RESID 13 (I): N 125.441 125.441 120.621 4.820 RESID 13 (I): HA 4.445 4.445 4.887 -0.442 RESID 13 (I): C 174.782 174.782 174.641 0.141 RESID 13 (I): CA 59.820 59.820 59.285 0.535 RESID 13 (I): CB 40.712 40.712 41.394 -0.682 RESID 13 (I): H 9.204 9.204 8.994 0.210 RESID 14 (T): N 120.088 120.088 119.276 0.812 RESID 14 (T): HA 4.894 4.894 5.028 -0.134 RESID 14 (T): C 173.625 173.625 173.807 -0.182 RESID 14 (T): CA 61.686 61.686 61.685 0.001 RESID 14 (T): CB 69.707 69.707 70.050 -0.343 RESID 14 (T): H 8.568 8.568 8.210 0.358 RESID 15 (L): N 125.924 125.924 126.480 -0.556 RESID 15 (L): HA 4.528 4.528 4.687 -0.159 RESID 15 (L): C 174.050 174.050 175.199 -1.149 RESID 15 (L): CA 53.150 53.150 53.530 -0.380 RESID 15 (L): CB 46.445 46.445 44.953 1.492 RESID 15 (L): H 8.682 8.682 8.953 -0.271 RESID 16 (E): N 123.280 123.280 124.934 -1.654 RESID 16 (E): HA 4.722 4.722 4.584 0.138 RESID 16 (E): C 175.933 175.933 175.508 0.425 RESID 16 (E): CA 54.968 54.968 56.005 -1.037 RESID 16 (E): CB 29.344 29.344 30.006 -0.662 RESID 16 (E): H 8.091 8.091 8.592 -0.501 RESID 17 (V): N 118.847 118.847 120.134 -1.287 RESID 17 (V): HA 4.599 4.599 4.530 0.069 RESID 17 (V): C 174.040 174.040 173.937 0.103 RESID 17 (V): CA 58.568 58.568 59.064 -0.496 RESID 17 (V): CB 35.917 35.917 35.487 0.430 RESID 17 (V): H 8.834 8.834 8.708 0.126 RESID 18 (E): N 119.485 119.485 118.958 0.527 RESID 18 (E): C 176.152 176.152 175.051 1.101 RESID 18 (E): CA 52.757 52.757 52.938 -0.181 RESID 18 (E): CB 30.527 30.527 31.173 -0.646 RESID 18 (E): H 8.506 8.506 8.161 0.345 RESID 19 (P): HA 3.961 3.961 4.177 -0.216 RESID 19 (P): C 175.090 175.090 176.947 -1.857 RESID 19 (P): CA 65.194 65.194 65.516 -0.322 RESID 19 (P): CB 31.706 31.706 31.989 -0.284 RESID 20 (S): N 103.878 103.878 107.490 -3.612 RESID 20 (S): HA 4.224 4.224 4.314 -0.090 RESID 20 (S): C 174.223 174.223 173.783 0.440 RESID 20 (S): CA 57.265 57.265 57.388 -0.123 RESID 20 (S): CB 63.366 63.366 62.894 0.472 RESID 20 (S): H 6.925 6.925 8.251 -1.326 RESID 21 (D): N 123.859 123.859 123.551 0.308 RESID 21 (D): HA 4.525 4.525 4.699 -0.173 RESID 21 (D): C 175.982 175.982 175.569 0.413 RESID 21 (D): CA 55.545 55.545 54.278 1.267 RESID 21 (D): CB 40.785 40.785 42.557 -1.772 RESID 21 (D): H 7.887 7.887 7.839 0.048 RESID 22 (T): N 109.042 109.042 114.878 -5.836 RESID 22 (T): HA 4.673 4.673 4.732 -0.059 RESID 22 (T): C 176.690 176.690 175.851 0.839 RESID 22 (T): CA 59.642 59.642 61.469 -1.827 RESID 22 (T): CB 71.029 71.029 70.336 0.693 RESID 22 (T): H 7.887 7.887 8.140 -0.253 RESID 23 (I): N 120.060 120.060 121.988 -1.928 RESID 23 (I): C 178.601 178.601 177.602 0.999 RESID 23 (I): CA 62.172 62.172 63.688 -1.516 RESID 23 (I): CB 34.572 34.572 37.515 -2.943 RESID 23 (I): H 8.405 8.405 8.957 -0.552 RESID 24 (E): HA 3.802 3.802 3.995 -0.193 RESID 24 (E): C 179.319 179.319 178.456 0.863 RESID 24 (E): CA 60.527 60.527 59.875 0.652 RESID 24 (E): CB 27.632 27.632 29.311 -1.679 RESID 25 (N): N 122.140 122.140 117.933 4.207 RESID 25 (N): HA 4.401 4.401 4.466 -0.065 RESID 25 (N): C 177.799 177.799 178.025 -0.226 RESID 25 (N): CA 56.158 56.158 55.945 0.213 RESID 25 (N): CB 38.476 38.476 37.992 0.484 RESID 25 (N): H 7.626 7.626 7.733 -0.107 RESID 26 (V): N 122.256 122.256 121.117 1.139 RESID 26 (V): HA 3.261 3.261 3.568 -0.307 RESID 26 (V): C 177.913 177.913 177.893 0.020 RESID 26 (V): CA 67.519 67.519 66.812 0.707 RESID 26 (V): CB 30.781 30.781 31.525 -0.744 RESID 26 (V): H 7.850 7.850 7.634 0.216 RESID 27 (R): N 117.510 117.510 119.440 -1.930 RESID 27 (R): HA 4.307 4.307 4.063 0.244 RESID 27 (R): C 179.974 179.974 178.847 1.127 RESID 27 (R): CA 59.104 59.104 59.673 -0.569 RESID 27 (R): CB 31.290 31.290 30.006 1.284 RESID 27 (R): H 8.626 8.626 8.361 0.265 RESID 28 (A): N 122.219 122.219 122.644 -0.425 RESID 28 (A): HA 4.004 4.004 3.982 0.022 RESID 28 (A): C 179.830 179.830 179.448 0.382 RESID 28 (A): CA 55.187 55.187 55.299 -0.112 RESID 28 (A): CB 17.680 17.680 18.325 -0.645 RESID 28 (A): H 7.729 7.729 8.095 -0.366 RESID 29 (R): N 118.597 118.597 118.426 0.171 RESID 29 (R): HA 4.073 4.073 4.231 -0.158 RESID 29 (R): C 179.777 179.777 179.259 0.518 RESID 29 (R): CA 58.730 58.730 59.092 -0.362 RESID 29 (R): CB 30.472 30.472 30.160 0.312 RESID 29 (R): H 7.724 7.724 7.986 -0.262 RESID 30 (I): N 120.180 120.180 120.879 -0.699 RESID 30 (I): HA 3.372 3.372 3.651 -0.279 RESID 30 (I): C 177.651 177.651 177.276 0.375 RESID 30 (I): CA 65.438 65.438 65.457 -0.019 RESID 30 (I): CB 36.969 36.969 37.756 -0.787 RESID 30 (I): H 8.083 8.083 8.064 0.019 RESID 31 (Q): N 122.801 122.801 120.891 1.910 RESID 31 (Q): HA 3.718 3.718 4.016 -0.298 RESID 31 (Q): C 178.407 178.407 178.632 -0.225 RESID 31 (Q): CA 59.638 59.638 59.030 0.608 RESID 31 (Q): CB 27.647 27.647 27.886 -0.239 RESID 31 (Q): H 8.402 8.402 8.345 0.057 RESID 32 (D): N 119.437 119.437 119.531 -0.094 RESID 32 (D): HA 4.224 4.224 4.372 -0.148 RESID 32 (D): C 177.293 177.293 177.965 -0.672 RESID 32 (D): CA 57.121 57.121 56.911 0.210 RESID 32 (D): CB 41.061 41.061 40.491 0.570 RESID 32 (D): H 7.927 7.927 8.075 -0.148 RESID 33 (R): N 115.830 115.830 119.242 -3.412 RESID 33 (R): HA 4.157 4.157 4.321 -0.164 RESID 33 (R): C 177.476 177.476 178.307 -0.831 RESID 33 (R): CA 57.189 57.189 57.501 -0.312 RESID 33 (R): CB 30.945 30.945 31.083 -0.138 RESID 33 (R): H 7.483 7.483 7.623 -0.140 RESID 34 (E): N 114.542 114.542 117.015 -2.473 RESID 34 (E): HA 4.338 4.338 4.320 0.018 RESID 34 (E): C 177.414 177.414 177.774 -0.360 RESID 34 (E): CA 55.521 55.521 56.852 -1.331 RESID 34 (E): CB 32.594 32.594 30.326 2.268 RESID 34 (E): H 8.494 8.494 8.317 0.177 RESID 35 (G): N 109.092 109.092 107.456 1.636 RESID 35 (G): C 173.805 173.805 174.137 -0.332 RESID 35 (G): CA 46.044 46.044 45.458 0.586 RESID 35 (G): H 8.185 8.185 8.196 -0.011 RESID 36 (I): N 119.935 119.935 120.797 -0.862 RESID 36 (I): C 173.237 173.237 173.973 -0.736 RESID 36 (I): CA 57.537 57.537 56.551 0.986 RESID 36 (I): CB 40.384 40.384 38.041 2.344 RESID 36 (I): H 6.068 6.068 7.494 -1.426 RESID 38 (P): HA 3.919 3.919 4.399 -0.480 RESID 38 (P): C 177.523 177.523 177.947 -0.424 RESID 38 (P): CA 65.763 65.763 65.335 0.428 RESID 38 (P): CB 32.570 32.570 31.801 0.769 RESID 39 (D): N 113.259 113.259 119.061 -5.802 RESID 39 (D): HA 4.268 4.268 4.463 -0.195 RESID 39 (D): C 176.487 176.487 177.231 -0.744 RESID 39 (D): CA 55.361 55.361 56.896 -1.535 RESID 39 (D): CB 39.701 39.701 39.890 -0.189 RESID 39 (D): H 8.301 8.301 8.873 -0.572 RESID 40 (Q): N 116.910 116.910 116.484 0.426 RESID 40 (Q): HA 4.309 4.309 4.462 -0.153 RESID 40 (Q): C 175.138 175.138 175.108 0.030 RESID 40 (Q): CA 55.634 55.634 54.865 0.769 RESID 40 (Q): CB 30.061 30.061 29.362 0.699 RESID 40 (Q): H 7.750 7.750 7.819 -0.069 RESID 41 (Q): N 118.112 118.112 118.651 -0.539 RESID 41 (Q): HA 4.282 4.282 5.099 -0.817 RESID 41 (Q): C 175.382 175.382 175.391 -0.009 RESID 41 (Q): CA 55.656 55.656 54.715 0.941 RESID 41 (Q): CB 31.208 31.208 31.759 -0.551 RESID 41 (Q): H 7.353 7.353 7.421 -0.068 RESID 42 (R): N 123.915 123.915 122.305 1.610 RESID 42 (R): HA 4.369 4.369 4.679 -0.310 RESID 42 (R): C 173.501 173.501 174.149 -0.648 RESID 42 (R): CA 54.678 54.678 53.841 0.837 RESID 42 (R): CB 31.434 31.434 32.931 -1.496 RESID 42 (R): H 8.710 8.710 8.970 -0.260 RESID 43 (L): N 124.217 124.217 125.219 -1.002 RESID 43 (L): HA 5.170 5.170 5.291 -0.121 RESID 43 (L): C 175.293 175.293 175.786 -0.493 RESID 43 (L): CA 52.916 52.916 53.866 -0.950 RESID 43 (L): CB 45.962 45.962 44.197 1.765 RESID 43 (L): H 8.565 8.565 8.819 -0.254 RESID 44 (I): N 122.043 122.043 121.045 0.998 RESID 44 (I): HA 4.802 4.802 4.861 -0.059 RESID 44 (I): C 175.437 175.437 174.328 1.109 RESID 44 (I): CA 58.829 58.829 60.174 -1.345 RESID 44 (I): CB 40.949 40.949 41.257 -0.308 RESID 44 (I): H 9.029 9.029 9.064 -0.035 RESID 45 (F): N 124.468 124.468 127.176 -2.708 RESID 45 (F): HA 5.042 5.042 5.038 0.004 RESID 45 (F): C 174.454 174.454 174.607 -0.153 RESID 45 (F): CA 56.217 56.217 57.154 -0.937 RESID 45 (F): CB 43.314 43.314 42.737 0.577 RESID 45 (F): H 8.749 8.749 9.104 -0.355 RESID 46 (A): N 133.393 133.393 130.113 3.280 RESID 46 (A): HA 3.557 3.557 3.722 -0.165 RESID 46 (A): C 177.125 177.125 177.668 -0.543 RESID 46 (A): CA 52.449 52.449 52.419 0.030 RESID 46 (A): CB 16.302 16.302 16.642 -0.340 RESID 46 (A): H 8.969 8.969 8.664 0.305 RESID 47 (G): N 102.291 102.291 103.226 -0.935 RESID 47 (G): C 173.527 173.527 174.334 -0.807 RESID 47 (G): CA 45.289 45.289 44.812 0.478 RESID 47 (G): H 7.904 7.904 8.375 -0.471 RESID 48 (R): N 121.697 121.697 122.041 -0.344 RESID 48 (R): HA 4.483 4.483 4.513 -0.030 RESID 48 (R): C 174.250 174.250 175.135 -0.885 RESID 48 (R): CA 54.536 54.536 55.076 -0.540 RESID 48 (R): CB 32.334 32.334 31.468 0.866 RESID 48 (R): H 7.942 7.942 7.869 0.073 RESID 49 (Q): N 123.423 123.423 124.171 -0.748 RESID 49 (Q): HA 4.433 4.433 4.439 -0.006 RESID 49 (Q): C 175.217 175.217 175.278 -0.061 RESID 49 (Q): CA 55.824 55.824 56.208 -0.384 RESID 49 (Q): CB 29.378 29.378 29.100 0.278 RESID 49 (Q): H 8.588 8.588 8.658 -0.070 RESID 50 (L): N 124.828 124.828 129.467 -4.639 RESID 50 (L): HA 3.896 3.896 3.491 0.405 RESID 50 (L): C 176.680 176.680 175.811 0.869 RESID 50 (L): CA 54.287 54.287 54.100 0.187 RESID 50 (L): CB 41.317 41.317 41.967 -0.650 RESID 50 (L): H 8.444 8.444 8.837 -0.393 RESID 51 (E): N 123.313 123.313 122.299 1.014 RESID 51 (E): HA 4.452 4.452 4.622 -0.170 RESID 51 (E): C 174.438 174.438 175.436 -0.998 RESID 51 (E): CA 54.942 54.942 54.388 0.554 RESID 51 (E): CB 32.217 32.217 33.350 -1.133 RESID 51 (E): H 8.250 8.250 8.523 -0.273 RESID 52 (D): N 119.305 119.305 122.129 -2.824 RESID 52 (D): C 177.576 177.576 177.355 0.221 RESID 52 (D): CA 55.439 55.439 55.489 -0.049 RESID 52 (D): CB 40.374 40.374 40.990 -0.616 RESID 52 (D): H 8.285 8.285 8.605 -0.320 RESID 53 (G): C 174.245 174.245 174.621 -0.376 RESID 53 (G): CA 44.983 44.983 44.968 0.015 RESID 54 (R): N 118.866 118.866 121.264 -2.398 RESID 54 (R): HA 4.662 4.662 4.756 -0.094 RESID 54 (R): C 175.360 175.360 175.696 -0.336 RESID 54 (R): CA 53.905 53.905 53.868 0.036 RESID 54 (R): CB 33.560 33.560 31.775 1.785 RESID 54 (R): H 7.236 7.236 7.559 -0.323 RESID 55 (T): N 109.932 109.932 110.974 -1.042 RESID 55 (T): HA 5.082 5.082 5.035 0.047 RESID 55 (T): C 176.366 176.366 176.807 -0.441 RESID 55 (T): CA 59.655 59.655 59.650 0.005 RESID 55 (T): CB 72.290 72.290 71.599 0.691 RESID 55 (T): H 8.876 8.876 8.973 -0.097 RESID 56 (L): N 118.277 118.277 122.192 -3.915 RESID 56 (L): HA 3.910 3.910 3.926 -0.016 RESID 56 (L): C 180.572 180.572 178.747 1.825 RESID 56 (L): CA 58.753 58.753 58.232 0.521 RESID 56 (L): CB 40.221 40.221 41.438 -1.217 RESID 56 (L): H 8.077 8.077 8.936 -0.859 RESID 57 (S): N 113.377 113.377 114.221 -0.844 RESID 57 (S): HA 4.103 4.103 4.218 -0.115 RESID 57 (S): C 178.080 178.080 177.083 0.997 RESID 57 (S): CA 61.041 61.041 61.090 -0.049 RESID 57 (S): CB 62.472 62.472 62.054 0.418 RESID 57 (S): H 8.339 8.339 8.525 -0.186 RESID 58 (D): N 124.332 124.332 122.362 1.970 RESID 58 (D): HA 4.167 4.167 4.350 -0.183 RESID 58 (D): C 177.173 177.173 176.424 0.749 RESID 58 (D): CA 57.445 57.445 56.693 0.752 RESID 58 (D): CB 40.287 40.287 40.308 -0.021 RESID 58 (D): H 7.789 7.789 8.127 -0.338 RESID 59 (Y): N 115.807 115.807 115.283 0.524 RESID 59 (Y): HA 4.455 4.455 4.575 -0.120 RESID 59 (Y): C 174.445 174.445 174.731 -0.286 RESID 59 (Y): CA 58.351 58.351 57.645 0.707 RESID 59 (Y): CB 39.887 39.887 38.292 1.595 RESID 59 (Y): H 7.183 7.183 7.258 -0.075 RESID 60 (N): N 115.490 115.490 115.199 0.291 RESID 60 (N): HA 4.216 4.216 4.356 -0.140 RESID 60 (N): C 173.986 173.986 174.484 -0.498 RESID 60 (N): CA 54.193 54.193 54.473 -0.280 RESID 60 (N): CB 37.215 37.215 36.515 0.700 RESID 60 (N): H 8.041 8.041 7.898 0.143 RESID 61 (I): N 118.811 118.811 120.447 -1.636 RESID 61 (I): HA 3.159 3.159 3.372 -0.213 RESID 61 (I): C 174.202 174.202 175.464 -1.262 RESID 61 (I): CA 62.449 62.449 61.889 0.561 RESID 61 (I): CB 36.592 36.592 37.976 -1.384 RESID 61 (I): H 7.016 7.016 7.973 -0.957 RESID 62 (Q): N 124.972 124.972 125.914 -0.942 RESID 62 (Q): HA 4.381 4.381 4.543 -0.162 RESID 62 (Q): C 175.245 175.245 175.741 -0.496 RESID 62 (Q): CA 53.510 53.510 54.080 -0.570 RESID 62 (Q): CB 31.806 31.806 30.648 1.158 RESID 62 (Q): H 7.486 7.486 8.418 -0.932 RESID 63 (R): N 120.380 120.380 120.892 -0.512 RESID 63 (R): HA 3.827 3.827 4.174 -0.347 RESID 63 (R): C 175.804 175.804 176.890 -1.086 RESID 63 (R): CA 57.696 57.696 57.687 0.009 RESID 63 (R): CB 30.032 30.032 30.555 -0.523 RESID 63 (R): H 8.331 8.331 8.531 -0.200 RESID 64 (E): N 115.308 115.308 123.520 -8.212 RESID 64 (E): HA 3.177 3.177 4.168 -0.991 RESID 64 (E): C 175.039 175.039 175.537 -0.498 RESID 64 (E): CA 58.743 58.743 57.772 0.971 RESID 64 (E): CB 25.967 25.967 28.481 -2.514 RESID 64 (E): H 9.208 9.208 9.070 0.138 RESID 65 (S): N 115.356 115.356 113.046 2.310 RESID 65 (S): HA 4.481 4.481 4.662 -0.181 RESID 65 (S): C 171.932 171.932 174.397 -2.465 RESID 65 (S): CA 61.046 61.046 58.474 2.572 RESID 65 (S): CB 64.853 64.853 64.921 -0.068 RESID 65 (S): H 7.687 7.687 7.831 -0.144 RESID 66 (T): N 117.478 117.478 117.961 -0.483 RESID 66 (T): HA 5.113 5.113 4.817 0.296 RESID 66 (T): C 173.387 173.387 174.184 -0.797 RESID 66 (T): CA 62.424 62.424 62.491 -0.067 RESID 66 (T): CB 70.200 70.200 69.396 0.804 RESID 66 (T): H 8.593 8.593 8.474 0.119 RESID 67 (L): N 127.755 127.755 128.578 -0.823 RESID 67 (L): HA 4.932 4.932 4.728 0.204 RESID 67 (L): C 175.084 175.084 175.516 -0.432 RESID 67 (L): CA 53.671 53.671 54.406 -0.735 RESID 67 (L): CB 44.098 44.098 43.919 0.179 RESID 67 (L): H 9.288 9.288 9.277 0.011 RESID 68 (H): N 119.986 119.986 122.904 -2.918 RESID 68 (H): HA 4.915 4.915 4.893 0.022 RESID 68 (H): C 174.005 174.005 173.566 0.439 RESID 68 (H): CA 56.008 56.008 54.721 1.287 RESID 68 (H): CB 32.658 32.658 32.000 0.658 RESID 68 (H): H 9.097 9.097 9.172 -0.075 RESID 69 (L): N 123.932 123.932 129.400 -5.468 RESID 69 (L): HA 5.033 5.033 4.799 0.234 RESID 69 (L): C 175.250 175.250 174.769 0.481 RESID 69 (L): CA 53.927 53.927 53.637 0.290 RESID 69 (L): CB 43.657 43.657 43.959 -0.302 RESID 69 (L): H 8.031 8.031 8.527 -0.496 RESID 70 (V): N 123.453 123.453 128.332 -4.879 RESID 70 (V): HA 4.307 4.307 4.289 0.018 RESID 70 (V): C 174.236 174.236 174.382 -0.146 RESID 70 (V): CA 60.034 60.034 60.957 -0.923 RESID 70 (V): CB 35.108 35.108 34.359 0.749 RESID 70 (V): H 8.940 8.940 9.068 -0.128 RESID 71 (L): N 123.241 123.241 126.393 -3.152 RESID 71 (L): HA 4.601 4.601 4.895 -0.294 RESID 71 (L): C 177.607 177.607 176.673 0.934 RESID 71 (L): CA 54.763 54.763 53.264 1.499 RESID 71 (L): CB 42.471 42.471 43.617 -1.146 RESID 71 (L): H 8.155 8.155 8.381 -0.226 RESID 72 (R): N 123.839 123.839 123.667 0.172 RESID 72 (R): HA 4.076 4.076 4.154 -0.078 RESID 72 (R): C 175.163 175.163 177.377 -2.214 RESID 72 (R): CA 55.909 55.909 56.987 -1.078 RESID 72 (R): CB 31.149 31.149 30.814 0.335 RESID 72 (R): H 8.365 8.365 8.465 -0.100 RESID 73 (L): N 124.497 124.497 126.445 -1.948 RESID 73 (L): HA 4.249 4.249 4.143 0.106 RESID 73 (L): C 177.192 177.192 178.414 -1.222 RESID 73 (L): CA 54.640 54.640 56.865 -2.225 RESID 73 (L): CB 42.352 42.352 41.924 0.428 RESID 73 (L): H 8.219 8.219 8.628 -0.409 RESID 74 (R): N 122.174 122.174 119.069 3.105 RESID 74 (R): HA 4.134 4.134 4.217 -0.083 RESID 74 (R): C 176.717 176.717 176.966 -0.249 RESID 74 (R): CA 56.554 56.554 56.915 -0.361 RESID 74 (R): CB 30.421 30.421 30.332 0.089 RESID 74 (R): H 8.334 8.334 8.100 0.234 RESID 75 (G): N 111.081 111.081 105.967 5.114 RESID 75 (G): C 173.443 173.443 174.321 -0.878 RESID 75 (G): CA 45.126 45.126 44.674 0.452 RESID 75 (G): H 8.367 8.367 7.952 0.415 N HA C CA CB H RESID 3 (I): 0.699 -0.554 -1.274 -0.020 0.068 -0.407 RESID 4 (F): -1.350 -0.079 -0.241 -1.288 -0.787 -0.386 RESID 5 (V): -0.825 -0.201 -0.086 -0.792 -0.539 -0.201 RESID 6 (R): -0.239 -0.370 0.684 0.009 -2.135 -0.435 RESID 7 (T): -2.762 0.096 0.242 0.831 -0.312 -0.318 RESID 8 (L): -0.885 -0.168 1.188 0.663 0.311 0.445 RESID 9 (T): -4.032 0.114 -0.424 -0.629 -0.275 -0.114 RESID 10 (G): -2.027 ----- -0.107 0.144 ----- -0.121 RESID 11 (R): -0.151 -0.044 0.207 -1.187 0.082 -0.485 RESID 12 (T): 4.170 -0.456 0.115 0.666 -1.176 0.363 RESID 13 (I): 4.820 -0.442 0.141 0.535 -0.682 0.210 RESID 14 (T): 0.812 -0.134 -0.182 0.001 -0.343 0.358 RESID 15 (L): -0.556 -0.159 -1.149 -0.380 1.492 -0.271 RESID 16 (E): -1.654 0.138 0.425 -1.037 -0.662 -0.501 RESID 17 (V): -1.287 0.069 0.103 -0.496 0.430 0.126 RESID 18 (E): 0.527 ----- 1.101 -0.181 -0.646 0.345 RESID 19 (P): ----- -0.216 -1.857 -0.322 -0.284 ----- RESID 20 (S): -3.612 -0.090 0.440 -0.123 0.472 -1.326 RESID 21 (D): 0.308 -0.173 0.413 1.267 -1.772 0.048 RESID 22 (T): -5.836 -0.059 0.839 -1.827 0.693 -0.253 RESID 23 (I): -1.928 ----- 0.999 -1.516 -2.943 -0.552 RESID 24 (E): ----- -0.193 0.863 0.652 -1.679 ----- RESID 25 (N): 4.207 -0.065 -0.226 0.213 0.484 -0.107 RESID 26 (V): 1.139 -0.307 0.020 0.707 -0.744 0.216 RESID 27 (R): -1.930 0.244 1.127 -0.569 1.284 0.265 RESID 28 (A): -0.425 0.022 0.382 -0.112 -0.645 -0.366 RESID 29 (R): 0.171 -0.158 0.518 -0.362 0.312 -0.262 RESID 30 (I): -0.699 -0.279 0.375 -0.019 -0.787 0.019 RESID 31 (Q): 1.910 -0.298 -0.225 0.608 -0.239 0.057 RESID 32 (D): -0.094 -0.148 -0.672 0.210 0.570 -0.148 RESID 33 (R): -3.412 -0.164 -0.831 -0.312 -0.138 -0.140 RESID 34 (E): -2.473 0.018 -0.360 -1.331 2.268 0.177 RESID 35 (G): 1.636 ----- -0.332 0.586 ----- -0.011 RESID 36 (I): -0.862 ----- -0.736 0.986 2.344 -1.426 RESID 38 (P): ----- -0.480 -0.424 0.428 0.769 ----- RESID 39 (D): -5.802 -0.195 -0.744 -1.535 -0.189 -0.572 RESID 40 (Q): 0.426 -0.153 0.030 0.769 0.699 -0.069 RESID 41 (Q): -0.539 -0.817 -0.009 0.941 -0.551 -0.068 RESID 42 (R): 1.610 -0.310 -0.648 0.837 -1.496 -0.260 RESID 43 (L): -1.002 -0.121 -0.493 -0.950 1.765 -0.254 RESID 44 (I): 0.998 -0.059 1.109 -1.345 -0.308 -0.035 RESID 45 (F): -2.708 0.004 -0.153 -0.937 0.577 -0.355 RESID 46 (A): 3.280 -0.165 -0.543 0.030 -0.340 0.305 RESID 47 (G): -0.935 ----- -0.807 0.478 ----- -0.471 RESID 48 (R): -0.344 -0.030 -0.885 -0.540 0.866 0.073 RESID 49 (Q): -0.748 -0.006 -0.061 -0.384 0.278 -0.070 RESID 50 (L): -4.639 0.405 0.869 0.187 -0.650 -0.393 RESID 51 (E): 1.014 -0.170 -0.998 0.554 -1.133 -0.273 RESID 52 (D): -2.824 ----- 0.221 -0.049 -0.616 -0.320 RESID 53 (G): ----- ----- -0.376 0.015 ----- ----- RESID 54 (R): -2.398 -0.094 -0.336 0.036 1.785 -0.323 RESID 55 (T): -1.042 0.047 -0.441 0.005 0.691 -0.097 RESID 56 (L): -3.915 -0.016 1.825 0.521 -1.217 -0.859 RESID 57 (S): -0.844 -0.115 0.997 -0.049 0.418 -0.186 RESID 58 (D): 1.970 -0.183 0.749 0.752 -0.021 -0.338 RESID 59 (Y): 0.524 -0.120 -0.286 0.707 1.595 -0.075 RESID 60 (N): 0.291 -0.140 -0.498 -0.280 0.700 0.143 RESID 61 (I): -1.636 -0.213 -1.262 0.561 -1.384 -0.957 RESID 62 (Q): -0.942 -0.162 -0.496 -0.570 1.158 -0.932 RESID 63 (R): -0.512 -0.347 -1.086 0.009 -0.523 -0.200 RESID 64 (E): -8.212 -0.991 -0.498 0.971 -2.514 0.138 RESID 65 (S): 2.310 -0.181 -2.465 2.572 -0.068 -0.144 RESID 66 (T): -0.483 0.296 -0.797 -0.067 0.804 0.119 RESID 67 (L): -0.823 0.204 -0.432 -0.735 0.179 0.011 RESID 68 (H): -2.918 0.022 0.439 1.287 0.658 -0.075 RESID 69 (L): -5.468 0.234 0.481 0.290 -0.302 -0.496 RESID 70 (V): -4.879 0.018 -0.146 -0.923 0.749 -0.128 RESID 71 (L): -3.152 -0.294 0.934 1.499 -1.146 -0.226 RESID 72 (R): 0.172 -0.078 -2.214 -1.078 0.335 -0.100 RESID 73 (L): -1.948 0.106 -1.222 -2.225 0.428 -0.409 RESID 74 (R): 3.105 -0.083 -0.249 -0.361 0.089 0.234 RESID 75 (G): 5.114 ----- -0.878 0.452 ----- 0.415 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 69 Average Difference: 0.709 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 74 Average Difference: 0.093 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 73 Average Difference: 0.137 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 73 Average Difference: 0.020 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 68 Average Difference: 0.090 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 69 Average Difference: 0.174 +/- 0.373 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 125.599 -1.964 RESID 2 (Q): HA 4.945 4.945 5.357 -0.412 RESID 2 (Q): C 175.532 175.532 175.606 -0.074 RESID 2 (Q): CA 55.409 55.409 54.626 0.784 RESID 2 (Q): CB 30.178 30.178 30.388 -0.210 RESID 2 (Q): H 8.758 8.758 8.503 0.255 RESID 3 (I): N 115.778 115.778 116.969 -1.191 RESID 3 (I): HA 4.063 4.063 4.488 -0.425 RESID 3 (I): C 172.370 172.370 173.691 -1.321 RESID 3 (I): CA 59.419 59.419 59.315 0.104 RESID 3 (I): CB 41.887 41.887 41.604 0.283 RESID 3 (I): H 8.332 8.332 8.677 -0.345 RESID 4 (F): N 118.678 118.678 120.609 -1.931 RESID 4 (F): HA 5.520 5.520 5.137 0.383 RESID 4 (F): C 175.137 175.137 175.020 0.117 RESID 4 (F): CA 54.970 54.970 56.308 -1.338 RESID 4 (F): CB 41.073 41.073 40.824 0.249 RESID 4 (F): H 8.530 8.530 8.880 -0.350 RESID 5 (V): N 120.916 120.916 124.534 -3.618 RESID 5 (V): HA 4.687 4.687 4.479 0.208 RESID 5 (V): C 174.525 174.525 174.968 -0.443 RESID 5 (V): CA 60.407 60.407 61.638 -1.231 RESID 5 (V): CB 33.966 33.966 33.251 0.715 RESID 5 (V): H 9.109 9.109 9.187 -0.078 RESID 6 (R): N 128.471 128.471 129.631 -1.160 RESID 6 (R): HA 4.951 4.951 5.041 -0.090 RESID 6 (R): C 176.473 176.473 176.363 0.110 RESID 6 (R): CA 54.545 54.545 54.671 -0.126 RESID 6 (R): CB 31.226 31.226 31.525 -0.299 RESID 6 (R): H 8.931 8.931 9.240 -0.309 RESID 7 (T): N 117.140 117.140 120.953 -3.813 RESID 7 (T): HA 4.648 4.648 4.341 0.307 RESID 7 (T): C 176.629 176.629 176.248 0.381 RESID 7 (T): CA 60.971 60.971 61.590 -0.619 RESID 7 (T): CB 70.259 70.259 69.702 0.557 RESID 7 (T): H 8.670 8.670 8.807 -0.137 RESID 8 (L): N 120.643 120.643 121.100 -0.457 RESID 8 (L): HA 4.118 4.118 4.204 -0.086 RESID 8 (L): C 178.830 178.830 177.468 1.362 RESID 8 (L): CA 57.619 57.619 57.340 0.279 RESID 8 (L): CB 41.881 41.881 42.048 -0.167 RESID 8 (L): H 9.002 9.002 8.570 0.432 RESID 9 (T): N 105.578 105.578 106.512 -0.934 RESID 9 (T): HA 4.429 4.429 4.276 0.153 RESID 9 (T): C 175.393 175.393 175.549 -0.156 RESID 9 (T): CA 61.346 61.346 62.010 -0.664 RESID 9 (T): CB 69.219 69.219 68.961 0.258 RESID 9 (T): H 7.500 7.500 7.643 -0.143 RESID 10 (G): N 109.475 109.475 111.233 -1.758 RESID 10 (G): C 173.877 173.877 173.699 0.178 RESID 10 (G): CA 45.130 45.130 44.802 0.328 RESID 10 (G): H 7.781 7.781 8.002 -0.221 RESID 11 (R): N 120.940 120.940 121.520 -0.580 RESID 11 (R): HA 4.244 4.244 4.352 -0.108 RESID 11 (R): C 175.467 175.467 175.338 0.129 RESID 11 (R): CA 56.011 56.011 56.156 -0.145 RESID 11 (R): CB 30.820 30.820 31.358 -0.538 RESID 11 (R): H 7.098 7.098 7.693 -0.595 RESID 12 (T): N 120.414 120.414 122.339 -1.925 RESID 12 (T): HA 5.051 5.051 4.612 0.439 RESID 12 (T): C 174.290 174.290 173.942 0.348 RESID 12 (T): CA 62.090 62.090 63.084 -0.994 RESID 12 (T): CB 70.059 70.059 69.072 0.987 RESID 12 (T): H 8.600 8.600 8.436 0.164 RESID 13 (I): N 125.441 125.441 129.784 -4.343 RESID 13 (I): HA 4.445 4.445 4.428 0.017 RESID 13 (I): C 174.782 174.782 175.101 -0.319 RESID 13 (I): CA 59.820 59.820 58.757 1.063 RESID 13 (I): CB 40.712 40.712 37.402 3.310 RESID 13 (I): H 9.204 9.204 9.161 0.043 RESID 14 (T): N 120.088 120.088 124.711 -4.623 RESID 14 (T): HA 4.894 4.894 4.686 0.208 RESID 14 (T): C 173.625 173.625 173.858 -0.233 RESID 14 (T): CA 61.686 61.686 62.449 -0.763 RESID 14 (T): CB 69.707 69.707 69.355 0.352 RESID 14 (T): H 8.568 8.568 8.633 -0.065 RESID 15 (L): N 125.924 125.924 127.838 -1.914 RESID 15 (L): HA 4.528 4.528 4.635 -0.107 RESID 15 (L): C 174.050 174.050 175.366 -1.316 RESID 15 (L): CA 53.150 53.150 53.473 -0.323 RESID 15 (L): CB 46.445 46.445 45.151 1.294 RESID 15 (L): H 8.682 8.682 8.805 -0.123 RESID 16 (E): N 123.280 123.280 126.141 -2.861 RESID 16 (E): HA 4.722 4.722 4.318 0.404 RESID 16 (E): C 175.933 175.933 175.433 0.500 RESID 16 (E): CA 54.968 54.968 56.127 -1.159 RESID 16 (E): CB 29.344 29.344 29.968 -0.624 RESID 16 (E): H 8.091 8.091 8.634 -0.543 RESID 17 (V): N 118.847 118.847 120.668 -1.821 RESID 17 (V): HA 4.599 4.599 4.713 -0.114 RESID 17 (V): C 174.040 174.040 174.443 -0.403 RESID 17 (V): CA 58.568 58.568 59.596 -1.028 RESID 17 (V): CB 35.917 35.917 35.932 -0.015 RESID 17 (V): H 8.834 8.834 8.876 -0.042 RESID 18 (E): N 119.485 119.485 119.380 0.105 RESID 18 (E): C 176.152 176.152 174.976 1.176 RESID 18 (E): CA 52.757 52.757 52.813 -0.056 RESID 18 (E): CB 30.527 30.527 31.287 -0.760 RESID 18 (E): H 8.506 8.506 8.675 -0.169 RESID 19 (P): HA 3.961 3.961 4.222 -0.261 RESID 19 (P): C 175.090 175.090 177.235 -2.145 RESID 19 (P): CA 65.194 65.194 65.583 -0.389 RESID 19 (P): CB 31.706 31.706 32.145 -0.439 RESID 20 (S): N 103.878 103.878 107.509 -3.631 RESID 20 (S): HA 4.224 4.224 4.319 -0.095 RESID 20 (S): C 174.223 174.223 173.944 0.279 RESID 20 (S): CA 57.265 57.265 57.963 -0.698 RESID 20 (S): CB 63.366 63.366 62.983 0.383 RESID 20 (S): H 6.925 6.925 8.243 -1.318 RESID 21 (D): N 123.859 123.859 124.438 -0.579 RESID 21 (D): HA 4.525 4.525 4.826 -0.301 RESID 21 (D): C 175.982 175.982 175.924 0.058 RESID 21 (D): CA 55.545 55.545 54.719 0.826 RESID 21 (D): CB 40.785 40.785 41.922 -1.137 RESID 21 (D): H 7.887 7.887 7.935 -0.048 RESID 22 (T): N 109.042 109.042 112.465 -3.423 RESID 22 (T): HA 4.673 4.673 4.517 0.156 RESID 22 (T): C 176.690 176.690 176.183 0.507 RESID 22 (T): CA 59.642 59.642 61.577 -1.935 RESID 22 (T): CB 71.029 71.029 70.250 0.779 RESID 22 (T): H 7.887 7.887 8.322 -0.435 RESID 23 (I): N 120.060 120.060 122.123 -2.063 RESID 23 (I): C 178.601 178.601 177.704 0.897 RESID 23 (I): CA 62.172 62.172 62.868 -0.696 RESID 23 (I): CB 34.572 34.572 36.186 -1.614 RESID 23 (I): H 8.405 8.405 8.925 -0.520 RESID 24 (E): HA 3.802 3.802 3.872 -0.070 RESID 24 (E): C 179.319 179.319 178.902 0.417 RESID 24 (E): CA 60.527 60.527 60.243 0.284 RESID 24 (E): CB 27.632 27.632 29.377 -1.745 RESID 25 (N): N 122.140 122.140 117.951 4.189 RESID 25 (N): HA 4.401 4.401 4.481 -0.080 RESID 25 (N): C 177.799 177.799 178.079 -0.280 RESID 25 (N): CA 56.158 56.158 55.935 0.223 RESID 25 (N): CB 38.476 38.476 38.061 0.415 RESID 25 (N): H 7.626 7.626 7.905 -0.279 RESID 26 (V): N 122.256 122.256 120.975 1.281 RESID 26 (V): HA 3.261 3.261 3.599 -0.338 RESID 26 (V): C 177.913 177.913 177.638 0.275 RESID 26 (V): CA 67.519 67.519 66.706 0.813 RESID 26 (V): CB 30.781 30.781 31.435 -0.654 RESID 26 (V): H 7.850 7.850 8.030 -0.180 RESID 27 (R): N 117.510 117.510 119.375 -1.865 RESID 27 (R): HA 4.307 4.307 4.157 0.150 RESID 27 (R): C 179.974 179.974 178.855 1.119 RESID 27 (R): CA 59.104 59.104 59.502 -0.398 RESID 27 (R): CB 31.290 31.290 30.019 1.271 RESID 27 (R): H 8.626 8.626 8.431 0.195 RESID 28 (A): N 122.219 122.219 122.787 -0.568 RESID 28 (A): HA 4.004 4.004 4.009 -0.005 RESID 28 (A): C 179.830 179.830 179.431 0.399 RESID 28 (A): CA 55.187 55.187 55.241 -0.054 RESID 28 (A): CB 17.680 17.680 18.334 -0.654 RESID 28 (A): H 7.729 7.729 8.156 -0.427 RESID 29 (R): N 118.597 118.597 118.574 0.023 RESID 29 (R): HA 4.073 4.073 4.229 -0.156 RESID 29 (R): C 179.777 179.777 179.223 0.554 RESID 29 (R): CA 58.730 58.730 59.074 -0.344 RESID 29 (R): CB 30.472 30.472 30.140 0.332 RESID 29 (R): H 7.724 7.724 8.035 -0.311 RESID 30 (I): N 120.180 120.180 120.691 -0.511 RESID 30 (I): HA 3.372 3.372 3.660 -0.288 RESID 30 (I): C 177.651 177.651 177.664 -0.013 RESID 30 (I): CA 65.438 65.438 65.055 0.383 RESID 30 (I): CB 36.969 36.969 37.712 -0.743 RESID 30 (I): H 8.083 8.083 8.030 0.052 RESID 31 (Q): N 122.801 122.801 120.543 2.258 RESID 31 (Q): HA 3.718 3.718 4.023 -0.305 RESID 31 (Q): C 178.407 178.407 178.746 -0.339 RESID 31 (Q): CA 59.638 59.638 59.009 0.629 RESID 31 (Q): CB 27.647 27.647 27.901 -0.254 RESID 31 (Q): H 8.402 8.402 8.141 0.261 RESID 32 (D): N 119.437 119.437 119.492 -0.055 RESID 32 (D): HA 4.224 4.224 4.404 -0.180 RESID 32 (D): C 177.293 177.293 177.755 -0.462 RESID 32 (D): CA 57.121 57.121 56.682 0.438 RESID 32 (D): CB 41.061 41.061 40.498 0.563 RESID 32 (D): H 7.927 7.927 8.028 -0.101 RESID 33 (R): N 115.830 115.830 118.153 -2.323 RESID 33 (R): HA 4.157 4.157 4.477 -0.320 RESID 33 (R): C 177.476 177.476 178.011 -0.535 RESID 33 (R): CA 57.189 57.189 57.002 0.187 RESID 33 (R): CB 30.945 30.945 31.516 -0.571 RESID 33 (R): H 7.483 7.483 7.643 -0.160 RESID 34 (E): N 114.542 114.542 116.367 -1.825 RESID 34 (E): HA 4.338 4.338 4.350 -0.012 RESID 34 (E): C 177.414 177.414 177.626 -0.212 RESID 34 (E): CA 55.521 55.521 56.708 -1.187 RESID 34 (E): CB 32.594 32.594 30.803 1.791 RESID 34 (E): H 8.494 8.494 8.343 0.151 RESID 35 (G): N 109.092 109.092 107.898 1.194 RESID 35 (G): C 173.805 173.805 174.038 -0.233 RESID 35 (G): CA 46.044 46.044 45.368 0.676 RESID 35 (G): H 8.185 8.185 8.142 0.043 RESID 36 (I): N 119.935 119.935 121.233 -1.298 RESID 36 (I): C 173.237 173.237 174.185 -0.948 RESID 36 (I): CA 57.537 57.537 58.150 -0.613 RESID 36 (I): CB 40.384 40.384 39.231 1.153 RESID 36 (I): H 6.068 6.068 7.812 -1.744 RESID 38 (P): HA 3.919 3.919 4.152 -0.233 RESID 38 (P): C 177.523 177.523 178.318 -0.795 RESID 38 (P): CA 65.763 65.763 65.549 0.214 RESID 38 (P): CB 32.570 32.570 31.748 0.822 RESID 39 (D): N 113.259 113.259 116.188 -2.929 RESID 39 (D): HA 4.268 4.268 4.426 -0.158 RESID 39 (D): C 176.487 176.487 177.571 -1.084 RESID 39 (D): CA 55.361 55.361 56.815 -1.454 RESID 39 (D): CB 39.701 39.701 39.764 -0.063 RESID 39 (D): H 8.301 8.301 8.850 -0.549 RESID 40 (Q): N 116.910 116.910 116.443 0.467 RESID 40 (Q): HA 4.309 4.309 4.521 -0.212 RESID 40 (Q): C 175.138 175.138 175.273 -0.135 RESID 40 (Q): CA 55.634 55.634 54.548 1.086 RESID 40 (Q): CB 30.061 30.061 28.623 1.438 RESID 40 (Q): H 7.750 7.750 8.055 -0.305 RESID 41 (Q): N 118.112 118.112 119.183 -1.071 RESID 41 (Q): HA 4.282 4.282 4.888 -0.606 RESID 41 (Q): C 175.382 175.382 175.649 -0.267 RESID 41 (Q): CA 55.656 55.656 55.146 0.510 RESID 41 (Q): CB 31.208 31.208 31.059 0.148 RESID 41 (Q): H 7.353 7.353 7.630 -0.277 RESID 42 (R): N 123.915 123.915 122.938 0.977 RESID 42 (R): HA 4.369 4.369 4.690 -0.321 RESID 42 (R): C 173.501 173.501 174.317 -0.816 RESID 42 (R): CA 54.678 54.678 53.830 0.848 RESID 42 (R): CB 31.434 31.434 32.266 -0.831 RESID 42 (R): H 8.710 8.710 8.640 0.070 RESID 43 (L): N 124.217 124.217 125.913 -1.696 RESID 43 (L): HA 5.170 5.170 5.435 -0.265 RESID 43 (L): C 175.293 175.293 176.020 -0.727 RESID 43 (L): CA 52.916 52.916 53.740 -0.824 RESID 43 (L): CB 45.962 45.962 44.201 1.761 RESID 43 (L): H 8.565 8.565 8.817 -0.252 RESID 44 (I): N 122.043 122.043 121.293 0.750 RESID 44 (I): HA 4.802 4.802 4.709 0.093 RESID 44 (I): C 175.437 175.437 174.231 1.206 RESID 44 (I): CA 58.829 58.829 60.175 -1.345 RESID 44 (I): CB 40.949 40.949 41.689 -0.740 RESID 44 (I): H 9.029 9.029 9.099 -0.070 RESID 45 (F): N 124.468 124.468 127.038 -2.570 RESID 45 (F): HA 5.042 5.042 5.107 -0.065 RESID 45 (F): C 174.454 174.454 174.993 -0.539 RESID 45 (F): CA 56.217 56.217 56.519 -0.302 RESID 45 (F): CB 43.314 43.314 42.185 1.129 RESID 45 (F): H 8.749 8.749 8.977 -0.228 RESID 46 (A): N 133.393 133.393 130.214 3.179 RESID 46 (A): HA 3.557 3.557 3.774 -0.217 RESID 46 (A): C 177.125 177.125 177.197 -0.072 RESID 46 (A): CA 52.449 52.449 52.666 -0.217 RESID 46 (A): CB 16.302 16.302 16.972 -0.670 RESID 46 (A): H 8.969 8.969 8.884 0.085 RESID 47 (G): N 102.291 102.291 103.603 -1.312 RESID 47 (G): C 173.527 173.527 174.134 -0.607 RESID 47 (G): CA 45.289 45.289 44.821 0.468 RESID 47 (G): H 7.904 7.904 8.518 -0.614 RESID 48 (R): N 121.697 121.697 122.466 -0.769 RESID 48 (R): HA 4.483 4.483 4.540 -0.057 RESID 48 (R): C 174.250 174.250 175.027 -0.777 RESID 48 (R): CA 54.536 54.536 54.663 -0.127 RESID 48 (R): CB 32.334 32.334 31.576 0.757 RESID 48 (R): H 7.942 7.942 7.780 0.162 RESID 49 (Q): N 123.423 123.423 126.533 -3.110 RESID 49 (Q): HA 4.433 4.433 4.293 0.140 RESID 49 (Q): C 175.217 175.217 175.033 0.184 RESID 49 (Q): CA 55.824 55.824 56.698 -0.874 RESID 49 (Q): CB 29.378 29.378 29.254 0.124 RESID 49 (Q): H 8.588 8.588 8.683 -0.095 RESID 50 (L): N 124.828 124.828 127.965 -3.137 RESID 50 (L): HA 3.896 3.896 3.975 -0.079 RESID 50 (L): C 176.680 176.680 175.366 1.314 RESID 50 (L): CA 54.287 54.287 53.923 0.364 RESID 50 (L): CB 41.317 41.317 42.839 -1.522 RESID 50 (L): H 8.444 8.444 8.639 -0.195 RESID 51 (E): N 123.313 123.313 121.952 1.361 RESID 51 (E): HA 4.452 4.452 4.475 -0.023 RESID 51 (E): C 174.438 174.438 177.301 -2.863 RESID 51 (E): CA 54.942 54.942 54.953 -0.011 RESID 51 (E): CB 32.217 32.217 31.869 0.348 RESID 51 (E): H 8.250 8.250 8.559 -0.309 RESID 52 (D): N 119.305 119.305 127.037 -7.732 RESID 52 (D): C 177.576 177.576 177.526 0.050 RESID 52 (D): CA 55.439 55.439 56.641 -1.202 RESID 52 (D): CB 40.374 40.374 40.074 0.300 RESID 52 (D): H 8.285 8.285 8.884 -0.599 RESID 53 (G): C 174.245 174.245 174.730 -0.485 RESID 53 (G): CA 44.983 44.983 44.936 0.047 RESID 54 (R): N 118.866 118.866 120.145 -1.279 RESID 54 (R): HA 4.662 4.662 4.600 0.062 RESID 54 (R): C 175.360 175.360 175.983 -0.623 RESID 54 (R): CA 53.905 53.905 53.469 0.436 RESID 54 (R): CB 33.560 33.560 31.346 2.214 RESID 54 (R): H 7.236 7.236 7.664 -0.428 RESID 55 (T): N 109.932 109.932 111.433 -1.501 RESID 55 (T): HA 5.082 5.082 4.941 0.141 RESID 55 (T): C 176.366 176.366 176.314 0.052 RESID 55 (T): CA 59.655 59.655 60.058 -0.403 RESID 55 (T): CB 72.290 72.290 71.018 1.272 RESID 55 (T): H 8.876 8.876 8.995 -0.119 RESID 56 (L): N 118.277 118.277 120.320 -2.043 RESID 56 (L): HA 3.910 3.910 4.060 -0.150 RESID 56 (L): C 180.572 180.572 178.953 1.619 RESID 56 (L): CA 58.753 58.753 58.240 0.512 RESID 56 (L): CB 40.221 40.221 41.505 -1.284 RESID 56 (L): H 8.077 8.077 8.609 -0.532 RESID 57 (S): N 113.377 113.377 114.908 -1.531 RESID 57 (S): HA 4.103 4.103 4.189 -0.086 RESID 57 (S): C 178.080 178.080 177.161 0.919 RESID 57 (S): CA 61.041 61.041 61.611 -0.570 RESID 57 (S): CB 62.472 62.472 62.319 0.153 RESID 57 (S): H 8.339 8.339 8.501 -0.162 RESID 58 (D): N 124.332 124.332 122.263 2.069 RESID 58 (D): HA 4.167 4.167 4.296 -0.129 RESID 58 (D): C 177.173 177.173 176.219 0.954 RESID 58 (D): CA 57.445 57.445 56.485 0.960 RESID 58 (D): CB 40.287 40.287 40.215 0.072 RESID 58 (D): H 7.789 7.789 7.859 -0.070 RESID 59 (Y): N 115.807 115.807 115.063 0.744 RESID 59 (Y): HA 4.455 4.455 4.600 -0.145 RESID 59 (Y): C 174.445 174.445 174.699 -0.254 RESID 59 (Y): CA 58.351 58.351 57.381 0.970 RESID 59 (Y): CB 39.887 39.887 38.400 1.487 RESID 59 (Y): H 7.183 7.183 7.263 -0.080 RESID 60 (N): N 115.490 115.490 115.815 -0.325 RESID 60 (N): HA 4.216 4.216 4.340 -0.124 RESID 60 (N): C 173.986 173.986 174.230 -0.244 RESID 60 (N): CA 54.193 54.193 54.629 -0.436 RESID 60 (N): CB 37.215 37.215 36.469 0.746 RESID 60 (N): H 8.041 8.041 7.930 0.111 RESID 61 (I): N 118.811 118.811 119.750 -0.939 RESID 61 (I): HA 3.159 3.159 3.726 -0.567 RESID 61 (I): C 174.202 174.202 175.103 -0.901 RESID 61 (I): CA 62.449 62.449 61.652 0.797 RESID 61 (I): CB 36.592 36.592 37.702 -1.109 RESID 61 (I): H 7.016 7.016 8.178 -1.162 RESID 62 (Q): N 124.972 124.972 125.933 -0.961 RESID 62 (Q): HA 4.381 4.381 4.663 -0.282 RESID 62 (Q): C 175.245 175.245 175.126 0.119 RESID 62 (Q): CA 53.510 53.510 53.100 0.410 RESID 62 (Q): CB 31.806 31.806 31.572 0.234 RESID 62 (Q): H 7.486 7.486 8.194 -0.708 RESID 63 (R): N 120.380 120.380 119.994 0.386 RESID 63 (R): HA 3.827 3.827 4.163 -0.336 RESID 63 (R): C 175.804 175.804 177.032 -1.228 RESID 63 (R): CA 57.696 57.696 57.858 -0.162 RESID 63 (R): CB 30.032 30.032 30.608 -0.577 RESID 63 (R): H 8.331 8.331 8.423 -0.092 RESID 64 (E): N 115.308 115.308 122.443 -7.135 RESID 64 (E): HA 3.177 3.177 4.353 -1.176 RESID 64 (E): C 175.039 175.039 175.417 -0.378 RESID 64 (E): CA 58.743 58.743 57.843 0.900 RESID 64 (E): CB 25.967 25.967 28.151 -2.184 RESID 64 (E): H 9.208 9.208 9.014 0.194 RESID 65 (S): N 115.356 115.356 114.202 1.154 RESID 65 (S): HA 4.481 4.481 4.849 -0.368 RESID 65 (S): C 171.932 171.932 174.103 -2.171 RESID 65 (S): CA 61.046 61.046 58.462 2.584 RESID 65 (S): CB 64.853 64.853 65.501 -0.648 RESID 65 (S): H 7.687 7.687 7.801 -0.114 RESID 66 (T): N 117.478 117.478 120.303 -2.825 RESID 66 (T): HA 5.113 5.113 5.050 0.063 RESID 66 (T): C 173.387 173.387 173.971 -0.584 RESID 66 (T): CA 62.424 62.424 62.216 0.208 RESID 66 (T): CB 70.200 70.200 69.327 0.873 RESID 66 (T): H 8.593 8.593 8.840 -0.247 RESID 67 (L): N 127.755 127.755 128.086 -0.331 RESID 67 (L): HA 4.932 4.932 4.728 0.204 RESID 67 (L): C 175.084 175.084 175.556 -0.472 RESID 67 (L): CA 53.671 53.671 54.063 -0.392 RESID 67 (L): CB 44.098 44.098 44.191 -0.093 RESID 67 (L): H 9.288 9.288 9.157 0.131 RESID 68 (H): N 119.986 119.986 120.966 -0.980 RESID 68 (H): HA 4.915 4.915 4.902 0.013 RESID 68 (H): C 174.005 174.005 173.847 0.158 RESID 68 (H): CA 56.008 56.008 55.268 0.740 RESID 68 (H): CB 32.658 32.658 30.993 1.665 RESID 68 (H): H 9.097 9.097 9.195 -0.098 RESID 69 (L): N 123.932 123.932 128.149 -4.217 RESID 69 (L): HA 5.033 5.033 5.052 -0.019 RESID 69 (L): C 175.250 175.250 174.306 0.944 RESID 69 (L): CA 53.927 53.927 53.567 0.360 RESID 69 (L): CB 43.657 43.657 44.268 -0.611 RESID 69 (L): H 8.031 8.031 8.870 -0.839 RESID 70 (V): N 123.453 123.453 125.898 -2.445 RESID 70 (V): HA 4.307 4.307 4.386 -0.079 RESID 70 (V): C 174.236 174.236 174.252 -0.016 RESID 70 (V): CA 60.034 60.034 60.707 -0.673 RESID 70 (V): CB 35.108 35.108 34.413 0.695 RESID 70 (V): H 8.940 8.940 8.917 0.023 RESID 71 (L): N 123.241 123.241 127.015 -3.774 RESID 71 (L): HA 4.601 4.601 4.748 -0.147 RESID 71 (L): C 177.607 177.607 176.661 0.946 RESID 71 (L): CA 54.763 54.763 54.224 0.540 RESID 71 (L): CB 42.471 42.471 42.951 -0.480 RESID 71 (L): H 8.155 8.155 8.502 -0.347 RESID 72 (R): N 123.839 123.839 125.352 -1.513 RESID 72 (R): HA 4.076 4.076 4.201 -0.125 RESID 72 (R): C 175.163 175.163 176.146 -0.983 RESID 72 (R): CA 55.909 55.909 55.163 0.746 RESID 72 (R): CB 31.149 31.149 30.649 0.499 RESID 72 (R): H 8.365 8.365 8.514 -0.149 RESID 73 (L): N 124.497 124.497 123.301 1.196 RESID 73 (L): HA 4.249 4.249 4.134 0.115 RESID 73 (L): C 177.192 177.192 177.086 0.106 RESID 73 (L): CA 54.640 54.640 56.462 -1.822 RESID 73 (L): CB 42.352 42.352 42.207 0.145 RESID 73 (L): H 8.219 8.219 8.327 -0.108 RESID 74 (R): N 122.174 122.174 121.094 1.080 RESID 74 (R): HA 4.134 4.134 4.027 0.107 RESID 74 (R): C 176.717 176.717 175.982 0.735 RESID 74 (R): CA 56.554 56.554 56.327 0.227 RESID 74 (R): CB 30.421 30.421 28.250 2.171 RESID 74 (R): H 8.334 8.334 8.590 -0.256 RESID 75 (G): N 111.081 111.081 107.227 3.854 RESID 75 (G): C 173.443 173.443 174.225 -0.782 RESID 75 (G): CA 45.126 45.126 44.745 0.381 RESID 75 (G): H 8.367 8.367 7.733 0.634 N HA C CA CB H RESID 3 (I): -1.191 -0.425 -1.321 0.104 0.283 -0.345 RESID 4 (F): -1.931 0.383 0.117 -1.338 0.249 -0.350 RESID 5 (V): -3.618 0.208 -0.443 -1.231 0.715 -0.078 RESID 6 (R): -1.160 -0.090 0.110 -0.126 -0.299 -0.309 RESID 7 (T): -3.813 0.307 0.381 -0.619 0.557 -0.137 RESID 8 (L): -0.457 -0.086 1.362 0.279 -0.167 0.432 RESID 9 (T): -0.934 0.153 -0.156 -0.664 0.258 -0.143 RESID 10 (G): -1.758 ----- 0.178 0.328 ----- -0.221 RESID 11 (R): -0.580 -0.108 0.129 -0.145 -0.538 -0.595 RESID 12 (T): -1.925 0.439 0.348 -0.994 0.987 0.164 RESID 13 (I): -4.343 0.017 -0.319 1.063 3.310 0.043 RESID 14 (T): -4.623 0.208 -0.233 -0.763 0.352 -0.065 RESID 15 (L): -1.914 -0.107 -1.316 -0.323 1.294 -0.123 RESID 16 (E): -2.861 0.404 0.500 -1.159 -0.624 -0.543 RESID 17 (V): -1.821 -0.114 -0.403 -1.028 -0.015 -0.042 RESID 18 (E): 0.105 ----- 1.176 -0.056 -0.760 -0.169 RESID 19 (P): ----- -0.261 -2.145 -0.389 -0.439 ----- RESID 20 (S): -3.631 -0.095 0.279 -0.698 0.383 -1.318 RESID 21 (D): -0.579 -0.301 0.058 0.826 -1.137 -0.048 RESID 22 (T): -3.423 0.156 0.507 -1.935 0.779 -0.435 RESID 23 (I): -2.063 ----- 0.897 -0.696 -1.614 -0.520 RESID 24 (E): ----- -0.070 0.417 0.284 -1.745 ----- RESID 25 (N): 4.189 -0.080 -0.280 0.223 0.415 -0.279 RESID 26 (V): 1.281 -0.338 0.275 0.813 -0.654 -0.180 RESID 27 (R): -1.865 0.150 1.119 -0.398 1.271 0.195 RESID 28 (A): -0.568 -0.005 0.399 -0.054 -0.654 -0.427 RESID 29 (R): 0.023 -0.156 0.554 -0.344 0.332 -0.311 RESID 30 (I): -0.511 -0.288 -0.013 0.383 -0.743 0.052 RESID 31 (Q): 2.258 -0.305 -0.339 0.629 -0.254 0.261 RESID 32 (D): -0.055 -0.180 -0.462 0.438 0.563 -0.101 RESID 33 (R): -2.323 -0.320 -0.535 0.187 -0.571 -0.160 RESID 34 (E): -1.825 -0.012 -0.212 -1.187 1.791 0.151 RESID 35 (G): 1.194 ----- -0.233 0.676 ----- 0.043 RESID 36 (I): -1.298 ----- -0.948 -0.613 1.153 -1.744 RESID 38 (P): ----- -0.233 -0.795 0.214 0.822 ----- RESID 39 (D): -2.929 -0.158 -1.084 -1.454 -0.063 -0.549 RESID 40 (Q): 0.467 -0.212 -0.135 1.086 1.438 -0.305 RESID 41 (Q): -1.071 -0.606 -0.267 0.510 0.148 -0.277 RESID 42 (R): 0.977 -0.321 -0.816 0.848 -0.831 0.070 RESID 43 (L): -1.696 -0.265 -0.727 -0.824 1.761 -0.252 RESID 44 (I): 0.750 0.093 1.206 -1.345 -0.740 -0.070 RESID 45 (F): -2.570 -0.065 -0.539 -0.302 1.129 -0.228 RESID 46 (A): 3.179 -0.217 -0.072 -0.217 -0.670 0.085 RESID 47 (G): -1.312 ----- -0.607 0.468 ----- -0.614 RESID 48 (R): -0.769 -0.057 -0.777 -0.127 0.757 0.162 RESID 49 (Q): -3.110 0.140 0.184 -0.874 0.124 -0.095 RESID 50 (L): -3.137 -0.079 1.314 0.364 -1.522 -0.195 RESID 51 (E): 1.361 -0.023 -2.863 -0.011 0.348 -0.309 RESID 52 (D): -7.732 ----- 0.050 -1.202 0.300 -0.599 RESID 53 (G): ----- ----- -0.485 0.047 ----- ----- RESID 54 (R): -1.279 0.062 -0.623 0.436 2.214 -0.428 RESID 55 (T): -1.501 0.141 0.052 -0.403 1.272 -0.119 RESID 56 (L): -2.043 -0.150 1.619 0.512 -1.284 -0.532 RESID 57 (S): -1.531 -0.086 0.919 -0.570 0.153 -0.162 RESID 58 (D): 2.069 -0.129 0.954 0.960 0.072 -0.070 RESID 59 (Y): 0.744 -0.145 -0.254 0.970 1.487 -0.080 RESID 60 (N): -0.325 -0.124 -0.244 -0.436 0.746 0.111 RESID 61 (I): -0.939 -0.567 -0.901 0.797 -1.109 -1.162 RESID 62 (Q): -0.961 -0.282 0.119 0.410 0.234 -0.708 RESID 63 (R): 0.386 -0.336 -1.228 -0.162 -0.577 -0.092 RESID 64 (E): -7.135 -1.176 -0.378 0.900 -2.184 0.194 RESID 65 (S): 1.154 -0.368 -2.171 2.584 -0.648 -0.114 RESID 66 (T): -2.825 0.063 -0.584 0.208 0.873 -0.247 RESID 67 (L): -0.331 0.204 -0.472 -0.392 -0.093 0.131 RESID 68 (H): -0.980 0.013 0.158 0.740 1.665 -0.098 RESID 69 (L): -4.217 -0.019 0.944 0.360 -0.611 -0.839 RESID 70 (V): -2.445 -0.079 -0.016 -0.673 0.695 0.023 RESID 71 (L): -3.774 -0.147 0.946 0.540 -0.480 -0.347 RESID 72 (R): -1.513 -0.125 -0.983 0.746 0.499 -0.149 RESID 73 (L): 1.196 0.115 0.106 -1.822 0.145 -0.108 RESID 74 (R): 1.080 0.107 0.735 0.227 2.171 -0.256 RESID 75 (G): 3.854 ----- -0.782 0.381 ----- 0.634 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 69 Average Difference: 1.201 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 74 Average Difference: 0.072 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 73 Average Difference: 0.125 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 73 Average Difference: 0.058 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 68 Average Difference: -0.184 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 69 Average Difference: 0.212 +/- 0.373 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 124.590 -0.955 RESID 2 (Q): HA 4.945 4.945 5.468 -0.523 RESID 2 (Q): C 175.532 175.532 175.049 0.483 RESID 2 (Q): CA 55.409 55.409 54.048 1.361 RESID 2 (Q): CB 30.178 30.178 32.444 -2.266 RESID 2 (Q): H 8.758 8.758 8.356 0.402 RESID 3 (I): N 115.778 115.778 115.268 0.510 RESID 3 (I): HA 4.063 4.063 4.478 -0.415 RESID 3 (I): C 172.370 172.370 173.557 -1.187 RESID 3 (I): CA 59.419 59.419 59.522 -0.103 RESID 3 (I): CB 41.887 41.887 41.892 -0.005 RESID 3 (I): H 8.332 8.332 8.723 -0.391 RESID 4 (F): N 118.678 118.678 120.333 -1.655 RESID 4 (F): HA 5.520 5.520 5.265 0.255 RESID 4 (F): C 175.137 175.137 175.019 0.118 RESID 4 (F): CA 54.970 54.970 56.044 -1.074 RESID 4 (F): CB 41.073 41.073 40.995 0.078 RESID 4 (F): H 8.530 8.530 8.922 -0.392 RESID 5 (V): N 120.916 120.916 123.850 -2.934 RESID 5 (V): HA 4.687 4.687 4.740 -0.053 RESID 5 (V): C 174.525 174.525 175.037 -0.512 RESID 5 (V): CA 60.407 60.407 61.605 -1.198 RESID 5 (V): CB 33.966 33.966 32.969 0.997 RESID 5 (V): H 9.109 9.109 9.267 -0.158 RESID 6 (R): N 128.471 128.471 129.544 -1.073 RESID 6 (R): HA 4.951 4.951 5.486 -0.535 RESID 6 (R): C 176.473 176.473 176.282 0.191 RESID 6 (R): CA 54.545 54.545 54.602 -0.057 RESID 6 (R): CB 31.226 31.226 33.307 -2.081 RESID 6 (R): H 8.931 8.931 9.396 -0.465 RESID 7 (T): N 117.140 117.140 118.819 -1.679 RESID 7 (T): HA 4.648 4.648 4.704 -0.056 RESID 7 (T): C 176.629 176.629 176.645 -0.016 RESID 7 (T): CA 60.971 60.971 60.240 0.731 RESID 7 (T): CB 70.259 70.259 70.654 -0.395 RESID 7 (T): H 8.670 8.670 8.749 -0.079 RESID 8 (L): N 120.643 120.643 120.454 0.189 RESID 8 (L): HA 4.118 4.118 4.345 -0.227 RESID 8 (L): C 178.830 178.830 178.023 0.807 RESID 8 (L): CA 57.619 57.619 57.105 0.513 RESID 8 (L): CB 41.881 41.881 41.457 0.424 RESID 8 (L): H 9.002 9.002 8.795 0.207 RESID 9 (T): N 105.578 105.578 109.428 -3.850 RESID 9 (T): HA 4.429 4.429 4.337 0.092 RESID 9 (T): C 175.393 175.393 175.793 -0.400 RESID 9 (T): CA 61.346 61.346 61.955 -0.608 RESID 9 (T): CB 69.219 69.219 69.641 -0.422 RESID 9 (T): H 7.500 7.500 7.688 -0.188 RESID 10 (G): N 109.475 109.475 111.622 -2.147 RESID 10 (G): C 173.877 173.877 173.648 0.229 RESID 10 (G): CA 45.130 45.130 44.851 0.279 RESID 10 (G): H 7.781 7.781 7.740 0.041 RESID 11 (R): N 120.940 120.940 121.649 -0.709 RESID 11 (R): HA 4.244 4.244 4.280 -0.036 RESID 11 (R): C 175.467 175.467 175.171 0.296 RESID 11 (R): CA 56.011 56.011 56.477 -0.466 RESID 11 (R): CB 30.820 30.820 31.385 -0.565 RESID 11 (R): H 7.098 7.098 7.536 -0.438 RESID 12 (T): N 120.414 120.414 121.381 -0.967 RESID 12 (T): HA 5.051 5.051 4.808 0.243 RESID 12 (T): C 174.290 174.290 174.022 0.268 RESID 12 (T): CA 62.090 62.090 62.120 -0.030 RESID 12 (T): CB 70.059 70.059 69.677 0.382 RESID 12 (T): H 8.600 8.600 8.343 0.257 RESID 13 (I): N 125.441 125.441 129.512 -4.071 RESID 13 (I): HA 4.445 4.445 4.407 0.038 RESID 13 (I): C 174.782 174.782 175.042 -0.260 RESID 13 (I): CA 59.820 59.820 60.485 -0.665 RESID 13 (I): CB 40.712 40.712 39.474 1.238 RESID 13 (I): H 9.204 9.204 9.198 0.006 RESID 14 (T): N 120.088 120.088 124.591 -4.503 RESID 14 (T): HA 4.894 4.894 4.622 0.272 RESID 14 (T): C 173.625 173.625 173.824 -0.199 RESID 14 (T): CA 61.686 61.686 62.617 -0.931 RESID 14 (T): CB 69.707 69.707 68.919 0.788 RESID 14 (T): H 8.568 8.568 8.650 -0.082 RESID 15 (L): N 125.924 125.924 127.298 -1.374 RESID 15 (L): HA 4.528 4.528 4.666 -0.138 RESID 15 (L): C 174.050 174.050 175.374 -1.324 RESID 15 (L): CA 53.150 53.150 53.545 -0.395 RESID 15 (L): CB 46.445 46.445 44.584 1.861 RESID 15 (L): H 8.682 8.682 8.889 -0.207 RESID 16 (E): N 123.280 123.280 125.526 -2.246 RESID 16 (E): HA 4.722 4.722 4.566 0.156 RESID 16 (E): C 175.933 175.933 175.496 0.437 RESID 16 (E): CA 54.968 54.968 55.854 -0.886 RESID 16 (E): CB 29.344 29.344 30.033 -0.689 RESID 16 (E): H 8.091 8.091 8.621 -0.530 RESID 17 (V): N 118.847 118.847 120.362 -1.515 RESID 17 (V): HA 4.599 4.599 4.715 -0.116 RESID 17 (V): C 174.040 174.040 174.735 -0.695 RESID 17 (V): CA 58.568 58.568 59.386 -0.818 RESID 17 (V): CB 35.917 35.917 36.131 -0.214 RESID 17 (V): H 8.834 8.834 8.603 0.231 RESID 18 (E): N 119.485 119.485 120.188 -0.703 RESID 18 (E): C 176.152 176.152 174.876 1.276 RESID 18 (E): CA 52.757 52.757 52.773 -0.016 RESID 18 (E): CB 30.527 30.527 31.400 -0.873 RESID 18 (E): H 8.506 8.506 8.464 0.042 RESID 19 (P): HA 3.961 3.961 4.216 -0.255 RESID 19 (P): C 175.090 175.090 177.073 -1.983 RESID 19 (P): CA 65.194 65.194 65.591 -0.397 RESID 19 (P): CB 31.706 31.706 32.122 -0.416 RESID 20 (S): N 103.878 103.878 107.523 -3.645 RESID 20 (S): HA 4.224 4.224 4.335 -0.111 RESID 20 (S): C 174.223 174.223 173.995 0.228 RESID 20 (S): CA 57.265 57.265 58.040 -0.775 RESID 20 (S): CB 63.366 63.366 62.764 0.602 RESID 20 (S): H 6.925 6.925 8.265 -1.340 RESID 21 (D): N 123.859 123.859 124.411 -0.552 RESID 21 (D): HA 4.525 4.525 4.780 -0.255 RESID 21 (D): C 175.982 175.982 176.114 -0.132 RESID 21 (D): CA 55.545 55.545 54.400 1.145 RESID 21 (D): CB 40.785 40.785 41.727 -0.942 RESID 21 (D): H 7.887 7.887 7.946 -0.059 RESID 22 (T): N 109.042 109.042 113.509 -4.467 RESID 22 (T): HA 4.673 4.673 4.481 0.192 RESID 22 (T): C 176.690 176.690 176.150 0.540 RESID 22 (T): CA 59.642 59.642 62.334 -2.692 RESID 22 (T): CB 71.029 71.029 70.290 0.739 RESID 22 (T): H 7.887 7.887 8.406 -0.519 RESID 23 (I): N 120.060 120.060 121.843 -1.783 RESID 23 (I): C 178.601 178.601 177.891 0.710 RESID 23 (I): CA 62.172 62.172 62.621 -0.449 RESID 23 (I): CB 34.572 34.572 36.161 -1.589 RESID 23 (I): H 8.405 8.405 8.663 -0.258 RESID 24 (E): HA 3.802 3.802 3.943 -0.141 RESID 24 (E): C 179.319 179.319 178.690 0.629 RESID 24 (E): CA 60.527 60.527 59.655 0.872 RESID 24 (E): CB 27.632 27.632 29.440 -1.808 RESID 25 (N): N 122.140 122.140 118.369 3.771 RESID 25 (N): HA 4.401 4.401 4.477 -0.076 RESID 25 (N): C 177.799 177.799 178.070 -0.271 RESID 25 (N): CA 56.158 56.158 56.013 0.145 RESID 25 (N): CB 38.476 38.476 38.042 0.434 RESID 25 (N): H 7.626 7.626 7.974 -0.348 RESID 26 (V): N 122.256 122.256 120.796 1.460 RESID 26 (V): HA 3.261 3.261 3.605 -0.344 RESID 26 (V): C 177.913 177.913 177.618 0.295 RESID 26 (V): CA 67.519 67.519 66.770 0.748 RESID 26 (V): CB 30.781 30.781 31.432 -0.651 RESID 26 (V): H 7.850 7.850 8.066 -0.216 RESID 27 (R): N 117.510 117.510 119.472 -1.962 RESID 27 (R): HA 4.307 4.307 4.114 0.193 RESID 27 (R): C 179.974 179.974 178.820 1.154 RESID 27 (R): CA 59.104 59.104 59.537 -0.433 RESID 27 (R): CB 31.290 31.290 29.974 1.316 RESID 27 (R): H 8.626 8.626 8.089 0.537 RESID 28 (A): N 122.219 122.219 122.992 -0.773 RESID 28 (A): HA 4.004 4.004 4.020 -0.016 RESID 28 (A): C 179.830 179.830 179.355 0.475 RESID 28 (A): CA 55.187 55.187 55.096 0.091 RESID 28 (A): CB 17.680 17.680 18.329 -0.649 RESID 28 (A): H 7.729 7.729 8.281 -0.552 RESID 29 (R): N 118.597 118.597 118.764 -0.167 RESID 29 (R): HA 4.073 4.073 4.157 -0.084 RESID 29 (R): C 179.777 179.777 179.205 0.572 RESID 29 (R): CA 58.730 58.730 59.205 -0.475 RESID 29 (R): CB 30.472 30.472 30.123 0.349 RESID 29 (R): H 7.724 7.724 8.008 -0.284 RESID 30 (I): N 120.180 120.180 120.221 -0.041 RESID 30 (I): HA 3.372 3.372 3.660 -0.288 RESID 30 (I): C 177.651 177.651 177.316 0.335 RESID 30 (I): CA 65.438 65.438 65.311 0.127 RESID 30 (I): CB 36.969 36.969 37.727 -0.758 RESID 30 (I): H 8.083 8.083 7.836 0.247 RESID 31 (Q): N 122.801 122.801 120.684 2.117 RESID 31 (Q): HA 3.718 3.718 4.016 -0.298 RESID 31 (Q): C 178.407 178.407 178.715 -0.308 RESID 31 (Q): CA 59.638 59.638 58.991 0.647 RESID 31 (Q): CB 27.647 27.647 27.889 -0.242 RESID 31 (Q): H 8.402 8.402 8.160 0.242 RESID 32 (D): N 119.437 119.437 119.426 0.011 RESID 32 (D): HA 4.224 4.224 4.410 -0.186 RESID 32 (D): C 177.293 177.293 177.760 -0.467 RESID 32 (D): CA 57.121 57.121 56.628 0.493 RESID 32 (D): CB 41.061 41.061 40.491 0.570 RESID 32 (D): H 7.927 7.927 8.026 -0.099 RESID 33 (R): N 115.830 115.830 118.213 -2.383 RESID 33 (R): HA 4.157 4.157 4.465 -0.308 RESID 33 (R): C 177.476 177.476 178.029 -0.553 RESID 33 (R): CA 57.189 57.189 57.007 0.182 RESID 33 (R): CB 30.945 30.945 31.537 -0.592 RESID 33 (R): H 7.483 7.483 7.730 -0.247 RESID 34 (E): N 114.542 114.542 116.357 -1.815 RESID 34 (E): HA 4.338 4.338 4.374 -0.036 RESID 34 (E): C 177.414 177.414 177.508 -0.094 RESID 34 (E): CA 55.521 55.521 56.593 -1.073 RESID 34 (E): CB 32.594 32.594 30.960 1.634 RESID 34 (E): H 8.494 8.494 8.389 0.105 RESID 35 (G): N 109.092 109.092 107.299 1.793 RESID 35 (G): C 173.805 173.805 174.022 -0.217 RESID 35 (G): CA 46.044 46.044 45.396 0.648 RESID 35 (G): H 8.185 8.185 8.048 0.137 RESID 36 (I): N 119.935 119.935 121.537 -1.602 RESID 36 (I): C 173.237 173.237 174.440 -1.203 RESID 36 (I): CA 57.537 57.537 56.886 0.651 RESID 36 (I): CB 40.384 40.384 38.319 2.065 RESID 36 (I): H 6.068 6.068 7.747 -1.679 RESID 38 (P): HA 3.919 3.919 4.128 -0.209 RESID 38 (P): C 177.523 177.523 178.274 -0.751 RESID 38 (P): CA 65.763 65.763 65.606 0.157 RESID 38 (P): CB 32.570 32.570 31.738 0.832 RESID 39 (D): N 113.259 113.259 116.257 -2.998 RESID 39 (D): HA 4.268 4.268 4.430 -0.162 RESID 39 (D): C 176.487 176.487 177.361 -0.874 RESID 39 (D): CA 55.361 55.361 56.922 -1.562 RESID 39 (D): CB 39.701 39.701 39.865 -0.164 RESID 39 (D): H 8.301 8.301 8.810 -0.509 RESID 40 (Q): N 116.910 116.910 116.261 0.649 RESID 40 (Q): HA 4.309 4.309 4.521 -0.212 RESID 40 (Q): C 175.138 175.138 175.178 -0.040 RESID 40 (Q): CA 55.634 55.634 54.445 1.189 RESID 40 (Q): CB 30.061 30.061 28.319 1.742 RESID 40 (Q): H 7.750 7.750 7.995 -0.245 RESID 41 (Q): N 118.112 118.112 119.016 -0.904 RESID 41 (Q): HA 4.282 4.282 4.800 -0.518 RESID 41 (Q): C 175.382 175.382 175.126 0.256 RESID 41 (Q): CA 55.656 55.656 54.685 0.970 RESID 41 (Q): CB 31.208 31.208 31.952 -0.744 RESID 41 (Q): H 7.353 7.353 7.703 -0.350 RESID 42 (R): N 123.915 123.915 124.962 -1.047 RESID 42 (R): HA 4.369 4.369 4.634 -0.265 RESID 42 (R): C 173.501 173.501 174.031 -0.530 RESID 42 (R): CA 54.678 54.678 54.642 0.036 RESID 42 (R): CB 31.434 31.434 32.730 -1.296 RESID 42 (R): H 8.710 8.710 8.656 0.054 RESID 43 (L): N 124.217 124.217 127.860 -3.643 RESID 43 (L): HA 5.170 5.170 5.251 -0.081 RESID 43 (L): C 175.293 175.293 175.680 -0.387 RESID 43 (L): CA 52.916 52.916 53.733 -0.817 RESID 43 (L): CB 45.962 45.962 43.912 2.050 RESID 43 (L): H 8.565 8.565 8.861 -0.296 RESID 44 (I): N 122.043 122.043 121.868 0.175 RESID 44 (I): HA 4.802 4.802 4.802 0.000 RESID 44 (I): C 175.437 175.437 174.204 1.233 RESID 44 (I): CA 58.829 58.829 60.116 -1.287 RESID 44 (I): CB 40.949 40.949 41.634 -0.685 RESID 44 (I): H 9.029 9.029 9.195 -0.166 RESID 45 (F): N 124.468 124.468 126.778 -2.310 RESID 45 (F): HA 5.042 5.042 5.044 -0.002 RESID 45 (F): C 174.454 174.454 174.851 -0.397 RESID 45 (F): CA 56.217 56.217 56.910 -0.693 RESID 45 (F): CB 43.314 43.314 42.634 0.680 RESID 45 (F): H 8.749 8.749 8.968 -0.219 RESID 46 (A): N 133.393 133.393 129.657 3.736 RESID 46 (A): HA 3.557 3.557 3.669 -0.112 RESID 46 (A): C 177.125 177.125 177.203 -0.078 RESID 46 (A): CA 52.449 52.449 52.690 -0.241 RESID 46 (A): CB 16.302 16.302 16.684 -0.382 RESID 46 (A): H 8.969 8.969 8.617 0.352 RESID 47 (G): N 102.291 102.291 103.710 -1.419 RESID 47 (G): C 173.527 173.527 174.148 -0.621 RESID 47 (G): CA 45.289 45.289 44.916 0.374 RESID 47 (G): H 7.904 7.904 8.386 -0.482 RESID 48 (R): N 121.697 121.697 121.719 -0.022 RESID 48 (R): HA 4.483 4.483 4.585 -0.102 RESID 48 (R): C 174.250 174.250 174.893 -0.643 RESID 48 (R): CA 54.536 54.536 54.610 -0.074 RESID 48 (R): CB 32.334 32.334 32.132 0.202 RESID 48 (R): H 7.942 7.942 7.805 0.137 RESID 49 (Q): N 123.423 123.423 126.480 -3.057 RESID 49 (Q): HA 4.433 4.433 4.343 0.090 RESID 49 (Q): C 175.217 175.217 175.054 0.163 RESID 49 (Q): CA 55.824 55.824 56.635 -0.811 RESID 49 (Q): CB 29.378 29.378 29.322 0.056 RESID 49 (Q): H 8.588 8.588 8.707 -0.119 RESID 50 (L): N 124.828 124.828 129.016 -4.188 RESID 50 (L): HA 3.896 3.896 4.079 -0.183 RESID 50 (L): C 176.680 176.680 176.256 0.424 RESID 50 (L): CA 54.287 54.287 54.102 0.185 RESID 50 (L): CB 41.317 41.317 42.397 -1.080 RESID 50 (L): H 8.444 8.444 8.633 -0.189 RESID 51 (E): N 123.313 123.313 122.853 0.460 RESID 51 (E): HA 4.452 4.452 4.539 -0.087 RESID 51 (E): C 174.438 174.438 176.913 -2.475 RESID 51 (E): CA 54.942 54.942 55.435 -0.493 RESID 51 (E): CB 32.217 32.217 31.405 0.812 RESID 51 (E): H 8.250 8.250 8.932 -0.682 RESID 52 (D): N 119.305 119.305 124.689 -5.384 RESID 52 (D): C 177.576 177.576 177.816 -0.240 RESID 52 (D): CA 55.439 55.439 56.817 -1.378 RESID 52 (D): CB 40.374 40.374 40.676 -0.302 RESID 52 (D): H 8.285 8.285 8.829 -0.544 RESID 53 (G): C 174.245 174.245 174.434 -0.189 RESID 53 (G): CA 44.983 44.983 45.151 -0.168 RESID 54 (R): N 118.866 118.866 120.599 -1.733 RESID 54 (R): HA 4.662 4.662 5.002 -0.340 RESID 54 (R): C 175.360 175.360 175.375 -0.015 RESID 54 (R): CA 53.905 53.905 54.149 -0.244 RESID 54 (R): CB 33.560 33.560 33.420 0.140 RESID 54 (R): H 7.236 7.236 7.642 -0.406 RESID 55 (T): N 109.932 109.932 111.717 -1.785 RESID 55 (T): HA 5.082 5.082 4.995 0.087 RESID 55 (T): C 176.366 176.366 175.650 0.716 RESID 55 (T): CA 59.655 59.655 59.788 -0.133 RESID 55 (T): CB 72.290 72.290 71.999 0.291 RESID 55 (T): H 8.876 8.876 9.139 -0.263 RESID 56 (L): N 118.277 118.277 121.073 -2.796 RESID 56 (L): HA 3.910 3.910 4.013 -0.103 RESID 56 (L): C 180.572 180.572 178.927 1.645 RESID 56 (L): CA 58.753 58.753 58.254 0.499 RESID 56 (L): CB 40.221 40.221 41.517 -1.296 RESID 56 (L): H 8.077 8.077 8.668 -0.591 RESID 57 (S): N 113.377 113.377 113.744 -0.367 RESID 57 (S): HA 4.103 4.103 4.174 -0.071 RESID 57 (S): C 178.080 178.080 176.863 1.217 RESID 57 (S): CA 61.041 61.041 61.035 0.006 RESID 57 (S): CB 62.472 62.472 62.729 -0.257 RESID 57 (S): H 8.339 8.339 8.512 -0.173 RESID 58 (D): N 124.332 124.332 121.578 2.754 RESID 58 (D): HA 4.167 4.167 4.389 -0.222 RESID 58 (D): C 177.173 177.173 176.407 0.766 RESID 58 (D): CA 57.445 57.445 55.812 1.633 RESID 58 (D): CB 40.287 40.287 40.463 -0.176 RESID 58 (D): H 7.789 7.789 7.926 -0.137 RESID 59 (Y): N 115.807 115.807 115.570 0.237 RESID 59 (Y): HA 4.455 4.455 4.565 -0.110 RESID 59 (Y): C 174.445 174.445 174.796 -0.351 RESID 59 (Y): CA 58.351 58.351 57.890 0.461 RESID 59 (Y): CB 39.887 39.887 38.674 1.213 RESID 59 (Y): H 7.183 7.183 7.300 -0.117 RESID 60 (N): N 115.490 115.490 114.983 0.507 RESID 60 (N): HA 4.216 4.216 4.343 -0.127 RESID 60 (N): C 173.986 173.986 174.525 -0.539 RESID 60 (N): CA 54.193 54.193 54.453 -0.260 RESID 60 (N): CB 37.215 37.215 36.730 0.485 RESID 60 (N): H 8.041 8.041 7.739 0.302 RESID 61 (I): N 118.811 118.811 119.997 -1.186 RESID 61 (I): HA 3.159 3.159 3.665 -0.506 RESID 61 (I): C 174.202 174.202 175.870 -1.668 RESID 61 (I): CA 62.449 62.449 60.907 1.542 RESID 61 (I): CB 36.592 36.592 36.631 -0.039 RESID 61 (I): H 7.016 7.016 8.188 -1.172 RESID 62 (Q): N 124.972 124.972 125.722 -0.750 RESID 62 (Q): HA 4.381 4.381 4.619 -0.238 RESID 62 (Q): C 175.245 175.245 175.501 -0.256 RESID 62 (Q): CA 53.510 53.510 53.443 0.067 RESID 62 (Q): CB 31.806 31.806 30.983 0.824 RESID 62 (Q): H 7.486 7.486 8.210 -0.724 RESID 63 (R): N 120.380 120.380 120.382 -0.002 RESID 63 (R): HA 3.827 3.827 4.247 -0.420 RESID 63 (R): C 175.804 175.804 176.786 -0.982 RESID 63 (R): CA 57.696 57.696 57.389 0.307 RESID 63 (R): CB 30.032 30.032 30.516 -0.484 RESID 63 (R): H 8.331 8.331 8.520 -0.189 RESID 64 (E): N 115.308 115.308 119.833 -4.525 RESID 64 (E): HA 3.177 3.177 4.207 -1.030 RESID 64 (E): C 175.039 175.039 176.017 -0.978 RESID 64 (E): CA 58.743 58.743 57.720 1.023 RESID 64 (E): CB 25.967 25.967 27.860 -1.893 RESID 64 (E): H 9.208 9.208 9.114 0.094 RESID 65 (S): N 115.356 115.356 114.156 1.200 RESID 65 (S): HA 4.481 4.481 4.660 -0.179 RESID 65 (S): C 171.932 171.932 174.059 -2.127 RESID 65 (S): CA 61.046 61.046 59.153 1.893 RESID 65 (S): CB 64.853 64.853 64.727 0.126 RESID 65 (S): H 7.687 7.687 7.670 0.017 RESID 66 (T): N 117.478 117.478 120.905 -3.427 RESID 66 (T): HA 5.113 5.113 5.055 0.058 RESID 66 (T): C 173.387 173.387 174.115 -0.728 RESID 66 (T): CA 62.424 62.424 62.572 -0.148 RESID 66 (T): CB 70.200 70.200 69.385 0.815 RESID 66 (T): H 8.593 8.593 8.741 -0.148 RESID 67 (L): N 127.755 127.755 128.137 -0.382 RESID 67 (L): HA 4.932 4.932 4.864 0.068 RESID 67 (L): C 175.084 175.084 175.237 -0.153 RESID 67 (L): CA 53.671 53.671 54.154 -0.483 RESID 67 (L): CB 44.098 44.098 44.744 -0.646 RESID 67 (L): H 9.288 9.288 9.284 0.004 RESID 68 (H): N 119.986 119.986 121.962 -1.976 RESID 68 (H): HA 4.915 4.915 5.223 -0.308 RESID 68 (H): C 174.005 174.005 173.525 0.480 RESID 68 (H): CA 56.008 56.008 54.385 1.623 RESID 68 (H): CB 32.658 32.658 32.473 0.185 RESID 68 (H): H 9.097 9.097 9.292 -0.195 RESID 69 (L): N 123.932 123.932 129.694 -5.762 RESID 69 (L): HA 5.033 5.033 5.008 0.025 RESID 69 (L): C 175.250 175.250 174.417 0.833 RESID 69 (L): CA 53.927 53.927 53.273 0.654 RESID 69 (L): CB 43.657 43.657 44.231 -0.574 RESID 69 (L): H 8.031 8.031 8.720 -0.689 RESID 70 (V): N 123.453 123.453 127.859 -4.406 RESID 70 (V): HA 4.307 4.307 4.172 0.135 RESID 70 (V): C 174.236 174.236 174.341 -0.105 RESID 70 (V): CA 60.034 60.034 60.834 -0.800 RESID 70 (V): CB 35.108 35.108 33.897 1.211 RESID 70 (V): H 8.940 8.940 9.037 -0.097 RESID 71 (L): N 123.241 123.241 128.300 -5.059 RESID 71 (L): HA 4.601 4.601 4.518 0.083 RESID 71 (L): C 177.607 177.607 176.978 0.629 RESID 71 (L): CA 54.763 54.763 54.855 -0.092 RESID 71 (L): CB 42.471 42.471 42.330 0.141 RESID 71 (L): H 8.155 8.155 8.736 -0.581 RESID 72 (R): N 123.839 123.839 125.849 -2.010 RESID 72 (R): HA 4.076 4.076 4.268 -0.192 RESID 72 (R): C 175.163 175.163 176.609 -1.446 RESID 72 (R): CA 55.909 55.909 57.185 -1.276 RESID 72 (R): CB 31.149 31.149 30.580 0.569 RESID 72 (R): H 8.365 8.365 8.582 -0.217 RESID 73 (L): N 124.497 124.497 121.674 2.823 RESID 73 (L): HA 4.249 4.249 4.221 0.028 RESID 73 (L): C 177.192 177.192 176.761 0.431 RESID 73 (L): CA 54.640 54.640 54.817 -0.177 RESID 73 (L): CB 42.352 42.352 42.714 -0.361 RESID 73 (L): H 8.219 8.219 7.475 0.744 RESID 74 (R): N 122.174 122.174 126.510 -4.336 RESID 74 (R): HA 4.134 4.134 4.048 0.086 RESID 74 (R): C 176.717 176.717 177.160 -0.443 RESID 74 (R): CA 56.554 56.554 57.738 -1.184 RESID 74 (R): CB 30.421 30.421 30.431 -0.010 RESID 74 (R): H 8.334 8.334 8.654 -0.320 RESID 75 (G): N 111.081 111.081 109.811 1.270 RESID 75 (G): C 173.443 173.443 174.417 -0.974 RESID 75 (G): CA 45.126 45.126 44.656 0.470 RESID 75 (G): H 8.367 8.367 8.708 -0.341 N HA C CA CB H RESID 3 (I): 0.510 -0.415 -1.187 -0.103 -0.005 -0.391 RESID 4 (F): -1.655 0.255 0.118 -1.074 0.078 -0.392 RESID 5 (V): -2.934 -0.053 -0.512 -1.198 0.997 -0.158 RESID 6 (R): -1.073 -0.535 0.191 -0.057 -2.081 -0.465 RESID 7 (T): -1.679 -0.056 -0.016 0.731 -0.395 -0.079 RESID 8 (L): 0.189 -0.227 0.807 0.513 0.424 0.207 RESID 9 (T): -3.850 0.092 -0.400 -0.608 -0.422 -0.188 RESID 10 (G): -2.147 ----- 0.229 0.279 ----- 0.041 RESID 11 (R): -0.709 -0.036 0.296 -0.466 -0.565 -0.438 RESID 12 (T): -0.967 0.243 0.268 -0.030 0.382 0.257 RESID 13 (I): -4.071 0.038 -0.260 -0.665 1.238 0.006 RESID 14 (T): -4.503 0.272 -0.199 -0.931 0.788 -0.082 RESID 15 (L): -1.374 -0.138 -1.324 -0.395 1.861 -0.207 RESID 16 (E): -2.246 0.156 0.437 -0.886 -0.689 -0.530 RESID 17 (V): -1.515 -0.116 -0.695 -0.818 -0.214 0.231 RESID 18 (E): -0.703 ----- 1.276 -0.016 -0.873 0.042 RESID 19 (P): ----- -0.255 -1.983 -0.397 -0.416 ----- RESID 20 (S): -3.645 -0.111 0.228 -0.775 0.602 -1.340 RESID 21 (D): -0.552 -0.255 -0.132 1.145 -0.942 -0.059 RESID 22 (T): -4.467 0.192 0.540 -2.692 0.739 -0.519 RESID 23 (I): -1.783 ----- 0.710 -0.449 -1.589 -0.258 RESID 24 (E): ----- -0.141 0.629 0.872 -1.808 ----- RESID 25 (N): 3.771 -0.076 -0.271 0.145 0.434 -0.348 RESID 26 (V): 1.460 -0.344 0.295 0.748 -0.651 -0.216 RESID 27 (R): -1.962 0.193 1.154 -0.433 1.316 0.537 RESID 28 (A): -0.773 -0.016 0.475 0.091 -0.649 -0.552 RESID 29 (R): -0.167 -0.084 0.572 -0.475 0.349 -0.284 RESID 30 (I): -0.041 -0.288 0.335 0.127 -0.758 0.247 RESID 31 (Q): 2.117 -0.298 -0.308 0.647 -0.242 0.242 RESID 32 (D): 0.011 -0.186 -0.467 0.493 0.570 -0.099 RESID 33 (R): -2.383 -0.308 -0.553 0.182 -0.592 -0.247 RESID 34 (E): -1.815 -0.036 -0.094 -1.073 1.634 0.105 RESID 35 (G): 1.793 ----- -0.217 0.648 ----- 0.137 RESID 36 (I): -1.602 ----- -1.203 0.651 2.065 -1.679 RESID 38 (P): ----- -0.209 -0.751 0.157 0.832 ----- RESID 39 (D): -2.998 -0.162 -0.874 -1.562 -0.164 -0.509 RESID 40 (Q): 0.649 -0.212 -0.040 1.189 1.742 -0.245 RESID 41 (Q): -0.904 -0.518 0.256 0.970 -0.744 -0.350 RESID 42 (R): -1.047 -0.265 -0.530 0.036 -1.296 0.054 RESID 43 (L): -3.643 -0.081 -0.387 -0.817 2.050 -0.296 RESID 44 (I): 0.175 0.000 1.233 -1.287 -0.685 -0.166 RESID 45 (F): -2.310 -0.002 -0.397 -0.693 0.680 -0.219 RESID 46 (A): 3.736 -0.112 -0.078 -0.241 -0.382 0.352 RESID 47 (G): -1.419 ----- -0.621 0.374 ----- -0.482 RESID 48 (R): -0.022 -0.102 -0.643 -0.074 0.202 0.137 RESID 49 (Q): -3.057 0.090 0.163 -0.811 0.056 -0.119 RESID 50 (L): -4.188 -0.183 0.424 0.185 -1.080 -0.189 RESID 51 (E): 0.460 -0.087 -2.475 -0.493 0.812 -0.682 RESID 52 (D): -5.384 ----- -0.240 -1.378 -0.302 -0.544 RESID 53 (G): ----- ----- -0.189 -0.168 ----- ----- RESID 54 (R): -1.733 -0.340 -0.015 -0.244 0.140 -0.406 RESID 55 (T): -1.785 0.087 0.716 -0.133 0.291 -0.263 RESID 56 (L): -2.796 -0.103 1.645 0.499 -1.296 -0.591 RESID 57 (S): -0.367 -0.071 1.217 0.006 -0.257 -0.173 RESID 58 (D): 2.754 -0.222 0.766 1.633 -0.176 -0.137 RESID 59 (Y): 0.237 -0.110 -0.351 0.461 1.213 -0.117 RESID 60 (N): 0.507 -0.127 -0.539 -0.260 0.485 0.302 RESID 61 (I): -1.186 -0.506 -1.668 1.542 -0.039 -1.172 RESID 62 (Q): -0.750 -0.238 -0.256 0.067 0.824 -0.724 RESID 63 (R): -0.002 -0.420 -0.982 0.307 -0.484 -0.189 RESID 64 (E): -4.525 -1.030 -0.978 1.023 -1.893 0.094 RESID 65 (S): 1.200 -0.179 -2.127 1.893 0.126 0.017 RESID 66 (T): -3.427 0.058 -0.728 -0.148 0.815 -0.148 RESID 67 (L): -0.382 0.068 -0.153 -0.483 -0.646 0.004 RESID 68 (H): -1.976 -0.308 0.480 1.623 0.185 -0.195 RESID 69 (L): -5.762 0.025 0.833 0.654 -0.574 -0.689 RESID 70 (V): -4.406 0.135 -0.105 -0.800 1.211 -0.097 RESID 71 (L): -5.059 0.083 0.629 -0.092 0.141 -0.581 RESID 72 (R): -2.010 -0.192 -1.446 -1.276 0.569 -0.217 RESID 73 (L): 2.823 0.028 0.431 -0.177 -0.361 0.744 RESID 74 (R): -4.336 0.086 -0.443 -1.184 -0.010 -0.320 RESID 75 (G): 1.270 ----- -0.974 0.470 ----- -0.341 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 69 Average Difference: 1.324 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 74 Average Difference: 0.087 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 73 Average Difference: 0.137 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 73 Average Difference: 0.057 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 68 Average Difference: -0.004 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 69 Average Difference: 0.211 +/- 0.394 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 124.663 -1.028 RESID 2 (Q): HA 4.945 4.945 5.416 -0.471 RESID 2 (Q): C 175.532 175.532 174.935 0.597 RESID 2 (Q): CA 55.409 55.409 54.167 1.242 RESID 2 (Q): CB 30.178 30.178 32.570 -2.392 RESID 2 (Q): H 8.758 8.758 8.376 0.382 RESID 3 (I): N 115.778 115.778 115.205 0.573 RESID 3 (I): HA 4.063 4.063 4.528 -0.465 RESID 3 (I): C 172.370 172.370 173.571 -1.201 RESID 3 (I): CA 59.419 59.419 59.513 -0.094 RESID 3 (I): CB 41.887 41.887 41.731 0.156 RESID 3 (I): H 8.332 8.332 8.824 -0.492 RESID 4 (F): N 118.678 118.678 119.957 -1.279 RESID 4 (F): HA 5.520 5.520 5.657 -0.137 RESID 4 (F): C 175.137 175.137 175.228 -0.091 RESID 4 (F): CA 54.970 54.970 55.742 -0.772 RESID 4 (F): CB 41.073 41.073 42.164 -1.091 RESID 4 (F): H 8.530 8.530 8.957 -0.427 RESID 5 (V): N 120.916 120.916 121.519 -0.603 RESID 5 (V): HA 4.687 4.687 4.924 -0.237 RESID 5 (V): C 174.525 174.525 174.714 -0.189 RESID 5 (V): CA 60.407 60.407 61.176 -0.769 RESID 5 (V): CB 33.966 33.966 34.194 -0.228 RESID 5 (V): H 9.109 9.109 9.184 -0.075 RESID 6 (R): N 128.471 128.471 129.173 -0.702 RESID 6 (R): HA 4.951 4.951 5.367 -0.416 RESID 6 (R): C 176.473 176.473 176.055 0.418 RESID 6 (R): CA 54.545 54.545 54.553 -0.008 RESID 6 (R): CB 31.226 31.226 33.126 -1.900 RESID 6 (R): H 8.931 8.931 9.363 -0.432 RESID 7 (T): N 117.140 117.140 120.097 -2.957 RESID 7 (T): HA 4.648 4.648 4.500 0.148 RESID 7 (T): C 176.629 176.629 176.411 0.218 RESID 7 (T): CA 60.971 60.971 60.396 0.575 RESID 7 (T): CB 70.259 70.259 70.421 -0.162 RESID 7 (T): H 8.670 8.670 8.748 -0.078 RESID 8 (L): N 120.643 120.643 120.677 -0.034 RESID 8 (L): HA 4.118 4.118 4.344 -0.226 RESID 8 (L): C 178.830 178.830 177.353 1.477 RESID 8 (L): CA 57.619 57.619 56.737 0.882 RESID 8 (L): CB 41.881 41.881 41.690 0.191 RESID 8 (L): H 9.002 9.002 8.540 0.462 RESID 9 (T): N 105.578 105.578 109.320 -3.742 RESID 9 (T): HA 4.429 4.429 4.403 0.026 RESID 9 (T): C 175.393 175.393 175.558 -0.165 RESID 9 (T): CA 61.346 61.346 61.534 -0.188 RESID 9 (T): CB 69.219 69.219 69.320 -0.101 RESID 9 (T): H 7.500 7.500 7.696 -0.196 RESID 10 (G): N 109.475 109.475 110.472 -0.997 RESID 10 (G): C 173.877 173.877 174.558 -0.681 RESID 10 (G): CA 45.130 45.130 44.959 0.171 RESID 10 (G): H 7.781 7.781 7.410 0.371 RESID 11 (R): N 120.940 120.940 120.657 0.283 RESID 11 (R): HA 4.244 4.244 4.333 -0.089 RESID 11 (R): C 175.467 175.467 175.306 0.161 RESID 11 (R): CA 56.011 56.011 56.782 -0.771 RESID 11 (R): CB 30.820 30.820 30.913 -0.093 RESID 11 (R): H 7.098 7.098 7.729 -0.631 RESID 12 (T): N 120.414 120.414 119.770 0.644 RESID 12 (T): HA 5.051 5.051 5.100 -0.049 RESID 12 (T): C 174.290 174.290 174.094 0.196 RESID 12 (T): CA 62.090 62.090 62.082 0.008 RESID 12 (T): CB 70.059 70.059 69.919 0.139 RESID 12 (T): H 8.600 8.600 8.291 0.309 RESID 13 (I): N 125.441 125.441 128.472 -3.031 RESID 13 (I): HA 4.445 4.445 4.420 0.025 RESID 13 (I): C 174.782 174.782 175.057 -0.275 RESID 13 (I): CA 59.820 59.820 60.431 -0.611 RESID 13 (I): CB 40.712 40.712 39.970 0.742 RESID 13 (I): H 9.204 9.204 9.138 0.066 RESID 14 (T): N 120.088 120.088 124.055 -3.967 RESID 14 (T): HA 4.894 4.894 4.679 0.215 RESID 14 (T): C 173.625 173.625 173.643 -0.018 RESID 14 (T): CA 61.686 61.686 61.683 0.003 RESID 14 (T): CB 69.707 69.707 69.358 0.349 RESID 14 (T): H 8.568 8.568 8.544 0.024 RESID 15 (L): N 125.924 125.924 128.496 -2.572 RESID 15 (L): HA 4.528 4.528 4.635 -0.107 RESID 15 (L): C 174.050 174.050 175.298 -1.248 RESID 15 (L): CA 53.150 53.150 53.459 -0.309 RESID 15 (L): CB 46.445 46.445 44.832 1.613 RESID 15 (L): H 8.682 8.682 8.790 -0.108 RESID 16 (E): N 123.280 123.280 124.783 -1.503 RESID 16 (E): HA 4.722 4.722 4.607 0.115 RESID 16 (E): C 175.933 175.933 175.479 0.454 RESID 16 (E): CA 54.968 54.968 55.853 -0.885 RESID 16 (E): CB 29.344 29.344 30.486 -1.142 RESID 16 (E): H 8.091 8.091 8.581 -0.490 RESID 17 (V): N 118.847 118.847 120.499 -1.652 RESID 17 (V): HA 4.599 4.599 4.481 0.118 RESID 17 (V): C 174.040 174.040 173.853 0.187 RESID 17 (V): CA 58.568 58.568 59.450 -0.882 RESID 17 (V): CB 35.917 35.917 35.751 0.166 RESID 17 (V): H 8.834 8.834 8.681 0.153 RESID 18 (E): N 119.485 119.485 119.127 0.358 RESID 18 (E): C 176.152 176.152 175.115 1.037 RESID 18 (E): CA 52.757 52.757 52.916 -0.159 RESID 18 (E): CB 30.527 30.527 30.962 -0.435 RESID 18 (E): H 8.506 8.506 8.067 0.439 RESID 19 (P): HA 3.961 3.961 4.201 -0.240 RESID 19 (P): C 175.090 175.090 177.008 -1.918 RESID 19 (P): CA 65.194 65.194 65.600 -0.407 RESID 19 (P): CB 31.706 31.706 32.169 -0.463 RESID 20 (S): N 103.878 103.878 107.319 -3.441 RESID 20 (S): HA 4.224 4.224 4.314 -0.090 RESID 20 (S): C 174.223 174.223 173.853 0.370 RESID 20 (S): CA 57.265 57.265 57.431 -0.166 RESID 20 (S): CB 63.366 63.366 62.889 0.477 RESID 20 (S): H 6.925 6.925 8.217 -1.292 RESID 21 (D): N 123.859 123.859 123.437 0.422 RESID 21 (D): HA 4.525 4.525 4.699 -0.174 RESID 21 (D): C 175.982 175.982 175.618 0.364 RESID 21 (D): CA 55.545 55.545 54.145 1.400 RESID 21 (D): CB 40.785 40.785 42.550 -1.765 RESID 21 (D): H 7.887 7.887 7.810 0.077 RESID 22 (T): N 109.042 109.042 115.052 -6.010 RESID 22 (T): HA 4.673 4.673 4.452 0.221 RESID 22 (T): C 176.690 176.690 176.078 0.612 RESID 22 (T): CA 59.642 59.642 61.394 -1.752 RESID 22 (T): CB 71.029 71.029 70.344 0.685 RESID 22 (T): H 7.887 7.887 8.217 -0.330 RESID 23 (I): N 120.060 120.060 121.712 -1.652 RESID 23 (I): C 178.601 178.601 177.860 0.741 RESID 23 (I): CA 62.172 62.172 62.432 -0.260 RESID 23 (I): CB 34.572 34.572 36.199 -1.627 RESID 23 (I): H 8.405 8.405 8.859 -0.454 RESID 24 (E): HA 3.802 3.802 3.873 -0.071 RESID 24 (E): C 179.319 179.319 178.827 0.492 RESID 24 (E): CA 60.527 60.527 60.210 0.317 RESID 24 (E): CB 27.632 27.632 29.290 -1.658 RESID 25 (N): N 122.140 122.140 117.980 4.160 RESID 25 (N): HA 4.401 4.401 4.475 -0.074 RESID 25 (N): C 177.799 177.799 178.038 -0.239 RESID 25 (N): CA 56.158 56.158 55.897 0.261 RESID 25 (N): CB 38.476 38.476 38.160 0.317 RESID 25 (N): H 7.626 7.626 7.819 -0.193 RESID 26 (V): N 122.256 122.256 121.554 0.702 RESID 26 (V): HA 3.261 3.261 3.491 -0.230 RESID 26 (V): C 177.913 177.913 177.915 -0.002 RESID 26 (V): CA 67.519 67.519 67.012 0.507 RESID 26 (V): CB 30.781 30.781 31.607 -0.826 RESID 26 (V): H 7.850 7.850 7.659 0.191 RESID 27 (R): N 117.510 117.510 119.247 -1.737 RESID 27 (R): HA 4.307 4.307 4.171 0.136 RESID 27 (R): C 179.974 179.974 178.833 1.141 RESID 27 (R): CA 59.104 59.104 59.544 -0.440 RESID 27 (R): CB 31.290 31.290 30.009 1.281 RESID 27 (R): H 8.626 8.626 8.361 0.265 RESID 28 (A): N 122.219 122.219 122.291 -0.072 RESID 28 (A): HA 4.004 4.004 4.000 0.004 RESID 28 (A): C 179.830 179.830 179.469 0.361 RESID 28 (A): CA 55.187 55.187 55.191 -0.004 RESID 28 (A): CB 17.680 17.680 18.347 -0.667 RESID 28 (A): H 7.729 7.729 8.053 -0.324 RESID 29 (R): N 118.597 118.597 118.665 -0.068 RESID 29 (R): HA 4.073 4.073 4.182 -0.109 RESID 29 (R): C 179.777 179.777 179.233 0.544 RESID 29 (R): CA 58.730 58.730 59.194 -0.464 RESID 29 (R): CB 30.472 30.472 30.144 0.328 RESID 29 (R): H 7.724 7.724 8.085 -0.361 RESID 30 (I): N 120.180 120.180 120.666 -0.486 RESID 30 (I): HA 3.372 3.372 3.655 -0.283 RESID 30 (I): C 177.651 177.651 177.277 0.374 RESID 30 (I): CA 65.438 65.438 65.441 -0.003 RESID 30 (I): CB 36.969 36.969 37.742 -0.772 RESID 30 (I): H 8.083 8.083 8.041 0.042 RESID 31 (Q): N 122.801 122.801 120.638 2.163 RESID 31 (Q): HA 3.718 3.718 4.012 -0.294 RESID 31 (Q): C 178.407 178.407 178.717 -0.310 RESID 31 (Q): CA 59.638 59.638 59.020 0.618 RESID 31 (Q): CB 27.647 27.647 27.919 -0.272 RESID 31 (Q): H 8.402 8.402 8.220 0.182 RESID 32 (D): N 119.437 119.437 119.530 -0.093 RESID 32 (D): HA 4.224 4.224 4.417 -0.193 RESID 32 (D): C 177.293 177.293 177.855 -0.562 RESID 32 (D): CA 57.121 57.121 56.635 0.486 RESID 32 (D): CB 41.061 41.061 40.448 0.613 RESID 32 (D): H 7.927 7.927 8.014 -0.087 RESID 33 (R): N 115.830 115.830 118.170 -2.340 RESID 33 (R): HA 4.157 4.157 4.399 -0.242 RESID 33 (R): C 177.476 177.476 177.831 -0.355 RESID 33 (R): CA 57.189 57.189 57.415 -0.226 RESID 33 (R): CB 30.945 30.945 31.219 -0.274 RESID 33 (R): H 7.483 7.483 7.642 -0.159 RESID 34 (E): N 114.542 114.542 115.629 -1.087 RESID 34 (E): HA 4.338 4.338 4.469 -0.131 RESID 34 (E): C 177.414 177.414 177.395 0.019 RESID 34 (E): CA 55.521 55.521 56.371 -0.850 RESID 34 (E): CB 32.594 32.594 31.455 1.139 RESID 34 (E): H 8.494 8.494 8.345 0.149 RESID 35 (G): N 109.092 109.092 108.244 0.848 RESID 35 (G): C 173.805 173.805 174.067 -0.262 RESID 35 (G): CA 46.044 46.044 45.310 0.734 RESID 35 (G): H 8.185 8.185 8.073 0.112 RESID 36 (I): N 119.935 119.935 121.724 -1.789 RESID 36 (I): C 173.237 173.237 174.119 -0.882 RESID 36 (I): CA 57.537 57.537 57.904 -0.367 RESID 36 (I): CB 40.384 40.384 38.716 1.668 RESID 36 (I): H 6.068 6.068 7.599 -1.531 RESID 38 (P): HA 3.919 3.919 4.152 -0.233 RESID 38 (P): C 177.523 177.523 178.171 -0.648 RESID 38 (P): CA 65.763 65.763 65.533 0.230 RESID 38 (P): CB 32.570 32.570 31.773 0.797 RESID 39 (D): N 113.259 113.259 115.377 -2.118 RESID 39 (D): HA 4.268 4.268 4.478 -0.210 RESID 39 (D): C 176.487 176.487 177.124 -0.637 RESID 39 (D): CA 55.361 55.361 56.222 -0.862 RESID 39 (D): CB 39.701 39.701 39.835 -0.134 RESID 39 (D): H 8.301 8.301 8.849 -0.548 RESID 40 (Q): N 116.910 116.910 117.009 -0.099 RESID 40 (Q): HA 4.309 4.309 4.487 -0.178 RESID 40 (Q): C 175.138 175.138 175.116 0.022 RESID 40 (Q): CA 55.634 55.634 54.808 0.826 RESID 40 (Q): CB 30.061 30.061 29.422 0.639 RESID 40 (Q): H 7.750 7.750 8.019 -0.269 RESID 41 (Q): N 118.112 118.112 119.162 -1.050 RESID 41 (Q): HA 4.282 4.282 4.594 -0.312 RESID 41 (Q): C 175.382 175.382 174.779 0.603 RESID 41 (Q): CA 55.656 55.656 55.144 0.512 RESID 41 (Q): CB 31.208 31.208 30.848 0.360 RESID 41 (Q): H 7.353 7.353 7.532 -0.179 RESID 42 (R): N 123.915 123.915 125.896 -1.981 RESID 42 (R): HA 4.369 4.369 4.581 -0.212 RESID 42 (R): C 173.501 173.501 174.400 -0.899 RESID 42 (R): CA 54.678 54.678 54.480 0.198 RESID 42 (R): CB 31.434 31.434 32.472 -1.038 RESID 42 (R): H 8.710 8.710 8.574 0.136 RESID 43 (L): N 124.217 124.217 127.990 -3.773 RESID 43 (L): HA 5.170 5.170 5.154 0.016 RESID 43 (L): C 175.293 175.293 175.711 -0.418 RESID 43 (L): CA 52.916 52.916 53.800 -0.884 RESID 43 (L): CB 45.962 45.962 43.895 2.067 RESID 43 (L): H 8.565 8.565 8.852 -0.287 RESID 44 (I): N 122.043 122.043 122.246 -0.203 RESID 44 (I): HA 4.802 4.802 5.072 -0.270 RESID 44 (I): C 175.437 175.437 174.413 1.024 RESID 44 (I): CA 58.829 58.829 60.024 -1.195 RESID 44 (I): CB 40.949 40.949 41.164 -0.215 RESID 44 (I): H 9.029 9.029 9.132 -0.103 RESID 45 (F): N 124.468 124.468 127.099 -2.631 RESID 45 (F): HA 5.042 5.042 5.019 0.023 RESID 45 (F): C 174.454 174.454 174.633 -0.179 RESID 45 (F): CA 56.217 56.217 57.307 -1.090 RESID 45 (F): CB 43.314 43.314 42.887 0.427 RESID 45 (F): H 8.749 8.749 9.044 -0.295 RESID 46 (A): N 133.393 133.393 129.437 3.956 RESID 46 (A): HA 3.557 3.557 3.732 -0.175 RESID 46 (A): C 177.125 177.125 177.010 0.115 RESID 46 (A): CA 52.449 52.449 52.827 -0.378 RESID 46 (A): CB 16.302 16.302 17.035 -0.733 RESID 46 (A): H 8.969 8.969 8.585 0.384 RESID 47 (G): N 102.291 102.291 103.458 -1.167 RESID 47 (G): C 173.527 173.527 174.527 -1.000 RESID 47 (G): CA 45.289 45.289 45.083 0.206 RESID 47 (G): H 7.904 7.904 8.437 -0.533 RESID 48 (R): N 121.697 121.697 121.025 0.672 RESID 48 (R): HA 4.483 4.483 4.574 -0.091 RESID 48 (R): C 174.250 174.250 175.068 -0.818 RESID 48 (R): CA 54.536 54.536 54.842 -0.306 RESID 48 (R): CB 32.334 32.334 31.961 0.373 RESID 48 (R): H 7.942 7.942 7.840 0.102 RESID 49 (Q): N 123.423 123.423 124.181 -0.758 RESID 49 (Q): HA 4.433 4.433 4.560 -0.127 RESID 49 (Q): C 175.217 175.217 174.601 0.616 RESID 49 (Q): CA 55.824 55.824 56.080 -0.256 RESID 49 (Q): CB 29.378 29.378 29.572 -0.194 RESID 49 (Q): H 8.588 8.588 8.679 -0.091 RESID 50 (L): N 124.828 124.828 128.038 -3.210 RESID 50 (L): HA 3.896 3.896 3.842 0.054 RESID 50 (L): C 176.680 176.680 175.723 0.957 RESID 50 (L): CA 54.287 54.287 53.668 0.619 RESID 50 (L): CB 41.317 41.317 41.469 -0.152 RESID 50 (L): H 8.444 8.444 8.863 -0.419 RESID 51 (E): N 123.313 123.313 124.849 -1.536 RESID 51 (E): HA 4.452 4.452 4.535 -0.083 RESID 51 (E): C 174.438 174.438 177.387 -2.949 RESID 51 (E): CA 54.942 54.942 55.206 -0.264 RESID 51 (E): CB 32.217 32.217 31.620 0.597 RESID 51 (E): H 8.250 8.250 8.522 -0.272 RESID 52 (D): N 119.305 119.305 123.602 -4.297 RESID 52 (D): C 177.576 177.576 177.302 0.274 RESID 52 (D): CA 55.439 55.439 56.497 -1.058 RESID 52 (D): CB 40.374 40.374 40.410 -0.036 RESID 52 (D): H 8.285 8.285 8.785 -0.500 RESID 53 (G): C 174.245 174.245 174.332 -0.087 RESID 53 (G): CA 44.983 44.983 44.812 0.171 RESID 54 (R): N 118.866 118.866 120.370 -1.504 RESID 54 (R): HA 4.662 4.662 4.939 -0.277 RESID 54 (R): C 175.360 175.360 175.352 0.008 RESID 54 (R): CA 53.905 53.905 54.196 -0.291 RESID 54 (R): CB 33.560 33.560 33.479 0.081 RESID 54 (R): H 7.236 7.236 7.646 -0.410 RESID 55 (T): N 109.932 109.932 111.636 -1.704 RESID 55 (T): HA 5.082 5.082 4.809 0.273 RESID 55 (T): C 176.366 176.366 175.912 0.454 RESID 55 (T): CA 59.655 59.655 59.859 -0.205 RESID 55 (T): CB 72.290 72.290 71.090 1.200 RESID 55 (T): H 8.876 8.876 9.186 -0.310 RESID 56 (L): N 118.277 118.277 120.716 -2.439 RESID 56 (L): HA 3.910 3.910 4.026 -0.116 RESID 56 (L): C 180.572 180.572 178.859 1.713 RESID 56 (L): CA 58.753 58.753 58.243 0.510 RESID 56 (L): CB 40.221 40.221 41.514 -1.293 RESID 56 (L): H 8.077 8.077 8.511 -0.434 RESID 57 (S): N 113.377 113.377 114.686 -1.309 RESID 57 (S): HA 4.103 4.103 4.209 -0.106 RESID 57 (S): C 178.080 178.080 177.056 1.024 RESID 57 (S): CA 61.041 61.041 61.191 -0.149 RESID 57 (S): CB 62.472 62.472 62.411 0.061 RESID 57 (S): H 8.339 8.339 8.452 -0.113 RESID 58 (D): N 124.332 124.332 122.840 1.492 RESID 58 (D): HA 4.167 4.167 4.348 -0.181 RESID 58 (D): C 177.173 177.173 176.749 0.424 RESID 58 (D): CA 57.445 57.445 56.445 1.000 RESID 58 (D): CB 40.287 40.287 40.323 -0.036 RESID 58 (D): H 7.789 7.789 7.893 -0.104 RESID 59 (Y): N 115.807 115.807 115.064 0.743 RESID 59 (Y): HA 4.455 4.455 4.578 -0.123 RESID 59 (Y): C 174.445 174.445 174.834 -0.389 RESID 59 (Y): CA 58.351 58.351 57.538 0.813 RESID 59 (Y): CB 39.887 39.887 38.585 1.302 RESID 59 (Y): H 7.183 7.183 7.391 -0.208 RESID 60 (N): N 115.490 115.490 117.392 -1.902 RESID 60 (N): HA 4.216 4.216 4.370 -0.154 RESID 60 (N): C 173.986 173.986 174.398 -0.412 RESID 60 (N): CA 54.193 54.193 54.023 0.171 RESID 60 (N): CB 37.215 37.215 37.256 -0.041 RESID 60 (N): H 8.041 8.041 7.780 0.261 RESID 61 (I): N 118.811 118.811 119.747 -0.936 RESID 61 (I): HA 3.159 3.159 3.698 -0.539 RESID 61 (I): C 174.202 174.202 175.738 -1.536 RESID 61 (I): CA 62.449 62.449 60.459 1.990 RESID 61 (I): CB 36.592 36.592 36.483 0.109 RESID 61 (I): H 7.016 7.016 8.273 -1.257 RESID 62 (Q): N 124.972 124.972 125.472 -0.500 RESID 62 (Q): HA 4.381 4.381 4.690 -0.309 RESID 62 (Q): C 175.245 175.245 175.052 0.193 RESID 62 (Q): CA 53.510 53.510 53.231 0.279 RESID 62 (Q): CB 31.806 31.806 31.813 -0.007 RESID 62 (Q): H 7.486 7.486 8.455 -0.969 RESID 63 (R): N 120.380 120.380 120.203 0.177 RESID 63 (R): HA 3.827 3.827 4.259 -0.432 RESID 63 (R): C 175.804 175.804 176.848 -1.044 RESID 63 (R): CA 57.696 57.696 57.500 0.196 RESID 63 (R): CB 30.032 30.032 30.364 -0.332 RESID 63 (R): H 8.331 8.331 8.517 -0.186 RESID 64 (E): N 115.308 115.308 120.400 -5.092 RESID 64 (E): HA 3.177 3.177 4.220 -1.043 RESID 64 (E): C 175.039 175.039 175.766 -0.727 RESID 64 (E): CA 58.743 58.743 57.686 1.057 RESID 64 (E): CB 25.967 25.967 27.921 -1.954 RESID 64 (E): H 9.208 9.208 8.989 0.219 RESID 65 (S): N 115.356 115.356 114.816 0.540 RESID 65 (S): HA 4.481 4.481 4.677 -0.196 RESID 65 (S): C 171.932 171.932 174.347 -2.415 RESID 65 (S): CA 61.046 61.046 59.160 1.886 RESID 65 (S): CB 64.853 64.853 64.527 0.326 RESID 65 (S): H 7.687 7.687 7.699 -0.012 RESID 66 (T): N 117.478 117.478 121.798 -4.320 RESID 66 (T): HA 5.113 5.113 4.766 0.347 RESID 66 (T): C 173.387 173.387 174.100 -0.713 RESID 66 (T): CA 62.424 62.424 62.514 -0.090 RESID 66 (T): CB 70.200 70.200 68.965 1.235 RESID 66 (T): H 8.593 8.593 8.827 -0.234 RESID 67 (L): N 127.755 127.755 128.923 -1.168 RESID 67 (L): HA 4.932 4.932 4.689 0.243 RESID 67 (L): C 175.084 175.084 175.553 -0.469 RESID 67 (L): CA 53.671 53.671 54.407 -0.736 RESID 67 (L): CB 44.098 44.098 43.687 0.411 RESID 67 (L): H 9.288 9.288 9.229 0.059 RESID 68 (H): N 119.986 119.986 123.150 -3.164 RESID 68 (H): HA 4.915 4.915 4.939 -0.024 RESID 68 (H): C 174.005 174.005 173.567 0.438 RESID 68 (H): CA 56.008 56.008 54.651 1.357 RESID 68 (H): CB 32.658 32.658 32.119 0.539 RESID 68 (H): H 9.097 9.097 9.178 -0.081 RESID 69 (L): N 123.932 123.932 129.368 -5.436 RESID 69 (L): HA 5.033 5.033 4.992 0.041 RESID 69 (L): C 175.250 175.250 174.820 0.430 RESID 69 (L): CA 53.927 53.927 53.458 0.469 RESID 69 (L): CB 43.657 43.657 44.219 -0.562 RESID 69 (L): H 8.031 8.031 8.443 -0.412 RESID 70 (V): N 123.453 123.453 128.180 -4.727 RESID 70 (V): HA 4.307 4.307 4.256 0.051 RESID 70 (V): C 174.236 174.236 174.169 0.067 RESID 70 (V): CA 60.034 60.034 60.963 -0.929 RESID 70 (V): CB 35.108 35.108 35.124 -0.016 RESID 70 (V): H 8.940 8.940 8.936 0.004 RESID 71 (L): N 123.241 123.241 128.367 -5.126 RESID 71 (L): HA 4.601 4.601 4.694 -0.094 RESID 71 (L): C 177.607 177.607 176.414 1.193 RESID 71 (L): CA 54.763 54.763 54.717 0.046 RESID 71 (L): CB 42.471 42.471 42.800 -0.329 RESID 71 (L): H 8.155 8.155 8.570 -0.415 RESID 72 (R): N 123.839 123.839 127.184 -3.345 RESID 72 (R): HA 4.076 4.076 4.551 -0.475 RESID 72 (R): C 175.163 175.163 175.850 -0.687 RESID 72 (R): CA 55.909 55.909 55.922 -0.013 RESID 72 (R): CB 31.149 31.149 31.090 0.059 RESID 72 (R): H 8.365 8.365 8.605 -0.240 RESID 73 (L): N 124.497 124.497 125.268 -0.771 RESID 73 (L): HA 4.249 4.249 4.700 -0.451 RESID 73 (L): C 177.192 177.192 177.478 -0.286 RESID 73 (L): CA 54.640 54.640 54.868 -0.228 RESID 73 (L): CB 42.352 42.352 42.288 0.064 RESID 73 (L): H 8.219 8.219 8.670 -0.451 RESID 74 (R): N 122.174 122.174 120.572 1.602 RESID 74 (R): HA 4.134 4.134 4.378 -0.244 RESID 74 (R): C 176.717 176.717 176.805 -0.088 RESID 74 (R): CA 56.554 56.554 56.070 0.484 RESID 74 (R): CB 30.421 30.421 30.194 0.227 RESID 74 (R): H 8.334 8.334 8.127 0.207 RESID 75 (G): N 111.081 111.081 107.876 3.205 RESID 75 (G): C 173.443 173.443 175.239 -1.796 RESID 75 (G): CA 45.126 45.126 44.660 0.466 RESID 75 (G): H 8.367 8.367 8.298 0.069 N HA C CA CB H RESID 3 (I): 0.573 -0.465 -1.201 -0.094 0.156 -0.492 RESID 4 (F): -1.279 -0.137 -0.091 -0.772 -1.091 -0.427 RESID 5 (V): -0.603 -0.237 -0.189 -0.769 -0.228 -0.075 RESID 6 (R): -0.702 -0.416 0.418 -0.008 -1.900 -0.432 RESID 7 (T): -2.957 0.148 0.218 0.575 -0.162 -0.078 RESID 8 (L): -0.034 -0.226 1.477 0.882 0.191 0.462 RESID 9 (T): -3.742 0.026 -0.165 -0.188 -0.101 -0.196 RESID 10 (G): -0.997 ----- -0.681 0.171 ----- 0.371 RESID 11 (R): 0.283 -0.089 0.161 -0.771 -0.093 -0.631 RESID 12 (T): 0.644 -0.049 0.196 0.008 0.139 0.309 RESID 13 (I): -3.031 0.025 -0.275 -0.611 0.742 0.066 RESID 14 (T): -3.967 0.215 -0.018 0.003 0.349 0.024 RESID 15 (L): -2.572 -0.107 -1.248 -0.309 1.613 -0.108 RESID 16 (E): -1.503 0.115 0.454 -0.885 -1.142 -0.490 RESID 17 (V): -1.652 0.118 0.187 -0.882 0.166 0.153 RESID 18 (E): 0.358 ----- 1.037 -0.159 -0.435 0.439 RESID 19 (P): ----- -0.240 -1.918 -0.407 -0.463 ----- RESID 20 (S): -3.441 -0.090 0.370 -0.166 0.477 -1.292 RESID 21 (D): 0.422 -0.174 0.364 1.400 -1.765 0.077 RESID 22 (T): -6.010 0.221 0.612 -1.752 0.685 -0.330 RESID 23 (I): -1.652 ----- 0.741 -0.260 -1.627 -0.454 RESID 24 (E): ----- -0.071 0.492 0.317 -1.658 ----- RESID 25 (N): 4.160 -0.074 -0.239 0.261 0.317 -0.193 RESID 26 (V): 0.702 -0.230 -0.002 0.507 -0.826 0.191 RESID 27 (R): -1.737 0.136 1.141 -0.440 1.281 0.265 RESID 28 (A): -0.072 0.004 0.361 -0.004 -0.667 -0.324 RESID 29 (R): -0.068 -0.109 0.544 -0.464 0.328 -0.361 RESID 30 (I): -0.486 -0.283 0.374 -0.003 -0.772 0.042 RESID 31 (Q): 2.163 -0.294 -0.310 0.618 -0.272 0.182 RESID 32 (D): -0.093 -0.193 -0.562 0.486 0.613 -0.087 RESID 33 (R): -2.340 -0.242 -0.355 -0.226 -0.274 -0.159 RESID 34 (E): -1.087 -0.131 0.019 -0.850 1.139 0.149 RESID 35 (G): 0.848 ----- -0.262 0.734 ----- 0.112 RESID 36 (I): -1.789 ----- -0.882 -0.367 1.668 -1.531 RESID 38 (P): ----- -0.233 -0.648 0.230 0.797 ----- RESID 39 (D): -2.118 -0.210 -0.637 -0.862 -0.134 -0.548 RESID 40 (Q): -0.099 -0.178 0.022 0.826 0.639 -0.269 RESID 41 (Q): -1.050 -0.312 0.603 0.512 0.360 -0.179 RESID 42 (R): -1.981 -0.212 -0.899 0.198 -1.038 0.136 RESID 43 (L): -3.773 0.016 -0.418 -0.884 2.067 -0.287 RESID 44 (I): -0.203 -0.270 1.024 -1.195 -0.215 -0.103 RESID 45 (F): -2.631 0.023 -0.179 -1.090 0.427 -0.295 RESID 46 (A): 3.956 -0.175 0.115 -0.378 -0.733 0.384 RESID 47 (G): -1.167 ----- -1.000 0.206 ----- -0.533 RESID 48 (R): 0.672 -0.091 -0.818 -0.306 0.373 0.102 RESID 49 (Q): -0.758 -0.127 0.616 -0.256 -0.194 -0.091 RESID 50 (L): -3.210 0.054 0.957 0.619 -0.152 -0.419 RESID 51 (E): -1.536 -0.083 -2.949 -0.264 0.597 -0.272 RESID 52 (D): -4.297 ----- 0.274 -1.058 -0.036 -0.500 RESID 53 (G): ----- ----- -0.087 0.171 ----- ----- RESID 54 (R): -1.504 -0.277 0.008 -0.291 0.081 -0.410 RESID 55 (T): -1.704 0.273 0.454 -0.205 1.200 -0.310 RESID 56 (L): -2.439 -0.116 1.713 0.510 -1.293 -0.434 RESID 57 (S): -1.309 -0.106 1.024 -0.149 0.061 -0.113 RESID 58 (D): 1.492 -0.181 0.424 1.000 -0.036 -0.104 RESID 59 (Y): 0.743 -0.123 -0.389 0.813 1.302 -0.208 RESID 60 (N): -1.902 -0.154 -0.412 0.171 -0.041 0.261 RESID 61 (I): -0.936 -0.539 -1.536 1.990 0.109 -1.257 RESID 62 (Q): -0.500 -0.309 0.193 0.279 -0.007 -0.969 RESID 63 (R): 0.177 -0.432 -1.044 0.196 -0.332 -0.186 RESID 64 (E): -5.092 -1.043 -0.727 1.057 -1.954 0.219 RESID 65 (S): 0.540 -0.196 -2.415 1.886 0.326 -0.012 RESID 66 (T): -4.320 0.347 -0.713 -0.090 1.235 -0.234 RESID 67 (L): -1.168 0.243 -0.469 -0.736 0.411 0.059 RESID 68 (H): -3.164 -0.024 0.438 1.357 0.539 -0.081 RESID 69 (L): -5.436 0.041 0.430 0.469 -0.562 -0.412 RESID 70 (V): -4.727 0.051 0.067 -0.929 -0.016 0.004 RESID 71 (L): -5.126 -0.094 1.193 0.046 -0.329 -0.415 RESID 72 (R): -3.345 -0.475 -0.687 -0.013 0.059 -0.240 RESID 73 (L): -0.771 -0.451 -0.286 -0.228 0.064 -0.451 RESID 74 (R): 1.602 -0.244 -0.088 0.484 0.227 0.207 RESID 75 (G): 3.205 ----- -1.796 0.466 ----- 0.069 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 69 Average Difference: 1.255 +/- 2.110 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 74 Average Difference: 0.096 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 73 Average Difference: 0.100 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.709 ppm Count: 73 Average Difference: -0.019 +/- 0.714 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 68 Average Difference: 0.032 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 69 Average Difference: 0.179 +/- 0.387 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 127.946 -4.311 RESID 2 (Q): HA 4.945 4.945 4.972 -0.027 RESID 2 (Q): C 175.532 175.532 174.719 0.813 RESID 2 (Q): CA 55.409 55.409 55.505 -0.096 RESID 2 (Q): CB 30.178 30.178 30.029 0.149 RESID 2 (Q): H 8.758 8.758 8.580 0.178 RESID 3 (I): N 115.778 115.778 119.712 -3.934 RESID 3 (I): HA 4.063 4.063 4.669 -0.606 RESID 3 (I): C 172.370 172.370 173.688 -1.318 RESID 3 (I): CA 59.419 59.419 58.968 0.451 RESID 3 (I): CB 41.887 41.887 41.383 0.504 RESID 3 (I): H 8.332 8.332 8.694 -0.362 RESID 4 (F): N 118.678 118.678 121.420 -2.742 RESID 4 (F): HA 5.520 5.520 5.016 0.504 RESID 4 (F): C 175.137 175.137 174.796 0.341 RESID 4 (F): CA 54.970 54.970 56.315 -1.345 RESID 4 (F): CB 41.073 41.073 40.806 0.268 RESID 4 (F): H 8.530 8.530 8.720 -0.190 RESID 5 (V): N 120.916 120.916 124.737 -3.821 RESID 5 (V): HA 4.687 4.687 4.359 0.328 RESID 5 (V): C 174.525 174.525 175.014 -0.489 RESID 5 (V): CA 60.407 60.407 61.895 -1.488 RESID 5 (V): CB 33.966 33.966 32.414 1.552 RESID 5 (V): H 9.109 9.109 9.176 -0.067 RESID 6 (R): N 128.471 128.471 129.616 -1.145 RESID 6 (R): HA 4.951 4.951 5.056 -0.105 RESID 6 (R): C 176.473 176.473 176.168 0.305 RESID 6 (R): CA 54.545 54.545 54.603 -0.058 RESID 6 (R): CB 31.226 31.226 31.458 -0.232 RESID 6 (R): H 8.931 8.931 9.210 -0.279 RESID 7 (T): N 117.140 117.140 120.594 -3.454 RESID 7 (T): HA 4.648 4.648 4.392 0.256 RESID 7 (T): C 176.629 176.629 176.354 0.275 RESID 7 (T): CA 60.971 60.971 61.099 -0.128 RESID 7 (T): CB 70.259 70.259 70.051 0.208 RESID 7 (T): H 8.670 8.670 8.821 -0.151 RESID 8 (L): N 120.643 120.643 120.975 -0.332 RESID 8 (L): HA 4.118 4.118 4.209 -0.091 RESID 8 (L): C 178.830 178.830 177.152 1.678 RESID 8 (L): CA 57.619 57.619 57.466 0.153 RESID 8 (L): CB 41.881 41.881 42.054 -0.173 RESID 8 (L): H 9.002 9.002 8.549 0.453 RESID 9 (T): N 105.578 105.578 107.078 -1.500 RESID 9 (T): HA 4.429 4.429 4.279 0.150 RESID 9 (T): C 175.393 175.393 175.406 -0.013 RESID 9 (T): CA 61.346 61.346 62.203 -0.857 RESID 9 (T): CB 69.219 69.219 68.868 0.351 RESID 9 (T): H 7.500 7.500 7.563 -0.063 RESID 10 (G): N 109.475 109.475 110.246 -0.771 RESID 10 (G): C 173.877 173.877 174.101 -0.224 RESID 10 (G): CA 45.130 45.130 44.786 0.344 RESID 10 (G): H 7.781 7.781 7.751 0.030 RESID 11 (R): N 120.940 120.940 121.686 -0.746 RESID 11 (R): HA 4.244 4.244 4.305 -0.061 RESID 11 (R): C 175.467 175.467 175.470 -0.003 RESID 11 (R): CA 56.011 56.011 56.665 -0.654 RESID 11 (R): CB 30.820 30.820 31.413 -0.593 RESID 11 (R): H 7.098 7.098 7.780 -0.682 RESID 12 (T): N 120.414 120.414 122.154 -1.740 RESID 12 (T): HA 5.051 5.051 4.799 0.252 RESID 12 (T): C 174.290 174.290 174.107 0.183 RESID 12 (T): CA 62.090 62.090 62.434 -0.344 RESID 12 (T): CB 70.059 70.059 69.159 0.900 RESID 12 (T): H 8.600 8.600 8.407 0.193 RESID 13 (I): N 125.441 125.441 130.652 -5.211 RESID 13 (I): HA 4.445 4.445 4.309 0.136 RESID 13 (I): C 174.782 174.782 175.256 -0.474 RESID 13 (I): CA 59.820 59.820 60.398 -0.578 RESID 13 (I): CB 40.712 40.712 38.915 1.797 RESID 13 (I): H 9.204 9.204 8.995 0.209 RESID 14 (T): N 120.088 120.088 124.793 -4.705 RESID 14 (T): HA 4.894 4.894 4.719 0.175 RESID 14 (T): C 173.625 173.625 173.787 -0.162 RESID 14 (T): CA 61.686 61.686 62.414 -0.728 RESID 14 (T): CB 69.707 69.707 68.996 0.711 RESID 14 (T): H 8.568 8.568 8.564 0.004 RESID 15 (L): N 125.924 125.924 126.875 -0.951 RESID 15 (L): HA 4.528 4.528 4.685 -0.157 RESID 15 (L): C 174.050 174.050 175.234 -1.184 RESID 15 (L): CA 53.150 53.150 53.468 -0.318 RESID 15 (L): CB 46.445 46.445 45.536 0.909 RESID 15 (L): H 8.682 8.682 8.740 -0.058 RESID 16 (E): N 123.280 123.280 124.389 -1.109 RESID 16 (E): HA 4.722 4.722 4.593 0.129 RESID 16 (E): C 175.933 175.933 175.467 0.466 RESID 16 (E): CA 54.968 54.968 55.619 -0.651 RESID 16 (E): CB 29.344 29.344 30.054 -0.710 RESID 16 (E): H 8.091 8.091 8.555 -0.464 RESID 17 (V): N 118.847 118.847 120.471 -1.624 RESID 17 (V): HA 4.599 4.599 4.835 -0.236 RESID 17 (V): C 174.040 174.040 174.630 -0.590 RESID 17 (V): CA 58.568 58.568 59.408 -0.840 RESID 17 (V): CB 35.917 35.917 35.964 -0.047 RESID 17 (V): H 8.834 8.834 8.903 -0.069 RESID 18 (E): N 119.485 119.485 118.915 0.570 RESID 18 (E): C 176.152 176.152 174.833 1.319 RESID 18 (E): CA 52.757 52.757 52.889 -0.132 RESID 18 (E): CB 30.527 30.527 31.389 -0.862 RESID 18 (E): H 8.506 8.506 8.779 -0.273 RESID 19 (P): HA 3.961 3.961 4.214 -0.253 RESID 19 (P): C 175.090 175.090 176.950 -1.860 RESID 19 (P): CA 65.194 65.194 65.465 -0.271 RESID 19 (P): CB 31.706 31.706 32.074 -0.368 RESID 20 (S): N 103.878 103.878 107.674 -3.796 RESID 20 (S): HA 4.224 4.224 4.344 -0.120 RESID 20 (S): C 174.223 174.223 173.578 0.645 RESID 20 (S): CA 57.265 57.265 58.005 -0.740 RESID 20 (S): CB 63.366 63.366 62.756 0.610 RESID 20 (S): H 6.925 6.925 8.334 -1.409 RESID 21 (D): N 123.859 123.859 124.724 -0.865 RESID 21 (D): HA 4.525 4.525 4.752 -0.227 RESID 21 (D): C 175.982 175.982 175.949 0.033 RESID 21 (D): CA 55.545 55.545 54.746 0.799 RESID 21 (D): CB 40.785 40.785 41.675 -0.890 RESID 21 (D): H 7.887 7.887 7.846 0.041 RESID 22 (T): N 109.042 109.042 113.674 -4.632 RESID 22 (T): HA 4.673 4.673 4.657 0.016 RESID 22 (T): C 176.690 176.690 176.242 0.448 RESID 22 (T): CA 59.642 59.642 61.819 -2.177 RESID 22 (T): CB 71.029 71.029 70.552 0.477 RESID 22 (T): H 7.887 7.887 8.398 -0.511 RESID 23 (I): N 120.060 120.060 122.346 -2.286 RESID 23 (I): C 178.601 178.601 177.957 0.644 RESID 23 (I): CA 62.172 62.172 62.603 -0.431 RESID 23 (I): CB 34.572 34.572 36.295 -1.723 RESID 23 (I): H 8.405 8.405 8.646 -0.241 RESID 24 (E): HA 3.802 3.802 3.995 -0.193 RESID 24 (E): C 179.319 179.319 178.670 0.649 RESID 24 (E): CA 60.527 60.527 60.006 0.521 RESID 24 (E): CB 27.632 27.632 29.425 -1.793 RESID 25 (N): N 122.140 122.140 118.228 3.912 RESID 25 (N): HA 4.401 4.401 4.480 -0.079 RESID 25 (N): C 177.799 177.799 178.092 -0.293 RESID 25 (N): CA 56.158 56.158 55.903 0.255 RESID 25 (N): CB 38.476 38.476 38.049 0.427 RESID 25 (N): H 7.626 7.626 7.890 -0.264 RESID 26 (V): N 122.256 122.256 120.450 1.806 RESID 26 (V): HA 3.261 3.261 3.626 -0.365 RESID 26 (V): C 177.913 177.913 177.772 0.141 RESID 26 (V): CA 67.519 67.519 66.425 1.094 RESID 26 (V): CB 30.781 30.781 31.114 -0.333 RESID 26 (V): H 7.850 7.850 8.155 -0.305 RESID 27 (R): N 117.510 117.510 119.238 -1.728 RESID 27 (R): HA 4.307 4.307 4.149 0.158 RESID 27 (R): C 179.974 179.974 178.847 1.127 RESID 27 (R): CA 59.104 59.104 59.567 -0.463 RESID 27 (R): CB 31.290 31.290 29.913 1.377 RESID 27 (R): H 8.626 8.626 8.453 0.173 RESID 28 (A): N 122.219 122.219 123.075 -0.856 RESID 28 (A): HA 4.004 4.004 4.134 -0.130 RESID 28 (A): C 179.830 179.830 179.595 0.235 RESID 28 (A): CA 55.187 55.187 54.916 0.271 RESID 28 (A): CB 17.680 17.680 18.381 -0.702 RESID 28 (A): H 7.729 7.729 8.191 -0.462 RESID 29 (R): N 118.597 118.597 118.544 0.053 RESID 29 (R): HA 4.073 4.073 4.198 -0.125 RESID 29 (R): C 179.777 179.777 179.242 0.535 RESID 29 (R): CA 58.730 58.730 59.096 -0.366 RESID 29 (R): CB 30.472 30.472 30.148 0.324 RESID 29 (R): H 7.724 7.724 7.900 -0.176 RESID 30 (I): N 120.180 120.180 120.549 -0.369 RESID 30 (I): HA 3.372 3.372 3.638 -0.266 RESID 30 (I): C 177.651 177.651 177.480 0.171 RESID 30 (I): CA 65.438 65.438 65.051 0.387 RESID 30 (I): CB 36.969 36.969 37.758 -0.789 RESID 30 (I): H 8.083 8.083 8.110 -0.027 RESID 31 (Q): N 122.801 122.801 120.365 2.436 RESID 31 (Q): HA 3.718 3.718 3.925 -0.207 RESID 31 (Q): C 178.407 178.407 178.331 0.076 RESID 31 (Q): CA 59.638 59.638 59.335 0.303 RESID 31 (Q): CB 27.647 27.647 28.441 -0.794 RESID 31 (Q): H 8.402 8.402 8.294 0.108 RESID 32 (D): N 119.437 119.437 117.844 1.593 RESID 32 (D): HA 4.224 4.224 4.405 -0.181 RESID 32 (D): C 177.293 177.293 177.853 -0.560 RESID 32 (D): CA 57.121 57.121 56.621 0.500 RESID 32 (D): CB 41.061 41.061 40.472 0.589 RESID 32 (D): H 7.927 7.927 8.179 -0.252 RESID 33 (R): N 115.830 115.830 117.819 -1.989 RESID 33 (R): HA 4.157 4.157 4.492 -0.335 RESID 33 (R): C 177.476 177.476 178.273 -0.797 RESID 33 (R): CA 57.189 57.189 56.898 0.291 RESID 33 (R): CB 30.945 30.945 31.110 -0.165 RESID 33 (R): H 7.483 7.483 7.798 -0.315 RESID 34 (E): N 114.542 114.542 118.947 -4.405 RESID 34 (E): HA 4.338 4.338 4.287 0.051 RESID 34 (E): C 177.414 177.414 177.226 0.188 RESID 34 (E): CA 55.521 55.521 56.802 -1.281 RESID 34 (E): CB 32.594 32.594 30.660 1.934 RESID 34 (E): H 8.494 8.494 8.436 0.058 RESID 35 (G): N 109.092 109.092 106.886 2.206 RESID 35 (G): C 173.805 173.805 174.045 -0.240 RESID 35 (G): CA 46.044 46.044 45.019 1.025 RESID 35 (G): H 8.185 8.185 7.875 0.310 RESID 36 (I): N 119.935 119.935 121.107 -1.172 RESID 36 (I): C 173.237 173.237 173.907 -0.670 RESID 36 (I): CA 57.537 57.537 56.612 0.925 RESID 36 (I): CB 40.384 40.384 37.928 2.456 RESID 36 (I): H 6.068 6.068 7.711 -1.643 RESID 38 (P): HA 3.919 3.919 4.155 -0.236 RESID 38 (P): C 177.523 177.523 177.426 0.097 RESID 38 (P): CA 65.763 65.763 65.412 0.351 RESID 38 (P): CB 32.570 32.570 31.840 0.730 RESID 39 (D): N 113.259 113.259 114.396 -1.137 RESID 39 (D): HA 4.268 4.268 4.458 -0.190 RESID 39 (D): C 176.487 176.487 177.963 -1.476 RESID 39 (D): CA 55.361 55.361 56.568 -1.207 RESID 39 (D): CB 39.701 39.701 40.150 -0.449 RESID 39 (D): H 8.301 8.301 8.742 -0.441 RESID 40 (Q): N 116.910 116.910 117.548 -0.638 RESID 40 (Q): HA 4.309 4.309 4.344 -0.035 RESID 40 (Q): C 175.138 175.138 176.209 -1.071 RESID 40 (Q): CA 55.634 55.634 56.001 -0.367 RESID 40 (Q): CB 30.061 30.061 30.016 0.045 RESID 40 (Q): H 7.750 7.750 7.984 -0.234 RESID 41 (Q): N 118.112 118.112 119.466 -1.354 RESID 41 (Q): HA 4.282 4.282 4.291 -0.009 RESID 41 (Q): C 175.382 175.382 175.304 0.078 RESID 41 (Q): CA 55.656 55.656 56.514 -0.858 RESID 41 (Q): CB 31.208 31.208 30.147 1.061 RESID 41 (Q): H 7.353 7.353 7.570 -0.217 RESID 42 (R): N 123.915 123.915 124.214 -0.299 RESID 42 (R): HA 4.369 4.369 4.652 -0.283 RESID 42 (R): C 173.501 173.501 173.679 -0.178 RESID 42 (R): CA 54.678 54.678 54.882 -0.204 RESID 42 (R): CB 31.434 31.434 32.313 -0.879 RESID 42 (R): H 8.710 8.710 8.601 0.109 RESID 43 (L): N 124.217 124.217 128.274 -4.057 RESID 43 (L): HA 5.170 5.170 5.179 -0.009 RESID 43 (L): C 175.293 175.293 175.147 0.146 RESID 43 (L): CA 52.916 52.916 53.796 -0.880 RESID 43 (L): CB 45.962 45.962 44.998 0.964 RESID 43 (L): H 8.565 8.565 8.643 -0.078 RESID 44 (I): N 122.043 122.043 119.518 2.525 RESID 44 (I): HA 4.802 4.802 5.065 -0.263 RESID 44 (I): C 175.437 175.437 173.424 2.013 RESID 44 (I): CA 58.829 58.829 58.784 0.045 RESID 44 (I): CB 40.949 40.949 42.294 -1.345 RESID 44 (I): H 9.029 9.029 9.194 -0.165 RESID 45 (F): N 124.468 124.468 123.785 0.683 RESID 45 (F): HA 5.042 5.042 5.103 -0.061 RESID 45 (F): C 174.454 174.454 175.227 -0.773 RESID 45 (F): CA 56.217 56.217 56.355 -0.138 RESID 45 (F): CB 43.314 43.314 41.731 1.583 RESID 45 (F): H 8.749 8.749 8.863 -0.114 RESID 46 (A): N 133.393 133.393 130.733 2.660 RESID 46 (A): HA 3.557 3.557 3.774 -0.217 RESID 46 (A): C 177.125 177.125 176.792 0.333 RESID 46 (A): CA 52.449 52.449 52.808 -0.359 RESID 46 (A): CB 16.302 16.302 17.021 -0.719 RESID 46 (A): H 8.969 8.969 9.281 -0.312 RESID 47 (G): N 102.291 102.291 103.554 -1.263 RESID 47 (G): C 173.527 173.527 174.306 -0.779 RESID 47 (G): CA 45.289 45.289 44.772 0.517 RESID 47 (G): H 7.904 7.904 8.440 -0.536 RESID 48 (R): N 121.697 121.697 122.856 -1.159 RESID 48 (R): HA 4.483 4.483 4.490 -0.007 RESID 48 (R): C 174.250 174.250 175.131 -0.881 RESID 48 (R): CA 54.536 54.536 55.188 -0.652 RESID 48 (R): CB 32.334 32.334 31.377 0.957 RESID 48 (R): H 7.942 7.942 7.727 0.215 RESID 49 (Q): N 123.423 123.423 126.412 -2.989 RESID 49 (Q): HA 4.433 4.433 4.126 0.307 RESID 49 (Q): C 175.217 175.217 174.993 0.224 RESID 49 (Q): CA 55.824 55.824 56.566 -0.742 RESID 49 (Q): CB 29.378 29.378 28.907 0.471 RESID 49 (Q): H 8.588 8.588 8.695 -0.107 RESID 50 (L): N 124.828 124.828 129.952 -5.124 RESID 50 (L): HA 3.896 3.896 3.963 -0.067 RESID 50 (L): C 176.680 176.680 175.664 1.016 RESID 50 (L): CA 54.287 54.287 54.030 0.257 RESID 50 (L): CB 41.317 41.317 42.686 -1.369 RESID 50 (L): H 8.444 8.444 8.498 -0.054 RESID 51 (E): N 123.313 123.313 120.772 2.541 RESID 51 (E): HA 4.452 4.452 4.598 -0.146 RESID 51 (E): C 174.438 174.438 175.417 -0.979 RESID 51 (E): CA 54.942 54.942 54.639 0.303 RESID 51 (E): CB 32.217 32.217 32.877 -0.659 RESID 51 (E): H 8.250 8.250 8.599 -0.349 RESID 52 (D): N 119.305 119.305 123.421 -4.116 RESID 52 (D): C 177.576 177.576 177.358 0.218 RESID 52 (D): CA 55.439 55.439 55.297 0.141 RESID 52 (D): CB 40.374 40.374 40.987 -0.613 RESID 52 (D): H 8.285 8.285 8.690 -0.405 RESID 53 (G): C 174.245 174.245 174.507 -0.262 RESID 53 (G): CA 44.983 44.983 45.082 -0.099 RESID 54 (R): N 118.866 118.866 120.743 -1.877 RESID 54 (R): HA 4.662 4.662 4.881 -0.219 RESID 54 (R): C 175.360 175.360 175.640 -0.280 RESID 54 (R): CA 53.905 53.905 53.503 0.402 RESID 54 (R): CB 33.560 33.560 32.066 1.494 RESID 54 (R): H 7.236 7.236 7.544 -0.308 RESID 55 (T): N 109.932 109.932 112.888 -2.956 RESID 55 (T): HA 5.082 5.082 5.012 0.070 RESID 55 (T): C 176.366 176.366 176.727 -0.361 RESID 55 (T): CA 59.655 59.655 60.142 -0.488 RESID 55 (T): CB 72.290 72.290 71.010 1.280 RESID 55 (T): H 8.876 8.876 8.773 0.103 RESID 56 (L): N 118.277 118.277 122.323 -4.046 RESID 56 (L): HA 3.910 3.910 4.023 -0.113 RESID 56 (L): C 180.572 180.572 178.782 1.790 RESID 56 (L): CA 58.753 58.753 58.614 0.139 RESID 56 (L): CB 40.221 40.221 41.132 -0.910 RESID 56 (L): H 8.077 8.077 8.714 -0.637 RESID 57 (S): N 113.377 113.377 114.226 -0.849 RESID 57 (S): HA 4.103 4.103 4.195 -0.092 RESID 57 (S): C 178.080 178.080 177.053 1.027 RESID 57 (S): CA 61.041 61.041 61.142 -0.101 RESID 57 (S): CB 62.472 62.472 62.120 0.352 RESID 57 (S): H 8.339 8.339 8.346 -0.007 RESID 58 (D): N 124.332 124.332 122.127 2.205 RESID 58 (D): HA 4.167 4.167 4.354 -0.187 RESID 58 (D): C 177.173 177.173 176.604 0.569 RESID 58 (D): CA 57.445 57.445 56.614 0.831 RESID 58 (D): CB 40.287 40.287 40.301 -0.014 RESID 58 (D): H 7.789 7.789 8.083 -0.294 RESID 59 (Y): N 115.807 115.807 115.643 0.164 RESID 59 (Y): HA 4.455 4.455 4.560 -0.105 RESID 59 (Y): C 174.445 174.445 174.808 -0.363 RESID 59 (Y): CA 58.351 58.351 57.755 0.596 RESID 59 (Y): CB 39.887 39.887 38.167 1.720 RESID 59 (Y): H 7.183 7.183 7.314 -0.131 RESID 60 (N): N 115.490 115.490 115.463 0.027 RESID 60 (N): HA 4.216 4.216 4.350 -0.134 RESID 60 (N): C 173.986 173.986 174.224 -0.238 RESID 60 (N): CA 54.193 54.193 54.672 -0.479 RESID 60 (N): CB 37.215 37.215 36.469 0.746 RESID 60 (N): H 8.041 8.041 7.865 0.176 RESID 61 (I): N 118.811 118.811 119.969 -1.158 RESID 61 (I): HA 3.159 3.159 3.622 -0.463 RESID 61 (I): C 174.202 174.202 174.890 -0.688 RESID 61 (I): CA 62.449 62.449 61.588 0.861 RESID 61 (I): CB 36.592 36.592 37.786 -1.194 RESID 61 (I): H 7.016 7.016 8.162 -1.146 RESID 62 (Q): N 124.972 124.972 125.739 -0.767 RESID 62 (Q): HA 4.381 4.381 4.656 -0.275 RESID 62 (Q): C 175.245 175.245 174.523 0.722 RESID 62 (Q): CA 53.510 53.510 53.527 -0.017 RESID 62 (Q): CB 31.806 31.806 32.111 -0.305 RESID 62 (Q): H 7.486 7.486 8.044 -0.558 RESID 63 (R): N 120.380 120.380 118.309 2.071 RESID 63 (R): HA 3.827 3.827 4.028 -0.201 RESID 63 (R): C 175.804 175.804 176.663 -0.859 RESID 63 (R): CA 57.696 57.696 57.322 0.374 RESID 63 (R): CB 30.032 30.032 30.536 -0.504 RESID 63 (R): H 8.331 8.331 8.357 -0.026 RESID 64 (E): N 115.308 115.308 118.465 -3.157 RESID 64 (E): HA 3.177 3.177 4.249 -1.072 RESID 64 (E): C 175.039 175.039 175.189 -0.150 RESID 64 (E): CA 58.743 58.743 57.828 0.915 RESID 64 (E): CB 25.967 25.967 27.631 -1.664 RESID 64 (E): H 9.208 9.208 8.973 0.235 RESID 65 (S): N 115.356 115.356 114.492 0.864 RESID 65 (S): HA 4.481 4.481 4.760 -0.279 RESID 65 (S): C 171.932 171.932 174.045 -2.113 RESID 65 (S): CA 61.046 61.046 58.098 2.948 RESID 65 (S): CB 64.853 64.853 65.084 -0.231 RESID 65 (S): H 7.687 7.687 7.788 -0.101 RESID 66 (T): N 117.478 117.478 121.782 -4.304 RESID 66 (T): HA 5.113 5.113 4.849 0.264 RESID 66 (T): C 173.387 173.387 174.096 -0.709 RESID 66 (T): CA 62.424 62.424 62.552 -0.128 RESID 66 (T): CB 70.200 70.200 69.101 1.099 RESID 66 (T): H 8.593 8.593 8.807 -0.214 RESID 67 (L): N 127.755 127.755 127.851 -0.096 RESID 67 (L): HA 4.932 4.932 4.677 0.255 RESID 67 (L): C 175.084 175.084 175.531 -0.447 RESID 67 (L): CA 53.671 53.671 53.778 -0.107 RESID 67 (L): CB 44.098 44.098 43.902 0.196 RESID 67 (L): H 9.288 9.288 9.015 0.273 RESID 68 (H): N 119.986 119.986 120.260 -0.274 RESID 68 (H): HA 4.915 4.915 5.120 -0.205 RESID 68 (H): C 174.005 174.005 173.709 0.296 RESID 68 (H): CA 56.008 56.008 55.065 0.943 RESID 68 (H): CB 32.658 32.658 31.550 1.108 RESID 68 (H): H 9.097 9.097 8.863 0.234 RESID 69 (L): N 123.932 123.932 127.900 -3.968 RESID 69 (L): HA 5.033 5.033 4.945 0.088 RESID 69 (L): C 175.250 175.250 175.143 0.107 RESID 69 (L): CA 53.927 53.927 53.720 0.207 RESID 69 (L): CB 43.657 43.657 43.916 -0.259 RESID 69 (L): H 8.031 8.031 8.759 -0.728 RESID 70 (V): N 123.453 123.453 127.772 -4.319 RESID 70 (V): HA 4.307 4.307 4.335 -0.028 RESID 70 (V): C 174.236 174.236 174.655 -0.419 RESID 70 (V): CA 60.034 60.034 60.600 -0.566 RESID 70 (V): CB 35.108 35.108 34.688 0.420 RESID 70 (V): H 8.940 8.940 9.033 -0.093 RESID 71 (L): N 123.241 123.241 125.253 -2.012 RESID 71 (L): HA 4.601 4.601 4.575 0.026 RESID 71 (L): C 177.607 177.607 177.217 0.390 RESID 71 (L): CA 54.763 54.763 54.897 -0.134 RESID 71 (L): CB 42.471 42.471 42.646 -0.175 RESID 71 (L): H 8.155 8.155 8.477 -0.322 RESID 72 (R): N 123.839 123.839 124.920 -1.081 RESID 72 (R): HA 4.076 4.076 4.496 -0.420 RESID 72 (R): C 175.163 175.163 176.444 -1.281 RESID 72 (R): CA 55.909 55.909 55.743 0.166 RESID 72 (R): CB 31.149 31.149 31.223 -0.074 RESID 72 (R): H 8.365 8.365 8.681 -0.316 RESID 73 (L): N 124.497 124.497 120.171 4.326 RESID 73 (L): HA 4.249 4.249 4.492 -0.243 RESID 73 (L): C 177.192 177.192 176.368 0.824 RESID 73 (L): CA 54.640 54.640 54.080 0.560 RESID 73 (L): CB 42.352 42.352 41.909 0.443 RESID 73 (L): H 8.219 8.219 8.315 -0.096 RESID 74 (R): N 122.174 122.174 121.795 0.379 RESID 74 (R): HA 4.134 4.134 4.072 0.062 RESID 74 (R): C 176.717 176.717 176.740 -0.023 RESID 74 (R): CA 56.554 56.554 57.825 -1.271 RESID 74 (R): CB 30.421 30.421 29.863 0.558 RESID 74 (R): H 8.334 8.334 8.033 0.301 RESID 75 (G): N 111.081 111.081 113.318 -2.237 RESID 75 (G): C 173.443 173.443 174.756 -1.313 RESID 75 (G): CA 45.126 45.126 44.731 0.395 RESID 75 (G): H 8.367 8.367 8.568 -0.201 N HA C CA CB H RESID 3 (I): -3.934 -0.606 -1.318 0.451 0.504 -0.362 RESID 4 (F): -2.742 0.504 0.341 -1.345 0.268 -0.190 RESID 5 (V): -3.821 0.328 -0.489 -1.488 1.552 -0.067 RESID 6 (R): -1.145 -0.105 0.305 -0.058 -0.232 -0.279 RESID 7 (T): -3.454 0.256 0.275 -0.128 0.208 -0.151 RESID 8 (L): -0.332 -0.091 1.678 0.153 -0.173 0.453 RESID 9 (T): -1.500 0.150 -0.013 -0.857 0.351 -0.063 RESID 10 (G): -0.771 ----- -0.224 0.344 ----- 0.030 RESID 11 (R): -0.746 -0.061 -0.003 -0.654 -0.593 -0.682 RESID 12 (T): -1.740 0.252 0.183 -0.344 0.900 0.193 RESID 13 (I): -5.211 0.136 -0.474 -0.578 1.797 0.209 RESID 14 (T): -4.705 0.175 -0.162 -0.728 0.711 0.004 RESID 15 (L): -0.951 -0.157 -1.184 -0.318 0.909 -0.058 RESID 16 (E): -1.109 0.129 0.466 -0.651 -0.710 -0.464 RESID 17 (V): -1.624 -0.236 -0.590 -0.840 -0.047 -0.069 RESID 18 (E): 0.570 ----- 1.319 -0.132 -0.862 -0.273 RESID 19 (P): ----- -0.253 -1.860 -0.271 -0.368 ----- RESID 20 (S): -3.796 -0.120 0.645 -0.740 0.610 -1.409 RESID 21 (D): -0.865 -0.227 0.033 0.799 -0.890 0.041 RESID 22 (T): -4.632 0.016 0.448 -2.177 0.477 -0.511 RESID 23 (I): -2.286 ----- 0.644 -0.431 -1.723 -0.241 RESID 24 (E): ----- -0.193 0.649 0.521 -1.793 ----- RESID 25 (N): 3.912 -0.079 -0.293 0.255 0.427 -0.264 RESID 26 (V): 1.806 -0.365 0.141 1.094 -0.333 -0.305 RESID 27 (R): -1.728 0.158 1.127 -0.463 1.377 0.173 RESID 28 (A): -0.856 -0.130 0.235 0.271 -0.702 -0.462 RESID 29 (R): 0.053 -0.125 0.535 -0.366 0.324 -0.176 RESID 30 (I): -0.369 -0.266 0.171 0.387 -0.789 -0.027 RESID 31 (Q): 2.436 -0.207 0.076 0.303 -0.794 0.108 RESID 32 (D): 1.593 -0.181 -0.560 0.500 0.589 -0.252 RESID 33 (R): -1.989 -0.335 -0.797 0.291 -0.165 -0.315 RESID 34 (E): -4.405 0.051 0.188 -1.281 1.934 0.058 RESID 35 (G): 2.206 ----- -0.240 1.025 ----- 0.310 RESID 36 (I): -1.172 ----- -0.670 0.925 2.456 -1.643 RESID 38 (P): ----- -0.236 0.097 0.351 0.730 ----- RESID 39 (D): -1.137 -0.190 -1.476 -1.207 -0.449 -0.441 RESID 40 (Q): -0.638 -0.035 -1.071 -0.367 0.045 -0.234 RESID 41 (Q): -1.354 -0.009 0.078 -0.858 1.061 -0.217 RESID 42 (R): -0.299 -0.283 -0.178 -0.204 -0.879 0.109 RESID 43 (L): -4.057 -0.009 0.146 -0.880 0.964 -0.078 RESID 44 (I): 2.525 -0.263 2.013 0.045 -1.345 -0.165 RESID 45 (F): 0.683 -0.061 -0.773 -0.138 1.583 -0.114 RESID 46 (A): 2.660 -0.217 0.333 -0.359 -0.719 -0.312 RESID 47 (G): -1.263 ----- -0.779 0.517 ----- -0.536 RESID 48 (R): -1.159 -0.007 -0.881 -0.652 0.957 0.215 RESID 49 (Q): -2.989 0.307 0.224 -0.742 0.471 -0.107 RESID 50 (L): -5.124 -0.067 1.016 0.257 -1.369 -0.054 RESID 51 (E): 2.541 -0.146 -0.979 0.303 -0.659 -0.349 RESID 52 (D): -4.116 ----- 0.218 0.141 -0.613 -0.405 RESID 53 (G): ----- ----- -0.262 -0.099 ----- ----- RESID 54 (R): -1.877 -0.219 -0.280 0.402 1.494 -0.308 RESID 55 (T): -2.956 0.070 -0.361 -0.488 1.280 0.103 RESID 56 (L): -4.046 -0.113 1.790 0.139 -0.910 -0.637 RESID 57 (S): -0.849 -0.092 1.027 -0.101 0.352 -0.007 RESID 58 (D): 2.205 -0.187 0.569 0.831 -0.014 -0.294 RESID 59 (Y): 0.164 -0.105 -0.363 0.596 1.720 -0.131 RESID 60 (N): 0.027 -0.134 -0.238 -0.479 0.746 0.176 RESID 61 (I): -1.158 -0.463 -0.688 0.861 -1.194 -1.146 RESID 62 (Q): -0.767 -0.275 0.722 -0.017 -0.305 -0.558 RESID 63 (R): 2.071 -0.201 -0.859 0.374 -0.504 -0.026 RESID 64 (E): -3.157 -1.072 -0.150 0.915 -1.664 0.235 RESID 65 (S): 0.864 -0.279 -2.113 2.948 -0.231 -0.101 RESID 66 (T): -4.304 0.264 -0.709 -0.128 1.099 -0.214 RESID 67 (L): -0.096 0.255 -0.447 -0.107 0.196 0.273 RESID 68 (H): -0.274 -0.205 0.296 0.943 1.108 0.234 RESID 69 (L): -3.968 0.088 0.107 0.207 -0.259 -0.728 RESID 70 (V): -4.319 -0.028 -0.419 -0.566 0.420 -0.093 RESID 71 (L): -2.012 0.026 0.390 -0.134 -0.175 -0.322 RESID 72 (R): -1.081 -0.420 -1.281 0.166 -0.074 -0.316 RESID 73 (L): 4.326 -0.243 0.824 0.560 0.443 -0.096 RESID 74 (R): 0.379 0.062 -0.023 -1.271 0.558 0.301 RESID 75 (G): -2.237 ----- -1.313 0.395 ----- -0.201 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 69 Average Difference: 1.223 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 74 Average Difference: 0.056 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 73 Average Difference: 0.060 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 0.744 ppm Count: 73 Average Difference: 0.061 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 68 Average Difference: -0.136 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 69 Average Difference: 0.189 +/- 0.366 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.635 123.635 128.019 -4.384 RESID 2 (Q): HA 4.945 4.945 5.105 -0.160 RESID 2 (Q): C 175.532 175.532 174.733 0.799 RESID 2 (Q): CA 55.409 55.409 55.193 0.216 RESID 2 (Q): CB 30.178 30.178 30.238 -0.060 RESID 2 (Q): H 8.758 8.758 8.556 0.202 RESID 3 (I): N 115.778 115.778 119.930 -4.152 RESID 3 (I): HA 4.063 4.063 4.454 -0.391 RESID 3 (I): C 172.370 172.370 173.506 -1.136 RESID 3 (I): CA 59.419 59.419 59.328 0.091 RESID 3 (I): CB 41.887 41.887 41.582 0.305 RESID 3 (I): H 8.332 8.332 8.713 -0.381 RESID 4 (F): N 118.678 118.678 118.323 0.355 RESID 4 (F): HA 5.520 5.520 5.599 -0.079 RESID 4 (F): C 175.137 175.137 175.186 -0.049 RESID 4 (F): CA 54.970 54.970 55.975 -1.005 RESID 4 (F): CB 41.073 41.073 42.885 -1.812 RESID 4 (F): H 8.530 8.530 8.839 -0.309 RESID 5 (V): N 120.916 120.916 121.555 -0.639 RESID 5 (V): HA 4.687 4.687 4.804 -0.117 RESID 5 (V): C 174.525 174.525 174.511 0.014 RESID 5 (V): CA 60.407 60.407 61.084 -0.677 RESID 5 (V): CB 33.966 33.966 34.798 -0.832 RESID 5 (V): H 9.109 9.109 9.188 -0.079 RESID 6 (R): N 128.471 128.471 128.512 -0.041 RESID 6 (R): HA 4.951 4.951 5.414 -0.463 RESID 6 (R): C 176.473 176.473 175.931 0.542 RESID 6 (R): CA 54.545 54.545 54.207 0.338 RESID 6 (R): CB 31.226 31.226 33.237 -2.011 RESID 6 (R): H 8.931 8.931 9.254 -0.323 RESID 7 (T): N 117.140 117.140 119.146 -2.006 RESID 7 (T): HA 4.648 4.648 4.525 0.123 RESID 7 (T): C 176.629 176.629 176.445 0.184 RESID 7 (T): CA 60.971 60.971 60.324 0.647 RESID 7 (T): CB 70.259 70.259 70.418 -0.159 RESID 7 (T): H 8.670 8.670 8.519 0.151 RESID 8 (L): N 120.643 120.643 120.083 0.560 RESID 8 (L): HA 4.118 4.118 4.364 -0.246 RESID 8 (L): C 178.830 178.830 177.322 1.508 RESID 8 (L): CA 57.619 57.619 56.595 1.024 RESID 8 (L): CB 41.881 41.881 41.764 0.117 RESID 8 (L): H 9.002 9.002 8.583 0.419 RESID 9 (T): N 105.578 105.578 109.770 -4.192 RESID 9 (T): HA 4.429 4.429 4.402 0.027 RESID 9 (T): C 175.393 175.393 175.578 -0.185 RESID 9 (T): CA 61.346 61.346 61.059 0.287 RESID 9 (T): CB 69.219 69.219 69.180 0.039 RESID 9 (T): H 7.500 7.500 7.583 -0.083 RESID 10 (G): N 109.475 109.475 110.726 -1.251 RESID 10 (G): C 173.877 173.877 174.554 -0.677 RESID 10 (G): CA 45.130 45.130 45.295 -0.165 RESID 10 (G): H 7.781 7.781 7.512 0.269 RESID 11 (R): N 120.940 120.940 120.596 0.344 RESID 11 (R): HA 4.244 4.244 4.458 -0.214 RESID 11 (R): C 175.467 175.467 175.184 0.283 RESID 11 (R): CA 56.011 56.011 55.677 0.334 RESID 11 (R): CB 30.820 30.820 31.548 -0.728 RESID 11 (R): H 7.098 7.098 7.717 -0.619 RESID 12 (T): N 120.414 120.414 119.183 1.231 RESID 12 (T): HA 5.051 5.051 4.907 0.144 RESID 12 (T): C 174.290 174.290 174.173 0.117 RESID 12 (T): CA 62.090 62.090 62.196 -0.106 RESID 12 (T): CB 70.059 70.059 69.302 0.757 RESID 12 (T): H 8.600 8.600 8.467 0.133 RESID 13 (I): N 125.441 125.441 129.849 -4.408 RESID 13 (I): HA 4.445 4.445 4.331 0.114 RESID 13 (I): C 174.782 174.782 175.277 -0.495 RESID 13 (I): CA 59.820 59.820 60.632 -0.812 RESID 13 (I): CB 40.712 40.712 39.022 1.690 RESID 13 (I): H 9.204 9.204 9.114 0.090 RESID 14 (T): N 120.088 120.088 125.278 -5.190 RESID 14 (T): HA 4.894 4.894 4.669 0.225 RESID 14 (T): C 173.625 173.625 173.577 0.048 RESID 14 (T): CA 61.686 61.686 62.157 -0.471 RESID 14 (T): CB 69.707 69.707 69.260 0.447 RESID 14 (T): H 8.568 8.568 8.737 -0.169 RESID 15 (L): N 125.924 125.924 127.715 -1.791 RESID 15 (L): HA 4.528 4.528 4.702 -0.174 RESID 15 (L): C 174.050 174.050 175.161 -1.111 RESID 15 (L): CA 53.150 53.150 53.536 -0.386 RESID 15 (L): CB 46.445 46.445 44.742 1.704 RESID 15 (L): H 8.682 8.682 8.647 0.035 RESID 16 (E): N 123.280 123.280 125.868 -2.588 RESID 16 (E): HA 4.722 4.722 4.312 0.410 RESID 16 (E): C 175.933 175.933 175.383 0.550 RESID 16 (E): CA 54.968 54.968 55.923 -0.955 RESID 16 (E): CB 29.344 29.344 30.068 -0.724 RESID 16 (E): H 8.091 8.091 8.628 -0.537 RESID 17 (V): N 118.847 118.847 121.049 -2.202 RESID 17 (V): HA 4.599 4.599 4.590 0.009 RESID 17 (V): C 174.040 174.040 174.454 -0.414 RESID 17 (V): CA 58.568 58.568 59.613 -1.045 RESID 17 (V): CB 35.917 35.917 35.596 0.321 RESID 17 (V): H 8.834 8.834 8.810 0.024 RESID 18 (E): N 119.485 119.485 118.943 0.542 RESID 18 (E): C 176.152 176.152 174.999 1.153 RESID 18 (E): CA 52.757 52.757 52.893 -0.136 RESID 18 (E): CB 30.527 30.527 31.413 -0.886 RESID 18 (E): H 8.506 8.506 8.570 -0.064 RESID 19 (P): HA 3.961 3.961 4.190 -0.229 RESID 19 (P): C 175.090 175.090 177.037 -1.947 RESID 19 (P): CA 65.194 65.194 65.429 -0.235 RESID 19 (P): CB 31.706 31.706 31.998 -0.292 RESID 20 (S): N 103.878 103.878 107.907 -4.029 RESID 20 (S): HA 4.224 4.224 4.308 -0.084 RESID 20 (S): C 174.223 174.223 173.683 0.540 RESID 20 (S): CA 57.265 57.265 58.326 -1.061 RESID 20 (S): CB 63.366 63.366 62.893 0.473 RESID 20 (S): H 6.925 6.925 8.304 -1.379 RESID 21 (D): N 123.859 123.859 124.459 -0.600 RESID 21 (D): HA 4.525 4.525 4.770 -0.245 RESID 21 (D): C 175.982 175.982 175.985 -0.003 RESID 21 (D): CA 55.545 55.545 54.931 0.614 RESID 21 (D): CB 40.785 40.785 42.001 -1.216 RESID 21 (D): H 7.887 7.887 7.989 -0.102 RESID 22 (T): N 109.042 109.042 113.037 -3.995 RESID 22 (T): HA 4.673 4.673 4.556 0.117 RESID 22 (T): C 176.690 176.690 176.236 0.454 RESID 22 (T): CA 59.642 59.642 62.149 -2.507 RESID 22 (T): CB 71.029 71.029 70.475 0.554 RESID 22 (T): H 7.887 7.887 8.422 -0.535 RESID 23 (I): N 120.060 120.060 122.279 -2.219 RESID 23 (I): C 178.601 178.601 177.904 0.697 RESID 23 (I): CA 62.172 62.172 62.544 -0.372 RESID 23 (I): CB 34.572 34.572 36.267 -1.695 RESID 23 (I): H 8.405 8.405 8.674 -0.269 RESID 24 (E): HA 3.802 3.802 3.991 -0.189 RESID 24 (E): C 179.319 179.319 178.668 0.651 RESID 24 (E): CA 60.527 60.527 60.001 0.527 RESID 24 (E): CB 27.632 27.632 29.404 -1.772 RESID 25 (N): N 122.140 122.140 118.062 4.078 RESID 25 (N): HA 4.401 4.401 4.467 -0.066 RESID 25 (N): C 177.799 177.799 178.095 -0.296 RESID 25 (N): CA 56.158 56.158 55.930 0.228 RESID 25 (N): CB 38.476 38.476 38.185 0.291 RESID 25 (N): H 7.626 7.626 7.882 -0.256 RESID 26 (V): N 122.256 122.256 121.172 1.084 RESID 26 (V): HA 3.261 3.261 3.517 -0.256 RESID 26 (V): C 177.913 177.913 177.845 0.068 RESID 26 (V): CA 67.519 67.519 66.894 0.624 RESID 26 (V): CB 30.781 30.781 31.512 -0.731 RESID 26 (V): H 7.850 7.850 7.907 -0.057 RESID 27 (R): N 117.510 117.510 119.229 -1.719 RESID 27 (R): HA 4.307 4.307 4.153 0.154 RESID 27 (R): C 179.974 179.974 178.842 1.132 RESID 27 (R): CA 59.104 59.104 59.523 -0.419 RESID 27 (R): CB 31.290 31.290 30.009 1.281 RESID 27 (R): H 8.626 8.626 8.448 0.178 RESID 28 (A): N 122.219 122.219 122.319 -0.100 RESID 28 (A): HA 4.004 4.004 4.001 0.003 RESID 28 (A): C 179.830 179.830 179.458 0.372 RESID 28 (A): CA 55.187 55.187 55.220 -0.033 RESID 28 (A): CB 17.680 17.680 18.340 -0.660 RESID 28 (A): H 7.729 7.729 8.165 -0.436 RESID 29 (R): N 118.597 118.597 118.591 0.006 RESID 29 (R): HA 4.073 4.073 4.202 -0.129 RESID 29 (R): C 179.777 179.777 179.226 0.551 RESID 29 (R): CA 58.730 58.730 59.096 -0.366 RESID 29 (R): CB 30.472 30.472 30.141 0.331 RESID 29 (R): H 7.724 7.724 7.959 -0.235 RESID 30 (I): N 120.180 120.180 120.906 -0.726 RESID 30 (I): HA 3.372 3.372 3.658 -0.286 RESID 30 (I): C 177.651 177.651 177.677 -0.026 RESID 30 (I): CA 65.438 65.438 65.129 0.309 RESID 30 (I): CB 36.969 36.969 37.681 -0.712 RESID 30 (I): H 8.083 8.083 8.103 -0.020 RESID 31 (Q): N 122.801 122.801 120.624 2.177 RESID 31 (Q): HA 3.718 3.718 3.991 -0.273 RESID 31 (Q): C 178.407 178.407 178.247 0.160 RESID 31 (Q): CA 59.638 59.638 59.031 0.608 RESID 31 (Q): CB 27.647 27.647 27.983 -0.336 RESID 31 (Q): H 8.402 8.402 8.213 0.189 RESID 32 (D): N 119.437 119.437 118.573 0.864 RESID 32 (D): HA 4.224 4.224 4.441 -0.217 RESID 32 (D): C 177.293 177.293 178.007 -0.714 RESID 32 (D): CA 57.121 57.121 56.507 0.614 RESID 32 (D): CB 41.061 41.061 40.624 0.437 RESID 32 (D): H 7.927 7.927 7.952 -0.025 RESID 33 (R): N 115.830 115.830 118.818 -2.988 RESID 33 (R): HA 4.157 4.157 4.331 -0.174 RESID 33 (R): C 177.476 177.476 177.874 -0.398 RESID 33 (R): CA 57.189 57.189 57.764 -0.576 RESID 33 (R): CB 30.945 30.945 31.326 -0.381 RESID 33 (R): H 7.483 7.483 7.598 -0.115 RESID 34 (E): N 114.542 114.542 114.597 -0.055 RESID 34 (E): HA 4.338 4.338 4.509 -0.171 RESID 34 (E): C 177.414 177.414 177.148 0.266 RESID 34 (E): CA 55.521 55.521 56.450 -0.929 RESID 34 (E): CB 32.594 32.594 31.148 1.446 RESID 34 (E): H 8.494 8.494 8.376 0.118 RESID 35 (G): N 109.092 109.092 108.197 0.895 RESID 35 (G): C 173.805 173.805 174.339 -0.534 RESID 35 (G): CA 46.044 46.044 45.176 0.868 RESID 35 (G): H 8.185 8.185 8.059 0.126 RESID 36 (I): N 119.935 119.935 121.829 -1.894 RESID 36 (I): C 173.237 173.237 174.057 -0.820 RESID 36 (I): CA 57.537 57.537 57.936 -0.399 RESID 36 (I): CB 40.384 40.384 38.588 1.796 RESID 36 (I): H 6.068 6.068 7.606 -1.538 RESID 38 (P): HA 3.919 3.919 4.165 -0.246 RESID 38 (P): C 177.523 177.523 178.172 -0.649 RESID 38 (P): CA 65.763 65.763 65.450 0.313 RESID 38 (P): CB 32.570 32.570 31.764 0.806 RESID 39 (D): N 113.259 113.259 114.541 -1.282 RESID 39 (D): HA 4.268 4.268 4.499 -0.231 RESID 39 (D): C 176.487 176.487 176.871 -0.384 RESID 39 (D): CA 55.361 55.361 55.614 -0.253 RESID 39 (D): CB 39.701 39.701 39.808 -0.107 RESID 39 (D): H 8.301 8.301 8.724 -0.423 RESID 40 (Q): N 116.910 116.910 116.301 0.609 RESID 40 (Q): HA 4.309 4.309 4.414 -0.105 RESID 40 (Q): C 175.138 175.138 175.141 -0.003 RESID 40 (Q): CA 55.634 55.634 55.757 -0.123 RESID 40 (Q): CB 30.061 30.061 30.004 0.057 RESID 40 (Q): H 7.750 7.750 7.947 -0.197 RESID 41 (Q): N 118.112 118.112 119.309 -1.197 RESID 41 (Q): HA 4.282 4.282 4.608 -0.326 RESID 41 (Q): C 175.382 175.382 175.667 -0.285 RESID 41 (Q): CA 55.656 55.656 55.534 0.122 RESID 41 (Q): CB 31.208 31.208 30.366 0.842 RESID 41 (Q): H 7.353 7.353 7.452 -0.099 RESID 42 (R): N 123.915 123.915 124.664 -0.749 RESID 42 (R): HA 4.369 4.369 4.608 -0.239 RESID 42 (R): C 173.501 173.501 173.842 -0.341 RESID 42 (R): CA 54.678 54.678 55.165 -0.487 RESID 42 (R): CB 31.434 31.434 33.529 -2.095 RESID 42 (R): H 8.710 8.710 8.357 0.352 RESID 43 (L): N 124.217 124.217 127.499 -3.282 RESID 43 (L): HA 5.170 5.170 5.215 -0.045 RESID 43 (L): C 175.293 175.293 175.677 -0.384 RESID 43 (L): CA 52.916 52.916 53.631 -0.715 RESID 43 (L): CB 45.962 45.962 44.720 1.242 RESID 43 (L): H 8.565 8.565 8.700 -0.135 RESID 44 (I): N 122.043 122.043 120.562 1.481 RESID 44 (I): HA 4.802 4.802 4.572 0.230 RESID 44 (I): C 175.437 175.437 174.289 1.148 RESID 44 (I): CA 58.829 58.829 60.372 -1.543 RESID 44 (I): CB 40.949 40.949 41.042 -0.093 RESID 44 (I): H 9.029 9.029 8.907 0.122 RESID 45 (F): N 124.468 124.468 127.856 -3.388 RESID 45 (F): HA 5.042 5.042 5.050 -0.008 RESID 45 (F): C 174.454 174.454 174.907 -0.453 RESID 45 (F): CA 56.217 56.217 56.221 -0.004 RESID 45 (F): CB 43.314 43.314 41.727 1.587 RESID 45 (F): H 8.749 8.749 8.978 -0.229 RESID 46 (A): N 133.393 133.393 130.443 2.950 RESID 46 (A): HA 3.557 3.557 3.736 -0.179 RESID 46 (A): C 177.125 177.125 177.491 -0.366 RESID 46 (A): CA 52.449 52.449 52.425 0.024 RESID 46 (A): CB 16.302 16.302 16.387 -0.086 RESID 46 (A): H 8.969 8.969 8.850 0.119 RESID 47 (G): N 102.291 102.291 103.057 -0.766 RESID 47 (G): C 173.527 173.527 174.186 -0.659 RESID 47 (G): CA 45.289 45.289 44.705 0.584 RESID 47 (G): H 7.904 7.904 8.305 -0.401 RESID 48 (R): N 121.697 121.697 123.217 -1.520 RESID 48 (R): HA 4.483 4.483 4.615 -0.132 RESID 48 (R): C 174.250 174.250 175.322 -1.072 RESID 48 (R): CA 54.536 54.536 54.501 0.035 RESID 48 (R): CB 32.334 32.334 31.334 1.000 RESID 48 (R): H 7.942 7.942 7.914 0.028 RESID 49 (Q): N 123.423 123.423 125.198 -1.775 RESID 49 (Q): HA 4.433 4.433 4.513 -0.080 RESID 49 (Q): C 175.217 175.217 174.968 0.249 RESID 49 (Q): CA 55.824 55.824 56.264 -0.439 RESID 49 (Q): CB 29.378 29.378 29.364 0.014 RESID 49 (Q): H 8.588 8.588 8.694 -0.106 RESID 50 (L): N 124.828 124.828 124.886 -0.058 RESID 50 (L): HA 3.896 3.896 3.998 -0.102 RESID 50 (L): C 176.680 176.680 175.721 0.959 RESID 50 (L): CA 54.287 54.287 53.755 0.532 RESID 50 (L): CB 41.317 41.317 42.118 -0.801 RESID 50 (L): H 8.444 8.444 8.874 -0.430 RESID 51 (E): N 123.313 123.313 122.125 1.188 RESID 51 (E): HA 4.452 4.452 4.686 -0.234 RESID 51 (E): C 174.438 174.438 175.617 -1.179 RESID 51 (E): CA 54.942 54.942 53.990 0.952 RESID 51 (E): CB 32.217 32.217 33.190 -0.973 RESID 51 (E): H 8.250 8.250 8.622 -0.372 RESID 52 (D): N 119.305 119.305 121.226 -1.921 RESID 52 (D): C 177.576 177.576 177.214 0.362 RESID 52 (D): CA 55.439 55.439 55.297 0.142 RESID 52 (D): CB 40.374 40.374 41.052 -0.678 RESID 52 (D): H 8.285 8.285 8.547 -0.262 RESID 53 (G): C 174.245 174.245 174.213 0.032 RESID 53 (G): CA 44.983 44.983 44.937 0.046 RESID 54 (R): N 118.866 118.866 121.453 -2.587 RESID 54 (R): HA 4.662 4.662 4.844 -0.182 RESID 54 (R): C 175.360 175.360 175.101 0.259 RESID 54 (R): CA 53.905 53.905 54.802 -0.897 RESID 54 (R): CB 33.560 33.560 33.209 0.351 RESID 54 (R): H 7.236 7.236 7.604 -0.368 RESID 55 (T): N 109.932 109.932 111.576 -1.644 RESID 55 (T): HA 5.082 5.082 4.985 0.097 RESID 55 (T): C 176.366 176.366 176.015 0.351 RESID 55 (T): CA 59.655 59.655 59.828 -0.173 RESID 55 (T): CB 72.290 72.290 71.279 1.011 RESID 55 (T): H 8.876 8.876 9.099 -0.223 RESID 56 (L): N 118.277 118.277 120.571 -2.294 RESID 56 (L): HA 3.910 3.910 4.001 -0.091 RESID 56 (L): C 180.572 180.572 178.844 1.728 RESID 56 (L): CA 58.753 58.753 58.326 0.427 RESID 56 (L): CB 40.221 40.221 41.295 -1.074 RESID 56 (L): H 8.077 8.077 8.652 -0.575 RESID 57 (S): N 113.377 113.377 113.961 -0.584 RESID 57 (S): HA 4.103 4.103 4.185 -0.082 RESID 57 (S): C 178.080 178.080 176.953 1.127 RESID 57 (S): CA 61.041 61.041 61.486 -0.445 RESID 57 (S): CB 62.472 62.472 62.639 -0.167 RESID 57 (S): H 8.339 8.339 8.583 -0.244 RESID 58 (D): N 124.332 124.332 121.820 2.512 RESID 58 (D): HA 4.167 4.167 4.392 -0.225 RESID 58 (D): C 177.173 177.173 176.362 0.811 RESID 58 (D): CA 57.445 57.445 56.307 1.138 RESID 58 (D): CB 40.287 40.287 40.321 -0.034 RESID 58 (D): H 7.789 7.789 8.064 -0.275 RESID 59 (Y): N 115.807 115.807 115.686 0.121 RESID 59 (Y): HA 4.455 4.455 4.556 -0.101 RESID 59 (Y): C 174.445 174.445 174.828 -0.383 RESID 59 (Y): CA 58.351 58.351 57.949 0.402 RESID 59 (Y): CB 39.887 39.887 38.309 1.577 RESID 59 (Y): H 7.183 7.183 7.259 -0.076 RESID 60 (N): N 115.490 115.490 115.177 0.313 RESID 60 (N): HA 4.216 4.216 4.340 -0.124 RESID 60 (N): C 173.986 173.986 174.337 -0.351 RESID 60 (N): CA 54.193 54.193 54.683 -0.490 RESID 60 (N): CB 37.215 37.215 36.540 0.675 RESID 60 (N): H 8.041 8.041 7.882 0.159 RESID 61 (I): N 118.811 118.811 120.511 -1.700 RESID 61 (I): HA 3.159 3.159 3.521 -0.362 RESID 61 (I): C 174.202 174.202 175.201 -0.999 RESID 61 (I): CA 62.449 62.449 61.922 0.527 RESID 61 (I): CB 36.592 36.592 37.335 -0.743 RESID 61 (I): H 7.016 7.016 8.080 -1.064 RESID 62 (Q): N 124.972 124.972 126.626 -1.654 RESID 62 (Q): HA 4.381 4.381 4.572 -0.191 RESID 62 (Q): C 175.245 175.245 175.657 -0.412 RESID 62 (Q): CA 53.510 53.510 53.737 -0.227 RESID 62 (Q): CB 31.806 31.806 30.206 1.600 RESID 62 (Q): H 7.486 7.486 8.042 -0.556 RESID 63 (R): N 120.380 120.380 120.103 0.277 RESID 63 (R): HA 3.827 3.827 4.032 -0.205 RESID 63 (R): C 175.804 175.804 176.524 -0.720 RESID 63 (R): CA 57.696 57.696 57.433 0.263 RESID 63 (R): CB 30.032 30.032 30.385 -0.353 RESID 63 (R): H 8.331 8.331 8.458 -0.127 RESID 64 (E): N 115.308 115.308 118.698 -3.390 RESID 64 (E): HA 3.177 3.177 4.265 -1.088 RESID 64 (E): C 175.039 175.039 175.521 -0.482 RESID 64 (E): CA 58.743 58.743 57.809 0.933 RESID 64 (E): CB 25.967 25.967 28.045 -2.078 RESID 64 (E): H 9.208 9.208 8.898 0.310 RESID 65 (S): N 115.356 115.356 114.656 0.700 RESID 65 (S): HA 4.481 4.481 4.747 -0.266 RESID 65 (S): C 171.932 171.932 174.489 -2.557 RESID 65 (S): CA 61.046 61.046 59.066 1.980 RESID 65 (S): CB 64.853 64.853 64.511 0.342 RESID 65 (S): H 7.687 7.687 7.655 0.032 RESID 66 (T): N 117.478 117.478 121.341 -3.863 RESID 66 (T): HA 5.113 5.113 5.108 0.005 RESID 66 (T): C 173.387 173.387 174.450 -1.063 RESID 66 (T): CA 62.424 62.424 62.336 0.088 RESID 66 (T): CB 70.200 70.200 69.410 0.790 RESID 66 (T): H 8.593 8.593 8.686 -0.093 RESID 67 (L): N 127.755 127.755 128.779 -1.024 RESID 67 (L): HA 4.932 4.932 4.832 0.100 RESID 67 (L): C 175.084 175.084 175.679 -0.595 RESID 67 (L): CA 53.671 53.671 53.736 -0.065 RESID 67 (L): CB 44.098 44.098 43.623 0.475 RESID 67 (L): H 9.288 9.288 9.184 0.104 RESID 68 (H): N 119.986 119.986 124.281 -4.295 RESID 68 (H): HA 4.915 4.915 4.773 0.142 RESID 68 (H): C 174.005 174.005 173.784 0.221 RESID 68 (H): CA 56.008 56.008 55.473 0.535 RESID 68 (H): CB 32.658 32.658 30.896 1.762 RESID 68 (H): H 9.097 9.097 9.045 0.052 RESID 69 (L): N 123.932 123.932 130.597 -6.665 RESID 69 (L): HA 5.033 5.033 4.967 0.066 RESID 69 (L): C 175.250 175.250 174.707 0.543 RESID 69 (L): CA 53.927 53.927 53.363 0.564 RESID 69 (L): CB 43.657 43.657 44.373 -0.716 RESID 69 (L): H 8.031 8.031 8.575 -0.544 RESID 70 (V): N 123.453 123.453 123.887 -0.434 RESID 70 (V): HA 4.307 4.307 4.548 -0.241 RESID 70 (V): C 174.236 174.236 173.455 0.781 RESID 70 (V): CA 60.034 60.034 59.215 0.819 RESID 70 (V): CB 35.108 35.108 35.322 -0.214 RESID 70 (V): H 8.940 8.940 8.917 0.023 RESID 71 (L): N 123.241 123.241 123.241 0.000 RESID 71 (L): HA 4.601 4.601 5.058 -0.457 RESID 71 (L): C 177.607 177.607 176.706 0.901 RESID 71 (L): CA 54.763 54.763 54.117 0.646 RESID 71 (L): CB 42.471 42.471 43.045 -0.574 RESID 71 (L): H 8.155 8.155 8.210 -0.055 RESID 72 (R): N 123.839 123.839 121.913 1.926 RESID 72 (R): HA 4.076 4.076 3.856 0.220 RESID 72 (R): C 175.163 175.163 174.883 0.280 RESID 72 (R): CA 55.909 55.909 57.209 -1.300 RESID 72 (R): CB 31.149 31.149 28.073 3.076 RESID 72 (R): H 8.365 8.365 8.809 -0.444 RESID 73 (L): N 124.497 124.497 119.637 4.860 RESID 73 (L): HA 4.249 4.249 4.502 -0.253 RESID 73 (L): C 177.192 177.192 177.013 0.179 RESID 73 (L): CA 54.640 54.640 53.623 1.016 RESID 73 (L): CB 42.352 42.352 43.867 -1.515 RESID 73 (L): H 8.219 8.219 8.058 0.161 RESID 74 (R): N 122.174 122.174 122.413 -0.239 RESID 74 (R): HA 4.134 4.134 4.181 -0.047 RESID 74 (R): C 176.717 176.717 176.651 0.066 RESID 74 (R): CA 56.554 56.554 56.916 -0.362 RESID 74 (R): CB 30.421 30.421 30.557 -0.136 RESID 74 (R): H 8.334 8.334 8.377 -0.043 RESID 75 (G): N 111.081 111.081 109.586 1.495 RESID 75 (G): C 173.443 173.443 173.589 -0.146 RESID 75 (G): CA 45.126 45.126 44.800 0.326 RESID 75 (G): H 8.367 8.367 8.857 -0.490 N HA C CA CB H RESID 3 (I): -4.152 -0.391 -1.136 0.091 0.305 -0.381 RESID 4 (F): 0.355 -0.079 -0.049 -1.005 -1.812 -0.309 RESID 5 (V): -0.639 -0.117 0.014 -0.677 -0.832 -0.079 RESID 6 (R): -0.041 -0.463 0.542 0.338 -2.011 -0.323 RESID 7 (T): -2.006 0.123 0.184 0.647 -0.159 0.151 RESID 8 (L): 0.560 -0.246 1.508 1.024 0.117 0.419 RESID 9 (T): -4.192 0.027 -0.185 0.287 0.039 -0.083 RESID 10 (G): -1.251 ----- -0.677 -0.165 ----- 0.269 RESID 11 (R): 0.344 -0.214 0.283 0.334 -0.728 -0.619 RESID 12 (T): 1.231 0.144 0.117 -0.106 0.757 0.133 RESID 13 (I): -4.408 0.114 -0.495 -0.812 1.690 0.090 RESID 14 (T): -5.190 0.225 0.048 -0.471 0.447 -0.169 RESID 15 (L): -1.791 -0.174 -1.111 -0.386 1.704 0.035 RESID 16 (E): -2.588 0.410 0.550 -0.955 -0.724 -0.537 RESID 17 (V): -2.202 0.009 -0.414 -1.045 0.321 0.024 RESID 18 (E): 0.542 ----- 1.153 -0.136 -0.886 -0.064 RESID 19 (P): ----- -0.229 -1.947 -0.235 -0.292 ----- RESID 20 (S): -4.029 -0.084 0.540 -1.061 0.473 -1.379 RESID 21 (D): -0.600 -0.245 -0.003 0.614 -1.216 -0.102 RESID 22 (T): -3.995 0.117 0.454 -2.507 0.554 -0.535 RESID 23 (I): -2.219 ----- 0.697 -0.372 -1.695 -0.269 RESID 24 (E): ----- -0.189 0.651 0.527 -1.772 ----- RESID 25 (N): 4.078 -0.066 -0.296 0.228 0.291 -0.256 RESID 26 (V): 1.084 -0.256 0.068 0.624 -0.731 -0.057 RESID 27 (R): -1.719 0.154 1.132 -0.419 1.281 0.178 RESID 28 (A): -0.100 0.003 0.372 -0.033 -0.660 -0.436 RESID 29 (R): 0.006 -0.129 0.551 -0.366 0.331 -0.235 RESID 30 (I): -0.726 -0.286 -0.026 0.309 -0.712 -0.020 RESID 31 (Q): 2.177 -0.273 0.160 0.608 -0.336 0.189 RESID 32 (D): 0.864 -0.217 -0.714 0.614 0.437 -0.025 RESID 33 (R): -2.988 -0.174 -0.398 -0.576 -0.381 -0.115 RESID 34 (E): -0.055 -0.171 0.266 -0.929 1.446 0.118 RESID 35 (G): 0.895 ----- -0.534 0.868 ----- 0.126 RESID 36 (I): -1.894 ----- -0.820 -0.399 1.796 -1.538 RESID 38 (P): ----- -0.246 -0.649 0.313 0.806 ----- RESID 39 (D): -1.282 -0.231 -0.384 -0.253 -0.107 -0.423 RESID 40 (Q): 0.609 -0.105 -0.003 -0.123 0.057 -0.197 RESID 41 (Q): -1.197 -0.326 -0.285 0.122 0.842 -0.099 RESID 42 (R): -0.749 -0.239 -0.341 -0.487 -2.095 0.352 RESID 43 (L): -3.282 -0.045 -0.384 -0.715 1.242 -0.135 RESID 44 (I): 1.481 0.230 1.148 -1.543 -0.093 0.122 RESID 45 (F): -3.388 -0.008 -0.453 -0.004 1.587 -0.229 RESID 46 (A): 2.950 -0.179 -0.366 0.024 -0.086 0.119 RESID 47 (G): -0.766 ----- -0.659 0.584 ----- -0.401 RESID 48 (R): -1.520 -0.132 -1.072 0.035 1.000 0.028 RESID 49 (Q): -1.775 -0.080 0.249 -0.439 0.014 -0.106 RESID 50 (L): -0.058 -0.102 0.959 0.532 -0.801 -0.430 RESID 51 (E): 1.188 -0.234 -1.179 0.952 -0.973 -0.372 RESID 52 (D): -1.921 ----- 0.362 0.142 -0.678 -0.262 RESID 53 (G): ----- ----- 0.032 0.046 ----- ----- RESID 54 (R): -2.587 -0.182 0.259 -0.897 0.351 -0.368 RESID 55 (T): -1.644 0.097 0.351 -0.173 1.011 -0.223 RESID 56 (L): -2.294 -0.091 1.728 0.427 -1.074 -0.575 RESID 57 (S): -0.584 -0.082 1.127 -0.445 -0.167 -0.244 RESID 58 (D): 2.512 -0.225 0.811 1.138 -0.034 -0.275 RESID 59 (Y): 0.121 -0.101 -0.383 0.402 1.577 -0.076 RESID 60 (N): 0.313 -0.124 -0.351 -0.490 0.675 0.159 RESID 61 (I): -1.700 -0.362 -0.999 0.527 -0.743 -1.064 RESID 62 (Q): -1.654 -0.191 -0.412 -0.227 1.600 -0.556 RESID 63 (R): 0.277 -0.205 -0.720 0.263 -0.353 -0.127 RESID 64 (E): -3.390 -1.088 -0.482 0.933 -2.078 0.310 RESID 65 (S): 0.700 -0.266 -2.557 1.980 0.342 0.032 RESID 66 (T): -3.863 0.005 -1.063 0.088 0.790 -0.093 RESID 67 (L): -1.024 0.100 -0.595 -0.065 0.475 0.104 RESID 68 (H): -4.295 0.142 0.221 0.535 1.762 0.052 RESID 69 (L): -6.665 0.066 0.543 0.564 -0.716 -0.544 RESID 70 (V): -0.434 -0.241 0.781 0.819 -0.214 0.023 RESID 71 (L): 0.000 -0.457 0.901 0.646 -0.574 -0.055 RESID 72 (R): 1.926 0.220 0.280 -1.300 3.076 -0.444 RESID 73 (L): 4.860 -0.253 0.179 1.016 -1.515 0.161 RESID 74 (R): -0.239 -0.047 0.066 -0.362 -0.136 -0.043 RESID 75 (G): 1.495 ----- -0.146 0.326 ----- -0.490 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 69 Average Difference: 0.970 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 74 Average Difference: 0.087 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.750 ppm Count: 73 Average Difference: 0.030 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 0.704 ppm Count: 73 Average Difference: 0.006 +/- 0.709 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 68 Average Difference: -0.026 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 69 Average Difference: 0.173 +/- 0.352 ppm