For BMRB entry 18231: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.788 0.446 RESID 2 (S): HA 4.750 4.750 4.404 0.346 RESID 2 (S): C 178.105 178.105 175.795 2.310 RESID 2 (S): CA 57.133 57.133 58.161 -1.028 RESID 2 (S): CB 64.624 64.624 64.445 0.179 RESID 2 (S): H 9.007 9.007 8.522 0.485 RESID 3 (E): N 123.466 123.466 121.999 1.467 RESID 3 (E): HA 4.139 4.139 4.081 0.058 RESID 3 (E): C 173.854 173.854 178.998 -5.144 RESID 3 (E): CA 60.110 60.110 59.044 1.066 RESID 3 (E): CB 28.900 28.900 29.673 -0.773 RESID 3 (E): H 9.436 9.436 8.832 0.604 RESID 4 (L): N 119.878 119.878 118.857 1.021 RESID 4 (L): HA 4.086 4.086 4.025 0.061 RESID 4 (L): CA 57.909 57.909 57.336 0.573 RESID 4 (L): CB 41.405 41.405 41.275 0.130 RESID 4 (L): H 8.891 8.891 8.133 0.758 RESID 5 (E): HA 4.011 4.011 4.006 0.005 RESID 5 (E): C 173.709 173.709 178.380 -4.671 RESID 5 (E): CA 59.596 59.596 59.671 -0.075 RESID 5 (E): CB 29.055 29.055 29.311 -0.255 RESID 6 (T): N 116.614 116.614 115.862 0.752 RESID 6 (T): HA 4.019 4.019 4.066 -0.047 RESID 6 (T): C 176.965 176.965 176.235 0.730 RESID 6 (T): CA 66.175 66.175 66.418 -0.243 RESID 6 (T): CB 68.280 68.280 68.226 0.054 RESID 6 (T): H 8.316 8.316 7.536 0.780 RESID 7 (A): N 126.118 126.118 124.993 1.125 RESID 7 (A): HA 4.136 4.136 4.126 0.010 RESID 7 (A): C 173.544 173.544 179.428 -5.884 RESID 7 (A): CA 54.838 54.838 54.941 -0.103 RESID 7 (A): CB 17.450 17.450 18.222 -0.772 RESID 7 (A): H 8.167 8.167 7.407 0.760 RESID 8 (M): N 117.610 117.610 117.056 0.554 RESID 8 (M): HA 4.174 4.174 4.038 0.136 RESID 8 (M): C 175.513 175.513 178.758 -3.245 RESID 8 (M): CA 61.988 61.988 59.590 2.398 RESID 8 (M): CB 26.277 26.277 32.541 -6.264 RESID 8 (M): H 8.286 8.286 7.770 0.516 RESID 9 (E): N 117.751 117.751 118.880 -1.129 RESID 9 (E): HA 3.920 3.920 4.067 -0.147 RESID 9 (E): C 174.479 174.479 179.173 -4.694 RESID 9 (E): CA 59.419 59.419 59.556 -0.137 RESID 9 (E): CB 29.014 29.014 29.620 -0.606 RESID 9 (E): H 8.055 8.055 7.910 0.145 RESID 10 (T): N 117.936 117.936 115.637 2.299 RESID 10 (T): HA 4.083 4.083 4.137 -0.054 RESID 10 (T): C 177.781 177.781 176.655 1.126 RESID 10 (T): CA 66.869 66.869 65.751 1.118 RESID 10 (T): CB 67.663 67.663 68.391 -0.728 RESID 10 (T): H 8.398 8.398 8.316 0.082 RESID 11 (L): N 119.632 119.632 122.739 -3.107 RESID 11 (L): HA 3.956 3.956 4.365 -0.409 RESID 11 (L): CA 58.868 58.868 58.508 0.360 RESID 11 (L): CB 41.597 41.597 41.227 0.370 RESID 11 (L): H 8.134 8.134 7.561 0.573 RESID 12 (I): N 119.532 119.532 119.881 -0.349 RESID 12 (I): HA 3.968 3.968 3.177 0.791 RESID 12 (I): C 175.378 175.378 178.071 -2.693 RESID 12 (I): CA 65.372 65.372 65.719 -0.347 RESID 12 (I): CB 38.932 38.932 37.397 1.535 RESID 12 (I): H 7.751 7.751 7.691 0.060 RESID 13 (N): N 121.617 121.617 118.369 3.248 RESID 13 (N): HA 4.527 4.527 4.601 -0.074 RESID 13 (N): C 174.457 174.457 177.856 -3.399 RESID 13 (N): CA 56.060 56.060 56.385 -0.324 RESID 13 (N): CB 37.657 37.657 38.288 -0.631 RESID 13 (N): H 9.012 9.012 8.559 0.453 RESID 14 (V): N 120.538 120.538 119.905 0.633 RESID 14 (V): HA 3.815 3.815 3.864 -0.049 RESID 14 (V): C 176.194 176.194 178.099 -1.905 RESID 14 (V): CA 66.080 66.080 66.834 -0.754 RESID 14 (V): CB 31.571 31.571 31.342 0.229 RESID 14 (V): H 8.951 8.951 8.379 0.572 RESID 15 (F): N 117.397 117.397 121.790 -4.393 RESID 15 (F): HA 3.469 3.469 3.978 -0.509 RESID 15 (F): C 176.028 176.028 176.969 -0.941 RESID 15 (F): CA 62.163 62.163 62.120 0.042 RESID 15 (F): CB 38.935 38.935 39.038 -0.103 RESID 15 (F): H 6.953 6.953 8.622 -1.669 RESID 16 (H): N 115.032 115.032 118.619 -3.587 RESID 16 (H): HA 4.836 4.836 4.245 0.591 RESID 16 (H): C 176.028 176.028 177.892 -1.864 RESID 16 (H): CA 58.017 58.017 59.577 -1.560 RESID 16 (H): CB 28.281 28.281 29.431 -1.150 RESID 16 (H): H 7.736 7.736 8.335 -0.599 RESID 17 (A): N 123.252 123.252 121.800 1.452 RESID 17 (A): HA 4.048 4.048 3.975 0.073 RESID 17 (A): C 174.507 174.507 179.721 -5.214 RESID 17 (A): CA 53.695 53.695 55.044 -1.349 RESID 17 (A): CB 17.354 17.354 18.108 -0.754 RESID 17 (A): H 8.070 8.070 8.342 -0.272 RESID 18 (H): N 113.812 113.812 117.028 -3.216 RESID 18 (H): HA 4.390 4.390 4.231 0.159 RESID 18 (H): C 177.747 177.747 178.583 -0.836 RESID 18 (H): CA 56.935 56.935 59.320 -2.385 RESID 18 (H): CB 32.140 32.140 29.876 2.264 RESID 18 (H): H 7.043 7.043 8.497 -1.454 RESID 19 (S): N 113.634 113.634 115.314 -1.680 RESID 19 (S): HA 3.673 3.673 4.214 -0.541 RESID 19 (S): C 176.511 176.511 177.042 -0.531 RESID 19 (S): CA 60.926 60.926 60.497 0.429 RESID 19 (S): CB 60.919 60.919 62.568 -1.649 RESID 19 (S): H 8.489 8.489 8.283 0.206 RESID 20 (G): N 111.572 111.572 109.860 1.712 RESID 20 (G): C 179.798 179.798 175.643 4.155 RESID 20 (G): CA 45.092 45.092 46.404 -1.312 RESID 20 (G): H 7.734 7.734 8.150 -0.416 RESID 21 (K): N 122.204 122.204 120.851 1.353 RESID 21 (K): HA 3.924 3.924 4.027 -0.102 RESID 21 (K): C 176.162 176.162 177.476 -1.314 RESID 21 (K): CA 59.096 59.096 58.638 0.458 RESID 21 (K): CB 31.900 31.900 32.503 -0.603 RESID 21 (K): H 7.196 7.196 7.721 -0.525 RESID 22 (E): N 115.840 115.840 117.957 -2.117 RESID 22 (E): HA 4.667 4.667 4.481 0.186 RESID 22 (E): C 176.511 176.511 176.273 0.238 RESID 22 (E): CA 53.781 53.781 54.951 -1.170 RESID 22 (E): CB 32.641 32.641 29.356 3.285 RESID 22 (E): H 9.363 9.363 7.633 1.730 RESID 23 (G): N 111.558 111.558 110.655 0.903 RESID 23 (G): CA 45.500 45.500 45.398 0.102 RESID 23 (G): H 7.710 7.710 7.993 -0.283 RESID 24 (D): HA 4.408 4.408 4.388 0.020 RESID 24 (D): C 173.495 173.495 176.845 -3.350 RESID 24 (D): CA 54.717 54.717 55.170 -0.453 RESID 24 (D): CB 42.060 42.060 39.430 2.630 RESID 25 (K): HA 4.287 4.287 3.907 0.380 RESID 25 (K): CA 57.529 57.529 59.100 -1.571 RESID 25 (K): CB 30.909 30.909 32.415 -1.506 RESID 26 (Y): N 119.467 119.467 114.552 4.915 RESID 26 (Y): HA 4.711 4.711 4.555 0.156 RESID 26 (Y): C 179.682 179.682 176.038 3.644 RESID 26 (Y): CA 55.824 55.824 60.296 -4.472 RESID 26 (Y): CB 37.671 37.671 38.499 -0.828 RESID 26 (Y): H 9.377 9.377 8.591 0.786 RESID 27 (K): N 114.770 114.770 118.611 -3.841 RESID 27 (K): HA 5.122 5.122 4.662 0.460 RESID 27 (K): C 178.721 178.721 175.273 3.448 RESID 27 (K): CA 54.727 54.727 54.821 -0.094 RESID 27 (K): CB 38.489 38.489 35.203 3.286 RESID 27 (K): H 7.100 7.100 7.723 -0.623 RESID 28 (L): N 125.858 125.858 126.068 -0.210 RESID 28 (L): HA 5.183 5.183 4.932 0.251 RESID 28 (L): C 177.490 177.490 175.457 2.033 RESID 28 (L): CA 52.333 52.333 53.549 -1.216 RESID 28 (L): CB 42.586 42.586 45.211 -2.625 RESID 28 (L): H 9.750 9.750 8.349 1.401 RESID 29 (S): N 120.926 120.926 119.456 1.470 RESID 29 (S): HA 4.560 4.560 4.742 -0.182 RESID 29 (S): C 178.943 178.943 175.544 3.399 RESID 29 (S): CA 55.907 55.907 55.785 0.123 RESID 29 (S): CB 65.035 65.035 65.401 -0.366 RESID 29 (S): H 9.907 9.907 7.953 1.954 RESID 30 (K): N 120.263 120.263 126.353 -6.090 RESID 30 (K): HA 3.851 3.851 3.965 -0.114 RESID 30 (K): C 175.519 175.519 178.309 -2.790 RESID 30 (K): CA 60.660 60.660 60.304 0.356 RESID 30 (K): CB 31.738 31.738 32.396 -0.658 RESID 30 (K): H 8.838 8.838 8.963 -0.125 RESID 31 (K): N 118.292 118.292 117.899 0.393 RESID 31 (K): HA 3.922 3.922 4.016 -0.094 RESID 31 (K): C 174.664 174.664 178.999 -4.335 RESID 31 (K): CA 59.298 59.298 59.572 -0.274 RESID 31 (K): CB 32.665 32.665 32.219 0.446 RESID 31 (K): H 7.903 7.903 7.924 -0.021 RESID 32 (E): N 119.243 119.243 118.797 0.446 RESID 32 (E): HA 3.907 3.907 4.019 -0.112 RESID 32 (E): C 174.836 174.836 178.911 -4.075 RESID 32 (E): CA 58.316 58.316 59.217 -0.901 RESID 32 (E): CB 30.877 30.877 29.514 1.363 RESID 32 (E): H 7.499 7.499 7.484 0.015 RESID 33 (L): N 119.432 119.432 119.474 -0.042 RESID 33 (L): HA 3.918 3.918 4.156 -0.238 RESID 33 (L): C 175.740 175.740 178.031 -2.291 RESID 33 (L): CA 57.269 57.269 57.438 -0.169 RESID 33 (L): CB 40.981 40.981 41.189 -0.208 RESID 33 (L): H 9.062 9.062 8.330 0.732 RESID 34 (K): N 119.090 119.090 120.782 -1.692 RESID 34 (K): HA 3.654 3.654 3.824 -0.170 RESID 34 (K): C 175.916 175.916 178.382 -2.466 RESID 34 (K): CA 60.284 60.284 60.341 -0.057 RESID 34 (K): CB 31.400 31.400 32.130 -0.730 RESID 34 (K): H 8.236 8.236 8.468 -0.232 RESID 35 (E): N 117.482 117.482 119.071 -1.589 RESID 35 (E): HA 3.997 3.997 4.063 -0.066 RESID 35 (E): C 174.549 174.549 178.679 -4.130 RESID 35 (E): CA 59.229 59.229 59.277 -0.048 RESID 35 (E): CB 28.833 28.833 29.036 -0.203 RESID 35 (E): H 7.734 7.734 7.660 0.074 RESID 36 (L): N 124.601 124.601 119.116 5.485 RESID 36 (L): HA 2.688 2.688 3.808 -1.120 RESID 36 (L): C 174.780 174.780 178.860 -4.080 RESID 36 (L): CA 59.327 59.327 57.877 1.450 RESID 36 (L): CB 41.635 41.635 41.044 0.591 RESID 36 (L): H 8.308 8.308 7.233 1.075 RESID 37 (L): N 118.901 118.901 119.296 -0.395 RESID 37 (L): HA 3.733 3.733 3.976 -0.243 RESID 37 (L): C 174.771 174.771 179.677 -4.906 RESID 37 (L): CA 57.913 57.913 57.887 0.026 RESID 37 (L): CB 41.286 41.286 41.340 -0.054 RESID 37 (L): H 8.663 8.663 8.327 0.336 RESID 38 (Q): N 114.582 114.582 119.080 -4.498 RESID 38 (Q): HA 3.957 3.957 4.022 -0.065 RESID 38 (Q): C 175.747 175.747 177.740 -1.993 RESID 38 (Q): CA 58.171 58.171 59.021 -0.850 RESID 38 (Q): CB 28.629 28.629 28.968 -0.339 RESID 38 (Q): H 8.507 8.507 8.251 0.256 RESID 39 (T): N 110.227 110.227 113.706 -3.479 RESID 39 (T): HA 4.252 4.252 3.772 0.480 RESID 39 (T): C 176.966 176.966 175.771 1.195 RESID 39 (T): CA 64.485 64.485 65.730 -1.245 RESID 39 (T): CB 69.254 69.254 68.929 0.325 RESID 39 (T): H 7.845 7.845 7.889 -0.044 RESID 40 (E): N 117.400 117.400 120.121 -2.721 RESID 40 (E): HA 4.150 4.150 4.131 0.019 RESID 40 (E): C 177.343 177.343 176.862 0.481 RESID 40 (E): CA 56.569 56.569 58.213 -1.644 RESID 40 (E): CB 29.581 29.581 30.277 -0.696 RESID 40 (E): H 8.460 8.460 8.002 0.458 RESID 41 (L): HA 5.027 5.027 4.624 0.403 RESID 41 (L): C 176.458 176.458 177.840 -1.382 RESID 41 (L): CA 52.435 52.435 53.909 -1.474 RESID 41 (L): CB 43.307 43.307 41.726 1.581 RESID 42 (S): N 116.528 116.528 121.199 -4.671 RESID 42 (S): HA 4.062 4.062 4.384 -0.322 RESID 42 (S): CA 61.213 61.213 61.234 -0.021 RESID 42 (S): CB 62.378 62.378 63.064 -0.686 RESID 42 (S): H 8.246 8.246 9.097 -0.851 RESID 43 (G): N 111.367 111.367 108.527 2.840 RESID 43 (G): C 177.750 177.750 175.871 1.879 RESID 43 (G): CA 45.738 45.738 46.218 -0.480 RESID 43 (G): H 8.850 8.850 8.657 0.193 RESID 44 (F): N 122.213 122.213 121.778 0.435 RESID 44 (F): HA 4.363 4.363 4.114 0.249 RESID 44 (F): C 176.428 176.428 177.187 -0.759 RESID 44 (F): CA 59.513 59.513 59.415 0.098 RESID 44 (F): CB 39.332 39.332 37.992 1.340 RESID 44 (F): H 7.936 7.936 8.046 -0.110 RESID 45 (L): N 119.395 119.395 120.502 -1.107 RESID 45 (L): HA 4.031 4.031 3.388 0.643 RESID 45 (L): C 177.212 177.212 178.456 -1.244 RESID 45 (L): CA 57.368 57.368 56.897 0.471 RESID 45 (L): CB 40.041 40.041 40.849 -0.808 RESID 45 (L): H 8.133 8.133 6.688 1.445 RESID 46 (D): N 117.384 117.384 116.688 0.696 RESID 46 (D): HA 4.382 4.382 4.712 -0.330 RESID 46 (D): C 176.684 176.684 176.630 0.054 RESID 46 (D): CA 55.312 55.312 54.696 0.616 RESID 46 (D): CB 40.540 40.540 40.451 0.089 RESID 46 (D): H 8.139 8.139 8.178 -0.039 RESID 47 (A): N 121.052 121.052 122.384 -1.332 RESID 47 (A): HA 4.164 4.164 4.374 -0.210 RESID 47 (A): CA 52.545 52.545 54.532 -1.987 RESID 47 (A): CB 18.349 18.349 18.754 -0.405 RESID 47 (A): H 7.637 7.637 7.662 -0.025 RESID 48 (Q): N 116.271 116.271 117.919 -1.648 RESID 48 (Q): HA 4.140 4.140 4.021 0.119 RESID 48 (Q): CA 54.979 54.979 58.636 -3.657 RESID 48 (Q): CB 28.071 28.071 28.273 -0.203 RESID 48 (Q): H 7.661 7.661 8.372 -0.711 RESID 49 (K): HA 4.129 4.129 4.076 0.053 RESID 49 (K): C 177.345 177.345 177.895 -0.550 RESID 49 (K): CA 56.247 56.247 58.882 -2.635 RESID 49 (K): CB 31.780 31.780 32.494 -0.714 RESID 50 (D): N 118.526 118.526 116.237 2.289 RESID 50 (D): HA 4.657 4.657 4.711 -0.054 RESID 50 (D): C 177.422 177.422 177.437 -0.015 RESID 50 (D): CA 53.834 53.834 53.123 0.710 RESID 50 (D): CB 41.689 41.689 40.269 1.420 RESID 50 (D): H 7.975 7.975 7.778 0.197 RESID 51 (V): N 120.868 120.868 121.773 -0.905 RESID 51 (V): HA 3.980 3.980 3.676 0.304 RESID 51 (V): C 177.212 177.212 177.184 0.028 RESID 51 (V): CA 63.349 63.349 66.343 -2.994 RESID 51 (V): CB 31.736 31.736 32.108 -0.372 RESID 51 (V): H 8.225 8.225 7.341 0.884 RESID 52 (D): N 121.054 121.054 119.532 1.522 RESID 52 (D): HA 4.778 4.778 4.327 0.451 RESID 52 (D): C 176.912 176.912 177.633 -0.721 RESID 52 (D): CA 53.389 53.389 56.854 -3.465 RESID 52 (D): CB 40.072 40.072 40.270 -0.198 RESID 52 (D): H 8.403 8.403 8.625 -0.222 RESID 53 (A): N 123.449 123.449 122.200 1.249 RESID 53 (A): HA 3.937 3.937 4.095 -0.158 RESID 53 (A): C 174.124 174.124 179.515 -5.391 RESID 53 (A): CA 54.963 54.963 54.759 0.204 RESID 53 (A): CB 18.873 18.873 18.302 0.571 RESID 53 (A): H 7.757 7.757 7.868 -0.111 RESID 54 (V): N 116.105 116.105 118.872 -2.767 RESID 54 (V): HA 3.458 3.458 3.505 -0.047 RESID 54 (V): C 176.953 176.953 177.626 -0.673 RESID 54 (V): CA 65.895 65.895 66.680 -0.785 RESID 54 (V): CB 30.580 30.580 31.441 -0.861 RESID 54 (V): H 8.281 8.281 8.021 0.260 RESID 55 (D): N 120.466 120.466 119.732 0.734 RESID 55 (D): HA 4.165 4.165 4.441 -0.276 RESID 55 (D): C 174.997 174.997 179.380 -4.383 RESID 55 (D): CA 57.200 57.200 57.199 0.001 RESID 55 (D): CB 40.520 40.520 40.072 0.448 RESID 55 (D): H 7.667 7.667 8.205 -0.538 RESID 56 (K): N 119.065 119.065 120.893 -1.828 RESID 56 (K): HA 3.979 3.979 4.046 -0.067 RESID 56 (K): C 174.602 174.602 178.936 -4.334 RESID 56 (K): CA 58.545 58.545 59.151 -0.606 RESID 56 (K): CB 31.600 31.600 32.537 -0.937 RESID 56 (K): H 7.628 7.628 7.304 0.324 RESID 57 (V): N 119.756 119.756 119.570 0.186 RESID 57 (V): HA 3.727 3.727 3.720 0.007 RESID 57 (V): C 175.782 175.782 178.088 -2.306 RESID 57 (V): CA 65.599 65.599 66.073 -0.474 RESID 57 (V): CB 31.247 31.247 31.736 -0.489 RESID 57 (V): H 7.920 7.920 8.234 -0.314 RESID 58 (M): N 118.541 118.541 119.305 -0.764 RESID 58 (M): HA 3.936 3.936 4.140 -0.204 RESID 58 (M): C 176.330 176.330 177.523 -1.193 RESID 58 (M): CA 58.620 58.620 57.933 0.687 RESID 58 (M): CB 32.002 32.002 32.007 -0.005 RESID 58 (M): H 8.426 8.426 8.338 0.088 RESID 59 (K): N 116.084 116.084 117.979 -1.895 RESID 59 (K): HA 3.936 3.936 3.967 -0.031 RESID 59 (K): C 176.918 176.918 178.091 -1.173 RESID 59 (K): CA 58.674 58.674 59.478 -0.804 RESID 59 (K): CB 32.602 32.602 31.900 0.702 RESID 59 (K): H 7.623 7.623 7.519 0.104 RESID 60 (E): N 117.227 117.227 116.649 0.578 RESID 60 (E): HA 4.055 4.055 4.154 -0.099 RESID 60 (E): C 175.146 175.146 178.351 -3.205 RESID 60 (E): CA 58.031 58.031 57.721 0.310 RESID 60 (E): CB 29.315 29.315 29.611 -0.296 RESID 60 (E): H 7.592 7.592 7.632 -0.040 RESID 61 (L): N 116.051 116.051 117.859 -1.808 RESID 61 (L): HA 4.363 4.363 4.149 0.214 RESID 61 (L): CA 54.859 54.859 56.830 -1.971 RESID 61 (L): CB 43.577 43.577 42.354 1.223 RESID 61 (L): H 8.045 8.045 7.340 0.705 RESID 62 (D): N 116.891 116.891 117.255 -0.364 RESID 62 (D): HA 4.700 4.700 4.881 -0.181 RESID 62 (D): C 176.806 176.806 176.293 0.513 RESID 62 (D): CA 53.116 53.116 53.399 -0.283 RESID 62 (D): CB 38.651 38.651 40.187 -1.536 RESID 62 (D): H 8.008 8.008 8.044 -0.036 RESID 63 (E): N 129.185 129.185 125.675 3.510 RESID 63 (E): HA 4.054 4.054 4.056 -0.002 RESID 63 (E): C 175.826 175.826 177.800 -1.974 RESID 63 (E): CA 58.318 58.318 58.477 -0.159 RESID 63 (E): CB 30.218 30.218 29.935 0.283 RESID 63 (E): H 8.347 8.347 8.092 0.255 RESID 64 (N): N 112.618 112.618 116.291 -3.673 RESID 64 (N): HA 4.748 4.748 4.529 0.219 RESID 64 (N): C 176.855 176.855 176.055 0.800 RESID 64 (N): CA 51.626 51.626 54.332 -2.706 RESID 64 (N): CB 36.873 36.873 38.878 -2.005 RESID 64 (N): H 7.978 7.978 8.038 -0.060 RESID 65 (G): N 109.111 109.111 106.908 2.203 RESID 65 (G): C 178.426 178.426 174.673 3.753 RESID 65 (G): CA 47.039 47.039 45.527 1.512 RESID 65 (G): H 7.543 7.543 8.214 -0.671 RESID 66 (D): N 119.205 119.205 121.856 -2.651 RESID 66 (D): HA 4.541 4.541 4.471 0.070 RESID 66 (D): C 176.015 176.015 177.795 -1.780 RESID 66 (D): CA 52.839 52.839 54.307 -1.468 RESID 66 (D): CB 39.876 39.876 40.936 -1.060 RESID 66 (D): H 8.113 8.113 8.030 0.083 RESID 67 (G): N 113.254 113.254 108.015 5.239 RESID 67 (G): C 180.780 180.780 173.806 6.974 RESID 67 (G): CA 45.213 45.213 44.817 0.396 RESID 67 (G): H 10.267 10.267 9.178 1.089 RESID 68 (E): N 116.975 116.975 120.083 -3.108 RESID 68 (E): HA 4.810 4.810 4.615 0.195 RESID 68 (E): C 178.130 178.130 174.722 3.408 RESID 68 (E): CA 54.130 54.130 54.998 -0.868 RESID 68 (E): CB 35.752 35.752 33.658 2.094 RESID 68 (E): H 7.714 7.714 8.859 -1.145 RESID 69 (V): N 125.146 125.146 122.196 2.950 RESID 69 (V): HA 5.249 5.249 4.709 0.540 RESID 69 (V): C 177.413 177.413 175.022 2.391 RESID 69 (V): CA 60.702 60.702 61.399 -0.697 RESID 69 (V): CB 33.487 33.487 33.367 0.119 RESID 69 (V): H 9.389 9.389 7.864 1.525 RESID 70 (D): N 129.202 129.202 125.232 3.970 RESID 70 (D): HA 5.169 5.169 5.115 0.054 RESID 70 (D): C 178.332 178.332 176.908 1.424 RESID 70 (D): CA 52.145 52.145 52.321 -0.175 RESID 70 (D): CB 41.097 41.097 43.739 -2.642 RESID 70 (D): H 9.109 9.109 8.862 0.247 RESID 71 (F): N 118.298 118.298 123.492 -5.194 RESID 71 (F): HA 2.927 2.927 3.726 -0.799 RESID 71 (F): C 176.763 176.763 176.652 0.111 RESID 71 (F): CA 63.051 63.051 62.196 0.855 RESID 71 (F): CB 38.989 38.989 39.096 -0.107 RESID 71 (F): H 8.938 8.938 8.771 0.167 RESID 72 (Q): N 116.762 116.762 118.047 -1.285 RESID 72 (Q): HA 3.694 3.694 3.776 -0.082 RESID 72 (Q): C 175.208 175.208 178.110 -2.902 RESID 72 (Q): CA 59.219 59.219 59.820 -0.601 RESID 72 (Q): CB 27.806 27.806 28.005 -0.199 RESID 72 (Q): H 7.997 7.997 8.722 -0.725 RESID 73 (E): N 120.146 120.146 119.493 0.653 RESID 73 (E): HA 4.096 4.096 3.974 0.122 RESID 73 (E): C 174.746 174.746 178.841 -4.095 RESID 73 (E): CA 58.104 58.104 59.403 -1.299 RESID 73 (E): CB 29.846 29.846 29.392 0.454 RESID 73 (E): H 8.289 8.289 7.573 0.716 RESID 74 (Y): N 121.506 121.506 121.421 0.085 RESID 74 (Y): HA 4.113 4.113 4.111 0.002 RESID 74 (Y): C 176.925 176.925 177.319 -0.394 RESID 74 (Y): CA 59.101 59.101 60.833 -1.732 RESID 74 (Y): CB 37.372 37.372 38.365 -0.993 RESID 74 (Y): H 8.324 8.324 8.332 -0.008 RESID 75 (V): N 120.725 120.725 118.672 2.053 RESID 75 (V): HA 2.873 2.873 2.949 -0.076 RESID 75 (V): C 176.738 176.738 177.579 -0.841 RESID 75 (V): CA 65.880 65.880 66.926 -1.046 RESID 75 (V): CB 31.000 31.000 31.258 -0.258 RESID 75 (V): H 8.074 8.074 7.960 0.114 RESID 76 (V): N 120.118 120.118 119.459 0.659 RESID 76 (V): HA 3.420 3.420 3.480 -0.060 RESID 76 (V): C 174.620 174.620 177.798 -3.178 RESID 76 (V): CA 66.409 66.409 66.484 -0.075 RESID 76 (V): CB 30.776 30.776 31.590 -0.814 RESID 76 (V): H 7.119 7.119 7.182 -0.063 RESID 77 (L): N 120.709 120.709 120.844 -0.135 RESID 77 (L): HA 4.030 4.030 4.011 0.019 RESID 77 (L): C 175.943 175.943 178.571 -2.628 RESID 77 (L): CA 56.940 56.940 58.254 -1.314 RESID 77 (L): CB 41.108 41.108 41.799 -0.691 RESID 77 (L): H 6.865 6.865 7.908 -1.043 RESID 78 (V): N 116.930 116.930 116.375 0.555 RESID 78 (V): HA 3.140 3.140 3.730 -0.590 RESID 78 (V): C 174.150 174.150 177.713 -3.563 RESID 78 (V): CA 66.378 66.378 65.041 1.337 RESID 78 (V): CB 30.229 30.229 30.023 0.207 RESID 78 (V): H 7.539 7.539 7.986 -0.447 RESID 79 (A): N 124.551 124.551 123.193 1.358 RESID 79 (A): HA 3.692 3.692 3.902 -0.210 RESID 79 (A): C 175.111 175.111 179.234 -4.123 RESID 79 (A): CA 55.492 55.492 55.277 0.215 RESID 79 (A): CB 17.463 17.463 17.986 -0.523 RESID 79 (A): H 8.918 8.918 8.206 0.712 RESID 80 (A): N 120.223 120.223 120.973 -0.750 RESID 80 (A): HA 4.065 4.065 4.132 -0.067 RESID 80 (A): C 171.473 171.473 179.306 -7.833 RESID 80 (A): CA 54.926 54.926 54.616 0.310 RESID 80 (A): CB 17.426 17.426 18.424 -0.997 RESID 80 (A): H 7.760 7.760 7.974 -0.214 RESID 81 (L): N 119.090 119.090 119.705 -0.615 RESID 81 (L): HA 4.088 4.088 4.073 0.015 RESID 81 (L): C 174.008 174.008 178.764 -4.756 RESID 81 (L): CA 57.657 57.657 57.874 -0.217 RESID 81 (L): CB 42.231 42.231 41.734 0.496 RESID 81 (L): H 8.542 8.542 8.060 0.482 RESID 82 (T): N 119.585 119.585 114.034 5.551 RESID 82 (T): HA 4.332 4.332 4.047 0.285 RESID 82 (T): C 176.758 176.758 176.773 -0.015 RESID 82 (T): CA 67.286 67.286 65.538 1.748 RESID 82 (T): CB 68.127 68.127 68.558 -0.431 RESID 82 (T): H 8.421 8.421 8.073 0.348 RESID 83 (V): N 121.934 121.934 120.768 1.166 RESID 83 (V): HA 3.715 3.715 3.703 0.012 RESID 83 (V): C 175.556 175.556 177.797 -2.241 RESID 83 (V): CA 66.903 66.903 66.539 0.364 RESID 83 (V): CB 31.546 31.546 31.288 0.258 RESID 83 (V): H 8.077 8.077 7.453 0.624 RESID 84 (A): N 121.367 121.367 122.718 -1.351 RESID 84 (A): HA 4.201 4.201 4.056 0.145 RESID 84 (A): C 173.936 173.936 179.656 -5.720 RESID 84 (A): CA 55.280 55.280 55.359 -0.079 RESID 84 (A): CB 17.607 17.607 18.112 -0.505 RESID 84 (A): H 7.835 7.835 8.473 -0.638 RESID 85 (C): N 116.731 116.731 116.606 0.125 RESID 85 (C): HA 4.237 4.237 4.322 -0.085 RESID 85 (C): CA 56.651 56.651 63.236 -6.585 RESID 85 (C): CB 38.970 38.970 26.261 12.709 RESID 85 (C): H 8.244 8.244 8.024 0.220 RESID 86 (N): HA 4.383 4.383 4.507 -0.124 RESID 86 (N): CA 54.979 54.979 56.373 -1.394 RESID 86 (N): CB 40.491 40.491 38.490 2.001 RESID 87 (N): N 120.372 120.372 119.025 1.347 RESID 87 (N): HA 4.397 4.397 4.651 -0.254 RESID 87 (N): CA 54.969 54.969 56.047 -1.078 RESID 87 (N): CB 37.388 37.388 37.965 -0.577 RESID 87 (N): H 7.539 7.539 7.782 -0.243 RESID 88 (F): N 118.684 118.684 119.561 -0.877 RESID 88 (F): HA 4.372 4.372 4.248 0.124 RESID 88 (F): C 177.050 177.050 177.718 -0.668 RESID 88 (F): CA 59.373 59.373 61.553 -2.180 RESID 88 (F): CB 39.019 39.019 38.505 0.513 RESID 88 (F): H 7.862 7.862 8.381 -0.519 RESID 89 (F): N 118.515 118.515 120.843 -2.328 RESID 89 (F): HA 4.288 4.288 4.070 0.218 RESID 89 (F): CA 59.258 59.258 61.849 -2.591 RESID 89 (F): CB 39.232 39.232 38.869 0.363 RESID 89 (F): H 7.898 7.898 7.783 0.115 RESID 90 (W): N 118.964 118.964 117.978 0.986 RESID 90 (W): HA 4.485 4.485 4.334 0.151 RESID 90 (W): C 174.481 174.481 178.392 -3.911 RESID 90 (W): CA 57.371 57.371 59.190 -1.819 RESID 90 (W): CB 29.276 29.276 29.462 -0.186 RESID 90 (W): H 7.773 7.773 7.599 0.174 RESID 91 (E): N 120.150 120.150 116.949 3.201 RESID 91 (E): HA 4.057 4.057 4.156 -0.099 RESID 91 (E): CA 57.977 57.977 57.536 0.441 RESID 91 (E): CB 30.094 30.094 29.903 0.191 RESID 91 (E): H 7.812 7.812 7.660 0.152 RESID 92 (N): HA 4.668 4.668 4.284 0.384 RESID 92 (N): C 175.577 175.577 174.684 0.893 RESID 92 (N): CA 52.806 52.806 53.739 -0.933 RESID 92 (N): CB 38.795 38.795 37.161 1.634 N HA C CA CB H RESID 3 (E): 1.467 0.058 -5.144 1.066 -0.773 0.604 RESID 4 (L): 1.021 0.061 ----- 0.573 0.130 0.758 RESID 5 (E): ----- 0.005 -4.671 -0.075 -0.255 ----- RESID 6 (T): 0.752 -0.047 0.730 -0.243 0.054 0.780 RESID 7 (A): 1.125 0.010 -5.884 -0.103 -0.772 0.760 RESID 8 (M): 0.554 0.136 -3.245 2.398 -6.264 0.516 RESID 9 (E): -1.129 -0.147 -4.694 -0.137 -0.606 0.145 RESID 10 (T): 2.299 -0.054 1.126 1.118 -0.728 0.082 RESID 11 (L): -3.107 -0.409 ----- 0.360 0.370 0.573 RESID 12 (I): -0.349 0.791 -2.693 -0.347 1.535 0.060 RESID 13 (N): 3.248 -0.074 -3.399 -0.324 -0.631 0.453 RESID 14 (V): 0.633 -0.049 -1.905 -0.754 0.229 0.572 RESID 15 (F): -4.393 -0.509 -0.941 0.042 -0.103 -1.669 RESID 16 (H): -3.587 0.591 -1.864 -1.560 -1.150 -0.599 RESID 17 (A): 1.452 0.073 -5.214 -1.349 -0.754 -0.272 RESID 18 (H): -3.216 0.159 -0.836 -2.385 2.264 -1.454 RESID 19 (S): -1.680 -0.541 -0.531 0.429 -1.649 0.206 RESID 20 (G): 1.712 ----- 4.155 -1.312 ----- -0.416 RESID 21 (K): 1.353 -0.102 -1.314 0.458 -0.603 -0.525 RESID 22 (E): -2.117 0.186 0.238 -1.170 3.285 1.730 RESID 23 (G): 0.903 ----- ----- 0.102 ----- -0.283 RESID 24 (D): ----- 0.020 -3.350 -0.453 2.630 ----- RESID 25 (K): ----- 0.380 ----- -1.571 -1.506 ----- RESID 26 (Y): 4.915 0.156 3.644 -4.472 -0.828 0.786 RESID 27 (K): -3.841 0.460 3.448 -0.094 3.286 -0.623 RESID 28 (L): -0.210 0.251 2.033 -1.216 -2.625 1.401 RESID 29 (S): 1.470 -0.182 3.399 0.123 -0.366 1.954 RESID 30 (K): -6.090 -0.114 -2.790 0.356 -0.658 -0.125 RESID 31 (K): 0.393 -0.094 -4.335 -0.274 0.446 -0.021 RESID 32 (E): 0.446 -0.112 -4.075 -0.901 1.363 0.015 RESID 33 (L): -0.042 -0.238 -2.291 -0.169 -0.208 0.732 RESID 34 (K): -1.692 -0.170 -2.466 -0.057 -0.730 -0.232 RESID 35 (E): -1.589 -0.066 -4.130 -0.048 -0.203 0.074 RESID 36 (L): 5.485 -1.120 -4.080 1.450 0.591 1.075 RESID 37 (L): -0.395 -0.243 -4.906 0.026 -0.054 0.336 RESID 38 (Q): -4.498 -0.065 -1.993 -0.850 -0.339 0.256 RESID 39 (T): -3.479 0.480 1.195 -1.245 0.325 -0.044 RESID 40 (E): -2.721 0.019 0.481 -1.644 -0.696 0.458 RESID 41 (L): ----- 0.403 -1.382 -1.474 1.581 ----- RESID 42 (S): -4.671 -0.322 ----- -0.021 -0.686 -0.851 RESID 43 (G): 2.840 ----- 1.879 -0.480 ----- 0.193 RESID 44 (F): 0.435 0.249 -0.759 0.098 1.340 -0.110 RESID 45 (L): -1.107 0.643 -1.244 0.471 -0.808 1.445 RESID 46 (D): 0.696 -0.330 0.054 0.616 0.089 -0.039 RESID 47 (A): -1.332 -0.210 ----- -1.987 -0.405 -0.025 RESID 48 (Q): -1.648 0.119 ----- -3.657 -0.203 -0.711 RESID 49 (K): ----- 0.053 -0.550 -2.635 -0.714 ----- RESID 50 (D): 2.289 -0.054 -0.015 0.710 1.420 0.197 RESID 51 (V): -0.905 0.304 0.028 -2.994 -0.372 0.884 RESID 52 (D): 1.522 0.451 -0.721 -3.465 -0.198 -0.222 RESID 53 (A): 1.249 -0.158 -5.391 0.204 0.571 -0.111 RESID 54 (V): -2.767 -0.047 -0.673 -0.785 -0.861 0.260 RESID 55 (D): 0.734 -0.276 -4.383 0.001 0.448 -0.538 RESID 56 (K): -1.828 -0.067 -4.334 -0.606 -0.937 0.324 RESID 57 (V): 0.186 0.007 -2.306 -0.474 -0.489 -0.314 RESID 58 (M): -0.764 -0.204 -1.193 0.687 -0.005 0.088 RESID 59 (K): -1.895 -0.031 -1.173 -0.804 0.702 0.104 RESID 60 (E): 0.578 -0.099 -3.205 0.310 -0.296 -0.040 RESID 61 (L): -1.808 0.214 ----- -1.971 1.223 0.705 RESID 62 (D): -0.364 -0.181 0.513 -0.283 -1.536 -0.036 RESID 63 (E): 3.510 -0.002 -1.974 -0.159 0.283 0.255 RESID 64 (N): -3.673 0.219 0.800 -2.706 -2.005 -0.060 RESID 65 (G): 2.203 ----- 3.753 1.512 ----- -0.671 RESID 66 (D): -2.651 0.070 -1.780 -1.468 -1.060 0.083 RESID 67 (G): 5.239 ----- 6.974 0.396 ----- 1.089 RESID 68 (E): -3.108 0.195 3.408 -0.868 2.094 -1.145 RESID 69 (V): 2.950 0.540 2.391 -0.697 0.119 1.525 RESID 70 (D): 3.970 0.054 1.424 -0.175 -2.642 0.247 RESID 71 (F): -5.194 -0.799 0.111 0.855 -0.107 0.167 RESID 72 (Q): -1.285 -0.082 -2.902 -0.601 -0.199 -0.725 RESID 73 (E): 0.653 0.122 -4.095 -1.299 0.454 0.716 RESID 74 (Y): 0.085 0.002 -0.394 -1.732 -0.993 -0.008 RESID 75 (V): 2.053 -0.076 -0.841 -1.046 -0.258 0.114 RESID 76 (V): 0.659 -0.060 -3.178 -0.075 -0.814 -0.063 RESID 77 (L): -0.135 0.019 -2.628 -1.314 -0.691 -1.043 RESID 78 (V): 0.555 -0.590 -3.563 1.337 0.207 -0.447 RESID 79 (A): 1.358 -0.210 -4.123 0.215 -0.523 0.712 RESID 80 (A): -0.750 -0.067 -7.833 0.310 -0.997 -0.214 RESID 81 (L): -0.615 0.015 -4.756 -0.217 0.496 0.482 RESID 82 (T): 5.551 0.285 -0.015 1.748 -0.431 0.348 RESID 83 (V): 1.166 0.012 -2.241 0.364 0.258 0.624 RESID 84 (A): -1.351 0.145 -5.720 -0.079 -0.505 -0.638 RESID 85 (C): 0.125 -0.085 ----- -6.585 12.709 0.220 RESID 86 (N): ----- -0.124 ----- -1.394 2.001 ----- RESID 87 (N): 1.347 -0.254 ----- -1.078 -0.577 -0.243 RESID 88 (F): -0.877 0.124 -0.668 -2.180 0.513 -0.519 RESID 89 (F): -2.328 0.218 ----- -2.591 0.363 0.115 RESID 90 (W): 0.986 0.151 -3.911 -1.819 -0.186 0.174 RESID 91 (E): 3.201 -0.099 ----- 0.441 0.191 0.152 RESID 92 (N): ----- 0.384 0.893 -0.933 1.634 ----- DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 84 Average Difference: 0.112 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 96 Average Difference: -0.024 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 3.125 ppm Count: 78 Average Difference: 1.407 +/- 2.809 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 91 Average Difference: 0.612 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.875 ppm Count: 86 Average Difference: -0.039 +/- 1.886 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 84 Average Difference: -0.131 +/- 0.651 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.271 0.963 RESID 2 (S): HA 4.750 4.750 4.869 -0.119 RESID 2 (S): C 178.105 178.105 175.337 2.768 RESID 2 (S): CA 57.133 57.133 57.587 -0.454 RESID 2 (S): CB 64.624 64.624 65.830 -1.206 RESID 2 (S): H 9.007 9.007 8.387 0.620 RESID 3 (E): N 123.466 123.466 124.020 -0.554 RESID 3 (E): HA 4.139 4.139 4.079 0.060 RESID 3 (E): C 173.854 173.854 178.448 -4.594 RESID 3 (E): CA 60.110 60.110 59.156 0.954 RESID 3 (E): CB 28.900 28.900 29.628 -0.728 RESID 3 (E): H 9.436 9.436 8.971 0.465 RESID 4 (L): N 119.878 119.878 118.882 0.996 RESID 4 (L): HA 4.086 4.086 4.002 0.084 RESID 4 (L): CA 57.909 57.909 57.520 0.390 RESID 4 (L): CB 41.405 41.405 41.265 0.140 RESID 4 (L): H 8.891 8.891 8.145 0.746 RESID 5 (E): HA 4.011 4.011 3.985 0.026 RESID 5 (E): C 173.709 173.709 178.727 -5.018 RESID 5 (E): CA 59.596 59.596 59.388 0.208 RESID 5 (E): CB 29.055 29.055 29.474 -0.419 RESID 6 (T): N 116.614 116.614 116.764 -0.150 RESID 6 (T): HA 4.019 4.019 3.937 0.082 RESID 6 (T): C 176.965 176.965 176.362 0.603 RESID 6 (T): CA 66.175 66.175 66.706 -0.531 RESID 6 (T): CB 68.280 68.280 68.683 -0.403 RESID 6 (T): H 8.316 8.316 7.463 0.853 RESID 7 (A): N 126.118 126.118 124.874 1.244 RESID 7 (A): HA 4.136 4.136 4.146 -0.010 RESID 7 (A): C 173.544 173.544 179.478 -5.934 RESID 7 (A): CA 54.838 54.838 54.973 -0.135 RESID 7 (A): CB 17.450 17.450 18.407 -0.957 RESID 7 (A): H 8.167 8.167 7.634 0.533 RESID 8 (M): N 117.610 117.610 117.147 0.463 RESID 8 (M): HA 4.174 4.174 4.085 0.089 RESID 8 (M): C 175.513 175.513 178.919 -3.406 RESID 8 (M): CA 61.988 61.988 59.253 2.735 RESID 8 (M): CB 26.277 26.277 32.506 -6.229 RESID 8 (M): H 8.286 8.286 7.690 0.596 RESID 9 (E): N 117.751 117.751 118.476 -0.725 RESID 9 (E): HA 3.920 3.920 4.159 -0.239 RESID 9 (E): C 174.479 174.479 179.069 -4.590 RESID 9 (E): CA 59.419 59.419 59.138 0.281 RESID 9 (E): CB 29.014 29.014 29.340 -0.326 RESID 9 (E): H 8.055 8.055 8.096 -0.041 RESID 10 (T): N 117.936 117.936 114.495 3.441 RESID 10 (T): HA 4.083 4.083 4.121 -0.038 RESID 10 (T): C 177.781 177.781 176.713 1.068 RESID 10 (T): CA 66.869 66.869 66.268 0.601 RESID 10 (T): CB 67.663 67.663 68.661 -0.998 RESID 10 (T): H 8.398 8.398 8.277 0.121 RESID 11 (L): N 119.632 119.632 122.257 -2.625 RESID 11 (L): HA 3.956 3.956 4.355 -0.399 RESID 11 (L): CA 58.868 58.868 58.475 0.393 RESID 11 (L): CB 41.597 41.597 41.297 0.300 RESID 11 (L): H 8.134 8.134 7.572 0.562 RESID 12 (I): N 119.532 119.532 119.663 -0.131 RESID 12 (I): HA 3.968 3.968 3.270 0.698 RESID 12 (I): C 175.378 175.378 178.123 -2.745 RESID 12 (I): CA 65.372 65.372 65.696 -0.324 RESID 12 (I): CB 38.932 38.932 37.181 1.750 RESID 12 (I): H 7.751 7.751 7.683 0.068 RESID 13 (N): N 121.617 121.617 119.081 2.536 RESID 13 (N): HA 4.527 4.527 4.402 0.125 RESID 13 (N): C 174.457 174.457 177.811 -3.354 RESID 13 (N): CA 56.060 56.060 56.304 -0.244 RESID 13 (N): CB 37.657 37.657 38.700 -1.044 RESID 13 (N): H 9.012 9.012 8.408 0.604 RESID 14 (V): N 120.538 120.538 118.437 2.101 RESID 14 (V): HA 3.815 3.815 3.904 -0.089 RESID 14 (V): C 176.194 176.194 178.182 -1.988 RESID 14 (V): CA 66.080 66.080 65.468 0.612 RESID 14 (V): CB 31.571 31.571 31.167 0.404 RESID 14 (V): H 8.951 8.951 8.414 0.537 RESID 15 (F): N 117.397 117.397 123.177 -5.780 RESID 15 (F): HA 3.469 3.469 4.197 -0.728 RESID 15 (F): C 176.028 176.028 177.050 -1.022 RESID 15 (F): CA 62.163 62.163 62.910 -0.747 RESID 15 (F): CB 38.935 38.935 39.357 -0.422 RESID 15 (F): H 6.953 6.953 8.811 -1.858 RESID 16 (H): N 115.032 115.032 120.022 -4.990 RESID 16 (H): HA 4.836 4.836 4.205 0.631 RESID 16 (H): C 176.028 176.028 177.304 -1.276 RESID 16 (H): CA 58.017 58.017 59.628 -1.611 RESID 16 (H): CB 28.281 28.281 29.887 -1.607 RESID 16 (H): H 7.736 7.736 8.842 -1.106 RESID 17 (A): N 123.252 123.252 120.969 2.283 RESID 17 (A): HA 4.048 4.048 3.810 0.238 RESID 17 (A): C 174.507 174.507 179.536 -5.029 RESID 17 (A): CA 53.695 53.695 54.946 -1.251 RESID 17 (A): CB 17.354 17.354 17.974 -0.619 RESID 17 (A): H 8.070 8.070 8.031 0.039 RESID 18 (H): N 113.812 113.812 117.244 -3.432 RESID 18 (H): HA 4.390 4.390 4.159 0.231 RESID 18 (H): C 177.747 177.747 178.583 -0.836 RESID 18 (H): CA 56.935 56.935 59.390 -2.455 RESID 18 (H): CB 32.140 32.140 29.585 2.555 RESID 18 (H): H 7.043 7.043 8.012 -0.969 RESID 19 (S): N 113.634 113.634 115.475 -1.841 RESID 19 (S): HA 3.673 3.673 4.090 -0.417 RESID 19 (S): C 176.511 176.511 176.935 -0.424 RESID 19 (S): CA 60.926 60.926 60.941 -0.015 RESID 19 (S): CB 60.919 60.919 62.590 -1.671 RESID 19 (S): H 8.489 8.489 8.106 0.383 RESID 20 (G): N 111.572 111.572 108.842 2.730 RESID 20 (G): C 179.798 179.798 175.506 4.292 RESID 20 (G): CA 45.092 45.092 46.373 -1.281 RESID 20 (G): H 7.734 7.734 8.130 -0.396 RESID 21 (K): N 122.204 122.204 121.099 1.105 RESID 21 (K): HA 3.924 3.924 4.068 -0.144 RESID 21 (K): C 176.162 176.162 176.822 -0.660 RESID 21 (K): CA 59.096 59.096 58.644 0.452 RESID 21 (K): CB 31.900 31.900 32.732 -0.832 RESID 21 (K): H 7.196 7.196 7.579 -0.383 RESID 22 (E): N 115.840 115.840 117.706 -1.866 RESID 22 (E): HA 4.667 4.667 4.479 0.188 RESID 22 (E): C 176.511 176.511 176.338 0.173 RESID 22 (E): CA 53.781 53.781 54.654 -0.873 RESID 22 (E): CB 32.641 32.641 29.172 3.469 RESID 22 (E): H 9.363 9.363 7.518 1.845 RESID 23 (G): N 111.558 111.558 110.613 0.945 RESID 23 (G): CA 45.500 45.500 45.447 0.053 RESID 23 (G): H 7.710 7.710 7.995 -0.285 RESID 24 (D): HA 4.408 4.408 4.404 0.004 RESID 24 (D): C 173.495 173.495 176.725 -3.230 RESID 24 (D): CA 54.717 54.717 54.788 -0.071 RESID 24 (D): CB 42.060 42.060 39.580 2.480 RESID 25 (K): HA 4.287 4.287 3.855 0.432 RESID 25 (K): CA 57.529 57.529 59.330 -1.801 RESID 25 (K): CB 30.909 30.909 32.397 -1.488 RESID 26 (Y): N 119.467 119.467 114.754 4.713 RESID 26 (Y): HA 4.711 4.711 4.521 0.190 RESID 26 (Y): C 179.682 179.682 176.099 3.583 RESID 26 (Y): CA 55.824 55.824 60.068 -4.244 RESID 26 (Y): CB 37.671 37.671 38.464 -0.793 RESID 26 (Y): H 9.377 9.377 8.459 0.918 RESID 27 (K): N 114.770 114.770 118.594 -3.824 RESID 27 (K): HA 5.122 5.122 4.680 0.442 RESID 27 (K): C 178.721 178.721 175.055 3.666 RESID 27 (K): CA 54.727 54.727 54.876 -0.149 RESID 27 (K): CB 38.489 38.489 35.311 3.178 RESID 27 (K): H 7.100 7.100 7.642 -0.542 RESID 28 (L): N 125.858 125.858 126.881 -1.023 RESID 28 (L): HA 5.183 5.183 4.958 0.225 RESID 28 (L): C 177.490 177.490 175.250 2.240 RESID 28 (L): CA 52.333 52.333 53.493 -1.160 RESID 28 (L): CB 42.586 42.586 45.248 -2.662 RESID 28 (L): H 9.750 9.750 8.447 1.303 RESID 29 (S): N 120.926 120.926 119.274 1.652 RESID 29 (S): HA 4.560 4.560 4.760 -0.200 RESID 29 (S): C 178.943 178.943 174.999 3.944 RESID 29 (S): CA 55.907 55.907 56.024 -0.117 RESID 29 (S): CB 65.035 65.035 64.750 0.285 RESID 29 (S): H 9.907 9.907 8.294 1.613 RESID 30 (K): N 120.263 120.263 125.944 -5.681 RESID 30 (K): HA 3.851 3.851 3.940 -0.089 RESID 30 (K): C 175.519 175.519 178.339 -2.820 RESID 30 (K): CA 60.660 60.660 60.282 0.378 RESID 30 (K): CB 31.738 31.738 32.469 -0.731 RESID 30 (K): H 8.838 8.838 9.022 -0.184 RESID 31 (K): N 118.292 118.292 117.787 0.505 RESID 31 (K): HA 3.922 3.922 4.007 -0.085 RESID 31 (K): C 174.664 174.664 179.046 -4.382 RESID 31 (K): CA 59.298 59.298 59.581 -0.283 RESID 31 (K): CB 32.665 32.665 32.135 0.530 RESID 31 (K): H 7.903 7.903 7.880 0.023 RESID 32 (E): N 119.243 119.243 118.713 0.530 RESID 32 (E): HA 3.907 3.907 3.984 -0.077 RESID 32 (E): C 174.836 174.836 178.935 -4.099 RESID 32 (E): CA 58.316 58.316 59.006 -0.690 RESID 32 (E): CB 30.877 30.877 29.321 1.556 RESID 32 (E): H 7.499 7.499 7.465 0.034 RESID 33 (L): N 119.432 119.432 121.300 -1.868 RESID 33 (L): HA 3.918 3.918 3.885 0.033 RESID 33 (L): C 175.740 175.740 177.787 -2.047 RESID 33 (L): CA 57.269 57.269 57.808 -0.539 RESID 33 (L): CB 40.981 40.981 42.034 -1.053 RESID 33 (L): H 9.062 9.062 8.350 0.712 RESID 34 (K): N 119.090 119.090 118.861 0.229 RESID 34 (K): HA 3.654 3.654 3.814 -0.160 RESID 34 (K): C 175.916 175.916 178.521 -2.605 RESID 34 (K): CA 60.284 60.284 59.849 0.435 RESID 34 (K): CB 31.400 31.400 32.094 -0.694 RESID 34 (K): H 8.236 8.236 8.463 -0.227 RESID 35 (E): N 117.482 117.482 118.745 -1.263 RESID 35 (E): HA 3.997 3.997 3.955 0.042 RESID 35 (E): C 174.549 174.549 178.695 -4.146 RESID 35 (E): CA 59.229 59.229 59.139 0.090 RESID 35 (E): CB 28.833 28.833 29.344 -0.511 RESID 35 (E): H 7.734 7.734 7.468 0.266 RESID 36 (L): N 124.601 124.601 119.859 4.742 RESID 36 (L): HA 2.688 2.688 3.859 -1.171 RESID 36 (L): C 174.780 174.780 178.983 -4.203 RESID 36 (L): CA 59.327 59.327 57.498 1.829 RESID 36 (L): CB 41.635 41.635 40.898 0.737 RESID 36 (L): H 8.308 8.308 7.871 0.437 RESID 37 (L): N 118.901 118.901 118.847 0.054 RESID 37 (L): HA 3.733 3.733 4.039 -0.306 RESID 37 (L): C 174.771 174.771 179.657 -4.886 RESID 37 (L): CA 57.913 57.913 57.729 0.184 RESID 37 (L): CB 41.286 41.286 41.452 -0.166 RESID 37 (L): H 8.663 8.663 8.381 0.282 RESID 38 (Q): N 114.582 114.582 118.218 -3.636 RESID 38 (Q): HA 3.957 3.957 4.009 -0.052 RESID 38 (Q): C 175.747 175.747 177.622 -1.875 RESID 38 (Q): CA 58.171 58.171 58.841 -0.670 RESID 38 (Q): CB 28.629 28.629 28.830 -0.201 RESID 38 (Q): H 8.507 8.507 8.289 0.218 RESID 39 (T): N 110.227 110.227 113.716 -3.489 RESID 39 (T): HA 4.252 4.252 3.829 0.423 RESID 39 (T): C 176.966 176.966 175.772 1.194 RESID 39 (T): CA 64.485 64.485 65.428 -0.943 RESID 39 (T): CB 69.254 69.254 68.621 0.633 RESID 39 (T): H 7.845 7.845 7.767 0.078 RESID 40 (E): N 117.400 117.400 119.779 -2.379 RESID 40 (E): HA 4.150 4.150 4.165 -0.015 RESID 40 (E): C 177.343 177.343 176.740 0.603 RESID 40 (E): CA 56.569 56.569 58.394 -1.825 RESID 40 (E): CB 29.581 29.581 30.196 -0.615 RESID 40 (E): H 8.460 8.460 7.976 0.484 RESID 41 (L): HA 5.027 5.027 4.707 0.320 RESID 41 (L): C 176.458 176.458 178.319 -1.861 RESID 41 (L): CA 52.435 52.435 52.776 -0.341 RESID 41 (L): CB 43.307 43.307 41.585 1.722 RESID 42 (S): N 116.528 116.528 121.647 -5.119 RESID 42 (S): HA 4.062 4.062 4.482 -0.420 RESID 42 (S): CA 61.213 61.213 60.888 0.325 RESID 42 (S): CB 62.378 62.378 62.918 -0.540 RESID 42 (S): H 8.246 8.246 9.084 -0.838 RESID 43 (G): N 111.367 111.367 109.276 2.091 RESID 43 (G): C 177.750 177.750 175.628 2.122 RESID 43 (G): CA 45.738 45.738 46.056 -0.318 RESID 43 (G): H 8.850 8.850 8.650 0.200 RESID 44 (F): N 122.213 122.213 121.054 1.159 RESID 44 (F): HA 4.363 4.363 4.098 0.265 RESID 44 (F): C 176.428 176.428 176.454 -0.026 RESID 44 (F): CA 59.513 59.513 59.342 0.171 RESID 44 (F): CB 39.332 39.332 38.041 1.291 RESID 44 (F): H 7.936 7.936 7.999 -0.063 RESID 45 (L): N 119.395 119.395 120.049 -0.654 RESID 45 (L): HA 4.031 4.031 3.343 0.688 RESID 45 (L): C 177.212 177.212 179.484 -2.272 RESID 45 (L): CA 57.368 57.368 56.871 0.497 RESID 45 (L): CB 40.041 40.041 40.747 -0.706 RESID 45 (L): H 8.133 8.133 6.644 1.489 RESID 46 (D): N 117.384 117.384 119.269 -1.885 RESID 46 (D): HA 4.382 4.382 4.365 0.017 RESID 46 (D): C 176.684 176.684 178.421 -1.737 RESID 46 (D): CA 55.312 55.312 57.108 -1.796 RESID 46 (D): CB 40.540 40.540 39.921 0.619 RESID 46 (D): H 8.139 8.139 8.478 -0.339 RESID 47 (A): N 121.052 121.052 121.871 -0.819 RESID 47 (A): HA 4.164 4.164 4.086 0.078 RESID 47 (A): CA 52.545 52.545 54.581 -2.036 RESID 47 (A): CB 18.349 18.349 18.397 -0.048 RESID 47 (A): H 7.637 7.637 7.827 -0.190 RESID 48 (Q): N 116.271 116.271 118.136 -1.865 RESID 48 (Q): HA 4.140 4.140 4.048 0.092 RESID 48 (Q): CA 54.979 54.979 58.622 -3.643 RESID 48 (Q): CB 28.071 28.071 28.438 -0.367 RESID 48 (Q): H 7.661 7.661 7.757 -0.096 RESID 49 (K): HA 4.129 4.129 4.102 0.027 RESID 49 (K): C 177.345 177.345 177.105 0.240 RESID 49 (K): CA 56.247 56.247 58.102 -1.855 RESID 49 (K): CB 31.780 31.780 32.733 -0.953 RESID 50 (D): N 118.526 118.526 118.633 -0.107 RESID 50 (D): HA 4.657 4.657 4.876 -0.219 RESID 50 (D): C 177.422 177.422 175.787 1.635 RESID 50 (D): CA 53.834 53.834 53.259 0.575 RESID 50 (D): CB 41.689 41.689 40.961 0.728 RESID 50 (D): H 7.975 7.975 7.764 0.211 RESID 51 (V): N 120.868 120.868 123.143 -2.275 RESID 51 (V): HA 3.980 3.980 3.674 0.306 RESID 51 (V): C 177.212 177.212 176.536 0.676 RESID 51 (V): CA 63.349 63.349 65.462 -2.113 RESID 51 (V): CB 31.736 31.736 32.217 -0.481 RESID 51 (V): H 8.225 8.225 8.339 -0.114 RESID 52 (D): N 121.054 121.054 120.497 0.557 RESID 52 (D): HA 4.778 4.778 4.337 0.441 RESID 52 (D): C 176.912 176.912 177.405 -0.493 RESID 52 (D): CA 53.389 53.389 56.849 -3.460 RESID 52 (D): CB 40.072 40.072 40.350 -0.278 RESID 52 (D): H 8.403 8.403 8.250 0.153 RESID 53 (A): N 123.449 123.449 121.795 1.654 RESID 53 (A): HA 3.937 3.937 4.080 -0.143 RESID 53 (A): C 174.124 174.124 179.658 -5.534 RESID 53 (A): CA 54.963 54.963 54.817 0.146 RESID 53 (A): CB 18.873 18.873 18.371 0.502 RESID 53 (A): H 7.757 7.757 7.816 -0.059 RESID 54 (V): N 116.105 116.105 118.687 -2.582 RESID 54 (V): HA 3.458 3.458 3.540 -0.082 RESID 54 (V): C 176.953 176.953 177.417 -0.464 RESID 54 (V): CA 65.895 65.895 66.738 -0.843 RESID 54 (V): CB 30.580 30.580 31.387 -0.807 RESID 54 (V): H 8.281 8.281 8.101 0.180 RESID 55 (D): N 120.466 120.466 119.814 0.652 RESID 55 (D): HA 4.165 4.165 4.389 -0.225 RESID 55 (D): C 174.997 174.997 178.370 -3.373 RESID 55 (D): CA 57.200 57.200 57.317 -0.117 RESID 55 (D): CB 40.520 40.520 40.457 0.063 RESID 55 (D): H 7.667 7.667 8.092 -0.425 RESID 56 (K): N 119.065 119.065 119.462 -0.397 RESID 56 (K): HA 3.979 3.979 4.019 -0.040 RESID 56 (K): C 174.602 174.602 179.337 -4.735 RESID 56 (K): CA 58.545 58.545 59.475 -0.930 RESID 56 (K): CB 31.600 31.600 32.513 -0.912 RESID 56 (K): H 7.628 7.628 7.417 0.211 RESID 57 (V): N 119.756 119.756 119.851 -0.095 RESID 57 (V): HA 3.727 3.727 3.767 -0.040 RESID 57 (V): C 175.782 175.782 177.921 -2.139 RESID 57 (V): CA 65.599 65.599 66.404 -0.805 RESID 57 (V): CB 31.247 31.247 31.776 -0.529 RESID 57 (V): H 7.920 7.920 8.043 -0.123 RESID 58 (M): N 118.541 118.541 119.036 -0.495 RESID 58 (M): HA 3.936 3.936 4.066 -0.130 RESID 58 (M): C 176.330 176.330 177.729 -1.399 RESID 58 (M): CA 58.620 58.620 58.956 -0.336 RESID 58 (M): CB 32.002 32.002 32.359 -0.357 RESID 58 (M): H 8.426 8.426 8.436 -0.010 RESID 59 (K): N 116.084 116.084 119.177 -3.093 RESID 59 (K): HA 3.936 3.936 3.940 -0.004 RESID 59 (K): C 176.918 176.918 178.032 -1.114 RESID 59 (K): CA 58.674 58.674 59.675 -1.001 RESID 59 (K): CB 32.602 32.602 32.346 0.256 RESID 59 (K): H 7.623 7.623 8.207 -0.584 RESID 60 (E): N 117.227 117.227 116.594 0.633 RESID 60 (E): HA 4.055 4.055 4.128 -0.073 RESID 60 (E): C 175.146 175.146 178.168 -3.022 RESID 60 (E): CA 58.031 58.031 58.344 -0.313 RESID 60 (E): CB 29.315 29.315 29.631 -0.316 RESID 60 (E): H 7.592 7.592 8.018 -0.426 RESID 61 (L): N 116.051 116.051 119.118 -3.067 RESID 61 (L): HA 4.363 4.363 4.146 0.217 RESID 61 (L): CA 54.859 54.859 56.440 -1.581 RESID 61 (L): CB 43.577 43.577 42.801 0.776 RESID 61 (L): H 8.045 8.045 7.251 0.794 RESID 62 (D): N 116.891 116.891 116.584 0.307 RESID 62 (D): HA 4.700 4.700 5.047 -0.347 RESID 62 (D): C 176.806 176.806 176.417 0.389 RESID 62 (D): CA 53.116 53.116 53.691 -0.575 RESID 62 (D): CB 38.651 38.651 40.827 -2.176 RESID 62 (D): H 8.008 8.008 7.920 0.088 RESID 63 (E): N 129.185 129.185 127.154 2.031 RESID 63 (E): HA 4.054 4.054 4.077 -0.023 RESID 63 (E): C 175.826 175.826 177.528 -1.702 RESID 63 (E): CA 58.318 58.318 58.676 -0.358 RESID 63 (E): CB 30.218 30.218 30.147 0.071 RESID 63 (E): H 8.347 8.347 8.599 -0.252 RESID 64 (N): N 112.618 112.618 114.785 -2.167 RESID 64 (N): HA 4.748 4.748 4.731 0.017 RESID 64 (N): C 176.855 176.855 175.790 1.065 RESID 64 (N): CA 51.626 51.626 52.324 -0.698 RESID 64 (N): CB 36.873 36.873 38.361 -1.488 RESID 64 (N): H 7.978 7.978 7.916 0.062 RESID 65 (G): N 109.111 109.111 108.499 0.612 RESID 65 (G): C 178.426 178.426 175.404 3.022 RESID 65 (G): CA 47.039 47.039 46.395 0.644 RESID 65 (G): H 7.543 7.543 7.845 -0.302 RESID 66 (D): N 119.205 119.205 121.041 -1.836 RESID 66 (D): HA 4.541 4.541 4.373 0.168 RESID 66 (D): C 176.015 176.015 178.129 -2.114 RESID 66 (D): CA 52.839 52.839 54.340 -1.501 RESID 66 (D): CB 39.876 39.876 41.168 -1.292 RESID 66 (D): H 8.113 8.113 8.409 -0.296 RESID 67 (G): N 113.254 113.254 108.488 4.766 RESID 67 (G): C 180.780 180.780 173.351 7.429 RESID 67 (G): CA 45.213 45.213 44.963 0.250 RESID 67 (G): H 10.267 10.267 9.138 1.129 RESID 68 (E): N 116.975 116.975 119.297 -2.322 RESID 68 (E): HA 4.810 4.810 4.688 0.122 RESID 68 (E): C 178.130 178.130 174.445 3.685 RESID 68 (E): CA 54.130 54.130 55.083 -0.953 RESID 68 (E): CB 35.752 35.752 33.413 2.340 RESID 68 (E): H 7.714 7.714 8.895 -1.181 RESID 69 (V): N 125.146 125.146 121.932 3.214 RESID 69 (V): HA 5.249 5.249 4.697 0.552 RESID 69 (V): C 177.413 177.413 175.014 2.399 RESID 69 (V): CA 60.702 60.702 60.584 0.118 RESID 69 (V): CB 33.487 33.487 33.203 0.284 RESID 69 (V): H 9.389 9.389 8.224 1.165 RESID 70 (D): N 129.202 129.202 126.446 2.756 RESID 70 (D): HA 5.169 5.169 5.126 0.043 RESID 70 (D): C 178.332 178.332 177.135 1.197 RESID 70 (D): CA 52.145 52.145 52.597 -0.452 RESID 70 (D): CB 41.097 41.097 43.434 -2.337 RESID 70 (D): H 9.109 9.109 8.284 0.825 RESID 71 (F): N 118.298 118.298 123.649 -5.351 RESID 71 (F): HA 2.927 2.927 3.594 -0.667 RESID 71 (F): C 176.763 176.763 176.703 0.060 RESID 71 (F): CA 63.051 63.051 62.010 1.041 RESID 71 (F): CB 38.989 38.989 39.124 -0.135 RESID 71 (F): H 8.938 8.938 8.766 0.172 RESID 72 (Q): N 116.762 116.762 117.682 -0.920 RESID 72 (Q): HA 3.694 3.694 3.809 -0.115 RESID 72 (Q): C 175.208 175.208 178.271 -3.063 RESID 72 (Q): CA 59.219 59.219 59.767 -0.548 RESID 72 (Q): CB 27.806 27.806 28.061 -0.255 RESID 72 (Q): H 7.997 7.997 8.891 -0.894 RESID 73 (E): N 120.146 120.146 120.169 -0.023 RESID 73 (E): HA 4.096 4.096 3.976 0.120 RESID 73 (E): C 174.746 174.746 178.750 -4.004 RESID 73 (E): CA 58.104 58.104 59.407 -1.303 RESID 73 (E): CB 29.846 29.846 29.656 0.190 RESID 73 (E): H 8.289 8.289 7.751 0.538 RESID 74 (Y): N 121.506 121.506 121.279 0.227 RESID 74 (Y): HA 4.113 4.113 4.143 -0.030 RESID 74 (Y): C 176.925 176.925 177.518 -0.593 RESID 74 (Y): CA 59.101 59.101 60.749 -1.648 RESID 74 (Y): CB 37.372 37.372 38.445 -1.073 RESID 74 (Y): H 8.324 8.324 8.324 -0.000 RESID 75 (V): N 120.725 120.725 118.434 2.291 RESID 75 (V): HA 2.873 2.873 2.945 -0.072 RESID 75 (V): C 176.738 176.738 177.649 -0.911 RESID 75 (V): CA 65.880 65.880 66.855 -0.975 RESID 75 (V): CB 31.000 31.000 31.116 -0.117 RESID 75 (V): H 8.074 8.074 8.149 -0.075 RESID 76 (V): N 120.118 120.118 119.542 0.576 RESID 76 (V): HA 3.420 3.420 3.564 -0.144 RESID 76 (V): C 174.620 174.620 177.818 -3.198 RESID 76 (V): CA 66.409 66.409 66.542 -0.133 RESID 76 (V): CB 30.776 30.776 31.326 -0.550 RESID 76 (V): H 7.119 7.119 7.298 -0.179 RESID 77 (L): N 120.709 120.709 120.790 -0.081 RESID 77 (L): HA 4.030 4.030 4.036 -0.006 RESID 77 (L): C 175.943 175.943 178.590 -2.647 RESID 77 (L): CA 56.940 56.940 58.287 -1.347 RESID 77 (L): CB 41.108 41.108 41.797 -0.688 RESID 77 (L): H 6.865 6.865 8.015 -1.150 RESID 78 (V): N 116.930 116.930 116.316 0.614 RESID 78 (V): HA 3.140 3.140 3.714 -0.574 RESID 78 (V): C 174.150 174.150 177.402 -3.252 RESID 78 (V): CA 66.378 66.378 65.746 0.632 RESID 78 (V): CB 30.229 30.229 30.674 -0.445 RESID 78 (V): H 7.539 7.539 7.938 -0.399 RESID 79 (A): N 124.551 124.551 122.371 2.180 RESID 79 (A): HA 3.692 3.692 3.898 -0.206 RESID 79 (A): C 175.111 175.111 179.324 -4.213 RESID 79 (A): CA 55.492 55.492 55.184 0.308 RESID 79 (A): CB 17.463 17.463 17.834 -0.371 RESID 79 (A): H 8.918 8.918 8.106 0.812 RESID 80 (A): N 120.223 120.223 120.538 -0.315 RESID 80 (A): HA 4.065 4.065 4.049 0.016 RESID 80 (A): C 171.473 171.473 179.134 -7.661 RESID 80 (A): CA 54.926 54.926 54.504 0.422 RESID 80 (A): CB 17.426 17.426 18.582 -1.157 RESID 80 (A): H 7.760 7.760 8.036 -0.276 RESID 81 (L): N 119.090 119.090 119.797 -0.707 RESID 81 (L): HA 4.088 4.088 3.993 0.095 RESID 81 (L): C 174.008 174.008 178.461 -4.453 RESID 81 (L): CA 57.657 57.657 57.743 -0.086 RESID 81 (L): CB 42.231 42.231 41.586 0.645 RESID 81 (L): H 8.542 8.542 8.034 0.508 RESID 82 (T): N 119.585 119.585 112.017 7.568 RESID 82 (T): HA 4.332 4.332 3.948 0.384 RESID 82 (T): C 176.758 176.758 176.566 0.192 RESID 82 (T): CA 67.286 67.286 65.871 1.415 RESID 82 (T): CB 68.127 68.127 68.733 -0.606 RESID 82 (T): H 8.421 8.421 8.042 0.379 RESID 83 (V): N 121.934 121.934 122.210 -0.276 RESID 83 (V): HA 3.715 3.715 3.736 -0.021 RESID 83 (V): C 175.556 175.556 177.737 -2.181 RESID 83 (V): CA 66.903 66.903 65.906 0.997 RESID 83 (V): CB 31.546 31.546 31.240 0.306 RESID 83 (V): H 8.077 8.077 7.309 0.768 RESID 84 (A): N 121.367 121.367 122.606 -1.239 RESID 84 (A): HA 4.201 4.201 4.133 0.068 RESID 84 (A): C 173.936 173.936 179.334 -5.398 RESID 84 (A): CA 55.280 55.280 55.223 0.057 RESID 84 (A): CB 17.607 17.607 17.852 -0.245 RESID 84 (A): H 7.835 7.835 8.283 -0.448 RESID 85 (C): N 116.731 116.731 116.252 0.479 RESID 85 (C): HA 4.237 4.237 3.578 0.659 RESID 85 (C): CA 56.651 56.651 63.528 -6.877 RESID 85 (C): CB 38.970 38.970 26.455 12.515 RESID 85 (C): H 8.244 8.244 7.718 0.526 RESID 86 (N): HA 4.383 4.383 4.664 -0.281 RESID 86 (N): CA 54.979 54.979 56.494 -1.515 RESID 86 (N): CB 40.491 40.491 38.547 1.944 RESID 87 (N): N 120.372 120.372 119.349 1.023 RESID 87 (N): HA 4.397 4.397 4.827 -0.430 RESID 87 (N): CA 54.969 54.969 56.395 -1.425 RESID 87 (N): CB 37.388 37.388 38.622 -1.234 RESID 87 (N): H 7.539 7.539 7.872 -0.333 RESID 88 (F): N 118.684 118.684 118.785 -0.101 RESID 88 (F): HA 4.372 4.372 4.276 0.096 RESID 88 (F): C 177.050 177.050 178.110 -1.060 RESID 88 (F): CA 59.373 59.373 60.029 -0.656 RESID 88 (F): CB 39.019 39.019 38.117 0.902 RESID 88 (F): H 7.862 7.862 8.758 -0.896 RESID 89 (F): N 118.515 118.515 118.337 0.178 RESID 89 (F): HA 4.288 4.288 4.098 0.190 RESID 89 (F): CA 59.258 59.258 61.837 -2.579 RESID 89 (F): CB 39.232 39.232 38.240 0.992 RESID 89 (F): H 7.898 7.898 7.640 0.258 RESID 90 (W): N 118.964 118.964 118.296 0.668 RESID 90 (W): HA 4.485 4.485 4.405 0.080 RESID 90 (W): C 174.481 174.481 178.426 -3.945 RESID 90 (W): CA 57.371 57.371 59.412 -2.041 RESID 90 (W): CB 29.276 29.276 29.654 -0.378 RESID 90 (W): H 7.773 7.773 7.497 0.276 RESID 91 (E): N 120.150 120.150 119.054 1.096 RESID 91 (E): HA 4.057 4.057 4.104 -0.047 RESID 91 (E): CA 57.977 57.977 58.383 -0.406 RESID 91 (E): CB 30.094 30.094 30.121 -0.027 RESID 91 (E): H 7.812 7.812 8.089 -0.277 RESID 92 (N): HA 4.668 4.668 4.426 0.242 RESID 92 (N): C 175.577 175.577 174.832 0.745 RESID 92 (N): CA 52.806 52.806 54.233 -1.427 RESID 92 (N): CB 38.795 38.795 36.696 2.099 N HA C CA CB H RESID 3 (E): -0.554 0.060 -4.594 0.954 -0.728 0.465 RESID 4 (L): 0.996 0.084 ----- 0.390 0.140 0.746 RESID 5 (E): ----- 0.026 -5.018 0.208 -0.419 ----- RESID 6 (T): -0.150 0.082 0.603 -0.531 -0.403 0.853 RESID 7 (A): 1.244 -0.010 -5.934 -0.135 -0.957 0.533 RESID 8 (M): 0.463 0.089 -3.406 2.735 -6.229 0.596 RESID 9 (E): -0.725 -0.239 -4.590 0.281 -0.326 -0.041 RESID 10 (T): 3.441 -0.038 1.068 0.601 -0.998 0.121 RESID 11 (L): -2.625 -0.399 ----- 0.393 0.300 0.562 RESID 12 (I): -0.131 0.698 -2.745 -0.324 1.750 0.068 RESID 13 (N): 2.536 0.125 -3.354 -0.244 -1.044 0.604 RESID 14 (V): 2.101 -0.089 -1.988 0.612 0.404 0.537 RESID 15 (F): -5.780 -0.728 -1.022 -0.747 -0.422 -1.858 RESID 16 (H): -4.990 0.631 -1.276 -1.611 -1.607 -1.106 RESID 17 (A): 2.283 0.238 -5.029 -1.251 -0.619 0.039 RESID 18 (H): -3.432 0.231 -0.836 -2.455 2.555 -0.969 RESID 19 (S): -1.841 -0.417 -0.424 -0.015 -1.671 0.383 RESID 20 (G): 2.730 ----- 4.292 -1.281 ----- -0.396 RESID 21 (K): 1.105 -0.144 -0.660 0.452 -0.832 -0.383 RESID 22 (E): -1.866 0.188 0.173 -0.873 3.469 1.845 RESID 23 (G): 0.945 ----- ----- 0.053 ----- -0.285 RESID 24 (D): ----- 0.004 -3.230 -0.071 2.480 ----- RESID 25 (K): ----- 0.432 ----- -1.801 -1.488 ----- RESID 26 (Y): 4.713 0.190 3.583 -4.244 -0.793 0.918 RESID 27 (K): -3.824 0.442 3.666 -0.149 3.178 -0.542 RESID 28 (L): -1.023 0.225 2.240 -1.160 -2.662 1.303 RESID 29 (S): 1.652 -0.200 3.944 -0.117 0.285 1.613 RESID 30 (K): -5.681 -0.089 -2.820 0.378 -0.731 -0.184 RESID 31 (K): 0.505 -0.085 -4.382 -0.283 0.530 0.023 RESID 32 (E): 0.530 -0.077 -4.099 -0.690 1.556 0.034 RESID 33 (L): -1.868 0.033 -2.047 -0.539 -1.053 0.712 RESID 34 (K): 0.229 -0.160 -2.605 0.435 -0.694 -0.227 RESID 35 (E): -1.263 0.042 -4.146 0.090 -0.511 0.266 RESID 36 (L): 4.742 -1.171 -4.203 1.829 0.737 0.437 RESID 37 (L): 0.054 -0.306 -4.886 0.184 -0.166 0.282 RESID 38 (Q): -3.636 -0.052 -1.875 -0.670 -0.201 0.218 RESID 39 (T): -3.489 0.423 1.194 -0.943 0.633 0.078 RESID 40 (E): -2.379 -0.015 0.603 -1.825 -0.615 0.484 RESID 41 (L): ----- 0.320 -1.861 -0.341 1.722 ----- RESID 42 (S): -5.119 -0.420 ----- 0.325 -0.540 -0.838 RESID 43 (G): 2.091 ----- 2.122 -0.318 ----- 0.200 RESID 44 (F): 1.159 0.265 -0.026 0.171 1.291 -0.063 RESID 45 (L): -0.654 0.688 -2.272 0.497 -0.706 1.489 RESID 46 (D): -1.885 0.017 -1.737 -1.796 0.619 -0.339 RESID 47 (A): -0.819 0.078 ----- -2.036 -0.048 -0.190 RESID 48 (Q): -1.865 0.092 ----- -3.643 -0.367 -0.096 RESID 49 (K): ----- 0.027 0.240 -1.855 -0.953 ----- RESID 50 (D): -0.107 -0.219 1.635 0.575 0.728 0.211 RESID 51 (V): -2.275 0.306 0.676 -2.113 -0.481 -0.114 RESID 52 (D): 0.557 0.441 -0.493 -3.460 -0.278 0.153 RESID 53 (A): 1.654 -0.143 -5.534 0.146 0.502 -0.059 RESID 54 (V): -2.582 -0.082 -0.464 -0.843 -0.807 0.180 RESID 55 (D): 0.652 -0.225 -3.373 -0.117 0.063 -0.425 RESID 56 (K): -0.397 -0.040 -4.735 -0.930 -0.912 0.211 RESID 57 (V): -0.095 -0.040 -2.139 -0.805 -0.529 -0.123 RESID 58 (M): -0.495 -0.130 -1.399 -0.336 -0.357 -0.010 RESID 59 (K): -3.093 -0.004 -1.114 -1.001 0.256 -0.584 RESID 60 (E): 0.633 -0.073 -3.022 -0.313 -0.316 -0.426 RESID 61 (L): -3.067 0.217 ----- -1.581 0.776 0.794 RESID 62 (D): 0.307 -0.347 0.389 -0.575 -2.176 0.088 RESID 63 (E): 2.031 -0.023 -1.702 -0.358 0.071 -0.252 RESID 64 (N): -2.167 0.017 1.065 -0.698 -1.488 0.062 RESID 65 (G): 0.612 ----- 3.022 0.644 ----- -0.302 RESID 66 (D): -1.836 0.168 -2.114 -1.501 -1.292 -0.296 RESID 67 (G): 4.766 ----- 7.429 0.250 ----- 1.129 RESID 68 (E): -2.322 0.122 3.685 -0.953 2.340 -1.181 RESID 69 (V): 3.214 0.552 2.399 0.118 0.284 1.165 RESID 70 (D): 2.756 0.043 1.197 -0.452 -2.337 0.825 RESID 71 (F): -5.351 -0.667 0.060 1.041 -0.135 0.172 RESID 72 (Q): -0.920 -0.115 -3.063 -0.548 -0.255 -0.894 RESID 73 (E): -0.023 0.120 -4.004 -1.303 0.190 0.538 RESID 74 (Y): 0.227 -0.030 -0.593 -1.648 -1.073 -0.000 RESID 75 (V): 2.291 -0.072 -0.911 -0.975 -0.117 -0.075 RESID 76 (V): 0.576 -0.144 -3.198 -0.133 -0.550 -0.179 RESID 77 (L): -0.081 -0.006 -2.647 -1.347 -0.688 -1.150 RESID 78 (V): 0.614 -0.574 -3.252 0.632 -0.445 -0.399 RESID 79 (A): 2.180 -0.206 -4.213 0.308 -0.371 0.812 RESID 80 (A): -0.315 0.016 -7.661 0.422 -1.157 -0.276 RESID 81 (L): -0.707 0.095 -4.453 -0.086 0.645 0.508 RESID 82 (T): 7.568 0.384 0.192 1.415 -0.606 0.379 RESID 83 (V): -0.276 -0.021 -2.181 0.997 0.306 0.768 RESID 84 (A): -1.239 0.068 -5.398 0.057 -0.245 -0.448 RESID 85 (C): 0.479 0.659 ----- -6.877 12.515 0.526 RESID 86 (N): ----- -0.281 ----- -1.515 1.944 ----- RESID 87 (N): 1.023 -0.430 ----- -1.425 -1.234 -0.333 RESID 88 (F): -0.101 0.096 -1.060 -0.656 0.902 -0.896 RESID 89 (F): 0.178 0.190 ----- -2.579 0.992 0.258 RESID 90 (W): 0.668 0.080 -3.945 -2.041 -0.378 0.276 RESID 91 (E): 1.096 -0.047 ----- -0.406 -0.027 -0.277 RESID 92 (N): ----- 0.242 0.745 -1.427 2.099 ----- DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 84 Average Difference: 0.172 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: -0.033 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 3.135 ppm Count: 78 Average Difference: 1.343 +/- 2.852 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 91 Average Difference: 0.596 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.895 ppm Count: 86 Average Difference: 0.011 +/- 1.906 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 84 Average Difference: -0.106 +/- 0.643 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 118.055 0.179 RESID 2 (S): HA 4.750 4.750 4.433 0.317 RESID 2 (S): C 178.105 178.105 175.689 2.416 RESID 2 (S): CA 57.133 57.133 57.623 -0.491 RESID 2 (S): CB 64.624 64.624 64.596 0.028 RESID 2 (S): H 9.007 9.007 8.333 0.674 RESID 3 (E): N 123.466 123.466 120.891 2.575 RESID 3 (E): HA 4.139 4.139 4.082 0.057 RESID 3 (E): C 173.854 173.854 178.732 -4.878 RESID 3 (E): CA 60.110 60.110 58.891 1.220 RESID 3 (E): CB 28.900 28.900 29.478 -0.578 RESID 3 (E): H 9.436 9.436 8.768 0.668 RESID 4 (L): N 119.878 119.878 119.380 0.498 RESID 4 (L): HA 4.086 4.086 4.014 0.072 RESID 4 (L): CA 57.909 57.909 57.292 0.617 RESID 4 (L): CB 41.405 41.405 41.278 0.127 RESID 4 (L): H 8.891 8.891 8.008 0.883 RESID 5 (E): HA 4.011 4.011 3.963 0.048 RESID 5 (E): C 173.709 173.709 178.524 -4.815 RESID 5 (E): CA 59.596 59.596 59.719 -0.123 RESID 5 (E): CB 29.055 29.055 29.432 -0.377 RESID 6 (T): N 116.614 116.614 115.863 0.751 RESID 6 (T): HA 4.019 4.019 4.035 -0.016 RESID 6 (T): C 176.965 176.965 176.316 0.649 RESID 6 (T): CA 66.175 66.175 66.107 0.068 RESID 6 (T): CB 68.280 68.280 68.345 -0.065 RESID 6 (T): H 8.316 8.316 7.493 0.823 RESID 7 (A): N 126.118 126.118 124.825 1.293 RESID 7 (A): HA 4.136 4.136 4.152 -0.016 RESID 7 (A): C 173.544 173.544 180.424 -6.880 RESID 7 (A): CA 54.838 54.838 54.874 -0.036 RESID 7 (A): CB 17.450 17.450 18.213 -0.763 RESID 7 (A): H 8.167 8.167 7.457 0.710 RESID 8 (M): N 117.610 117.610 117.621 -0.011 RESID 8 (M): HA 4.174 4.174 4.050 0.124 RESID 8 (M): C 175.513 175.513 178.461 -2.948 RESID 8 (M): CA 61.988 61.988 59.663 2.325 RESID 8 (M): CB 26.277 26.277 32.387 -6.110 RESID 8 (M): H 8.286 8.286 8.158 0.128 RESID 9 (E): N 117.751 117.751 118.548 -0.797 RESID 9 (E): HA 3.920 3.920 4.154 -0.234 RESID 9 (E): C 174.479 174.479 179.047 -4.568 RESID 9 (E): CA 59.419 59.419 59.242 0.177 RESID 9 (E): CB 29.014 29.014 29.278 -0.264 RESID 9 (E): H 8.055 8.055 8.008 0.047 RESID 10 (T): N 117.936 117.936 114.771 3.165 RESID 10 (T): HA 4.083 4.083 4.089 -0.006 RESID 10 (T): C 177.781 177.781 176.968 0.813 RESID 10 (T): CA 66.869 66.869 66.336 0.533 RESID 10 (T): CB 67.663 67.663 68.677 -1.014 RESID 10 (T): H 8.398 8.398 8.275 0.123 RESID 11 (L): N 119.632 119.632 121.917 -2.285 RESID 11 (L): HA 3.956 3.956 4.306 -0.350 RESID 11 (L): CA 58.868 58.868 58.392 0.476 RESID 11 (L): CB 41.597 41.597 41.226 0.371 RESID 11 (L): H 8.134 8.134 7.593 0.541 RESID 12 (I): N 119.532 119.532 120.219 -0.687 RESID 12 (I): HA 3.968 3.968 3.365 0.603 RESID 12 (I): C 175.378 175.378 178.122 -2.744 RESID 12 (I): CA 65.372 65.372 65.635 -0.263 RESID 12 (I): CB 38.932 38.932 37.402 1.530 RESID 12 (I): H 7.751 7.751 7.693 0.058 RESID 13 (N): N 121.617 121.617 118.734 2.883 RESID 13 (N): HA 4.527 4.527 4.492 0.035 RESID 13 (N): C 174.457 174.457 177.818 -3.361 RESID 13 (N): CA 56.060 56.060 56.332 -0.272 RESID 13 (N): CB 37.657 37.657 38.300 -0.643 RESID 13 (N): H 9.012 9.012 8.429 0.583 RESID 14 (V): N 120.538 120.538 120.096 0.442 RESID 14 (V): HA 3.815 3.815 3.583 0.232 RESID 14 (V): C 176.194 176.194 177.640 -1.446 RESID 14 (V): CA 66.080 66.080 66.798 -0.718 RESID 14 (V): CB 31.571 31.571 31.927 -0.356 RESID 14 (V): H 8.951 8.951 8.200 0.751 RESID 15 (F): N 117.397 117.397 121.422 -4.025 RESID 15 (F): HA 3.469 3.469 4.095 -0.626 RESID 15 (F): C 176.028 176.028 177.130 -1.102 RESID 15 (F): CA 62.163 62.163 61.937 0.226 RESID 15 (F): CB 38.935 38.935 39.135 -0.200 RESID 15 (F): H 6.953 6.953 8.597 -1.644 RESID 16 (H): N 115.032 115.032 119.832 -4.800 RESID 16 (H): HA 4.836 4.836 4.026 0.810 RESID 16 (H): C 176.028 176.028 177.405 -1.377 RESID 16 (H): CA 58.017 58.017 58.764 -0.747 RESID 16 (H): CB 28.281 28.281 29.557 -1.276 RESID 16 (H): H 7.736 7.736 8.651 -0.915 RESID 17 (A): N 123.252 123.252 121.139 2.113 RESID 17 (A): HA 4.048 4.048 3.555 0.493 RESID 17 (A): C 174.507 174.507 179.563 -5.056 RESID 17 (A): CA 53.695 53.695 54.739 -1.044 RESID 17 (A): CB 17.354 17.354 17.899 -0.545 RESID 17 (A): H 8.070 8.070 8.049 0.021 RESID 18 (H): N 113.812 113.812 116.982 -3.170 RESID 18 (H): HA 4.390 4.390 4.207 0.183 RESID 18 (H): C 177.747 177.747 177.774 -0.027 RESID 18 (H): CA 56.935 56.935 59.117 -2.182 RESID 18 (H): CB 32.140 32.140 29.683 2.457 RESID 18 (H): H 7.043 7.043 8.063 -1.020 RESID 19 (S): N 113.634 113.634 114.372 -0.738 RESID 19 (S): HA 3.673 3.673 4.157 -0.484 RESID 19 (S): C 176.511 176.511 176.821 -0.310 RESID 19 (S): CA 60.926 60.926 60.605 0.321 RESID 19 (S): CB 60.919 60.919 62.346 -1.427 RESID 19 (S): H 8.489 8.489 7.937 0.552 RESID 20 (G): N 111.572 111.572 108.750 2.822 RESID 20 (G): C 179.798 179.798 175.597 4.201 RESID 20 (G): CA 45.092 45.092 46.280 -1.188 RESID 20 (G): H 7.734 7.734 8.049 -0.315 RESID 21 (K): N 122.204 122.204 121.387 0.817 RESID 21 (K): HA 3.924 3.924 4.040 -0.116 RESID 21 (K): C 176.162 176.162 177.140 -0.978 RESID 21 (K): CA 59.096 59.096 58.564 0.532 RESID 21 (K): CB 31.900 31.900 32.626 -0.726 RESID 21 (K): H 7.196 7.196 7.591 -0.395 RESID 22 (E): N 115.840 115.840 118.614 -2.774 RESID 22 (E): HA 4.667 4.667 4.459 0.208 RESID 22 (E): C 176.511 176.511 176.216 0.295 RESID 22 (E): CA 53.781 53.781 54.990 -1.209 RESID 22 (E): CB 32.641 32.641 29.129 3.512 RESID 22 (E): H 9.363 9.363 7.694 1.669 RESID 23 (G): N 111.558 111.558 110.432 1.126 RESID 23 (G): CA 45.500 45.500 45.350 0.150 RESID 23 (G): H 7.710 7.710 8.025 -0.315 RESID 24 (D): HA 4.408 4.408 4.363 0.045 RESID 24 (D): C 173.495 173.495 176.994 -3.499 RESID 24 (D): CA 54.717 54.717 55.214 -0.497 RESID 24 (D): CB 42.060 42.060 39.430 2.630 RESID 25 (K): HA 4.287 4.287 3.924 0.363 RESID 25 (K): CA 57.529 57.529 58.894 -1.365 RESID 25 (K): CB 30.909 30.909 32.332 -1.423 RESID 26 (Y): N 119.467 119.467 114.764 4.703 RESID 26 (Y): HA 4.711 4.711 4.582 0.129 RESID 26 (Y): C 179.682 179.682 175.809 3.873 RESID 26 (Y): CA 55.824 55.824 59.827 -4.003 RESID 26 (Y): CB 37.671 37.671 38.505 -0.834 RESID 26 (Y): H 9.377 9.377 8.331 1.046 RESID 27 (K): N 114.770 114.770 118.728 -3.958 RESID 27 (K): HA 5.122 5.122 4.656 0.466 RESID 27 (K): C 178.721 178.721 174.489 4.232 RESID 27 (K): CA 54.727 54.727 54.862 -0.135 RESID 27 (K): CB 38.489 38.489 35.312 3.177 RESID 27 (K): H 7.100 7.100 7.708 -0.608 RESID 28 (L): N 125.858 125.858 126.195 -0.337 RESID 28 (L): HA 5.183 5.183 5.121 0.062 RESID 28 (L): C 177.490 177.490 175.465 2.025 RESID 28 (L): CA 52.333 52.333 53.014 -0.681 RESID 28 (L): CB 42.586 42.586 45.363 -2.777 RESID 28 (L): H 9.750 9.750 8.296 1.454 RESID 29 (S): N 120.926 120.926 119.971 0.955 RESID 29 (S): HA 4.560 4.560 4.819 -0.259 RESID 29 (S): C 178.943 178.943 175.450 3.493 RESID 29 (S): CA 55.907 55.907 56.525 -0.618 RESID 29 (S): CB 65.035 65.035 66.126 -1.091 RESID 29 (S): H 9.907 9.907 8.163 1.744 RESID 30 (K): N 120.263 120.263 123.341 -3.078 RESID 30 (K): HA 3.851 3.851 3.986 -0.135 RESID 30 (K): C 175.519 175.519 178.410 -2.891 RESID 30 (K): CA 60.660 60.660 60.160 0.500 RESID 30 (K): CB 31.738 31.738 32.232 -0.494 RESID 30 (K): H 8.838 8.838 8.998 -0.160 RESID 31 (K): N 118.292 118.292 117.663 0.629 RESID 31 (K): HA 3.922 3.922 4.007 -0.085 RESID 31 (K): C 174.664 174.664 179.092 -4.428 RESID 31 (K): CA 59.298 59.298 59.604 -0.306 RESID 31 (K): CB 32.665 32.665 32.152 0.513 RESID 31 (K): H 7.903 7.903 8.319 -0.416 RESID 32 (E): N 119.243 119.243 119.337 -0.094 RESID 32 (E): HA 3.907 3.907 3.978 -0.071 RESID 32 (E): C 174.836 174.836 178.944 -4.108 RESID 32 (E): CA 58.316 58.316 59.170 -0.854 RESID 32 (E): CB 30.877 30.877 29.771 1.106 RESID 32 (E): H 7.499 7.499 7.621 -0.122 RESID 33 (L): N 119.432 119.432 119.339 0.093 RESID 33 (L): HA 3.918 3.918 4.114 -0.197 RESID 33 (L): C 175.740 175.740 177.963 -2.223 RESID 33 (L): CA 57.269 57.269 57.177 0.092 RESID 33 (L): CB 40.981 40.981 41.069 -0.089 RESID 33 (L): H 9.062 9.062 8.304 0.758 RESID 34 (K): N 119.090 119.090 120.715 -1.625 RESID 34 (K): HA 3.654 3.654 3.858 -0.204 RESID 34 (K): C 175.916 175.916 178.317 -2.401 RESID 34 (K): CA 60.284 60.284 60.300 -0.016 RESID 34 (K): CB 31.400 31.400 32.100 -0.700 RESID 34 (K): H 8.236 8.236 8.490 -0.254 RESID 35 (E): N 117.482 117.482 119.530 -2.048 RESID 35 (E): HA 3.997 3.997 3.995 0.002 RESID 35 (E): C 174.549 174.549 178.589 -4.040 RESID 35 (E): CA 59.229 59.229 59.535 -0.306 RESID 35 (E): CB 28.833 28.833 29.336 -0.503 RESID 35 (E): H 7.734 7.734 7.613 0.121 RESID 36 (L): N 124.601 124.601 118.889 5.712 RESID 36 (L): HA 2.688 2.688 3.890 -1.202 RESID 36 (L): C 174.780 174.780 179.117 -4.337 RESID 36 (L): CA 59.327 59.327 58.011 1.316 RESID 36 (L): CB 41.635 41.635 41.210 0.425 RESID 36 (L): H 8.308 8.308 7.214 1.094 RESID 37 (L): N 118.901 118.901 118.842 0.059 RESID 37 (L): HA 3.733 3.733 3.921 -0.188 RESID 37 (L): C 174.771 174.771 179.234 -4.463 RESID 37 (L): CA 57.913 57.913 58.108 -0.195 RESID 37 (L): CB 41.286 41.286 41.220 0.066 RESID 37 (L): H 8.663 8.663 8.336 0.327 RESID 38 (Q): N 114.582 114.582 118.770 -4.188 RESID 38 (Q): HA 3.957 3.957 4.023 -0.066 RESID 38 (Q): C 175.747 175.747 177.693 -1.946 RESID 38 (Q): CA 58.171 58.171 58.973 -0.802 RESID 38 (Q): CB 28.629 28.629 28.854 -0.225 RESID 38 (Q): H 8.507 8.507 8.269 0.238 RESID 39 (T): N 110.227 110.227 113.445 -3.218 RESID 39 (T): HA 4.252 4.252 3.883 0.369 RESID 39 (T): C 176.966 176.966 175.954 1.012 RESID 39 (T): CA 64.485 64.485 65.323 -0.839 RESID 39 (T): CB 69.254 69.254 68.785 0.469 RESID 39 (T): H 7.845 7.845 7.987 -0.142 RESID 40 (E): N 117.400 117.400 120.663 -3.263 RESID 40 (E): HA 4.150 4.150 4.205 -0.055 RESID 40 (E): C 177.343 177.343 176.854 0.489 RESID 40 (E): CA 56.569 56.569 58.377 -1.808 RESID 40 (E): CB 29.581 29.581 30.106 -0.525 RESID 40 (E): H 8.460 8.460 8.086 0.374 RESID 41 (L): HA 5.027 5.027 4.557 0.470 RESID 41 (L): C 176.458 176.458 177.843 -1.385 RESID 41 (L): CA 52.435 52.435 53.869 -1.434 RESID 41 (L): CB 43.307 43.307 42.642 0.665 RESID 42 (S): N 116.528 116.528 119.898 -3.370 RESID 42 (S): HA 4.062 4.062 4.444 -0.382 RESID 42 (S): CA 61.213 61.213 61.321 -0.108 RESID 42 (S): CB 62.378 62.378 63.047 -0.669 RESID 42 (S): H 8.246 8.246 9.021 -0.775 RESID 43 (G): N 111.367 111.367 108.554 2.813 RESID 43 (G): C 177.750 177.750 175.740 2.010 RESID 43 (G): CA 45.738 45.738 46.269 -0.531 RESID 43 (G): H 8.850 8.850 8.599 0.251 RESID 44 (F): N 122.213 122.213 121.103 1.110 RESID 44 (F): HA 4.363 4.363 4.107 0.256 RESID 44 (F): C 176.428 176.428 177.057 -0.629 RESID 44 (F): CA 59.513 59.513 59.403 0.110 RESID 44 (F): CB 39.332 39.332 38.117 1.215 RESID 44 (F): H 7.936 7.936 8.074 -0.138 RESID 45 (L): N 119.395 119.395 120.988 -1.593 RESID 45 (L): HA 4.031 4.031 3.335 0.696 RESID 45 (L): C 177.212 177.212 179.144 -1.932 RESID 45 (L): CA 57.368 57.368 57.074 0.294 RESID 45 (L): CB 40.041 40.041 40.515 -0.474 RESID 45 (L): H 8.133 8.133 6.684 1.449 RESID 46 (D): N 117.384 117.384 119.409 -2.025 RESID 46 (D): HA 4.382 4.382 4.350 0.032 RESID 46 (D): C 176.684 176.684 178.450 -1.766 RESID 46 (D): CA 55.312 55.312 57.152 -1.840 RESID 46 (D): CB 40.540 40.540 39.884 0.656 RESID 46 (D): H 8.139 8.139 8.538 -0.399 RESID 47 (A): N 121.052 121.052 122.229 -1.177 RESID 47 (A): HA 4.164 4.164 4.031 0.133 RESID 47 (A): CA 52.545 52.545 54.645 -2.100 RESID 47 (A): CB 18.349 18.349 18.522 -0.173 RESID 47 (A): H 7.637 7.637 7.804 -0.167 RESID 48 (Q): N 116.271 116.271 117.297 -1.026 RESID 48 (Q): HA 4.140 4.140 4.070 0.070 RESID 48 (Q): CA 54.979 54.979 57.937 -2.958 RESID 48 (Q): CB 28.071 28.071 28.933 -0.862 RESID 48 (Q): H 7.661 7.661 7.576 0.085 RESID 49 (K): HA 4.129 4.129 4.253 -0.124 RESID 49 (K): C 177.345 177.345 175.268 2.077 RESID 49 (K): CA 56.247 56.247 56.427 -0.180 RESID 49 (K): CB 31.780 31.780 32.962 -1.182 RESID 50 (D): N 118.526 118.526 122.804 -4.278 RESID 50 (D): HA 4.657 4.657 4.379 0.278 RESID 50 (D): C 177.422 177.422 177.085 0.337 RESID 50 (D): CA 53.834 53.834 55.259 -1.425 RESID 50 (D): CB 41.689 41.689 39.736 1.953 RESID 50 (D): H 7.975 7.975 8.919 -0.944 RESID 51 (V): N 120.868 120.868 118.599 2.269 RESID 51 (V): HA 3.980 3.980 3.783 0.197 RESID 51 (V): C 177.212 177.212 176.829 0.383 RESID 51 (V): CA 63.349 63.349 65.408 -2.059 RESID 51 (V): CB 31.736 31.736 31.888 -0.152 RESID 51 (V): H 8.225 8.225 8.395 -0.170 RESID 52 (D): N 121.054 121.054 120.640 0.414 RESID 52 (D): HA 4.778 4.778 4.325 0.453 RESID 52 (D): C 176.912 176.912 178.052 -1.140 RESID 52 (D): CA 53.389 53.389 57.407 -4.018 RESID 52 (D): CB 40.072 40.072 40.070 0.002 RESID 52 (D): H 8.403 8.403 8.384 0.019 RESID 53 (A): N 123.449 123.449 122.587 0.862 RESID 53 (A): HA 3.937 3.937 4.080 -0.143 RESID 53 (A): C 174.124 174.124 179.405 -5.281 RESID 53 (A): CA 54.963 54.963 54.817 0.146 RESID 53 (A): CB 18.873 18.873 18.297 0.576 RESID 53 (A): H 7.757 7.757 7.971 -0.214 RESID 54 (V): N 116.105 116.105 118.399 -2.294 RESID 54 (V): HA 3.458 3.458 3.512 -0.054 RESID 54 (V): C 176.953 176.953 177.384 -0.431 RESID 54 (V): CA 65.895 65.895 66.784 -0.890 RESID 54 (V): CB 30.580 30.580 31.398 -0.818 RESID 54 (V): H 8.281 8.281 8.107 0.174 RESID 55 (D): N 120.466 120.466 119.528 0.938 RESID 55 (D): HA 4.165 4.165 4.346 -0.181 RESID 55 (D): C 174.997 174.997 178.135 -3.138 RESID 55 (D): CA 57.200 57.200 57.574 -0.374 RESID 55 (D): CB 40.520 40.520 40.735 -0.215 RESID 55 (D): H 7.667 7.667 8.167 -0.500 RESID 56 (K): N 119.065 119.065 119.220 -0.155 RESID 56 (K): HA 3.979 3.979 4.036 -0.057 RESID 56 (K): C 174.602 174.602 179.270 -4.668 RESID 56 (K): CA 58.545 58.545 59.249 -0.704 RESID 56 (K): CB 31.600 31.600 32.509 -0.909 RESID 56 (K): H 7.628 7.628 7.331 0.297 RESID 57 (V): N 119.756 119.756 119.631 0.125 RESID 57 (V): HA 3.727 3.727 3.737 -0.010 RESID 57 (V): C 175.782 175.782 178.474 -2.692 RESID 57 (V): CA 65.599 65.599 66.164 -0.565 RESID 57 (V): CB 31.247 31.247 31.584 -0.337 RESID 57 (V): H 7.920 7.920 8.138 -0.218 RESID 58 (M): N 118.541 118.541 118.796 -0.255 RESID 58 (M): HA 3.936 3.936 4.183 -0.247 RESID 58 (M): C 176.330 176.330 177.111 -0.781 RESID 58 (M): CA 58.620 58.620 59.436 -0.816 RESID 58 (M): CB 32.002 32.002 32.430 -0.428 RESID 58 (M): H 8.426 8.426 8.368 0.058 RESID 59 (K): N 116.084 116.084 117.617 -1.533 RESID 59 (K): HA 3.936 3.936 3.993 -0.057 RESID 59 (K): C 176.918 176.918 178.467 -1.549 RESID 59 (K): CA 58.674 58.674 58.928 -0.254 RESID 59 (K): CB 32.602 32.602 31.313 1.289 RESID 59 (K): H 7.623 7.623 7.559 0.064 RESID 60 (E): N 117.227 117.227 117.659 -0.432 RESID 60 (E): HA 4.055 4.055 4.117 -0.062 RESID 60 (E): C 175.146 175.146 178.611 -3.465 RESID 60 (E): CA 58.031 58.031 58.426 -0.395 RESID 60 (E): CB 29.315 29.315 29.352 -0.036 RESID 60 (E): H 7.592 7.592 7.606 -0.014 RESID 61 (L): N 116.051 116.051 118.138 -2.087 RESID 61 (L): HA 4.363 4.363 4.167 0.196 RESID 61 (L): CA 54.859 54.859 56.995 -2.136 RESID 61 (L): CB 43.577 43.577 41.964 1.613 RESID 61 (L): H 8.045 8.045 7.264 0.781 RESID 62 (D): N 116.891 116.891 119.012 -2.121 RESID 62 (D): HA 4.700 4.700 4.905 -0.205 RESID 62 (D): C 176.806 176.806 176.991 -0.185 RESID 62 (D): CA 53.116 53.116 53.639 -0.523 RESID 62 (D): CB 38.651 38.651 38.710 -0.059 RESID 62 (D): H 8.008 8.008 8.262 -0.254 RESID 63 (E): N 129.185 129.185 123.175 6.010 RESID 63 (E): HA 4.054 4.054 4.026 0.028 RESID 63 (E): C 175.826 175.826 177.176 -1.350 RESID 63 (E): CA 58.318 58.318 59.046 -0.728 RESID 63 (E): CB 30.218 30.218 29.826 0.392 RESID 63 (E): H 8.347 8.347 7.902 0.446 RESID 64 (N): N 112.618 112.618 114.935 -2.317 RESID 64 (N): HA 4.748 4.748 4.680 0.068 RESID 64 (N): C 176.855 176.855 176.423 0.432 RESID 64 (N): CA 51.626 51.626 52.583 -0.957 RESID 64 (N): CB 36.873 36.873 38.199 -1.326 RESID 64 (N): H 7.978 7.978 7.919 0.059 RESID 65 (G): N 109.111 109.111 109.127 -0.016 RESID 65 (G): C 178.426 178.426 175.028 3.398 RESID 65 (G): CA 47.039 47.039 46.277 0.762 RESID 65 (G): H 7.543 7.543 8.130 -0.587 RESID 66 (D): N 119.205 119.205 119.473 -0.268 RESID 66 (D): HA 4.541 4.541 4.406 0.135 RESID 66 (D): C 176.015 176.015 177.845 -1.830 RESID 66 (D): CA 52.839 52.839 55.026 -2.187 RESID 66 (D): CB 39.876 39.876 41.110 -1.234 RESID 66 (D): H 8.113 8.113 8.140 -0.027 RESID 67 (G): N 113.254 113.254 107.248 6.006 RESID 67 (G): C 180.780 180.780 173.696 7.084 RESID 67 (G): CA 45.213 45.213 44.995 0.218 RESID 67 (G): H 10.267 10.267 8.798 1.469 RESID 68 (E): N 116.975 116.975 119.845 -2.870 RESID 68 (E): HA 4.810 4.810 4.634 0.176 RESID 68 (E): C 178.130 178.130 174.453 3.677 RESID 68 (E): CA 54.130 54.130 54.949 -0.819 RESID 68 (E): CB 35.752 35.752 33.465 2.287 RESID 68 (E): H 7.714 7.714 8.450 -0.736 RESID 69 (V): N 125.146 125.146 120.612 4.534 RESID 69 (V): HA 5.249 5.249 4.635 0.614 RESID 69 (V): C 177.413 177.413 174.700 2.713 RESID 69 (V): CA 60.702 60.702 61.621 -0.919 RESID 69 (V): CB 33.487 33.487 33.558 -0.071 RESID 69 (V): H 9.389 9.389 7.883 1.506 RESID 70 (D): N 129.202 129.202 124.128 5.074 RESID 70 (D): HA 5.169 5.169 5.004 0.165 RESID 70 (D): C 178.332 178.332 176.917 1.415 RESID 70 (D): CA 52.145 52.145 51.485 0.660 RESID 70 (D): CB 41.097 41.097 44.291 -3.194 RESID 70 (D): H 9.109 9.109 8.335 0.774 RESID 71 (F): N 118.298 118.298 125.026 -6.728 RESID 71 (F): HA 2.927 2.927 3.778 -0.851 RESID 71 (F): C 176.763 176.763 176.808 -0.045 RESID 71 (F): CA 63.051 63.051 61.834 1.217 RESID 71 (F): CB 38.989 38.989 38.808 0.181 RESID 71 (F): H 8.938 8.938 8.741 0.197 RESID 72 (Q): N 116.762 116.762 117.977 -1.215 RESID 72 (Q): HA 3.694 3.694 3.694 -0.000 RESID 72 (Q): C 175.208 175.208 178.021 -2.813 RESID 72 (Q): CA 59.219 59.219 59.668 -0.449 RESID 72 (Q): CB 27.806 27.806 28.153 -0.347 RESID 72 (Q): H 7.997 7.997 8.527 -0.530 RESID 73 (E): N 120.146 120.146 119.914 0.232 RESID 73 (E): HA 4.096 4.096 3.963 0.133 RESID 73 (E): C 174.746 174.746 178.796 -4.050 RESID 73 (E): CA 58.104 58.104 59.529 -1.425 RESID 73 (E): CB 29.846 29.846 29.430 0.416 RESID 73 (E): H 8.289 8.289 7.599 0.690 RESID 74 (Y): N 121.506 121.506 121.690 -0.184 RESID 74 (Y): HA 4.113 4.113 4.128 -0.015 RESID 74 (Y): C 176.925 176.925 177.454 -0.529 RESID 74 (Y): CA 59.101 59.101 61.625 -2.524 RESID 74 (Y): CB 37.372 37.372 38.566 -1.194 RESID 74 (Y): H 8.324 8.324 8.563 -0.239 RESID 75 (V): N 120.725 120.725 118.915 1.810 RESID 75 (V): HA 2.873 2.873 3.321 -0.448 RESID 75 (V): C 176.738 176.738 177.870 -1.132 RESID 75 (V): CA 65.880 65.880 66.350 -0.470 RESID 75 (V): CB 31.000 31.000 30.616 0.384 RESID 75 (V): H 8.074 8.074 8.227 -0.153 RESID 76 (V): N 120.118 120.118 119.599 0.519 RESID 76 (V): HA 3.420 3.420 3.564 -0.144 RESID 76 (V): C 174.620 174.620 178.198 -3.578 RESID 76 (V): CA 66.409 66.409 66.512 -0.103 RESID 76 (V): CB 30.776 30.776 31.099 -0.323 RESID 76 (V): H 7.119 7.119 7.539 -0.420 RESID 77 (L): N 120.709 120.709 121.023 -0.314 RESID 77 (L): HA 4.030 4.030 4.011 0.019 RESID 77 (L): C 175.943 175.943 178.762 -2.819 RESID 77 (L): CA 56.940 56.940 58.245 -1.305 RESID 77 (L): CB 41.108 41.108 41.936 -0.828 RESID 77 (L): H 6.865 6.865 7.903 -1.038 RESID 78 (V): N 116.930 116.930 115.160 1.770 RESID 78 (V): HA 3.140 3.140 3.472 -0.332 RESID 78 (V): C 174.150 174.150 177.299 -3.149 RESID 78 (V): CA 66.378 66.378 65.756 0.622 RESID 78 (V): CB 30.229 30.229 31.001 -0.772 RESID 78 (V): H 7.539 7.539 8.015 -0.476 RESID 79 (A): N 124.551 124.551 122.468 2.083 RESID 79 (A): HA 3.692 3.692 3.915 -0.223 RESID 79 (A): C 175.111 175.111 179.155 -4.044 RESID 79 (A): CA 55.492 55.492 55.179 0.313 RESID 79 (A): CB 17.463 17.463 17.987 -0.524 RESID 79 (A): H 8.918 8.918 8.289 0.629 RESID 80 (A): N 120.223 120.223 121.080 -0.857 RESID 80 (A): HA 4.065 4.065 4.119 -0.054 RESID 80 (A): C 171.473 171.473 179.290 -7.817 RESID 80 (A): CA 54.926 54.926 54.622 0.304 RESID 80 (A): CB 17.426 17.426 18.379 -0.953 RESID 80 (A): H 7.760 7.760 7.786 -0.026 RESID 81 (L): N 119.090 119.090 119.595 -0.505 RESID 81 (L): HA 4.088 4.088 3.991 0.097 RESID 81 (L): C 174.008 174.008 178.665 -4.657 RESID 81 (L): CA 57.657 57.657 57.828 -0.171 RESID 81 (L): CB 42.231 42.231 41.736 0.495 RESID 81 (L): H 8.542 8.542 8.014 0.528 RESID 82 (T): N 119.585 119.585 113.852 5.733 RESID 82 (T): HA 4.332 4.332 3.984 0.348 RESID 82 (T): C 176.758 176.758 176.718 0.040 RESID 82 (T): CA 67.286 67.286 66.097 1.189 RESID 82 (T): CB 68.127 68.127 68.692 -0.565 RESID 82 (T): H 8.421 8.421 7.967 0.454 RESID 83 (V): N 121.934 121.934 121.477 0.457 RESID 83 (V): HA 3.715 3.715 3.656 0.059 RESID 83 (V): C 175.556 175.556 177.564 -2.008 RESID 83 (V): CA 66.903 66.903 66.497 0.406 RESID 83 (V): CB 31.546 31.546 31.745 -0.199 RESID 83 (V): H 8.077 8.077 7.410 0.667 RESID 84 (A): N 121.367 121.367 122.154 -0.787 RESID 84 (A): HA 4.201 4.201 4.095 0.106 RESID 84 (A): C 173.936 173.936 179.534 -5.598 RESID 84 (A): CA 55.280 55.280 55.169 0.111 RESID 84 (A): CB 17.607 17.607 17.927 -0.320 RESID 84 (A): H 7.835 7.835 8.363 -0.528 RESID 85 (C): N 116.731 116.731 116.532 0.199 RESID 85 (C): HA 4.237 4.237 4.105 0.132 RESID 85 (C): CA 56.651 56.651 64.223 -7.572 RESID 85 (C): CB 38.970 38.970 26.338 12.632 RESID 85 (C): H 8.244 8.244 7.843 0.401 RESID 86 (N): HA 4.383 4.383 4.497 -0.114 RESID 86 (N): CA 54.979 54.979 56.632 -1.653 RESID 86 (N): CB 40.491 40.491 38.481 2.010 RESID 87 (N): N 120.372 120.372 118.689 1.683 RESID 87 (N): HA 4.397 4.397 4.757 -0.360 RESID 87 (N): CA 54.969 54.969 55.956 -0.987 RESID 87 (N): CB 37.388 37.388 38.132 -0.744 RESID 87 (N): H 7.539 7.539 7.727 -0.188 RESID 88 (F): N 118.684 118.684 121.567 -2.883 RESID 88 (F): HA 4.372 4.372 4.172 0.200 RESID 88 (F): C 177.050 177.050 177.230 -0.180 RESID 88 (F): CA 59.373 59.373 61.671 -2.298 RESID 88 (F): CB 39.019 39.019 39.126 -0.107 RESID 88 (F): H 7.862 7.862 8.563 -0.701 RESID 89 (F): N 118.515 118.515 119.226 -0.711 RESID 89 (F): HA 4.288 4.288 4.015 0.273 RESID 89 (F): CA 59.258 59.258 62.006 -2.748 RESID 89 (F): CB 39.232 39.232 38.591 0.641 RESID 89 (F): H 7.898 7.898 7.681 0.217 RESID 90 (W): N 118.964 118.964 117.686 1.278 RESID 90 (W): HA 4.485 4.485 4.305 0.180 RESID 90 (W): C 174.481 174.481 177.844 -3.363 RESID 90 (W): CA 57.371 57.371 59.092 -1.721 RESID 90 (W): CB 29.276 29.276 29.386 -0.110 RESID 90 (W): H 7.773 7.773 7.505 0.268 RESID 91 (E): N 120.150 120.150 117.340 2.810 RESID 91 (E): HA 4.057 4.057 4.067 -0.010 RESID 91 (E): CA 57.977 57.977 57.251 0.727 RESID 91 (E): CB 30.094 30.094 29.415 0.679 RESID 91 (E): H 7.812 7.812 7.465 0.347 RESID 92 (N): HA 4.668 4.668 3.982 0.686 RESID 92 (N): C 175.577 175.577 173.505 2.072 RESID 92 (N): CA 52.806 52.806 53.684 -0.878 RESID 92 (N): CB 38.795 38.795 37.204 1.591 N HA C CA CB H RESID 3 (E): 2.575 0.057 -4.878 1.220 -0.578 0.668 RESID 4 (L): 0.498 0.072 ----- 0.617 0.127 0.883 RESID 5 (E): ----- 0.048 -4.815 -0.123 -0.377 ----- RESID 6 (T): 0.751 -0.016 0.649 0.068 -0.065 0.823 RESID 7 (A): 1.293 -0.016 -6.880 -0.036 -0.763 0.710 RESID 8 (M): -0.011 0.124 -2.948 2.325 -6.110 0.128 RESID 9 (E): -0.797 -0.234 -4.568 0.177 -0.264 0.047 RESID 10 (T): 3.165 -0.006 0.813 0.533 -1.014 0.123 RESID 11 (L): -2.285 -0.350 ----- 0.476 0.371 0.541 RESID 12 (I): -0.687 0.603 -2.744 -0.263 1.530 0.058 RESID 13 (N): 2.883 0.035 -3.361 -0.272 -0.643 0.583 RESID 14 (V): 0.442 0.232 -1.446 -0.718 -0.356 0.751 RESID 15 (F): -4.025 -0.626 -1.102 0.226 -0.200 -1.644 RESID 16 (H): -4.800 0.810 -1.377 -0.747 -1.276 -0.915 RESID 17 (A): 2.113 0.493 -5.056 -1.044 -0.545 0.021 RESID 18 (H): -3.170 0.183 -0.027 -2.182 2.457 -1.020 RESID 19 (S): -0.738 -0.484 -0.310 0.321 -1.427 0.552 RESID 20 (G): 2.822 ----- 4.201 -1.188 ----- -0.315 RESID 21 (K): 0.817 -0.116 -0.978 0.532 -0.726 -0.395 RESID 22 (E): -2.774 0.208 0.295 -1.209 3.512 1.669 RESID 23 (G): 1.126 ----- ----- 0.150 ----- -0.315 RESID 24 (D): ----- 0.045 -3.499 -0.497 2.630 ----- RESID 25 (K): ----- 0.363 ----- -1.365 -1.423 ----- RESID 26 (Y): 4.703 0.129 3.873 -4.003 -0.834 1.046 RESID 27 (K): -3.958 0.466 4.232 -0.135 3.177 -0.608 RESID 28 (L): -0.337 0.062 2.025 -0.681 -2.777 1.454 RESID 29 (S): 0.955 -0.259 3.493 -0.618 -1.091 1.744 RESID 30 (K): -3.078 -0.135 -2.891 0.500 -0.494 -0.160 RESID 31 (K): 0.629 -0.085 -4.428 -0.306 0.513 -0.416 RESID 32 (E): -0.094 -0.071 -4.108 -0.854 1.106 -0.122 RESID 33 (L): 0.093 -0.197 -2.223 0.092 -0.089 0.758 RESID 34 (K): -1.625 -0.204 -2.401 -0.016 -0.700 -0.254 RESID 35 (E): -2.048 0.002 -4.040 -0.306 -0.503 0.121 RESID 36 (L): 5.712 -1.202 -4.337 1.316 0.425 1.094 RESID 37 (L): 0.059 -0.188 -4.463 -0.195 0.066 0.327 RESID 38 (Q): -4.188 -0.066 -1.946 -0.802 -0.225 0.238 RESID 39 (T): -3.218 0.369 1.012 -0.839 0.469 -0.142 RESID 40 (E): -3.263 -0.055 0.489 -1.808 -0.525 0.374 RESID 41 (L): ----- 0.470 -1.385 -1.434 0.665 ----- RESID 42 (S): -3.370 -0.382 ----- -0.108 -0.669 -0.775 RESID 43 (G): 2.813 ----- 2.010 -0.531 ----- 0.251 RESID 44 (F): 1.110 0.256 -0.629 0.110 1.215 -0.138 RESID 45 (L): -1.593 0.696 -1.932 0.294 -0.474 1.449 RESID 46 (D): -2.025 0.032 -1.766 -1.840 0.656 -0.399 RESID 47 (A): -1.177 0.133 ----- -2.100 -0.173 -0.167 RESID 48 (Q): -1.026 0.070 ----- -2.958 -0.862 0.085 RESID 49 (K): ----- -0.124 2.077 -0.180 -1.182 ----- RESID 50 (D): -4.278 0.278 0.337 -1.425 1.953 -0.944 RESID 51 (V): 2.269 0.197 0.383 -2.059 -0.152 -0.170 RESID 52 (D): 0.414 0.453 -1.140 -4.018 0.002 0.019 RESID 53 (A): 0.862 -0.143 -5.281 0.146 0.576 -0.214 RESID 54 (V): -2.294 -0.054 -0.431 -0.890 -0.818 0.174 RESID 55 (D): 0.938 -0.181 -3.138 -0.374 -0.215 -0.500 RESID 56 (K): -0.155 -0.057 -4.668 -0.704 -0.909 0.297 RESID 57 (V): 0.125 -0.010 -2.692 -0.565 -0.337 -0.218 RESID 58 (M): -0.255 -0.247 -0.781 -0.816 -0.428 0.058 RESID 59 (K): -1.533 -0.057 -1.549 -0.254 1.289 0.064 RESID 60 (E): -0.432 -0.062 -3.465 -0.395 -0.036 -0.014 RESID 61 (L): -2.087 0.196 ----- -2.136 1.613 0.781 RESID 62 (D): -2.121 -0.205 -0.185 -0.523 -0.059 -0.254 RESID 63 (E): 6.010 0.028 -1.350 -0.728 0.392 0.446 RESID 64 (N): -2.317 0.068 0.432 -0.957 -1.326 0.059 RESID 65 (G): -0.016 ----- 3.398 0.762 ----- -0.587 RESID 66 (D): -0.268 0.135 -1.830 -2.187 -1.234 -0.027 RESID 67 (G): 6.006 ----- 7.084 0.218 ----- 1.469 RESID 68 (E): -2.870 0.176 3.677 -0.819 2.287 -0.736 RESID 69 (V): 4.534 0.614 2.713 -0.919 -0.071 1.506 RESID 70 (D): 5.074 0.165 1.415 0.660 -3.194 0.774 RESID 71 (F): -6.728 -0.851 -0.045 1.217 0.181 0.197 RESID 72 (Q): -1.215 -0.000 -2.813 -0.449 -0.347 -0.530 RESID 73 (E): 0.232 0.133 -4.050 -1.425 0.416 0.690 RESID 74 (Y): -0.184 -0.015 -0.529 -2.524 -1.194 -0.239 RESID 75 (V): 1.810 -0.448 -1.132 -0.470 0.384 -0.153 RESID 76 (V): 0.519 -0.144 -3.578 -0.103 -0.323 -0.420 RESID 77 (L): -0.314 0.019 -2.819 -1.305 -0.828 -1.038 RESID 78 (V): 1.770 -0.332 -3.149 0.622 -0.772 -0.476 RESID 79 (A): 2.083 -0.223 -4.044 0.313 -0.524 0.629 RESID 80 (A): -0.857 -0.054 -7.817 0.304 -0.953 -0.026 RESID 81 (L): -0.505 0.097 -4.657 -0.171 0.495 0.528 RESID 82 (T): 5.733 0.348 0.040 1.189 -0.565 0.454 RESID 83 (V): 0.457 0.059 -2.008 0.406 -0.199 0.667 RESID 84 (A): -0.787 0.106 -5.598 0.111 -0.320 -0.528 RESID 85 (C): 0.199 0.132 ----- -7.572 12.632 0.401 RESID 86 (N): ----- -0.114 ----- -1.653 2.010 ----- RESID 87 (N): 1.683 -0.360 ----- -0.987 -0.744 -0.188 RESID 88 (F): -2.883 0.200 -0.180 -2.298 -0.107 -0.701 RESID 89 (F): -0.711 0.273 ----- -2.748 0.641 0.217 RESID 90 (W): 1.278 0.180 -3.363 -1.721 -0.110 0.268 RESID 91 (E): 2.810 -0.010 ----- 0.727 0.679 0.347 RESID 92 (N): ----- 0.686 2.072 -0.878 1.591 ----- DATA CS_STAT_INFO N RMS: 2.559 ppm Count: 84 Average Difference: 0.042 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 96 Average Difference: -0.047 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 3.150 ppm Count: 78 Average Difference: 1.329 +/- 2.874 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 91 Average Difference: 0.641 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.881 ppm Count: 86 Average Difference: -0.046 +/- 1.892 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 84 Average Difference: -0.137 +/- 0.655 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 119.194 -0.960 RESID 2 (S): HA 4.750 4.750 4.710 0.040 RESID 2 (S): C 178.105 178.105 175.435 2.670 RESID 2 (S): CA 57.133 57.133 57.448 -0.315 RESID 2 (S): CB 64.624 64.624 65.593 -0.969 RESID 2 (S): H 9.007 9.007 8.439 0.568 RESID 3 (E): N 123.466 123.466 124.351 -0.885 RESID 3 (E): HA 4.139 4.139 4.081 0.058 RESID 3 (E): C 173.854 173.854 178.380 -4.526 RESID 3 (E): CA 60.110 60.110 58.905 1.205 RESID 3 (E): CB 28.900 28.900 29.558 -0.658 RESID 3 (E): H 9.436 9.436 8.978 0.458 RESID 4 (L): N 119.878 119.878 118.612 1.266 RESID 4 (L): HA 4.086 4.086 3.987 0.099 RESID 4 (L): CA 57.909 57.909 57.449 0.460 RESID 4 (L): CB 41.405 41.405 41.339 0.066 RESID 4 (L): H 8.891 8.891 8.184 0.707 RESID 5 (E): HA 4.011 4.011 4.079 -0.068 RESID 5 (E): C 173.709 173.709 178.633 -4.924 RESID 5 (E): CA 59.596 59.596 59.532 0.064 RESID 5 (E): CB 29.055 29.055 29.218 -0.163 RESID 6 (T): N 116.614 116.614 115.551 1.063 RESID 6 (T): HA 4.019 4.019 4.075 -0.056 RESID 6 (T): C 176.965 176.965 176.215 0.750 RESID 6 (T): CA 66.175 66.175 66.543 -0.368 RESID 6 (T): CB 68.280 68.280 68.257 0.022 RESID 6 (T): H 8.316 8.316 7.573 0.743 RESID 7 (A): N 126.118 126.118 124.780 1.338 RESID 7 (A): HA 4.136 4.136 4.184 -0.048 RESID 7 (A): C 173.544 173.544 180.047 -6.503 RESID 7 (A): CA 54.838 54.838 54.846 -0.008 RESID 7 (A): CB 17.450 17.450 18.257 -0.807 RESID 7 (A): H 8.167 8.167 7.595 0.572 RESID 8 (M): N 117.610 117.610 117.965 -0.355 RESID 8 (M): HA 4.174 4.174 4.072 0.102 RESID 8 (M): C 175.513 175.513 178.733 -3.220 RESID 8 (M): CA 61.988 61.988 59.504 2.484 RESID 8 (M): CB 26.277 26.277 32.460 -6.183 RESID 8 (M): H 8.286 8.286 7.720 0.566 RESID 9 (E): N 117.751 117.751 119.071 -1.320 RESID 9 (E): HA 3.920 3.920 4.061 -0.141 RESID 9 (E): C 174.479 174.479 179.065 -4.586 RESID 9 (E): CA 59.419 59.419 59.462 -0.043 RESID 9 (E): CB 29.014 29.014 29.642 -0.628 RESID 9 (E): H 8.055 8.055 7.901 0.154 RESID 10 (T): N 117.936 117.936 114.685 3.251 RESID 10 (T): HA 4.083 4.083 4.167 -0.084 RESID 10 (T): C 177.781 177.781 176.657 1.124 RESID 10 (T): CA 66.869 66.869 66.464 0.405 RESID 10 (T): CB 67.663 67.663 68.674 -1.011 RESID 10 (T): H 8.398 8.398 8.249 0.149 RESID 11 (L): N 119.632 119.632 122.000 -2.368 RESID 11 (L): HA 3.956 3.956 4.376 -0.420 RESID 11 (L): CA 58.868 58.868 58.417 0.451 RESID 11 (L): CB 41.597 41.597 41.252 0.345 RESID 11 (L): H 8.134 8.134 7.615 0.519 RESID 12 (I): N 119.532 119.532 120.026 -0.494 RESID 12 (I): HA 3.968 3.968 3.333 0.635 RESID 12 (I): C 175.378 175.378 178.043 -2.665 RESID 12 (I): CA 65.372 65.372 65.771 -0.399 RESID 12 (I): CB 38.932 38.932 37.363 1.569 RESID 12 (I): H 7.751 7.751 7.758 -0.007 RESID 13 (N): N 121.617 121.617 119.051 2.566 RESID 13 (N): HA 4.527 4.527 4.421 0.106 RESID 13 (N): C 174.457 174.457 177.793 -3.336 RESID 13 (N): CA 56.060 56.060 56.336 -0.276 RESID 13 (N): CB 37.657 37.657 38.727 -1.070 RESID 13 (N): H 9.012 9.012 8.502 0.510 RESID 14 (V): N 120.538 120.538 118.273 2.265 RESID 14 (V): HA 3.815 3.815 4.004 -0.189 RESID 14 (V): C 176.194 176.194 177.584 -1.390 RESID 14 (V): CA 66.080 66.080 65.162 0.918 RESID 14 (V): CB 31.571 31.571 31.013 0.558 RESID 14 (V): H 8.951 8.951 8.463 0.488 RESID 15 (F): N 117.397 117.397 122.716 -5.319 RESID 15 (F): HA 3.469 3.469 4.105 -0.636 RESID 15 (F): C 176.028 176.028 177.137 -1.109 RESID 15 (F): CA 62.163 62.163 62.683 -0.520 RESID 15 (F): CB 38.935 38.935 39.199 -0.264 RESID 15 (F): H 6.953 6.953 8.620 -1.667 RESID 16 (H): N 115.032 115.032 119.891 -4.859 RESID 16 (H): HA 4.836 4.836 4.135 0.701 RESID 16 (H): C 176.028 176.028 177.245 -1.217 RESID 16 (H): CA 58.017 58.017 59.705 -1.688 RESID 16 (H): CB 28.281 28.281 29.865 -1.584 RESID 16 (H): H 7.736 7.736 8.806 -1.070 RESID 17 (A): N 123.252 123.252 121.026 2.226 RESID 17 (A): HA 4.048 4.048 3.824 0.224 RESID 17 (A): C 174.507 174.507 179.734 -5.227 RESID 17 (A): CA 53.695 53.695 54.886 -1.191 RESID 17 (A): CB 17.354 17.354 17.975 -0.621 RESID 17 (A): H 8.070 8.070 8.024 0.046 RESID 18 (H): N 113.812 113.812 116.788 -2.976 RESID 18 (H): HA 4.390 4.390 4.213 0.177 RESID 18 (H): C 177.747 177.747 178.555 -0.808 RESID 18 (H): CA 56.935 56.935 59.195 -2.260 RESID 18 (H): CB 32.140 32.140 29.454 2.686 RESID 18 (H): H 7.043 7.043 8.192 -1.149 RESID 19 (S): N 113.634 113.634 116.283 -2.649 RESID 19 (S): HA 3.673 3.673 4.235 -0.562 RESID 19 (S): C 176.511 176.511 176.883 -0.372 RESID 19 (S): CA 60.926 60.926 60.880 0.046 RESID 19 (S): CB 60.919 60.919 62.741 -1.822 RESID 19 (S): H 8.489 8.489 8.215 0.274 RESID 20 (G): N 111.572 111.572 108.747 2.825 RESID 20 (G): C 179.798 179.798 175.328 4.470 RESID 20 (G): CA 45.092 45.092 46.310 -1.218 RESID 20 (G): H 7.734 7.734 8.034 -0.300 RESID 21 (K): N 122.204 122.204 120.837 1.367 RESID 21 (K): HA 3.924 3.924 3.989 -0.065 RESID 21 (K): C 176.162 176.162 177.475 -1.313 RESID 21 (K): CA 59.096 59.096 58.642 0.454 RESID 21 (K): CB 31.900 31.900 32.538 -0.639 RESID 21 (K): H 7.196 7.196 7.699 -0.503 RESID 22 (E): N 115.840 115.840 118.202 -2.362 RESID 22 (E): HA 4.667 4.667 4.430 0.237 RESID 22 (E): C 176.511 176.511 176.247 0.264 RESID 22 (E): CA 53.781 53.781 55.270 -1.488 RESID 22 (E): CB 32.641 32.641 29.201 3.439 RESID 22 (E): H 9.363 9.363 7.589 1.774 RESID 23 (G): N 111.558 111.558 110.711 0.847 RESID 23 (G): CA 45.500 45.500 45.378 0.122 RESID 23 (G): H 7.710 7.710 7.998 -0.288 RESID 24 (D): HA 4.408 4.408 4.213 0.195 RESID 24 (D): C 173.495 173.495 176.810 -3.315 RESID 24 (D): CA 54.717 54.717 55.172 -0.455 RESID 24 (D): CB 42.060 42.060 39.273 2.787 RESID 25 (K): HA 4.287 4.287 3.847 0.440 RESID 25 (K): CA 57.529 57.529 58.842 -1.313 RESID 25 (K): CB 30.909 30.909 32.365 -1.456 RESID 26 (Y): N 119.467 119.467 115.522 3.945 RESID 26 (Y): HA 4.711 4.711 4.501 0.210 RESID 26 (Y): C 179.682 179.682 176.318 3.364 RESID 26 (Y): CA 55.824 55.824 57.673 -1.849 RESID 26 (Y): CB 37.671 37.671 38.023 -0.352 RESID 26 (Y): H 9.377 9.377 8.025 1.352 RESID 27 (K): N 114.770 114.770 118.085 -3.315 RESID 27 (K): HA 5.122 5.122 4.657 0.465 RESID 27 (K): C 178.721 178.721 175.168 3.553 RESID 27 (K): CA 54.727 54.727 54.713 0.014 RESID 27 (K): CB 38.489 38.489 35.658 2.831 RESID 27 (K): H 7.100 7.100 7.711 -0.611 RESID 28 (L): N 125.858 125.858 126.446 -0.588 RESID 28 (L): HA 5.183 5.183 4.984 0.199 RESID 28 (L): C 177.490 177.490 175.701 1.789 RESID 28 (L): CA 52.333 52.333 53.367 -1.034 RESID 28 (L): CB 42.586 42.586 44.856 -2.270 RESID 28 (L): H 9.750 9.750 8.416 1.334 RESID 29 (S): N 120.926 120.926 120.515 0.411 RESID 29 (S): HA 4.560 4.560 4.797 -0.237 RESID 29 (S): C 178.943 178.943 175.538 3.405 RESID 29 (S): CA 55.907 55.907 56.146 -0.239 RESID 29 (S): CB 65.035 65.035 66.182 -1.147 RESID 29 (S): H 9.907 9.907 8.380 1.527 RESID 30 (K): N 120.263 120.263 124.192 -3.929 RESID 30 (K): HA 3.851 3.851 3.935 -0.084 RESID 30 (K): C 175.519 175.519 178.453 -2.934 RESID 30 (K): CA 60.660 60.660 60.576 0.084 RESID 30 (K): CB 31.738 31.738 32.211 -0.473 RESID 30 (K): H 8.838 8.838 8.899 -0.061 RESID 31 (K): N 118.292 118.292 118.135 0.157 RESID 31 (K): HA 3.922 3.922 3.997 -0.075 RESID 31 (K): C 174.664 174.664 179.374 -4.710 RESID 31 (K): CA 59.298 59.298 59.524 -0.226 RESID 31 (K): CB 32.665 32.665 31.930 0.735 RESID 31 (K): H 7.903 7.903 8.417 -0.514 RESID 32 (E): N 119.243 119.243 119.317 -0.074 RESID 32 (E): HA 3.907 3.907 3.975 -0.068 RESID 32 (E): C 174.836 174.836 178.927 -4.091 RESID 32 (E): CA 58.316 58.316 59.183 -0.867 RESID 32 (E): CB 30.877 30.877 29.755 1.122 RESID 32 (E): H 7.499 7.499 7.654 -0.155 RESID 33 (L): N 119.432 119.432 119.612 -0.180 RESID 33 (L): HA 3.918 3.918 4.160 -0.242 RESID 33 (L): C 175.740 175.740 178.027 -2.287 RESID 33 (L): CA 57.269 57.269 57.426 -0.157 RESID 33 (L): CB 40.981 40.981 41.299 -0.318 RESID 33 (L): H 9.062 9.062 8.310 0.752 RESID 34 (K): N 119.090 119.090 120.725 -1.635 RESID 34 (K): HA 3.654 3.654 3.843 -0.189 RESID 34 (K): C 175.916 175.916 178.264 -2.348 RESID 34 (K): CA 60.284 60.284 60.334 -0.050 RESID 34 (K): CB 31.400 31.400 32.074 -0.674 RESID 34 (K): H 8.236 8.236 8.617 -0.381 RESID 35 (E): N 117.482 117.482 119.228 -1.746 RESID 35 (E): HA 3.997 3.997 4.001 -0.004 RESID 35 (E): C 174.549 174.549 178.596 -4.047 RESID 35 (E): CA 59.229 59.229 59.615 -0.386 RESID 35 (E): CB 28.833 28.833 29.373 -0.541 RESID 35 (E): H 7.734 7.734 7.620 0.114 RESID 36 (L): N 124.601 124.601 119.469 5.132 RESID 36 (L): HA 2.688 2.688 3.931 -1.243 RESID 36 (L): C 174.780 174.780 179.369 -4.589 RESID 36 (L): CA 59.327 59.327 57.884 1.443 RESID 36 (L): CB 41.635 41.635 41.199 0.436 RESID 36 (L): H 8.308 8.308 7.197 1.111 RESID 37 (L): N 118.901 118.901 119.568 -0.667 RESID 37 (L): HA 3.733 3.733 4.036 -0.303 RESID 37 (L): C 174.771 174.771 179.728 -4.957 RESID 37 (L): CA 57.913 57.913 57.880 0.033 RESID 37 (L): CB 41.286 41.286 41.502 -0.216 RESID 37 (L): H 8.663 8.663 8.425 0.238 RESID 38 (Q): N 114.582 114.582 118.625 -4.043 RESID 38 (Q): HA 3.957 3.957 4.039 -0.082 RESID 38 (Q): C 175.747 175.747 177.748 -2.001 RESID 38 (Q): CA 58.171 58.171 59.008 -0.837 RESID 38 (Q): CB 28.629 28.629 28.954 -0.325 RESID 38 (Q): H 8.507 8.507 8.349 0.158 RESID 39 (T): N 110.227 110.227 113.743 -3.516 RESID 39 (T): HA 4.252 4.252 3.879 0.373 RESID 39 (T): C 176.966 176.966 175.769 1.197 RESID 39 (T): CA 64.485 64.485 65.807 -1.322 RESID 39 (T): CB 69.254 69.254 68.768 0.486 RESID 39 (T): H 7.845 7.845 8.007 -0.162 RESID 40 (E): N 117.400 117.400 120.473 -3.073 RESID 40 (E): HA 4.150 4.150 4.146 0.004 RESID 40 (E): C 177.343 177.343 176.846 0.497 RESID 40 (E): CA 56.569 56.569 58.543 -1.974 RESID 40 (E): CB 29.581 29.581 30.188 -0.607 RESID 40 (E): H 8.460 8.460 8.079 0.381 RESID 41 (L): HA 5.027 5.027 4.602 0.425 RESID 41 (L): C 176.458 176.458 177.750 -1.292 RESID 41 (L): CA 52.435 52.435 53.889 -1.454 RESID 41 (L): CB 43.307 43.307 42.661 0.646 RESID 42 (S): N 116.528 116.528 120.306 -3.778 RESID 42 (S): HA 4.062 4.062 4.436 -0.374 RESID 42 (S): CA 61.213 61.213 61.282 -0.069 RESID 42 (S): CB 62.378 62.378 62.834 -0.457 RESID 42 (S): H 8.246 8.246 9.048 -0.802 RESID 43 (G): N 111.367 111.367 108.322 3.045 RESID 43 (G): C 177.750 177.750 176.008 1.742 RESID 43 (G): CA 45.738 45.738 46.248 -0.510 RESID 43 (G): H 8.850 8.850 8.637 0.213 RESID 44 (F): N 122.213 122.213 121.419 0.794 RESID 44 (F): HA 4.363 4.363 4.097 0.266 RESID 44 (F): C 176.428 176.428 177.156 -0.728 RESID 44 (F): CA 59.513 59.513 59.876 -0.362 RESID 44 (F): CB 39.332 39.332 38.116 1.216 RESID 44 (F): H 7.936 7.936 8.040 -0.104 RESID 45 (L): N 119.395 119.395 120.093 -0.698 RESID 45 (L): HA 4.031 4.031 3.435 0.596 RESID 45 (L): C 177.212 177.212 179.127 -1.915 RESID 45 (L): CA 57.368 57.368 57.127 0.241 RESID 45 (L): CB 40.041 40.041 40.497 -0.456 RESID 45 (L): H 8.133 8.133 6.409 1.724 RESID 46 (D): N 117.384 117.384 118.970 -1.586 RESID 46 (D): HA 4.382 4.382 4.258 0.124 RESID 46 (D): C 176.684 176.684 178.142 -1.458 RESID 46 (D): CA 55.312 55.312 56.856 -1.544 RESID 46 (D): CB 40.540 40.540 39.843 0.697 RESID 46 (D): H 8.139 8.139 8.210 -0.071 RESID 47 (A): N 121.052 121.052 122.140 -1.088 RESID 47 (A): HA 4.164 4.164 4.047 0.117 RESID 47 (A): CA 52.545 52.545 54.613 -2.068 RESID 47 (A): CB 18.349 18.349 18.315 0.034 RESID 47 (A): H 7.637 7.637 7.819 -0.182 RESID 48 (Q): N 116.271 116.271 118.206 -1.935 RESID 48 (Q): HA 4.140 4.140 4.035 0.105 RESID 48 (Q): CA 54.979 54.979 58.626 -3.647 RESID 48 (Q): CB 28.071 28.071 28.434 -0.363 RESID 48 (Q): H 7.661 7.661 7.807 -0.146 RESID 49 (K): HA 4.129 4.129 4.087 0.042 RESID 49 (K): C 177.345 177.345 177.240 0.105 RESID 49 (K): CA 56.247 56.247 58.157 -1.910 RESID 49 (K): CB 31.780 31.780 32.744 -0.964 RESID 50 (D): N 118.526 118.526 118.027 0.499 RESID 50 (D): HA 4.657 4.657 4.776 -0.119 RESID 50 (D): C 177.422 177.422 176.146 1.276 RESID 50 (D): CA 53.834 53.834 53.240 0.594 RESID 50 (D): CB 41.689 41.689 40.977 0.712 RESID 50 (D): H 7.975 7.975 7.754 0.221 RESID 51 (V): N 120.868 120.868 124.619 -3.751 RESID 51 (V): HA 3.980 3.980 3.769 0.211 RESID 51 (V): C 177.212 177.212 176.766 0.446 RESID 51 (V): CA 63.349 63.349 65.086 -1.737 RESID 51 (V): CB 31.736 31.736 32.091 -0.355 RESID 51 (V): H 8.225 8.225 8.662 -0.437 RESID 52 (D): N 121.054 121.054 120.368 0.686 RESID 52 (D): HA 4.778 4.778 4.326 0.452 RESID 52 (D): C 176.912 176.912 177.846 -0.934 RESID 52 (D): CA 53.389 53.389 57.033 -3.644 RESID 52 (D): CB 40.072 40.072 39.865 0.206 RESID 52 (D): H 8.403 8.403 8.070 0.333 RESID 53 (A): N 123.449 123.449 121.962 1.487 RESID 53 (A): HA 3.937 3.937 4.061 -0.124 RESID 53 (A): C 174.124 174.124 179.172 -5.048 RESID 53 (A): CA 54.963 54.963 54.921 0.042 RESID 53 (A): CB 18.873 18.873 18.388 0.485 RESID 53 (A): H 7.757 7.757 7.819 -0.062 RESID 54 (V): N 116.105 116.105 114.130 1.975 RESID 54 (V): HA 3.458 3.458 3.642 -0.184 RESID 54 (V): C 176.953 176.953 177.098 -0.145 RESID 54 (V): CA 65.895 65.895 66.034 -0.139 RESID 54 (V): CB 30.580 30.580 31.230 -0.650 RESID 54 (V): H 8.281 8.281 8.075 0.206 RESID 55 (D): N 120.466 120.466 121.482 -1.016 RESID 55 (D): HA 4.165 4.165 4.430 -0.265 RESID 55 (D): C 174.997 174.997 178.667 -3.670 RESID 55 (D): CA 57.200 57.200 57.369 -0.169 RESID 55 (D): CB 40.520 40.520 39.985 0.535 RESID 55 (D): H 7.667 7.667 8.162 -0.495 RESID 56 (K): N 119.065 119.065 120.451 -1.386 RESID 56 (K): HA 3.979 3.979 4.042 -0.063 RESID 56 (K): C 174.602 174.602 179.146 -4.544 RESID 56 (K): CA 58.545 58.545 59.477 -0.932 RESID 56 (K): CB 31.600 31.600 32.531 -0.931 RESID 56 (K): H 7.628 7.628 7.459 0.169 RESID 57 (V): N 119.756 119.756 120.097 -0.341 RESID 57 (V): HA 3.727 3.727 3.643 0.084 RESID 57 (V): C 175.782 175.782 177.970 -2.188 RESID 57 (V): CA 65.599 65.599 66.807 -1.208 RESID 57 (V): CB 31.247 31.247 31.917 -0.670 RESID 57 (V): H 7.920 7.920 8.082 -0.162 RESID 58 (M): N 118.541 118.541 119.465 -0.924 RESID 58 (M): HA 3.936 3.936 4.038 -0.102 RESID 58 (M): C 176.330 176.330 177.469 -1.139 RESID 58 (M): CA 58.620 58.620 58.976 -0.356 RESID 58 (M): CB 32.002 32.002 32.440 -0.438 RESID 58 (M): H 8.426 8.426 8.321 0.105 RESID 59 (K): N 116.084 116.084 119.580 -3.496 RESID 59 (K): HA 3.936 3.936 3.892 0.044 RESID 59 (K): C 176.918 176.918 178.427 -1.509 RESID 59 (K): CA 58.674 58.674 59.772 -1.098 RESID 59 (K): CB 32.602 32.602 32.441 0.161 RESID 59 (K): H 7.623 7.623 8.270 -0.647 RESID 60 (E): N 117.227 117.227 116.648 0.579 RESID 60 (E): HA 4.055 4.055 4.145 -0.090 RESID 60 (E): C 175.146 175.146 178.432 -3.286 RESID 60 (E): CA 58.031 58.031 58.327 -0.296 RESID 60 (E): CB 29.315 29.315 29.585 -0.271 RESID 60 (E): H 7.592 7.592 7.622 -0.030 RESID 61 (L): N 116.051 116.051 120.789 -4.738 RESID 61 (L): HA 4.363 4.363 4.123 0.240 RESID 61 (L): CA 54.859 54.859 56.805 -1.946 RESID 61 (L): CB 43.577 43.577 42.617 0.960 RESID 61 (L): H 8.045 8.045 7.322 0.723 RESID 62 (D): N 116.891 116.891 116.723 0.168 RESID 62 (D): HA 4.700 4.700 5.004 -0.304 RESID 62 (D): C 176.806 176.806 176.496 0.310 RESID 62 (D): CA 53.116 53.116 53.682 -0.566 RESID 62 (D): CB 38.651 38.651 40.615 -1.964 RESID 62 (D): H 8.008 8.008 7.843 0.165 RESID 63 (E): N 129.185 129.185 127.093 2.092 RESID 63 (E): HA 4.054 4.054 4.063 -0.009 RESID 63 (E): C 175.826 175.826 177.479 -1.653 RESID 63 (E): CA 58.318 58.318 58.653 -0.335 RESID 63 (E): CB 30.218 30.218 30.112 0.106 RESID 63 (E): H 8.347 8.347 8.740 -0.393 RESID 64 (N): N 112.618 112.618 114.757 -2.139 RESID 64 (N): HA 4.748 4.748 4.724 0.024 RESID 64 (N): C 176.855 176.855 175.783 1.072 RESID 64 (N): CA 51.626 51.626 52.310 -0.684 RESID 64 (N): CB 36.873 36.873 38.314 -1.441 RESID 64 (N): H 7.978 7.978 7.913 0.065 RESID 65 (G): N 109.111 109.111 108.633 0.478 RESID 65 (G): C 178.426 178.426 175.119 3.307 RESID 65 (G): CA 47.039 47.039 46.249 0.790 RESID 65 (G): H 7.543 7.543 7.859 -0.316 RESID 66 (D): N 119.205 119.205 119.719 -0.514 RESID 66 (D): HA 4.541 4.541 4.359 0.182 RESID 66 (D): C 176.015 176.015 177.921 -1.906 RESID 66 (D): CA 52.839 52.839 54.628 -1.789 RESID 66 (D): CB 39.876 39.876 41.298 -1.422 RESID 66 (D): H 8.113 8.113 8.408 -0.295 RESID 67 (G): N 113.254 113.254 108.638 4.616 RESID 67 (G): C 180.780 180.780 173.454 7.326 RESID 67 (G): CA 45.213 45.213 44.996 0.217 RESID 67 (G): H 10.267 10.267 9.156 1.111 RESID 68 (E): N 116.975 116.975 119.262 -2.287 RESID 68 (E): HA 4.810 4.810 4.702 0.108 RESID 68 (E): C 178.130 178.130 174.586 3.544 RESID 68 (E): CA 54.130 54.130 54.778 -0.648 RESID 68 (E): CB 35.752 35.752 33.615 2.137 RESID 68 (E): H 7.714 7.714 8.745 -1.031 RESID 69 (V): N 125.146 125.146 122.185 2.961 RESID 69 (V): HA 5.249 5.249 4.624 0.625 RESID 69 (V): C 177.413 177.413 175.860 1.553 RESID 69 (V): CA 60.702 60.702 61.417 -0.715 RESID 69 (V): CB 33.487 33.487 33.266 0.221 RESID 69 (V): H 9.389 9.389 7.939 1.450 RESID 70 (D): N 129.202 129.202 127.528 1.674 RESID 70 (D): HA 5.169 5.169 5.041 0.128 RESID 70 (D): C 178.332 178.332 176.950 1.382 RESID 70 (D): CA 52.145 52.145 52.412 -0.267 RESID 70 (D): CB 41.097 41.097 43.356 -2.259 RESID 70 (D): H 9.109 9.109 8.388 0.721 RESID 71 (F): N 118.298 118.298 123.469 -5.171 RESID 71 (F): HA 2.927 2.927 3.573 -0.646 RESID 71 (F): C 176.763 176.763 176.651 0.112 RESID 71 (F): CA 63.051 63.051 61.844 1.207 RESID 71 (F): CB 38.989 38.989 38.768 0.221 RESID 71 (F): H 8.938 8.938 8.891 0.047 RESID 72 (Q): N 116.762 116.762 116.364 0.398 RESID 72 (Q): HA 3.694 3.694 3.771 -0.077 RESID 72 (Q): C 175.208 175.208 178.493 -3.285 RESID 72 (Q): CA 59.219 59.219 59.515 -0.296 RESID 72 (Q): CB 27.806 27.806 28.028 -0.222 RESID 72 (Q): H 7.997 7.997 8.869 -0.872 RESID 73 (E): N 120.146 120.146 120.728 -0.582 RESID 73 (E): HA 4.096 4.096 3.986 0.110 RESID 73 (E): C 174.746 174.746 178.619 -3.873 RESID 73 (E): CA 58.104 58.104 59.365 -1.261 RESID 73 (E): CB 29.846 29.846 29.673 0.173 RESID 73 (E): H 8.289 8.289 7.785 0.504 RESID 74 (Y): N 121.506 121.506 121.447 0.059 RESID 74 (Y): HA 4.113 4.113 4.123 -0.010 RESID 74 (Y): C 176.925 176.925 177.602 -0.677 RESID 74 (Y): CA 59.101 59.101 61.707 -2.606 RESID 74 (Y): CB 37.372 37.372 38.629 -1.257 RESID 74 (Y): H 8.324 8.324 8.347 -0.023 RESID 75 (V): N 120.725 120.725 118.647 2.078 RESID 75 (V): HA 2.873 2.873 3.349 -0.476 RESID 75 (V): C 176.738 176.738 177.842 -1.104 RESID 75 (V): CA 65.880 65.880 66.367 -0.487 RESID 75 (V): CB 31.000 31.000 30.602 0.398 RESID 75 (V): H 8.074 8.074 8.277 -0.203 RESID 76 (V): N 120.118 120.118 119.636 0.482 RESID 76 (V): HA 3.420 3.420 3.563 -0.143 RESID 76 (V): C 174.620 174.620 178.173 -3.553 RESID 76 (V): CA 66.409 66.409 66.478 -0.069 RESID 76 (V): CB 30.776 30.776 31.149 -0.373 RESID 76 (V): H 7.119 7.119 7.400 -0.281 RESID 77 (L): N 120.709 120.709 121.010 -0.301 RESID 77 (L): HA 4.030 4.030 4.020 0.010 RESID 77 (L): C 175.943 175.943 178.722 -2.779 RESID 77 (L): CA 56.940 56.940 58.172 -1.232 RESID 77 (L): CB 41.108 41.108 41.883 -0.775 RESID 77 (L): H 6.865 6.865 8.015 -1.150 RESID 78 (V): N 116.930 116.930 115.381 1.549 RESID 78 (V): HA 3.140 3.140 3.596 -0.456 RESID 78 (V): C 174.150 174.150 177.520 -3.370 RESID 78 (V): CA 66.378 66.378 65.780 0.598 RESID 78 (V): CB 30.229 30.229 30.975 -0.746 RESID 78 (V): H 7.539 7.539 7.969 -0.430 RESID 79 (A): N 124.551 124.551 122.360 2.191 RESID 79 (A): HA 3.692 3.692 3.917 -0.225 RESID 79 (A): C 175.111 175.111 179.194 -4.083 RESID 79 (A): CA 55.492 55.492 55.160 0.332 RESID 79 (A): CB 17.463 17.463 17.971 -0.509 RESID 79 (A): H 8.918 8.918 8.235 0.683 RESID 80 (A): N 120.223 120.223 120.987 -0.764 RESID 80 (A): HA 4.065 4.065 4.108 -0.043 RESID 80 (A): C 171.473 171.473 179.317 -7.844 RESID 80 (A): CA 54.926 54.926 54.614 0.312 RESID 80 (A): CB 17.426 17.426 18.330 -0.904 RESID 80 (A): H 7.760 7.760 7.712 0.048 RESID 81 (L): N 119.090 119.090 119.533 -0.443 RESID 81 (L): HA 4.088 4.088 3.965 0.123 RESID 81 (L): C 174.008 174.008 178.631 -4.623 RESID 81 (L): CA 57.657 57.657 57.752 -0.095 RESID 81 (L): CB 42.231 42.231 41.948 0.283 RESID 81 (L): H 8.542 8.542 8.097 0.445 RESID 82 (T): N 119.585 119.585 113.884 5.701 RESID 82 (T): HA 4.332 4.332 4.033 0.299 RESID 82 (T): C 176.758 176.758 176.647 0.111 RESID 82 (T): CA 67.286 67.286 66.134 1.152 RESID 82 (T): CB 68.127 68.127 68.633 -0.506 RESID 82 (T): H 8.421 8.421 8.109 0.312 RESID 83 (V): N 121.934 121.934 121.808 0.126 RESID 83 (V): HA 3.715 3.715 3.836 -0.121 RESID 83 (V): C 175.556 175.556 178.194 -2.638 RESID 83 (V): CA 66.903 66.903 65.356 1.547 RESID 83 (V): CB 31.546 31.546 30.968 0.578 RESID 83 (V): H 8.077 8.077 7.457 0.620 RESID 84 (A): N 121.367 121.367 122.416 -1.049 RESID 84 (A): HA 4.201 4.201 4.127 0.074 RESID 84 (A): C 173.936 173.936 179.604 -5.668 RESID 84 (A): CA 55.280 55.280 55.229 0.051 RESID 84 (A): CB 17.607 17.607 17.964 -0.357 RESID 84 (A): H 7.835 7.835 8.365 -0.530 RESID 85 (C): N 116.731 116.731 116.549 0.182 RESID 85 (C): HA 4.237 4.237 4.091 0.146 RESID 85 (C): CA 56.651 56.651 63.171 -6.520 RESID 85 (C): CB 38.970 38.970 26.255 12.715 RESID 85 (C): H 8.244 8.244 7.925 0.319 RESID 86 (N): HA 4.383 4.383 4.473 -0.090 RESID 86 (N): CA 54.979 54.979 56.295 -1.316 RESID 86 (N): CB 40.491 40.491 38.173 2.318 RESID 87 (N): N 120.372 120.372 119.073 1.299 RESID 87 (N): HA 4.397 4.397 4.759 -0.362 RESID 87 (N): CA 54.969 54.969 55.724 -0.755 RESID 87 (N): CB 37.388 37.388 38.460 -1.072 RESID 87 (N): H 7.539 7.539 7.663 -0.124 RESID 88 (F): N 118.684 118.684 120.989 -2.305 RESID 88 (F): HA 4.372 4.372 4.395 -0.023 RESID 88 (F): C 177.050 177.050 177.255 -0.205 RESID 88 (F): CA 59.373 59.373 61.733 -2.360 RESID 88 (F): CB 39.019 39.019 38.964 0.055 RESID 88 (F): H 7.862 7.862 8.487 -0.625 RESID 89 (F): N 118.515 118.515 119.070 -0.555 RESID 89 (F): HA 4.288 4.288 4.033 0.255 RESID 89 (F): CA 59.258 59.258 61.920 -2.662 RESID 89 (F): CB 39.232 39.232 38.562 0.670 RESID 89 (F): H 7.898 7.898 7.676 0.222 RESID 90 (W): N 118.964 118.964 117.661 1.303 RESID 90 (W): HA 4.485 4.485 4.300 0.185 RESID 90 (W): C 174.481 174.481 177.735 -3.254 RESID 90 (W): CA 57.371 57.371 58.997 -1.626 RESID 90 (W): CB 29.276 29.276 29.404 -0.128 RESID 90 (W): H 7.773 7.773 7.566 0.207 RESID 91 (E): N 120.150 120.150 117.786 2.364 RESID 91 (E): HA 4.057 4.057 3.965 0.092 RESID 91 (E): CA 57.977 57.977 57.523 0.454 RESID 91 (E): CB 30.094 30.094 29.811 0.283 RESID 91 (E): H 7.812 7.812 7.531 0.281 RESID 92 (N): HA 4.668 4.668 4.012 0.656 RESID 92 (N): C 175.577 175.577 173.417 2.160 RESID 92 (N): CA 52.806 52.806 53.639 -0.833 RESID 92 (N): CB 38.795 38.795 37.476 1.319 N HA C CA CB H RESID 3 (E): -0.885 0.058 -4.526 1.205 -0.658 0.458 RESID 4 (L): 1.266 0.099 ----- 0.460 0.066 0.707 RESID 5 (E): ----- -0.068 -4.924 0.064 -0.163 ----- RESID 6 (T): 1.063 -0.056 0.750 -0.368 0.022 0.743 RESID 7 (A): 1.338 -0.048 -6.503 -0.008 -0.807 0.572 RESID 8 (M): -0.355 0.102 -3.220 2.484 -6.183 0.566 RESID 9 (E): -1.320 -0.141 -4.586 -0.043 -0.628 0.154 RESID 10 (T): 3.251 -0.084 1.124 0.405 -1.011 0.149 RESID 11 (L): -2.368 -0.420 ----- 0.451 0.345 0.519 RESID 12 (I): -0.494 0.635 -2.665 -0.399 1.569 -0.007 RESID 13 (N): 2.566 0.106 -3.336 -0.276 -1.070 0.510 RESID 14 (V): 2.265 -0.189 -1.390 0.918 0.558 0.488 RESID 15 (F): -5.319 -0.636 -1.109 -0.520 -0.264 -1.667 RESID 16 (H): -4.859 0.701 -1.217 -1.688 -1.584 -1.070 RESID 17 (A): 2.226 0.224 -5.227 -1.191 -0.621 0.046 RESID 18 (H): -2.976 0.177 -0.808 -2.260 2.686 -1.149 RESID 19 (S): -2.649 -0.562 -0.372 0.046 -1.822 0.274 RESID 20 (G): 2.825 ----- 4.470 -1.218 ----- -0.300 RESID 21 (K): 1.367 -0.065 -1.313 0.454 -0.639 -0.503 RESID 22 (E): -2.362 0.237 0.264 -1.488 3.439 1.774 RESID 23 (G): 0.847 ----- ----- 0.122 ----- -0.288 RESID 24 (D): ----- 0.195 -3.315 -0.455 2.787 ----- RESID 25 (K): ----- 0.440 ----- -1.313 -1.456 ----- RESID 26 (Y): 3.945 0.210 3.364 -1.849 -0.352 1.352 RESID 27 (K): -3.315 0.465 3.553 0.014 2.831 -0.611 RESID 28 (L): -0.588 0.199 1.789 -1.034 -2.270 1.334 RESID 29 (S): 0.411 -0.237 3.405 -0.239 -1.147 1.527 RESID 30 (K): -3.929 -0.084 -2.934 0.084 -0.473 -0.061 RESID 31 (K): 0.157 -0.075 -4.710 -0.226 0.735 -0.514 RESID 32 (E): -0.074 -0.068 -4.091 -0.867 1.122 -0.155 RESID 33 (L): -0.180 -0.242 -2.287 -0.157 -0.318 0.752 RESID 34 (K): -1.635 -0.189 -2.348 -0.050 -0.674 -0.381 RESID 35 (E): -1.746 -0.004 -4.047 -0.386 -0.541 0.114 RESID 36 (L): 5.132 -1.243 -4.589 1.443 0.436 1.111 RESID 37 (L): -0.667 -0.303 -4.957 0.033 -0.216 0.238 RESID 38 (Q): -4.043 -0.082 -2.001 -0.837 -0.325 0.158 RESID 39 (T): -3.516 0.373 1.197 -1.322 0.486 -0.162 RESID 40 (E): -3.073 0.004 0.497 -1.974 -0.607 0.381 RESID 41 (L): ----- 0.425 -1.292 -1.454 0.646 ----- RESID 42 (S): -3.778 -0.374 ----- -0.069 -0.457 -0.802 RESID 43 (G): 3.045 ----- 1.742 -0.510 ----- 0.213 RESID 44 (F): 0.794 0.266 -0.728 -0.362 1.216 -0.104 RESID 45 (L): -0.698 0.596 -1.915 0.241 -0.456 1.724 RESID 46 (D): -1.586 0.124 -1.458 -1.544 0.697 -0.071 RESID 47 (A): -1.088 0.117 ----- -2.068 0.034 -0.182 RESID 48 (Q): -1.935 0.105 ----- -3.647 -0.363 -0.146 RESID 49 (K): ----- 0.042 0.105 -1.910 -0.964 ----- RESID 50 (D): 0.499 -0.119 1.276 0.594 0.712 0.221 RESID 51 (V): -3.751 0.211 0.446 -1.737 -0.355 -0.437 RESID 52 (D): 0.686 0.452 -0.934 -3.644 0.206 0.333 RESID 53 (A): 1.487 -0.124 -5.048 0.042 0.485 -0.062 RESID 54 (V): 1.975 -0.184 -0.145 -0.139 -0.650 0.206 RESID 55 (D): -1.016 -0.265 -3.670 -0.169 0.535 -0.495 RESID 56 (K): -1.386 -0.063 -4.544 -0.932 -0.931 0.169 RESID 57 (V): -0.341 0.084 -2.188 -1.208 -0.670 -0.162 RESID 58 (M): -0.924 -0.102 -1.139 -0.356 -0.438 0.105 RESID 59 (K): -3.496 0.044 -1.509 -1.098 0.161 -0.647 RESID 60 (E): 0.579 -0.090 -3.286 -0.296 -0.271 -0.030 RESID 61 (L): -4.738 0.240 ----- -1.946 0.960 0.723 RESID 62 (D): 0.168 -0.304 0.310 -0.566 -1.964 0.165 RESID 63 (E): 2.092 -0.009 -1.653 -0.335 0.106 -0.393 RESID 64 (N): -2.139 0.024 1.072 -0.684 -1.441 0.065 RESID 65 (G): 0.478 ----- 3.307 0.790 ----- -0.316 RESID 66 (D): -0.514 0.182 -1.906 -1.789 -1.422 -0.295 RESID 67 (G): 4.616 ----- 7.326 0.217 ----- 1.111 RESID 68 (E): -2.287 0.108 3.544 -0.648 2.137 -1.031 RESID 69 (V): 2.961 0.625 1.553 -0.715 0.221 1.450 RESID 70 (D): 1.674 0.128 1.382 -0.267 -2.259 0.721 RESID 71 (F): -5.171 -0.646 0.112 1.207 0.221 0.047 RESID 72 (Q): 0.398 -0.077 -3.285 -0.296 -0.222 -0.872 RESID 73 (E): -0.582 0.110 -3.873 -1.261 0.173 0.504 RESID 74 (Y): 0.059 -0.010 -0.677 -2.606 -1.257 -0.023 RESID 75 (V): 2.078 -0.476 -1.104 -0.487 0.398 -0.203 RESID 76 (V): 0.482 -0.143 -3.553 -0.069 -0.373 -0.281 RESID 77 (L): -0.301 0.010 -2.779 -1.232 -0.775 -1.150 RESID 78 (V): 1.549 -0.456 -3.370 0.598 -0.746 -0.430 RESID 79 (A): 2.191 -0.225 -4.083 0.332 -0.509 0.683 RESID 80 (A): -0.764 -0.043 -7.844 0.312 -0.904 0.048 RESID 81 (L): -0.443 0.123 -4.623 -0.095 0.283 0.445 RESID 82 (T): 5.701 0.299 0.111 1.152 -0.506 0.312 RESID 83 (V): 0.126 -0.121 -2.638 1.547 0.578 0.620 RESID 84 (A): -1.049 0.074 -5.668 0.051 -0.357 -0.530 RESID 85 (C): 0.182 0.146 ----- -6.520 12.715 0.319 RESID 86 (N): ----- -0.090 ----- -1.316 2.318 ----- RESID 87 (N): 1.299 -0.362 ----- -0.755 -1.072 -0.124 RESID 88 (F): -2.305 -0.023 -0.205 -2.360 0.055 -0.625 RESID 89 (F): -0.555 0.255 ----- -2.662 0.670 0.222 RESID 90 (W): 1.303 0.185 -3.254 -1.626 -0.128 0.207 RESID 91 (E): 2.364 0.092 ----- 0.454 0.283 0.281 RESID 92 (N): ----- 0.656 2.160 -0.833 1.319 ----- DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 84 Average Difference: 0.247 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 96 Average Difference: -0.036 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 3.143 ppm Count: 78 Average Difference: 1.376 +/- 2.844 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 91 Average Difference: 0.604 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.871 ppm Count: 86 Average Difference: 0.001 +/- 1.882 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 84 Average Difference: -0.108 +/- 0.651 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.240 0.994 RESID 2 (S): HA 4.750 4.750 4.747 0.003 RESID 2 (S): C 178.105 178.105 175.365 2.740 RESID 2 (S): CA 57.133 57.133 57.399 -0.266 RESID 2 (S): CB 64.624 64.624 65.704 -1.080 RESID 2 (S): H 9.007 9.007 8.388 0.619 RESID 3 (E): N 123.466 123.466 124.228 -0.762 RESID 3 (E): HA 4.139 4.139 4.009 0.130 RESID 3 (E): C 173.854 173.854 178.518 -4.664 RESID 3 (E): CA 60.110 60.110 58.869 1.241 RESID 3 (E): CB 28.900 28.900 29.787 -0.887 RESID 3 (E): H 9.436 9.436 8.972 0.464 RESID 4 (L): N 119.878 119.878 119.860 0.018 RESID 4 (L): HA 4.086 4.086 4.026 0.060 RESID 4 (L): CA 57.909 57.909 57.630 0.279 RESID 4 (L): CB 41.405 41.405 41.765 -0.360 RESID 4 (L): H 8.891 8.891 8.043 0.848 RESID 5 (E): HA 4.011 4.011 4.036 -0.025 RESID 5 (E): C 173.709 173.709 178.612 -4.903 RESID 5 (E): CA 59.596 59.596 59.486 0.110 RESID 5 (E): CB 29.055 29.055 29.203 -0.148 RESID 6 (T): N 116.614 116.614 116.108 0.506 RESID 6 (T): HA 4.019 4.019 4.034 -0.015 RESID 6 (T): C 176.965 176.965 176.169 0.796 RESID 6 (T): CA 66.175 66.175 66.164 0.011 RESID 6 (T): CB 68.280 68.280 68.635 -0.354 RESID 6 (T): H 8.316 8.316 7.372 0.944 RESID 7 (A): N 126.118 126.118 124.101 2.017 RESID 7 (A): HA 4.136 4.136 4.119 0.017 RESID 7 (A): C 173.544 173.544 180.090 -6.546 RESID 7 (A): CA 54.838 54.838 55.091 -0.253 RESID 7 (A): CB 17.450 17.450 18.294 -0.844 RESID 7 (A): H 8.167 8.167 7.569 0.598 RESID 8 (M): N 117.610 117.610 117.593 0.017 RESID 8 (M): HA 4.174 4.174 4.090 0.084 RESID 8 (M): C 175.513 175.513 178.494 -2.981 RESID 8 (M): CA 61.988 61.988 59.231 2.757 RESID 8 (M): CB 26.277 26.277 32.288 -6.011 RESID 8 (M): H 8.286 8.286 7.647 0.639 RESID 9 (E): N 117.751 117.751 118.687 -0.936 RESID 9 (E): HA 3.920 3.920 3.998 -0.078 RESID 9 (E): C 174.479 174.479 179.031 -4.552 RESID 9 (E): CA 59.419 59.419 59.615 -0.196 RESID 9 (E): CB 29.014 29.014 29.655 -0.641 RESID 9 (E): H 8.055 8.055 7.799 0.256 RESID 10 (T): N 117.936 117.936 114.846 3.090 RESID 10 (T): HA 4.083 4.083 4.081 0.002 RESID 10 (T): C 177.781 177.781 176.843 0.938 RESID 10 (T): CA 66.869 66.869 66.331 0.538 RESID 10 (T): CB 67.663 67.663 68.841 -1.178 RESID 10 (T): H 8.398 8.398 8.280 0.118 RESID 11 (L): N 119.632 119.632 122.227 -2.595 RESID 11 (L): HA 3.956 3.956 4.253 -0.297 RESID 11 (L): CA 58.868 58.868 59.061 -0.193 RESID 11 (L): CB 41.597 41.597 41.646 -0.049 RESID 11 (L): H 8.134 8.134 7.601 0.533 RESID 12 (I): N 119.532 119.532 119.808 -0.276 RESID 12 (I): HA 3.968 3.968 2.994 0.974 RESID 12 (I): C 175.378 175.378 177.940 -2.562 RESID 12 (I): CA 65.372 65.372 65.493 -0.121 RESID 12 (I): CB 38.932 38.932 37.272 1.660 RESID 12 (I): H 7.751 7.751 7.582 0.169 RESID 13 (N): N 121.617 121.617 118.708 2.909 RESID 13 (N): HA 4.527 4.527 4.653 -0.126 RESID 13 (N): C 174.457 174.457 177.829 -3.372 RESID 13 (N): CA 56.060 56.060 56.357 -0.297 RESID 13 (N): CB 37.657 37.657 38.308 -0.651 RESID 13 (N): H 9.012 9.012 8.372 0.640 RESID 14 (V): N 120.538 120.538 120.079 0.459 RESID 14 (V): HA 3.815 3.815 3.789 0.026 RESID 14 (V): C 176.194 176.194 177.937 -1.743 RESID 14 (V): CA 66.080 66.080 67.442 -1.361 RESID 14 (V): CB 31.571 31.571 31.901 -0.331 RESID 14 (V): H 8.951 8.951 8.300 0.651 RESID 15 (F): N 117.397 117.397 120.763 -3.366 RESID 15 (F): HA 3.469 3.469 4.050 -0.581 RESID 15 (F): C 176.028 176.028 177.171 -1.143 RESID 15 (F): CA 62.163 62.163 62.174 -0.011 RESID 15 (F): CB 38.935 38.935 38.987 -0.052 RESID 15 (F): H 6.953 6.953 8.428 -1.475 RESID 16 (H): N 115.032 115.032 118.565 -3.533 RESID 16 (H): HA 4.836 4.836 4.273 0.563 RESID 16 (H): C 176.028 176.028 177.837 -1.809 RESID 16 (H): CA 58.017 58.017 59.540 -1.523 RESID 16 (H): CB 28.281 28.281 29.390 -1.109 RESID 16 (H): H 7.736 7.736 8.311 -0.575 RESID 17 (A): N 123.252 123.252 121.920 1.332 RESID 17 (A): HA 4.048 4.048 3.946 0.102 RESID 17 (A): C 174.507 174.507 179.724 -5.217 RESID 17 (A): CA 53.695 53.695 54.998 -1.303 RESID 17 (A): CB 17.354 17.354 18.050 -0.696 RESID 17 (A): H 8.070 8.070 8.319 -0.249 RESID 18 (H): N 113.812 113.812 116.783 -2.971 RESID 18 (H): HA 4.390 4.390 4.253 0.137 RESID 18 (H): C 177.747 177.747 178.591 -0.844 RESID 18 (H): CA 56.935 56.935 59.241 -2.306 RESID 18 (H): CB 32.140 32.140 29.796 2.344 RESID 18 (H): H 7.043 7.043 8.361 -1.318 RESID 19 (S): N 113.634 113.634 115.477 -1.843 RESID 19 (S): HA 3.673 3.673 4.331 -0.658 RESID 19 (S): C 176.511 176.511 177.188 -0.677 RESID 19 (S): CA 60.926 60.926 60.534 0.392 RESID 19 (S): CB 60.919 60.919 62.495 -1.575 RESID 19 (S): H 8.489 8.489 8.346 0.143 RESID 20 (G): N 111.572 111.572 109.888 1.684 RESID 20 (G): C 179.798 179.798 175.613 4.185 RESID 20 (G): CA 45.092 45.092 46.380 -1.288 RESID 20 (G): H 7.734 7.734 8.275 -0.541 RESID 21 (K): N 122.204 122.204 121.024 1.180 RESID 21 (K): HA 3.924 3.924 4.004 -0.080 RESID 21 (K): C 176.162 176.162 177.546 -1.384 RESID 21 (K): CA 59.096 59.096 58.806 0.290 RESID 21 (K): CB 31.900 31.900 32.559 -0.659 RESID 21 (K): H 7.196 7.196 7.768 -0.572 RESID 22 (E): N 115.840 115.840 118.436 -2.596 RESID 22 (E): HA 4.667 4.667 4.529 0.138 RESID 22 (E): C 176.511 176.511 176.053 0.458 RESID 22 (E): CA 53.781 53.781 55.059 -1.278 RESID 22 (E): CB 32.641 32.641 29.307 3.334 RESID 22 (E): H 9.363 9.363 7.715 1.648 RESID 23 (G): N 111.558 111.558 110.546 1.012 RESID 23 (G): CA 45.500 45.500 45.599 -0.098 RESID 23 (G): H 7.710 7.710 8.097 -0.387 RESID 24 (D): HA 4.408 4.408 4.424 -0.016 RESID 24 (D): C 173.495 173.495 177.170 -3.675 RESID 24 (D): CA 54.717 54.717 54.888 -0.171 RESID 24 (D): CB 42.060 42.060 39.556 2.505 RESID 25 (K): HA 4.287 4.287 3.969 0.318 RESID 25 (K): CA 57.529 57.529 59.559 -2.030 RESID 25 (K): CB 30.909 30.909 32.480 -1.571 RESID 26 (Y): N 119.467 119.467 115.445 4.022 RESID 26 (Y): HA 4.711 4.711 4.517 0.194 RESID 26 (Y): C 179.682 179.682 176.125 3.557 RESID 26 (Y): CA 55.824 55.824 60.186 -4.362 RESID 26 (Y): CB 37.671 37.671 38.377 -0.706 RESID 26 (Y): H 9.377 9.377 8.523 0.854 RESID 27 (K): N 114.770 114.770 118.469 -3.699 RESID 27 (K): HA 5.122 5.122 4.664 0.458 RESID 27 (K): C 178.721 178.721 175.244 3.477 RESID 27 (K): CA 54.727 54.727 54.776 -0.049 RESID 27 (K): CB 38.489 38.489 35.252 3.237 RESID 27 (K): H 7.100 7.100 7.773 -0.673 RESID 28 (L): N 125.858 125.858 127.070 -1.212 RESID 28 (L): HA 5.183 5.183 4.986 0.197 RESID 28 (L): C 177.490 177.490 175.811 1.679 RESID 28 (L): CA 52.333 52.333 53.686 -1.353 RESID 28 (L): CB 42.586 42.586 44.840 -2.255 RESID 28 (L): H 9.750 9.750 8.413 1.337 RESID 29 (S): N 120.926 120.926 120.750 0.176 RESID 29 (S): HA 4.560 4.560 4.787 -0.227 RESID 29 (S): C 178.943 178.943 175.082 3.861 RESID 29 (S): CA 55.907 55.907 57.091 -1.184 RESID 29 (S): CB 65.035 65.035 65.407 -0.372 RESID 29 (S): H 9.907 9.907 8.399 1.508 RESID 30 (K): N 120.263 120.263 124.951 -4.688 RESID 30 (K): HA 3.851 3.851 3.898 -0.047 RESID 30 (K): C 175.519 175.519 178.109 -2.590 RESID 30 (K): CA 60.660 60.660 60.215 0.445 RESID 30 (K): CB 31.738 31.738 32.210 -0.472 RESID 30 (K): H 8.838 8.838 8.939 -0.101 RESID 31 (K): N 118.292 118.292 117.630 0.662 RESID 31 (K): HA 3.922 3.922 3.998 -0.076 RESID 31 (K): C 174.664 174.664 179.053 -4.389 RESID 31 (K): CA 59.298 59.298 59.775 -0.477 RESID 31 (K): CB 32.665 32.665 31.861 0.804 RESID 31 (K): H 7.903 7.903 8.643 -0.740 RESID 32 (E): N 119.243 119.243 118.761 0.482 RESID 32 (E): HA 3.907 3.907 4.008 -0.101 RESID 32 (E): C 174.836 174.836 178.915 -4.079 RESID 32 (E): CA 58.316 58.316 59.223 -0.907 RESID 32 (E): CB 30.877 30.877 29.508 1.369 RESID 32 (E): H 7.499 7.499 7.404 0.095 RESID 33 (L): N 119.432 119.432 119.543 -0.111 RESID 33 (L): HA 3.918 3.918 4.090 -0.172 RESID 33 (L): C 175.740 175.740 177.989 -2.249 RESID 33 (L): CA 57.269 57.269 57.406 -0.137 RESID 33 (L): CB 40.981 40.981 41.161 -0.180 RESID 33 (L): H 9.062 9.062 8.315 0.747 RESID 34 (K): N 119.090 119.090 120.636 -1.546 RESID 34 (K): HA 3.654 3.654 3.843 -0.189 RESID 34 (K): C 175.916 175.916 178.493 -2.577 RESID 34 (K): CA 60.284 60.284 60.111 0.173 RESID 34 (K): CB 31.400 31.400 32.174 -0.774 RESID 34 (K): H 8.236 8.236 8.568 -0.332 RESID 35 (E): N 117.482 117.482 118.612 -1.130 RESID 35 (E): HA 3.997 3.997 4.049 -0.052 RESID 35 (E): C 174.549 174.549 178.802 -4.253 RESID 35 (E): CA 59.229 59.229 59.074 0.155 RESID 35 (E): CB 28.833 28.833 28.969 -0.136 RESID 35 (E): H 7.734 7.734 7.653 0.081 RESID 36 (L): N 124.601 124.601 120.035 4.566 RESID 36 (L): HA 2.688 2.688 3.816 -1.128 RESID 36 (L): C 174.780 174.780 179.008 -4.228 RESID 36 (L): CA 59.327 59.327 57.707 1.620 RESID 36 (L): CB 41.635 41.635 40.824 0.811 RESID 36 (L): H 8.308 8.308 7.154 1.154 RESID 37 (L): N 118.901 118.901 118.614 0.287 RESID 37 (L): HA 3.733 3.733 3.882 -0.149 RESID 37 (L): C 174.771 174.771 179.107 -4.336 RESID 37 (L): CA 57.913 57.913 58.047 -0.134 RESID 37 (L): CB 41.286 41.286 41.186 0.100 RESID 37 (L): H 8.663 8.663 8.297 0.366 RESID 38 (Q): N 114.582 114.582 118.321 -3.739 RESID 38 (Q): HA 3.957 3.957 3.995 -0.038 RESID 38 (Q): C 175.747 175.747 177.664 -1.917 RESID 38 (Q): CA 58.171 58.171 58.902 -0.731 RESID 38 (Q): CB 28.629 28.629 28.905 -0.276 RESID 38 (Q): H 8.507 8.507 8.140 0.367 RESID 39 (T): N 110.227 110.227 113.220 -2.993 RESID 39 (T): HA 4.252 4.252 3.732 0.520 RESID 39 (T): C 176.966 176.966 175.860 1.106 RESID 39 (T): CA 64.485 64.485 65.637 -1.152 RESID 39 (T): CB 69.254 69.254 68.918 0.336 RESID 39 (T): H 7.845 7.845 7.936 -0.091 RESID 40 (E): N 117.400 117.400 120.505 -3.105 RESID 40 (E): HA 4.150 4.150 4.171 -0.021 RESID 40 (E): C 177.343 177.343 176.936 0.407 RESID 40 (E): CA 56.569 56.569 58.231 -1.662 RESID 40 (E): CB 29.581 29.581 30.107 -0.526 RESID 40 (E): H 8.460 8.460 8.003 0.457 RESID 41 (L): HA 5.027 5.027 4.532 0.495 RESID 41 (L): C 176.458 176.458 178.068 -1.610 RESID 41 (L): CA 52.435 52.435 54.115 -1.680 RESID 41 (L): CB 43.307 43.307 42.683 0.624 RESID 42 (S): N 116.528 116.528 120.772 -4.244 RESID 42 (S): HA 4.062 4.062 4.445 -0.383 RESID 42 (S): CA 61.213 61.213 61.840 -0.627 RESID 42 (S): CB 62.378 62.378 62.982 -0.604 RESID 42 (S): H 8.246 8.246 9.030 -0.784 RESID 43 (G): N 111.367 111.367 109.536 1.831 RESID 43 (G): C 177.750 177.750 175.825 1.925 RESID 43 (G): CA 45.738 45.738 46.541 -0.803 RESID 43 (G): H 8.850 8.850 8.677 0.173 RESID 44 (F): N 122.213 122.213 121.526 0.687 RESID 44 (F): HA 4.363 4.363 4.127 0.236 RESID 44 (F): C 176.428 176.428 177.334 -0.906 RESID 44 (F): CA 59.513 59.513 59.513 0.000 RESID 44 (F): CB 39.332 39.332 38.206 1.126 RESID 44 (F): H 7.936 7.936 8.083 -0.147 RESID 45 (L): N 119.395 119.395 120.708 -1.313 RESID 45 (L): HA 4.031 4.031 3.362 0.669 RESID 45 (L): C 177.212 177.212 178.523 -1.311 RESID 45 (L): CA 57.368 57.368 56.931 0.437 RESID 45 (L): CB 40.041 40.041 40.821 -0.780 RESID 45 (L): H 8.133 8.133 6.787 1.346 RESID 46 (D): N 117.384 117.384 115.927 1.457 RESID 46 (D): HA 4.382 4.382 4.597 -0.215 RESID 46 (D): C 176.684 176.684 177.020 -0.336 RESID 46 (D): CA 55.312 55.312 54.450 0.862 RESID 46 (D): CB 40.540 40.540 40.534 0.006 RESID 46 (D): H 8.139 8.139 8.214 -0.075 RESID 47 (A): N 121.052 121.052 122.533 -1.481 RESID 47 (A): HA 4.164 4.164 4.071 0.093 RESID 47 (A): CA 52.545 52.545 54.574 -2.029 RESID 47 (A): CB 18.349 18.349 18.570 -0.221 RESID 47 (A): H 7.637 7.637 7.702 -0.065 RESID 48 (Q): N 116.271 116.271 117.884 -1.613 RESID 48 (Q): HA 4.140 4.140 4.013 0.127 RESID 48 (Q): CA 54.979 54.979 58.731 -3.752 RESID 48 (Q): CB 28.071 28.071 28.413 -0.342 RESID 48 (Q): H 7.661 7.661 8.305 -0.644 RESID 49 (K): HA 4.129 4.129 4.086 0.043 RESID 49 (K): C 177.345 177.345 178.246 -0.901 RESID 49 (K): CA 56.247 56.247 58.842 -2.595 RESID 49 (K): CB 31.780 31.780 32.413 -0.633 RESID 50 (D): N 118.526 118.526 118.501 0.025 RESID 50 (D): HA 4.657 4.657 4.798 -0.141 RESID 50 (D): C 177.422 177.422 177.539 -0.117 RESID 50 (D): CA 53.834 53.834 54.083 -0.249 RESID 50 (D): CB 41.689 41.689 40.722 0.967 RESID 50 (D): H 7.975 7.975 7.671 0.304 RESID 51 (V): N 120.868 120.868 121.605 -0.737 RESID 51 (V): HA 3.980 3.980 3.729 0.251 RESID 51 (V): C 177.212 177.212 177.022 0.190 RESID 51 (V): CA 63.349 63.349 66.100 -2.751 RESID 51 (V): CB 31.736 31.736 31.800 -0.064 RESID 51 (V): H 8.225 8.225 7.439 0.786 RESID 52 (D): N 121.054 121.054 119.873 1.181 RESID 52 (D): HA 4.778 4.778 4.337 0.441 RESID 52 (D): C 176.912 176.912 178.083 -1.171 RESID 52 (D): CA 53.389 53.389 57.298 -3.909 RESID 52 (D): CB 40.072 40.072 39.919 0.153 RESID 52 (D): H 8.403 8.403 8.635 -0.232 RESID 53 (A): N 123.449 123.449 122.175 1.274 RESID 53 (A): HA 3.937 3.937 4.083 -0.146 RESID 53 (A): C 174.124 174.124 179.390 -5.266 RESID 53 (A): CA 54.963 54.963 54.772 0.191 RESID 53 (A): CB 18.873 18.873 18.283 0.590 RESID 53 (A): H 7.757 7.757 7.896 -0.139 RESID 54 (V): N 116.105 116.105 118.932 -2.827 RESID 54 (V): HA 3.458 3.458 3.519 -0.061 RESID 54 (V): C 176.953 176.953 177.661 -0.708 RESID 54 (V): CA 65.895 65.895 67.520 -1.625 RESID 54 (V): CB 30.580 30.580 31.496 -0.916 RESID 54 (V): H 8.281 8.281 7.959 0.322 RESID 55 (D): N 120.466 120.466 119.892 0.574 RESID 55 (D): HA 4.165 4.165 4.365 -0.200 RESID 55 (D): C 174.997 174.997 178.725 -3.728 RESID 55 (D): CA 57.200 57.200 57.332 -0.132 RESID 55 (D): CB 40.520 40.520 39.979 0.541 RESID 55 (D): H 7.667 7.667 8.156 -0.489 RESID 56 (K): N 119.065 119.065 119.825 -0.760 RESID 56 (K): HA 3.979 3.979 3.996 -0.017 RESID 56 (K): C 174.602 174.602 178.965 -4.363 RESID 56 (K): CA 58.545 58.545 59.471 -0.926 RESID 56 (K): CB 31.600 31.600 32.422 -0.822 RESID 56 (K): H 7.628 7.628 7.235 0.393 RESID 57 (V): N 119.756 119.756 120.461 -0.705 RESID 57 (V): HA 3.727 3.727 3.715 0.012 RESID 57 (V): C 175.782 175.782 178.086 -2.304 RESID 57 (V): CA 65.599 65.599 66.690 -1.091 RESID 57 (V): CB 31.247 31.247 31.531 -0.284 RESID 57 (V): H 7.920 7.920 8.235 -0.315 RESID 58 (M): N 118.541 118.541 119.717 -1.176 RESID 58 (M): HA 3.936 3.936 4.053 -0.117 RESID 58 (M): C 176.330 176.330 177.753 -1.423 RESID 58 (M): CA 58.620 58.620 58.747 -0.127 RESID 58 (M): CB 32.002 32.002 32.082 -0.080 RESID 58 (M): H 8.426 8.426 8.649 -0.223 RESID 59 (K): N 116.084 116.084 119.349 -3.265 RESID 59 (K): HA 3.936 3.936 3.924 0.012 RESID 59 (K): C 176.918 176.918 178.596 -1.678 RESID 59 (K): CA 58.674 58.674 59.783 -1.109 RESID 59 (K): CB 32.602 32.602 32.258 0.345 RESID 59 (K): H 7.623 7.623 7.943 -0.320 RESID 60 (E): N 117.227 117.227 117.821 -0.594 RESID 60 (E): HA 4.055 4.055 4.157 -0.102 RESID 60 (E): C 175.146 175.146 178.499 -3.353 RESID 60 (E): CA 58.031 58.031 58.389 -0.358 RESID 60 (E): CB 29.315 29.315 29.589 -0.274 RESID 60 (E): H 7.592 7.592 7.582 0.010 RESID 61 (L): N 116.051 116.051 118.559 -2.508 RESID 61 (L): HA 4.363 4.363 4.144 0.219 RESID 61 (L): CA 54.859 54.859 56.700 -1.841 RESID 61 (L): CB 43.577 43.577 42.598 0.979 RESID 61 (L): H 8.045 8.045 7.593 0.452 RESID 62 (D): N 116.891 116.891 116.867 0.024 RESID 62 (D): HA 4.700 4.700 4.964 -0.264 RESID 62 (D): C 176.806 176.806 176.506 0.300 RESID 62 (D): CA 53.116 53.116 53.726 -0.610 RESID 62 (D): CB 38.651 38.651 40.425 -1.774 RESID 62 (D): H 8.008 8.008 7.857 0.151 RESID 63 (E): N 129.185 129.185 126.875 2.310 RESID 63 (E): HA 4.054 4.054 4.063 -0.009 RESID 63 (E): C 175.826 175.826 177.450 -1.624 RESID 63 (E): CA 58.318 58.318 58.644 -0.326 RESID 63 (E): CB 30.218 30.218 30.092 0.126 RESID 63 (E): H 8.347 8.347 8.773 -0.426 RESID 64 (N): N 112.618 112.618 114.826 -2.208 RESID 64 (N): HA 4.748 4.748 4.716 0.032 RESID 64 (N): C 176.855 176.855 175.807 1.048 RESID 64 (N): CA 51.626 51.626 52.356 -0.730 RESID 64 (N): CB 36.873 36.873 38.277 -1.404 RESID 64 (N): H 7.978 7.978 7.918 0.060 RESID 65 (G): N 109.111 109.111 108.389 0.722 RESID 65 (G): C 178.426 178.426 175.404 3.022 RESID 65 (G): CA 47.039 47.039 46.379 0.660 RESID 65 (G): H 7.543 7.543 7.765 -0.222 RESID 66 (D): N 119.205 119.205 121.061 -1.856 RESID 66 (D): HA 4.541 4.541 4.376 0.165 RESID 66 (D): C 176.015 176.015 178.109 -2.094 RESID 66 (D): CA 52.839 52.839 54.336 -1.497 RESID 66 (D): CB 39.876 39.876 41.137 -1.261 RESID 66 (D): H 8.113 8.113 8.384 -0.271 RESID 67 (G): N 113.254 113.254 108.640 4.614 RESID 67 (G): C 180.780 180.780 173.525 7.255 RESID 67 (G): CA 45.213 45.213 45.000 0.213 RESID 67 (G): H 10.267 10.267 9.164 1.103 RESID 68 (E): N 116.975 116.975 119.257 -2.282 RESID 68 (E): HA 4.810 4.810 4.682 0.128 RESID 68 (E): C 178.130 178.130 174.644 3.486 RESID 68 (E): CA 54.130 54.130 54.568 -0.438 RESID 68 (E): CB 35.752 35.752 33.583 2.170 RESID 68 (E): H 7.714 7.714 8.767 -1.053 RESID 69 (V): N 125.146 125.146 121.056 4.090 RESID 69 (V): HA 5.249 5.249 4.510 0.739 RESID 69 (V): C 177.413 177.413 174.613 2.800 RESID 69 (V): CA 60.702 60.702 61.191 -0.489 RESID 69 (V): CB 33.487 33.487 33.580 -0.092 RESID 69 (V): H 9.389 9.389 7.868 1.521 RESID 70 (D): N 129.202 129.202 125.361 3.841 RESID 70 (D): HA 5.169 5.169 5.002 0.167 RESID 70 (D): C 178.332 178.332 176.862 1.470 RESID 70 (D): CA 52.145 52.145 51.577 0.568 RESID 70 (D): CB 41.097 41.097 44.179 -3.082 RESID 70 (D): H 9.109 9.109 8.317 0.792 RESID 71 (F): N 118.298 118.298 125.043 -6.745 RESID 71 (F): HA 2.927 2.927 3.958 -1.031 RESID 71 (F): C 176.763 176.763 176.847 -0.084 RESID 71 (F): CA 63.051 63.051 61.918 1.133 RESID 71 (F): CB 38.989 38.989 38.895 0.093 RESID 71 (F): H 8.938 8.938 8.710 0.228 RESID 72 (Q): N 116.762 116.762 117.610 -0.848 RESID 72 (Q): HA 3.694 3.694 3.762 -0.068 RESID 72 (Q): C 175.208 175.208 178.133 -2.925 RESID 72 (Q): CA 59.219 59.219 59.348 -0.129 RESID 72 (Q): CB 27.806 27.806 28.248 -0.442 RESID 72 (Q): H 7.997 7.997 8.602 -0.605 RESID 73 (E): N 120.146 120.146 120.200 -0.054 RESID 73 (E): HA 4.096 4.096 3.972 0.124 RESID 73 (E): C 174.746 174.746 178.721 -3.975 RESID 73 (E): CA 58.104 58.104 59.309 -1.205 RESID 73 (E): CB 29.846 29.846 29.641 0.205 RESID 73 (E): H 8.289 8.289 7.718 0.571 RESID 74 (Y): N 121.506 121.506 121.318 0.188 RESID 74 (Y): HA 4.113 4.113 4.116 -0.003 RESID 74 (Y): C 176.925 176.925 177.664 -0.739 RESID 74 (Y): CA 59.101 59.101 60.852 -1.752 RESID 74 (Y): CB 37.372 37.372 38.555 -1.183 RESID 74 (Y): H 8.324 8.324 8.319 0.005 RESID 75 (V): N 120.725 120.725 115.992 4.733 RESID 75 (V): HA 2.873 2.873 3.185 -0.312 RESID 75 (V): C 176.738 176.738 177.637 -0.899 RESID 75 (V): CA 65.880 65.880 66.189 -0.309 RESID 75 (V): CB 31.000 31.000 30.474 0.527 RESID 75 (V): H 8.074 8.074 8.210 -0.136 RESID 76 (V): N 120.118 120.118 121.230 -1.112 RESID 76 (V): HA 3.420 3.420 3.576 -0.156 RESID 76 (V): C 174.620 174.620 178.377 -3.757 RESID 76 (V): CA 66.409 66.409 66.374 0.035 RESID 76 (V): CB 30.776 30.776 30.813 -0.037 RESID 76 (V): H 7.119 7.119 7.250 -0.131 RESID 77 (L): N 120.709 120.709 120.943 -0.234 RESID 77 (L): HA 4.030 4.030 4.059 -0.029 RESID 77 (L): C 175.943 175.943 178.752 -2.809 RESID 77 (L): CA 56.940 56.940 58.185 -1.245 RESID 77 (L): CB 41.108 41.108 41.953 -0.845 RESID 77 (L): H 6.865 6.865 8.003 -1.138 RESID 78 (V): N 116.930 116.930 115.273 1.657 RESID 78 (V): HA 3.140 3.140 3.518 -0.378 RESID 78 (V): C 174.150 174.150 177.269 -3.119 RESID 78 (V): CA 66.378 66.378 65.792 0.586 RESID 78 (V): CB 30.229 30.229 30.939 -0.710 RESID 78 (V): H 7.539 7.539 8.072 -0.533 RESID 79 (A): N 124.551 124.551 122.455 2.096 RESID 79 (A): HA 3.692 3.692 3.897 -0.205 RESID 79 (A): C 175.111 175.111 179.167 -4.056 RESID 79 (A): CA 55.492 55.492 55.151 0.341 RESID 79 (A): CB 17.463 17.463 17.934 -0.471 RESID 79 (A): H 8.918 8.918 8.204 0.714 RESID 80 (A): N 120.223 120.223 121.058 -0.835 RESID 80 (A): HA 4.065 4.065 4.139 -0.074 RESID 80 (A): C 171.473 171.473 179.348 -7.875 RESID 80 (A): CA 54.926 54.926 54.573 0.353 RESID 80 (A): CB 17.426 17.426 18.436 -1.010 RESID 80 (A): H 7.760 7.760 7.626 0.134 RESID 81 (L): N 119.090 119.090 119.738 -0.648 RESID 81 (L): HA 4.088 4.088 4.049 0.039 RESID 81 (L): C 174.008 174.008 178.650 -4.642 RESID 81 (L): CA 57.657 57.657 57.828 -0.171 RESID 81 (L): CB 42.231 42.231 41.755 0.475 RESID 81 (L): H 8.542 8.542 8.210 0.332 RESID 82 (T): N 119.585 119.585 113.984 5.601 RESID 82 (T): HA 4.332 4.332 3.990 0.342 RESID 82 (T): C 176.758 176.758 176.748 0.010 RESID 82 (T): CA 67.286 67.286 66.216 1.070 RESID 82 (T): CB 68.127 68.127 68.659 -0.532 RESID 82 (T): H 8.421 8.421 8.038 0.383 RESID 83 (V): N 121.934 121.934 121.321 0.613 RESID 83 (V): HA 3.715 3.715 3.668 0.047 RESID 83 (V): C 175.556 175.556 177.625 -2.069 RESID 83 (V): CA 66.903 66.903 66.196 0.707 RESID 83 (V): CB 31.546 31.546 31.722 -0.176 RESID 83 (V): H 8.077 8.077 7.398 0.679 RESID 84 (A): N 121.367 121.367 122.785 -1.418 RESID 84 (A): HA 4.201 4.201 4.441 -0.240 RESID 84 (A): C 173.936 173.936 179.787 -5.851 RESID 84 (A): CA 55.280 55.280 54.849 0.431 RESID 84 (A): CB 17.607 17.607 18.211 -0.604 RESID 84 (A): H 7.835 7.835 8.296 -0.461 RESID 85 (C): N 116.731 116.731 116.573 0.158 RESID 85 (C): HA 4.237 4.237 4.294 -0.057 RESID 85 (C): CA 56.651 56.651 64.635 -7.984 RESID 85 (C): CB 38.970 38.970 26.533 12.437 RESID 85 (C): H 8.244 8.244 8.184 0.060 RESID 86 (N): HA 4.383 4.383 4.455 -0.072 RESID 86 (N): CA 54.979 54.979 56.392 -1.413 RESID 86 (N): CB 40.491 40.491 38.536 1.954 RESID 87 (N): N 120.372 120.372 119.242 1.130 RESID 87 (N): HA 4.397 4.397 4.626 -0.229 RESID 87 (N): CA 54.969 54.969 56.489 -1.520 RESID 87 (N): CB 37.388 37.388 38.428 -1.040 RESID 87 (N): H 7.539 7.539 7.708 -0.169 RESID 88 (F): N 118.684 118.684 119.632 -0.948 RESID 88 (F): HA 4.372 4.372 4.393 -0.021 RESID 88 (F): C 177.050 177.050 177.355 -0.305 RESID 88 (F): CA 59.373 59.373 61.490 -2.117 RESID 88 (F): CB 39.019 39.019 38.539 0.480 RESID 88 (F): H 7.862 7.862 8.357 -0.495 RESID 89 (F): N 118.515 118.515 120.409 -1.894 RESID 89 (F): HA 4.288 4.288 4.131 0.157 RESID 89 (F): CA 59.258 59.258 61.841 -2.583 RESID 89 (F): CB 39.232 39.232 38.721 0.510 RESID 89 (F): H 7.898 7.898 8.000 -0.102 RESID 90 (W): N 118.964 118.964 119.031 -0.067 RESID 90 (W): HA 4.485 4.485 4.335 0.150 RESID 90 (W): C 174.481 174.481 178.359 -3.878 RESID 90 (W): CA 57.371 57.371 60.201 -2.830 RESID 90 (W): CB 29.276 29.276 29.314 -0.039 RESID 90 (W): H 7.773 7.773 7.829 -0.056 RESID 91 (E): N 120.150 120.150 117.277 2.873 RESID 91 (E): HA 4.057 4.057 4.143 -0.086 RESID 91 (E): CA 57.977 57.977 58.380 -0.403 RESID 91 (E): CB 30.094 30.094 30.013 0.081 RESID 91 (E): H 7.812 7.812 7.756 0.056 RESID 92 (N): HA 4.668 4.668 4.804 -0.136 RESID 92 (N): C 175.577 175.577 173.977 1.600 RESID 92 (N): CA 52.806 52.806 52.726 0.080 RESID 92 (N): CB 38.795 38.795 39.225 -0.430 N HA C CA CB H RESID 3 (E): -0.762 0.130 -4.664 1.241 -0.887 0.464 RESID 4 (L): 0.018 0.060 ----- 0.279 -0.360 0.848 RESID 5 (E): ----- -0.025 -4.903 0.110 -0.148 ----- RESID 6 (T): 0.506 -0.015 0.796 0.011 -0.354 0.944 RESID 7 (A): 2.017 0.017 -6.546 -0.253 -0.844 0.598 RESID 8 (M): 0.017 0.084 -2.981 2.757 -6.011 0.639 RESID 9 (E): -0.936 -0.078 -4.552 -0.196 -0.641 0.256 RESID 10 (T): 3.090 0.002 0.938 0.538 -1.178 0.118 RESID 11 (L): -2.595 -0.297 ----- -0.193 -0.049 0.533 RESID 12 (I): -0.276 0.974 -2.562 -0.121 1.660 0.169 RESID 13 (N): 2.909 -0.126 -3.372 -0.297 -0.651 0.640 RESID 14 (V): 0.459 0.026 -1.743 -1.361 -0.331 0.651 RESID 15 (F): -3.366 -0.581 -1.143 -0.011 -0.052 -1.475 RESID 16 (H): -3.533 0.563 -1.809 -1.523 -1.109 -0.575 RESID 17 (A): 1.332 0.102 -5.217 -1.303 -0.696 -0.249 RESID 18 (H): -2.971 0.137 -0.844 -2.306 2.344 -1.318 RESID 19 (S): -1.843 -0.658 -0.677 0.392 -1.575 0.143 RESID 20 (G): 1.684 ----- 4.185 -1.288 ----- -0.541 RESID 21 (K): 1.180 -0.080 -1.384 0.290 -0.659 -0.572 RESID 22 (E): -2.596 0.138 0.458 -1.278 3.334 1.648 RESID 23 (G): 1.012 ----- ----- -0.098 ----- -0.387 RESID 24 (D): ----- -0.016 -3.675 -0.171 2.505 ----- RESID 25 (K): ----- 0.318 ----- -2.030 -1.571 ----- RESID 26 (Y): 4.022 0.194 3.557 -4.362 -0.706 0.854 RESID 27 (K): -3.699 0.458 3.477 -0.049 3.237 -0.673 RESID 28 (L): -1.212 0.197 1.679 -1.353 -2.255 1.337 RESID 29 (S): 0.176 -0.227 3.861 -1.184 -0.372 1.508 RESID 30 (K): -4.688 -0.047 -2.590 0.445 -0.472 -0.101 RESID 31 (K): 0.662 -0.076 -4.389 -0.477 0.804 -0.740 RESID 32 (E): 0.482 -0.101 -4.079 -0.907 1.369 0.095 RESID 33 (L): -0.111 -0.172 -2.249 -0.137 -0.180 0.747 RESID 34 (K): -1.546 -0.189 -2.577 0.173 -0.774 -0.332 RESID 35 (E): -1.130 -0.052 -4.253 0.155 -0.136 0.081 RESID 36 (L): 4.566 -1.128 -4.228 1.620 0.811 1.154 RESID 37 (L): 0.287 -0.149 -4.336 -0.134 0.100 0.366 RESID 38 (Q): -3.739 -0.038 -1.917 -0.731 -0.276 0.367 RESID 39 (T): -2.993 0.520 1.106 -1.152 0.336 -0.091 RESID 40 (E): -3.105 -0.021 0.407 -1.662 -0.526 0.457 RESID 41 (L): ----- 0.495 -1.610 -1.680 0.624 ----- RESID 42 (S): -4.244 -0.383 ----- -0.627 -0.604 -0.784 RESID 43 (G): 1.831 ----- 1.925 -0.803 ----- 0.173 RESID 44 (F): 0.687 0.236 -0.906 0.000 1.126 -0.147 RESID 45 (L): -1.313 0.669 -1.311 0.437 -0.780 1.346 RESID 46 (D): 1.457 -0.215 -0.336 0.862 0.006 -0.075 RESID 47 (A): -1.481 0.093 ----- -2.029 -0.221 -0.065 RESID 48 (Q): -1.613 0.127 ----- -3.752 -0.342 -0.644 RESID 49 (K): ----- 0.043 -0.901 -2.595 -0.633 ----- RESID 50 (D): 0.025 -0.141 -0.117 -0.249 0.967 0.304 RESID 51 (V): -0.737 0.251 0.190 -2.751 -0.064 0.786 RESID 52 (D): 1.181 0.441 -1.171 -3.909 0.153 -0.232 RESID 53 (A): 1.274 -0.146 -5.266 0.191 0.590 -0.139 RESID 54 (V): -2.827 -0.061 -0.708 -1.625 -0.916 0.322 RESID 55 (D): 0.574 -0.200 -3.728 -0.132 0.541 -0.489 RESID 56 (K): -0.760 -0.017 -4.363 -0.926 -0.822 0.393 RESID 57 (V): -0.705 0.012 -2.304 -1.091 -0.284 -0.315 RESID 58 (M): -1.176 -0.117 -1.423 -0.127 -0.080 -0.223 RESID 59 (K): -3.265 0.012 -1.678 -1.109 0.345 -0.320 RESID 60 (E): -0.594 -0.102 -3.353 -0.358 -0.274 0.010 RESID 61 (L): -2.508 0.219 ----- -1.841 0.979 0.452 RESID 62 (D): 0.024 -0.264 0.300 -0.610 -1.774 0.151 RESID 63 (E): 2.310 -0.009 -1.624 -0.326 0.126 -0.426 RESID 64 (N): -2.208 0.032 1.048 -0.730 -1.404 0.060 RESID 65 (G): 0.722 ----- 3.022 0.660 ----- -0.222 RESID 66 (D): -1.856 0.165 -2.094 -1.497 -1.261 -0.271 RESID 67 (G): 4.614 ----- 7.255 0.213 ----- 1.103 RESID 68 (E): -2.282 0.128 3.486 -0.438 2.170 -1.053 RESID 69 (V): 4.090 0.739 2.800 -0.489 -0.092 1.521 RESID 70 (D): 3.841 0.167 1.470 0.568 -3.082 0.792 RESID 71 (F): -6.745 -1.031 -0.084 1.133 0.093 0.228 RESID 72 (Q): -0.848 -0.068 -2.925 -0.129 -0.442 -0.605 RESID 73 (E): -0.054 0.124 -3.975 -1.205 0.205 0.571 RESID 74 (Y): 0.188 -0.003 -0.739 -1.752 -1.183 0.005 RESID 75 (V): 4.733 -0.312 -0.899 -0.309 0.527 -0.136 RESID 76 (V): -1.112 -0.156 -3.757 0.035 -0.037 -0.131 RESID 77 (L): -0.234 -0.029 -2.809 -1.245 -0.845 -1.138 RESID 78 (V): 1.657 -0.378 -3.119 0.586 -0.710 -0.533 RESID 79 (A): 2.096 -0.205 -4.056 0.341 -0.471 0.714 RESID 80 (A): -0.835 -0.074 -7.875 0.353 -1.010 0.134 RESID 81 (L): -0.648 0.039 -4.642 -0.171 0.475 0.332 RESID 82 (T): 5.601 0.342 0.010 1.070 -0.532 0.383 RESID 83 (V): 0.613 0.047 -2.069 0.707 -0.176 0.679 RESID 84 (A): -1.418 -0.240 -5.851 0.431 -0.604 -0.461 RESID 85 (C): 0.158 -0.057 ----- -7.984 12.437 0.060 RESID 86 (N): ----- -0.072 ----- -1.413 1.954 ----- RESID 87 (N): 1.130 -0.229 ----- -1.520 -1.040 -0.169 RESID 88 (F): -0.948 -0.021 -0.305 -2.117 0.480 -0.495 RESID 89 (F): -1.894 0.157 ----- -2.583 0.510 -0.102 RESID 90 (W): -0.067 0.150 -3.878 -2.830 -0.039 -0.056 RESID 91 (E): 2.873 -0.086 ----- -0.403 0.081 0.056 RESID 92 (N): ----- -0.136 1.600 0.080 -0.430 ----- DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 84 Average Difference: 0.195 +/- 2.328 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: -0.019 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 3.143 ppm Count: 78 Average Difference: 1.414 +/- 2.825 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 91 Average Difference: 0.687 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 86 Average Difference: 0.037 +/- 1.843 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 84 Average Difference: -0.113 +/- 0.636 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 116.467 1.767 RESID 2 (S): HA 4.750 4.750 4.789 -0.039 RESID 2 (S): C 178.105 178.105 175.269 2.836 RESID 2 (S): CA 57.133 57.133 57.818 -0.685 RESID 2 (S): CB 64.624 64.624 66.079 -1.456 RESID 2 (S): H 9.007 9.007 8.312 0.695 RESID 3 (E): N 123.466 123.466 123.745 -0.279 RESID 3 (E): HA 4.139 4.139 4.041 0.098 RESID 3 (E): C 173.854 173.854 178.643 -4.789 RESID 3 (E): CA 60.110 60.110 58.862 1.248 RESID 3 (E): CB 28.900 28.900 29.727 -0.827 RESID 3 (E): H 9.436 9.436 9.009 0.427 RESID 4 (L): N 119.878 119.878 120.233 -0.355 RESID 4 (L): HA 4.086 4.086 4.043 0.043 RESID 4 (L): CA 57.909 57.909 57.646 0.263 RESID 4 (L): CB 41.405 41.405 41.683 -0.278 RESID 4 (L): H 8.891 8.891 8.062 0.829 RESID 5 (E): HA 4.011 4.011 4.078 -0.067 RESID 5 (E): C 173.709 173.709 178.750 -5.041 RESID 5 (E): CA 59.596 59.596 59.433 0.163 RESID 5 (E): CB 29.055 29.055 28.745 0.310 RESID 6 (T): N 116.614 116.614 116.201 0.413 RESID 6 (T): HA 4.019 4.019 4.092 -0.073 RESID 6 (T): C 176.965 176.965 176.108 0.857 RESID 6 (T): CA 66.175 66.175 66.302 -0.127 RESID 6 (T): CB 68.280 68.280 68.216 0.064 RESID 6 (T): H 8.316 8.316 7.477 0.839 RESID 7 (A): N 126.118 126.118 125.013 1.105 RESID 7 (A): HA 4.136 4.136 4.184 -0.048 RESID 7 (A): C 173.544 173.544 179.772 -6.228 RESID 7 (A): CA 54.838 54.838 54.805 0.033 RESID 7 (A): CB 17.450 17.450 18.255 -0.804 RESID 7 (A): H 8.167 8.167 7.530 0.637 RESID 8 (M): N 117.610 117.610 117.564 0.046 RESID 8 (M): HA 4.174 4.174 4.053 0.121 RESID 8 (M): C 175.513 175.513 178.816 -3.303 RESID 8 (M): CA 61.988 61.988 59.513 2.475 RESID 8 (M): CB 26.277 26.277 32.441 -6.164 RESID 8 (M): H 8.286 8.286 7.734 0.552 RESID 9 (E): N 117.751 117.751 118.545 -0.794 RESID 9 (E): HA 3.920 3.920 4.042 -0.122 RESID 9 (E): C 174.479 174.479 179.182 -4.703 RESID 9 (E): CA 59.419 59.419 59.419 -0.000 RESID 9 (E): CB 29.014 29.014 29.632 -0.618 RESID 9 (E): H 8.055 8.055 7.696 0.359 RESID 10 (T): N 117.936 117.936 115.012 2.924 RESID 10 (T): HA 4.083 4.083 4.176 -0.093 RESID 10 (T): C 177.781 177.781 176.552 1.229 RESID 10 (T): CA 66.869 66.869 65.927 0.942 RESID 10 (T): CB 67.663 67.663 68.416 -0.753 RESID 10 (T): H 8.398 8.398 8.211 0.187 RESID 11 (L): N 119.632 119.632 122.318 -2.686 RESID 11 (L): HA 3.956 3.956 4.344 -0.388 RESID 11 (L): CA 58.868 58.868 58.651 0.217 RESID 11 (L): CB 41.597 41.597 41.161 0.436 RESID 11 (L): H 8.134 8.134 7.737 0.397 RESID 12 (I): N 119.532 119.532 119.832 -0.300 RESID 12 (I): HA 3.968 3.968 3.080 0.888 RESID 12 (I): C 175.378 175.378 177.900 -2.522 RESID 12 (I): CA 65.372 65.372 65.680 -0.308 RESID 12 (I): CB 38.932 38.932 37.230 1.702 RESID 12 (I): H 7.751 7.751 7.697 0.054 RESID 13 (N): N 121.617 121.617 119.465 2.152 RESID 13 (N): HA 4.527 4.527 4.385 0.142 RESID 13 (N): C 174.457 174.457 177.925 -3.468 RESID 13 (N): CA 56.060 56.060 56.376 -0.316 RESID 13 (N): CB 37.657 37.657 38.584 -0.927 RESID 13 (N): H 9.012 9.012 8.274 0.738 RESID 14 (V): N 120.538 120.538 120.924 -0.386 RESID 14 (V): HA 3.815 3.815 3.833 -0.018 RESID 14 (V): C 176.194 176.194 177.748 -1.554 RESID 14 (V): CA 66.080 66.080 67.253 -1.173 RESID 14 (V): CB 31.571 31.571 32.043 -0.472 RESID 14 (V): H 8.951 8.951 8.485 0.466 RESID 15 (F): N 117.397 117.397 120.801 -3.404 RESID 15 (F): HA 3.469 3.469 3.966 -0.497 RESID 15 (F): C 176.028 176.028 177.274 -1.246 RESID 15 (F): CA 62.163 62.163 62.262 -0.099 RESID 15 (F): CB 38.935 38.935 39.210 -0.275 RESID 15 (F): H 6.953 6.953 8.619 -1.666 RESID 16 (H): N 115.032 115.032 120.057 -5.025 RESID 16 (H): HA 4.836 4.836 4.179 0.657 RESID 16 (H): C 176.028 176.028 177.390 -1.362 RESID 16 (H): CA 58.017 58.017 59.554 -1.537 RESID 16 (H): CB 28.281 28.281 29.832 -1.551 RESID 16 (H): H 7.736 7.736 8.837 -1.101 RESID 17 (A): N 123.252 123.252 121.087 2.165 RESID 17 (A): HA 4.048 4.048 3.832 0.216 RESID 17 (A): C 174.507 174.507 179.734 -5.227 RESID 17 (A): CA 53.695 53.695 54.887 -1.192 RESID 17 (A): CB 17.354 17.354 17.997 -0.643 RESID 17 (A): H 8.070 8.070 8.096 -0.026 RESID 18 (H): N 113.812 113.812 116.769 -2.957 RESID 18 (H): HA 4.390 4.390 4.233 0.157 RESID 18 (H): C 177.747 177.747 178.415 -0.668 RESID 18 (H): CA 56.935 56.935 59.199 -2.264 RESID 18 (H): CB 32.140 32.140 29.548 2.592 RESID 18 (H): H 7.043 7.043 8.202 -1.159 RESID 19 (S): N 113.634 113.634 115.773 -2.139 RESID 19 (S): HA 3.673 3.673 3.951 -0.278 RESID 19 (S): C 176.511 176.511 176.987 -0.476 RESID 19 (S): CA 60.926 60.926 60.684 0.242 RESID 19 (S): CB 60.919 60.919 62.509 -1.590 RESID 19 (S): H 8.489 8.489 8.227 0.262 RESID 20 (G): N 111.572 111.572 108.709 2.863 RESID 20 (G): C 179.798 179.798 175.397 4.401 RESID 20 (G): CA 45.092 45.092 46.288 -1.196 RESID 20 (G): H 7.734 7.734 8.093 -0.359 RESID 21 (K): N 122.204 122.204 121.348 0.856 RESID 21 (K): HA 3.924 3.924 4.012 -0.088 RESID 21 (K): C 176.162 176.162 176.946 -0.784 RESID 21 (K): CA 59.096 59.096 58.459 0.637 RESID 21 (K): CB 31.900 31.900 32.695 -0.795 RESID 21 (K): H 7.196 7.196 7.610 -0.414 RESID 22 (E): N 115.840 115.840 118.115 -2.275 RESID 22 (E): HA 4.667 4.667 4.451 0.216 RESID 22 (E): C 176.511 176.511 175.705 0.806 RESID 22 (E): CA 53.781 53.781 55.344 -1.563 RESID 22 (E): CB 32.641 32.641 29.609 3.032 RESID 22 (E): H 9.363 9.363 7.428 1.935 RESID 23 (G): N 111.558 111.558 110.798 0.760 RESID 23 (G): CA 45.500 45.500 45.414 0.086 RESID 23 (G): H 7.710 7.710 8.077 -0.367 RESID 24 (D): HA 4.408 4.408 4.406 0.002 RESID 24 (D): C 173.495 173.495 177.047 -3.552 RESID 24 (D): CA 54.717 54.717 54.863 -0.146 RESID 24 (D): CB 42.060 42.060 39.569 2.491 RESID 25 (K): HA 4.287 4.287 3.851 0.436 RESID 25 (K): CA 57.529 57.529 59.463 -1.934 RESID 25 (K): CB 30.909 30.909 32.389 -1.480 RESID 26 (Y): N 119.467 119.467 115.210 4.257 RESID 26 (Y): HA 4.711 4.711 4.588 0.123 RESID 26 (Y): C 179.682 179.682 175.506 4.176 RESID 26 (Y): CA 55.824 55.824 60.539 -4.715 RESID 26 (Y): CB 37.671 37.671 38.621 -0.950 RESID 26 (Y): H 9.377 9.377 8.500 0.877 RESID 27 (K): N 114.770 114.770 117.441 -2.671 RESID 27 (K): HA 5.122 5.122 4.921 0.201 RESID 27 (K): C 178.721 178.721 175.301 3.420 RESID 27 (K): CA 54.727 54.727 54.654 0.073 RESID 27 (K): CB 38.489 38.489 35.773 2.716 RESID 27 (K): H 7.100 7.100 7.550 -0.450 RESID 28 (L): N 125.858 125.858 126.157 -0.299 RESID 28 (L): HA 5.183 5.183 4.897 0.286 RESID 28 (L): C 177.490 177.490 176.597 0.893 RESID 28 (L): CA 52.333 52.333 53.565 -1.232 RESID 28 (L): CB 42.586 42.586 43.929 -1.343 RESID 28 (L): H 9.750 9.750 8.279 1.471 RESID 29 (S): N 120.926 120.926 118.143 2.783 RESID 29 (S): HA 4.560 4.560 4.522 0.038 RESID 29 (S): C 178.943 178.943 175.552 3.391 RESID 29 (S): CA 55.907 55.907 56.943 -1.036 RESID 29 (S): CB 65.035 65.035 65.437 -0.402 RESID 29 (S): H 9.907 9.907 7.926 1.981 RESID 30 (K): N 120.263 120.263 123.008 -2.745 RESID 30 (K): HA 3.851 3.851 3.971 -0.120 RESID 30 (K): C 175.519 175.519 178.539 -3.020 RESID 30 (K): CA 60.660 60.660 60.571 0.089 RESID 30 (K): CB 31.738 31.738 32.222 -0.484 RESID 30 (K): H 8.838 8.838 9.020 -0.182 RESID 31 (K): N 118.292 118.292 117.946 0.346 RESID 31 (K): HA 3.922 3.922 4.054 -0.132 RESID 31 (K): C 174.664 174.664 179.390 -4.726 RESID 31 (K): CA 59.298 59.298 58.926 0.372 RESID 31 (K): CB 32.665 32.665 31.819 0.846 RESID 31 (K): H 7.903 7.903 7.813 0.090 RESID 32 (E): N 119.243 119.243 118.909 0.334 RESID 32 (E): HA 3.907 3.907 3.994 -0.087 RESID 32 (E): C 174.836 174.836 179.152 -4.316 RESID 32 (E): CA 58.316 58.316 59.063 -0.747 RESID 32 (E): CB 30.877 30.877 29.676 1.201 RESID 32 (E): H 7.499 7.499 7.848 -0.349 RESID 33 (L): N 119.432 119.432 119.747 -0.315 RESID 33 (L): HA 3.918 3.918 4.095 -0.177 RESID 33 (L): C 175.740 175.740 178.024 -2.284 RESID 33 (L): CA 57.269 57.269 58.157 -0.888 RESID 33 (L): CB 40.981 40.981 41.988 -1.007 RESID 33 (L): H 9.062 9.062 8.268 0.794 RESID 34 (K): N 119.090 119.090 120.170 -1.080 RESID 34 (K): HA 3.654 3.654 3.830 -0.176 RESID 34 (K): C 175.916 175.916 178.419 -2.503 RESID 34 (K): CA 60.284 60.284 59.943 0.341 RESID 34 (K): CB 31.400 31.400 32.007 -0.607 RESID 34 (K): H 8.236 8.236 8.240 -0.004 RESID 35 (E): N 117.482 117.482 119.010 -1.528 RESID 35 (E): HA 3.997 3.997 4.012 -0.015 RESID 35 (E): C 174.549 174.549 178.472 -3.923 RESID 35 (E): CA 59.229 59.229 59.357 -0.128 RESID 35 (E): CB 28.833 28.833 29.434 -0.601 RESID 35 (E): H 7.734 7.734 7.593 0.141 RESID 36 (L): N 124.601 124.601 119.658 4.943 RESID 36 (L): HA 2.688 2.688 3.873 -1.185 RESID 36 (L): C 174.780 174.780 179.126 -4.346 RESID 36 (L): CA 59.327 59.327 57.716 1.611 RESID 36 (L): CB 41.635 41.635 41.261 0.374 RESID 36 (L): H 8.308 8.308 7.968 0.340 RESID 37 (L): N 118.901 118.901 118.894 0.007 RESID 37 (L): HA 3.733 3.733 3.986 -0.253 RESID 37 (L): C 174.771 174.771 179.466 -4.695 RESID 37 (L): CA 57.913 57.913 57.884 0.029 RESID 37 (L): CB 41.286 41.286 41.225 0.061 RESID 37 (L): H 8.663 8.663 8.320 0.343 RESID 38 (Q): N 114.582 114.582 118.795 -4.213 RESID 38 (Q): HA 3.957 3.957 3.989 -0.032 RESID 38 (Q): C 175.747 175.747 177.796 -2.049 RESID 38 (Q): CA 58.171 58.171 58.879 -0.708 RESID 38 (Q): CB 28.629 28.629 28.828 -0.199 RESID 38 (Q): H 8.507 8.507 8.230 0.277 RESID 39 (T): N 110.227 110.227 114.090 -3.863 RESID 39 (T): HA 4.252 4.252 3.918 0.334 RESID 39 (T): C 176.966 176.966 176.133 0.833 RESID 39 (T): CA 64.485 64.485 65.378 -0.893 RESID 39 (T): CB 69.254 69.254 68.890 0.364 RESID 39 (T): H 7.845 7.845 7.765 0.080 RESID 40 (E): N 117.400 117.400 119.414 -2.014 RESID 40 (E): HA 4.150 4.150 4.156 -0.006 RESID 40 (E): C 177.343 177.343 176.845 0.498 RESID 40 (E): CA 56.569 56.569 58.528 -1.959 RESID 40 (E): CB 29.581 29.581 30.179 -0.598 RESID 40 (E): H 8.460 8.460 7.960 0.500 RESID 41 (L): HA 5.027 5.027 4.669 0.358 RESID 41 (L): C 176.458 176.458 178.048 -1.590 RESID 41 (L): CA 52.435 52.435 53.527 -1.092 RESID 41 (L): CB 43.307 43.307 42.635 0.672 RESID 42 (S): N 116.528 116.528 121.508 -4.980 RESID 42 (S): HA 4.062 4.062 4.497 -0.435 RESID 42 (S): CA 61.213 61.213 60.972 0.241 RESID 42 (S): CB 62.378 62.378 62.882 -0.504 RESID 42 (S): H 8.246 8.246 9.018 -0.772 RESID 43 (G): N 111.367 111.367 109.269 2.098 RESID 43 (G): C 177.750 177.750 175.468 2.282 RESID 43 (G): CA 45.738 45.738 45.963 -0.225 RESID 43 (G): H 8.850 8.850 8.543 0.307 RESID 44 (F): N 122.213 122.213 120.959 1.254 RESID 44 (F): HA 4.363 4.363 4.120 0.243 RESID 44 (F): C 176.428 176.428 177.114 -0.686 RESID 44 (F): CA 59.513 59.513 59.545 -0.032 RESID 44 (F): CB 39.332 39.332 38.280 1.052 RESID 44 (F): H 7.936 7.936 8.037 -0.102 RESID 45 (L): N 119.395 119.395 120.943 -1.548 RESID 45 (L): HA 4.031 4.031 3.478 0.553 RESID 45 (L): C 177.212 177.212 178.979 -1.767 RESID 45 (L): CA 57.368 57.368 57.345 0.023 RESID 45 (L): CB 40.041 40.041 39.847 0.194 RESID 45 (L): H 8.133 8.133 6.756 1.377 RESID 46 (D): N 117.384 117.384 119.159 -1.775 RESID 46 (D): HA 4.382 4.382 4.381 0.001 RESID 46 (D): C 176.684 176.684 178.465 -1.781 RESID 46 (D): CA 55.312 55.312 56.924 -1.612 RESID 46 (D): CB 40.540 40.540 39.957 0.583 RESID 46 (D): H 8.139 8.139 8.469 -0.330 RESID 47 (A): N 121.052 121.052 122.621 -1.569 RESID 47 (A): HA 4.164 4.164 3.980 0.184 RESID 47 (A): CA 52.545 52.545 54.733 -2.188 RESID 47 (A): CB 18.349 18.349 18.468 -0.119 RESID 47 (A): H 7.637 7.637 7.739 -0.102 RESID 48 (Q): N 116.271 116.271 116.279 -0.008 RESID 48 (Q): HA 4.140 4.140 4.027 0.113 RESID 48 (Q): CA 54.979 54.979 57.642 -2.663 RESID 48 (Q): CB 28.071 28.071 28.926 -0.855 RESID 48 (Q): H 7.661 7.661 7.606 0.055 RESID 49 (K): HA 4.129 4.129 4.217 -0.088 RESID 49 (K): C 177.345 177.345 175.220 2.125 RESID 49 (K): CA 56.247 56.247 56.664 -0.417 RESID 49 (K): CB 31.780 31.780 33.005 -1.225 RESID 50 (D): N 118.526 118.526 121.926 -3.400 RESID 50 (D): HA 4.657 4.657 4.368 0.289 RESID 50 (D): C 177.422 177.422 177.165 0.257 RESID 50 (D): CA 53.834 53.834 55.312 -1.478 RESID 50 (D): CB 41.689 41.689 39.361 2.328 RESID 50 (D): H 7.975 7.975 8.848 -0.873 RESID 51 (V): N 120.868 120.868 118.734 2.134 RESID 51 (V): HA 3.980 3.980 3.647 0.333 RESID 51 (V): C 177.212 177.212 176.844 0.368 RESID 51 (V): CA 63.349 63.349 65.613 -2.264 RESID 51 (V): CB 31.736 31.736 32.155 -0.419 RESID 51 (V): H 8.225 8.225 8.216 0.009 RESID 52 (D): N 121.054 121.054 120.089 0.965 RESID 52 (D): HA 4.778 4.778 4.262 0.516 RESID 52 (D): C 176.912 176.912 177.764 -0.852 RESID 52 (D): CA 53.389 53.389 57.240 -3.851 RESID 52 (D): CB 40.072 40.072 39.827 0.245 RESID 52 (D): H 8.403 8.403 8.381 0.022 RESID 53 (A): N 123.449 123.449 122.329 1.120 RESID 53 (A): HA 3.937 3.937 4.071 -0.134 RESID 53 (A): C 174.124 174.124 179.485 -5.361 RESID 53 (A): CA 54.963 54.963 54.861 0.103 RESID 53 (A): CB 18.873 18.873 18.353 0.520 RESID 53 (A): H 7.757 7.757 7.941 -0.184 RESID 54 (V): N 116.105 116.105 118.763 -2.658 RESID 54 (V): HA 3.458 3.458 3.597 -0.139 RESID 54 (V): C 176.953 176.953 177.820 -0.867 RESID 54 (V): CA 65.895 65.895 66.796 -0.901 RESID 54 (V): CB 30.580 30.580 31.244 -0.664 RESID 54 (V): H 8.281 8.281 8.044 0.237 RESID 55 (D): N 120.466 120.466 119.959 0.507 RESID 55 (D): HA 4.165 4.165 4.373 -0.208 RESID 55 (D): C 174.997 174.997 178.698 -3.701 RESID 55 (D): CA 57.200 57.200 57.320 -0.120 RESID 55 (D): CB 40.520 40.520 39.965 0.555 RESID 55 (D): H 7.667 7.667 8.096 -0.429 RESID 56 (K): N 119.065 119.065 120.015 -0.950 RESID 56 (K): HA 3.979 3.979 4.041 -0.062 RESID 56 (K): C 174.602 174.602 179.201 -4.599 RESID 56 (K): CA 58.545 58.545 59.235 -0.690 RESID 56 (K): CB 31.600 31.600 32.488 -0.888 RESID 56 (K): H 7.628 7.628 7.329 0.299 RESID 57 (V): N 119.756 119.756 119.768 -0.012 RESID 57 (V): HA 3.727 3.727 3.705 0.022 RESID 57 (V): C 175.782 175.782 177.923 -2.141 RESID 57 (V): CA 65.599 65.599 66.291 -0.692 RESID 57 (V): CB 31.247 31.247 31.785 -0.538 RESID 57 (V): H 7.920 7.920 8.109 -0.189 RESID 58 (M): N 118.541 118.541 118.897 -0.356 RESID 58 (M): HA 3.936 3.936 4.067 -0.131 RESID 58 (M): C 176.330 176.330 177.567 -1.237 RESID 58 (M): CA 58.620 58.620 58.940 -0.320 RESID 58 (M): CB 32.002 32.002 32.314 -0.312 RESID 58 (M): H 8.426 8.426 8.256 0.170 RESID 59 (K): N 116.084 116.084 119.067 -2.983 RESID 59 (K): HA 3.936 3.936 3.930 0.006 RESID 59 (K): C 176.918 176.918 178.089 -1.171 RESID 59 (K): CA 58.674 58.674 59.639 -0.966 RESID 59 (K): CB 32.602 32.602 32.224 0.378 RESID 59 (K): H 7.623 7.623 7.685 -0.062 RESID 60 (E): N 117.227 117.227 116.784 0.443 RESID 60 (E): HA 4.055 4.055 4.084 -0.029 RESID 60 (E): C 175.146 175.146 178.604 -3.458 RESID 60 (E): CA 58.031 58.031 58.449 -0.418 RESID 60 (E): CB 29.315 29.315 29.586 -0.271 RESID 60 (E): H 7.592 7.592 7.623 -0.031 RESID 61 (L): N 116.051 116.051 118.335 -2.284 RESID 61 (L): HA 4.363 4.363 4.163 0.200 RESID 61 (L): CA 54.859 54.859 57.107 -2.248 RESID 61 (L): CB 43.577 43.577 42.211 1.366 RESID 61 (L): H 8.045 8.045 7.371 0.674 RESID 62 (D): N 116.891 116.891 118.779 -1.888 RESID 62 (D): HA 4.700 4.700 4.878 -0.178 RESID 62 (D): C 176.806 176.806 177.308 -0.502 RESID 62 (D): CA 53.116 53.116 53.728 -0.612 RESID 62 (D): CB 38.651 38.651 38.464 0.187 RESID 62 (D): H 8.008 8.008 8.510 -0.502 RESID 63 (E): N 129.185 129.185 123.421 5.764 RESID 63 (E): HA 4.054 4.054 4.029 0.025 RESID 63 (E): C 175.826 175.826 177.234 -1.408 RESID 63 (E): CA 58.318 58.318 59.059 -0.741 RESID 63 (E): CB 30.218 30.218 29.845 0.373 RESID 63 (E): H 8.347 8.347 8.059 0.288 RESID 64 (N): N 112.618 112.618 114.818 -2.200 RESID 64 (N): HA 4.748 4.748 4.692 0.056 RESID 64 (N): C 176.855 176.855 176.369 0.486 RESID 64 (N): CA 51.626 51.626 52.581 -0.955 RESID 64 (N): CB 36.873 36.873 38.261 -1.388 RESID 64 (N): H 7.978 7.978 8.023 -0.045 RESID 65 (G): N 109.111 109.111 109.131 -0.020 RESID 65 (G): C 178.426 178.426 175.058 3.368 RESID 65 (G): CA 47.039 47.039 46.248 0.791 RESID 65 (G): H 7.543 7.543 8.040 -0.497 RESID 66 (D): N 119.205 119.205 119.409 -0.204 RESID 66 (D): HA 4.541 4.541 4.410 0.131 RESID 66 (D): C 176.015 176.015 177.831 -1.816 RESID 66 (D): CA 52.839 52.839 55.042 -2.203 RESID 66 (D): CB 39.876 39.876 41.131 -1.255 RESID 66 (D): H 8.113 8.113 8.236 -0.123 RESID 67 (G): N 113.254 113.254 107.436 5.818 RESID 67 (G): C 180.780 180.780 173.739 7.041 RESID 67 (G): CA 45.213 45.213 44.991 0.222 RESID 67 (G): H 10.267 10.267 8.822 1.445 RESID 68 (E): N 116.975 116.975 119.346 -2.371 RESID 68 (E): HA 4.810 4.810 4.598 0.212 RESID 68 (E): C 178.130 178.130 174.983 3.147 RESID 68 (E): CA 54.130 54.130 54.782 -0.652 RESID 68 (E): CB 35.752 35.752 33.113 2.639 RESID 68 (E): H 7.714 7.714 8.578 -0.864 RESID 69 (V): N 125.146 125.146 121.048 4.098 RESID 69 (V): HA 5.249 5.249 4.743 0.506 RESID 69 (V): C 177.413 177.413 175.097 2.316 RESID 69 (V): CA 60.702 60.702 60.776 -0.074 RESID 69 (V): CB 33.487 33.487 33.273 0.214 RESID 69 (V): H 9.389 9.389 8.107 1.282 RESID 70 (D): N 129.202 129.202 124.514 4.688 RESID 70 (D): HA 5.169 5.169 5.112 0.057 RESID 70 (D): C 178.332 178.332 176.728 1.604 RESID 70 (D): CA 52.145 52.145 51.704 0.441 RESID 70 (D): CB 41.097 41.097 44.055 -2.958 RESID 70 (D): H 9.109 9.109 8.850 0.259 RESID 71 (F): N 118.298 118.298 125.040 -6.742 RESID 71 (F): HA 2.927 2.927 3.602 -0.675 RESID 71 (F): C 176.763 176.763 176.668 0.095 RESID 71 (F): CA 63.051 63.051 62.132 0.919 RESID 71 (F): CB 38.989 38.989 38.934 0.055 RESID 71 (F): H 8.938 8.938 8.993 -0.055 RESID 72 (Q): N 116.762 116.762 117.389 -0.627 RESID 72 (Q): HA 3.694 3.694 3.751 -0.057 RESID 72 (Q): C 175.208 175.208 178.270 -3.062 RESID 72 (Q): CA 59.219 59.219 59.452 -0.233 RESID 72 (Q): CB 27.806 27.806 27.860 -0.054 RESID 72 (Q): H 7.997 7.997 8.667 -0.670 RESID 73 (E): N 120.146 120.146 120.168 -0.022 RESID 73 (E): HA 4.096 4.096 4.022 0.074 RESID 73 (E): C 174.746 174.746 178.732 -3.986 RESID 73 (E): CA 58.104 58.104 59.360 -1.256 RESID 73 (E): CB 29.846 29.846 29.562 0.284 RESID 73 (E): H 8.289 8.289 7.571 0.719 RESID 74 (Y): N 121.506 121.506 121.568 -0.062 RESID 74 (Y): HA 4.113 4.113 4.158 -0.045 RESID 74 (Y): C 176.925 176.925 177.685 -0.760 RESID 74 (Y): CA 59.101 59.101 61.670 -2.569 RESID 74 (Y): CB 37.372 37.372 38.870 -1.498 RESID 74 (Y): H 8.324 8.324 8.552 -0.228 RESID 75 (V): N 120.725 120.725 116.920 3.805 RESID 75 (V): HA 2.873 2.873 3.316 -0.443 RESID 75 (V): C 176.738 176.738 177.326 -0.588 RESID 75 (V): CA 65.880 65.880 65.953 -0.073 RESID 75 (V): CB 31.000 31.000 30.400 0.600 RESID 75 (V): H 8.074 8.074 8.367 -0.293 RESID 76 (V): N 120.118 120.118 121.300 -1.182 RESID 76 (V): HA 3.420 3.420 3.526 -0.106 RESID 76 (V): C 174.620 174.620 178.138 -3.518 RESID 76 (V): CA 66.409 66.409 66.156 0.253 RESID 76 (V): CB 30.776 30.776 31.427 -0.651 RESID 76 (V): H 7.119 7.119 7.114 0.005 RESID 77 (L): N 120.709 120.709 121.000 -0.291 RESID 77 (L): HA 4.030 4.030 3.977 0.053 RESID 77 (L): C 175.943 175.943 178.378 -2.435 RESID 77 (L): CA 56.940 56.940 58.047 -1.107 RESID 77 (L): CB 41.108 41.108 41.848 -0.740 RESID 77 (L): H 6.865 6.865 7.974 -1.109 RESID 78 (V): N 116.930 116.930 116.004 0.926 RESID 78 (V): HA 3.140 3.140 3.684 -0.544 RESID 78 (V): C 174.150 174.150 177.664 -3.514 RESID 78 (V): CA 66.378 66.378 64.624 1.754 RESID 78 (V): CB 30.229 30.229 29.905 0.324 RESID 78 (V): H 7.539 7.539 7.951 -0.412 RESID 79 (A): N 124.551 124.551 123.083 1.468 RESID 79 (A): HA 3.692 3.692 3.927 -0.235 RESID 79 (A): C 175.111 175.111 179.239 -4.128 RESID 79 (A): CA 55.492 55.492 55.257 0.235 RESID 79 (A): CB 17.463 17.463 17.965 -0.502 RESID 79 (A): H 8.918 8.918 8.184 0.734 RESID 80 (A): N 120.223 120.223 120.920 -0.697 RESID 80 (A): HA 4.065 4.065 4.146 -0.081 RESID 80 (A): C 171.473 171.473 179.351 -7.878 RESID 80 (A): CA 54.926 54.926 54.525 0.401 RESID 80 (A): CB 17.426 17.426 18.451 -1.025 RESID 80 (A): H 7.760 7.760 7.631 0.129 RESID 81 (L): N 119.090 119.090 119.807 -0.717 RESID 81 (L): HA 4.088 4.088 4.035 0.053 RESID 81 (L): C 174.008 174.008 178.617 -4.609 RESID 81 (L): CA 57.657 57.657 57.823 -0.166 RESID 81 (L): CB 42.231 42.231 41.748 0.483 RESID 81 (L): H 8.542 8.542 8.085 0.457 RESID 82 (T): N 119.585 119.585 113.831 5.754 RESID 82 (T): HA 4.332 4.332 3.980 0.352 RESID 82 (T): C 176.758 176.758 176.722 0.036 RESID 82 (T): CA 67.286 67.286 66.014 1.272 RESID 82 (T): CB 68.127 68.127 68.677 -0.549 RESID 82 (T): H 8.421 8.421 8.071 0.350 RESID 83 (V): N 121.934 121.934 120.902 1.032 RESID 83 (V): HA 3.715 3.715 3.707 0.008 RESID 83 (V): C 175.556 175.556 177.822 -2.266 RESID 83 (V): CA 66.903 66.903 66.389 0.513 RESID 83 (V): CB 31.546 31.546 31.536 0.010 RESID 83 (V): H 8.077 8.077 7.433 0.644 RESID 84 (A): N 121.367 121.367 122.535 -1.168 RESID 84 (A): HA 4.201 4.201 4.044 0.157 RESID 84 (A): C 173.936 173.936 179.710 -5.774 RESID 84 (A): CA 55.280 55.280 55.236 0.044 RESID 84 (A): CB 17.607 17.607 17.971 -0.364 RESID 84 (A): H 7.835 7.835 8.401 -0.566 RESID 85 (C): N 116.731 116.731 116.452 0.279 RESID 85 (C): HA 4.237 4.237 4.291 -0.054 RESID 85 (C): CA 56.651 56.651 64.574 -7.923 RESID 85 (C): CB 38.970 38.970 26.741 12.229 RESID 85 (C): H 8.244 8.244 8.161 0.083 RESID 86 (N): HA 4.383 4.383 4.519 -0.136 RESID 86 (N): CA 54.979 54.979 56.096 -1.117 RESID 86 (N): CB 40.491 40.491 37.695 2.796 RESID 87 (N): N 120.372 120.372 119.759 0.613 RESID 87 (N): HA 4.397 4.397 4.695 -0.298 RESID 87 (N): CA 54.969 54.969 55.958 -0.989 RESID 87 (N): CB 37.388 37.388 38.204 -0.816 RESID 87 (N): H 7.539 7.539 7.692 -0.153 RESID 88 (F): N 118.684 118.684 118.921 -0.237 RESID 88 (F): HA 4.372 4.372 4.188 0.184 RESID 88 (F): C 177.050 177.050 177.784 -0.734 RESID 88 (F): CA 59.373 59.373 61.881 -2.508 RESID 88 (F): CB 39.019 39.019 38.591 0.428 RESID 88 (F): H 7.862 7.862 8.318 -0.456 RESID 89 (F): N 118.515 118.515 120.424 -1.909 RESID 89 (F): HA 4.288 4.288 3.985 0.303 RESID 89 (F): CA 59.258 59.258 62.257 -2.998 RESID 89 (F): CB 39.232 39.232 38.828 0.404 RESID 89 (F): H 7.898 7.898 7.747 0.151 RESID 90 (W): N 118.964 118.964 117.571 1.393 RESID 90 (W): HA 4.485 4.485 4.248 0.237 RESID 90 (W): C 174.481 174.481 179.034 -4.553 RESID 90 (W): CA 57.371 57.371 59.928 -2.557 RESID 90 (W): CB 29.276 29.276 29.263 0.013 RESID 90 (W): H 7.773 7.773 7.676 0.097 RESID 91 (E): N 120.150 120.150 120.037 0.113 RESID 91 (E): HA 4.057 4.057 4.089 -0.032 RESID 91 (E): CA 57.977 57.977 58.922 -0.945 RESID 91 (E): CB 30.094 30.094 29.286 0.808 RESID 91 (E): H 7.812 7.812 7.841 -0.029 RESID 92 (N): HA 4.668 4.668 4.499 0.169 RESID 92 (N): C 175.577 175.577 176.003 -0.426 RESID 92 (N): CA 52.806 52.806 54.464 -1.657 RESID 92 (N): CB 38.795 38.795 38.034 0.761 N HA C CA CB H RESID 3 (E): -0.279 0.098 -4.789 1.248 -0.827 0.427 RESID 4 (L): -0.355 0.043 ----- 0.263 -0.278 0.829 RESID 5 (E): ----- -0.067 -5.041 0.163 0.310 ----- RESID 6 (T): 0.413 -0.073 0.857 -0.127 0.064 0.839 RESID 7 (A): 1.105 -0.048 -6.228 0.033 -0.804 0.637 RESID 8 (M): 0.046 0.121 -3.303 2.475 -6.164 0.552 RESID 9 (E): -0.794 -0.122 -4.703 -0.000 -0.618 0.359 RESID 10 (T): 2.924 -0.093 1.229 0.942 -0.753 0.187 RESID 11 (L): -2.686 -0.388 ----- 0.217 0.436 0.397 RESID 12 (I): -0.300 0.888 -2.522 -0.308 1.702 0.054 RESID 13 (N): 2.152 0.142 -3.468 -0.316 -0.927 0.738 RESID 14 (V): -0.386 -0.018 -1.554 -1.173 -0.472 0.466 RESID 15 (F): -3.404 -0.497 -1.246 -0.099 -0.275 -1.666 RESID 16 (H): -5.025 0.657 -1.362 -1.537 -1.551 -1.101 RESID 17 (A): 2.165 0.216 -5.227 -1.192 -0.643 -0.026 RESID 18 (H): -2.957 0.157 -0.668 -2.264 2.592 -1.159 RESID 19 (S): -2.139 -0.278 -0.476 0.242 -1.590 0.262 RESID 20 (G): 2.863 ----- 4.401 -1.196 ----- -0.359 RESID 21 (K): 0.856 -0.088 -0.784 0.637 -0.795 -0.414 RESID 22 (E): -2.275 0.216 0.806 -1.563 3.032 1.935 RESID 23 (G): 0.760 ----- ----- 0.086 ----- -0.367 RESID 24 (D): ----- 0.002 -3.552 -0.146 2.491 ----- RESID 25 (K): ----- 0.436 ----- -1.934 -1.480 ----- RESID 26 (Y): 4.257 0.123 4.176 -4.715 -0.950 0.877 RESID 27 (K): -2.671 0.201 3.420 0.073 2.716 -0.450 RESID 28 (L): -0.299 0.286 0.893 -1.232 -1.343 1.471 RESID 29 (S): 2.783 0.038 3.391 -1.036 -0.402 1.981 RESID 30 (K): -2.745 -0.120 -3.020 0.089 -0.484 -0.182 RESID 31 (K): 0.346 -0.132 -4.726 0.372 0.846 0.090 RESID 32 (E): 0.334 -0.087 -4.316 -0.747 1.201 -0.349 RESID 33 (L): -0.315 -0.177 -2.284 -0.888 -1.007 0.794 RESID 34 (K): -1.080 -0.176 -2.503 0.341 -0.607 -0.004 RESID 35 (E): -1.528 -0.015 -3.923 -0.128 -0.601 0.141 RESID 36 (L): 4.943 -1.185 -4.346 1.611 0.374 0.340 RESID 37 (L): 0.007 -0.253 -4.695 0.029 0.061 0.343 RESID 38 (Q): -4.213 -0.032 -2.049 -0.708 -0.199 0.277 RESID 39 (T): -3.863 0.334 0.833 -0.893 0.364 0.080 RESID 40 (E): -2.014 -0.006 0.498 -1.959 -0.598 0.500 RESID 41 (L): ----- 0.358 -1.590 -1.092 0.672 ----- RESID 42 (S): -4.980 -0.435 ----- 0.241 -0.504 -0.772 RESID 43 (G): 2.098 ----- 2.282 -0.225 ----- 0.307 RESID 44 (F): 1.254 0.243 -0.686 -0.032 1.052 -0.102 RESID 45 (L): -1.548 0.553 -1.767 0.023 0.194 1.377 RESID 46 (D): -1.775 0.001 -1.781 -1.612 0.583 -0.330 RESID 47 (A): -1.569 0.184 ----- -2.188 -0.119 -0.102 RESID 48 (Q): -0.008 0.113 ----- -2.663 -0.855 0.055 RESID 49 (K): ----- -0.088 2.125 -0.417 -1.225 ----- RESID 50 (D): -3.400 0.289 0.257 -1.478 2.328 -0.873 RESID 51 (V): 2.134 0.333 0.368 -2.264 -0.419 0.009 RESID 52 (D): 0.965 0.516 -0.852 -3.851 0.245 0.022 RESID 53 (A): 1.120 -0.134 -5.361 0.103 0.520 -0.184 RESID 54 (V): -2.658 -0.139 -0.867 -0.901 -0.664 0.237 RESID 55 (D): 0.507 -0.208 -3.701 -0.120 0.555 -0.429 RESID 56 (K): -0.950 -0.062 -4.599 -0.690 -0.888 0.299 RESID 57 (V): -0.012 0.022 -2.141 -0.692 -0.538 -0.189 RESID 58 (M): -0.356 -0.131 -1.237 -0.320 -0.312 0.170 RESID 59 (K): -2.983 0.006 -1.171 -0.966 0.378 -0.062 RESID 60 (E): 0.443 -0.029 -3.458 -0.418 -0.271 -0.031 RESID 61 (L): -2.284 0.200 ----- -2.248 1.366 0.674 RESID 62 (D): -1.888 -0.178 -0.502 -0.612 0.187 -0.502 RESID 63 (E): 5.764 0.025 -1.408 -0.741 0.373 0.288 RESID 64 (N): -2.200 0.056 0.486 -0.955 -1.388 -0.045 RESID 65 (G): -0.020 ----- 3.368 0.791 ----- -0.497 RESID 66 (D): -0.204 0.131 -1.816 -2.203 -1.255 -0.123 RESID 67 (G): 5.818 ----- 7.041 0.222 ----- 1.445 RESID 68 (E): -2.371 0.212 3.147 -0.652 2.639 -0.864 RESID 69 (V): 4.098 0.506 2.316 -0.074 0.214 1.282 RESID 70 (D): 4.688 0.057 1.604 0.441 -2.958 0.259 RESID 71 (F): -6.742 -0.675 0.095 0.919 0.055 -0.055 RESID 72 (Q): -0.627 -0.057 -3.062 -0.233 -0.054 -0.670 RESID 73 (E): -0.022 0.074 -3.986 -1.256 0.284 0.719 RESID 74 (Y): -0.062 -0.045 -0.760 -2.569 -1.498 -0.228 RESID 75 (V): 3.805 -0.443 -0.588 -0.073 0.600 -0.293 RESID 76 (V): -1.182 -0.106 -3.518 0.253 -0.651 0.005 RESID 77 (L): -0.291 0.053 -2.435 -1.107 -0.740 -1.109 RESID 78 (V): 0.926 -0.544 -3.514 1.754 0.324 -0.412 RESID 79 (A): 1.468 -0.235 -4.128 0.235 -0.502 0.734 RESID 80 (A): -0.697 -0.081 -7.878 0.401 -1.025 0.129 RESID 81 (L): -0.717 0.053 -4.609 -0.166 0.483 0.457 RESID 82 (T): 5.754 0.352 0.036 1.272 -0.549 0.350 RESID 83 (V): 1.032 0.008 -2.266 0.513 0.010 0.644 RESID 84 (A): -1.168 0.157 -5.774 0.044 -0.364 -0.566 RESID 85 (C): 0.279 -0.054 ----- -7.923 12.229 0.083 RESID 86 (N): ----- -0.136 ----- -1.117 2.796 ----- RESID 87 (N): 0.613 -0.298 ----- -0.989 -0.816 -0.153 RESID 88 (F): -0.237 0.184 -0.734 -2.508 0.428 -0.456 RESID 89 (F): -1.909 0.303 ----- -2.998 0.404 0.151 RESID 90 (W): 1.393 0.237 -4.553 -2.557 0.013 0.097 RESID 91 (E): 0.113 -0.032 ----- -0.945 0.808 -0.029 RESID 92 (N): ----- 0.169 -0.426 -1.657 0.761 ----- DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 84 Average Difference: 0.121 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 96 Average Difference: -0.039 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 3.174 ppm Count: 78 Average Difference: 1.429 +/- 2.852 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 91 Average Difference: 0.685 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 1.840 ppm Count: 86 Average Difference: -0.050 +/- 1.851 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 84 Average Difference: -0.118 +/- 0.646 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 115.862 2.372 RESID 2 (S): HA 4.750 4.750 4.436 0.314 RESID 2 (S): C 178.105 178.105 175.662 2.443 RESID 2 (S): CA 57.133 57.133 57.823 -0.690 RESID 2 (S): CB 64.624 64.624 64.433 0.191 RESID 2 (S): H 9.007 9.007 8.402 0.605 RESID 3 (E): N 123.466 123.466 120.823 2.643 RESID 3 (E): HA 4.139 4.139 4.082 0.057 RESID 3 (E): C 173.854 173.854 178.723 -4.869 RESID 3 (E): CA 60.110 60.110 58.772 1.338 RESID 3 (E): CB 28.900 28.900 29.496 -0.596 RESID 3 (E): H 9.436 9.436 8.761 0.675 RESID 4 (L): N 119.878 119.878 118.904 0.974 RESID 4 (L): HA 4.086 4.086 4.027 0.059 RESID 4 (L): CA 57.909 57.909 57.183 0.726 RESID 4 (L): CB 41.405 41.405 41.353 0.052 RESID 4 (L): H 8.891 8.891 7.968 0.923 RESID 5 (E): HA 4.011 4.011 4.007 0.004 RESID 5 (E): C 173.709 173.709 178.614 -4.905 RESID 5 (E): CA 59.596 59.596 59.364 0.233 RESID 5 (E): CB 29.055 29.055 29.010 0.045 RESID 6 (T): N 116.614 116.614 116.328 0.286 RESID 6 (T): HA 4.019 4.019 4.036 -0.017 RESID 6 (T): C 176.965 176.965 176.205 0.760 RESID 6 (T): CA 66.175 66.175 66.479 -0.304 RESID 6 (T): CB 68.280 68.280 68.489 -0.209 RESID 6 (T): H 8.316 8.316 7.562 0.754 RESID 7 (A): N 126.118 126.118 124.971 1.147 RESID 7 (A): HA 4.136 4.136 4.103 0.033 RESID 7 (A): C 173.544 173.544 179.668 -6.124 RESID 7 (A): CA 54.838 54.838 55.031 -0.192 RESID 7 (A): CB 17.450 17.450 18.203 -0.753 RESID 7 (A): H 8.167 8.167 7.353 0.814 RESID 8 (M): N 117.610 117.610 116.972 0.638 RESID 8 (M): HA 4.174 4.174 4.038 0.136 RESID 8 (M): C 175.513 175.513 178.769 -3.256 RESID 8 (M): CA 61.988 61.988 59.548 2.439 RESID 8 (M): CB 26.277 26.277 32.584 -6.307 RESID 8 (M): H 8.286 8.286 7.900 0.386 RESID 9 (E): N 117.751 117.751 118.459 -0.708 RESID 9 (E): HA 3.920 3.920 4.078 -0.158 RESID 9 (E): C 174.479 174.479 179.040 -4.561 RESID 9 (E): CA 59.419 59.419 59.529 -0.110 RESID 9 (E): CB 29.014 29.014 29.710 -0.696 RESID 9 (E): H 8.055 8.055 7.917 0.138 RESID 10 (T): N 117.936 117.936 115.034 2.902 RESID 10 (T): HA 4.083 4.083 4.098 -0.015 RESID 10 (T): C 177.781 177.781 176.666 1.115 RESID 10 (T): CA 66.869 66.869 66.399 0.470 RESID 10 (T): CB 67.663 67.663 68.673 -1.010 RESID 10 (T): H 8.398 8.398 8.292 0.106 RESID 11 (L): N 119.632 119.632 122.356 -2.724 RESID 11 (L): HA 3.956 3.956 4.355 -0.399 RESID 11 (L): CA 58.868 58.868 58.675 0.193 RESID 11 (L): CB 41.597 41.597 41.347 0.250 RESID 11 (L): H 8.134 8.134 7.556 0.578 RESID 12 (I): N 119.532 119.532 120.120 -0.588 RESID 12 (I): HA 3.968 3.968 3.326 0.642 RESID 12 (I): C 175.378 175.378 178.101 -2.723 RESID 12 (I): CA 65.372 65.372 65.641 -0.269 RESID 12 (I): CB 38.932 38.932 37.286 1.646 RESID 12 (I): H 7.751 7.751 7.704 0.047 RESID 13 (N): N 121.617 121.617 119.036 2.581 RESID 13 (N): HA 4.527 4.527 4.527 0.000 RESID 13 (N): C 174.457 174.457 177.913 -3.456 RESID 13 (N): CA 56.060 56.060 56.322 -0.262 RESID 13 (N): CB 37.657 37.657 38.146 -0.489 RESID 13 (N): H 9.012 9.012 8.494 0.518 RESID 14 (V): N 120.538 120.538 118.493 2.045 RESID 14 (V): HA 3.815 3.815 3.891 -0.076 RESID 14 (V): C 176.194 176.194 177.801 -1.607 RESID 14 (V): CA 66.080 66.080 65.817 0.263 RESID 14 (V): CB 31.571 31.571 31.327 0.244 RESID 14 (V): H 8.951 8.951 8.322 0.629 RESID 15 (F): N 117.397 117.397 122.409 -5.012 RESID 15 (F): HA 3.469 3.469 4.195 -0.726 RESID 15 (F): C 176.028 176.028 177.159 -1.131 RESID 15 (F): CA 62.163 62.163 62.801 -0.638 RESID 15 (F): CB 38.935 38.935 39.290 -0.355 RESID 15 (F): H 6.953 6.953 8.576 -1.623 RESID 16 (H): N 115.032 115.032 120.224 -5.192 RESID 16 (H): HA 4.836 4.836 4.182 0.654 RESID 16 (H): C 176.028 176.028 177.293 -1.265 RESID 16 (H): CA 58.017 58.017 58.527 -0.510 RESID 16 (H): CB 28.281 28.281 29.614 -1.333 RESID 16 (H): H 7.736 7.736 8.822 -1.086 RESID 17 (A): N 123.252 123.252 121.161 2.091 RESID 17 (A): HA 4.048 4.048 3.631 0.417 RESID 17 (A): C 174.507 174.507 179.658 -5.151 RESID 17 (A): CA 53.695 53.695 54.803 -1.107 RESID 17 (A): CB 17.354 17.354 17.904 -0.550 RESID 17 (A): H 8.070 8.070 8.028 0.042 RESID 18 (H): N 113.812 113.812 117.064 -3.252 RESID 18 (H): HA 4.390 4.390 4.213 0.177 RESID 18 (H): C 177.747 177.747 178.579 -0.832 RESID 18 (H): CA 56.935 56.935 59.151 -2.216 RESID 18 (H): CB 32.140 32.140 29.763 2.377 RESID 18 (H): H 7.043 7.043 8.180 -1.137 RESID 19 (S): N 113.634 113.634 115.418 -1.784 RESID 19 (S): HA 3.673 3.673 4.272 -0.599 RESID 19 (S): C 176.511 176.511 177.049 -0.538 RESID 19 (S): CA 60.926 60.926 60.624 0.302 RESID 19 (S): CB 60.919 60.919 62.415 -1.496 RESID 19 (S): H 8.489 8.489 8.204 0.285 RESID 20 (G): N 111.572 111.572 108.715 2.857 RESID 20 (G): C 179.798 179.798 175.752 4.046 RESID 20 (G): CA 45.092 45.092 46.446 -1.354 RESID 20 (G): H 7.734 7.734 8.288 -0.554 RESID 21 (K): N 122.204 122.204 120.804 1.400 RESID 21 (K): HA 3.924 3.924 4.041 -0.117 RESID 21 (K): C 176.162 176.162 177.289 -1.127 RESID 21 (K): CA 59.096 59.096 58.765 0.331 RESID 21 (K): CB 31.900 31.900 32.552 -0.652 RESID 21 (K): H 7.196 7.196 7.677 -0.481 RESID 22 (E): N 115.840 115.840 117.850 -2.010 RESID 22 (E): HA 4.667 4.667 4.488 0.179 RESID 22 (E): C 176.511 176.511 176.492 0.019 RESID 22 (E): CA 53.781 53.781 54.800 -1.019 RESID 22 (E): CB 32.641 32.641 28.743 3.898 RESID 22 (E): H 9.363 9.363 7.640 1.723 RESID 23 (G): N 111.558 111.558 110.733 0.825 RESID 23 (G): CA 45.500 45.500 45.453 0.047 RESID 23 (G): H 7.710 7.710 8.039 -0.329 RESID 24 (D): HA 4.408 4.408 4.233 0.175 RESID 24 (D): C 173.495 173.495 176.854 -3.359 RESID 24 (D): CA 54.717 54.717 55.210 -0.493 RESID 24 (D): CB 42.060 42.060 39.282 2.778 RESID 25 (K): HA 4.287 4.287 3.963 0.324 RESID 25 (K): CA 57.529 57.529 58.965 -1.435 RESID 25 (K): CB 30.909 30.909 32.429 -1.520 RESID 26 (Y): N 119.467 119.467 115.809 3.658 RESID 26 (Y): HA 4.711 4.711 4.517 0.194 RESID 26 (Y): C 179.682 179.682 176.156 3.526 RESID 26 (Y): CA 55.824 55.824 57.715 -1.891 RESID 26 (Y): CB 37.671 37.671 37.904 -0.233 RESID 26 (Y): H 9.377 9.377 8.048 1.329 RESID 27 (K): N 114.770 114.770 118.533 -3.763 RESID 27 (K): HA 5.122 5.122 4.660 0.462 RESID 27 (K): C 178.721 178.721 175.214 3.507 RESID 27 (K): CA 54.727 54.727 54.759 -0.032 RESID 27 (K): CB 38.489 38.489 35.344 3.145 RESID 27 (K): H 7.100 7.100 7.733 -0.633 RESID 28 (L): N 125.858 125.858 126.726 -0.868 RESID 28 (L): HA 5.183 5.183 5.048 0.135 RESID 28 (L): C 177.490 177.490 175.631 1.859 RESID 28 (L): CA 52.333 52.333 53.277 -0.944 RESID 28 (L): CB 42.586 42.586 45.074 -2.488 RESID 28 (L): H 9.750 9.750 8.492 1.258 RESID 29 (S): N 120.926 120.926 119.746 1.180 RESID 29 (S): HA 4.560 4.560 5.206 -0.646 RESID 29 (S): C 178.943 178.943 175.471 3.472 RESID 29 (S): CA 55.907 55.907 55.911 -0.004 RESID 29 (S): CB 65.035 65.035 66.228 -1.192 RESID 29 (S): H 9.907 9.907 8.350 1.557 RESID 30 (K): N 120.263 120.263 122.905 -2.642 RESID 30 (K): HA 3.851 3.851 3.928 -0.077 RESID 30 (K): C 175.519 175.519 178.354 -2.835 RESID 30 (K): CA 60.660 60.660 60.247 0.413 RESID 30 (K): CB 31.738 31.738 32.259 -0.521 RESID 30 (K): H 8.838 8.838 9.025 -0.187 RESID 31 (K): N 118.292 118.292 117.565 0.727 RESID 31 (K): HA 3.922 3.922 3.997 -0.075 RESID 31 (K): C 174.664 174.664 179.096 -4.432 RESID 31 (K): CA 59.298 59.298 59.553 -0.255 RESID 31 (K): CB 32.665 32.665 32.152 0.513 RESID 31 (K): H 7.903 7.903 8.297 -0.394 RESID 32 (E): N 119.243 119.243 119.061 0.182 RESID 32 (E): HA 3.907 3.907 4.016 -0.109 RESID 32 (E): C 174.836 174.836 178.980 -4.144 RESID 32 (E): CA 58.316 58.316 59.115 -0.799 RESID 32 (E): CB 30.877 30.877 29.752 1.125 RESID 32 (E): H 7.499 7.499 7.573 -0.074 RESID 33 (L): N 119.432 119.432 119.239 0.193 RESID 33 (L): HA 3.918 3.918 4.082 -0.164 RESID 33 (L): C 175.740 175.740 177.870 -2.130 RESID 33 (L): CA 57.269 57.269 57.115 0.153 RESID 33 (L): CB 40.981 40.981 40.976 0.005 RESID 33 (L): H 9.062 9.062 8.296 0.766 RESID 34 (K): N 119.090 119.090 120.718 -1.628 RESID 34 (K): HA 3.654 3.654 3.827 -0.173 RESID 34 (K): C 175.916 175.916 178.426 -2.510 RESID 34 (K): CA 60.284 60.284 60.226 0.058 RESID 34 (K): CB 31.400 31.400 32.153 -0.753 RESID 34 (K): H 8.236 8.236 8.510 -0.274 RESID 35 (E): N 117.482 117.482 119.018 -1.536 RESID 35 (E): HA 3.997 3.997 3.965 0.032 RESID 35 (E): C 174.549 174.549 178.732 -4.183 RESID 35 (E): CA 59.229 59.229 59.274 -0.045 RESID 35 (E): CB 28.833 28.833 29.241 -0.408 RESID 35 (E): H 7.734 7.734 7.614 0.120 RESID 36 (L): N 124.601 124.601 119.497 5.104 RESID 36 (L): HA 2.688 2.688 3.798 -1.110 RESID 36 (L): C 174.780 174.780 179.006 -4.226 RESID 36 (L): CA 59.327 59.327 57.941 1.387 RESID 36 (L): CB 41.635 41.635 40.861 0.773 RESID 36 (L): H 8.308 8.308 7.078 1.230 RESID 37 (L): N 118.901 118.901 118.892 0.009 RESID 37 (L): HA 3.733 3.733 4.019 -0.286 RESID 37 (L): C 174.771 174.771 179.703 -4.932 RESID 37 (L): CA 57.913 57.913 57.687 0.226 RESID 37 (L): CB 41.286 41.286 41.436 -0.150 RESID 37 (L): H 8.663 8.663 8.316 0.347 RESID 38 (Q): N 114.582 114.582 118.682 -4.100 RESID 38 (Q): HA 3.957 3.957 3.997 -0.040 RESID 38 (Q): C 175.747 175.747 177.766 -2.019 RESID 38 (Q): CA 58.171 58.171 58.926 -0.755 RESID 38 (Q): CB 28.629 28.629 28.818 -0.189 RESID 38 (Q): H 8.507 8.507 8.222 0.285 RESID 39 (T): N 110.227 110.227 113.442 -3.215 RESID 39 (T): HA 4.252 4.252 3.908 0.344 RESID 39 (T): C 176.966 176.966 175.815 1.151 RESID 39 (T): CA 64.485 64.485 65.547 -1.062 RESID 39 (T): CB 69.254 69.254 68.811 0.443 RESID 39 (T): H 7.845 7.845 8.053 -0.208 RESID 40 (E): N 117.400 117.400 120.793 -3.393 RESID 40 (E): HA 4.150 4.150 4.167 -0.017 RESID 40 (E): C 177.343 177.343 176.908 0.435 RESID 40 (E): CA 56.569 56.569 58.574 -2.005 RESID 40 (E): CB 29.581 29.581 30.291 -0.710 RESID 40 (E): H 8.460 8.460 8.009 0.451 RESID 41 (L): HA 5.027 5.027 4.606 0.421 RESID 41 (L): C 176.458 176.458 177.858 -1.400 RESID 41 (L): CA 52.435 52.435 53.903 -1.468 RESID 41 (L): CB 43.307 43.307 42.833 0.474 RESID 42 (S): N 116.528 116.528 120.201 -3.673 RESID 42 (S): HA 4.062 4.062 4.467 -0.405 RESID 42 (S): CA 61.213 61.213 62.001 -0.788 RESID 42 (S): CB 62.378 62.378 62.947 -0.570 RESID 42 (S): H 8.246 8.246 9.064 -0.818 RESID 43 (G): N 111.367 111.367 109.209 2.158 RESID 43 (G): C 177.750 177.750 175.607 2.143 RESID 43 (G): CA 45.738 45.738 46.352 -0.615 RESID 43 (G): H 8.850 8.850 8.623 0.227 RESID 44 (F): N 122.213 122.213 121.079 1.134 RESID 44 (F): HA 4.363 4.363 4.106 0.257 RESID 44 (F): C 176.428 176.428 177.050 -0.622 RESID 44 (F): CA 59.513 59.513 59.405 0.108 RESID 44 (F): CB 39.332 39.332 38.115 1.217 RESID 44 (F): H 7.936 7.936 8.071 -0.135 RESID 45 (L): N 119.395 119.395 121.030 -1.635 RESID 45 (L): HA 4.031 4.031 3.336 0.695 RESID 45 (L): C 177.212 177.212 179.130 -1.918 RESID 45 (L): CA 57.368 57.368 57.133 0.235 RESID 45 (L): CB 40.041 40.041 40.494 -0.453 RESID 45 (L): H 8.133 8.133 6.713 1.420 RESID 46 (D): N 117.384 117.384 118.829 -1.445 RESID 46 (D): HA 4.382 4.382 4.280 0.102 RESID 46 (D): C 176.684 176.684 178.233 -1.549 RESID 46 (D): CA 55.312 55.312 56.815 -1.503 RESID 46 (D): CB 40.540 40.540 39.916 0.624 RESID 46 (D): H 8.139 8.139 8.479 -0.340 RESID 47 (A): N 121.052 121.052 122.302 -1.250 RESID 47 (A): HA 4.164 4.164 4.018 0.146 RESID 47 (A): CA 52.545 52.545 54.708 -2.163 RESID 47 (A): CB 18.349 18.349 18.510 -0.161 RESID 47 (A): H 7.637 7.637 7.800 -0.163 RESID 48 (Q): N 116.271 116.271 116.163 0.108 RESID 48 (Q): HA 4.140 4.140 4.049 0.091 RESID 48 (Q): CA 54.979 54.979 57.700 -2.721 RESID 48 (Q): CB 28.071 28.071 28.919 -0.848 RESID 48 (Q): H 7.661 7.661 7.607 0.054 RESID 49 (K): HA 4.129 4.129 4.278 -0.149 RESID 49 (K): C 177.345 177.345 175.083 2.262 RESID 49 (K): CA 56.247 56.247 56.227 0.020 RESID 49 (K): CB 31.780 31.780 33.181 -1.401 RESID 50 (D): N 118.526 118.526 121.288 -2.762 RESID 50 (D): HA 4.657 4.657 4.385 0.273 RESID 50 (D): C 177.422 177.422 176.634 0.788 RESID 50 (D): CA 53.834 53.834 55.123 -1.289 RESID 50 (D): CB 41.689 41.689 39.905 1.784 RESID 50 (D): H 7.975 7.975 8.931 -0.957 RESID 51 (V): N 120.868 120.868 118.521 2.347 RESID 51 (V): HA 3.980 3.980 3.793 0.187 RESID 51 (V): C 177.212 177.212 176.831 0.381 RESID 51 (V): CA 63.349 63.349 65.500 -2.151 RESID 51 (V): CB 31.736 31.736 31.879 -0.143 RESID 51 (V): H 8.225 8.225 8.428 -0.203 RESID 52 (D): N 121.054 121.054 120.683 0.371 RESID 52 (D): HA 4.778 4.778 4.284 0.494 RESID 52 (D): C 176.912 176.912 177.890 -0.978 RESID 52 (D): CA 53.389 53.389 57.364 -3.974 RESID 52 (D): CB 40.072 40.072 39.958 0.114 RESID 52 (D): H 8.403 8.403 8.365 0.038 RESID 53 (A): N 123.449 123.449 122.514 0.935 RESID 53 (A): HA 3.937 3.937 4.082 -0.145 RESID 53 (A): C 174.124 174.124 179.366 -5.242 RESID 53 (A): CA 54.963 54.963 54.807 0.156 RESID 53 (A): CB 18.873 18.873 18.299 0.574 RESID 53 (A): H 7.757 7.757 8.005 -0.248 RESID 54 (V): N 116.105 116.105 118.745 -2.640 RESID 54 (V): HA 3.458 3.458 3.488 -0.030 RESID 54 (V): C 176.953 176.953 177.577 -0.624 RESID 54 (V): CA 65.895 65.895 66.683 -0.788 RESID 54 (V): CB 30.580 30.580 31.316 -0.736 RESID 54 (V): H 8.281 8.281 8.277 0.004 RESID 55 (D): N 120.466 120.466 120.023 0.443 RESID 55 (D): HA 4.165 4.165 4.391 -0.226 RESID 55 (D): C 174.997 174.997 178.725 -3.728 RESID 55 (D): CA 57.200 57.200 57.705 -0.505 RESID 55 (D): CB 40.520 40.520 39.989 0.531 RESID 55 (D): H 7.667 7.667 8.308 -0.641 RESID 56 (K): N 119.065 119.065 119.877 -0.812 RESID 56 (K): HA 3.979 3.979 4.067 -0.088 RESID 56 (K): C 174.602 174.602 179.027 -4.425 RESID 56 (K): CA 58.545 58.545 59.190 -0.645 RESID 56 (K): CB 31.600 31.600 32.342 -0.742 RESID 56 (K): H 7.628 7.628 7.304 0.324 RESID 57 (V): N 119.756 119.756 119.691 0.065 RESID 57 (V): HA 3.727 3.727 3.732 -0.005 RESID 57 (V): C 175.782 175.782 178.234 -2.452 RESID 57 (V): CA 65.599 65.599 66.076 -0.477 RESID 57 (V): CB 31.247 31.247 31.628 -0.381 RESID 57 (V): H 7.920 7.920 8.171 -0.251 RESID 58 (M): N 118.541 118.541 119.117 -0.576 RESID 58 (M): HA 3.936 3.936 4.207 -0.271 RESID 58 (M): C 176.330 176.330 177.722 -1.392 RESID 58 (M): CA 58.620 58.620 57.730 0.890 RESID 58 (M): CB 32.002 32.002 32.073 -0.071 RESID 58 (M): H 8.426 8.426 8.497 -0.071 RESID 59 (K): N 116.084 116.084 119.813 -3.729 RESID 59 (K): HA 3.936 3.936 3.941 -0.005 RESID 59 (K): C 176.918 176.918 178.280 -1.362 RESID 59 (K): CA 58.674 58.674 59.682 -1.008 RESID 59 (K): CB 32.602 32.602 32.272 0.330 RESID 59 (K): H 7.623 7.623 8.081 -0.458 RESID 60 (E): N 117.227 117.227 116.732 0.495 RESID 60 (E): HA 4.055 4.055 4.177 -0.122 RESID 60 (E): C 175.146 175.146 178.296 -3.150 RESID 60 (E): CA 58.031 58.031 58.051 -0.020 RESID 60 (E): CB 29.315 29.315 29.727 -0.412 RESID 60 (E): H 7.592 7.592 7.629 -0.037 RESID 61 (L): N 116.051 116.051 119.296 -3.245 RESID 61 (L): HA 4.363 4.363 4.164 0.199 RESID 61 (L): CA 54.859 54.859 56.535 -1.676 RESID 61 (L): CB 43.577 43.577 42.680 0.897 RESID 61 (L): H 8.045 8.045 7.364 0.681 RESID 62 (D): N 116.891 116.891 117.529 -0.638 RESID 62 (D): HA 4.700 4.700 4.937 -0.237 RESID 62 (D): C 176.806 176.806 176.550 0.256 RESID 62 (D): CA 53.116 53.116 53.549 -0.433 RESID 62 (D): CB 38.651 38.651 39.938 -1.287 RESID 62 (D): H 8.008 8.008 8.028 -0.020 RESID 63 (E): N 129.185 129.185 125.865 3.320 RESID 63 (E): HA 4.054 4.054 4.009 0.045 RESID 63 (E): C 175.826 175.826 177.942 -2.116 RESID 63 (E): CA 58.318 58.318 58.717 -0.398 RESID 63 (E): CB 30.218 30.218 29.912 0.306 RESID 63 (E): H 8.347 8.347 8.431 -0.083 RESID 64 (N): N 112.618 112.618 116.561 -3.943 RESID 64 (N): HA 4.748 4.748 4.512 0.236 RESID 64 (N): C 176.855 176.855 176.318 0.537 RESID 64 (N): CA 51.626 51.626 54.596 -2.970 RESID 64 (N): CB 36.873 36.873 38.968 -2.095 RESID 64 (N): H 7.978 7.978 8.664 -0.686 RESID 65 (G): N 109.111 109.111 107.003 2.108 RESID 65 (G): C 178.426 178.426 174.427 3.999 RESID 65 (G): CA 47.039 47.039 45.609 1.430 RESID 65 (G): H 7.543 7.543 8.637 -1.094 RESID 66 (D): N 119.205 119.205 120.351 -1.146 RESID 66 (D): HA 4.541 4.541 4.635 -0.094 RESID 66 (D): C 176.015 176.015 177.348 -1.333 RESID 66 (D): CA 52.839 52.839 52.849 -0.010 RESID 66 (D): CB 39.876 39.876 40.678 -0.802 RESID 66 (D): H 8.113 8.113 7.912 0.201 RESID 67 (G): N 113.254 113.254 109.163 4.091 RESID 67 (G): C 180.780 180.780 173.786 6.994 RESID 67 (G): CA 45.213 45.213 45.529 -0.316 RESID 67 (G): H 10.267 10.267 9.045 1.222 RESID 68 (E): N 116.975 116.975 119.482 -2.507 RESID 68 (E): HA 4.810 4.810 4.739 0.071 RESID 68 (E): C 178.130 178.130 174.807 3.323 RESID 68 (E): CA 54.130 54.130 54.162 -0.032 RESID 68 (E): CB 35.752 35.752 32.903 2.849 RESID 68 (E): H 7.714 7.714 7.783 -0.069 RESID 69 (V): N 125.146 125.146 121.211 3.935 RESID 69 (V): HA 5.249 5.249 4.684 0.565 RESID 69 (V): C 177.413 177.413 175.103 2.310 RESID 69 (V): CA 60.702 60.702 60.945 -0.243 RESID 69 (V): CB 33.487 33.487 32.937 0.550 RESID 69 (V): H 9.389 9.389 7.964 1.425 RESID 70 (D): N 129.202 129.202 125.142 4.060 RESID 70 (D): HA 5.169 5.169 5.004 0.165 RESID 70 (D): C 178.332 178.332 177.090 1.242 RESID 70 (D): CA 52.145 52.145 51.560 0.585 RESID 70 (D): CB 41.097 41.097 44.295 -3.198 RESID 70 (D): H 9.109 9.109 8.527 0.582 RESID 71 (F): N 118.298 118.298 125.809 -7.511 RESID 71 (F): HA 2.927 2.927 4.036 -1.109 RESID 71 (F): C 176.763 176.763 176.620 0.143 RESID 71 (F): CA 63.051 63.051 61.810 1.241 RESID 71 (F): CB 38.989 38.989 39.158 -0.169 RESID 71 (F): H 8.938 8.938 8.902 0.036 RESID 72 (Q): N 116.762 116.762 117.573 -0.811 RESID 72 (Q): HA 3.694 3.694 3.721 -0.027 RESID 72 (Q): C 175.208 175.208 178.096 -2.888 RESID 72 (Q): CA 59.219 59.219 59.358 -0.139 RESID 72 (Q): CB 27.806 27.806 28.215 -0.409 RESID 72 (Q): H 7.997 7.997 8.656 -0.659 RESID 73 (E): N 120.146 120.146 120.226 -0.080 RESID 73 (E): HA 4.096 4.096 3.991 0.105 RESID 73 (E): C 174.746 174.746 178.793 -4.047 RESID 73 (E): CA 58.104 58.104 59.270 -1.166 RESID 73 (E): CB 29.846 29.846 29.643 0.203 RESID 73 (E): H 8.289 8.289 7.799 0.490 RESID 74 (Y): N 121.506 121.506 121.480 0.026 RESID 74 (Y): HA 4.113 4.113 4.147 -0.034 RESID 74 (Y): C 176.925 176.925 177.513 -0.588 RESID 74 (Y): CA 59.101 59.101 60.602 -1.501 RESID 74 (Y): CB 37.372 37.372 38.438 -1.066 RESID 74 (Y): H 8.324 8.324 8.348 -0.024 RESID 75 (V): N 120.725 120.725 118.061 2.664 RESID 75 (V): HA 2.873 2.873 3.040 -0.167 RESID 75 (V): C 176.738 176.738 177.947 -1.209 RESID 75 (V): CA 65.880 65.880 67.143 -1.263 RESID 75 (V): CB 31.000 31.000 30.809 0.191 RESID 75 (V): H 8.074 8.074 8.125 -0.051 RESID 76 (V): N 120.118 120.118 119.752 0.366 RESID 76 (V): HA 3.420 3.420 3.502 -0.082 RESID 76 (V): C 174.620 174.620 178.085 -3.465 RESID 76 (V): CA 66.409 66.409 66.521 -0.112 RESID 76 (V): CB 30.776 30.776 31.567 -0.791 RESID 76 (V): H 7.119 7.119 7.234 -0.115 RESID 77 (L): N 120.709 120.709 120.777 -0.068 RESID 77 (L): HA 4.030 4.030 4.031 -0.001 RESID 77 (L): C 175.943 175.943 178.555 -2.612 RESID 77 (L): CA 56.940 56.940 58.256 -1.316 RESID 77 (L): CB 41.108 41.108 41.946 -0.838 RESID 77 (L): H 6.865 6.865 7.981 -1.116 RESID 78 (V): N 116.930 116.930 115.379 1.551 RESID 78 (V): HA 3.140 3.140 3.732 -0.592 RESID 78 (V): C 174.150 174.150 177.558 -3.408 RESID 78 (V): CA 66.378 66.378 65.686 0.692 RESID 78 (V): CB 30.229 30.229 31.052 -0.823 RESID 78 (V): H 7.539 7.539 8.038 -0.499 RESID 79 (A): N 124.551 124.551 122.438 2.113 RESID 79 (A): HA 3.692 3.692 3.908 -0.216 RESID 79 (A): C 175.111 175.111 179.228 -4.117 RESID 79 (A): CA 55.492 55.492 55.147 0.345 RESID 79 (A): CB 17.463 17.463 17.985 -0.522 RESID 79 (A): H 8.918 8.918 8.235 0.683 RESID 80 (A): N 120.223 120.223 120.929 -0.706 RESID 80 (A): HA 4.065 4.065 4.146 -0.081 RESID 80 (A): C 171.473 171.473 179.331 -7.858 RESID 80 (A): CA 54.926 54.926 54.522 0.404 RESID 80 (A): CB 17.426 17.426 18.476 -1.050 RESID 80 (A): H 7.760 7.760 7.905 -0.145 RESID 81 (L): N 119.090 119.090 119.930 -0.840 RESID 81 (L): HA 4.088 4.088 4.011 0.077 RESID 81 (L): C 174.008 174.008 178.647 -4.639 RESID 81 (L): CA 57.657 57.657 57.836 -0.179 RESID 81 (L): CB 42.231 42.231 41.749 0.482 RESID 81 (L): H 8.542 8.542 8.097 0.445 RESID 82 (T): N 119.585 119.585 114.145 5.440 RESID 82 (T): HA 4.332 4.332 3.968 0.364 RESID 82 (T): C 176.758 176.758 176.733 0.025 RESID 82 (T): CA 67.286 67.286 66.550 0.736 RESID 82 (T): CB 68.127 68.127 68.598 -0.471 RESID 82 (T): H 8.421 8.421 7.988 0.433 RESID 83 (V): N 121.934 121.934 120.884 1.050 RESID 83 (V): HA 3.715 3.715 3.672 0.043 RESID 83 (V): C 175.556 175.556 177.501 -1.945 RESID 83 (V): CA 66.903 66.903 66.092 0.811 RESID 83 (V): CB 31.546 31.546 31.707 -0.161 RESID 83 (V): H 8.077 8.077 7.400 0.677 RESID 84 (A): N 121.367 121.367 122.233 -0.866 RESID 84 (A): HA 4.201 4.201 4.072 0.129 RESID 84 (A): C 173.936 173.936 179.369 -5.433 RESID 84 (A): CA 55.280 55.280 55.082 0.198 RESID 84 (A): CB 17.607 17.607 17.840 -0.233 RESID 84 (A): H 7.835 7.835 8.185 -0.350 RESID 85 (C): N 116.731 116.731 116.417 0.314 RESID 85 (C): HA 4.237 4.237 4.011 0.226 RESID 85 (C): CA 56.651 56.651 64.171 -7.520 RESID 85 (C): CB 38.970 38.970 27.401 11.569 RESID 85 (C): H 8.244 8.244 8.023 0.221 RESID 86 (N): HA 4.383 4.383 4.524 -0.141 RESID 86 (N): CA 54.979 54.979 56.231 -1.252 RESID 86 (N): CB 40.491 40.491 38.342 2.149 RESID 87 (N): N 120.372 120.372 118.806 1.566 RESID 87 (N): HA 4.397 4.397 4.516 -0.119 RESID 87 (N): CA 54.969 54.969 56.237 -1.268 RESID 87 (N): CB 37.388 37.388 38.672 -1.284 RESID 87 (N): H 7.539 7.539 7.616 -0.077 RESID 88 (F): N 118.684 118.684 120.835 -2.151 RESID 88 (F): HA 4.372 4.372 4.412 -0.040 RESID 88 (F): C 177.050 177.050 177.066 -0.016 RESID 88 (F): CA 59.373 59.373 61.680 -2.307 RESID 88 (F): CB 39.019 39.019 38.947 0.072 RESID 88 (F): H 7.862 7.862 8.586 -0.724 RESID 89 (F): N 118.515 118.515 119.990 -1.475 RESID 89 (F): HA 4.288 4.288 4.193 0.095 RESID 89 (F): CA 59.258 59.258 61.546 -2.288 RESID 89 (F): CB 39.232 39.232 38.946 0.286 RESID 89 (F): H 7.898 7.898 7.818 0.080 RESID 90 (W): N 118.964 118.964 121.065 -2.101 RESID 90 (W): HA 4.485 4.485 4.321 0.164 RESID 90 (W): C 174.481 174.481 177.998 -3.517 RESID 90 (W): CA 57.371 57.371 61.278 -3.907 RESID 90 (W): CB 29.276 29.276 29.743 -0.467 RESID 90 (W): H 7.773 7.773 7.968 -0.195 RESID 91 (E): N 120.150 120.150 116.665 3.485 RESID 91 (E): HA 4.057 4.057 3.969 0.089 RESID 91 (E): CA 57.977 57.977 58.221 -0.244 RESID 91 (E): CB 30.094 30.094 29.691 0.403 RESID 91 (E): H 7.812 7.812 7.872 -0.060 RESID 92 (N): HA 4.668 4.668 4.469 0.199 RESID 92 (N): C 175.577 175.577 173.254 2.323 RESID 92 (N): CA 52.806 52.806 53.156 -0.350 RESID 92 (N): CB 38.795 38.795 39.037 -0.242 N HA C CA CB H RESID 3 (E): 2.643 0.057 -4.869 1.338 -0.596 0.675 RESID 4 (L): 0.974 0.059 ----- 0.726 0.052 0.923 RESID 5 (E): ----- 0.004 -4.905 0.233 0.045 ----- RESID 6 (T): 0.286 -0.017 0.760 -0.304 -0.209 0.754 RESID 7 (A): 1.147 0.033 -6.124 -0.192 -0.753 0.814 RESID 8 (M): 0.638 0.136 -3.256 2.439 -6.307 0.386 RESID 9 (E): -0.708 -0.158 -4.561 -0.110 -0.696 0.138 RESID 10 (T): 2.902 -0.015 1.115 0.470 -1.010 0.106 RESID 11 (L): -2.724 -0.399 ----- 0.193 0.250 0.578 RESID 12 (I): -0.588 0.642 -2.723 -0.269 1.646 0.047 RESID 13 (N): 2.581 0.000 -3.456 -0.262 -0.489 0.518 RESID 14 (V): 2.045 -0.076 -1.607 0.263 0.244 0.629 RESID 15 (F): -5.012 -0.726 -1.131 -0.638 -0.355 -1.623 RESID 16 (H): -5.192 0.654 -1.265 -0.510 -1.333 -1.086 RESID 17 (A): 2.091 0.417 -5.151 -1.107 -0.550 0.042 RESID 18 (H): -3.252 0.177 -0.832 -2.216 2.377 -1.137 RESID 19 (S): -1.784 -0.599 -0.538 0.302 -1.496 0.285 RESID 20 (G): 2.857 ----- 4.046 -1.354 ----- -0.554 RESID 21 (K): 1.400 -0.117 -1.127 0.331 -0.652 -0.481 RESID 22 (E): -2.010 0.179 0.019 -1.019 3.898 1.723 RESID 23 (G): 0.825 ----- ----- 0.047 ----- -0.329 RESID 24 (D): ----- 0.175 -3.359 -0.493 2.778 ----- RESID 25 (K): ----- 0.324 ----- -1.435 -1.520 ----- RESID 26 (Y): 3.658 0.194 3.526 -1.891 -0.233 1.329 RESID 27 (K): -3.763 0.462 3.507 -0.032 3.145 -0.633 RESID 28 (L): -0.868 0.135 1.859 -0.944 -2.488 1.258 RESID 29 (S): 1.180 -0.646 3.472 -0.004 -1.192 1.557 RESID 30 (K): -2.642 -0.077 -2.835 0.413 -0.521 -0.187 RESID 31 (K): 0.727 -0.075 -4.432 -0.255 0.513 -0.394 RESID 32 (E): 0.182 -0.109 -4.144 -0.799 1.125 -0.074 RESID 33 (L): 0.193 -0.164 -2.130 0.153 0.005 0.766 RESID 34 (K): -1.628 -0.173 -2.510 0.058 -0.753 -0.274 RESID 35 (E): -1.536 0.032 -4.183 -0.045 -0.408 0.120 RESID 36 (L): 5.104 -1.110 -4.226 1.387 0.773 1.230 RESID 37 (L): 0.009 -0.286 -4.932 0.226 -0.150 0.347 RESID 38 (Q): -4.100 -0.040 -2.019 -0.755 -0.189 0.285 RESID 39 (T): -3.215 0.344 1.151 -1.062 0.443 -0.208 RESID 40 (E): -3.393 -0.017 0.435 -2.005 -0.710 0.451 RESID 41 (L): ----- 0.421 -1.400 -1.468 0.474 ----- RESID 42 (S): -3.673 -0.405 ----- -0.788 -0.570 -0.818 RESID 43 (G): 2.158 ----- 2.143 -0.615 ----- 0.227 RESID 44 (F): 1.134 0.257 -0.622 0.108 1.217 -0.135 RESID 45 (L): -1.635 0.695 -1.918 0.235 -0.453 1.420 RESID 46 (D): -1.445 0.102 -1.549 -1.503 0.624 -0.340 RESID 47 (A): -1.250 0.146 ----- -2.163 -0.161 -0.163 RESID 48 (Q): 0.108 0.091 ----- -2.721 -0.848 0.054 RESID 49 (K): ----- -0.149 2.262 0.020 -1.401 ----- RESID 50 (D): -2.762 0.273 0.788 -1.289 1.784 -0.957 RESID 51 (V): 2.347 0.187 0.381 -2.151 -0.143 -0.203 RESID 52 (D): 0.371 0.494 -0.978 -3.974 0.114 0.038 RESID 53 (A): 0.935 -0.145 -5.242 0.156 0.574 -0.248 RESID 54 (V): -2.640 -0.030 -0.624 -0.788 -0.736 0.004 RESID 55 (D): 0.443 -0.226 -3.728 -0.505 0.531 -0.641 RESID 56 (K): -0.812 -0.088 -4.425 -0.645 -0.742 0.324 RESID 57 (V): 0.065 -0.005 -2.452 -0.477 -0.381 -0.251 RESID 58 (M): -0.576 -0.271 -1.392 0.890 -0.071 -0.071 RESID 59 (K): -3.729 -0.005 -1.362 -1.008 0.330 -0.458 RESID 60 (E): 0.495 -0.122 -3.150 -0.020 -0.412 -0.037 RESID 61 (L): -3.245 0.199 ----- -1.676 0.897 0.681 RESID 62 (D): -0.638 -0.237 0.256 -0.433 -1.287 -0.020 RESID 63 (E): 3.320 0.045 -2.116 -0.398 0.306 -0.083 RESID 64 (N): -3.943 0.236 0.537 -2.970 -2.095 -0.686 RESID 65 (G): 2.108 ----- 3.999 1.430 ----- -1.094 RESID 66 (D): -1.146 -0.094 -1.333 -0.010 -0.802 0.201 RESID 67 (G): 4.091 ----- 6.994 -0.316 ----- 1.222 RESID 68 (E): -2.507 0.071 3.323 -0.032 2.849 -0.069 RESID 69 (V): 3.935 0.565 2.310 -0.243 0.550 1.425 RESID 70 (D): 4.060 0.165 1.242 0.585 -3.198 0.582 RESID 71 (F): -7.511 -1.109 0.143 1.241 -0.169 0.036 RESID 72 (Q): -0.811 -0.027 -2.888 -0.139 -0.409 -0.659 RESID 73 (E): -0.080 0.105 -4.047 -1.166 0.203 0.490 RESID 74 (Y): 0.026 -0.034 -0.588 -1.501 -1.066 -0.024 RESID 75 (V): 2.664 -0.167 -1.209 -1.263 0.191 -0.051 RESID 76 (V): 0.366 -0.082 -3.465 -0.112 -0.791 -0.115 RESID 77 (L): -0.068 -0.001 -2.612 -1.316 -0.838 -1.116 RESID 78 (V): 1.551 -0.592 -3.408 0.692 -0.823 -0.499 RESID 79 (A): 2.113 -0.216 -4.117 0.345 -0.522 0.683 RESID 80 (A): -0.706 -0.081 -7.858 0.404 -1.050 -0.145 RESID 81 (L): -0.840 0.077 -4.639 -0.179 0.482 0.445 RESID 82 (T): 5.440 0.364 0.025 0.736 -0.471 0.433 RESID 83 (V): 1.050 0.043 -1.945 0.811 -0.161 0.677 RESID 84 (A): -0.866 0.129 -5.433 0.198 -0.233 -0.350 RESID 85 (C): 0.314 0.226 ----- -7.520 11.569 0.221 RESID 86 (N): ----- -0.141 ----- -1.252 2.149 ----- RESID 87 (N): 1.566 -0.119 ----- -1.268 -1.284 -0.077 RESID 88 (F): -2.151 -0.040 -0.016 -2.307 0.072 -0.724 RESID 89 (F): -1.475 0.095 ----- -2.288 0.286 0.080 RESID 90 (W): -2.101 0.164 -3.517 -3.907 -0.467 -0.195 RESID 91 (E): 3.485 0.089 ----- -0.244 0.403 -0.060 RESID 92 (N): ----- 0.199 2.323 -0.350 -0.242 ----- DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 84 Average Difference: 0.132 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 96 Average Difference: -0.025 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 3.133 ppm Count: 78 Average Difference: 1.350 +/- 2.845 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 91 Average Difference: 0.582 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 86 Average Difference: 0.016 +/- 1.832 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 84 Average Difference: -0.090 +/- 0.661 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 114.918 3.316 RESID 2 (S): HA 4.750 4.750 4.748 0.002 RESID 2 (S): C 178.105 178.105 175.322 2.783 RESID 2 (S): CA 57.133 57.133 57.513 -0.380 RESID 2 (S): CB 64.624 64.624 66.160 -1.536 RESID 2 (S): H 9.007 9.007 8.220 0.787 RESID 3 (E): N 123.466 123.466 122.245 1.221 RESID 3 (E): HA 4.139 4.139 4.027 0.112 RESID 3 (E): C 173.854 173.854 178.490 -4.636 RESID 3 (E): CA 60.110 60.110 58.885 1.225 RESID 3 (E): CB 28.900 28.900 29.602 -0.702 RESID 3 (E): H 9.436 9.436 8.996 0.440 RESID 4 (L): N 119.878 119.878 120.586 -0.708 RESID 4 (L): HA 4.086 4.086 4.032 0.054 RESID 4 (L): CA 57.909 57.909 57.603 0.306 RESID 4 (L): CB 41.405 41.405 41.694 -0.289 RESID 4 (L): H 8.891 8.891 7.978 0.913 RESID 5 (E): HA 4.011 4.011 4.057 -0.046 RESID 5 (E): C 173.709 173.709 178.996 -5.287 RESID 5 (E): CA 59.596 59.596 59.204 0.392 RESID 5 (E): CB 29.055 29.055 28.990 0.065 RESID 6 (T): N 116.614 116.614 116.143 0.471 RESID 6 (T): HA 4.019 4.019 4.047 -0.028 RESID 6 (T): C 176.965 176.965 176.350 0.615 RESID 6 (T): CA 66.175 66.175 66.296 -0.121 RESID 6 (T): CB 68.280 68.280 68.455 -0.175 RESID 6 (T): H 8.316 8.316 7.406 0.910 RESID 7 (A): N 126.118 126.118 124.887 1.231 RESID 7 (A): HA 4.136 4.136 4.134 0.002 RESID 7 (A): C 173.544 173.544 179.608 -6.064 RESID 7 (A): CA 54.838 54.838 55.033 -0.195 RESID 7 (A): CB 17.450 17.450 18.184 -0.734 RESID 7 (A): H 8.167 8.167 7.566 0.601 RESID 8 (M): N 117.610 117.610 116.796 0.814 RESID 8 (M): HA 4.174 4.174 4.063 0.111 RESID 8 (M): C 175.513 175.513 178.728 -3.215 RESID 8 (M): CA 61.988 61.988 59.522 2.466 RESID 8 (M): CB 26.277 26.277 32.475 -6.198 RESID 8 (M): H 8.286 8.286 7.610 0.676 RESID 9 (E): N 117.751 117.751 118.557 -0.806 RESID 9 (E): HA 3.920 3.920 4.165 -0.245 RESID 9 (E): C 174.479 174.479 179.048 -4.569 RESID 9 (E): CA 59.419 59.419 59.250 0.169 RESID 9 (E): CB 29.014 29.014 29.269 -0.255 RESID 9 (E): H 8.055 8.055 7.808 0.247 RESID 10 (T): N 117.936 117.936 114.836 3.100 RESID 10 (T): HA 4.083 4.083 4.079 0.004 RESID 10 (T): C 177.781 177.781 176.973 0.808 RESID 10 (T): CA 66.869 66.869 66.354 0.515 RESID 10 (T): CB 67.663 67.663 68.678 -1.015 RESID 10 (T): H 8.398 8.398 8.305 0.094 RESID 11 (L): N 119.632 119.632 121.526 -1.894 RESID 11 (L): HA 3.956 3.956 4.272 -0.316 RESID 11 (L): CA 58.868 58.868 58.344 0.524 RESID 11 (L): CB 41.597 41.597 41.130 0.467 RESID 11 (L): H 8.134 8.134 7.567 0.567 RESID 12 (I): N 119.532 119.532 120.398 -0.866 RESID 12 (I): HA 3.968 3.968 3.465 0.503 RESID 12 (I): C 175.378 175.378 178.223 -2.845 RESID 12 (I): CA 65.372 65.372 65.758 -0.386 RESID 12 (I): CB 38.932 38.932 37.485 1.447 RESID 12 (I): H 7.751 7.751 7.753 -0.002 RESID 13 (N): N 121.617 121.617 118.516 3.101 RESID 13 (N): HA 4.527 4.527 4.480 0.047 RESID 13 (N): C 174.457 174.457 177.703 -3.246 RESID 13 (N): CA 56.060 56.060 56.283 -0.223 RESID 13 (N): CB 37.657 37.657 38.231 -0.574 RESID 13 (N): H 9.012 9.012 8.418 0.594 RESID 14 (V): N 120.538 120.538 119.448 1.090 RESID 14 (V): HA 3.815 3.815 3.457 0.358 RESID 14 (V): C 176.194 176.194 177.752 -1.558 RESID 14 (V): CA 66.080 66.080 66.744 -0.664 RESID 14 (V): CB 31.571 31.571 31.186 0.385 RESID 14 (V): H 8.951 8.951 8.262 0.689 RESID 15 (F): N 117.397 117.397 121.506 -4.109 RESID 15 (F): HA 3.469 3.469 4.088 -0.619 RESID 15 (F): C 176.028 176.028 177.243 -1.215 RESID 15 (F): CA 62.163 62.163 61.902 0.261 RESID 15 (F): CB 38.935 38.935 39.132 -0.197 RESID 15 (F): H 6.953 6.953 8.871 -1.918 RESID 16 (H): N 115.032 115.032 120.993 -5.961 RESID 16 (H): HA 4.836 4.836 4.201 0.635 RESID 16 (H): C 176.028 176.028 177.310 -1.282 RESID 16 (H): CA 58.017 58.017 58.337 -0.320 RESID 16 (H): CB 28.281 28.281 29.486 -1.205 RESID 16 (H): H 7.736 7.736 8.759 -1.023 RESID 17 (A): N 123.252 123.252 121.075 2.177 RESID 17 (A): HA 4.048 4.048 3.641 0.407 RESID 17 (A): C 174.507 174.507 179.813 -5.306 RESID 17 (A): CA 53.695 53.695 54.852 -1.157 RESID 17 (A): CB 17.354 17.354 17.919 -0.565 RESID 17 (A): H 8.070 8.070 7.992 0.078 RESID 18 (H): N 113.812 113.812 117.243 -3.431 RESID 18 (H): HA 4.390 4.390 4.143 0.247 RESID 18 (H): C 177.747 177.747 177.832 -0.085 RESID 18 (H): CA 56.935 56.935 58.166 -1.231 RESID 18 (H): CB 32.140 32.140 29.872 2.268 RESID 18 (H): H 7.043 7.043 8.156 -1.113 RESID 19 (S): N 113.634 113.634 114.641 -1.007 RESID 19 (S): HA 3.673 3.673 3.848 -0.175 RESID 19 (S): C 176.511 176.511 176.397 0.114 RESID 19 (S): CA 60.926 60.926 60.631 0.295 RESID 19 (S): CB 60.919 60.919 62.652 -1.733 RESID 19 (S): H 8.489 8.489 8.089 0.400 RESID 20 (G): N 111.572 111.572 108.214 3.358 RESID 20 (G): C 179.798 179.798 175.823 3.975 RESID 20 (G): CA 45.092 45.092 46.257 -1.165 RESID 20 (G): H 7.734 7.734 8.122 -0.388 RESID 21 (K): N 122.204 122.204 121.961 0.243 RESID 21 (K): HA 3.924 3.924 4.069 -0.145 RESID 21 (K): C 176.162 176.162 178.109 -1.947 RESID 21 (K): CA 59.096 59.096 58.652 0.444 RESID 21 (K): CB 31.900 31.900 32.435 -0.535 RESID 21 (K): H 7.196 7.196 7.648 -0.452 RESID 22 (E): N 115.840 115.840 116.504 -0.664 RESID 22 (E): HA 4.667 4.667 4.262 0.405 RESID 22 (E): C 176.511 176.511 176.828 -0.317 RESID 22 (E): CA 53.781 53.781 56.108 -2.328 RESID 22 (E): CB 32.641 32.641 29.362 3.279 RESID 22 (E): H 9.363 9.363 7.837 1.526 RESID 23 (G): N 111.558 111.558 108.890 2.668 RESID 23 (G): CA 45.500 45.500 45.150 0.350 RESID 23 (G): H 7.710 7.710 8.060 -0.350 RESID 24 (D): HA 4.408 4.408 4.667 -0.259 RESID 24 (D): C 173.495 173.495 177.237 -3.742 RESID 24 (D): CA 54.717 54.717 54.111 0.606 RESID 24 (D): CB 42.060 42.060 40.479 1.581 RESID 25 (K): HA 4.287 4.287 3.857 0.430 RESID 25 (K): CA 57.529 57.529 59.141 -1.612 RESID 25 (K): CB 30.909 30.909 32.205 -1.296 RESID 26 (Y): N 119.467 119.467 114.135 5.332 RESID 26 (Y): HA 4.711 4.711 4.875 -0.164 RESID 26 (Y): C 179.682 179.682 174.668 5.014 RESID 26 (Y): CA 55.824 55.824 55.457 0.367 RESID 26 (Y): CB 37.671 37.671 37.921 -0.250 RESID 26 (Y): H 9.377 9.377 7.671 1.706 RESID 27 (K): N 114.770 114.770 120.502 -5.732 RESID 27 (K): HA 5.122 5.122 4.791 0.331 RESID 27 (K): C 178.721 178.721 175.101 3.620 RESID 27 (K): CA 54.727 54.727 55.015 -0.288 RESID 27 (K): CB 38.489 38.489 35.696 2.793 RESID 27 (K): H 7.100 7.100 7.153 -0.053 RESID 28 (L): N 125.858 125.858 128.026 -2.168 RESID 28 (L): HA 5.183 5.183 5.067 0.116 RESID 28 (L): C 177.490 177.490 176.220 1.270 RESID 28 (L): CA 52.333 52.333 53.547 -1.214 RESID 28 (L): CB 42.586 42.586 44.690 -2.104 RESID 28 (L): H 9.750 9.750 8.122 1.628 RESID 29 (S): N 120.926 120.926 118.010 2.916 RESID 29 (S): HA 4.560 4.560 4.532 0.028 RESID 29 (S): C 178.943 178.943 175.479 3.464 RESID 29 (S): CA 55.907 55.907 56.736 -0.829 RESID 29 (S): CB 65.035 65.035 65.397 -0.362 RESID 29 (S): H 9.907 9.907 8.764 1.143 RESID 30 (K): N 120.263 120.263 122.956 -2.693 RESID 30 (K): HA 3.851 3.851 3.939 -0.088 RESID 30 (K): C 175.519 175.519 178.606 -3.087 RESID 30 (K): CA 60.660 60.660 60.573 0.087 RESID 30 (K): CB 31.738 31.738 32.367 -0.629 RESID 30 (K): H 8.838 8.838 8.932 -0.094 RESID 31 (K): N 118.292 118.292 118.206 0.086 RESID 31 (K): HA 3.922 3.922 4.021 -0.099 RESID 31 (K): C 174.664 174.664 179.280 -4.616 RESID 31 (K): CA 59.298 59.298 59.339 -0.041 RESID 31 (K): CB 32.665 32.665 32.239 0.427 RESID 31 (K): H 7.903 7.903 7.851 0.052 RESID 32 (E): N 119.243 119.243 119.174 0.069 RESID 32 (E): HA 3.907 3.907 4.235 -0.328 RESID 32 (E): C 174.836 174.836 179.272 -4.436 RESID 32 (E): CA 58.316 58.316 58.997 -0.681 RESID 32 (E): CB 30.877 30.877 29.806 1.071 RESID 32 (E): H 7.499 7.499 7.770 -0.271 RESID 33 (L): N 119.432 119.432 119.582 -0.150 RESID 33 (L): HA 3.918 3.918 4.108 -0.190 RESID 33 (L): C 175.740 175.740 178.209 -2.469 RESID 33 (L): CA 57.269 57.269 58.468 -1.200 RESID 33 (L): CB 40.981 40.981 41.812 -0.831 RESID 33 (L): H 9.062 9.062 8.283 0.779 RESID 34 (K): N 119.090 119.090 120.162 -1.072 RESID 34 (K): HA 3.654 3.654 3.888 -0.234 RESID 34 (K): C 175.916 175.916 178.698 -2.782 RESID 34 (K): CA 60.284 60.284 59.993 0.291 RESID 34 (K): CB 31.400 31.400 32.105 -0.705 RESID 34 (K): H 8.236 8.236 8.019 0.217 RESID 35 (E): N 117.482 117.482 118.720 -1.238 RESID 35 (E): HA 3.997 3.997 4.050 -0.053 RESID 35 (E): C 174.549 174.549 178.718 -4.169 RESID 35 (E): CA 59.229 59.229 59.212 0.017 RESID 35 (E): CB 28.833 28.833 29.408 -0.575 RESID 35 (E): H 7.734 7.734 7.631 0.103 RESID 36 (L): N 124.601 124.601 120.361 4.240 RESID 36 (L): HA 2.688 2.688 4.050 -1.362 RESID 36 (L): C 174.780 174.780 179.158 -4.378 RESID 36 (L): CA 59.327 59.327 57.749 1.578 RESID 36 (L): CB 41.635 41.635 41.270 0.365 RESID 36 (L): H 8.308 8.308 7.838 0.470 RESID 37 (L): N 118.901 118.901 118.884 0.017 RESID 37 (L): HA 3.733 3.733 4.060 -0.327 RESID 37 (L): C 174.771 174.771 179.668 -4.897 RESID 37 (L): CA 57.913 57.913 57.993 -0.080 RESID 37 (L): CB 41.286 41.286 41.333 -0.047 RESID 37 (L): H 8.663 8.663 8.495 0.168 RESID 38 (Q): N 114.582 114.582 118.775 -4.193 RESID 38 (Q): HA 3.957 3.957 4.105 -0.148 RESID 38 (Q): C 175.747 175.747 177.671 -1.924 RESID 38 (Q): CA 58.171 58.171 58.976 -0.805 RESID 38 (Q): CB 28.629 28.629 28.853 -0.224 RESID 38 (Q): H 8.507 8.507 8.274 0.233 RESID 39 (T): N 110.227 110.227 112.793 -2.566 RESID 39 (T): HA 4.252 4.252 3.977 0.275 RESID 39 (T): C 176.966 176.966 176.314 0.652 RESID 39 (T): CA 64.485 64.485 64.964 -0.479 RESID 39 (T): CB 69.254 69.254 68.938 0.316 RESID 39 (T): H 7.845 7.845 7.947 -0.102 RESID 40 (E): N 117.400 117.400 119.127 -1.727 RESID 40 (E): HA 4.150 4.150 4.184 -0.034 RESID 40 (E): C 177.343 177.343 177.071 0.272 RESID 40 (E): CA 56.569 56.569 58.416 -1.847 RESID 40 (E): CB 29.581 29.581 30.338 -0.757 RESID 40 (E): H 8.460 8.460 8.039 0.421 RESID 41 (L): HA 5.027 5.027 4.625 0.402 RESID 41 (L): C 176.458 176.458 178.082 -1.624 RESID 41 (L): CA 52.435 52.435 53.774 -1.339 RESID 41 (L): CB 43.307 43.307 42.955 0.352 RESID 42 (S): N 116.528 116.528 119.971 -3.443 RESID 42 (S): HA 4.062 4.062 4.441 -0.379 RESID 42 (S): CA 61.213 61.213 61.851 -0.638 RESID 42 (S): CB 62.378 62.378 63.016 -0.638 RESID 42 (S): H 8.246 8.246 9.087 -0.841 RESID 43 (G): N 111.367 111.367 109.480 1.887 RESID 43 (G): C 177.750 177.750 176.023 1.727 RESID 43 (G): CA 45.738 45.738 46.524 -0.786 RESID 43 (G): H 8.850 8.850 8.703 0.147 RESID 44 (F): N 122.213 122.213 122.275 -0.062 RESID 44 (F): HA 4.363 4.363 4.084 0.279 RESID 44 (F): C 176.428 176.428 177.125 -0.697 RESID 44 (F): CA 59.513 59.513 60.105 -0.592 RESID 44 (F): CB 39.332 39.332 38.090 1.242 RESID 44 (F): H 7.936 7.936 8.100 -0.164 RESID 45 (L): N 119.395 119.395 120.086 -0.691 RESID 45 (L): HA 4.031 4.031 3.217 0.814 RESID 45 (L): C 177.212 177.212 178.169 -0.957 RESID 45 (L): CA 57.368 57.368 56.997 0.371 RESID 45 (L): CB 40.041 40.041 41.032 -0.991 RESID 45 (L): H 8.133 8.133 6.376 1.757 RESID 46 (D): N 117.384 117.384 117.678 -0.294 RESID 46 (D): HA 4.382 4.382 4.494 -0.112 RESID 46 (D): C 176.684 176.684 177.260 -0.576 RESID 46 (D): CA 55.312 55.312 55.049 0.263 RESID 46 (D): CB 40.540 40.540 40.129 0.411 RESID 46 (D): H 8.139 8.139 7.934 0.205 RESID 47 (A): N 121.052 121.052 122.852 -1.800 RESID 47 (A): HA 4.164 4.164 4.027 0.137 RESID 47 (A): CA 52.545 52.545 54.682 -2.137 RESID 47 (A): CB 18.349 18.349 18.653 -0.304 RESID 47 (A): H 7.637 7.637 7.825 -0.188 RESID 48 (Q): N 116.271 116.271 117.411 -1.140 RESID 48 (Q): HA 4.140 4.140 4.041 0.099 RESID 48 (Q): CA 54.979 54.979 57.775 -2.796 RESID 48 (Q): CB 28.071 28.071 28.846 -0.775 RESID 48 (Q): H 7.661 7.661 7.981 -0.320 RESID 49 (K): HA 4.129 4.129 4.175 -0.046 RESID 49 (K): C 177.345 177.345 175.465 1.880 RESID 49 (K): CA 56.247 56.247 56.859 -0.612 RESID 49 (K): CB 31.780 31.780 32.700 -0.920 RESID 50 (D): N 118.526 118.526 122.584 -4.058 RESID 50 (D): HA 4.657 4.657 4.376 0.281 RESID 50 (D): C 177.422 177.422 177.183 0.239 RESID 50 (D): CA 53.834 53.834 55.330 -1.496 RESID 50 (D): CB 41.689 41.689 39.680 2.009 RESID 50 (D): H 7.975 7.975 8.854 -0.879 RESID 51 (V): N 120.868 120.868 118.545 2.323 RESID 51 (V): HA 3.980 3.980 3.687 0.293 RESID 51 (V): C 177.212 177.212 176.827 0.385 RESID 51 (V): CA 63.349 63.349 65.677 -2.328 RESID 51 (V): CB 31.736 31.736 31.869 -0.133 RESID 51 (V): H 8.225 8.225 7.984 0.241 RESID 52 (D): N 121.054 121.054 120.495 0.559 RESID 52 (D): HA 4.778 4.778 4.343 0.435 RESID 52 (D): C 176.912 176.912 178.008 -1.096 RESID 52 (D): CA 53.389 53.389 57.390 -4.001 RESID 52 (D): CB 40.072 40.072 40.056 0.016 RESID 52 (D): H 8.403 8.403 8.437 -0.034 RESID 53 (A): N 123.449 123.449 122.317 1.132 RESID 53 (A): HA 3.937 3.937 4.069 -0.132 RESID 53 (A): C 174.124 174.124 179.484 -5.360 RESID 53 (A): CA 54.963 54.963 54.840 0.123 RESID 53 (A): CB 18.873 18.873 18.329 0.544 RESID 53 (A): H 7.757 7.757 7.898 -0.141 RESID 54 (V): N 116.105 116.105 119.010 -2.905 RESID 54 (V): HA 3.458 3.458 3.606 -0.148 RESID 54 (V): C 176.953 176.953 177.756 -0.803 RESID 54 (V): CA 65.895 65.895 66.832 -0.937 RESID 54 (V): CB 30.580 30.580 31.244 -0.664 RESID 54 (V): H 8.281 8.281 8.004 0.277 RESID 55 (D): N 120.466 120.466 120.017 0.449 RESID 55 (D): HA 4.165 4.165 4.333 -0.168 RESID 55 (D): C 174.997 174.997 178.277 -3.280 RESID 55 (D): CA 57.200 57.200 57.396 -0.196 RESID 55 (D): CB 40.520 40.520 40.482 0.038 RESID 55 (D): H 7.667 7.667 8.215 -0.548 RESID 56 (K): N 119.065 119.065 119.468 -0.403 RESID 56 (K): HA 3.979 3.979 4.034 -0.055 RESID 56 (K): C 174.602 174.602 179.340 -4.738 RESID 56 (K): CA 58.545 58.545 59.450 -0.905 RESID 56 (K): CB 31.600 31.600 32.544 -0.944 RESID 56 (K): H 7.628 7.628 7.353 0.275 RESID 57 (V): N 119.756 119.756 119.841 -0.085 RESID 57 (V): HA 3.727 3.727 3.638 0.089 RESID 57 (V): C 175.782 175.782 177.893 -2.111 RESID 57 (V): CA 65.599 65.599 66.353 -0.754 RESID 57 (V): CB 31.247 31.247 31.911 -0.664 RESID 57 (V): H 7.920 7.920 8.127 -0.207 RESID 58 (M): N 118.541 118.541 119.457 -0.916 RESID 58 (M): HA 3.936 3.936 4.088 -0.152 RESID 58 (M): C 176.330 176.330 177.603 -1.273 RESID 58 (M): CA 58.620 58.620 59.229 -0.609 RESID 58 (M): CB 32.002 32.002 32.476 -0.474 RESID 58 (M): H 8.426 8.426 8.370 0.056 RESID 59 (K): N 116.084 116.084 117.489 -1.405 RESID 59 (K): HA 3.936 3.936 3.955 -0.019 RESID 59 (K): C 176.918 176.918 178.118 -1.200 RESID 59 (K): CA 58.674 58.674 59.385 -0.711 RESID 59 (K): CB 32.602 32.602 32.072 0.530 RESID 59 (K): H 7.623 7.623 7.904 -0.281 RESID 60 (E): N 117.227 117.227 117.912 -0.685 RESID 60 (E): HA 4.055 4.055 4.133 -0.078 RESID 60 (E): C 175.146 175.146 178.374 -3.228 RESID 60 (E): CA 58.031 58.031 58.315 -0.284 RESID 60 (E): CB 29.315 29.315 29.391 -0.076 RESID 60 (E): H 7.592 7.592 7.645 -0.053 RESID 61 (L): N 116.051 116.051 117.641 -1.590 RESID 61 (L): HA 4.363 4.363 4.156 0.207 RESID 61 (L): CA 54.859 54.859 57.001 -2.142 RESID 61 (L): CB 43.577 43.577 42.278 1.299 RESID 61 (L): H 8.045 8.045 7.382 0.663 RESID 62 (D): N 116.891 116.891 117.780 -0.889 RESID 62 (D): HA 4.700 4.700 4.800 -0.100 RESID 62 (D): C 176.806 176.806 176.544 0.262 RESID 62 (D): CA 53.116 53.116 53.855 -0.739 RESID 62 (D): CB 38.651 38.651 40.032 -1.381 RESID 62 (D): H 8.008 8.008 8.252 -0.244 RESID 63 (E): N 129.185 129.185 126.037 3.148 RESID 63 (E): HA 4.054 4.054 4.086 -0.032 RESID 63 (E): C 175.826 175.826 177.506 -1.680 RESID 63 (E): CA 58.318 58.318 58.734 -0.416 RESID 63 (E): CB 30.218 30.218 29.992 0.226 RESID 63 (E): H 8.347 8.347 8.412 -0.065 RESID 64 (N): N 112.618 112.618 114.870 -2.252 RESID 64 (N): HA 4.748 4.748 4.702 0.046 RESID 64 (N): C 176.855 176.855 176.006 0.849 RESID 64 (N): CA 51.626 51.626 52.495 -0.869 RESID 64 (N): CB 36.873 36.873 38.290 -1.417 RESID 64 (N): H 7.978 7.978 7.867 0.111 RESID 65 (G): N 109.111 109.111 108.478 0.633 RESID 65 (G): C 178.426 178.426 175.062 3.364 RESID 65 (G): CA 47.039 47.039 46.172 0.867 RESID 65 (G): H 7.543 7.543 7.774 -0.231 RESID 66 (D): N 119.205 119.205 120.089 -0.884 RESID 66 (D): HA 4.541 4.541 4.410 0.131 RESID 66 (D): C 176.015 176.015 177.859 -1.844 RESID 66 (D): CA 52.839 52.839 54.544 -1.705 RESID 66 (D): CB 39.876 39.876 40.941 -1.065 RESID 66 (D): H 8.113 8.113 8.582 -0.469 RESID 67 (G): N 113.254 113.254 108.678 4.576 RESID 67 (G): C 180.780 180.780 173.937 6.843 RESID 67 (G): CA 45.213 45.213 44.998 0.215 RESID 67 (G): H 10.267 10.267 8.970 1.297 RESID 68 (E): N 116.975 116.975 118.737 -1.762 RESID 68 (E): HA 4.810 4.810 4.636 0.174 RESID 68 (E): C 178.130 178.130 174.669 3.461 RESID 68 (E): CA 54.130 54.130 54.561 -0.431 RESID 68 (E): CB 35.752 35.752 33.173 2.579 RESID 68 (E): H 7.714 7.714 8.802 -1.088 RESID 69 (V): N 125.146 125.146 120.146 5.000 RESID 69 (V): HA 5.249 5.249 4.970 0.279 RESID 69 (V): C 177.413 177.413 175.075 2.338 RESID 69 (V): CA 60.702 60.702 60.743 -0.041 RESID 69 (V): CB 33.487 33.487 32.970 0.517 RESID 69 (V): H 9.389 9.389 7.855 1.534 RESID 70 (D): N 129.202 129.202 124.552 4.650 RESID 70 (D): HA 5.169 5.169 5.123 0.046 RESID 70 (D): C 178.332 178.332 176.697 1.635 RESID 70 (D): CA 52.145 52.145 52.020 0.125 RESID 70 (D): CB 41.097 41.097 44.263 -3.166 RESID 70 (D): H 9.109 9.109 8.723 0.386 RESID 71 (F): N 118.298 118.298 122.757 -4.459 RESID 71 (F): HA 2.927 2.927 3.577 -0.650 RESID 71 (F): C 176.763 176.763 176.809 -0.046 RESID 71 (F): CA 63.051 63.051 61.369 1.682 RESID 71 (F): CB 38.989 38.989 38.981 0.008 RESID 71 (F): H 8.938 8.938 9.191 -0.253 RESID 72 (Q): N 116.762 116.762 116.804 -0.042 RESID 72 (Q): HA 3.694 3.694 3.679 0.015 RESID 72 (Q): C 175.208 175.208 178.413 -3.205 RESID 72 (Q): CA 59.219 59.219 59.251 -0.032 RESID 72 (Q): CB 27.806 27.806 28.281 -0.475 RESID 72 (Q): H 7.997 7.997 8.512 -0.515 RESID 73 (E): N 120.146 120.146 120.330 -0.184 RESID 73 (E): HA 4.096 4.096 4.022 0.074 RESID 73 (E): C 174.746 174.746 178.724 -3.978 RESID 73 (E): CA 58.104 58.104 59.393 -1.289 RESID 73 (E): CB 29.846 29.846 29.524 0.322 RESID 73 (E): H 8.289 8.289 7.571 0.718 RESID 74 (Y): N 121.506 121.506 121.574 -0.068 RESID 74 (Y): HA 4.113 4.113 4.177 -0.064 RESID 74 (Y): C 176.925 176.925 177.646 -0.721 RESID 74 (Y): CA 59.101 59.101 61.518 -2.417 RESID 74 (Y): CB 37.372 37.372 38.792 -1.420 RESID 74 (Y): H 8.324 8.324 8.480 -0.156 RESID 75 (V): N 120.725 120.725 116.197 4.528 RESID 75 (V): HA 2.873 2.873 3.420 -0.547 RESID 75 (V): C 176.738 176.738 177.646 -0.908 RESID 75 (V): CA 65.880 65.880 66.263 -0.383 RESID 75 (V): CB 31.000 31.000 30.431 0.569 RESID 75 (V): H 8.074 8.074 8.179 -0.105 RESID 76 (V): N 120.118 120.118 121.246 -1.128 RESID 76 (V): HA 3.420 3.420 3.599 -0.179 RESID 76 (V): C 174.620 174.620 178.344 -3.724 RESID 76 (V): CA 66.409 66.409 66.255 0.154 RESID 76 (V): CB 30.776 30.776 30.692 0.084 RESID 76 (V): H 7.119 7.119 7.178 -0.059 RESID 77 (L): N 120.709 120.709 120.960 -0.251 RESID 77 (L): HA 4.030 4.030 4.049 -0.019 RESID 77 (L): C 175.943 175.943 178.835 -2.892 RESID 77 (L): CA 56.940 56.940 58.204 -1.264 RESID 77 (L): CB 41.108 41.108 41.823 -0.715 RESID 77 (L): H 6.865 6.865 8.007 -1.142 RESID 78 (V): N 116.930 116.930 116.210 0.720 RESID 78 (V): HA 3.140 3.140 3.548 -0.408 RESID 78 (V): C 174.150 174.150 177.369 -3.219 RESID 78 (V): CA 66.378 66.378 65.344 1.034 RESID 78 (V): CB 30.229 30.229 30.188 0.041 RESID 78 (V): H 7.539 7.539 8.068 -0.529 RESID 79 (A): N 124.551 124.551 123.146 1.405 RESID 79 (A): HA 3.692 3.692 3.921 -0.229 RESID 79 (A): C 175.111 175.111 179.194 -4.083 RESID 79 (A): CA 55.492 55.492 55.245 0.247 RESID 79 (A): CB 17.463 17.463 17.975 -0.512 RESID 79 (A): H 8.918 8.918 8.227 0.691 RESID 80 (A): N 120.223 120.223 121.095 -0.872 RESID 80 (A): HA 4.065 4.065 4.133 -0.068 RESID 80 (A): C 171.473 171.473 179.348 -7.875 RESID 80 (A): CA 54.926 54.926 54.600 0.326 RESID 80 (A): CB 17.426 17.426 18.437 -1.011 RESID 80 (A): H 7.760 7.760 7.686 0.074 RESID 81 (L): N 119.090 119.090 119.685 -0.595 RESID 81 (L): HA 4.088 4.088 4.034 0.054 RESID 81 (L): C 174.008 174.008 178.707 -4.699 RESID 81 (L): CA 57.657 57.657 57.760 -0.103 RESID 81 (L): CB 42.231 42.231 41.681 0.550 RESID 81 (L): H 8.542 8.542 8.181 0.361 RESID 82 (T): N 119.585 119.585 114.054 5.531 RESID 82 (T): HA 4.332 4.332 4.031 0.301 RESID 82 (T): C 176.758 176.758 176.585 0.173 RESID 82 (T): CA 67.286 67.286 65.633 1.653 RESID 82 (T): CB 68.127 68.127 68.541 -0.414 RESID 82 (T): H 8.421 8.421 8.128 0.293 RESID 83 (V): N 121.934 121.934 120.693 1.241 RESID 83 (V): HA 3.715 3.715 3.754 -0.039 RESID 83 (V): C 175.556 175.556 177.815 -2.259 RESID 83 (V): CA 66.903 66.903 65.308 1.595 RESID 83 (V): CB 31.546 31.546 31.026 0.520 RESID 83 (V): H 8.077 8.077 7.404 0.673 RESID 84 (A): N 121.367 121.367 122.481 -1.114 RESID 84 (A): HA 4.201 4.201 4.115 0.086 RESID 84 (A): C 173.936 173.936 179.536 -5.600 RESID 84 (A): CA 55.280 55.280 55.202 0.078 RESID 84 (A): CB 17.607 17.607 17.914 -0.307 RESID 84 (A): H 7.835 7.835 8.265 -0.430 RESID 85 (C): N 116.731 116.731 116.430 0.301 RESID 85 (C): HA 4.237 4.237 4.058 0.179 RESID 85 (C): CA 56.651 56.651 64.700 -8.049 RESID 85 (C): CB 38.970 38.970 27.261 11.709 RESID 85 (C): H 8.244 8.244 8.000 0.245 RESID 86 (N): HA 4.383 4.383 4.536 -0.153 RESID 86 (N): CA 54.979 54.979 55.961 -0.982 RESID 86 (N): CB 40.491 40.491 37.783 2.708 RESID 87 (N): N 120.372 120.372 119.511 0.861 RESID 87 (N): HA 4.397 4.397 4.742 -0.345 RESID 87 (N): CA 54.969 54.969 56.289 -1.320 RESID 87 (N): CB 37.388 37.388 38.789 -1.401 RESID 87 (N): H 7.539 7.539 7.643 -0.104 RESID 88 (F): N 118.684 118.684 120.790 -2.106 RESID 88 (F): HA 4.372 4.372 4.191 0.181 RESID 88 (F): C 177.050 177.050 177.052 -0.002 RESID 88 (F): CA 59.373 59.373 61.804 -2.431 RESID 88 (F): CB 39.019 39.019 39.044 -0.025 RESID 88 (F): H 7.862 7.862 8.536 -0.674 RESID 89 (F): N 118.515 118.515 119.814 -1.299 RESID 89 (F): HA 4.288 4.288 4.058 0.230 RESID 89 (F): CA 59.258 59.258 61.758 -2.500 RESID 89 (F): CB 39.232 39.232 38.713 0.519 RESID 89 (F): H 7.898 7.898 7.728 0.170 RESID 90 (W): N 118.964 118.964 115.961 3.003 RESID 90 (W): HA 4.485 4.485 4.293 0.192 RESID 90 (W): C 174.481 174.481 177.879 -3.398 RESID 90 (W): CA 57.371 57.371 58.835 -1.464 RESID 90 (W): CB 29.276 29.276 29.270 0.006 RESID 90 (W): H 7.773 7.773 7.406 0.367 RESID 91 (E): N 120.150 120.150 115.209 4.941 RESID 91 (E): HA 4.057 4.057 4.065 -0.008 RESID 91 (E): CA 57.977 57.977 57.530 0.447 RESID 91 (E): CB 30.094 30.094 29.648 0.446 RESID 91 (E): H 7.812 7.812 7.527 0.285 RESID 92 (N): HA 4.668 4.668 4.537 0.131 RESID 92 (N): C 175.577 175.577 174.370 1.207 RESID 92 (N): CA 52.806 52.806 51.944 0.862 RESID 92 (N): CB 38.795 38.795 38.964 -0.169 N HA C CA CB H RESID 3 (E): 1.221 0.112 -4.636 1.225 -0.702 0.440 RESID 4 (L): -0.708 0.054 ----- 0.306 -0.289 0.913 RESID 5 (E): ----- -0.046 -5.287 0.392 0.065 ----- RESID 6 (T): 0.471 -0.028 0.615 -0.121 -0.175 0.910 RESID 7 (A): 1.231 0.002 -6.064 -0.195 -0.734 0.601 RESID 8 (M): 0.814 0.111 -3.215 2.466 -6.198 0.676 RESID 9 (E): -0.806 -0.245 -4.569 0.169 -0.255 0.247 RESID 10 (T): 3.100 0.004 0.808 0.515 -1.015 0.094 RESID 11 (L): -1.894 -0.316 ----- 0.524 0.467 0.567 RESID 12 (I): -0.866 0.503 -2.845 -0.386 1.447 -0.002 RESID 13 (N): 3.101 0.047 -3.246 -0.223 -0.574 0.594 RESID 14 (V): 1.090 0.358 -1.558 -0.664 0.385 0.689 RESID 15 (F): -4.109 -0.619 -1.215 0.261 -0.197 -1.918 RESID 16 (H): -5.961 0.635 -1.282 -0.320 -1.205 -1.023 RESID 17 (A): 2.177 0.407 -5.306 -1.157 -0.565 0.078 RESID 18 (H): -3.431 0.247 -0.085 -1.231 2.268 -1.113 RESID 19 (S): -1.007 -0.175 0.114 0.295 -1.733 0.400 RESID 20 (G): 3.358 ----- 3.975 -1.165 ----- -0.388 RESID 21 (K): 0.243 -0.145 -1.947 0.444 -0.535 -0.452 RESID 22 (E): -0.664 0.405 -0.317 -2.328 3.279 1.526 RESID 23 (G): 2.668 ----- ----- 0.350 ----- -0.350 RESID 24 (D): ----- -0.259 -3.742 0.606 1.581 ----- RESID 25 (K): ----- 0.430 ----- -1.612 -1.296 ----- RESID 26 (Y): 5.332 -0.164 5.014 0.367 -0.250 1.706 RESID 27 (K): -5.732 0.331 3.620 -0.288 2.793 -0.053 RESID 28 (L): -2.168 0.116 1.270 -1.214 -2.104 1.628 RESID 29 (S): 2.916 0.028 3.464 -0.829 -0.362 1.143 RESID 30 (K): -2.693 -0.088 -3.087 0.087 -0.629 -0.094 RESID 31 (K): 0.086 -0.099 -4.616 -0.041 0.427 0.052 RESID 32 (E): 0.069 -0.328 -4.436 -0.681 1.071 -0.271 RESID 33 (L): -0.150 -0.190 -2.469 -1.200 -0.831 0.779 RESID 34 (K): -1.072 -0.234 -2.782 0.291 -0.705 0.217 RESID 35 (E): -1.238 -0.053 -4.169 0.017 -0.575 0.103 RESID 36 (L): 4.240 -1.362 -4.378 1.578 0.365 0.470 RESID 37 (L): 0.017 -0.327 -4.897 -0.080 -0.047 0.168 RESID 38 (Q): -4.193 -0.148 -1.924 -0.805 -0.224 0.233 RESID 39 (T): -2.566 0.275 0.652 -0.479 0.316 -0.102 RESID 40 (E): -1.727 -0.034 0.272 -1.847 -0.757 0.421 RESID 41 (L): ----- 0.402 -1.624 -1.339 0.352 ----- RESID 42 (S): -3.443 -0.379 ----- -0.638 -0.638 -0.841 RESID 43 (G): 1.887 ----- 1.727 -0.786 ----- 0.147 RESID 44 (F): -0.062 0.279 -0.697 -0.592 1.242 -0.164 RESID 45 (L): -0.691 0.814 -0.957 0.371 -0.991 1.757 RESID 46 (D): -0.294 -0.112 -0.576 0.263 0.411 0.205 RESID 47 (A): -1.800 0.137 ----- -2.137 -0.304 -0.188 RESID 48 (Q): -1.140 0.099 ----- -2.796 -0.775 -0.320 RESID 49 (K): ----- -0.046 1.880 -0.612 -0.920 ----- RESID 50 (D): -4.058 0.281 0.239 -1.496 2.009 -0.879 RESID 51 (V): 2.323 0.293 0.385 -2.328 -0.133 0.241 RESID 52 (D): 0.559 0.435 -1.096 -4.001 0.016 -0.034 RESID 53 (A): 1.132 -0.132 -5.360 0.123 0.544 -0.141 RESID 54 (V): -2.905 -0.148 -0.803 -0.937 -0.664 0.277 RESID 55 (D): 0.449 -0.168 -3.280 -0.196 0.038 -0.548 RESID 56 (K): -0.403 -0.055 -4.738 -0.905 -0.944 0.275 RESID 57 (V): -0.085 0.089 -2.111 -0.754 -0.664 -0.207 RESID 58 (M): -0.916 -0.152 -1.273 -0.609 -0.474 0.056 RESID 59 (K): -1.405 -0.019 -1.200 -0.711 0.530 -0.281 RESID 60 (E): -0.685 -0.078 -3.228 -0.284 -0.076 -0.053 RESID 61 (L): -1.590 0.207 ----- -2.142 1.299 0.663 RESID 62 (D): -0.889 -0.100 0.262 -0.739 -1.381 -0.244 RESID 63 (E): 3.148 -0.032 -1.680 -0.416 0.226 -0.065 RESID 64 (N): -2.252 0.046 0.849 -0.869 -1.417 0.111 RESID 65 (G): 0.633 ----- 3.364 0.867 ----- -0.231 RESID 66 (D): -0.884 0.131 -1.844 -1.705 -1.065 -0.469 RESID 67 (G): 4.576 ----- 6.843 0.215 ----- 1.297 RESID 68 (E): -1.762 0.174 3.461 -0.431 2.579 -1.088 RESID 69 (V): 5.000 0.279 2.338 -0.041 0.517 1.534 RESID 70 (D): 4.650 0.046 1.635 0.125 -3.166 0.386 RESID 71 (F): -4.459 -0.650 -0.046 1.682 0.008 -0.253 RESID 72 (Q): -0.042 0.015 -3.205 -0.032 -0.475 -0.515 RESID 73 (E): -0.184 0.074 -3.978 -1.289 0.322 0.718 RESID 74 (Y): -0.068 -0.064 -0.721 -2.417 -1.420 -0.156 RESID 75 (V): 4.528 -0.547 -0.908 -0.383 0.569 -0.105 RESID 76 (V): -1.128 -0.179 -3.724 0.154 0.084 -0.059 RESID 77 (L): -0.251 -0.019 -2.892 -1.264 -0.715 -1.142 RESID 78 (V): 0.720 -0.408 -3.219 1.034 0.041 -0.529 RESID 79 (A): 1.405 -0.229 -4.083 0.247 -0.512 0.691 RESID 80 (A): -0.872 -0.068 -7.875 0.326 -1.011 0.074 RESID 81 (L): -0.595 0.054 -4.699 -0.103 0.550 0.361 RESID 82 (T): 5.531 0.301 0.173 1.653 -0.414 0.293 RESID 83 (V): 1.241 -0.039 -2.259 1.595 0.520 0.673 RESID 84 (A): -1.114 0.086 -5.600 0.078 -0.307 -0.430 RESID 85 (C): 0.301 0.179 ----- -8.049 11.709 0.245 RESID 86 (N): ----- -0.153 ----- -0.982 2.708 ----- RESID 87 (N): 0.861 -0.345 ----- -1.320 -1.401 -0.104 RESID 88 (F): -2.106 0.181 -0.002 -2.431 -0.025 -0.674 RESID 89 (F): -1.299 0.230 ----- -2.500 0.519 0.170 RESID 90 (W): 3.003 0.192 -3.398 -1.464 0.006 0.367 RESID 91 (E): 4.941 -0.008 ----- 0.447 0.446 0.285 RESID 92 (N): ----- 0.131 1.207 0.862 -0.169 ----- DATA CS_STAT_INFO N RMS: 2.499 ppm Count: 84 Average Difference: -0.047 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 96 Average Difference: -0.022 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 3.165 ppm Count: 78 Average Difference: 1.387 +/- 2.864 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 91 Average Difference: 0.517 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 86 Average Difference: 0.021 +/- 1.798 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 84 Average Difference: -0.128 +/- 0.662 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 115.972 2.262 RESID 2 (S): HA 4.750 4.750 4.507 0.243 RESID 2 (S): C 178.105 178.105 175.901 2.204 RESID 2 (S): CA 57.133 57.133 58.055 -0.922 RESID 2 (S): CB 64.624 64.624 64.854 -0.230 RESID 2 (S): H 9.007 9.007 8.254 0.753 RESID 3 (E): N 123.466 123.466 122.287 1.179 RESID 3 (E): HA 4.139 4.139 4.081 0.058 RESID 3 (E): C 173.854 173.854 179.010 -5.156 RESID 3 (E): CA 60.110 60.110 59.083 1.027 RESID 3 (E): CB 28.900 28.900 29.628 -0.728 RESID 3 (E): H 9.436 9.436 8.854 0.582 RESID 4 (L): N 119.878 119.878 118.724 1.154 RESID 4 (L): HA 4.086 4.086 4.021 0.065 RESID 4 (L): CA 57.909 57.909 57.508 0.401 RESID 4 (L): CB 41.405 41.405 41.220 0.185 RESID 4 (L): H 8.891 8.891 8.150 0.741 RESID 5 (E): HA 4.011 4.011 4.120 -0.109 RESID 5 (E): C 173.709 173.709 179.016 -5.307 RESID 5 (E): CA 59.596 59.596 59.227 0.369 RESID 5 (E): CB 29.055 29.055 29.013 0.042 RESID 6 (T): N 116.614 116.614 116.772 -0.158 RESID 6 (T): HA 4.019 4.019 4.086 -0.067 RESID 6 (T): C 176.965 176.965 176.126 0.839 RESID 6 (T): CA 66.175 66.175 66.288 -0.113 RESID 6 (T): CB 68.280 68.280 68.273 0.007 RESID 6 (T): H 8.316 8.316 7.561 0.755 RESID 7 (A): N 126.118 126.118 124.858 1.260 RESID 7 (A): HA 4.136 4.136 4.129 0.007 RESID 7 (A): C 173.544 173.544 179.340 -5.796 RESID 7 (A): CA 54.838 54.838 54.968 -0.130 RESID 7 (A): CB 17.450 17.450 18.253 -0.803 RESID 7 (A): H 8.167 8.167 7.564 0.603 RESID 8 (M): N 117.610 117.610 116.941 0.669 RESID 8 (M): HA 4.174 4.174 4.047 0.127 RESID 8 (M): C 175.513 175.513 178.749 -3.236 RESID 8 (M): CA 61.988 61.988 59.422 2.566 RESID 8 (M): CB 26.277 26.277 32.580 -6.303 RESID 8 (M): H 8.286 8.286 7.557 0.729 RESID 9 (E): N 117.751 117.751 118.898 -1.147 RESID 9 (E): HA 3.920 3.920 4.022 -0.102 RESID 9 (E): C 174.479 174.479 179.119 -4.640 RESID 9 (E): CA 59.419 59.419 59.476 -0.057 RESID 9 (E): CB 29.014 29.014 29.619 -0.605 RESID 9 (E): H 8.055 8.055 7.820 0.235 RESID 10 (T): N 117.936 117.936 115.471 2.465 RESID 10 (T): HA 4.083 4.083 4.092 -0.009 RESID 10 (T): C 177.781 177.781 176.553 1.228 RESID 10 (T): CA 66.869 66.869 65.853 1.016 RESID 10 (T): CB 67.663 67.663 68.335 -0.672 RESID 10 (T): H 8.398 8.398 8.338 0.060 RESID 11 (L): N 119.632 119.632 121.734 -2.102 RESID 11 (L): HA 3.956 3.956 4.273 -0.317 RESID 11 (L): CA 58.868 58.868 58.056 0.812 RESID 11 (L): CB 41.597 41.597 40.807 0.790 RESID 11 (L): H 8.134 8.134 7.396 0.738 RESID 12 (I): N 119.532 119.532 120.198 -0.666 RESID 12 (I): HA 3.968 3.968 2.620 1.348 RESID 12 (I): C 175.378 175.378 177.912 -2.534 RESID 12 (I): CA 65.372 65.372 65.390 -0.018 RESID 12 (I): CB 38.932 38.932 37.281 1.651 RESID 12 (I): H 7.751 7.751 7.666 0.085 RESID 13 (N): N 121.617 121.617 118.356 3.261 RESID 13 (N): HA 4.527 4.527 4.484 0.043 RESID 13 (N): C 174.457 174.457 177.940 -3.483 RESID 13 (N): CA 56.060 56.060 56.304 -0.244 RESID 13 (N): CB 37.657 37.657 38.373 -0.716 RESID 13 (N): H 9.012 9.012 8.393 0.619 RESID 14 (V): N 120.538 120.538 118.338 2.200 RESID 14 (V): HA 3.815 3.815 3.728 0.087 RESID 14 (V): C 176.194 176.194 178.062 -1.868 RESID 14 (V): CA 66.080 66.080 65.887 0.193 RESID 14 (V): CB 31.571 31.571 30.706 0.865 RESID 14 (V): H 8.951 8.951 8.190 0.761 RESID 15 (F): N 117.397 117.397 121.400 -4.003 RESID 15 (F): HA 3.469 3.469 4.216 -0.747 RESID 15 (F): C 176.028 176.028 177.697 -1.669 RESID 15 (F): CA 62.163 62.163 62.397 -0.234 RESID 15 (F): CB 38.935 38.935 38.628 0.307 RESID 15 (F): H 6.953 6.953 8.553 -1.600 RESID 16 (H): N 115.032 115.032 118.975 -3.943 RESID 16 (H): HA 4.836 4.836 4.260 0.576 RESID 16 (H): C 176.028 176.028 177.825 -1.797 RESID 16 (H): CA 58.017 58.017 58.507 -0.490 RESID 16 (H): CB 28.281 28.281 28.975 -0.694 RESID 16 (H): H 7.736 7.736 8.211 -0.475 RESID 17 (A): N 123.252 123.252 121.933 1.319 RESID 17 (A): HA 4.048 4.048 3.941 0.107 RESID 17 (A): C 174.507 174.507 179.765 -5.258 RESID 17 (A): CA 53.695 53.695 54.966 -1.271 RESID 17 (A): CB 17.354 17.354 18.022 -0.668 RESID 17 (A): H 8.070 8.070 8.050 0.020 RESID 18 (H): N 113.812 113.812 117.210 -3.398 RESID 18 (H): HA 4.390 4.390 4.246 0.144 RESID 18 (H): C 177.747 177.747 178.011 -0.264 RESID 18 (H): CA 56.935 56.935 58.561 -1.626 RESID 18 (H): CB 32.140 32.140 29.296 2.844 RESID 18 (H): H 7.043 7.043 8.290 -1.247 RESID 19 (S): N 113.634 113.634 114.610 -0.976 RESID 19 (S): HA 3.673 3.673 4.113 -0.440 RESID 19 (S): C 176.511 176.511 176.543 -0.032 RESID 19 (S): CA 60.926 60.926 60.734 0.191 RESID 19 (S): CB 60.919 60.919 63.124 -2.205 RESID 19 (S): H 8.489 8.489 8.309 0.180 RESID 20 (G): N 111.572 111.572 108.820 2.752 RESID 20 (G): C 179.798 179.798 175.916 3.882 RESID 20 (G): CA 45.092 45.092 46.219 -1.127 RESID 20 (G): H 7.734 7.734 8.149 -0.415 RESID 21 (K): N 122.204 122.204 121.754 0.450 RESID 21 (K): HA 3.924 3.924 4.115 -0.191 RESID 21 (K): C 176.162 176.162 177.531 -1.369 RESID 21 (K): CA 59.096 59.096 58.742 0.354 RESID 21 (K): CB 31.900 31.900 32.687 -0.787 RESID 21 (K): H 7.196 7.196 7.603 -0.407 RESID 22 (E): N 115.840 115.840 116.936 -1.096 RESID 22 (E): HA 4.667 4.667 4.459 0.208 RESID 22 (E): C 176.511 176.511 176.700 -0.189 RESID 22 (E): CA 53.781 53.781 55.050 -1.269 RESID 22 (E): CB 32.641 32.641 28.718 3.923 RESID 22 (E): H 9.363 9.363 7.562 1.801 RESID 23 (G): N 111.558 111.558 109.973 1.585 RESID 23 (G): CA 45.500 45.500 45.166 0.334 RESID 23 (G): H 7.710 7.710 7.855 -0.145 RESID 24 (D): HA 4.408 4.408 4.347 0.061 RESID 24 (D): C 173.495 173.495 176.646 -3.151 RESID 24 (D): CA 54.717 54.717 55.177 -0.460 RESID 24 (D): CB 42.060 42.060 39.425 2.635 RESID 25 (K): HA 4.287 4.287 3.897 0.390 RESID 25 (K): CA 57.529 57.529 59.103 -1.574 RESID 25 (K): CB 30.909 30.909 32.505 -1.596 RESID 26 (Y): N 119.467 119.467 114.247 5.220 RESID 26 (Y): HA 4.711 4.711 4.406 0.305 RESID 26 (Y): C 179.682 179.682 175.838 3.844 RESID 26 (Y): CA 55.824 55.824 59.602 -3.778 RESID 26 (Y): CB 37.671 37.671 38.508 -0.837 RESID 26 (Y): H 9.377 9.377 8.359 1.018 RESID 27 (K): N 114.770 114.770 118.672 -3.902 RESID 27 (K): HA 5.122 5.122 4.578 0.544 RESID 27 (K): C 178.721 178.721 174.521 4.200 RESID 27 (K): CA 54.727 54.727 54.899 -0.172 RESID 27 (K): CB 38.489 38.489 35.367 3.122 RESID 27 (K): H 7.100 7.100 7.497 -0.397 RESID 28 (L): N 125.858 125.858 125.911 -0.053 RESID 28 (L): HA 5.183 5.183 4.949 0.234 RESID 28 (L): C 177.490 177.490 175.399 2.091 RESID 28 (L): CA 52.333 52.333 53.372 -1.039 RESID 28 (L): CB 42.586 42.586 45.372 -2.786 RESID 28 (L): H 9.750 9.750 8.269 1.481 RESID 29 (S): N 120.926 120.926 120.430 0.496 RESID 29 (S): HA 4.560 4.560 4.777 -0.217 RESID 29 (S): C 178.943 178.943 174.889 4.054 RESID 29 (S): CA 55.907 55.907 57.339 -1.432 RESID 29 (S): CB 65.035 65.035 65.503 -0.468 RESID 29 (S): H 9.907 9.907 8.210 1.697 RESID 30 (K): N 120.263 120.263 125.008 -4.745 RESID 30 (K): HA 3.851 3.851 3.946 -0.094 RESID 30 (K): C 175.519 175.519 178.425 -2.906 RESID 30 (K): CA 60.660 60.660 60.788 -0.128 RESID 30 (K): CB 31.738 31.738 32.135 -0.397 RESID 30 (K): H 8.838 8.838 9.072 -0.234 RESID 31 (K): N 118.292 118.292 117.286 1.006 RESID 31 (K): HA 3.922 3.922 4.045 -0.123 RESID 31 (K): C 174.664 174.664 179.171 -4.507 RESID 31 (K): CA 59.298 59.298 59.619 -0.321 RESID 31 (K): CB 32.665 32.665 31.988 0.677 RESID 31 (K): H 7.903 7.903 8.412 -0.509 RESID 32 (E): N 119.243 119.243 118.492 0.751 RESID 32 (E): HA 3.907 3.907 4.002 -0.095 RESID 32 (E): C 174.836 174.836 178.655 -3.819 RESID 32 (E): CA 58.316 58.316 59.113 -0.797 RESID 32 (E): CB 30.877 30.877 29.408 1.469 RESID 32 (E): H 7.499 7.499 7.459 0.040 RESID 33 (L): N 119.432 119.432 119.021 0.411 RESID 33 (L): HA 3.918 3.918 4.063 -0.145 RESID 33 (L): C 175.740 175.740 178.044 -2.304 RESID 33 (L): CA 57.269 57.269 56.983 0.286 RESID 33 (L): CB 40.981 40.981 40.818 0.163 RESID 33 (L): H 9.062 9.062 8.314 0.748 RESID 34 (K): N 119.090 119.090 120.549 -1.459 RESID 34 (K): HA 3.654 3.654 3.880 -0.226 RESID 34 (K): C 175.916 175.916 178.261 -2.345 RESID 34 (K): CA 60.284 60.284 60.381 -0.097 RESID 34 (K): CB 31.400 31.400 32.162 -0.762 RESID 34 (K): H 8.236 8.236 8.158 0.078 RESID 35 (E): N 117.482 117.482 118.553 -1.071 RESID 35 (E): HA 3.997 3.997 3.998 -0.001 RESID 35 (E): C 174.549 174.549 178.801 -4.252 RESID 35 (E): CA 59.229 59.229 59.290 -0.061 RESID 35 (E): CB 28.833 28.833 29.157 -0.324 RESID 35 (E): H 7.734 7.734 7.884 -0.150 RESID 36 (L): N 124.601 124.601 120.236 4.365 RESID 36 (L): HA 2.688 2.688 3.937 -1.249 RESID 36 (L): C 174.780 174.780 179.133 -4.353 RESID 36 (L): CA 59.327 59.327 57.778 1.549 RESID 36 (L): CB 41.635 41.635 41.135 0.500 RESID 36 (L): H 8.308 8.308 7.510 0.798 RESID 37 (L): N 118.901 118.901 118.867 0.034 RESID 37 (L): HA 3.733 3.733 4.035 -0.302 RESID 37 (L): C 174.771 174.771 179.569 -4.798 RESID 37 (L): CA 57.913 57.913 57.944 -0.031 RESID 37 (L): CB 41.286 41.286 41.304 -0.018 RESID 37 (L): H 8.663 8.663 8.349 0.314 RESID 38 (Q): N 114.582 114.582 118.640 -4.058 RESID 38 (Q): HA 3.957 3.957 4.051 -0.094 RESID 38 (Q): C 175.747 175.747 177.806 -2.059 RESID 38 (Q): CA 58.171 58.171 58.959 -0.788 RESID 38 (Q): CB 28.629 28.629 28.867 -0.238 RESID 38 (Q): H 8.507 8.507 8.291 0.216 RESID 39 (T): N 110.227 110.227 113.809 -3.582 RESID 39 (T): HA 4.252 4.252 3.957 0.295 RESID 39 (T): C 176.966 176.966 176.108 0.858 RESID 39 (T): CA 64.485 64.485 65.476 -0.991 RESID 39 (T): CB 69.254 69.254 68.945 0.308 RESID 39 (T): H 7.845 7.845 7.944 -0.099 RESID 40 (E): N 117.400 117.400 119.535 -2.135 RESID 40 (E): HA 4.150 4.150 4.194 -0.044 RESID 40 (E): C 177.343 177.343 177.069 0.274 RESID 40 (E): CA 56.569 56.569 58.308 -1.739 RESID 40 (E): CB 29.581 29.581 30.377 -0.796 RESID 40 (E): H 8.460 8.460 8.010 0.450 RESID 41 (L): HA 5.027 5.027 4.662 0.365 RESID 41 (L): C 176.458 176.458 178.071 -1.613 RESID 41 (L): CA 52.435 52.435 53.688 -1.253 RESID 41 (L): CB 43.307 43.307 42.794 0.513 RESID 42 (S): N 116.528 116.528 119.492 -2.964 RESID 42 (S): HA 4.062 4.062 4.424 -0.362 RESID 42 (S): CA 61.213 61.213 61.557 -0.344 RESID 42 (S): CB 62.378 62.378 62.965 -0.587 RESID 42 (S): H 8.246 8.246 9.066 -0.820 RESID 43 (G): N 111.367 111.367 109.019 2.348 RESID 43 (G): C 177.750 177.750 175.816 1.934 RESID 43 (G): CA 45.738 45.738 46.285 -0.547 RESID 43 (G): H 8.850 8.850 8.590 0.260 RESID 44 (F): N 122.213 122.213 121.343 0.870 RESID 44 (F): HA 4.363 4.363 4.090 0.273 RESID 44 (F): C 176.428 176.428 177.157 -0.729 RESID 44 (F): CA 59.513 59.513 59.871 -0.358 RESID 44 (F): CB 39.332 39.332 38.083 1.249 RESID 44 (F): H 7.936 7.936 8.030 -0.094 RESID 45 (L): N 119.395 119.395 120.164 -0.769 RESID 45 (L): HA 4.031 4.031 3.467 0.564 RESID 45 (L): C 177.212 177.212 179.068 -1.856 RESID 45 (L): CA 57.368 57.368 57.156 0.212 RESID 45 (L): CB 40.041 40.041 40.496 -0.455 RESID 45 (L): H 8.133 8.133 6.404 1.729 RESID 46 (D): N 117.384 117.384 118.770 -1.386 RESID 46 (D): HA 4.382 4.382 4.273 0.109 RESID 46 (D): C 176.684 176.684 178.103 -1.419 RESID 46 (D): CA 55.312 55.312 56.726 -1.414 RESID 46 (D): CB 40.540 40.540 39.869 0.671 RESID 46 (D): H 8.139 8.139 8.158 -0.019 RESID 47 (A): N 121.052 121.052 122.399 -1.347 RESID 47 (A): HA 4.164 4.164 3.989 0.175 RESID 47 (A): CA 52.545 52.545 54.703 -2.159 RESID 47 (A): CB 18.349 18.349 18.472 -0.123 RESID 47 (A): H 7.637 7.637 7.752 -0.115 RESID 48 (Q): N 116.271 116.271 116.200 0.071 RESID 48 (Q): HA 4.140 4.140 4.030 0.110 RESID 48 (Q): CA 54.979 54.979 57.654 -2.675 RESID 48 (Q): CB 28.071 28.071 28.907 -0.836 RESID 48 (Q): H 7.661 7.661 7.578 0.083 RESID 49 (K): HA 4.129 4.129 4.237 -0.108 RESID 49 (K): C 177.345 177.345 175.185 2.160 RESID 49 (K): CA 56.247 56.247 56.436 -0.189 RESID 49 (K): CB 31.780 31.780 33.042 -1.262 RESID 50 (D): N 118.526 118.526 122.594 -4.068 RESID 50 (D): HA 4.657 4.657 4.373 0.284 RESID 50 (D): C 177.422 177.422 177.110 0.312 RESID 50 (D): CA 53.834 53.834 55.280 -1.446 RESID 50 (D): CB 41.689 41.689 39.711 1.978 RESID 50 (D): H 7.975 7.975 8.884 -0.909 RESID 51 (V): N 120.868 120.868 118.527 2.341 RESID 51 (V): HA 3.980 3.980 3.777 0.203 RESID 51 (V): C 177.212 177.212 176.831 0.381 RESID 51 (V): CA 63.349 63.349 65.541 -2.192 RESID 51 (V): CB 31.736 31.736 31.876 -0.140 RESID 51 (V): H 8.225 8.225 8.332 -0.107 RESID 52 (D): N 121.054 121.054 120.444 0.610 RESID 52 (D): HA 4.778 4.778 4.289 0.489 RESID 52 (D): C 176.912 176.912 177.877 -0.965 RESID 52 (D): CA 53.389 53.389 57.345 -3.956 RESID 52 (D): CB 40.072 40.072 39.947 0.125 RESID 52 (D): H 8.403 8.403 8.390 0.013 RESID 53 (A): N 123.449 123.449 122.197 1.252 RESID 53 (A): HA 3.937 3.937 4.069 -0.132 RESID 53 (A): C 174.124 174.124 179.435 -5.311 RESID 53 (A): CA 54.963 54.963 54.840 0.123 RESID 53 (A): CB 18.873 18.873 18.346 0.527 RESID 53 (A): H 7.757 7.757 7.945 -0.188 RESID 54 (V): N 116.105 116.105 118.809 -2.704 RESID 54 (V): HA 3.458 3.458 3.559 -0.101 RESID 54 (V): C 176.953 176.953 177.744 -0.791 RESID 54 (V): CA 65.895 65.895 67.148 -1.253 RESID 54 (V): CB 30.580 30.580 31.285 -0.705 RESID 54 (V): H 8.281 8.281 8.064 0.217 RESID 55 (D): N 120.466 120.466 120.044 0.422 RESID 55 (D): HA 4.165 4.165 4.357 -0.192 RESID 55 (D): C 174.997 174.997 178.874 -3.877 RESID 55 (D): CA 57.200 57.200 57.454 -0.254 RESID 55 (D): CB 40.520 40.520 40.053 0.467 RESID 55 (D): H 7.667 7.667 8.241 -0.574 RESID 56 (K): N 119.065 119.065 119.872 -0.807 RESID 56 (K): HA 3.979 3.979 4.053 -0.074 RESID 56 (K): C 174.602 174.602 179.286 -4.684 RESID 56 (K): CA 58.545 58.545 59.237 -0.692 RESID 56 (K): CB 31.600 31.600 32.485 -0.885 RESID 56 (K): H 7.628 7.628 7.286 0.342 RESID 57 (V): N 119.756 119.756 119.586 0.170 RESID 57 (V): HA 3.727 3.727 3.735 -0.008 RESID 57 (V): C 175.782 175.782 178.336 -2.554 RESID 57 (V): CA 65.599 65.599 66.227 -0.628 RESID 57 (V): CB 31.247 31.247 31.727 -0.480 RESID 57 (V): H 7.920 7.920 8.160 -0.240 RESID 58 (M): N 118.541 118.541 119.330 -0.789 RESID 58 (M): HA 3.936 3.936 4.199 -0.263 RESID 58 (M): C 176.330 176.330 177.455 -1.125 RESID 58 (M): CA 58.620 58.620 57.898 0.722 RESID 58 (M): CB 32.002 32.002 32.044 -0.042 RESID 58 (M): H 8.426 8.426 8.497 -0.071 RESID 59 (K): N 116.084 116.084 118.203 -2.119 RESID 59 (K): HA 3.936 3.936 3.963 -0.027 RESID 59 (K): C 176.918 176.918 178.068 -1.150 RESID 59 (K): CA 58.674 58.674 59.486 -0.812 RESID 59 (K): CB 32.602 32.602 31.916 0.686 RESID 59 (K): H 7.623 7.623 7.653 -0.030 RESID 60 (E): N 117.227 117.227 117.070 0.157 RESID 60 (E): HA 4.055 4.055 4.120 -0.065 RESID 60 (E): C 175.146 175.146 178.276 -3.130 RESID 60 (E): CA 58.031 58.031 57.948 0.083 RESID 60 (E): CB 29.315 29.315 29.538 -0.223 RESID 60 (E): H 7.592 7.592 7.678 -0.086 RESID 61 (L): N 116.051 116.051 117.697 -1.646 RESID 61 (L): HA 4.363 4.363 4.156 0.207 RESID 61 (L): CA 54.859 54.859 56.529 -1.670 RESID 61 (L): CB 43.577 43.577 42.218 1.359 RESID 61 (L): H 8.045 8.045 7.214 0.831 RESID 62 (D): N 116.891 116.891 117.550 -0.659 RESID 62 (D): HA 4.700 4.700 4.825 -0.125 RESID 62 (D): C 176.806 176.806 176.434 0.372 RESID 62 (D): CA 53.116 53.116 53.549 -0.433 RESID 62 (D): CB 38.651 38.651 40.334 -1.683 RESID 62 (D): H 8.008 8.008 8.075 -0.067 RESID 63 (E): N 129.185 129.185 126.937 2.248 RESID 63 (E): HA 4.054 4.054 4.144 -0.090 RESID 63 (E): C 175.826 175.826 177.555 -1.729 RESID 63 (E): CA 58.318 58.318 58.642 -0.324 RESID 63 (E): CB 30.218 30.218 29.967 0.251 RESID 63 (E): H 8.347 8.347 8.266 0.081 RESID 64 (N): N 112.618 112.618 114.899 -2.281 RESID 64 (N): HA 4.748 4.748 4.731 0.017 RESID 64 (N): C 176.855 176.855 176.059 0.796 RESID 64 (N): CA 51.626 51.626 52.500 -0.874 RESID 64 (N): CB 36.873 36.873 38.298 -1.425 RESID 64 (N): H 7.978 7.978 8.044 -0.067 RESID 65 (G): N 109.111 109.111 108.556 0.555 RESID 65 (G): C 178.426 178.426 175.021 3.405 RESID 65 (G): CA 47.039 47.039 46.144 0.895 RESID 65 (G): H 7.543 7.543 7.800 -0.257 RESID 66 (D): N 119.205 119.205 119.903 -0.698 RESID 66 (D): HA 4.541 4.541 4.396 0.145 RESID 66 (D): C 176.015 176.015 177.877 -1.862 RESID 66 (D): CA 52.839 52.839 54.541 -1.702 RESID 66 (D): CB 39.876 39.876 41.063 -1.187 RESID 66 (D): H 8.113 8.113 8.568 -0.455 RESID 67 (G): N 113.254 113.254 108.353 4.901 RESID 67 (G): C 180.780 180.780 173.545 7.235 RESID 67 (G): CA 45.213 45.213 44.985 0.228 RESID 67 (G): H 10.267 10.267 9.138 1.129 RESID 68 (E): N 116.975 116.975 119.409 -2.434 RESID 68 (E): HA 4.810 4.810 4.707 0.103 RESID 68 (E): C 178.130 178.130 174.699 3.431 RESID 68 (E): CA 54.130 54.130 54.698 -0.568 RESID 68 (E): CB 35.752 35.752 33.681 2.071 RESID 68 (E): H 7.714 7.714 8.677 -0.963 RESID 69 (V): N 125.146 125.146 120.845 4.301 RESID 69 (V): HA 5.249 5.249 4.809 0.440 RESID 69 (V): C 177.413 177.413 174.716 2.697 RESID 69 (V): CA 60.702 60.702 61.358 -0.656 RESID 69 (V): CB 33.487 33.487 33.578 -0.091 RESID 69 (V): H 9.389 9.389 7.934 1.455 RESID 70 (D): N 129.202 129.202 124.264 4.938 RESID 70 (D): HA 5.169 5.169 5.062 0.107 RESID 70 (D): C 178.332 178.332 176.935 1.397 RESID 70 (D): CA 52.145 52.145 51.423 0.722 RESID 70 (D): CB 41.097 41.097 44.514 -3.417 RESID 70 (D): H 9.109 9.109 8.669 0.440 RESID 71 (F): N 118.298 118.298 124.764 -6.466 RESID 71 (F): HA 2.927 2.927 4.240 -1.313 RESID 71 (F): C 176.763 176.763 177.194 -0.431 RESID 71 (F): CA 63.051 63.051 62.323 0.728 RESID 71 (F): CB 38.989 38.989 39.349 -0.360 RESID 71 (F): H 8.938 8.938 8.830 0.108 RESID 72 (Q): N 116.762 116.762 118.004 -1.242 RESID 72 (Q): HA 3.694 3.694 3.814 -0.120 RESID 72 (Q): C 175.208 175.208 178.184 -2.976 RESID 72 (Q): CA 59.219 59.219 59.895 -0.676 RESID 72 (Q): CB 27.806 27.806 28.057 -0.251 RESID 72 (Q): H 7.997 7.997 9.096 -1.099 RESID 73 (E): N 120.146 120.146 119.786 0.360 RESID 73 (E): HA 4.096 4.096 3.969 0.127 RESID 73 (E): C 174.746 174.746 178.763 -4.017 RESID 73 (E): CA 58.104 58.104 59.353 -1.249 RESID 73 (E): CB 29.846 29.846 29.543 0.303 RESID 73 (E): H 8.289 8.289 7.615 0.674 RESID 74 (Y): N 121.506 121.506 121.470 0.036 RESID 74 (Y): HA 4.113 4.113 4.017 0.096 RESID 74 (Y): C 176.925 176.925 177.197 -0.272 RESID 74 (Y): CA 59.101 59.101 61.165 -2.064 RESID 74 (Y): CB 37.372 37.372 38.209 -0.837 RESID 74 (Y): H 8.324 8.324 8.429 -0.105 RESID 75 (V): N 120.725 120.725 118.722 2.003 RESID 75 (V): HA 2.873 2.873 2.927 -0.054 RESID 75 (V): C 176.738 176.738 177.528 -0.790 RESID 75 (V): CA 65.880 65.880 66.898 -1.018 RESID 75 (V): CB 31.000 31.000 31.222 -0.222 RESID 75 (V): H 8.074 8.074 8.005 0.069 RESID 76 (V): N 120.118 120.118 119.405 0.713 RESID 76 (V): HA 3.420 3.420 3.447 -0.027 RESID 76 (V): C 174.620 174.620 177.851 -3.231 RESID 76 (V): CA 66.409 66.409 66.384 0.025 RESID 76 (V): CB 30.776 30.776 31.600 -0.824 RESID 76 (V): H 7.119 7.119 7.196 -0.077 RESID 77 (L): N 120.709 120.709 120.469 0.240 RESID 77 (L): HA 4.030 4.030 3.965 0.065 RESID 77 (L): C 175.943 175.943 178.340 -2.397 RESID 77 (L): CA 56.940 56.940 58.155 -1.215 RESID 77 (L): CB 41.108 41.108 41.905 -0.797 RESID 77 (L): H 6.865 6.865 7.761 -0.896 RESID 78 (V): N 116.930 116.930 115.156 1.774 RESID 78 (V): HA 3.140 3.140 3.489 -0.349 RESID 78 (V): C 174.150 174.150 177.418 -3.268 RESID 78 (V): CA 66.378 66.378 65.709 0.669 RESID 78 (V): CB 30.229 30.229 30.612 -0.383 RESID 78 (V): H 7.539 7.539 7.926 -0.387 RESID 79 (A): N 124.551 124.551 122.507 2.044 RESID 79 (A): HA 3.692 3.692 3.860 -0.168 RESID 79 (A): C 175.111 175.111 179.093 -3.982 RESID 79 (A): CA 55.492 55.492 55.126 0.366 RESID 79 (A): CB 17.463 17.463 17.893 -0.430 RESID 79 (A): H 8.918 8.918 8.177 0.741 RESID 80 (A): N 120.223 120.223 121.070 -0.847 RESID 80 (A): HA 4.065 4.065 4.091 -0.026 RESID 80 (A): C 171.473 171.473 179.585 -8.112 RESID 80 (A): CA 54.926 54.926 54.640 0.286 RESID 80 (A): CB 17.426 17.426 18.364 -0.938 RESID 80 (A): H 7.760 7.760 7.440 0.320 RESID 81 (L): N 119.090 119.090 118.911 0.179 RESID 81 (L): HA 4.088 4.088 3.899 0.189 RESID 81 (L): C 174.008 174.008 179.258 -5.250 RESID 81 (L): CA 57.657 57.657 57.688 -0.031 RESID 81 (L): CB 42.231 42.231 41.489 0.742 RESID 81 (L): H 8.542 8.542 8.311 0.231 RESID 82 (T): N 119.585 119.585 114.235 5.350 RESID 82 (T): HA 4.332 4.332 4.051 0.281 RESID 82 (T): C 176.758 176.758 176.609 0.149 RESID 82 (T): CA 67.286 67.286 65.984 1.302 RESID 82 (T): CB 68.127 68.127 68.526 -0.399 RESID 82 (T): H 8.421 8.421 8.152 0.269 RESID 83 (V): N 121.934 121.934 120.637 1.297 RESID 83 (V): HA 3.715 3.715 3.750 -0.035 RESID 83 (V): C 175.556 175.556 177.730 -2.174 RESID 83 (V): CA 66.903 66.903 65.594 1.309 RESID 83 (V): CB 31.546 31.546 31.145 0.401 RESID 83 (V): H 8.077 8.077 7.409 0.668 RESID 84 (A): N 121.367 121.367 122.520 -1.153 RESID 84 (A): HA 4.201 4.201 4.095 0.106 RESID 84 (A): C 173.936 173.936 179.712 -5.776 RESID 84 (A): CA 55.280 55.280 55.259 0.021 RESID 84 (A): CB 17.607 17.607 17.970 -0.363 RESID 84 (A): H 7.835 7.835 8.365 -0.530 RESID 85 (C): N 116.731 116.731 116.543 0.188 RESID 85 (C): HA 4.237 4.237 4.131 0.106 RESID 85 (C): CA 56.651 56.651 63.102 -6.451 RESID 85 (C): CB 38.970 38.970 26.158 12.812 RESID 85 (C): H 8.244 8.244 8.190 0.054 RESID 86 (N): HA 4.383 4.383 4.745 -0.362 RESID 86 (N): CA 54.979 54.979 56.264 -1.286 RESID 86 (N): CB 40.491 40.491 37.794 2.697 RESID 87 (N): N 120.372 120.372 119.596 0.776 RESID 87 (N): HA 4.397 4.397 4.604 -0.207 RESID 87 (N): CA 54.969 54.969 55.701 -0.732 RESID 87 (N): CB 37.388 37.388 38.423 -1.035 RESID 87 (N): H 7.539 7.539 7.744 -0.205 RESID 88 (F): N 118.684 118.684 121.014 -2.330 RESID 88 (F): HA 4.372 4.372 4.190 0.182 RESID 88 (F): C 177.050 177.050 177.177 -0.127 RESID 88 (F): CA 59.373 59.373 62.083 -2.710 RESID 88 (F): CB 39.019 39.019 38.756 0.263 RESID 88 (F): H 7.862 7.862 8.463 -0.601 RESID 89 (F): N 118.515 118.515 117.173 1.342 RESID 89 (F): HA 4.288 4.288 4.146 0.142 RESID 89 (F): CA 59.258 59.258 61.461 -2.203 RESID 89 (F): CB 39.232 39.232 38.552 0.680 RESID 89 (F): H 7.898 7.898 7.779 0.119 RESID 90 (W): N 118.964 118.964 121.158 -2.194 RESID 90 (W): HA 4.485 4.485 4.350 0.135 RESID 90 (W): C 174.481 174.481 178.054 -3.573 RESID 90 (W): CA 57.371 57.371 61.169 -3.798 RESID 90 (W): CB 29.276 29.276 29.651 -0.375 RESID 90 (W): H 7.773 7.773 7.981 -0.208 RESID 91 (E): N 120.150 120.150 116.834 3.316 RESID 91 (E): HA 4.057 4.057 4.079 -0.022 RESID 91 (E): CA 57.977 57.977 58.415 -0.438 RESID 91 (E): CB 30.094 30.094 29.935 0.159 RESID 91 (E): H 7.812 7.812 8.141 -0.329 RESID 92 (N): HA 4.668 4.668 4.661 0.007 RESID 92 (N): C 175.577 175.577 174.058 1.519 RESID 92 (N): CA 52.806 52.806 52.565 0.241 RESID 92 (N): CB 38.795 38.795 39.146 -0.351 N HA C CA CB H RESID 3 (E): 1.179 0.058 -5.156 1.027 -0.728 0.582 RESID 4 (L): 1.154 0.065 ----- 0.401 0.185 0.741 RESID 5 (E): ----- -0.109 -5.307 0.369 0.042 ----- RESID 6 (T): -0.158 -0.067 0.839 -0.113 0.007 0.755 RESID 7 (A): 1.260 0.007 -5.796 -0.130 -0.803 0.603 RESID 8 (M): 0.669 0.127 -3.236 2.566 -6.303 0.729 RESID 9 (E): -1.147 -0.102 -4.640 -0.057 -0.605 0.235 RESID 10 (T): 2.465 -0.009 1.228 1.016 -0.672 0.060 RESID 11 (L): -2.102 -0.317 ----- 0.812 0.790 0.738 RESID 12 (I): -0.666 1.348 -2.534 -0.018 1.651 0.085 RESID 13 (N): 3.261 0.043 -3.483 -0.244 -0.716 0.619 RESID 14 (V): 2.200 0.087 -1.868 0.193 0.865 0.761 RESID 15 (F): -4.003 -0.747 -1.669 -0.234 0.307 -1.600 RESID 16 (H): -3.943 0.576 -1.797 -0.490 -0.694 -0.475 RESID 17 (A): 1.319 0.107 -5.258 -1.271 -0.668 0.020 RESID 18 (H): -3.398 0.144 -0.264 -1.626 2.844 -1.247 RESID 19 (S): -0.976 -0.440 -0.032 0.191 -2.205 0.180 RESID 20 (G): 2.752 ----- 3.882 -1.127 ----- -0.415 RESID 21 (K): 0.450 -0.191 -1.369 0.354 -0.787 -0.407 RESID 22 (E): -1.096 0.208 -0.189 -1.269 3.923 1.801 RESID 23 (G): 1.585 ----- ----- 0.334 ----- -0.145 RESID 24 (D): ----- 0.061 -3.151 -0.460 2.635 ----- RESID 25 (K): ----- 0.390 ----- -1.574 -1.596 ----- RESID 26 (Y): 5.220 0.305 3.844 -3.778 -0.837 1.018 RESID 27 (K): -3.902 0.544 4.200 -0.172 3.122 -0.397 RESID 28 (L): -0.053 0.234 2.091 -1.039 -2.786 1.481 RESID 29 (S): 0.496 -0.217 4.054 -1.432 -0.468 1.697 RESID 30 (K): -4.745 -0.094 -2.906 -0.128 -0.397 -0.234 RESID 31 (K): 1.006 -0.123 -4.507 -0.321 0.677 -0.509 RESID 32 (E): 0.751 -0.095 -3.819 -0.797 1.469 0.040 RESID 33 (L): 0.411 -0.145 -2.304 0.286 0.163 0.748 RESID 34 (K): -1.459 -0.226 -2.345 -0.097 -0.762 0.078 RESID 35 (E): -1.071 -0.001 -4.252 -0.061 -0.324 -0.150 RESID 36 (L): 4.365 -1.249 -4.353 1.549 0.500 0.798 RESID 37 (L): 0.034 -0.302 -4.798 -0.031 -0.018 0.314 RESID 38 (Q): -4.058 -0.094 -2.059 -0.788 -0.238 0.216 RESID 39 (T): -3.582 0.295 0.858 -0.991 0.308 -0.099 RESID 40 (E): -2.135 -0.044 0.274 -1.739 -0.796 0.450 RESID 41 (L): ----- 0.365 -1.613 -1.253 0.513 ----- RESID 42 (S): -2.964 -0.362 ----- -0.344 -0.587 -0.820 RESID 43 (G): 2.348 ----- 1.934 -0.547 ----- 0.260 RESID 44 (F): 0.870 0.273 -0.729 -0.358 1.249 -0.094 RESID 45 (L): -0.769 0.564 -1.856 0.212 -0.455 1.729 RESID 46 (D): -1.386 0.109 -1.419 -1.414 0.671 -0.019 RESID 47 (A): -1.347 0.175 ----- -2.159 -0.123 -0.115 RESID 48 (Q): 0.071 0.110 ----- -2.675 -0.836 0.083 RESID 49 (K): ----- -0.108 2.160 -0.189 -1.262 ----- RESID 50 (D): -4.068 0.284 0.312 -1.446 1.978 -0.909 RESID 51 (V): 2.341 0.203 0.381 -2.192 -0.140 -0.107 RESID 52 (D): 0.610 0.489 -0.965 -3.956 0.125 0.013 RESID 53 (A): 1.252 -0.132 -5.311 0.123 0.527 -0.188 RESID 54 (V): -2.704 -0.101 -0.791 -1.253 -0.705 0.217 RESID 55 (D): 0.422 -0.192 -3.877 -0.254 0.467 -0.574 RESID 56 (K): -0.807 -0.074 -4.684 -0.692 -0.885 0.342 RESID 57 (V): 0.170 -0.008 -2.554 -0.628 -0.480 -0.240 RESID 58 (M): -0.789 -0.263 -1.125 0.722 -0.042 -0.071 RESID 59 (K): -2.119 -0.027 -1.150 -0.812 0.686 -0.030 RESID 60 (E): 0.157 -0.065 -3.130 0.083 -0.223 -0.086 RESID 61 (L): -1.646 0.207 ----- -1.670 1.359 0.831 RESID 62 (D): -0.659 -0.125 0.372 -0.433 -1.683 -0.067 RESID 63 (E): 2.248 -0.090 -1.729 -0.324 0.251 0.081 RESID 64 (N): -2.281 0.017 0.796 -0.874 -1.425 -0.067 RESID 65 (G): 0.555 ----- 3.405 0.895 ----- -0.257 RESID 66 (D): -0.698 0.145 -1.862 -1.702 -1.187 -0.455 RESID 67 (G): 4.901 ----- 7.235 0.228 ----- 1.129 RESID 68 (E): -2.434 0.103 3.431 -0.568 2.071 -0.963 RESID 69 (V): 4.301 0.440 2.697 -0.656 -0.091 1.455 RESID 70 (D): 4.938 0.107 1.397 0.722 -3.417 0.440 RESID 71 (F): -6.466 -1.313 -0.431 0.728 -0.360 0.108 RESID 72 (Q): -1.242 -0.120 -2.976 -0.676 -0.251 -1.099 RESID 73 (E): 0.360 0.127 -4.017 -1.249 0.303 0.674 RESID 74 (Y): 0.036 0.096 -0.272 -2.064 -0.837 -0.105 RESID 75 (V): 2.003 -0.054 -0.790 -1.018 -0.222 0.069 RESID 76 (V): 0.713 -0.027 -3.231 0.025 -0.824 -0.077 RESID 77 (L): 0.240 0.065 -2.397 -1.215 -0.797 -0.896 RESID 78 (V): 1.774 -0.349 -3.268 0.669 -0.383 -0.387 RESID 79 (A): 2.044 -0.168 -3.982 0.366 -0.430 0.741 RESID 80 (A): -0.847 -0.026 -8.112 0.286 -0.938 0.320 RESID 81 (L): 0.179 0.189 -5.250 -0.031 0.742 0.231 RESID 82 (T): 5.350 0.281 0.149 1.302 -0.399 0.269 RESID 83 (V): 1.297 -0.035 -2.174 1.309 0.401 0.668 RESID 84 (A): -1.153 0.106 -5.776 0.021 -0.363 -0.530 RESID 85 (C): 0.188 0.106 ----- -6.451 12.812 0.054 RESID 86 (N): ----- -0.362 ----- -1.286 2.697 ----- RESID 87 (N): 0.776 -0.207 ----- -0.732 -1.035 -0.205 RESID 88 (F): -2.330 0.182 -0.127 -2.710 0.263 -0.601 RESID 89 (F): 1.342 0.142 ----- -2.203 0.680 0.119 RESID 90 (W): -2.194 0.135 -3.573 -3.798 -0.375 -0.208 RESID 91 (E): 3.316 -0.022 ----- -0.438 0.159 -0.329 RESID 92 (N): ----- 0.007 1.519 0.241 -0.351 ----- DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 84 Average Difference: -0.003 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 96 Average Difference: -0.030 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 3.188 ppm Count: 78 Average Difference: 1.372 +/- 2.896 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 91 Average Difference: 0.595 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.936 ppm Count: 86 Average Difference: -0.043 +/- 1.947 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 84 Average Difference: -0.121 +/- 0.648 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 116.184 2.050 RESID 2 (S): HA 4.750 4.750 4.753 -0.003 RESID 2 (S): C 178.105 178.105 175.334 2.771 RESID 2 (S): CA 57.133 57.133 57.666 -0.533 RESID 2 (S): CB 64.624 64.624 65.809 -1.185 RESID 2 (S): H 9.007 9.007 8.376 0.631 RESID 3 (E): N 123.466 123.466 124.337 -0.871 RESID 3 (E): HA 4.139 4.139 4.045 0.094 RESID 3 (E): C 173.854 173.854 178.603 -4.749 RESID 3 (E): CA 60.110 60.110 58.739 1.371 RESID 3 (E): CB 28.900 28.900 29.817 -0.917 RESID 3 (E): H 9.436 9.436 8.995 0.441 RESID 4 (L): N 119.878 119.878 119.852 0.026 RESID 4 (L): HA 4.086 4.086 4.016 0.070 RESID 4 (L): CA 57.909 57.909 57.398 0.511 RESID 4 (L): CB 41.405 41.405 41.803 -0.398 RESID 4 (L): H 8.891 8.891 8.114 0.777 RESID 5 (E): HA 4.011 4.011 4.088 -0.077 RESID 5 (E): C 173.709 173.709 178.698 -4.989 RESID 5 (E): CA 59.596 59.596 59.460 0.136 RESID 5 (E): CB 29.055 29.055 28.817 0.238 RESID 6 (T): N 116.614 116.614 116.351 0.263 RESID 6 (T): HA 4.019 4.019 4.065 -0.046 RESID 6 (T): C 176.965 176.965 176.096 0.869 RESID 6 (T): CA 66.175 66.175 66.160 0.015 RESID 6 (T): CB 68.280 68.280 68.146 0.134 RESID 6 (T): H 8.316 8.316 7.484 0.832 RESID 7 (A): N 126.118 126.118 124.985 1.133 RESID 7 (A): HA 4.136 4.136 4.143 -0.007 RESID 7 (A): C 173.544 173.544 179.401 -5.857 RESID 7 (A): CA 54.838 54.838 54.937 -0.099 RESID 7 (A): CB 17.450 17.450 18.204 -0.754 RESID 7 (A): H 8.167 8.167 7.432 0.735 RESID 8 (M): N 117.610 117.610 116.766 0.844 RESID 8 (M): HA 4.174 4.174 4.075 0.099 RESID 8 (M): C 175.513 175.513 178.717 -3.204 RESID 8 (M): CA 61.988 61.988 59.503 2.485 RESID 8 (M): CB 26.277 26.277 32.448 -6.171 RESID 8 (M): H 8.286 8.286 7.527 0.759 RESID 9 (E): N 117.751 117.751 118.197 -0.446 RESID 9 (E): HA 3.920 3.920 4.134 -0.214 RESID 9 (E): C 174.479 174.479 179.302 -4.823 RESID 9 (E): CA 59.419 59.419 59.304 0.114 RESID 9 (E): CB 29.014 29.014 29.226 -0.212 RESID 9 (E): H 8.055 8.055 7.741 0.314 RESID 10 (T): N 117.936 117.936 114.521 3.415 RESID 10 (T): HA 4.083 4.083 4.081 0.002 RESID 10 (T): C 177.781 177.781 176.911 0.870 RESID 10 (T): CA 66.869 66.869 66.281 0.588 RESID 10 (T): CB 67.663 67.663 68.703 -1.040 RESID 10 (T): H 8.398 8.398 8.285 0.113 RESID 11 (L): N 119.632 119.632 122.061 -2.429 RESID 11 (L): HA 3.956 3.956 4.343 -0.387 RESID 11 (L): CA 58.868 58.868 58.234 0.634 RESID 11 (L): CB 41.597 41.597 41.050 0.547 RESID 11 (L): H 8.134 8.134 7.614 0.520 RESID 12 (I): N 119.532 119.532 120.276 -0.744 RESID 12 (I): HA 3.968 3.968 3.122 0.846 RESID 12 (I): C 175.378 175.378 178.074 -2.696 RESID 12 (I): CA 65.372 65.372 65.603 -0.231 RESID 12 (I): CB 38.932 38.932 37.330 1.602 RESID 12 (I): H 7.751 7.751 7.705 0.046 RESID 13 (N): N 121.617 121.617 118.505 3.112 RESID 13 (N): HA 4.527 4.527 4.484 0.043 RESID 13 (N): C 174.457 174.457 177.808 -3.351 RESID 13 (N): CA 56.060 56.060 56.302 -0.242 RESID 13 (N): CB 37.657 37.657 38.260 -0.603 RESID 13 (N): H 9.012 9.012 8.271 0.741 RESID 14 (V): N 120.538 120.538 120.166 0.372 RESID 14 (V): HA 3.815 3.815 3.648 0.167 RESID 14 (V): C 176.194 176.194 177.883 -1.689 RESID 14 (V): CA 66.080 66.080 67.039 -0.959 RESID 14 (V): CB 31.571 31.571 31.963 -0.393 RESID 14 (V): H 8.951 8.951 8.304 0.647 RESID 15 (F): N 117.397 117.397 121.035 -3.638 RESID 15 (F): HA 3.469 3.469 4.044 -0.575 RESID 15 (F): C 176.028 176.028 177.275 -1.247 RESID 15 (F): CA 62.163 62.163 62.056 0.107 RESID 15 (F): CB 38.935 38.935 39.151 -0.216 RESID 15 (F): H 6.953 6.953 8.712 -1.759 RESID 16 (H): N 115.032 115.032 120.532 -5.500 RESID 16 (H): HA 4.836 4.836 4.108 0.728 RESID 16 (H): C 176.028 176.028 177.269 -1.241 RESID 16 (H): CA 58.017 58.017 58.364 -0.346 RESID 16 (H): CB 28.281 28.281 29.443 -1.162 RESID 16 (H): H 7.736 7.736 8.626 -0.890 RESID 17 (A): N 123.252 123.252 121.330 1.922 RESID 17 (A): HA 4.048 4.048 3.589 0.459 RESID 17 (A): C 174.507 174.507 179.809 -5.302 RESID 17 (A): CA 53.695 53.695 54.723 -1.028 RESID 17 (A): CB 17.354 17.354 17.883 -0.529 RESID 17 (A): H 8.070 8.070 8.074 -0.004 RESID 18 (H): N 113.812 113.812 116.527 -2.715 RESID 18 (H): HA 4.390 4.390 4.257 0.133 RESID 18 (H): C 177.747 177.747 178.451 -0.704 RESID 18 (H): CA 56.935 56.935 59.048 -2.113 RESID 18 (H): CB 32.140 32.140 29.621 2.519 RESID 18 (H): H 7.043 7.043 8.172 -1.129 RESID 19 (S): N 113.634 113.634 115.919 -2.285 RESID 19 (S): HA 3.673 3.673 4.140 -0.467 RESID 19 (S): C 176.511 176.511 177.117 -0.606 RESID 19 (S): CA 60.926 60.926 60.816 0.111 RESID 19 (S): CB 60.919 60.919 62.619 -1.700 RESID 19 (S): H 8.489 8.489 8.289 0.200 RESID 20 (G): N 111.572 111.572 108.772 2.800 RESID 20 (G): C 179.798 179.798 175.698 4.100 RESID 20 (G): CA 45.092 45.092 46.537 -1.445 RESID 20 (G): H 7.734 7.734 8.314 -0.580 RESID 21 (K): N 122.204 122.204 121.092 1.112 RESID 21 (K): HA 3.924 3.924 3.995 -0.071 RESID 21 (K): C 176.162 176.162 177.724 -1.562 RESID 21 (K): CA 59.096 59.096 58.843 0.253 RESID 21 (K): CB 31.900 31.900 32.531 -0.631 RESID 21 (K): H 7.196 7.196 7.738 -0.542 RESID 22 (E): N 115.840 115.840 118.495 -2.655 RESID 22 (E): HA 4.667 4.667 4.493 0.174 RESID 22 (E): C 176.511 176.511 176.182 0.329 RESID 22 (E): CA 53.781 53.781 55.281 -1.500 RESID 22 (E): CB 32.641 32.641 28.948 3.692 RESID 22 (E): H 9.363 9.363 7.705 1.658 RESID 23 (G): N 111.558 111.558 110.034 1.524 RESID 23 (G): CA 45.500 45.500 45.260 0.240 RESID 23 (G): H 7.710 7.710 8.012 -0.302 RESID 24 (D): HA 4.408 4.408 4.377 0.031 RESID 24 (D): C 173.495 173.495 176.839 -3.344 RESID 24 (D): CA 54.717 54.717 55.134 -0.417 RESID 24 (D): CB 42.060 42.060 39.414 2.646 RESID 25 (K): HA 4.287 4.287 3.924 0.363 RESID 25 (K): CA 57.529 57.529 59.002 -1.474 RESID 25 (K): CB 30.909 30.909 32.367 -1.458 RESID 26 (Y): N 119.467 119.467 114.411 5.056 RESID 26 (Y): HA 4.711 4.711 4.449 0.262 RESID 26 (Y): C 179.682 179.682 175.805 3.877 RESID 26 (Y): CA 55.824 55.824 59.563 -3.739 RESID 26 (Y): CB 37.671 37.671 38.610 -0.939 RESID 26 (Y): H 9.377 9.377 8.338 1.039 RESID 27 (K): N 114.770 114.770 118.667 -3.897 RESID 27 (K): HA 5.122 5.122 4.668 0.454 RESID 27 (K): C 178.721 178.721 175.075 3.646 RESID 27 (K): CA 54.727 54.727 54.865 -0.138 RESID 27 (K): CB 38.489 38.489 35.195 3.294 RESID 27 (K): H 7.100 7.100 7.677 -0.577 RESID 28 (L): N 125.858 125.858 127.601 -1.743 RESID 28 (L): HA 5.183 5.183 4.865 0.318 RESID 28 (L): C 177.490 177.490 175.497 1.993 RESID 28 (L): CA 52.333 52.333 53.790 -1.457 RESID 28 (L): CB 42.586 42.586 44.989 -2.404 RESID 28 (L): H 9.750 9.750 8.564 1.186 RESID 29 (S): N 120.926 120.926 120.561 0.365 RESID 29 (S): HA 4.560 4.560 4.802 -0.242 RESID 29 (S): C 178.943 178.943 174.642 4.301 RESID 29 (S): CA 55.907 55.907 57.233 -1.326 RESID 29 (S): CB 65.035 65.035 65.268 -0.233 RESID 29 (S): H 9.907 9.907 9.288 0.619 RESID 30 (K): N 120.263 120.263 124.857 -4.594 RESID 30 (K): HA 3.851 3.851 3.858 -0.007 RESID 30 (K): C 175.519 175.519 178.369 -2.850 RESID 30 (K): CA 60.660 60.660 60.932 -0.272 RESID 30 (K): CB 31.738 31.738 32.270 -0.532 RESID 30 (K): H 8.838 8.838 9.036 -0.198 RESID 31 (K): N 118.292 118.292 117.622 0.670 RESID 31 (K): HA 3.922 3.922 4.039 -0.117 RESID 31 (K): C 174.664 174.664 179.447 -4.783 RESID 31 (K): CA 59.298 59.298 59.631 -0.333 RESID 31 (K): CB 32.665 32.665 31.691 0.974 RESID 31 (K): H 7.903 7.903 8.625 -0.722 RESID 32 (E): N 119.243 119.243 119.324 -0.081 RESID 32 (E): HA 3.907 3.907 4.016 -0.109 RESID 32 (E): C 174.836 174.836 178.862 -4.026 RESID 32 (E): CA 58.316 58.316 58.821 -0.505 RESID 32 (E): CB 30.877 30.877 29.422 1.456 RESID 32 (E): H 7.499 7.499 8.218 -0.719 RESID 33 (L): N 119.432 119.432 121.222 -1.790 RESID 33 (L): HA 3.918 3.918 3.939 -0.021 RESID 33 (L): C 175.740 175.740 177.854 -2.114 RESID 33 (L): CA 57.269 57.269 57.749 -0.480 RESID 33 (L): CB 40.981 40.981 42.089 -1.108 RESID 33 (L): H 9.062 9.062 8.394 0.668 RESID 34 (K): N 119.090 119.090 119.005 0.085 RESID 34 (K): HA 3.654 3.654 3.869 -0.215 RESID 34 (K): C 175.916 175.916 178.544 -2.628 RESID 34 (K): CA 60.284 60.284 59.911 0.373 RESID 34 (K): CB 31.400 31.400 32.104 -0.704 RESID 34 (K): H 8.236 8.236 8.514 -0.278 RESID 35 (E): N 117.482 117.482 118.299 -0.817 RESID 35 (E): HA 3.997 3.997 4.034 -0.037 RESID 35 (E): C 174.549 174.549 178.751 -4.202 RESID 35 (E): CA 59.229 59.229 59.080 0.149 RESID 35 (E): CB 28.833 28.833 29.016 -0.183 RESID 35 (E): H 7.734 7.734 7.486 0.248 RESID 36 (L): N 124.601 124.601 120.678 3.923 RESID 36 (L): HA 2.688 2.688 4.015 -1.327 RESID 36 (L): C 174.780 174.780 179.594 -4.814 RESID 36 (L): CA 59.327 59.327 57.487 1.840 RESID 36 (L): CB 41.635 41.635 41.401 0.234 RESID 36 (L): H 8.308 8.308 8.014 0.294 RESID 37 (L): N 118.901 118.901 118.680 0.221 RESID 37 (L): HA 3.733 3.733 3.938 -0.205 RESID 37 (L): C 174.771 174.771 179.222 -4.451 RESID 37 (L): CA 57.913 57.913 58.118 -0.205 RESID 37 (L): CB 41.286 41.286 41.316 -0.030 RESID 37 (L): H 8.663 8.663 8.415 0.248 RESID 38 (Q): N 114.582 114.582 117.847 -3.265 RESID 38 (Q): HA 3.957 3.957 4.039 -0.082 RESID 38 (Q): C 175.747 175.747 177.584 -1.837 RESID 38 (Q): CA 58.171 58.171 58.886 -0.715 RESID 38 (Q): CB 28.629 28.629 29.038 -0.409 RESID 38 (Q): H 8.507 8.507 8.090 0.417 RESID 39 (T): N 110.227 110.227 110.524 -0.297 RESID 39 (T): HA 4.252 4.252 3.890 0.362 RESID 39 (T): C 176.966 176.966 176.135 0.831 RESID 39 (T): CA 64.485 64.485 64.788 -0.303 RESID 39 (T): CB 69.254 69.254 69.103 0.151 RESID 39 (T): H 7.845 7.845 7.929 -0.084 RESID 40 (E): N 117.400 117.400 120.374 -2.974 RESID 40 (E): HA 4.150 4.150 4.228 -0.078 RESID 40 (E): C 177.343 177.343 177.019 0.324 RESID 40 (E): CA 56.569 56.569 58.166 -1.597 RESID 40 (E): CB 29.581 29.581 30.034 -0.453 RESID 40 (E): H 8.460 8.460 8.147 0.313 RESID 41 (L): HA 5.027 5.027 4.649 0.378 RESID 41 (L): C 176.458 176.458 178.307 -1.849 RESID 41 (L): CA 52.435 52.435 53.662 -1.227 RESID 41 (L): CB 43.307 43.307 42.371 0.936 RESID 42 (S): N 116.528 116.528 121.142 -4.614 RESID 42 (S): HA 4.062 4.062 4.480 -0.418 RESID 42 (S): CA 61.213 61.213 61.085 0.128 RESID 42 (S): CB 62.378 62.378 62.686 -0.308 RESID 42 (S): H 8.246 8.246 8.989 -0.743 RESID 43 (G): N 111.367 111.367 109.221 2.146 RESID 43 (G): C 177.750 177.750 175.694 2.056 RESID 43 (G): CA 45.738 45.738 46.089 -0.351 RESID 43 (G): H 8.850 8.850 8.547 0.303 RESID 44 (F): N 122.213 122.213 121.444 0.769 RESID 44 (F): HA 4.363 4.363 4.092 0.271 RESID 44 (F): C 176.428 176.428 177.060 -0.632 RESID 44 (F): CA 59.513 59.513 59.560 -0.047 RESID 44 (F): CB 39.332 39.332 38.156 1.176 RESID 44 (F): H 7.936 7.936 8.032 -0.096 RESID 45 (L): N 119.395 119.395 120.503 -1.108 RESID 45 (L): HA 4.031 4.031 3.286 0.745 RESID 45 (L): C 177.212 177.212 179.131 -1.919 RESID 45 (L): CA 57.368 57.368 57.113 0.255 RESID 45 (L): CB 40.041 40.041 40.490 -0.449 RESID 45 (L): H 8.133 8.133 6.701 1.432 RESID 46 (D): N 117.384 117.384 118.824 -1.440 RESID 46 (D): HA 4.382 4.382 4.267 0.115 RESID 46 (D): C 176.684 176.684 178.157 -1.473 RESID 46 (D): CA 55.312 55.312 56.778 -1.466 RESID 46 (D): CB 40.540 40.540 39.885 0.655 RESID 46 (D): H 8.139 8.139 8.315 -0.176 RESID 47 (A): N 121.052 121.052 122.047 -0.995 RESID 47 (A): HA 4.164 4.164 4.054 0.110 RESID 47 (A): CA 52.545 52.545 54.561 -2.016 RESID 47 (A): CB 18.349 18.349 18.428 -0.079 RESID 47 (A): H 7.637 7.637 7.771 -0.134 RESID 48 (Q): N 116.271 116.271 117.385 -1.114 RESID 48 (Q): HA 4.140 4.140 3.996 0.144 RESID 48 (Q): CA 54.979 54.979 58.267 -3.288 RESID 48 (Q): CB 28.071 28.071 28.350 -0.279 RESID 48 (Q): H 7.661 7.661 7.734 -0.073 RESID 49 (K): HA 4.129 4.129 4.069 0.060 RESID 49 (K): C 177.345 177.345 177.037 0.308 RESID 49 (K): CA 56.247 56.247 58.035 -1.788 RESID 49 (K): CB 31.780 31.780 32.773 -0.993 RESID 50 (D): N 118.526 118.526 117.802 0.724 RESID 50 (D): HA 4.657 4.657 4.767 -0.110 RESID 50 (D): C 177.422 177.422 176.172 1.250 RESID 50 (D): CA 53.834 53.834 53.276 0.558 RESID 50 (D): CB 41.689 41.689 41.207 0.482 RESID 50 (D): H 7.975 7.975 7.668 0.306 RESID 51 (V): N 120.868 120.868 125.914 -5.046 RESID 51 (V): HA 3.980 3.980 3.787 0.193 RESID 51 (V): C 177.212 177.212 176.770 0.442 RESID 51 (V): CA 63.349 63.349 64.906 -1.557 RESID 51 (V): CB 31.736 31.736 32.066 -0.330 RESID 51 (V): H 8.225 8.225 8.803 -0.578 RESID 52 (D): N 121.054 121.054 120.379 0.675 RESID 52 (D): HA 4.778 4.778 4.327 0.451 RESID 52 (D): C 176.912 176.912 177.874 -0.962 RESID 52 (D): CA 53.389 53.389 57.045 -3.656 RESID 52 (D): CB 40.072 40.072 39.904 0.168 RESID 52 (D): H 8.403 8.403 8.009 0.394 RESID 53 (A): N 123.449 123.449 121.946 1.503 RESID 53 (A): HA 3.937 3.937 4.059 -0.122 RESID 53 (A): C 174.124 174.124 179.161 -5.037 RESID 53 (A): CA 54.963 54.963 54.940 0.023 RESID 53 (A): CB 18.873 18.873 18.416 0.457 RESID 53 (A): H 7.757 7.757 7.887 -0.130 RESID 54 (V): N 116.105 116.105 115.152 0.953 RESID 54 (V): HA 3.458 3.458 3.717 -0.259 RESID 54 (V): C 176.953 176.953 177.188 -0.235 RESID 54 (V): CA 65.895 65.895 65.948 -0.054 RESID 54 (V): CB 30.580 30.580 30.674 -0.094 RESID 54 (V): H 8.281 8.281 8.054 0.227 RESID 55 (D): N 120.466 120.466 121.471 -1.005 RESID 55 (D): HA 4.165 4.165 4.408 -0.243 RESID 55 (D): C 174.997 174.997 178.587 -3.590 RESID 55 (D): CA 57.200 57.200 57.528 -0.328 RESID 55 (D): CB 40.520 40.520 39.854 0.666 RESID 55 (D): H 7.667 7.667 8.137 -0.470 RESID 56 (K): N 119.065 119.065 120.097 -1.032 RESID 56 (K): HA 3.979 3.979 4.051 -0.072 RESID 56 (K): C 174.602 174.602 179.224 -4.622 RESID 56 (K): CA 58.545 58.545 59.270 -0.725 RESID 56 (K): CB 31.600 31.600 32.559 -0.958 RESID 56 (K): H 7.628 7.628 7.406 0.222 RESID 57 (V): N 119.756 119.756 119.603 0.153 RESID 57 (V): HA 3.727 3.727 3.659 0.068 RESID 57 (V): C 175.782 175.782 178.348 -2.566 RESID 57 (V): CA 65.599 65.599 66.148 -0.549 RESID 57 (V): CB 31.247 31.247 31.947 -0.700 RESID 57 (V): H 7.920 7.920 8.084 -0.164 RESID 58 (M): N 118.541 118.541 119.334 -0.793 RESID 58 (M): HA 3.936 3.936 4.113 -0.177 RESID 58 (M): C 176.330 176.330 177.441 -1.111 RESID 58 (M): CA 58.620 58.620 58.995 -0.375 RESID 58 (M): CB 32.002 32.002 32.463 -0.461 RESID 58 (M): H 8.426 8.426 8.280 0.146 RESID 59 (K): N 116.084 116.084 118.011 -1.927 RESID 59 (K): HA 3.936 3.936 3.990 -0.054 RESID 59 (K): C 176.918 176.918 178.927 -2.009 RESID 59 (K): CA 58.674 58.674 58.998 -0.324 RESID 59 (K): CB 32.602 32.602 31.397 1.205 RESID 59 (K): H 7.623 7.623 7.666 -0.043 RESID 60 (E): N 117.227 117.227 117.476 -0.249 RESID 60 (E): HA 4.055 4.055 4.072 -0.017 RESID 60 (E): C 175.146 175.146 179.019 -3.873 RESID 60 (E): CA 58.031 58.031 58.530 -0.499 RESID 60 (E): CB 29.315 29.315 29.548 -0.233 RESID 60 (E): H 7.592 7.592 7.559 0.033 RESID 61 (L): N 116.051 116.051 118.959 -2.908 RESID 61 (L): HA 4.363 4.363 4.147 0.216 RESID 61 (L): CA 54.859 54.859 57.232 -2.373 RESID 61 (L): CB 43.577 43.577 42.178 1.399 RESID 61 (L): H 8.045 8.045 7.370 0.675 RESID 62 (D): N 116.891 116.891 118.355 -1.464 RESID 62 (D): HA 4.700 4.700 4.952 -0.252 RESID 62 (D): C 176.806 176.806 175.479 1.327 RESID 62 (D): CA 53.116 53.116 53.064 0.052 RESID 62 (D): CB 38.651 38.651 38.961 -0.310 RESID 62 (D): H 8.008 8.008 8.304 -0.296 RESID 63 (E): N 129.185 129.185 120.942 8.243 RESID 63 (E): HA 4.054 4.054 4.003 0.051 RESID 63 (E): C 175.826 175.826 177.632 -1.806 RESID 63 (E): CA 58.318 58.318 58.814 -0.496 RESID 63 (E): CB 30.218 30.218 29.708 0.510 RESID 63 (E): H 8.347 8.347 7.796 0.551 RESID 64 (N): N 112.618 112.618 115.676 -3.058 RESID 64 (N): HA 4.748 4.748 4.560 0.188 RESID 64 (N): C 176.855 176.855 176.655 0.200 RESID 64 (N): CA 51.626 51.626 53.343 -1.717 RESID 64 (N): CB 36.873 36.873 38.439 -1.566 RESID 64 (N): H 7.978 7.978 8.277 -0.299 RESID 65 (G): N 109.111 109.111 108.773 0.338 RESID 65 (G): C 178.426 178.426 174.468 3.958 RESID 65 (G): CA 47.039 47.039 45.130 1.909 RESID 65 (G): H 7.543 7.543 8.012 -0.469 RESID 66 (D): N 119.205 119.205 119.949 -0.744 RESID 66 (D): HA 4.541 4.541 4.424 0.117 RESID 66 (D): C 176.015 176.015 177.715 -1.700 RESID 66 (D): CA 52.839 52.839 55.008 -2.169 RESID 66 (D): CB 39.876 39.876 40.825 -0.949 RESID 66 (D): H 8.113 8.113 8.177 -0.064 RESID 67 (G): N 113.254 113.254 107.510 5.744 RESID 67 (G): C 180.780 180.780 173.431 7.349 RESID 67 (G): CA 45.213 45.213 44.976 0.237 RESID 67 (G): H 10.267 10.267 8.742 1.525 RESID 68 (E): N 116.975 116.975 119.841 -2.866 RESID 68 (E): HA 4.810 4.810 4.592 0.218 RESID 68 (E): C 178.130 178.130 174.847 3.283 RESID 68 (E): CA 54.130 54.130 55.038 -0.908 RESID 68 (E): CB 35.752 35.752 33.068 2.684 RESID 68 (E): H 7.714 7.714 8.648 -0.934 RESID 69 (V): N 125.146 125.146 121.505 3.641 RESID 69 (V): HA 5.249 5.249 4.767 0.482 RESID 69 (V): C 177.413 177.413 174.950 2.463 RESID 69 (V): CA 60.702 60.702 60.663 0.039 RESID 69 (V): CB 33.487 33.487 33.299 0.188 RESID 69 (V): H 9.389 9.389 8.081 1.308 RESID 70 (D): N 129.202 129.202 124.443 4.759 RESID 70 (D): HA 5.169 5.169 4.969 0.200 RESID 70 (D): C 178.332 178.332 177.073 1.259 RESID 70 (D): CA 52.145 52.145 51.542 0.603 RESID 70 (D): CB 41.097 41.097 44.320 -3.223 RESID 70 (D): H 9.109 9.109 8.497 0.612 RESID 71 (F): N 118.298 118.298 124.813 -6.515 RESID 71 (F): HA 2.927 2.927 3.735 -0.808 RESID 71 (F): C 176.763 176.763 176.481 0.282 RESID 71 (F): CA 63.051 63.051 61.590 1.460 RESID 71 (F): CB 38.989 38.989 38.819 0.170 RESID 71 (F): H 8.938 8.938 8.760 0.178 RESID 72 (Q): N 116.762 116.762 116.588 0.174 RESID 72 (Q): HA 3.694 3.694 3.817 -0.123 RESID 72 (Q): C 175.208 175.208 178.480 -3.272 RESID 72 (Q): CA 59.219 59.219 59.711 -0.492 RESID 72 (Q): CB 27.806 27.806 28.007 -0.201 RESID 72 (Q): H 7.997 7.997 8.995 -0.998 RESID 73 (E): N 120.146 120.146 120.299 -0.153 RESID 73 (E): HA 4.096 4.096 4.007 0.089 RESID 73 (E): C 174.746 174.746 178.749 -4.003 RESID 73 (E): CA 58.104 58.104 59.436 -1.332 RESID 73 (E): CB 29.846 29.846 29.576 0.270 RESID 73 (E): H 8.289 8.289 7.669 0.620 RESID 74 (Y): N 121.506 121.506 121.648 -0.142 RESID 74 (Y): HA 4.113 4.113 4.138 -0.025 RESID 74 (Y): C 176.925 176.925 177.474 -0.549 RESID 74 (Y): CA 59.101 59.101 61.719 -2.618 RESID 74 (Y): CB 37.372 37.372 38.635 -1.263 RESID 74 (Y): H 8.324 8.324 8.598 -0.274 RESID 75 (V): N 120.725 120.725 118.845 1.880 RESID 75 (V): HA 2.873 2.873 3.305 -0.432 RESID 75 (V): C 176.738 176.738 177.898 -1.160 RESID 75 (V): CA 65.880 65.880 66.379 -0.499 RESID 75 (V): CB 31.000 31.000 30.557 0.443 RESID 75 (V): H 8.074 8.074 8.253 -0.179 RESID 76 (V): N 120.118 120.118 119.609 0.509 RESID 76 (V): HA 3.420 3.420 3.592 -0.172 RESID 76 (V): C 174.620 174.620 178.044 -3.424 RESID 76 (V): CA 66.409 66.409 66.339 0.070 RESID 76 (V): CB 30.776 30.776 31.242 -0.466 RESID 76 (V): H 7.119 7.119 7.562 -0.443 RESID 77 (L): N 120.709 120.709 121.184 -0.475 RESID 77 (L): HA 4.030 4.030 3.949 0.081 RESID 77 (L): C 175.943 175.943 178.296 -2.353 RESID 77 (L): CA 56.940 56.940 58.252 -1.312 RESID 77 (L): CB 41.108 41.108 41.883 -0.775 RESID 77 (L): H 6.865 6.865 7.947 -1.082 RESID 78 (V): N 116.930 116.930 115.194 1.736 RESID 78 (V): HA 3.140 3.140 3.459 -0.319 RESID 78 (V): C 174.150 174.150 177.344 -3.194 RESID 78 (V): CA 66.378 66.378 65.802 0.576 RESID 78 (V): CB 30.229 30.229 30.914 -0.685 RESID 78 (V): H 7.539 7.539 8.025 -0.486 RESID 79 (A): N 124.551 124.551 122.341 2.210 RESID 79 (A): HA 3.692 3.692 3.911 -0.219 RESID 79 (A): C 175.111 175.111 179.161 -4.050 RESID 79 (A): CA 55.492 55.492 55.140 0.352 RESID 79 (A): CB 17.463 17.463 17.952 -0.489 RESID 79 (A): H 8.918 8.918 8.211 0.707 RESID 80 (A): N 120.223 120.223 121.047 -0.824 RESID 80 (A): HA 4.065 4.065 4.126 -0.061 RESID 80 (A): C 171.473 171.473 179.677 -8.204 RESID 80 (A): CA 54.926 54.926 54.646 0.280 RESID 80 (A): CB 17.426 17.426 18.417 -0.991 RESID 80 (A): H 7.760 7.760 7.496 0.264 RESID 81 (L): N 119.090 119.090 119.020 0.070 RESID 81 (L): HA 4.088 4.088 3.965 0.123 RESID 81 (L): C 174.008 174.008 179.097 -5.089 RESID 81 (L): CA 57.657 57.657 57.662 -0.005 RESID 81 (L): CB 42.231 42.231 41.533 0.698 RESID 81 (L): H 8.542 8.542 8.417 0.125 RESID 82 (T): N 119.585 119.585 114.098 5.487 RESID 82 (T): HA 4.332 4.332 4.007 0.325 RESID 82 (T): C 176.758 176.758 176.711 0.047 RESID 82 (T): CA 67.286 67.286 65.772 1.514 RESID 82 (T): CB 68.127 68.127 68.640 -0.513 RESID 82 (T): H 8.421 8.421 8.194 0.227 RESID 83 (V): N 121.934 121.934 120.083 1.851 RESID 83 (V): HA 3.715 3.715 3.769 -0.054 RESID 83 (V): C 175.556 175.556 177.736 -2.180 RESID 83 (V): CA 66.903 66.903 66.097 0.806 RESID 83 (V): CB 31.546 31.546 31.339 0.207 RESID 83 (V): H 8.077 8.077 7.446 0.631 RESID 84 (A): N 121.367 121.367 122.546 -1.179 RESID 84 (A): HA 4.201 4.201 4.070 0.131 RESID 84 (A): C 173.936 173.936 179.591 -5.655 RESID 84 (A): CA 55.280 55.280 55.197 0.083 RESID 84 (A): CB 17.607 17.607 17.998 -0.391 RESID 84 (A): H 7.835 7.835 8.251 -0.416 RESID 85 (C): N 116.731 116.731 116.344 0.387 RESID 85 (C): HA 4.237 4.237 4.156 0.081 RESID 85 (C): CA 56.651 56.651 64.358 -7.707 RESID 85 (C): CB 38.970 38.970 27.296 11.674 RESID 85 (C): H 8.244 8.244 8.489 -0.245 RESID 86 (N): HA 4.383 4.383 4.439 -0.056 RESID 86 (N): CA 54.979 54.979 56.468 -1.489 RESID 86 (N): CB 40.491 40.491 38.392 2.099 RESID 87 (N): N 120.372 120.372 119.284 1.088 RESID 87 (N): HA 4.397 4.397 4.685 -0.288 RESID 87 (N): CA 54.969 54.969 55.849 -0.880 RESID 87 (N): CB 37.388 37.388 38.153 -0.765 RESID 87 (N): H 7.539 7.539 7.610 -0.071 RESID 88 (F): N 118.684 118.684 119.168 -0.484 RESID 88 (F): HA 4.372 4.372 4.239 0.133 RESID 88 (F): C 177.050 177.050 177.715 -0.665 RESID 88 (F): CA 59.373 59.373 61.629 -2.256 RESID 88 (F): CB 39.019 39.019 38.707 0.312 RESID 88 (F): H 7.862 7.862 8.309 -0.447 RESID 89 (F): N 118.515 118.515 119.689 -1.174 RESID 89 (F): HA 4.288 4.288 4.018 0.270 RESID 89 (F): CA 59.258 59.258 62.135 -2.877 RESID 89 (F): CB 39.232 39.232 38.781 0.451 RESID 89 (F): H 7.898 7.898 7.839 0.059 RESID 90 (W): N 118.964 118.964 116.388 2.576 RESID 90 (W): HA 4.485 4.485 4.367 0.118 RESID 90 (W): C 174.481 174.481 177.689 -3.208 RESID 90 (W): CA 57.371 57.371 58.805 -1.434 RESID 90 (W): CB 29.276 29.276 29.285 -0.010 RESID 90 (W): H 7.773 7.773 7.415 0.358 RESID 91 (E): N 120.150 120.150 115.356 4.794 RESID 91 (E): HA 4.057 4.057 4.262 -0.205 RESID 91 (E): CA 57.977 57.977 57.788 0.189 RESID 91 (E): CB 30.094 30.094 29.967 0.127 RESID 91 (E): H 7.812 7.812 7.643 0.169 RESID 92 (N): HA 4.668 4.668 4.835 -0.167 RESID 92 (N): C 175.577 175.577 173.537 2.040 RESID 92 (N): CA 52.806 52.806 52.608 0.198 RESID 92 (N): CB 38.795 38.795 39.483 -0.688 N HA C CA CB H RESID 3 (E): -0.871 0.094 -4.749 1.371 -0.917 0.441 RESID 4 (L): 0.026 0.070 ----- 0.511 -0.398 0.777 RESID 5 (E): ----- -0.077 -4.989 0.136 0.238 ----- RESID 6 (T): 0.263 -0.046 0.869 0.015 0.134 0.832 RESID 7 (A): 1.133 -0.007 -5.857 -0.099 -0.754 0.735 RESID 8 (M): 0.844 0.099 -3.204 2.485 -6.171 0.759 RESID 9 (E): -0.446 -0.214 -4.823 0.114 -0.212 0.314 RESID 10 (T): 3.415 0.002 0.870 0.588 -1.040 0.113 RESID 11 (L): -2.429 -0.387 ----- 0.634 0.547 0.520 RESID 12 (I): -0.744 0.846 -2.696 -0.231 1.602 0.046 RESID 13 (N): 3.112 0.043 -3.351 -0.242 -0.603 0.741 RESID 14 (V): 0.372 0.167 -1.689 -0.959 -0.393 0.647 RESID 15 (F): -3.638 -0.575 -1.247 0.107 -0.216 -1.759 RESID 16 (H): -5.500 0.728 -1.241 -0.346 -1.162 -0.890 RESID 17 (A): 1.922 0.459 -5.302 -1.028 -0.529 -0.004 RESID 18 (H): -2.715 0.133 -0.704 -2.113 2.519 -1.129 RESID 19 (S): -2.285 -0.467 -0.606 0.111 -1.700 0.200 RESID 20 (G): 2.800 ----- 4.100 -1.445 ----- -0.580 RESID 21 (K): 1.112 -0.071 -1.562 0.253 -0.631 -0.542 RESID 22 (E): -2.655 0.174 0.329 -1.500 3.692 1.658 RESID 23 (G): 1.524 ----- ----- 0.240 ----- -0.302 RESID 24 (D): ----- 0.031 -3.344 -0.417 2.646 ----- RESID 25 (K): ----- 0.363 ----- -1.474 -1.458 ----- RESID 26 (Y): 5.056 0.262 3.877 -3.739 -0.939 1.039 RESID 27 (K): -3.897 0.454 3.646 -0.138 3.294 -0.577 RESID 28 (L): -1.743 0.318 1.993 -1.457 -2.404 1.186 RESID 29 (S): 0.365 -0.242 4.301 -1.326 -0.233 0.619 RESID 30 (K): -4.594 -0.007 -2.850 -0.272 -0.532 -0.198 RESID 31 (K): 0.670 -0.117 -4.783 -0.333 0.974 -0.722 RESID 32 (E): -0.081 -0.109 -4.026 -0.505 1.456 -0.719 RESID 33 (L): -1.790 -0.021 -2.114 -0.480 -1.108 0.668 RESID 34 (K): 0.085 -0.215 -2.628 0.373 -0.704 -0.278 RESID 35 (E): -0.817 -0.037 -4.202 0.149 -0.183 0.248 RESID 36 (L): 3.923 -1.327 -4.814 1.840 0.234 0.294 RESID 37 (L): 0.221 -0.205 -4.451 -0.205 -0.030 0.248 RESID 38 (Q): -3.265 -0.082 -1.837 -0.715 -0.409 0.417 RESID 39 (T): -0.297 0.362 0.831 -0.303 0.151 -0.084 RESID 40 (E): -2.974 -0.078 0.324 -1.597 -0.453 0.313 RESID 41 (L): ----- 0.378 -1.849 -1.227 0.936 ----- RESID 42 (S): -4.614 -0.418 ----- 0.128 -0.308 -0.743 RESID 43 (G): 2.146 ----- 2.056 -0.351 ----- 0.303 RESID 44 (F): 0.769 0.271 -0.632 -0.047 1.176 -0.096 RESID 45 (L): -1.108 0.745 -1.919 0.255 -0.449 1.432 RESID 46 (D): -1.440 0.115 -1.473 -1.466 0.655 -0.176 RESID 47 (A): -0.995 0.110 ----- -2.016 -0.079 -0.134 RESID 48 (Q): -1.114 0.144 ----- -3.288 -0.279 -0.073 RESID 49 (K): ----- 0.060 0.308 -1.788 -0.993 ----- RESID 50 (D): 0.724 -0.110 1.250 0.558 0.482 0.306 RESID 51 (V): -5.046 0.193 0.442 -1.557 -0.330 -0.578 RESID 52 (D): 0.675 0.451 -0.962 -3.656 0.168 0.394 RESID 53 (A): 1.503 -0.122 -5.037 0.023 0.457 -0.130 RESID 54 (V): 0.953 -0.259 -0.235 -0.054 -0.094 0.227 RESID 55 (D): -1.005 -0.243 -3.590 -0.328 0.666 -0.470 RESID 56 (K): -1.032 -0.072 -4.622 -0.725 -0.958 0.222 RESID 57 (V): 0.153 0.068 -2.566 -0.549 -0.700 -0.164 RESID 58 (M): -0.793 -0.177 -1.111 -0.375 -0.461 0.146 RESID 59 (K): -1.927 -0.054 -2.009 -0.324 1.205 -0.043 RESID 60 (E): -0.249 -0.017 -3.873 -0.499 -0.233 0.033 RESID 61 (L): -2.908 0.216 ----- -2.373 1.399 0.675 RESID 62 (D): -1.464 -0.252 1.327 0.052 -0.310 -0.296 RESID 63 (E): 8.243 0.051 -1.806 -0.496 0.510 0.551 RESID 64 (N): -3.058 0.188 0.200 -1.717 -1.566 -0.299 RESID 65 (G): 0.338 ----- 3.958 1.909 ----- -0.469 RESID 66 (D): -0.744 0.117 -1.700 -2.169 -0.949 -0.064 RESID 67 (G): 5.744 ----- 7.349 0.237 ----- 1.525 RESID 68 (E): -2.866 0.218 3.283 -0.908 2.684 -0.934 RESID 69 (V): 3.641 0.482 2.463 0.039 0.188 1.308 RESID 70 (D): 4.759 0.200 1.259 0.603 -3.223 0.612 RESID 71 (F): -6.515 -0.808 0.282 1.460 0.170 0.178 RESID 72 (Q): 0.174 -0.123 -3.272 -0.492 -0.201 -0.998 RESID 73 (E): -0.153 0.089 -4.003 -1.332 0.270 0.620 RESID 74 (Y): -0.142 -0.025 -0.549 -2.618 -1.263 -0.274 RESID 75 (V): 1.880 -0.432 -1.160 -0.499 0.443 -0.179 RESID 76 (V): 0.509 -0.172 -3.424 0.070 -0.466 -0.443 RESID 77 (L): -0.475 0.081 -2.353 -1.312 -0.775 -1.082 RESID 78 (V): 1.736 -0.319 -3.194 0.576 -0.685 -0.486 RESID 79 (A): 2.210 -0.219 -4.050 0.352 -0.489 0.707 RESID 80 (A): -0.824 -0.061 -8.204 0.280 -0.991 0.264 RESID 81 (L): 0.070 0.123 -5.089 -0.005 0.698 0.125 RESID 82 (T): 5.487 0.325 0.047 1.514 -0.513 0.227 RESID 83 (V): 1.851 -0.054 -2.180 0.806 0.207 0.631 RESID 84 (A): -1.179 0.131 -5.655 0.083 -0.391 -0.416 RESID 85 (C): 0.387 0.081 ----- -7.707 11.674 -0.245 RESID 86 (N): ----- -0.056 ----- -1.489 2.099 ----- RESID 87 (N): 1.088 -0.288 ----- -0.880 -0.765 -0.071 RESID 88 (F): -0.484 0.133 -0.665 -2.256 0.312 -0.447 RESID 89 (F): -1.174 0.270 ----- -2.877 0.451 0.059 RESID 90 (W): 2.576 0.118 -3.208 -1.434 -0.010 0.358 RESID 91 (E): 4.794 -0.205 ----- 0.189 0.127 0.169 RESID 92 (N): ----- -0.167 2.040 0.198 -0.688 ----- DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 84 Average Difference: 0.009 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 96 Average Difference: -0.032 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 3.201 ppm Count: 78 Average Difference: 1.375 +/- 2.909 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 91 Average Difference: 0.572 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.810 ppm Count: 86 Average Difference: -0.022 +/- 1.821 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 84 Average Difference: -0.088 +/- 0.627 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.568 0.666 RESID 2 (S): HA 4.750 4.750 4.390 0.360 RESID 2 (S): C 178.105 178.105 175.678 2.427 RESID 2 (S): CA 57.133 57.133 58.075 -0.942 RESID 2 (S): CB 64.624 64.624 64.537 0.087 RESID 2 (S): H 9.007 9.007 8.367 0.640 RESID 3 (E): N 123.466 123.466 121.824 1.642 RESID 3 (E): HA 4.139 4.139 4.046 0.093 RESID 3 (E): C 173.854 173.854 178.874 -5.020 RESID 3 (E): CA 60.110 60.110 59.041 1.069 RESID 3 (E): CB 28.900 28.900 29.678 -0.778 RESID 3 (E): H 9.436 9.436 8.827 0.609 RESID 4 (L): N 119.878 119.878 119.046 0.832 RESID 4 (L): HA 4.086 4.086 4.044 0.042 RESID 4 (L): CA 57.909 57.909 57.843 0.066 RESID 4 (L): CB 41.405 41.405 41.404 0.000 RESID 4 (L): H 8.891 8.891 8.085 0.806 RESID 5 (E): HA 4.011 4.011 3.980 0.031 RESID 5 (E): C 173.709 173.709 178.261 -4.552 RESID 5 (E): CA 59.596 59.596 59.630 -0.034 RESID 5 (E): CB 29.055 29.055 29.285 -0.230 RESID 6 (T): N 116.614 116.614 115.981 0.633 RESID 6 (T): HA 4.019 4.019 4.051 -0.032 RESID 6 (T): C 176.965 176.965 176.189 0.776 RESID 6 (T): CA 66.175 66.175 66.492 -0.317 RESID 6 (T): CB 68.280 68.280 68.215 0.065 RESID 6 (T): H 8.316 8.316 7.503 0.813 RESID 7 (A): N 126.118 126.118 125.006 1.112 RESID 7 (A): HA 4.136 4.136 4.145 -0.009 RESID 7 (A): C 173.544 173.544 179.445 -5.901 RESID 7 (A): CA 54.838 54.838 54.938 -0.100 RESID 7 (A): CB 17.450 17.450 18.238 -0.788 RESID 7 (A): H 8.167 8.167 7.367 0.800 RESID 8 (M): N 117.610 117.610 117.199 0.411 RESID 8 (M): HA 4.174 4.174 4.056 0.118 RESID 8 (M): C 175.513 175.513 178.790 -3.277 RESID 8 (M): CA 61.988 61.988 59.620 2.368 RESID 8 (M): CB 26.277 26.277 32.551 -6.274 RESID 8 (M): H 8.286 8.286 7.653 0.633 RESID 9 (E): N 117.751 117.751 119.151 -1.400 RESID 9 (E): HA 3.920 3.920 4.046 -0.126 RESID 9 (E): C 174.479 174.479 179.097 -4.618 RESID 9 (E): CA 59.419 59.419 59.499 -0.080 RESID 9 (E): CB 29.014 29.014 29.583 -0.569 RESID 9 (E): H 8.055 8.055 7.992 0.063 RESID 10 (T): N 117.936 117.936 114.764 3.172 RESID 10 (T): HA 4.083 4.083 4.091 -0.008 RESID 10 (T): C 177.781 177.781 176.909 0.872 RESID 10 (T): CA 66.869 66.869 66.367 0.502 RESID 10 (T): CB 67.663 67.663 68.833 -1.170 RESID 10 (T): H 8.398 8.398 8.282 0.116 RESID 11 (L): N 119.632 119.632 122.118 -2.486 RESID 11 (L): HA 3.956 3.956 4.325 -0.369 RESID 11 (L): CA 58.868 58.868 58.444 0.424 RESID 11 (L): CB 41.597 41.597 41.361 0.236 RESID 11 (L): H 8.134 8.134 7.693 0.441 RESID 12 (I): N 119.532 119.532 119.998 -0.466 RESID 12 (I): HA 3.968 3.968 3.235 0.733 RESID 12 (I): C 175.378 175.378 178.047 -2.669 RESID 12 (I): CA 65.372 65.372 65.602 -0.230 RESID 12 (I): CB 38.932 38.932 37.342 1.590 RESID 12 (I): H 7.751 7.751 7.880 -0.129 RESID 13 (N): N 121.617 121.617 118.922 2.695 RESID 13 (N): HA 4.527 4.527 4.483 0.044 RESID 13 (N): C 174.457 174.457 177.685 -3.228 RESID 13 (N): CA 56.060 56.060 56.346 -0.285 RESID 13 (N): CB 37.657 37.657 38.483 -0.826 RESID 13 (N): H 9.012 9.012 8.389 0.623 RESID 14 (V): N 120.538 120.538 117.035 3.503 RESID 14 (V): HA 3.815 3.815 3.819 -0.004 RESID 14 (V): C 176.194 176.194 177.713 -1.519 RESID 14 (V): CA 66.080 66.080 66.606 -0.526 RESID 14 (V): CB 31.571 31.571 31.829 -0.259 RESID 14 (V): H 8.951 8.951 8.214 0.737 RESID 15 (F): N 117.397 117.397 122.206 -4.809 RESID 15 (F): HA 3.469 3.469 4.125 -0.656 RESID 15 (F): C 176.028 176.028 177.209 -1.181 RESID 15 (F): CA 62.163 62.163 62.259 -0.096 RESID 15 (F): CB 38.935 38.935 39.098 -0.163 RESID 15 (F): H 6.953 6.953 8.475 -1.522 RESID 16 (H): N 115.032 115.032 120.996 -5.964 RESID 16 (H): HA 4.836 4.836 4.222 0.614 RESID 16 (H): C 176.028 176.028 177.426 -1.398 RESID 16 (H): CA 58.017 58.017 58.366 -0.349 RESID 16 (H): CB 28.281 28.281 29.568 -1.287 RESID 16 (H): H 7.736 7.736 8.826 -1.090 RESID 17 (A): N 123.252 123.252 121.252 2.000 RESID 17 (A): HA 4.048 4.048 3.613 0.435 RESID 17 (A): C 174.507 174.507 179.811 -5.304 RESID 17 (A): CA 53.695 53.695 54.761 -1.066 RESID 17 (A): CB 17.354 17.354 17.867 -0.513 RESID 17 (A): H 8.070 8.070 8.049 0.021 RESID 18 (H): N 113.812 113.812 116.692 -2.880 RESID 18 (H): HA 4.390 4.390 4.252 0.138 RESID 18 (H): C 177.747 177.747 178.640 -0.893 RESID 18 (H): CA 56.935 56.935 59.014 -2.079 RESID 18 (H): CB 32.140 32.140 29.672 2.468 RESID 18 (H): H 7.043 7.043 8.218 -1.175 RESID 19 (S): N 113.634 113.634 115.401 -1.767 RESID 19 (S): HA 3.673 3.673 4.346 -0.673 RESID 19 (S): C 176.511 176.511 177.175 -0.664 RESID 19 (S): CA 60.926 60.926 60.608 0.318 RESID 19 (S): CB 60.919 60.919 62.573 -1.654 RESID 19 (S): H 8.489 8.489 8.308 0.181 RESID 20 (G): N 111.572 111.572 110.014 1.558 RESID 20 (G): C 179.798 179.798 175.545 4.253 RESID 20 (G): CA 45.092 45.092 46.464 -1.372 RESID 20 (G): H 7.734 7.734 8.408 -0.674 RESID 21 (K): N 122.204 122.204 121.075 1.129 RESID 21 (K): HA 3.924 3.924 4.012 -0.088 RESID 21 (K): C 176.162 176.162 177.727 -1.565 RESID 21 (K): CA 59.096 59.096 58.807 0.289 RESID 21 (K): CB 31.900 31.900 32.547 -0.647 RESID 21 (K): H 7.196 7.196 7.755 -0.559 RESID 22 (E): N 115.840 115.840 118.031 -2.191 RESID 22 (E): HA 4.667 4.667 4.435 0.232 RESID 22 (E): C 176.511 176.511 176.383 0.128 RESID 22 (E): CA 53.781 53.781 55.536 -1.755 RESID 22 (E): CB 32.641 32.641 28.973 3.668 RESID 22 (E): H 9.363 9.363 7.760 1.603 RESID 23 (G): N 111.558 111.558 111.269 0.289 RESID 23 (G): CA 45.500 45.500 45.355 0.145 RESID 23 (G): H 7.710 7.710 7.927 -0.217 RESID 24 (D): HA 4.408 4.408 4.383 0.025 RESID 24 (D): C 173.495 173.495 176.854 -3.359 RESID 24 (D): CA 54.717 54.717 55.132 -0.415 RESID 24 (D): CB 42.060 42.060 39.402 2.658 RESID 25 (K): HA 4.287 4.287 3.879 0.408 RESID 25 (K): CA 57.529 57.529 58.954 -1.425 RESID 25 (K): CB 30.909 30.909 32.357 -1.448 RESID 26 (Y): N 119.467 119.467 113.902 5.565 RESID 26 (Y): HA 4.711 4.711 4.392 0.319 RESID 26 (Y): C 179.682 179.682 176.112 3.570 RESID 26 (Y): CA 55.824 55.824 60.097 -4.273 RESID 26 (Y): CB 37.671 37.671 38.478 -0.807 RESID 26 (Y): H 9.377 9.377 8.461 0.916 RESID 27 (K): N 114.770 114.770 118.108 -3.338 RESID 27 (K): HA 5.122 5.122 4.640 0.482 RESID 27 (K): C 178.721 178.721 175.195 3.526 RESID 27 (K): CA 54.727 54.727 54.729 -0.002 RESID 27 (K): CB 38.489 38.489 35.455 3.034 RESID 27 (K): H 7.100 7.100 7.703 -0.603 RESID 28 (L): N 125.858 125.858 126.090 -0.232 RESID 28 (L): HA 5.183 5.183 4.957 0.226 RESID 28 (L): C 177.490 177.490 175.626 1.864 RESID 28 (L): CA 52.333 52.333 53.823 -1.490 RESID 28 (L): CB 42.586 42.586 44.421 -1.835 RESID 28 (L): H 9.750 9.750 8.359 1.391 RESID 29 (S): N 120.926 120.926 119.790 1.136 RESID 29 (S): HA 4.560 4.560 4.779 -0.219 RESID 29 (S): C 178.943 178.943 175.424 3.519 RESID 29 (S): CA 55.907 55.907 55.811 0.096 RESID 29 (S): CB 65.035 65.035 65.449 -0.414 RESID 29 (S): H 9.907 9.907 8.575 1.332 RESID 30 (K): N 120.263 120.263 126.846 -6.583 RESID 30 (K): HA 3.851 3.851 3.951 -0.100 RESID 30 (K): C 175.519 175.519 178.383 -2.864 RESID 30 (K): CA 60.660 60.660 60.228 0.432 RESID 30 (K): CB 31.738 31.738 32.402 -0.664 RESID 30 (K): H 8.838 8.838 8.943 -0.105 RESID 31 (K): N 118.292 118.292 117.530 0.762 RESID 31 (K): HA 3.922 3.922 4.000 -0.078 RESID 31 (K): C 174.664 174.664 178.921 -4.257 RESID 31 (K): CA 59.298 59.298 59.666 -0.368 RESID 31 (K): CB 32.665 32.665 32.218 0.447 RESID 31 (K): H 7.903 7.903 7.754 0.149 RESID 32 (E): N 119.243 119.243 118.598 0.645 RESID 32 (E): HA 3.907 3.907 4.027 -0.120 RESID 32 (E): C 174.836 174.836 178.920 -4.084 RESID 32 (E): CA 58.316 58.316 59.199 -0.883 RESID 32 (E): CB 30.877 30.877 29.528 1.349 RESID 32 (E): H 7.499 7.499 7.433 0.066 RESID 33 (L): N 119.432 119.432 119.488 -0.056 RESID 33 (L): HA 3.918 3.918 4.106 -0.188 RESID 33 (L): C 175.740 175.740 178.016 -2.276 RESID 33 (L): CA 57.269 57.269 57.501 -0.232 RESID 33 (L): CB 40.981 40.981 41.177 -0.196 RESID 33 (L): H 9.062 9.062 8.326 0.736 RESID 34 (K): N 119.090 119.090 120.628 -1.538 RESID 34 (K): HA 3.654 3.654 3.864 -0.210 RESID 34 (K): C 175.916 175.916 178.496 -2.580 RESID 34 (K): CA 60.284 60.284 60.132 0.152 RESID 34 (K): CB 31.400 31.400 32.202 -0.802 RESID 34 (K): H 8.236 8.236 8.442 -0.206 RESID 35 (E): N 117.482 117.482 118.680 -1.198 RESID 35 (E): HA 3.997 3.997 4.031 -0.034 RESID 35 (E): C 174.549 174.549 178.781 -4.232 RESID 35 (E): CA 59.229 59.229 59.092 0.137 RESID 35 (E): CB 28.833 28.833 28.909 -0.076 RESID 35 (E): H 7.734 7.734 7.639 0.095 RESID 36 (L): N 124.601 124.601 119.890 4.711 RESID 36 (L): HA 2.688 2.688 3.846 -1.158 RESID 36 (L): C 174.780 174.780 179.063 -4.283 RESID 36 (L): CA 59.327 59.327 57.809 1.518 RESID 36 (L): CB 41.635 41.635 40.908 0.726 RESID 36 (L): H 8.308 8.308 7.131 1.177 RESID 37 (L): N 118.901 118.901 118.830 0.071 RESID 37 (L): HA 3.733 3.733 3.914 -0.181 RESID 37 (L): C 174.771 174.771 179.246 -4.475 RESID 37 (L): CA 57.913 57.913 58.065 -0.152 RESID 37 (L): CB 41.286 41.286 41.246 0.040 RESID 37 (L): H 8.663 8.663 8.237 0.426 RESID 38 (Q): N 114.582 114.582 118.836 -4.254 RESID 38 (Q): HA 3.957 3.957 4.030 -0.073 RESID 38 (Q): C 175.747 175.747 177.756 -2.009 RESID 38 (Q): CA 58.171 58.171 58.953 -0.782 RESID 38 (Q): CB 28.629 28.629 28.898 -0.269 RESID 38 (Q): H 8.507 8.507 8.221 0.286 RESID 39 (T): N 110.227 110.227 113.389 -3.162 RESID 39 (T): HA 4.252 4.252 3.804 0.448 RESID 39 (T): C 176.966 176.966 175.908 1.058 RESID 39 (T): CA 64.485 64.485 65.512 -1.027 RESID 39 (T): CB 69.254 69.254 68.753 0.501 RESID 39 (T): H 7.845 7.845 8.052 -0.207 RESID 40 (E): N 117.400 117.400 120.318 -2.918 RESID 40 (E): HA 4.150 4.150 4.173 -0.023 RESID 40 (E): C 177.343 177.343 176.708 0.635 RESID 40 (E): CA 56.569 56.569 58.208 -1.639 RESID 40 (E): CB 29.581 29.581 30.013 -0.432 RESID 40 (E): H 8.460 8.460 8.003 0.457 RESID 41 (L): HA 5.027 5.027 4.593 0.434 RESID 41 (L): C 176.458 176.458 177.846 -1.388 RESID 41 (L): CA 52.435 52.435 53.785 -1.350 RESID 41 (L): CB 43.307 43.307 42.313 0.994 RESID 42 (S): N 116.528 116.528 119.662 -3.134 RESID 42 (S): HA 4.062 4.062 4.448 -0.386 RESID 42 (S): CA 61.213 61.213 61.320 -0.107 RESID 42 (S): CB 62.378 62.378 62.990 -0.612 RESID 42 (S): H 8.246 8.246 9.075 -0.829 RESID 43 (G): N 111.367 111.367 108.574 2.793 RESID 43 (G): C 177.750 177.750 175.827 1.923 RESID 43 (G): CA 45.738 45.738 46.321 -0.583 RESID 43 (G): H 8.850 8.850 8.650 0.200 RESID 44 (F): N 122.213 122.213 121.385 0.828 RESID 44 (F): HA 4.363 4.363 4.135 0.228 RESID 44 (F): C 176.428 176.428 177.342 -0.914 RESID 44 (F): CA 59.513 59.513 59.545 -0.032 RESID 44 (F): CB 39.332 39.332 38.175 1.157 RESID 44 (F): H 7.936 7.936 8.093 -0.157 RESID 45 (L): N 119.395 119.395 120.029 -0.634 RESID 45 (L): HA 4.031 4.031 3.426 0.605 RESID 45 (L): C 177.212 177.212 178.233 -1.021 RESID 45 (L): CA 57.368 57.368 56.948 0.420 RESID 45 (L): CB 40.041 40.041 40.886 -0.846 RESID 45 (L): H 8.133 8.133 6.663 1.470 RESID 46 (D): N 117.384 117.384 116.694 0.690 RESID 46 (D): HA 4.382 4.382 4.736 -0.354 RESID 46 (D): C 176.684 176.684 176.696 -0.012 RESID 46 (D): CA 55.312 55.312 54.738 0.574 RESID 46 (D): CB 40.540 40.540 40.460 0.080 RESID 46 (D): H 8.139 8.139 8.273 -0.134 RESID 47 (A): N 121.052 121.052 122.533 -1.481 RESID 47 (A): HA 4.164 4.164 4.076 0.088 RESID 47 (A): CA 52.545 52.545 54.678 -2.133 RESID 47 (A): CB 18.349 18.349 18.561 -0.212 RESID 47 (A): H 7.637 7.637 7.752 -0.115 RESID 48 (Q): N 116.271 116.271 117.074 -0.803 RESID 48 (Q): HA 4.140 4.140 4.003 0.138 RESID 48 (Q): CA 54.979 54.979 58.434 -3.455 RESID 48 (Q): CB 28.071 28.071 28.376 -0.305 RESID 48 (Q): H 7.661 7.661 8.434 -0.773 RESID 49 (K): HA 4.129 4.129 4.084 0.045 RESID 49 (K): C 177.345 177.345 178.150 -0.805 RESID 49 (K): CA 56.247 56.247 58.833 -2.586 RESID 49 (K): CB 31.780 31.780 32.451 -0.671 RESID 50 (D): N 118.526 118.526 118.371 0.155 RESID 50 (D): HA 4.657 4.657 4.848 -0.191 RESID 50 (D): C 177.422 177.422 177.339 0.083 RESID 50 (D): CA 53.834 53.834 54.240 -0.406 RESID 50 (D): CB 41.689 41.689 40.745 0.944 RESID 50 (D): H 7.975 7.975 7.650 0.325 RESID 51 (V): N 120.868 120.868 121.507 -0.639 RESID 51 (V): HA 3.980 3.980 3.694 0.286 RESID 51 (V): C 177.212 177.212 176.895 0.317 RESID 51 (V): CA 63.349 63.349 66.288 -2.939 RESID 51 (V): CB 31.736 31.736 32.147 -0.411 RESID 51 (V): H 8.225 8.225 7.346 0.879 RESID 52 (D): N 121.054 121.054 120.014 1.040 RESID 52 (D): HA 4.778 4.778 4.311 0.467 RESID 52 (D): C 176.912 176.912 177.970 -1.058 RESID 52 (D): CA 53.389 53.389 57.284 -3.895 RESID 52 (D): CB 40.072 40.072 39.883 0.189 RESID 52 (D): H 8.403 8.403 8.598 -0.195 RESID 53 (A): N 123.449 123.449 122.409 1.040 RESID 53 (A): HA 3.937 3.937 4.123 -0.186 RESID 53 (A): C 174.124 174.124 179.550 -5.426 RESID 53 (A): CA 54.963 54.963 54.946 0.017 RESID 53 (A): CB 18.873 18.873 18.171 0.702 RESID 53 (A): H 7.757 7.757 8.036 -0.279 RESID 54 (V): N 116.105 116.105 115.093 1.012 RESID 54 (V): HA 3.458 3.458 3.652 -0.194 RESID 54 (V): C 176.953 176.953 177.118 -0.165 RESID 54 (V): CA 65.895 65.895 66.035 -0.140 RESID 54 (V): CB 30.580 30.580 30.788 -0.208 RESID 54 (V): H 8.281 8.281 7.961 0.320 RESID 55 (D): N 120.466 120.466 121.107 -0.641 RESID 55 (D): HA 4.165 4.165 4.403 -0.238 RESID 55 (D): C 174.997 174.997 178.599 -3.602 RESID 55 (D): CA 57.200 57.200 57.594 -0.394 RESID 55 (D): CB 40.520 40.520 39.855 0.665 RESID 55 (D): H 7.667 7.667 8.200 -0.533 RESID 56 (K): N 119.065 119.065 120.308 -1.243 RESID 56 (K): HA 3.979 3.979 4.071 -0.092 RESID 56 (K): C 174.602 174.602 179.174 -4.572 RESID 56 (K): CA 58.545 58.545 59.371 -0.826 RESID 56 (K): CB 31.600 31.600 32.551 -0.951 RESID 56 (K): H 7.628 7.628 7.322 0.306 RESID 57 (V): N 119.756 119.756 120.420 -0.664 RESID 57 (V): HA 3.727 3.727 3.642 0.085 RESID 57 (V): C 175.782 175.782 177.938 -2.156 RESID 57 (V): CA 65.599 65.599 66.863 -1.264 RESID 57 (V): CB 31.247 31.247 31.922 -0.675 RESID 57 (V): H 7.920 7.920 8.161 -0.241 RESID 58 (M): N 118.541 118.541 119.524 -0.983 RESID 58 (M): HA 3.936 3.936 4.015 -0.079 RESID 58 (M): C 176.330 176.330 177.491 -1.161 RESID 58 (M): CA 58.620 58.620 59.194 -0.574 RESID 58 (M): CB 32.002 32.002 32.467 -0.465 RESID 58 (M): H 8.426 8.426 8.451 -0.025 RESID 59 (K): N 116.084 116.084 119.159 -3.075 RESID 59 (K): HA 3.936 3.936 3.937 -0.000 RESID 59 (K): C 176.918 176.918 178.553 -1.635 RESID 59 (K): CA 58.674 58.674 59.614 -0.939 RESID 59 (K): CB 32.602 32.602 32.383 0.219 RESID 59 (K): H 7.623 7.623 7.814 -0.191 RESID 60 (E): N 117.227 117.227 116.962 0.265 RESID 60 (E): HA 4.055 4.055 4.110 -0.055 RESID 60 (E): C 175.146 175.146 178.380 -3.234 RESID 60 (E): CA 58.031 58.031 58.498 -0.467 RESID 60 (E): CB 29.315 29.315 29.879 -0.564 RESID 60 (E): H 7.592 7.592 7.586 0.006 RESID 61 (L): N 116.051 116.051 119.197 -3.146 RESID 61 (L): HA 4.363 4.363 4.138 0.225 RESID 61 (L): CA 54.859 54.859 56.523 -1.665 RESID 61 (L): CB 43.577 43.577 42.794 0.784 RESID 61 (L): H 8.045 8.045 7.531 0.514 RESID 62 (D): N 116.891 116.891 116.776 0.115 RESID 62 (D): HA 4.700 4.700 4.973 -0.273 RESID 62 (D): C 176.806 176.806 176.438 0.368 RESID 62 (D): CA 53.116 53.116 53.572 -0.456 RESID 62 (D): CB 38.651 38.651 40.729 -2.078 RESID 62 (D): H 8.008 8.008 7.906 0.102 RESID 63 (E): N 129.185 129.185 127.725 1.460 RESID 63 (E): HA 4.054 4.054 4.129 -0.075 RESID 63 (E): C 175.826 175.826 177.542 -1.716 RESID 63 (E): CA 58.318 58.318 58.524 -0.206 RESID 63 (E): CB 30.218 30.218 30.104 0.114 RESID 63 (E): H 8.347 8.347 8.655 -0.308 RESID 64 (N): N 112.618 112.618 114.857 -2.239 RESID 64 (N): HA 4.748 4.748 4.749 -0.001 RESID 64 (N): C 176.855 176.855 175.869 0.986 RESID 64 (N): CA 51.626 51.626 52.398 -0.772 RESID 64 (N): CB 36.873 36.873 38.304 -1.431 RESID 64 (N): H 7.978 7.978 7.931 0.047 RESID 65 (G): N 109.111 109.111 108.662 0.449 RESID 65 (G): C 178.426 178.426 175.113 3.313 RESID 65 (G): CA 47.039 47.039 46.230 0.809 RESID 65 (G): H 7.543 7.543 7.864 -0.321 RESID 66 (D): N 119.205 119.205 119.750 -0.545 RESID 66 (D): HA 4.541 4.541 4.359 0.182 RESID 66 (D): C 176.015 176.015 177.925 -1.910 RESID 66 (D): CA 52.839 52.839 54.627 -1.788 RESID 66 (D): CB 39.876 39.876 41.284 -1.408 RESID 66 (D): H 8.113 8.113 8.401 -0.288 RESID 67 (G): N 113.254 113.254 108.714 4.540 RESID 67 (G): C 180.780 180.780 173.442 7.338 RESID 67 (G): CA 45.213 45.213 44.992 0.221 RESID 67 (G): H 10.267 10.267 9.158 1.109 RESID 68 (E): N 116.975 116.975 119.180 -2.205 RESID 68 (E): HA 4.810 4.810 4.721 0.089 RESID 68 (E): C 178.130 178.130 174.573 3.557 RESID 68 (E): CA 54.130 54.130 54.685 -0.555 RESID 68 (E): CB 35.752 35.752 33.541 2.211 RESID 68 (E): H 7.714 7.714 8.919 -1.205 RESID 69 (V): N 125.146 125.146 121.118 4.028 RESID 69 (V): HA 5.249 5.249 4.614 0.635 RESID 69 (V): C 177.413 177.413 174.820 2.593 RESID 69 (V): CA 60.702 60.702 60.284 0.418 RESID 69 (V): CB 33.487 33.487 32.979 0.508 RESID 69 (V): H 9.389 9.389 7.883 1.506 RESID 70 (D): N 129.202 129.202 125.579 3.623 RESID 70 (D): HA 5.169 5.169 5.019 0.150 RESID 70 (D): C 178.332 178.332 176.900 1.432 RESID 70 (D): CA 52.145 52.145 51.610 0.535 RESID 70 (D): CB 41.097 41.097 44.314 -3.217 RESID 70 (D): H 9.109 9.109 8.212 0.897 RESID 71 (F): N 118.298 118.298 125.035 -6.737 RESID 71 (F): HA 2.927 2.927 3.953 -1.026 RESID 71 (F): C 176.763 176.763 176.860 -0.097 RESID 71 (F): CA 63.051 63.051 61.812 1.240 RESID 71 (F): CB 38.989 38.989 38.855 0.134 RESID 71 (F): H 8.938 8.938 8.738 0.200 RESID 72 (Q): N 116.762 116.762 117.669 -0.907 RESID 72 (Q): HA 3.694 3.694 3.751 -0.057 RESID 72 (Q): C 175.208 175.208 178.142 -2.934 RESID 72 (Q): CA 59.219 59.219 59.354 -0.135 RESID 72 (Q): CB 27.806 27.806 28.252 -0.445 RESID 72 (Q): H 7.997 7.997 8.565 -0.568 RESID 73 (E): N 120.146 120.146 120.145 0.001 RESID 73 (E): HA 4.096 4.096 3.970 0.126 RESID 73 (E): C 174.746 174.746 178.708 -3.962 RESID 73 (E): CA 58.104 58.104 59.348 -1.244 RESID 73 (E): CB 29.846 29.846 29.652 0.194 RESID 73 (E): H 8.289 8.289 7.757 0.532 RESID 74 (Y): N 121.506 121.506 121.422 0.084 RESID 74 (Y): HA 4.113 4.113 4.127 -0.014 RESID 74 (Y): C 176.925 176.925 177.594 -0.669 RESID 74 (Y): CA 59.101 59.101 61.263 -2.162 RESID 74 (Y): CB 37.372 37.372 38.594 -1.222 RESID 74 (Y): H 8.324 8.324 8.310 0.014 RESID 75 (V): N 120.725 120.725 116.751 3.974 RESID 75 (V): HA 2.873 2.873 3.308 -0.435 RESID 75 (V): C 176.738 176.738 177.405 -0.667 RESID 75 (V): CA 65.880 65.880 65.259 0.621 RESID 75 (V): CB 31.000 31.000 30.273 0.727 RESID 75 (V): H 8.074 8.074 8.168 -0.094 RESID 76 (V): N 120.118 120.118 120.744 -0.626 RESID 76 (V): HA 3.420 3.420 3.499 -0.079 RESID 76 (V): C 174.620 174.620 177.899 -3.279 RESID 76 (V): CA 66.409 66.409 66.351 0.058 RESID 76 (V): CB 30.776 30.776 31.428 -0.652 RESID 76 (V): H 7.119 7.119 7.125 -0.006 RESID 77 (L): N 120.709 120.709 120.545 0.164 RESID 77 (L): HA 4.030 4.030 4.032 -0.002 RESID 77 (L): C 175.943 175.943 178.540 -2.597 RESID 77 (L): CA 56.940 56.940 58.171 -1.231 RESID 77 (L): CB 41.108 41.108 41.843 -0.735 RESID 77 (L): H 6.865 6.865 8.013 -1.148 RESID 78 (V): N 116.930 116.930 116.107 0.823 RESID 78 (V): HA 3.140 3.140 3.511 -0.371 RESID 78 (V): C 174.150 174.150 177.321 -3.171 RESID 78 (V): CA 66.378 66.378 65.603 0.775 RESID 78 (V): CB 30.229 30.229 30.340 -0.111 RESID 78 (V): H 7.539 7.539 8.046 -0.507 RESID 79 (A): N 124.551 124.551 122.965 1.586 RESID 79 (A): HA 3.692 3.692 3.899 -0.207 RESID 79 (A): C 175.111 175.111 179.192 -4.081 RESID 79 (A): CA 55.492 55.492 55.188 0.304 RESID 79 (A): CB 17.463 17.463 17.980 -0.517 RESID 79 (A): H 8.918 8.918 8.200 0.718 RESID 80 (A): N 120.223 120.223 120.949 -0.726 RESID 80 (A): HA 4.065 4.065 4.141 -0.076 RESID 80 (A): C 171.473 171.473 179.335 -7.862 RESID 80 (A): CA 54.926 54.926 54.502 0.424 RESID 80 (A): CB 17.426 17.426 18.451 -1.025 RESID 80 (A): H 7.760 7.760 7.706 0.054 RESID 81 (L): N 119.090 119.090 119.949 -0.859 RESID 81 (L): HA 4.088 4.088 3.966 0.122 RESID 81 (L): C 174.008 174.008 178.569 -4.561 RESID 81 (L): CA 57.657 57.657 57.756 -0.099 RESID 81 (L): CB 42.231 42.231 41.663 0.568 RESID 81 (L): H 8.542 8.542 8.069 0.473 RESID 82 (T): N 119.585 119.585 114.086 5.499 RESID 82 (T): HA 4.332 4.332 3.910 0.422 RESID 82 (T): C 176.758 176.758 176.576 0.182 RESID 82 (T): CA 67.286 67.286 66.308 0.978 RESID 82 (T): CB 68.127 68.127 68.621 -0.494 RESID 82 (T): H 8.421 8.421 8.048 0.373 RESID 83 (V): N 121.934 121.934 120.367 1.567 RESID 83 (V): HA 3.715 3.715 3.766 -0.051 RESID 83 (V): C 175.556 175.556 177.873 -2.317 RESID 83 (V): CA 66.903 66.903 65.888 1.015 RESID 83 (V): CB 31.546 31.546 31.305 0.241 RESID 83 (V): H 8.077 8.077 7.449 0.628 RESID 84 (A): N 121.367 121.367 122.585 -1.218 RESID 84 (A): HA 4.201 4.201 4.155 0.046 RESID 84 (A): C 173.936 173.936 179.698 -5.762 RESID 84 (A): CA 55.280 55.280 55.268 0.012 RESID 84 (A): CB 17.607 17.607 17.981 -0.374 RESID 84 (A): H 7.835 7.835 8.250 -0.415 RESID 85 (C): N 116.731 116.731 116.181 0.550 RESID 85 (C): HA 4.237 4.237 3.806 0.431 RESID 85 (C): CA 56.651 56.651 63.870 -7.219 RESID 85 (C): CB 38.970 38.970 27.166 11.804 RESID 85 (C): H 8.244 8.244 8.175 0.069 RESID 86 (N): HA 4.383 4.383 4.472 -0.089 RESID 86 (N): CA 54.979 54.979 56.427 -1.448 RESID 86 (N): CB 40.491 40.491 38.380 2.111 RESID 87 (N): N 120.372 120.372 119.122 1.250 RESID 87 (N): HA 4.397 4.397 4.792 -0.395 RESID 87 (N): CA 54.969 54.969 56.111 -1.142 RESID 87 (N): CB 37.388 37.388 38.340 -0.952 RESID 87 (N): H 7.539 7.539 7.782 -0.243 RESID 88 (F): N 118.684 118.684 119.466 -0.782 RESID 88 (F): HA 4.372 4.372 4.339 0.033 RESID 88 (F): C 177.050 177.050 178.159 -1.109 RESID 88 (F): CA 59.373 59.373 60.659 -1.286 RESID 88 (F): CB 39.019 39.019 38.546 0.473 RESID 88 (F): H 7.862 7.862 8.684 -0.822 RESID 89 (F): N 118.515 118.515 120.570 -2.055 RESID 89 (F): HA 4.288 4.288 3.996 0.292 RESID 89 (F): CA 59.258 59.258 62.025 -2.767 RESID 89 (F): CB 39.232 39.232 38.851 0.381 RESID 89 (F): H 7.898 7.898 7.945 -0.047 RESID 90 (W): N 118.964 118.964 118.143 0.821 RESID 90 (W): HA 4.485 4.485 4.318 0.167 RESID 90 (W): C 174.481 174.481 178.345 -3.864 RESID 90 (W): CA 57.371 57.371 59.206 -1.835 RESID 90 (W): CB 29.276 29.276 29.536 -0.260 RESID 90 (W): H 7.773 7.773 7.660 0.113 RESID 91 (E): N 120.150 120.150 118.913 1.237 RESID 91 (E): HA 4.057 4.057 4.006 0.051 RESID 91 (E): CA 57.977 57.977 57.805 0.172 RESID 91 (E): CB 30.094 30.094 30.012 0.082 RESID 91 (E): H 7.812 7.812 7.665 0.147 RESID 92 (N): HA 4.668 4.668 4.266 0.402 RESID 92 (N): C 175.577 175.577 174.858 0.719 RESID 92 (N): CA 52.806 52.806 53.576 -0.770 RESID 92 (N): CB 38.795 38.795 37.095 1.700 N HA C CA CB H RESID 3 (E): 1.642 0.093 -5.020 1.069 -0.778 0.609 RESID 4 (L): 0.832 0.042 ----- 0.066 0.000 0.806 RESID 5 (E): ----- 0.031 -4.552 -0.034 -0.230 ----- RESID 6 (T): 0.633 -0.032 0.776 -0.317 0.065 0.813 RESID 7 (A): 1.112 -0.009 -5.901 -0.100 -0.788 0.800 RESID 8 (M): 0.411 0.118 -3.277 2.368 -6.274 0.633 RESID 9 (E): -1.400 -0.126 -4.618 -0.080 -0.569 0.063 RESID 10 (T): 3.172 -0.008 0.872 0.502 -1.170 0.116 RESID 11 (L): -2.486 -0.369 ----- 0.424 0.236 0.441 RESID 12 (I): -0.466 0.733 -2.669 -0.230 1.590 -0.129 RESID 13 (N): 2.695 0.044 -3.228 -0.285 -0.826 0.623 RESID 14 (V): 3.503 -0.004 -1.519 -0.526 -0.259 0.737 RESID 15 (F): -4.809 -0.656 -1.181 -0.096 -0.163 -1.522 RESID 16 (H): -5.964 0.614 -1.398 -0.349 -1.287 -1.090 RESID 17 (A): 2.000 0.435 -5.304 -1.066 -0.513 0.021 RESID 18 (H): -2.880 0.138 -0.893 -2.079 2.468 -1.175 RESID 19 (S): -1.767 -0.673 -0.664 0.318 -1.654 0.181 RESID 20 (G): 1.558 ----- 4.253 -1.372 ----- -0.674 RESID 21 (K): 1.129 -0.088 -1.565 0.289 -0.647 -0.559 RESID 22 (E): -2.191 0.232 0.128 -1.755 3.668 1.603 RESID 23 (G): 0.289 ----- ----- 0.145 ----- -0.217 RESID 24 (D): ----- 0.025 -3.359 -0.415 2.658 ----- RESID 25 (K): ----- 0.408 ----- -1.425 -1.448 ----- RESID 26 (Y): 5.565 0.319 3.570 -4.273 -0.807 0.916 RESID 27 (K): -3.338 0.482 3.526 -0.002 3.034 -0.603 RESID 28 (L): -0.232 0.226 1.864 -1.490 -1.835 1.391 RESID 29 (S): 1.136 -0.219 3.519 0.096 -0.414 1.332 RESID 30 (K): -6.583 -0.100 -2.864 0.432 -0.664 -0.105 RESID 31 (K): 0.762 -0.078 -4.257 -0.368 0.447 0.149 RESID 32 (E): 0.645 -0.120 -4.084 -0.883 1.349 0.066 RESID 33 (L): -0.056 -0.188 -2.276 -0.232 -0.196 0.736 RESID 34 (K): -1.538 -0.210 -2.580 0.152 -0.802 -0.206 RESID 35 (E): -1.198 -0.034 -4.232 0.137 -0.076 0.095 RESID 36 (L): 4.711 -1.158 -4.283 1.518 0.726 1.177 RESID 37 (L): 0.071 -0.181 -4.475 -0.152 0.040 0.426 RESID 38 (Q): -4.254 -0.073 -2.009 -0.782 -0.269 0.286 RESID 39 (T): -3.162 0.448 1.058 -1.027 0.501 -0.207 RESID 40 (E): -2.918 -0.023 0.635 -1.639 -0.432 0.457 RESID 41 (L): ----- 0.434 -1.388 -1.350 0.994 ----- RESID 42 (S): -3.134 -0.386 ----- -0.107 -0.612 -0.829 RESID 43 (G): 2.793 ----- 1.923 -0.583 ----- 0.200 RESID 44 (F): 0.828 0.228 -0.914 -0.032 1.157 -0.157 RESID 45 (L): -0.634 0.605 -1.021 0.420 -0.846 1.470 RESID 46 (D): 0.690 -0.354 -0.012 0.574 0.080 -0.134 RESID 47 (A): -1.481 0.088 ----- -2.133 -0.212 -0.115 RESID 48 (Q): -0.803 0.138 ----- -3.455 -0.305 -0.773 RESID 49 (K): ----- 0.045 -0.805 -2.586 -0.671 ----- RESID 50 (D): 0.155 -0.191 0.083 -0.406 0.944 0.325 RESID 51 (V): -0.639 0.286 0.317 -2.939 -0.411 0.879 RESID 52 (D): 1.040 0.467 -1.058 -3.895 0.189 -0.195 RESID 53 (A): 1.040 -0.186 -5.426 0.017 0.702 -0.279 RESID 54 (V): 1.012 -0.194 -0.165 -0.140 -0.208 0.320 RESID 55 (D): -0.641 -0.238 -3.602 -0.394 0.665 -0.533 RESID 56 (K): -1.243 -0.092 -4.572 -0.826 -0.951 0.306 RESID 57 (V): -0.664 0.085 -2.156 -1.264 -0.675 -0.241 RESID 58 (M): -0.983 -0.079 -1.161 -0.574 -0.465 -0.025 RESID 59 (K): -3.075 -0.000 -1.635 -0.939 0.219 -0.191 RESID 60 (E): 0.265 -0.055 -3.234 -0.467 -0.564 0.006 RESID 61 (L): -3.146 0.225 ----- -1.665 0.784 0.514 RESID 62 (D): 0.115 -0.273 0.368 -0.456 -2.078 0.102 RESID 63 (E): 1.460 -0.075 -1.716 -0.206 0.114 -0.308 RESID 64 (N): -2.239 -0.001 0.986 -0.772 -1.431 0.047 RESID 65 (G): 0.449 ----- 3.313 0.809 ----- -0.321 RESID 66 (D): -0.545 0.182 -1.910 -1.788 -1.408 -0.288 RESID 67 (G): 4.540 ----- 7.338 0.221 ----- 1.109 RESID 68 (E): -2.205 0.089 3.557 -0.555 2.211 -1.205 RESID 69 (V): 4.028 0.635 2.593 0.418 0.508 1.506 RESID 70 (D): 3.623 0.150 1.432 0.535 -3.217 0.897 RESID 71 (F): -6.737 -1.026 -0.097 1.240 0.134 0.200 RESID 72 (Q): -0.907 -0.057 -2.934 -0.135 -0.445 -0.568 RESID 73 (E): 0.001 0.126 -3.962 -1.244 0.194 0.532 RESID 74 (Y): 0.084 -0.014 -0.669 -2.162 -1.222 0.014 RESID 75 (V): 3.974 -0.435 -0.667 0.621 0.727 -0.094 RESID 76 (V): -0.626 -0.079 -3.279 0.058 -0.652 -0.006 RESID 77 (L): 0.164 -0.002 -2.597 -1.231 -0.735 -1.148 RESID 78 (V): 0.823 -0.371 -3.171 0.775 -0.111 -0.507 RESID 79 (A): 1.586 -0.207 -4.081 0.304 -0.517 0.718 RESID 80 (A): -0.726 -0.076 -7.862 0.424 -1.025 0.054 RESID 81 (L): -0.859 0.122 -4.561 -0.099 0.568 0.473 RESID 82 (T): 5.499 0.422 0.182 0.978 -0.494 0.373 RESID 83 (V): 1.567 -0.051 -2.317 1.015 0.241 0.628 RESID 84 (A): -1.218 0.046 -5.762 0.012 -0.374 -0.415 RESID 85 (C): 0.550 0.431 ----- -7.219 11.804 0.069 RESID 86 (N): ----- -0.089 ----- -1.448 2.111 ----- RESID 87 (N): 1.250 -0.395 ----- -1.142 -0.952 -0.243 RESID 88 (F): -0.782 0.033 -1.109 -1.286 0.473 -0.822 RESID 89 (F): -2.055 0.292 ----- -2.767 0.381 -0.047 RESID 90 (W): 0.821 0.167 -3.864 -1.835 -0.260 0.113 RESID 91 (E): 1.237 0.051 ----- 0.172 0.082 0.147 RESID 92 (N): ----- 0.402 0.719 -0.770 1.700 ----- DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 84 Average Difference: 0.101 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 96 Average Difference: -0.033 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 3.112 ppm Count: 78 Average Difference: 1.391 +/- 2.802 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 91 Average Difference: 0.601 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.814 ppm Count: 86 Average Difference: -0.011 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 84 Average Difference: -0.121 +/- 0.646 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 116.722 1.512 RESID 2 (S): HA 4.750 4.750 4.787 -0.037 RESID 2 (S): C 178.105 178.105 175.555 2.550 RESID 2 (S): CA 57.133 57.133 57.218 -0.085 RESID 2 (S): CB 64.624 64.624 65.321 -0.697 RESID 2 (S): H 9.007 9.007 8.488 0.519 RESID 3 (E): N 123.466 123.466 126.075 -2.609 RESID 3 (E): HA 4.139 4.139 4.063 0.076 RESID 3 (E): C 173.854 173.854 178.078 -4.224 RESID 3 (E): CA 60.110 60.110 59.118 0.992 RESID 3 (E): CB 28.900 28.900 29.578 -0.678 RESID 3 (E): H 9.436 9.436 9.031 0.405 RESID 4 (L): N 119.878 119.878 119.915 -0.037 RESID 4 (L): HA 4.086 4.086 4.019 0.067 RESID 4 (L): CA 57.909 57.909 57.967 -0.058 RESID 4 (L): CB 41.405 41.405 42.081 -0.676 RESID 4 (L): H 8.891 8.891 7.602 1.289 RESID 5 (E): HA 4.011 4.011 3.998 0.013 RESID 5 (E): C 173.709 173.709 178.872 -5.163 RESID 5 (E): CA 59.596 59.596 59.516 0.080 RESID 5 (E): CB 29.055 29.055 29.415 -0.360 RESID 6 (T): N 116.614 116.614 116.050 0.564 RESID 6 (T): HA 4.019 4.019 4.070 -0.051 RESID 6 (T): C 176.965 176.965 176.219 0.746 RESID 6 (T): CA 66.175 66.175 66.481 -0.306 RESID 6 (T): CB 68.280 68.280 68.738 -0.458 RESID 6 (T): H 8.316 8.316 7.505 0.811 RESID 7 (A): N 126.118 126.118 125.072 1.046 RESID 7 (A): HA 4.136 4.136 4.114 0.022 RESID 7 (A): C 173.544 173.544 179.636 -6.092 RESID 7 (A): CA 54.838 54.838 55.108 -0.271 RESID 7 (A): CB 17.450 17.450 18.223 -0.773 RESID 7 (A): H 8.167 8.167 7.847 0.320 RESID 8 (M): N 117.610 117.610 116.826 0.784 RESID 8 (M): HA 4.174 4.174 4.061 0.113 RESID 8 (M): C 175.513 175.513 178.779 -3.266 RESID 8 (M): CA 61.988 61.988 59.446 2.542 RESID 8 (M): CB 26.277 26.277 32.570 -6.293 RESID 8 (M): H 8.286 8.286 7.588 0.698 RESID 9 (E): N 117.751 117.751 118.594 -0.843 RESID 9 (E): HA 3.920 3.920 4.042 -0.122 RESID 9 (E): C 174.479 174.479 179.024 -4.545 RESID 9 (E): CA 59.419 59.419 59.494 -0.075 RESID 9 (E): CB 29.014 29.014 29.603 -0.589 RESID 9 (E): H 8.055 8.055 7.723 0.332 RESID 10 (T): N 117.936 117.936 114.584 3.352 RESID 10 (T): HA 4.083 4.083 4.062 0.021 RESID 10 (T): C 177.781 177.781 176.832 0.949 RESID 10 (T): CA 66.869 66.869 66.201 0.668 RESID 10 (T): CB 67.663 67.663 68.728 -1.065 RESID 10 (T): H 8.398 8.398 8.268 0.130 RESID 11 (L): N 119.632 119.632 121.863 -2.231 RESID 11 (L): HA 3.956 3.956 4.248 -0.292 RESID 11 (L): CA 58.868 58.868 58.404 0.464 RESID 11 (L): CB 41.597 41.597 41.113 0.484 RESID 11 (L): H 8.134 8.134 7.593 0.541 RESID 12 (I): N 119.532 119.532 120.157 -0.625 RESID 12 (I): HA 3.968 3.968 3.027 0.941 RESID 12 (I): C 175.378 175.378 177.922 -2.544 RESID 12 (I): CA 65.372 65.372 65.494 -0.122 RESID 12 (I): CB 38.932 38.932 37.287 1.645 RESID 12 (I): H 7.751 7.751 7.712 0.039 RESID 13 (N): N 121.617 121.617 118.956 2.661 RESID 13 (N): HA 4.527 4.527 4.590 -0.063 RESID 13 (N): C 174.457 174.457 178.007 -3.550 RESID 13 (N): CA 56.060 56.060 56.305 -0.245 RESID 13 (N): CB 37.657 37.657 37.902 -0.245 RESID 13 (N): H 9.012 9.012 8.246 0.766 RESID 14 (V): N 120.538 120.538 120.254 0.284 RESID 14 (V): HA 3.815 3.815 3.452 0.363 RESID 14 (V): C 176.194 176.194 177.470 -1.276 RESID 14 (V): CA 66.080 66.080 66.723 -0.643 RESID 14 (V): CB 31.571 31.571 31.411 0.160 RESID 14 (V): H 8.951 8.951 8.317 0.634 RESID 15 (F): N 117.397 117.397 121.581 -4.184 RESID 15 (F): HA 3.469 3.469 3.959 -0.490 RESID 15 (F): C 176.028 176.028 177.799 -1.771 RESID 15 (F): CA 62.163 62.163 61.592 0.571 RESID 15 (F): CB 38.935 38.935 38.978 -0.043 RESID 15 (F): H 6.953 6.953 8.408 -1.455 RESID 16 (H): N 115.032 115.032 117.859 -2.827 RESID 16 (H): HA 4.836 4.836 4.212 0.624 RESID 16 (H): C 176.028 176.028 177.817 -1.789 RESID 16 (H): CA 58.017 58.017 59.732 -1.715 RESID 16 (H): CB 28.281 28.281 29.500 -1.219 RESID 16 (H): H 7.736 7.736 8.331 -0.595 RESID 17 (A): N 123.252 123.252 121.763 1.489 RESID 17 (A): HA 4.048 4.048 4.008 0.040 RESID 17 (A): C 174.507 174.507 179.685 -5.178 RESID 17 (A): CA 53.695 53.695 55.047 -1.352 RESID 17 (A): CB 17.354 17.354 18.101 -0.747 RESID 17 (A): H 8.070 8.070 8.236 -0.166 RESID 18 (H): N 113.812 113.812 117.173 -3.361 RESID 18 (H): HA 4.390 4.390 4.197 0.193 RESID 18 (H): C 177.747 177.747 178.613 -0.866 RESID 18 (H): CA 56.935 56.935 58.031 -1.096 RESID 18 (H): CB 32.140 32.140 29.867 2.273 RESID 18 (H): H 7.043 7.043 8.175 -1.132 RESID 19 (S): N 113.634 113.634 116.767 -3.133 RESID 19 (S): HA 3.673 3.673 4.145 -0.472 RESID 19 (S): C 176.511 176.511 176.747 -0.236 RESID 19 (S): CA 60.926 60.926 61.454 -0.528 RESID 19 (S): CB 60.919 60.919 62.731 -1.812 RESID 19 (S): H 8.489 8.489 8.322 0.167 RESID 20 (G): N 111.572 111.572 109.025 2.547 RESID 20 (G): C 179.798 179.798 175.399 4.399 RESID 20 (G): CA 45.092 45.092 46.414 -1.322 RESID 20 (G): H 7.734 7.734 8.211 -0.477 RESID 21 (K): N 122.204 122.204 121.590 0.614 RESID 21 (K): HA 3.924 3.924 4.070 -0.146 RESID 21 (K): C 176.162 176.162 177.059 -0.897 RESID 21 (K): CA 59.096 59.096 58.575 0.521 RESID 21 (K): CB 31.900 31.900 32.723 -0.823 RESID 21 (K): H 7.196 7.196 7.751 -0.555 RESID 22 (E): N 115.840 115.840 118.545 -2.705 RESID 22 (E): HA 4.667 4.667 4.514 0.153 RESID 22 (E): C 176.511 176.511 175.747 0.764 RESID 22 (E): CA 53.781 53.781 55.115 -1.334 RESID 22 (E): CB 32.641 32.641 29.373 3.268 RESID 22 (E): H 9.363 9.363 7.655 1.708 RESID 23 (G): N 111.558 111.558 110.204 1.354 RESID 23 (G): CA 45.500 45.500 45.361 0.139 RESID 23 (G): H 7.710 7.710 8.038 -0.328 RESID 24 (D): HA 4.408 4.408 4.289 0.119 RESID 24 (D): C 173.495 173.495 177.030 -3.535 RESID 24 (D): CA 54.717 54.717 54.778 -0.061 RESID 24 (D): CB 42.060 42.060 39.519 2.541 RESID 25 (K): HA 4.287 4.287 3.898 0.389 RESID 25 (K): CA 57.529 57.529 59.225 -1.696 RESID 25 (K): CB 30.909 30.909 32.560 -1.651 RESID 26 (Y): N 119.467 119.467 114.589 4.878 RESID 26 (Y): HA 4.711 4.711 4.708 0.003 RESID 26 (Y): C 179.682 179.682 176.160 3.522 RESID 26 (Y): CA 55.824 55.824 57.437 -1.613 RESID 26 (Y): CB 37.671 37.671 38.063 -0.392 RESID 26 (Y): H 9.377 9.377 8.007 1.370 RESID 27 (K): N 114.770 114.770 118.728 -3.958 RESID 27 (K): HA 5.122 5.122 4.709 0.413 RESID 27 (K): C 178.721 178.721 175.519 3.202 RESID 27 (K): CA 54.727 54.727 54.899 -0.172 RESID 27 (K): CB 38.489 38.489 35.607 2.882 RESID 27 (K): H 7.100 7.100 7.654 -0.554 RESID 28 (L): N 125.858 125.858 126.115 -0.257 RESID 28 (L): HA 5.183 5.183 4.806 0.377 RESID 28 (L): C 177.490 177.490 176.585 0.905 RESID 28 (L): CA 52.333 52.333 54.045 -1.712 RESID 28 (L): CB 42.586 42.586 44.174 -1.588 RESID 28 (L): H 9.750 9.750 8.205 1.545 RESID 29 (S): N 120.926 120.926 116.425 4.501 RESID 29 (S): HA 4.560 4.560 4.764 -0.204 RESID 29 (S): C 178.943 178.943 174.930 4.013 RESID 29 (S): CA 55.907 55.907 57.013 -1.106 RESID 29 (S): CB 65.035 65.035 65.663 -0.628 RESID 29 (S): H 9.907 9.907 8.571 1.336 RESID 30 (K): N 120.263 120.263 125.228 -4.965 RESID 30 (K): HA 3.851 3.851 3.868 -0.017 RESID 30 (K): C 175.519 175.519 178.195 -2.676 RESID 30 (K): CA 60.660 60.660 60.582 0.078 RESID 30 (K): CB 31.738 31.738 32.329 -0.591 RESID 30 (K): H 8.838 8.838 8.974 -0.136 RESID 31 (K): N 118.292 118.292 117.684 0.608 RESID 31 (K): HA 3.922 3.922 4.017 -0.095 RESID 31 (K): C 174.664 174.664 179.214 -4.550 RESID 31 (K): CA 59.298 59.298 59.635 -0.337 RESID 31 (K): CB 32.665 32.665 31.785 0.881 RESID 31 (K): H 7.903 7.903 8.570 -0.667 RESID 32 (E): N 119.243 119.243 119.261 -0.018 RESID 32 (E): HA 3.907 3.907 3.977 -0.070 RESID 32 (E): C 174.836 174.836 178.962 -4.126 RESID 32 (E): CA 58.316 58.316 59.154 -0.838 RESID 32 (E): CB 30.877 30.877 29.626 1.251 RESID 32 (E): H 7.499 7.499 7.480 0.019 RESID 33 (L): N 119.432 119.432 119.266 0.166 RESID 33 (L): HA 3.918 3.918 4.172 -0.254 RESID 33 (L): C 175.740 175.740 177.954 -2.214 RESID 33 (L): CA 57.269 57.269 57.176 0.093 RESID 33 (L): CB 40.981 40.981 41.021 -0.040 RESID 33 (L): H 9.062 9.062 8.316 0.746 RESID 34 (K): N 119.090 119.090 120.773 -1.683 RESID 34 (K): HA 3.654 3.654 3.837 -0.183 RESID 34 (K): C 175.916 175.916 178.341 -2.425 RESID 34 (K): CA 60.284 60.284 60.274 0.010 RESID 34 (K): CB 31.400 31.400 32.047 -0.647 RESID 34 (K): H 8.236 8.236 8.502 -0.266 RESID 35 (E): N 117.482 117.482 119.171 -1.689 RESID 35 (E): HA 3.997 3.997 3.994 0.003 RESID 35 (E): C 174.549 174.549 178.683 -4.134 RESID 35 (E): CA 59.229 59.229 59.455 -0.226 RESID 35 (E): CB 28.833 28.833 29.338 -0.505 RESID 35 (E): H 7.734 7.734 7.648 0.086 RESID 36 (L): N 124.601 124.601 119.558 5.043 RESID 36 (L): HA 2.688 2.688 4.057 -1.369 RESID 36 (L): C 174.780 174.780 179.160 -4.380 RESID 36 (L): CA 59.327 59.327 57.965 1.361 RESID 36 (L): CB 41.635 41.635 41.218 0.417 RESID 36 (L): H 8.308 8.308 7.404 0.904 RESID 37 (L): N 118.901 118.901 118.691 0.210 RESID 37 (L): HA 3.733 3.733 3.999 -0.266 RESID 37 (L): C 174.771 174.771 179.424 -4.653 RESID 37 (L): CA 57.913 57.913 57.898 0.015 RESID 37 (L): CB 41.286 41.286 41.271 0.015 RESID 37 (L): H 8.663 8.663 8.350 0.313 RESID 38 (Q): N 114.582 114.582 118.291 -3.709 RESID 38 (Q): HA 3.957 3.957 3.978 -0.021 RESID 38 (Q): C 175.747 175.747 177.706 -1.959 RESID 38 (Q): CA 58.171 58.171 58.917 -0.746 RESID 38 (Q): CB 28.629 28.629 28.803 -0.174 RESID 38 (Q): H 8.507 8.507 8.156 0.351 RESID 39 (T): N 110.227 110.227 113.783 -3.556 RESID 39 (T): HA 4.252 4.252 3.839 0.413 RESID 39 (T): C 176.966 176.966 176.134 0.832 RESID 39 (T): CA 64.485 64.485 65.505 -1.020 RESID 39 (T): CB 69.254 69.254 68.878 0.376 RESID 39 (T): H 7.845 7.845 7.829 0.016 RESID 40 (E): N 117.400 117.400 119.514 -2.114 RESID 40 (E): HA 4.150 4.150 4.170 -0.020 RESID 40 (E): C 177.343 177.343 176.999 0.344 RESID 40 (E): CA 56.569 56.569 58.507 -1.938 RESID 40 (E): CB 29.581 29.581 30.195 -0.614 RESID 40 (E): H 8.460 8.460 8.005 0.455 RESID 41 (L): HA 5.027 5.027 4.644 0.383 RESID 41 (L): C 176.458 176.458 177.964 -1.506 RESID 41 (L): CA 52.435 52.435 53.889 -1.454 RESID 41 (L): CB 43.307 43.307 42.363 0.944 RESID 42 (S): N 116.528 116.528 120.633 -4.105 RESID 42 (S): HA 4.062 4.062 4.421 -0.359 RESID 42 (S): CA 61.213 61.213 61.601 -0.388 RESID 42 (S): CB 62.378 62.378 62.949 -0.571 RESID 42 (S): H 8.246 8.246 9.092 -0.846 RESID 43 (G): N 111.367 111.367 109.538 1.829 RESID 43 (G): C 177.750 177.750 175.768 1.982 RESID 43 (G): CA 45.738 45.738 46.452 -0.714 RESID 43 (G): H 8.850 8.850 8.679 0.171 RESID 44 (F): N 122.213 122.213 121.546 0.667 RESID 44 (F): HA 4.363 4.363 4.121 0.242 RESID 44 (F): C 176.428 176.428 177.344 -0.916 RESID 44 (F): CA 59.513 59.513 59.579 -0.066 RESID 44 (F): CB 39.332 39.332 38.187 1.145 RESID 44 (F): H 7.936 7.936 8.073 -0.137 RESID 45 (L): N 119.395 119.395 119.851 -0.456 RESID 45 (L): HA 4.031 4.031 3.372 0.659 RESID 45 (L): C 177.212 177.212 178.373 -1.161 RESID 45 (L): CA 57.368 57.368 56.899 0.469 RESID 45 (L): CB 40.041 40.041 40.841 -0.800 RESID 45 (L): H 8.133 8.133 6.699 1.434 RESID 46 (D): N 117.384 117.384 116.934 0.450 RESID 46 (D): HA 4.382 4.382 4.685 -0.303 RESID 46 (D): C 176.684 176.684 177.083 -0.399 RESID 46 (D): CA 55.312 55.312 54.941 0.371 RESID 46 (D): CB 40.540 40.540 40.377 0.163 RESID 46 (D): H 8.139 8.139 8.202 -0.063 RESID 47 (A): N 121.052 121.052 122.639 -1.587 RESID 47 (A): HA 4.164 4.164 4.045 0.119 RESID 47 (A): CA 52.545 52.545 54.587 -2.042 RESID 47 (A): CB 18.349 18.349 18.607 -0.258 RESID 47 (A): H 7.637 7.637 7.730 -0.093 RESID 48 (Q): N 116.271 116.271 118.076 -1.805 RESID 48 (Q): HA 4.140 4.140 4.017 0.123 RESID 48 (Q): CA 54.979 54.979 58.687 -3.708 RESID 48 (Q): CB 28.071 28.071 28.328 -0.257 RESID 48 (Q): H 7.661 7.661 8.361 -0.700 RESID 49 (K): HA 4.129 4.129 4.094 0.035 RESID 49 (K): C 177.345 177.345 178.393 -1.048 RESID 49 (K): CA 56.247 56.247 58.634 -2.387 RESID 49 (K): CB 31.780 31.780 32.381 -0.601 RESID 50 (D): N 118.526 118.526 118.724 -0.198 RESID 50 (D): HA 4.657 4.657 4.803 -0.146 RESID 50 (D): C 177.422 177.422 177.460 -0.038 RESID 50 (D): CA 53.834 53.834 54.156 -0.322 RESID 50 (D): CB 41.689 41.689 40.790 0.899 RESID 50 (D): H 7.975 7.975 7.796 0.179 RESID 51 (V): N 120.868 120.868 121.286 -0.418 RESID 51 (V): HA 3.980 3.980 3.679 0.301 RESID 51 (V): C 177.212 177.212 177.016 0.196 RESID 51 (V): CA 63.349 63.349 65.951 -2.602 RESID 51 (V): CB 31.736 31.736 31.960 -0.224 RESID 51 (V): H 8.225 8.225 7.317 0.908 RESID 52 (D): N 121.054 121.054 120.135 0.919 RESID 52 (D): HA 4.778 4.778 4.365 0.413 RESID 52 (D): C 176.912 176.912 178.057 -1.145 RESID 52 (D): CA 53.389 53.389 56.952 -3.563 RESID 52 (D): CB 40.072 40.072 40.394 -0.322 RESID 52 (D): H 8.403 8.403 8.526 -0.123 RESID 53 (A): N 123.449 123.449 122.085 1.364 RESID 53 (A): HA 3.937 3.937 4.103 -0.166 RESID 53 (A): C 174.124 174.124 179.595 -5.471 RESID 53 (A): CA 54.963 54.963 54.879 0.084 RESID 53 (A): CB 18.873 18.873 18.160 0.713 RESID 53 (A): H 7.757 7.757 8.000 -0.243 RESID 54 (V): N 116.105 116.105 115.329 0.776 RESID 54 (V): HA 3.458 3.458 3.660 -0.202 RESID 54 (V): C 176.953 176.953 177.091 -0.138 RESID 54 (V): CA 65.895 65.895 65.996 -0.101 RESID 54 (V): CB 30.580 30.580 30.977 -0.397 RESID 54 (V): H 8.281 8.281 7.915 0.366 RESID 55 (D): N 120.466 120.466 120.658 -0.192 RESID 55 (D): HA 4.165 4.165 4.411 -0.246 RESID 55 (D): C 174.997 174.997 179.103 -4.106 RESID 55 (D): CA 57.200 57.200 57.102 0.098 RESID 55 (D): CB 40.520 40.520 40.627 -0.106 RESID 55 (D): H 7.667 7.667 8.151 -0.484 RESID 56 (K): N 119.065 119.065 120.130 -1.065 RESID 56 (K): HA 3.979 3.979 4.051 -0.072 RESID 56 (K): C 174.602 174.602 179.044 -4.442 RESID 56 (K): CA 58.545 58.545 59.165 -0.620 RESID 56 (K): CB 31.600 31.600 32.595 -0.995 RESID 56 (K): H 7.628 7.628 7.353 0.275 RESID 57 (V): N 119.756 119.756 119.656 0.100 RESID 57 (V): HA 3.727 3.727 3.657 0.070 RESID 57 (V): C 175.782 175.782 178.116 -2.334 RESID 57 (V): CA 65.599 65.599 66.102 -0.503 RESID 57 (V): CB 31.247 31.247 31.966 -0.719 RESID 57 (V): H 7.920 7.920 8.166 -0.246 RESID 58 (M): N 118.541 118.541 119.000 -0.459 RESID 58 (M): HA 3.936 3.936 4.184 -0.248 RESID 58 (M): C 176.330 176.330 177.290 -0.960 RESID 58 (M): CA 58.620 58.620 57.787 0.833 RESID 58 (M): CB 32.002 32.002 32.021 -0.019 RESID 58 (M): H 8.426 8.426 8.415 0.011 RESID 59 (K): N 116.084 116.084 117.928 -1.844 RESID 59 (K): HA 3.936 3.936 3.974 -0.038 RESID 59 (K): C 176.918 176.918 178.061 -1.143 RESID 59 (K): CA 58.674 58.674 59.454 -0.780 RESID 59 (K): CB 32.602 32.602 31.917 0.685 RESID 59 (K): H 7.623 7.623 7.503 0.120 RESID 60 (E): N 117.227 117.227 116.552 0.675 RESID 60 (E): HA 4.055 4.055 4.161 -0.106 RESID 60 (E): C 175.146 175.146 178.310 -3.164 RESID 60 (E): CA 58.031 58.031 57.683 0.348 RESID 60 (E): CB 29.315 29.315 29.628 -0.313 RESID 60 (E): H 7.592 7.592 7.642 -0.050 RESID 61 (L): N 116.051 116.051 117.839 -1.788 RESID 61 (L): HA 4.363 4.363 4.164 0.199 RESID 61 (L): CA 54.859 54.859 56.821 -1.962 RESID 61 (L): CB 43.577 43.577 42.343 1.234 RESID 61 (L): H 8.045 8.045 7.348 0.697 RESID 62 (D): N 116.891 116.891 117.435 -0.544 RESID 62 (D): HA 4.700 4.700 4.852 -0.152 RESID 62 (D): C 176.806 176.806 176.343 0.463 RESID 62 (D): CA 53.116 53.116 53.515 -0.399 RESID 62 (D): CB 38.651 38.651 40.009 -1.358 RESID 62 (D): H 8.008 8.008 8.035 -0.027 RESID 63 (E): N 129.185 129.185 125.383 3.802 RESID 63 (E): HA 4.054 4.054 4.059 -0.005 RESID 63 (E): C 175.826 175.826 177.883 -2.057 RESID 63 (E): CA 58.318 58.318 58.554 -0.236 RESID 63 (E): CB 30.218 30.218 29.945 0.273 RESID 63 (E): H 8.347 8.347 8.205 0.142 RESID 64 (N): N 112.618 112.618 116.222 -3.604 RESID 64 (N): HA 4.748 4.748 4.526 0.222 RESID 64 (N): C 176.855 176.855 176.138 0.717 RESID 64 (N): CA 51.626 51.626 54.421 -2.795 RESID 64 (N): CB 36.873 36.873 38.908 -2.035 RESID 64 (N): H 7.978 7.978 7.788 0.190 RESID 65 (G): N 109.111 109.111 106.872 2.239 RESID 65 (G): C 178.426 178.426 174.730 3.696 RESID 65 (G): CA 47.039 47.039 45.550 1.489 RESID 65 (G): H 7.543 7.543 8.407 -0.864 RESID 66 (D): N 119.205 119.205 121.916 -2.711 RESID 66 (D): HA 4.541 4.541 4.481 0.060 RESID 66 (D): C 176.015 176.015 177.782 -1.767 RESID 66 (D): CA 52.839 52.839 54.308 -1.469 RESID 66 (D): CB 39.876 39.876 40.906 -1.030 RESID 66 (D): H 8.113 8.113 8.036 0.077 RESID 67 (G): N 113.254 113.254 108.297 4.957 RESID 67 (G): C 180.780 180.780 173.566 7.214 RESID 67 (G): CA 45.213 45.213 44.961 0.253 RESID 67 (G): H 10.267 10.267 9.203 1.064 RESID 68 (E): N 116.975 116.975 119.299 -2.324 RESID 68 (E): HA 4.810 4.810 4.716 0.094 RESID 68 (E): C 178.130 178.130 174.578 3.552 RESID 68 (E): CA 54.130 54.130 54.450 -0.320 RESID 68 (E): CB 35.752 35.752 33.537 2.215 RESID 68 (E): H 7.714 7.714 8.928 -1.214 RESID 69 (V): N 125.146 125.146 120.476 4.670 RESID 69 (V): HA 5.249 5.249 4.825 0.424 RESID 69 (V): C 177.413 177.413 175.072 2.341 RESID 69 (V): CA 60.702 60.702 60.226 0.476 RESID 69 (V): CB 33.487 33.487 32.786 0.701 RESID 69 (V): H 9.389 9.389 8.090 1.299 RESID 70 (D): N 129.202 129.202 124.256 4.946 RESID 70 (D): HA 5.169 5.169 5.117 0.052 RESID 70 (D): C 178.332 178.332 176.850 1.482 RESID 70 (D): CA 52.145 52.145 51.782 0.363 RESID 70 (D): CB 41.097 41.097 44.576 -3.479 RESID 70 (D): H 9.109 9.109 8.759 0.350 RESID 71 (F): N 118.298 118.298 123.405 -5.107 RESID 71 (F): HA 2.927 2.927 3.954 -1.027 RESID 71 (F): C 176.763 176.763 176.735 0.028 RESID 71 (F): CA 63.051 63.051 61.708 1.343 RESID 71 (F): CB 38.989 38.989 38.883 0.106 RESID 71 (F): H 8.938 8.938 8.959 -0.021 RESID 72 (Q): N 116.762 116.762 116.749 0.013 RESID 72 (Q): HA 3.694 3.694 3.764 -0.070 RESID 72 (Q): C 175.208 175.208 178.466 -3.258 RESID 72 (Q): CA 59.219 59.219 59.280 -0.061 RESID 72 (Q): CB 27.806 27.806 28.303 -0.497 RESID 72 (Q): H 7.997 7.997 8.938 -0.941 RESID 73 (E): N 120.146 120.146 120.434 -0.288 RESID 73 (E): HA 4.096 4.096 4.021 0.075 RESID 73 (E): C 174.746 174.746 178.704 -3.958 RESID 73 (E): CA 58.104 58.104 59.414 -1.310 RESID 73 (E): CB 29.846 29.846 29.587 0.259 RESID 73 (E): H 8.289 8.289 7.597 0.692 RESID 74 (Y): N 121.506 121.506 121.247 0.259 RESID 74 (Y): HA 4.113 4.113 4.123 -0.010 RESID 74 (Y): C 176.925 176.925 177.533 -0.608 RESID 74 (Y): CA 59.101 59.101 61.339 -2.238 RESID 74 (Y): CB 37.372 37.372 38.682 -1.310 RESID 74 (Y): H 8.324 8.324 8.515 -0.191 RESID 75 (V): N 120.725 120.725 116.229 4.496 RESID 75 (V): HA 2.873 2.873 3.125 -0.252 RESID 75 (V): C 176.738 176.738 177.207 -0.469 RESID 75 (V): CA 65.880 65.880 66.124 -0.244 RESID 75 (V): CB 31.000 31.000 30.940 0.060 RESID 75 (V): H 8.074 8.074 8.169 -0.095 RESID 76 (V): N 120.118 120.118 120.501 -0.383 RESID 76 (V): HA 3.420 3.420 3.575 -0.155 RESID 76 (V): C 174.620 174.620 178.154 -3.534 RESID 76 (V): CA 66.409 66.409 66.153 0.256 RESID 76 (V): CB 30.776 30.776 30.930 -0.154 RESID 76 (V): H 7.119 7.119 7.191 -0.071 RESID 77 (L): N 120.709 120.709 120.988 -0.279 RESID 77 (L): HA 4.030 4.030 4.034 -0.004 RESID 77 (L): C 175.943 175.943 178.822 -2.879 RESID 77 (L): CA 56.940 56.940 58.240 -1.300 RESID 77 (L): CB 41.108 41.108 41.839 -0.731 RESID 77 (L): H 6.865 6.865 7.928 -1.063 RESID 78 (V): N 116.930 116.930 115.932 0.998 RESID 78 (V): HA 3.140 3.140 3.729 -0.589 RESID 78 (V): C 174.150 174.150 177.696 -3.546 RESID 78 (V): CA 66.378 66.378 64.665 1.713 RESID 78 (V): CB 30.229 30.229 29.970 0.259 RESID 78 (V): H 7.539 7.539 7.954 -0.415 RESID 79 (A): N 124.551 124.551 123.213 1.338 RESID 79 (A): HA 3.692 3.692 3.910 -0.218 RESID 79 (A): C 175.111 175.111 179.224 -4.113 RESID 79 (A): CA 55.492 55.492 55.275 0.217 RESID 79 (A): CB 17.463 17.463 18.002 -0.539 RESID 79 (A): H 8.918 8.918 8.171 0.747 RESID 80 (A): N 120.223 120.223 120.818 -0.595 RESID 80 (A): HA 4.065 4.065 4.157 -0.092 RESID 80 (A): C 171.473 171.473 179.352 -7.879 RESID 80 (A): CA 54.926 54.926 54.524 0.402 RESID 80 (A): CB 17.426 17.426 18.490 -1.064 RESID 80 (A): H 7.760 7.760 7.650 0.110 RESID 81 (L): N 119.090 119.090 119.768 -0.678 RESID 81 (L): HA 4.088 4.088 4.053 0.035 RESID 81 (L): C 174.008 174.008 178.618 -4.610 RESID 81 (L): CA 57.657 57.657 57.772 -0.115 RESID 81 (L): CB 42.231 42.231 41.743 0.488 RESID 81 (L): H 8.542 8.542 8.104 0.438 RESID 82 (T): N 119.585 119.585 113.909 5.676 RESID 82 (T): HA 4.332 4.332 3.976 0.356 RESID 82 (T): C 176.758 176.758 176.661 0.097 RESID 82 (T): CA 67.286 67.286 66.107 1.179 RESID 82 (T): CB 68.127 68.127 68.692 -0.565 RESID 82 (T): H 8.421 8.421 8.100 0.321 RESID 83 (V): N 121.934 121.934 120.740 1.194 RESID 83 (V): HA 3.715 3.715 3.734 -0.019 RESID 83 (V): C 175.556 175.556 177.869 -2.313 RESID 83 (V): CA 66.903 66.903 66.339 0.564 RESID 83 (V): CB 31.546 31.546 31.467 0.079 RESID 83 (V): H 8.077 8.077 7.457 0.620 RESID 84 (A): N 121.367 121.367 122.692 -1.325 RESID 84 (A): HA 4.201 4.201 4.065 0.136 RESID 84 (A): C 173.936 173.936 179.542 -5.606 RESID 84 (A): CA 55.280 55.280 55.327 -0.047 RESID 84 (A): CB 17.607 17.607 18.086 -0.479 RESID 84 (A): H 7.835 7.835 8.343 -0.508 RESID 85 (C): N 116.731 116.731 116.523 0.208 RESID 85 (C): HA 4.237 4.237 4.264 -0.027 RESID 85 (C): CA 56.651 56.651 64.940 -8.289 RESID 85 (C): CB 38.970 38.970 27.278 11.692 RESID 85 (C): H 8.244 8.244 8.383 -0.139 RESID 86 (N): HA 4.383 4.383 4.490 -0.107 RESID 86 (N): CA 54.979 54.979 55.958 -0.979 RESID 86 (N): CB 40.491 40.491 37.823 2.668 RESID 87 (N): N 120.372 120.372 119.795 0.577 RESID 87 (N): HA 4.397 4.397 4.689 -0.292 RESID 87 (N): CA 54.969 54.969 56.260 -1.291 RESID 87 (N): CB 37.388 37.388 38.485 -1.097 RESID 87 (N): H 7.539 7.539 7.724 -0.185 RESID 88 (F): N 118.684 118.684 119.127 -0.443 RESID 88 (F): HA 4.372 4.372 4.314 0.058 RESID 88 (F): C 177.050 177.050 178.024 -0.974 RESID 88 (F): CA 59.373 59.373 61.389 -2.016 RESID 88 (F): CB 39.019 39.019 38.748 0.271 RESID 88 (F): H 7.862 7.862 8.361 -0.499 RESID 89 (F): N 118.515 118.515 120.306 -1.791 RESID 89 (F): HA 4.288 4.288 3.986 0.302 RESID 89 (F): CA 59.258 59.258 62.032 -2.774 RESID 89 (F): CB 39.232 39.232 38.850 0.382 RESID 89 (F): H 7.898 7.898 7.752 0.146 RESID 90 (W): N 118.964 118.964 116.575 2.389 RESID 90 (W): HA 4.485 4.485 4.325 0.160 RESID 90 (W): C 174.481 174.481 178.028 -3.547 RESID 90 (W): CA 57.371 57.371 58.941 -1.570 RESID 90 (W): CB 29.276 29.276 29.527 -0.251 RESID 90 (W): H 7.773 7.773 7.452 0.321 RESID 91 (E): N 120.150 120.150 117.576 2.574 RESID 91 (E): HA 4.057 4.057 4.181 -0.124 RESID 91 (E): CA 57.977 57.977 58.214 -0.237 RESID 91 (E): CB 30.094 30.094 30.169 -0.075 RESID 91 (E): H 7.812 7.812 7.569 0.243 RESID 92 (N): HA 4.668 4.668 4.813 -0.145 RESID 92 (N): C 175.577 175.577 173.889 1.688 RESID 92 (N): CA 52.806 52.806 52.623 0.182 RESID 92 (N): CB 38.795 38.795 39.163 -0.368 N HA C CA CB H RESID 3 (E): -2.609 0.076 -4.224 0.992 -0.678 0.405 RESID 4 (L): -0.037 0.067 ----- -0.058 -0.676 1.289 RESID 5 (E): ----- 0.013 -5.163 0.080 -0.360 ----- RESID 6 (T): 0.564 -0.051 0.746 -0.306 -0.458 0.811 RESID 7 (A): 1.046 0.022 -6.092 -0.271 -0.773 0.320 RESID 8 (M): 0.784 0.113 -3.266 2.542 -6.293 0.698 RESID 9 (E): -0.843 -0.122 -4.545 -0.075 -0.589 0.332 RESID 10 (T): 3.352 0.021 0.949 0.668 -1.065 0.130 RESID 11 (L): -2.231 -0.292 ----- 0.464 0.484 0.541 RESID 12 (I): -0.625 0.941 -2.544 -0.122 1.645 0.039 RESID 13 (N): 2.661 -0.063 -3.550 -0.245 -0.245 0.766 RESID 14 (V): 0.284 0.363 -1.276 -0.643 0.160 0.634 RESID 15 (F): -4.184 -0.490 -1.771 0.571 -0.043 -1.455 RESID 16 (H): -2.827 0.624 -1.789 -1.715 -1.219 -0.595 RESID 17 (A): 1.489 0.040 -5.178 -1.352 -0.747 -0.166 RESID 18 (H): -3.361 0.193 -0.866 -1.096 2.273 -1.132 RESID 19 (S): -3.133 -0.472 -0.236 -0.528 -1.812 0.167 RESID 20 (G): 2.547 ----- 4.399 -1.322 ----- -0.477 RESID 21 (K): 0.614 -0.146 -0.897 0.521 -0.823 -0.555 RESID 22 (E): -2.705 0.153 0.764 -1.334 3.268 1.708 RESID 23 (G): 1.354 ----- ----- 0.139 ----- -0.328 RESID 24 (D): ----- 0.119 -3.535 -0.061 2.541 ----- RESID 25 (K): ----- 0.389 ----- -1.696 -1.651 ----- RESID 26 (Y): 4.878 0.003 3.522 -1.613 -0.392 1.370 RESID 27 (K): -3.958 0.413 3.202 -0.172 2.882 -0.554 RESID 28 (L): -0.257 0.377 0.905 -1.712 -1.588 1.545 RESID 29 (S): 4.501 -0.204 4.013 -1.106 -0.628 1.336 RESID 30 (K): -4.965 -0.017 -2.676 0.078 -0.591 -0.136 RESID 31 (K): 0.608 -0.095 -4.550 -0.337 0.881 -0.667 RESID 32 (E): -0.018 -0.070 -4.126 -0.838 1.251 0.019 RESID 33 (L): 0.166 -0.254 -2.214 0.093 -0.040 0.746 RESID 34 (K): -1.683 -0.183 -2.425 0.010 -0.647 -0.266 RESID 35 (E): -1.689 0.003 -4.134 -0.226 -0.505 0.086 RESID 36 (L): 5.043 -1.369 -4.380 1.361 0.417 0.904 RESID 37 (L): 0.210 -0.266 -4.653 0.015 0.015 0.313 RESID 38 (Q): -3.709 -0.021 -1.959 -0.746 -0.174 0.351 RESID 39 (T): -3.556 0.413 0.832 -1.020 0.376 0.016 RESID 40 (E): -2.114 -0.020 0.344 -1.938 -0.614 0.455 RESID 41 (L): ----- 0.383 -1.506 -1.454 0.944 ----- RESID 42 (S): -4.105 -0.359 ----- -0.388 -0.571 -0.846 RESID 43 (G): 1.829 ----- 1.982 -0.714 ----- 0.171 RESID 44 (F): 0.667 0.242 -0.916 -0.066 1.145 -0.137 RESID 45 (L): -0.456 0.659 -1.161 0.469 -0.800 1.434 RESID 46 (D): 0.450 -0.303 -0.399 0.371 0.163 -0.063 RESID 47 (A): -1.587 0.119 ----- -2.042 -0.258 -0.093 RESID 48 (Q): -1.805 0.123 ----- -3.708 -0.257 -0.700 RESID 49 (K): ----- 0.035 -1.048 -2.387 -0.601 ----- RESID 50 (D): -0.198 -0.146 -0.038 -0.322 0.899 0.179 RESID 51 (V): -0.418 0.301 0.196 -2.602 -0.224 0.908 RESID 52 (D): 0.919 0.413 -1.145 -3.563 -0.322 -0.123 RESID 53 (A): 1.364 -0.166 -5.471 0.084 0.713 -0.243 RESID 54 (V): 0.776 -0.202 -0.138 -0.101 -0.397 0.366 RESID 55 (D): -0.192 -0.246 -4.106 0.098 -0.106 -0.484 RESID 56 (K): -1.065 -0.072 -4.442 -0.620 -0.995 0.275 RESID 57 (V): 0.100 0.070 -2.334 -0.503 -0.719 -0.246 RESID 58 (M): -0.459 -0.248 -0.960 0.833 -0.019 0.011 RESID 59 (K): -1.844 -0.038 -1.143 -0.780 0.685 0.120 RESID 60 (E): 0.675 -0.106 -3.164 0.348 -0.313 -0.050 RESID 61 (L): -1.788 0.199 ----- -1.962 1.234 0.697 RESID 62 (D): -0.544 -0.152 0.463 -0.399 -1.358 -0.027 RESID 63 (E): 3.802 -0.005 -2.057 -0.236 0.273 0.142 RESID 64 (N): -3.604 0.222 0.717 -2.795 -2.035 0.190 RESID 65 (G): 2.239 ----- 3.696 1.489 ----- -0.864 RESID 66 (D): -2.711 0.060 -1.767 -1.469 -1.030 0.077 RESID 67 (G): 4.957 ----- 7.214 0.253 ----- 1.064 RESID 68 (E): -2.324 0.094 3.552 -0.320 2.215 -1.214 RESID 69 (V): 4.670 0.424 2.341 0.476 0.701 1.299 RESID 70 (D): 4.946 0.052 1.482 0.363 -3.479 0.350 RESID 71 (F): -5.107 -1.027 0.028 1.343 0.106 -0.021 RESID 72 (Q): 0.013 -0.070 -3.258 -0.061 -0.497 -0.941 RESID 73 (E): -0.288 0.075 -3.958 -1.310 0.259 0.692 RESID 74 (Y): 0.259 -0.010 -0.608 -2.238 -1.310 -0.191 RESID 75 (V): 4.496 -0.252 -0.469 -0.244 0.060 -0.095 RESID 76 (V): -0.383 -0.155 -3.534 0.256 -0.154 -0.071 RESID 77 (L): -0.279 -0.004 -2.879 -1.300 -0.731 -1.063 RESID 78 (V): 0.998 -0.589 -3.546 1.713 0.259 -0.415 RESID 79 (A): 1.338 -0.218 -4.113 0.217 -0.539 0.747 RESID 80 (A): -0.595 -0.092 -7.879 0.402 -1.064 0.110 RESID 81 (L): -0.678 0.035 -4.610 -0.115 0.488 0.438 RESID 82 (T): 5.676 0.356 0.097 1.179 -0.565 0.321 RESID 83 (V): 1.194 -0.019 -2.313 0.564 0.079 0.620 RESID 84 (A): -1.325 0.136 -5.606 -0.047 -0.479 -0.508 RESID 85 (C): 0.208 -0.027 ----- -8.289 11.692 -0.139 RESID 86 (N): ----- -0.107 ----- -0.979 2.668 ----- RESID 87 (N): 0.577 -0.292 ----- -1.291 -1.097 -0.185 RESID 88 (F): -0.443 0.058 -0.974 -2.016 0.271 -0.499 RESID 89 (F): -1.791 0.302 ----- -2.774 0.382 0.146 RESID 90 (W): 2.389 0.160 -3.547 -1.570 -0.251 0.321 RESID 91 (E): 2.574 -0.124 ----- -0.237 -0.075 0.243 RESID 92 (N): ----- -0.145 1.688 0.182 -0.368 ----- DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 84 Average Difference: -0.003 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 96 Average Difference: -0.017 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 3.141 ppm Count: 78 Average Difference: 1.403 +/- 2.828 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 91 Average Difference: 0.564 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.794 ppm Count: 86 Average Difference: 0.029 +/- 1.804 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 84 Average Difference: -0.129 +/- 0.646 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 115.766 2.468 RESID 2 (S): HA 4.750 4.750 4.557 0.193 RESID 2 (S): C 178.105 178.105 175.541 2.564 RESID 2 (S): CA 57.133 57.133 57.630 -0.497 RESID 2 (S): CB 64.624 64.624 64.990 -0.366 RESID 2 (S): H 9.007 9.007 8.159 0.848 RESID 3 (E): N 123.466 123.466 121.183 2.283 RESID 3 (E): HA 4.139 4.139 4.091 0.048 RESID 3 (E): C 173.854 173.854 178.774 -4.920 RESID 3 (E): CA 60.110 60.110 58.927 1.183 RESID 3 (E): CB 28.900 28.900 29.398 -0.498 RESID 3 (E): H 9.436 9.436 8.865 0.571 RESID 4 (L): N 119.878 119.878 119.108 0.770 RESID 4 (L): HA 4.086 4.086 3.954 0.132 RESID 4 (L): CA 57.909 57.909 57.581 0.328 RESID 4 (L): CB 41.405 41.405 41.410 -0.005 RESID 4 (L): H 8.891 8.891 8.077 0.814 RESID 5 (E): HA 4.011 4.011 4.024 -0.013 RESID 5 (E): C 173.709 173.709 179.051 -5.342 RESID 5 (E): CA 59.596 59.596 59.396 0.200 RESID 5 (E): CB 29.055 29.055 29.575 -0.520 RESID 6 (T): N 116.614 116.614 116.296 0.318 RESID 6 (T): HA 4.019 4.019 4.071 -0.052 RESID 6 (T): C 176.965 176.965 176.250 0.715 RESID 6 (T): CA 66.175 66.175 66.480 -0.304 RESID 6 (T): CB 68.280 68.280 68.765 -0.485 RESID 6 (T): H 8.316 8.316 7.470 0.846 RESID 7 (A): N 126.118 126.118 124.844 1.274 RESID 7 (A): HA 4.136 4.136 4.119 0.017 RESID 7 (A): C 173.544 173.544 180.250 -6.706 RESID 7 (A): CA 54.838 54.838 55.063 -0.225 RESID 7 (A): CB 17.450 17.450 18.219 -0.769 RESID 7 (A): H 8.167 8.167 8.152 0.015 RESID 8 (M): N 117.610 117.610 117.426 0.184 RESID 8 (M): HA 4.174 4.174 4.072 0.102 RESID 8 (M): C 175.513 175.513 178.566 -3.053 RESID 8 (M): CA 61.988 61.988 59.540 2.448 RESID 8 (M): CB 26.277 26.277 32.508 -6.231 RESID 8 (M): H 8.286 8.286 7.648 0.638 RESID 9 (E): N 117.751 117.751 118.410 -0.659 RESID 9 (E): HA 3.920 3.920 4.035 -0.115 RESID 9 (E): C 174.479 174.479 179.131 -4.652 RESID 9 (E): CA 59.419 59.419 59.532 -0.113 RESID 9 (E): CB 29.014 29.014 29.613 -0.599 RESID 9 (E): H 8.055 8.055 7.686 0.369 RESID 10 (T): N 117.936 117.936 114.747 3.189 RESID 10 (T): HA 4.083 4.083 4.087 -0.004 RESID 10 (T): C 177.781 177.781 176.708 1.073 RESID 10 (T): CA 66.869 66.869 66.323 0.546 RESID 10 (T): CB 67.663 67.663 68.703 -1.040 RESID 10 (T): H 8.398 8.398 8.327 0.071 RESID 11 (L): N 119.632 119.632 122.063 -2.431 RESID 11 (L): HA 3.956 3.956 4.300 -0.344 RESID 11 (L): CA 58.868 58.868 58.246 0.622 RESID 11 (L): CB 41.597 41.597 41.005 0.592 RESID 11 (L): H 8.134 8.134 7.488 0.646 RESID 12 (I): N 119.532 119.532 120.312 -0.780 RESID 12 (I): HA 3.968 3.968 3.374 0.594 RESID 12 (I): C 175.378 175.378 178.111 -2.733 RESID 12 (I): CA 65.372 65.372 65.616 -0.244 RESID 12 (I): CB 38.932 38.932 37.348 1.584 RESID 12 (I): H 7.751 7.751 7.718 0.033 RESID 13 (N): N 121.617 121.617 118.911 2.706 RESID 13 (N): HA 4.527 4.527 4.526 0.001 RESID 13 (N): C 174.457 174.457 177.908 -3.451 RESID 13 (N): CA 56.060 56.060 56.290 -0.230 RESID 13 (N): CB 37.657 37.657 38.127 -0.470 RESID 13 (N): H 9.012 9.012 8.506 0.506 RESID 14 (V): N 120.538 120.538 118.431 2.107 RESID 14 (V): HA 3.815 3.815 3.936 -0.121 RESID 14 (V): C 176.194 176.194 177.664 -1.470 RESID 14 (V): CA 66.080 66.080 65.299 0.781 RESID 14 (V): CB 31.571 31.571 30.911 0.660 RESID 14 (V): H 8.951 8.951 8.348 0.603 RESID 15 (F): N 117.397 117.397 122.373 -4.976 RESID 15 (F): HA 3.469 3.469 4.148 -0.679 RESID 15 (F): C 176.028 176.028 177.112 -1.084 RESID 15 (F): CA 62.163 62.163 62.541 -0.378 RESID 15 (F): CB 38.935 38.935 39.187 -0.252 RESID 15 (F): H 6.953 6.953 8.624 -1.671 RESID 16 (H): N 115.032 115.032 120.152 -5.120 RESID 16 (H): HA 4.836 4.836 4.100 0.736 RESID 16 (H): C 176.028 176.028 177.325 -1.297 RESID 16 (H): CA 58.017 58.017 58.447 -0.430 RESID 16 (H): CB 28.281 28.281 29.546 -1.265 RESID 16 (H): H 7.736 7.736 8.790 -1.054 RESID 17 (A): N 123.252 123.252 121.273 1.979 RESID 17 (A): HA 4.048 4.048 3.631 0.417 RESID 17 (A): C 174.507 174.507 179.783 -5.276 RESID 17 (A): CA 53.695 53.695 54.726 -1.031 RESID 17 (A): CB 17.354 17.354 17.907 -0.553 RESID 17 (A): H 8.070 8.070 8.043 0.027 RESID 18 (H): N 113.812 113.812 116.774 -2.962 RESID 18 (H): HA 4.390 4.390 4.258 0.132 RESID 18 (H): C 177.747 177.747 178.418 -0.671 RESID 18 (H): CA 56.935 56.935 59.274 -2.339 RESID 18 (H): CB 32.140 32.140 29.618 2.522 RESID 18 (H): H 7.043 7.043 8.212 -1.169 RESID 19 (S): N 113.634 113.634 115.909 -2.275 RESID 19 (S): HA 3.673 3.673 4.192 -0.519 RESID 19 (S): C 176.511 176.511 177.163 -0.652 RESID 19 (S): CA 60.926 60.926 60.608 0.318 RESID 19 (S): CB 60.919 60.919 62.493 -1.574 RESID 19 (S): H 8.489 8.489 8.160 0.329 RESID 20 (G): N 111.572 111.572 108.901 2.671 RESID 20 (G): C 179.798 179.798 175.755 4.043 RESID 20 (G): CA 45.092 45.092 46.533 -1.441 RESID 20 (G): H 7.734 7.734 8.211 -0.477 RESID 21 (K): N 122.204 122.204 121.276 0.928 RESID 21 (K): HA 3.924 3.924 4.018 -0.094 RESID 21 (K): C 176.162 176.162 177.639 -1.477 RESID 21 (K): CA 59.096 59.096 58.864 0.232 RESID 21 (K): CB 31.900 31.900 32.519 -0.619 RESID 21 (K): H 7.196 7.196 7.806 -0.610 RESID 22 (E): N 115.840 115.840 117.241 -1.401 RESID 22 (E): HA 4.667 4.667 4.498 0.169 RESID 22 (E): C 176.511 176.511 176.406 0.105 RESID 22 (E): CA 53.781 53.781 54.919 -1.138 RESID 22 (E): CB 32.641 32.641 28.632 4.009 RESID 22 (E): H 9.363 9.363 8.021 1.342 RESID 23 (G): N 111.558 111.558 110.029 1.529 RESID 23 (G): CA 45.500 45.500 45.352 0.148 RESID 23 (G): H 7.710 7.710 7.950 -0.240 RESID 24 (D): HA 4.408 4.408 4.363 0.045 RESID 24 (D): C 173.495 173.495 176.950 -3.455 RESID 24 (D): CA 54.717 54.717 55.314 -0.597 RESID 24 (D): CB 42.060 42.060 39.344 2.716 RESID 25 (K): HA 4.287 4.287 3.921 0.366 RESID 25 (K): CA 57.529 57.529 59.202 -1.673 RESID 25 (K): CB 30.909 30.909 32.440 -1.531 RESID 26 (Y): N 119.467 119.467 115.942 3.525 RESID 26 (Y): HA 4.711 4.711 4.477 0.234 RESID 26 (Y): C 179.682 179.682 175.972 3.710 RESID 26 (Y): CA 55.824 55.824 59.695 -3.871 RESID 26 (Y): CB 37.671 37.671 38.467 -0.796 RESID 26 (Y): H 9.377 9.377 8.417 0.960 RESID 27 (K): N 114.770 114.770 118.532 -3.762 RESID 27 (K): HA 5.122 5.122 4.652 0.470 RESID 27 (K): C 178.721 178.721 175.166 3.555 RESID 27 (K): CA 54.727 54.727 54.782 -0.055 RESID 27 (K): CB 38.489 38.489 35.351 3.138 RESID 27 (K): H 7.100 7.100 7.705 -0.605 RESID 28 (L): N 125.858 125.858 126.998 -1.140 RESID 28 (L): HA 5.183 5.183 4.756 0.427 RESID 28 (L): C 177.490 177.490 175.317 2.173 RESID 28 (L): CA 52.333 52.333 53.598 -1.265 RESID 28 (L): CB 42.586 42.586 45.394 -2.808 RESID 28 (L): H 9.750 9.750 8.394 1.356 RESID 29 (S): N 120.926 120.926 120.769 0.157 RESID 29 (S): HA 4.560 4.560 4.821 -0.261 RESID 29 (S): C 178.943 178.943 175.556 3.387 RESID 29 (S): CA 55.907 55.907 56.120 -0.213 RESID 29 (S): CB 65.035 65.035 66.216 -1.181 RESID 29 (S): H 9.907 9.907 9.350 0.557 RESID 30 (K): N 120.263 120.263 123.504 -3.241 RESID 30 (K): HA 3.851 3.851 3.946 -0.095 RESID 30 (K): C 175.519 175.519 178.529 -3.010 RESID 30 (K): CA 60.660 60.660 60.421 0.239 RESID 30 (K): CB 31.738 31.738 32.393 -0.655 RESID 30 (K): H 8.838 8.838 8.908 -0.070 RESID 31 (K): N 118.292 118.292 117.570 0.722 RESID 31 (K): HA 3.922 3.922 4.009 -0.087 RESID 31 (K): C 174.664 174.664 179.085 -4.421 RESID 31 (K): CA 59.298 59.298 59.560 -0.262 RESID 31 (K): CB 32.665 32.665 32.159 0.506 RESID 31 (K): H 7.903 7.903 8.303 -0.400 RESID 32 (E): N 119.243 119.243 119.006 0.237 RESID 32 (E): HA 3.907 3.907 4.021 -0.114 RESID 32 (E): C 174.836 174.836 179.016 -4.180 RESID 32 (E): CA 58.316 58.316 59.122 -0.806 RESID 32 (E): CB 30.877 30.877 29.753 1.124 RESID 32 (E): H 7.499 7.499 7.594 -0.095 RESID 33 (L): N 119.432 119.432 119.350 0.082 RESID 33 (L): HA 3.918 3.918 4.097 -0.179 RESID 33 (L): C 175.740 175.740 178.007 -2.267 RESID 33 (L): CA 57.269 57.269 57.045 0.224 RESID 33 (L): CB 40.981 40.981 40.897 0.084 RESID 33 (L): H 9.062 9.062 8.278 0.784 RESID 34 (K): N 119.090 119.090 120.807 -1.717 RESID 34 (K): HA 3.654 3.654 3.858 -0.204 RESID 34 (K): C 175.916 175.916 178.456 -2.540 RESID 34 (K): CA 60.284 60.284 60.261 0.023 RESID 34 (K): CB 31.400 31.400 32.173 -0.773 RESID 34 (K): H 8.236 8.236 8.489 -0.253 RESID 35 (E): N 117.482 117.482 118.837 -1.355 RESID 35 (E): HA 3.997 3.997 3.990 0.007 RESID 35 (E): C 174.549 174.549 178.745 -4.196 RESID 35 (E): CA 59.229 59.229 59.368 -0.139 RESID 35 (E): CB 28.833 28.833 29.272 -0.439 RESID 35 (E): H 7.734 7.734 7.646 0.088 RESID 36 (L): N 124.601 124.601 119.716 4.885 RESID 36 (L): HA 2.688 2.688 3.887 -1.199 RESID 36 (L): C 174.780 174.780 178.929 -4.149 RESID 36 (L): CA 59.327 59.327 57.846 1.481 RESID 36 (L): CB 41.635 41.635 41.019 0.616 RESID 36 (L): H 8.308 8.308 7.230 1.078 RESID 37 (L): N 118.901 118.901 119.008 -0.107 RESID 37 (L): HA 3.733 3.733 3.885 -0.152 RESID 37 (L): C 174.771 174.771 179.091 -4.320 RESID 37 (L): CA 57.913 57.913 58.137 -0.224 RESID 37 (L): CB 41.286 41.286 41.224 0.062 RESID 37 (L): H 8.663 8.663 8.237 0.426 RESID 38 (Q): N 114.582 114.582 118.753 -4.171 RESID 38 (Q): HA 3.957 3.957 4.016 -0.059 RESID 38 (Q): C 175.747 175.747 177.736 -1.989 RESID 38 (Q): CA 58.171 58.171 58.949 -0.778 RESID 38 (Q): CB 28.629 28.629 28.934 -0.305 RESID 38 (Q): H 8.507 8.507 8.217 0.290 RESID 39 (T): N 110.227 110.227 113.840 -3.613 RESID 39 (T): HA 4.252 4.252 3.810 0.442 RESID 39 (T): C 176.966 176.966 176.029 0.937 RESID 39 (T): CA 64.485 64.485 65.570 -1.085 RESID 39 (T): CB 69.254 69.254 68.888 0.366 RESID 39 (T): H 7.845 7.845 7.861 -0.016 RESID 40 (E): N 117.400 117.400 118.967 -1.567 RESID 40 (E): HA 4.150 4.150 4.182 -0.032 RESID 40 (E): C 177.343 177.343 176.970 0.373 RESID 40 (E): CA 56.569 56.569 58.031 -1.462 RESID 40 (E): CB 29.581 29.581 30.168 -0.587 RESID 40 (E): H 8.460 8.460 8.098 0.362 RESID 41 (L): HA 5.027 5.027 4.632 0.395 RESID 41 (L): C 176.458 176.458 177.856 -1.398 RESID 41 (L): CA 52.435 52.435 53.723 -1.288 RESID 41 (L): CB 43.307 43.307 42.570 0.737 RESID 42 (S): N 116.528 116.528 120.421 -3.893 RESID 42 (S): HA 4.062 4.062 4.439 -0.377 RESID 42 (S): CA 61.213 61.213 61.172 0.041 RESID 42 (S): CB 62.378 62.378 62.857 -0.479 RESID 42 (S): H 8.246 8.246 9.028 -0.782 RESID 43 (G): N 111.367 111.367 108.907 2.460 RESID 43 (G): C 177.750 177.750 175.780 1.970 RESID 43 (G): CA 45.738 45.738 46.377 -0.639 RESID 43 (G): H 8.850 8.850 8.610 0.240 RESID 44 (F): N 122.213 122.213 121.370 0.843 RESID 44 (F): HA 4.363 4.363 4.134 0.229 RESID 44 (F): C 176.428 176.428 177.112 -0.684 RESID 44 (F): CA 59.513 59.513 59.367 0.146 RESID 44 (F): CB 39.332 39.332 38.145 1.187 RESID 44 (F): H 7.936 7.936 8.094 -0.158 RESID 45 (L): N 119.395 119.395 121.037 -1.642 RESID 45 (L): HA 4.031 4.031 3.355 0.676 RESID 45 (L): C 177.212 177.212 178.780 -1.568 RESID 45 (L): CA 57.368 57.368 56.962 0.406 RESID 45 (L): CB 40.041 40.041 40.760 -0.719 RESID 45 (L): H 8.133 8.133 6.785 1.348 RESID 46 (D): N 117.384 117.384 116.981 0.403 RESID 46 (D): HA 4.382 4.382 4.543 -0.161 RESID 46 (D): C 176.684 176.684 177.547 -0.863 RESID 46 (D): CA 55.312 55.312 54.879 0.433 RESID 46 (D): CB 40.540 40.540 39.919 0.622 RESID 46 (D): H 8.139 8.139 8.343 -0.204 RESID 47 (A): N 121.052 121.052 122.901 -1.849 RESID 47 (A): HA 4.164 4.164 4.011 0.153 RESID 47 (A): CA 52.545 52.545 54.825 -2.280 RESID 47 (A): CB 18.349 18.349 18.666 -0.317 RESID 47 (A): H 7.637 7.637 7.904 -0.267 RESID 48 (Q): N 116.271 116.271 116.295 -0.024 RESID 48 (Q): HA 4.140 4.140 4.031 0.109 RESID 48 (Q): CA 54.979 54.979 57.556 -2.577 RESID 48 (Q): CB 28.071 28.071 28.828 -0.757 RESID 48 (Q): H 7.661 7.661 8.094 -0.433 RESID 49 (K): HA 4.129 4.129 4.210 -0.081 RESID 49 (K): C 177.345 177.345 175.281 2.064 RESID 49 (K): CA 56.247 56.247 56.585 -0.338 RESID 49 (K): CB 31.780 31.780 32.945 -1.165 RESID 50 (D): N 118.526 118.526 120.795 -2.269 RESID 50 (D): HA 4.657 4.657 4.382 0.275 RESID 50 (D): C 177.422 177.422 176.990 0.432 RESID 50 (D): CA 53.834 53.834 55.192 -1.358 RESID 50 (D): CB 41.689 41.689 39.676 2.013 RESID 50 (D): H 7.975 7.975 8.850 -0.875 RESID 51 (V): N 120.868 120.868 118.811 2.057 RESID 51 (V): HA 3.980 3.980 3.664 0.316 RESID 51 (V): C 177.212 177.212 176.607 0.605 RESID 51 (V): CA 63.349 63.349 65.682 -2.333 RESID 51 (V): CB 31.736 31.736 32.145 -0.409 RESID 51 (V): H 8.225 8.225 8.083 0.142 RESID 52 (D): N 121.054 121.054 120.035 1.019 RESID 52 (D): HA 4.778 4.778 4.301 0.477 RESID 52 (D): C 176.912 176.912 177.543 -0.631 RESID 52 (D): CA 53.389 53.389 56.784 -3.395 RESID 52 (D): CB 40.072 40.072 39.464 0.608 RESID 52 (D): H 8.403 8.403 8.291 0.112 RESID 53 (A): N 123.449 123.449 121.723 1.726 RESID 53 (A): HA 3.937 3.937 4.066 -0.129 RESID 53 (A): C 174.124 174.124 179.621 -5.497 RESID 53 (A): CA 54.963 54.963 54.762 0.201 RESID 53 (A): CB 18.873 18.873 18.382 0.491 RESID 53 (A): H 7.757 7.757 7.908 -0.151 RESID 54 (V): N 116.105 116.105 118.726 -2.621 RESID 54 (V): HA 3.458 3.458 3.643 -0.185 RESID 54 (V): C 176.953 176.953 177.792 -0.839 RESID 54 (V): CA 65.895 65.895 65.832 0.063 RESID 54 (V): CB 30.580 30.580 30.629 -0.049 RESID 54 (V): H 8.281 8.281 8.038 0.243 RESID 55 (D): N 120.466 120.466 120.034 0.432 RESID 55 (D): HA 4.165 4.165 4.373 -0.208 RESID 55 (D): C 174.997 174.997 178.436 -3.439 RESID 55 (D): CA 57.200 57.200 57.476 -0.276 RESID 55 (D): CB 40.520 40.520 40.539 -0.020 RESID 55 (D): H 7.667 7.667 8.107 -0.440 RESID 56 (K): N 119.065 119.065 119.625 -0.560 RESID 56 (K): HA 3.979 3.979 4.028 -0.049 RESID 56 (K): C 174.602 174.602 179.320 -4.718 RESID 56 (K): CA 58.545 58.545 59.482 -0.937 RESID 56 (K): CB 31.600 31.600 32.496 -0.896 RESID 56 (K): H 7.628 7.628 7.425 0.203 RESID 57 (V): N 119.756 119.756 119.919 -0.163 RESID 57 (V): HA 3.727 3.727 3.711 0.016 RESID 57 (V): C 175.782 175.782 178.022 -2.240 RESID 57 (V): CA 65.599 65.599 66.616 -1.017 RESID 57 (V): CB 31.247 31.247 31.576 -0.329 RESID 57 (V): H 7.920 7.920 8.156 -0.236 RESID 58 (M): N 118.541 118.541 120.215 -1.674 RESID 58 (M): HA 3.936 3.936 4.023 -0.087 RESID 58 (M): C 176.330 176.330 177.946 -1.616 RESID 58 (M): CA 58.620 58.620 59.489 -0.869 RESID 58 (M): CB 32.002 32.002 32.389 -0.387 RESID 58 (M): H 8.426 8.426 8.519 -0.093 RESID 59 (K): N 116.084 116.084 118.086 -2.002 RESID 59 (K): HA 3.936 3.936 3.970 -0.034 RESID 59 (K): C 176.918 176.918 178.632 -1.714 RESID 59 (K): CA 58.674 58.674 59.587 -0.912 RESID 59 (K): CB 32.602 32.602 32.178 0.423 RESID 59 (K): H 7.623 7.623 8.397 -0.774 RESID 60 (E): N 117.227 117.227 116.796 0.431 RESID 60 (E): HA 4.055 4.055 4.142 -0.087 RESID 60 (E): C 175.146 175.146 178.262 -3.116 RESID 60 (E): CA 58.031 58.031 57.869 0.162 RESID 60 (E): CB 29.315 29.315 29.731 -0.416 RESID 60 (E): H 7.592 7.592 7.550 0.042 RESID 61 (L): N 116.051 116.051 119.325 -3.274 RESID 61 (L): HA 4.363 4.363 4.143 0.220 RESID 61 (L): CA 54.859 54.859 56.510 -1.651 RESID 61 (L): CB 43.577 43.577 42.688 0.889 RESID 61 (L): H 8.045 8.045 7.499 0.546 RESID 62 (D): N 116.891 116.891 116.921 -0.030 RESID 62 (D): HA 4.700 4.700 4.958 -0.258 RESID 62 (D): C 176.806 176.806 176.411 0.395 RESID 62 (D): CA 53.116 53.116 53.545 -0.429 RESID 62 (D): CB 38.651 38.651 40.531 -1.880 RESID 62 (D): H 8.008 8.008 7.914 0.094 RESID 63 (E): N 129.185 129.185 127.446 1.739 RESID 63 (E): HA 4.054 4.054 4.122 -0.068 RESID 63 (E): C 175.826 175.826 177.498 -1.672 RESID 63 (E): CA 58.318 58.318 58.525 -0.207 RESID 63 (E): CB 30.218 30.218 30.071 0.147 RESID 63 (E): H 8.347 8.347 8.687 -0.340 RESID 64 (N): N 112.618 112.618 114.878 -2.260 RESID 64 (N): HA 4.748 4.748 4.741 0.007 RESID 64 (N): C 176.855 176.855 175.904 0.951 RESID 64 (N): CA 51.626 51.626 52.417 -0.791 RESID 64 (N): CB 36.873 36.873 38.265 -1.392 RESID 64 (N): H 7.978 7.978 7.935 0.043 RESID 65 (G): N 109.111 109.111 108.642 0.469 RESID 65 (G): C 178.426 178.426 175.112 3.314 RESID 65 (G): CA 47.039 47.039 46.219 0.820 RESID 65 (G): H 7.543 7.543 7.866 -0.323 RESID 66 (D): N 119.205 119.205 119.680 -0.475 RESID 66 (D): HA 4.541 4.541 4.399 0.142 RESID 66 (D): C 176.015 176.015 177.489 -1.474 RESID 66 (D): CA 52.839 52.839 55.054 -2.216 RESID 66 (D): CB 39.876 39.876 40.973 -1.097 RESID 66 (D): H 8.113 8.113 8.502 -0.389 RESID 67 (G): N 113.254 113.254 109.220 4.034 RESID 67 (G): C 180.780 180.780 173.470 7.310 RESID 67 (G): CA 45.213 45.213 45.004 0.209 RESID 67 (G): H 10.267 10.267 9.007 1.260 RESID 68 (E): N 116.975 116.975 119.086 -2.111 RESID 68 (E): HA 4.810 4.810 4.600 0.210 RESID 68 (E): C 178.130 178.130 174.421 3.709 RESID 68 (E): CA 54.130 54.130 54.849 -0.719 RESID 68 (E): CB 35.752 35.752 33.450 2.302 RESID 68 (E): H 7.714 7.714 8.745 -1.031 RESID 69 (V): N 125.146 125.146 120.984 4.162 RESID 69 (V): HA 5.249 5.249 4.575 0.674 RESID 69 (V): C 177.413 177.413 174.770 2.643 RESID 69 (V): CA 60.702 60.702 61.657 -0.956 RESID 69 (V): CB 33.487 33.487 33.206 0.281 RESID 69 (V): H 9.389 9.389 7.934 1.455 RESID 70 (D): N 129.202 129.202 125.227 3.975 RESID 70 (D): HA 5.169 5.169 4.984 0.185 RESID 70 (D): C 178.332 178.332 177.002 1.330 RESID 70 (D): CA 52.145 52.145 51.477 0.668 RESID 70 (D): CB 41.097 41.097 44.322 -3.225 RESID 70 (D): H 9.109 9.109 8.264 0.845 RESID 71 (F): N 118.298 118.298 124.889 -6.591 RESID 71 (F): HA 2.927 2.927 3.815 -0.888 RESID 71 (F): C 176.763 176.763 176.850 -0.087 RESID 71 (F): CA 63.051 63.051 61.864 1.187 RESID 71 (F): CB 38.989 38.989 38.853 0.135 RESID 71 (F): H 8.938 8.938 8.677 0.261 RESID 72 (Q): N 116.762 116.762 117.638 -0.876 RESID 72 (Q): HA 3.694 3.694 3.765 -0.071 RESID 72 (Q): C 175.208 175.208 178.118 -2.910 RESID 72 (Q): CA 59.219 59.219 59.389 -0.170 RESID 72 (Q): CB 27.806 27.806 28.235 -0.429 RESID 72 (Q): H 7.997 7.997 8.612 -0.615 RESID 73 (E): N 120.146 120.146 120.194 -0.048 RESID 73 (E): HA 4.096 4.096 3.962 0.134 RESID 73 (E): C 174.746 174.746 178.714 -3.968 RESID 73 (E): CA 58.104 58.104 59.349 -1.245 RESID 73 (E): CB 29.846 29.846 29.624 0.222 RESID 73 (E): H 8.289 8.289 7.723 0.566 RESID 74 (Y): N 121.506 121.506 121.299 0.207 RESID 74 (Y): HA 4.113 4.113 4.098 0.015 RESID 74 (Y): C 176.925 176.925 177.532 -0.607 RESID 74 (Y): CA 59.101 59.101 61.471 -2.370 RESID 74 (Y): CB 37.372 37.372 38.529 -1.157 RESID 74 (Y): H 8.324 8.324 8.334 -0.010 RESID 75 (V): N 120.725 120.725 118.461 2.264 RESID 75 (V): HA 2.873 2.873 3.144 -0.271 RESID 75 (V): C 176.738 176.738 177.667 -0.929 RESID 75 (V): CA 65.880 65.880 66.789 -0.909 RESID 75 (V): CB 31.000 31.000 31.176 -0.176 RESID 75 (V): H 8.074 8.074 8.200 -0.126 RESID 76 (V): N 120.118 120.118 119.633 0.485 RESID 76 (V): HA 3.420 3.420 3.584 -0.164 RESID 76 (V): C 174.620 174.620 177.882 -3.262 RESID 76 (V): CA 66.409 66.409 66.422 -0.014 RESID 76 (V): CB 30.776 30.776 31.292 -0.516 RESID 76 (V): H 7.119 7.119 7.256 -0.137 RESID 77 (L): N 120.709 120.709 120.558 0.151 RESID 77 (L): HA 4.030 4.030 4.025 0.005 RESID 77 (L): C 175.943 175.943 178.609 -2.666 RESID 77 (L): CA 56.940 56.940 58.210 -1.270 RESID 77 (L): CB 41.108 41.108 41.868 -0.760 RESID 77 (L): H 6.865 6.865 7.977 -1.112 RESID 78 (V): N 116.930 116.930 115.838 1.092 RESID 78 (V): HA 3.140 3.140 3.531 -0.391 RESID 78 (V): C 174.150 174.150 177.470 -3.320 RESID 78 (V): CA 66.378 66.378 65.895 0.483 RESID 78 (V): CB 30.229 30.229 30.765 -0.535 RESID 78 (V): H 7.539 7.539 8.018 -0.479 RESID 79 (A): N 124.551 124.551 122.469 2.082 RESID 79 (A): HA 3.692 3.692 3.910 -0.218 RESID 79 (A): C 175.111 175.111 179.197 -4.086 RESID 79 (A): CA 55.492 55.492 55.171 0.321 RESID 79 (A): CB 17.463 17.463 17.986 -0.523 RESID 79 (A): H 8.918 8.918 8.228 0.690 RESID 80 (A): N 120.223 120.223 120.963 -0.740 RESID 80 (A): HA 4.065 4.065 4.128 -0.063 RESID 80 (A): C 171.473 171.473 179.303 -7.830 RESID 80 (A): CA 54.926 54.926 54.570 0.356 RESID 80 (A): CB 17.426 17.426 18.401 -0.975 RESID 80 (A): H 7.760 7.760 7.768 -0.008 RESID 81 (L): N 119.090 119.090 119.939 -0.849 RESID 81 (L): HA 4.088 4.088 4.027 0.061 RESID 81 (L): C 174.008 174.008 178.684 -4.676 RESID 81 (L): CA 57.657 57.657 57.834 -0.177 RESID 81 (L): CB 42.231 42.231 41.622 0.609 RESID 81 (L): H 8.542 8.542 8.017 0.525 RESID 82 (T): N 119.585 119.585 114.044 5.541 RESID 82 (T): HA 4.332 4.332 4.013 0.319 RESID 82 (T): C 176.758 176.758 176.815 -0.057 RESID 82 (T): CA 67.286 67.286 66.063 1.223 RESID 82 (T): CB 68.127 68.127 68.510 -0.383 RESID 82 (T): H 8.421 8.421 8.060 0.361 RESID 83 (V): N 121.934 121.934 121.124 0.810 RESID 83 (V): HA 3.715 3.715 3.758 -0.043 RESID 83 (V): C 175.556 175.556 177.903 -2.347 RESID 83 (V): CA 66.903 66.903 66.396 0.507 RESID 83 (V): CB 31.546 31.546 31.241 0.305 RESID 83 (V): H 8.077 8.077 7.481 0.596 RESID 84 (A): N 121.367 121.367 122.051 -0.684 RESID 84 (A): HA 4.201 4.201 4.150 0.051 RESID 84 (A): C 173.936 173.936 179.274 -5.338 RESID 84 (A): CA 55.280 55.280 55.364 -0.084 RESID 84 (A): CB 17.607 17.607 17.991 -0.384 RESID 84 (A): H 7.835 7.835 8.324 -0.489 RESID 85 (C): N 116.731 116.731 116.537 0.194 RESID 85 (C): HA 4.237 4.237 4.050 0.187 RESID 85 (C): CA 56.651 56.651 64.301 -7.650 RESID 85 (C): CB 38.970 38.970 27.619 11.351 RESID 85 (C): H 8.244 8.244 7.687 0.557 RESID 86 (N): HA 4.383 4.383 4.736 -0.353 RESID 86 (N): CA 54.979 54.979 56.426 -1.447 RESID 86 (N): CB 40.491 40.491 38.515 1.976 RESID 87 (N): N 120.372 120.372 118.945 1.427 RESID 87 (N): HA 4.397 4.397 4.742 -0.345 RESID 87 (N): CA 54.969 54.969 55.809 -0.840 RESID 87 (N): CB 37.388 37.388 38.395 -1.008 RESID 87 (N): H 7.539 7.539 7.837 -0.298 RESID 88 (F): N 118.684 118.684 120.810 -2.126 RESID 88 (F): HA 4.372 4.372 4.336 0.036 RESID 88 (F): C 177.050 177.050 177.123 -0.073 RESID 88 (F): CA 59.373 59.373 61.881 -2.508 RESID 88 (F): CB 39.019 39.019 38.772 0.247 RESID 88 (F): H 7.862 7.862 8.470 -0.608 RESID 89 (F): N 118.515 118.515 117.736 0.779 RESID 89 (F): HA 4.288 4.288 4.093 0.195 RESID 89 (F): CA 59.258 59.258 62.011 -2.753 RESID 89 (F): CB 39.232 39.232 38.080 1.152 RESID 89 (F): H 7.898 7.898 7.690 0.208 RESID 90 (W): N 118.964 118.964 118.043 0.921 RESID 90 (W): HA 4.485 4.485 4.359 0.126 RESID 90 (W): C 174.481 174.481 177.806 -3.325 RESID 90 (W): CA 57.371 57.371 58.967 -1.595 RESID 90 (W): CB 29.276 29.276 29.324 -0.048 RESID 90 (W): H 7.773 7.773 7.487 0.286 RESID 91 (E): N 120.150 120.150 117.157 2.993 RESID 91 (E): HA 4.057 4.057 4.015 0.042 RESID 91 (E): CA 57.977 57.977 57.748 0.230 RESID 91 (E): CB 30.094 30.094 29.816 0.278 RESID 91 (E): H 7.812 7.812 7.721 0.091 RESID 92 (N): HA 4.668 4.668 4.288 0.380 RESID 92 (N): C 175.577 175.577 174.040 1.537 RESID 92 (N): CA 52.806 52.806 53.729 -0.923 RESID 92 (N): CB 38.795 38.795 37.266 1.530 N HA C CA CB H RESID 3 (E): 2.283 0.048 -4.920 1.183 -0.498 0.571 RESID 4 (L): 0.770 0.132 ----- 0.328 -0.005 0.814 RESID 5 (E): ----- -0.013 -5.342 0.200 -0.520 ----- RESID 6 (T): 0.318 -0.052 0.715 -0.304 -0.485 0.846 RESID 7 (A): 1.274 0.017 -6.706 -0.225 -0.769 0.015 RESID 8 (M): 0.184 0.102 -3.053 2.448 -6.231 0.638 RESID 9 (E): -0.659 -0.115 -4.652 -0.113 -0.599 0.369 RESID 10 (T): 3.189 -0.004 1.073 0.546 -1.040 0.071 RESID 11 (L): -2.431 -0.344 ----- 0.622 0.592 0.646 RESID 12 (I): -0.780 0.594 -2.733 -0.244 1.584 0.033 RESID 13 (N): 2.706 0.001 -3.451 -0.230 -0.470 0.506 RESID 14 (V): 2.107 -0.121 -1.470 0.781 0.660 0.603 RESID 15 (F): -4.976 -0.679 -1.084 -0.378 -0.252 -1.671 RESID 16 (H): -5.120 0.736 -1.297 -0.430 -1.265 -1.054 RESID 17 (A): 1.979 0.417 -5.276 -1.031 -0.553 0.027 RESID 18 (H): -2.962 0.132 -0.671 -2.339 2.522 -1.169 RESID 19 (S): -2.275 -0.519 -0.652 0.318 -1.574 0.329 RESID 20 (G): 2.671 ----- 4.043 -1.441 ----- -0.477 RESID 21 (K): 0.928 -0.094 -1.477 0.232 -0.619 -0.610 RESID 22 (E): -1.401 0.169 0.105 -1.138 4.009 1.342 RESID 23 (G): 1.529 ----- ----- 0.148 ----- -0.240 RESID 24 (D): ----- 0.045 -3.455 -0.597 2.716 ----- RESID 25 (K): ----- 0.366 ----- -1.673 -1.531 ----- RESID 26 (Y): 3.525 0.234 3.710 -3.871 -0.796 0.960 RESID 27 (K): -3.762 0.470 3.555 -0.055 3.138 -0.605 RESID 28 (L): -1.140 0.427 2.173 -1.265 -2.808 1.356 RESID 29 (S): 0.157 -0.261 3.387 -0.213 -1.181 0.557 RESID 30 (K): -3.241 -0.095 -3.010 0.239 -0.655 -0.070 RESID 31 (K): 0.722 -0.087 -4.421 -0.262 0.506 -0.400 RESID 32 (E): 0.237 -0.114 -4.180 -0.806 1.124 -0.095 RESID 33 (L): 0.082 -0.179 -2.267 0.224 0.084 0.784 RESID 34 (K): -1.717 -0.204 -2.540 0.023 -0.773 -0.253 RESID 35 (E): -1.355 0.007 -4.196 -0.139 -0.439 0.088 RESID 36 (L): 4.885 -1.199 -4.149 1.481 0.616 1.078 RESID 37 (L): -0.107 -0.152 -4.320 -0.224 0.062 0.426 RESID 38 (Q): -4.171 -0.059 -1.989 -0.778 -0.305 0.290 RESID 39 (T): -3.613 0.442 0.937 -1.085 0.366 -0.016 RESID 40 (E): -1.567 -0.032 0.373 -1.462 -0.587 0.362 RESID 41 (L): ----- 0.395 -1.398 -1.288 0.737 ----- RESID 42 (S): -3.893 -0.377 ----- 0.041 -0.479 -0.782 RESID 43 (G): 2.460 ----- 1.970 -0.639 ----- 0.240 RESID 44 (F): 0.843 0.229 -0.684 0.146 1.187 -0.158 RESID 45 (L): -1.642 0.676 -1.568 0.406 -0.719 1.348 RESID 46 (D): 0.403 -0.161 -0.863 0.433 0.622 -0.204 RESID 47 (A): -1.849 0.153 ----- -2.280 -0.317 -0.267 RESID 48 (Q): -0.024 0.109 ----- -2.577 -0.757 -0.433 RESID 49 (K): ----- -0.081 2.064 -0.338 -1.165 ----- RESID 50 (D): -2.269 0.275 0.432 -1.358 2.013 -0.875 RESID 51 (V): 2.057 0.316 0.605 -2.333 -0.409 0.142 RESID 52 (D): 1.019 0.477 -0.631 -3.395 0.608 0.112 RESID 53 (A): 1.726 -0.129 -5.497 0.201 0.491 -0.151 RESID 54 (V): -2.621 -0.185 -0.839 0.063 -0.049 0.243 RESID 55 (D): 0.432 -0.208 -3.439 -0.276 -0.020 -0.440 RESID 56 (K): -0.560 -0.049 -4.718 -0.937 -0.896 0.203 RESID 57 (V): -0.163 0.016 -2.240 -1.017 -0.329 -0.236 RESID 58 (M): -1.674 -0.087 -1.616 -0.869 -0.387 -0.093 RESID 59 (K): -2.002 -0.034 -1.714 -0.912 0.423 -0.774 RESID 60 (E): 0.431 -0.087 -3.116 0.162 -0.416 0.042 RESID 61 (L): -3.274 0.220 ----- -1.651 0.889 0.546 RESID 62 (D): -0.030 -0.258 0.395 -0.429 -1.880 0.094 RESID 63 (E): 1.739 -0.068 -1.672 -0.207 0.147 -0.340 RESID 64 (N): -2.260 0.007 0.951 -0.791 -1.392 0.043 RESID 65 (G): 0.469 ----- 3.314 0.820 ----- -0.323 RESID 66 (D): -0.475 0.142 -1.474 -2.216 -1.097 -0.389 RESID 67 (G): 4.034 ----- 7.310 0.209 ----- 1.260 RESID 68 (E): -2.111 0.210 3.709 -0.719 2.302 -1.031 RESID 69 (V): 4.162 0.674 2.643 -0.956 0.281 1.455 RESID 70 (D): 3.975 0.185 1.330 0.668 -3.225 0.845 RESID 71 (F): -6.591 -0.888 -0.087 1.187 0.135 0.261 RESID 72 (Q): -0.876 -0.071 -2.910 -0.170 -0.429 -0.615 RESID 73 (E): -0.048 0.134 -3.968 -1.245 0.222 0.566 RESID 74 (Y): 0.207 0.015 -0.607 -2.370 -1.157 -0.010 RESID 75 (V): 2.264 -0.271 -0.929 -0.909 -0.176 -0.126 RESID 76 (V): 0.485 -0.164 -3.262 -0.014 -0.516 -0.137 RESID 77 (L): 0.151 0.005 -2.666 -1.270 -0.760 -1.112 RESID 78 (V): 1.092 -0.391 -3.320 0.483 -0.535 -0.479 RESID 79 (A): 2.082 -0.218 -4.086 0.321 -0.523 0.690 RESID 80 (A): -0.740 -0.063 -7.830 0.356 -0.975 -0.008 RESID 81 (L): -0.849 0.061 -4.676 -0.177 0.609 0.525 RESID 82 (T): 5.541 0.319 -0.057 1.223 -0.383 0.361 RESID 83 (V): 0.810 -0.043 -2.347 0.507 0.305 0.596 RESID 84 (A): -0.684 0.051 -5.338 -0.084 -0.384 -0.489 RESID 85 (C): 0.194 0.187 ----- -7.650 11.351 0.557 RESID 86 (N): ----- -0.353 ----- -1.447 1.976 ----- RESID 87 (N): 1.427 -0.345 ----- -0.840 -1.008 -0.298 RESID 88 (F): -2.126 0.036 -0.073 -2.508 0.247 -0.608 RESID 89 (F): 0.779 0.195 ----- -2.753 1.152 0.208 RESID 90 (W): 0.921 0.126 -3.325 -1.595 -0.048 0.286 RESID 91 (E): 2.993 0.042 ----- 0.230 0.278 0.091 RESID 92 (N): ----- 0.380 1.537 -0.923 1.530 ----- DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 84 Average Difference: 0.040 +/- 2.350 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: -0.030 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 3.149 ppm Count: 78 Average Difference: 1.351 +/- 2.863 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 91 Average Difference: 0.590 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.813 ppm Count: 86 Average Difference: -0.009 +/- 1.823 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 84 Average Difference: -0.086 +/- 0.626 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 116.022 2.212 RESID 2 (S): HA 4.750 4.750 4.449 0.301 RESID 2 (S): C 178.105 178.105 175.935 2.170 RESID 2 (S): CA 57.133 57.133 57.783 -0.650 RESID 2 (S): CB 64.624 64.624 64.060 0.564 RESID 2 (S): H 9.007 9.007 8.562 0.445 RESID 3 (E): N 123.466 123.466 122.208 1.258 RESID 3 (E): HA 4.139 4.139 4.083 0.056 RESID 3 (E): C 173.854 173.854 179.018 -5.164 RESID 3 (E): CA 60.110 60.110 58.989 1.121 RESID 3 (E): CB 28.900 28.900 29.573 -0.673 RESID 3 (E): H 9.436 9.436 8.827 0.609 RESID 4 (L): N 119.878 119.878 118.831 1.047 RESID 4 (L): HA 4.086 4.086 4.020 0.066 RESID 4 (L): CA 57.909 57.909 57.491 0.418 RESID 4 (L): CB 41.405 41.405 41.307 0.098 RESID 4 (L): H 8.891 8.891 8.150 0.741 RESID 5 (E): HA 4.011 4.011 4.013 -0.002 RESID 5 (E): C 173.709 173.709 178.675 -4.966 RESID 5 (E): CA 59.596 59.596 59.252 0.345 RESID 5 (E): CB 29.055 29.055 29.539 -0.484 RESID 6 (T): N 116.614 116.614 116.467 0.147 RESID 6 (T): HA 4.019 4.019 4.084 -0.065 RESID 6 (T): C 176.965 176.965 176.292 0.673 RESID 6 (T): CA 66.175 66.175 66.308 -0.133 RESID 6 (T): CB 68.280 68.280 68.368 -0.088 RESID 6 (T): H 8.316 8.316 7.512 0.804 RESID 7 (A): N 126.118 126.118 124.826 1.292 RESID 7 (A): HA 4.136 4.136 4.148 -0.012 RESID 7 (A): C 173.544 173.544 179.703 -6.159 RESID 7 (A): CA 54.838 54.838 54.904 -0.066 RESID 7 (A): CB 17.450 17.450 18.246 -0.796 RESID 7 (A): H 8.167 8.167 7.684 0.483 RESID 8 (M): N 117.610 117.610 117.173 0.437 RESID 8 (M): HA 4.174 4.174 4.049 0.125 RESID 8 (M): C 175.513 175.513 178.737 -3.224 RESID 8 (M): CA 61.988 61.988 59.600 2.388 RESID 8 (M): CB 26.277 26.277 32.515 -6.238 RESID 8 (M): H 8.286 8.286 7.672 0.614 RESID 9 (E): N 117.751 117.751 118.926 -1.175 RESID 9 (E): HA 3.920 3.920 4.074 -0.154 RESID 9 (E): C 174.479 174.479 178.989 -4.510 RESID 9 (E): CA 59.419 59.419 59.287 0.132 RESID 9 (E): CB 29.014 29.014 29.650 -0.636 RESID 9 (E): H 8.055 8.055 7.806 0.249 RESID 10 (T): N 117.936 117.936 114.809 3.127 RESID 10 (T): HA 4.083 4.083 4.074 0.009 RESID 10 (T): C 177.781 177.781 176.797 0.984 RESID 10 (T): CA 66.869 66.869 66.416 0.453 RESID 10 (T): CB 67.663 67.663 68.737 -1.074 RESID 10 (T): H 8.398 8.398 8.326 0.072 RESID 11 (L): N 119.632 119.632 121.415 -1.783 RESID 11 (L): HA 3.956 3.956 4.296 -0.340 RESID 11 (L): CA 58.868 58.868 58.370 0.498 RESID 11 (L): CB 41.597 41.597 41.119 0.478 RESID 11 (L): H 8.134 8.134 7.490 0.644 RESID 12 (I): N 119.532 119.532 119.845 -0.313 RESID 12 (I): HA 3.968 3.968 3.168 0.800 RESID 12 (I): C 175.378 175.378 178.064 -2.686 RESID 12 (I): CA 65.372 65.372 65.535 -0.163 RESID 12 (I): CB 38.932 38.932 37.354 1.578 RESID 12 (I): H 7.751 7.751 7.680 0.071 RESID 13 (N): N 121.617 121.617 118.585 3.032 RESID 13 (N): HA 4.527 4.527 4.436 0.091 RESID 13 (N): C 174.457 174.457 177.638 -3.181 RESID 13 (N): CA 56.060 56.060 56.648 -0.587 RESID 13 (N): CB 37.657 37.657 38.672 -1.015 RESID 13 (N): H 9.012 9.012 8.329 0.683 RESID 14 (V): N 120.538 120.538 117.262 3.276 RESID 14 (V): HA 3.815 3.815 3.760 0.055 RESID 14 (V): C 176.194 176.194 177.532 -1.338 RESID 14 (V): CA 66.080 66.080 66.853 -0.773 RESID 14 (V): CB 31.571 31.571 31.823 -0.252 RESID 14 (V): H 8.951 8.951 8.236 0.715 RESID 15 (F): N 117.397 117.397 121.744 -4.347 RESID 15 (F): HA 3.469 3.469 4.066 -0.597 RESID 15 (F): C 176.028 176.028 177.122 -1.094 RESID 15 (F): CA 62.163 62.163 62.310 -0.147 RESID 15 (F): CB 38.935 38.935 39.200 -0.265 RESID 15 (F): H 6.953 6.953 8.558 -1.605 RESID 16 (H): N 115.032 115.032 121.025 -5.993 RESID 16 (H): HA 4.836 4.836 4.191 0.645 RESID 16 (H): C 176.028 176.028 177.331 -1.303 RESID 16 (H): CA 58.017 58.017 58.430 -0.413 RESID 16 (H): CB 28.281 28.281 29.469 -1.188 RESID 16 (H): H 7.736 7.736 8.605 -0.869 RESID 17 (A): N 123.252 123.252 121.257 1.995 RESID 17 (A): HA 4.048 4.048 3.616 0.432 RESID 17 (A): C 174.507 174.507 179.795 -5.288 RESID 17 (A): CA 53.695 53.695 54.691 -0.996 RESID 17 (A): CB 17.354 17.354 17.845 -0.491 RESID 17 (A): H 8.070 8.070 7.991 0.079 RESID 18 (H): N 113.812 113.812 117.064 -3.252 RESID 18 (H): HA 4.390 4.390 4.236 0.154 RESID 18 (H): C 177.747 177.747 178.499 -0.752 RESID 18 (H): CA 56.935 56.935 59.152 -2.217 RESID 18 (H): CB 32.140 32.140 29.715 2.425 RESID 18 (H): H 7.043 7.043 8.126 -1.083 RESID 19 (S): N 113.634 113.634 115.685 -2.051 RESID 19 (S): HA 3.673 3.673 4.199 -0.526 RESID 19 (S): C 176.511 176.511 177.148 -0.637 RESID 19 (S): CA 60.926 60.926 60.637 0.289 RESID 19 (S): CB 60.919 60.919 62.696 -1.777 RESID 19 (S): H 8.489 8.489 8.266 0.223 RESID 20 (G): N 111.572 111.572 109.875 1.697 RESID 20 (G): C 179.798 179.798 175.546 4.252 RESID 20 (G): CA 45.092 45.092 46.259 -1.167 RESID 20 (G): H 7.734 7.734 8.476 -0.742 RESID 21 (K): N 122.204 122.204 121.788 0.416 RESID 21 (K): HA 3.924 3.924 4.039 -0.115 RESID 21 (K): C 176.162 176.162 177.224 -1.062 RESID 21 (K): CA 59.096 59.096 58.670 0.426 RESID 21 (K): CB 31.900 31.900 32.675 -0.774 RESID 21 (K): H 7.196 7.196 7.684 -0.488 RESID 22 (E): N 115.840 115.840 117.878 -2.038 RESID 22 (E): HA 4.667 4.667 4.468 0.199 RESID 22 (E): C 176.511 176.511 176.007 0.504 RESID 22 (E): CA 53.781 53.781 55.399 -1.618 RESID 22 (E): CB 32.641 32.641 29.360 3.281 RESID 22 (E): H 9.363 9.363 7.715 1.648 RESID 23 (G): N 111.558 111.558 110.831 0.727 RESID 23 (G): CA 45.500 45.500 45.447 0.053 RESID 23 (G): H 7.710 7.710 8.081 -0.371 RESID 24 (D): HA 4.408 4.408 4.413 -0.005 RESID 24 (D): C 173.495 173.495 177.118 -3.623 RESID 24 (D): CA 54.717 54.717 54.876 -0.159 RESID 24 (D): CB 42.060 42.060 39.581 2.478 RESID 25 (K): HA 4.287 4.287 3.957 0.330 RESID 25 (K): CA 57.529 57.529 59.474 -1.945 RESID 25 (K): CB 30.909 30.909 32.406 -1.497 RESID 26 (Y): N 119.467 119.467 114.829 4.638 RESID 26 (Y): HA 4.711 4.711 4.430 0.281 RESID 26 (Y): C 179.682 179.682 175.992 3.690 RESID 26 (Y): CA 55.824 55.824 60.065 -4.241 RESID 26 (Y): CB 37.671 37.671 38.406 -0.735 RESID 26 (Y): H 9.377 9.377 8.457 0.920 RESID 27 (K): N 114.770 114.770 118.817 -4.047 RESID 27 (K): HA 5.122 5.122 4.672 0.450 RESID 27 (K): C 178.721 178.721 175.148 3.573 RESID 27 (K): CA 54.727 54.727 54.923 -0.196 RESID 27 (K): CB 38.489 38.489 35.235 3.254 RESID 27 (K): H 7.100 7.100 7.674 -0.574 RESID 28 (L): N 125.858 125.858 127.541 -1.683 RESID 28 (L): HA 5.183 5.183 4.909 0.274 RESID 28 (L): C 177.490 177.490 175.244 2.246 RESID 28 (L): CA 52.333 52.333 53.547 -1.214 RESID 28 (L): CB 42.586 42.586 45.710 -3.124 RESID 28 (L): H 9.750 9.750 8.317 1.433 RESID 29 (S): N 120.926 120.926 119.930 0.996 RESID 29 (S): HA 4.560 4.560 4.834 -0.274 RESID 29 (S): C 178.943 178.943 175.070 3.873 RESID 29 (S): CA 55.907 55.907 57.274 -1.367 RESID 29 (S): CB 65.035 65.035 65.901 -0.866 RESID 29 (S): H 9.907 9.907 9.121 0.786 RESID 30 (K): N 120.263 120.263 124.430 -4.167 RESID 30 (K): HA 3.851 3.851 3.866 -0.015 RESID 30 (K): C 175.519 175.519 178.545 -3.026 RESID 30 (K): CA 60.660 60.660 61.025 -0.365 RESID 30 (K): CB 31.738 31.738 32.330 -0.592 RESID 30 (K): H 8.838 8.838 9.009 -0.171 RESID 31 (K): N 118.292 118.292 117.633 0.659 RESID 31 (K): HA 3.922 3.922 4.021 -0.099 RESID 31 (K): C 174.664 174.664 179.181 -4.517 RESID 31 (K): CA 59.298 59.298 59.709 -0.411 RESID 31 (K): CB 32.665 32.665 31.708 0.957 RESID 31 (K): H 7.903 7.903 8.597 -0.694 RESID 32 (E): N 119.243 119.243 119.030 0.213 RESID 32 (E): HA 3.907 3.907 4.006 -0.099 RESID 32 (E): C 174.836 174.836 178.873 -4.037 RESID 32 (E): CA 58.316 58.316 58.943 -0.627 RESID 32 (E): CB 30.877 30.877 29.393 1.484 RESID 32 (E): H 7.499 7.499 8.161 -0.662 RESID 33 (L): N 119.432 119.432 120.813 -1.381 RESID 33 (L): HA 3.918 3.918 4.017 -0.099 RESID 33 (L): C 175.740 175.740 178.043 -2.303 RESID 33 (L): CA 57.269 57.269 57.474 -0.205 RESID 33 (L): CB 40.981 40.981 41.726 -0.745 RESID 33 (L): H 9.062 9.062 8.595 0.467 RESID 34 (K): N 119.090 119.090 119.612 -0.522 RESID 34 (K): HA 3.654 3.654 3.884 -0.230 RESID 34 (K): C 175.916 175.916 178.299 -2.383 RESID 34 (K): CA 60.284 60.284 60.303 -0.019 RESID 34 (K): CB 31.400 31.400 32.118 -0.718 RESID 34 (K): H 8.236 8.236 8.704 -0.468 RESID 35 (E): N 117.482 117.482 118.744 -1.262 RESID 35 (E): HA 3.997 3.997 3.971 0.026 RESID 35 (E): C 174.549 174.549 178.914 -4.365 RESID 35 (E): CA 59.229 59.229 59.394 -0.165 RESID 35 (E): CB 28.833 28.833 29.151 -0.318 RESID 35 (E): H 7.734 7.734 7.790 -0.056 RESID 36 (L): N 124.601 124.601 119.636 4.965 RESID 36 (L): HA 2.688 2.688 3.938 -1.250 RESID 36 (L): C 174.780 174.780 179.068 -4.288 RESID 36 (L): CA 59.327 59.327 57.910 1.417 RESID 36 (L): CB 41.635 41.635 41.009 0.626 RESID 36 (L): H 8.308 8.308 7.155 1.153 RESID 37 (L): N 118.901 118.901 118.722 0.179 RESID 37 (L): HA 3.733 3.733 3.993 -0.260 RESID 37 (L): C 174.771 174.771 179.496 -4.725 RESID 37 (L): CA 57.913 57.913 57.912 0.001 RESID 37 (L): CB 41.286 41.286 41.272 0.014 RESID 37 (L): H 8.663 8.663 8.552 0.111 RESID 38 (Q): N 114.582 114.582 118.344 -3.762 RESID 38 (Q): HA 3.957 3.957 4.001 -0.044 RESID 38 (Q): C 175.747 175.747 177.627 -1.880 RESID 38 (Q): CA 58.171 58.171 58.852 -0.681 RESID 38 (Q): CB 28.629 28.629 28.822 -0.193 RESID 38 (Q): H 8.507 8.507 8.370 0.137 RESID 39 (T): N 110.227 110.227 114.485 -4.258 RESID 39 (T): HA 4.252 4.252 3.860 0.392 RESID 39 (T): C 176.966 176.966 176.127 0.839 RESID 39 (T): CA 64.485 64.485 65.608 -1.123 RESID 39 (T): CB 69.254 69.254 68.673 0.581 RESID 39 (T): H 7.845 7.845 7.816 0.029 RESID 40 (E): N 117.400 117.400 119.004 -1.604 RESID 40 (E): HA 4.150 4.150 4.158 -0.008 RESID 40 (E): C 177.343 177.343 176.989 0.354 RESID 40 (E): CA 56.569 56.569 58.572 -2.002 RESID 40 (E): CB 29.581 29.581 30.073 -0.492 RESID 40 (E): H 8.460 8.460 7.950 0.510 RESID 41 (L): HA 5.027 5.027 4.588 0.439 RESID 41 (L): C 176.458 176.458 177.932 -1.474 RESID 41 (L): CA 52.435 52.435 53.796 -1.361 RESID 41 (L): CB 43.307 43.307 42.416 0.891 RESID 42 (S): N 116.528 116.528 120.936 -4.408 RESID 42 (S): HA 4.062 4.062 4.423 -0.361 RESID 42 (S): CA 61.213 61.213 61.435 -0.222 RESID 42 (S): CB 62.378 62.378 62.826 -0.448 RESID 42 (S): H 8.246 8.246 9.007 -0.761 RESID 43 (G): N 111.367 111.367 109.190 2.177 RESID 43 (G): C 177.750 177.750 175.610 2.140 RESID 43 (G): CA 45.738 45.738 46.318 -0.580 RESID 43 (G): H 8.850 8.850 8.571 0.279 RESID 44 (F): N 122.213 122.213 121.016 1.197 RESID 44 (F): HA 4.363 4.363 4.122 0.241 RESID 44 (F): C 176.428 176.428 177.089 -0.661 RESID 44 (F): CA 59.513 59.513 59.495 0.018 RESID 44 (F): CB 39.332 39.332 38.274 1.058 RESID 44 (F): H 7.936 7.936 8.045 -0.109 RESID 45 (L): N 119.395 119.395 120.656 -1.261 RESID 45 (L): HA 4.031 4.031 3.423 0.608 RESID 45 (L): C 177.212 177.212 179.149 -1.937 RESID 45 (L): CA 57.368 57.368 57.389 -0.021 RESID 45 (L): CB 40.041 40.041 39.834 0.207 RESID 45 (L): H 8.133 8.133 6.742 1.391 RESID 46 (D): N 117.384 117.384 119.282 -1.898 RESID 46 (D): HA 4.382 4.382 4.365 0.017 RESID 46 (D): C 176.684 176.684 178.494 -1.810 RESID 46 (D): CA 55.312 55.312 57.060 -1.748 RESID 46 (D): CB 40.540 40.540 39.994 0.546 RESID 46 (D): H 8.139 8.139 8.511 -0.372 RESID 47 (A): N 121.052 121.052 121.822 -0.770 RESID 47 (A): HA 4.164 4.164 4.023 0.141 RESID 47 (A): CA 52.545 52.545 54.718 -2.173 RESID 47 (A): CB 18.349 18.349 18.534 -0.185 RESID 47 (A): H 7.637 7.637 7.766 -0.129 RESID 48 (Q): N 116.271 116.271 116.749 -0.478 RESID 48 (Q): HA 4.140 4.140 4.051 0.089 RESID 48 (Q): CA 54.979 54.979 57.810 -2.831 RESID 48 (Q): CB 28.071 28.071 28.553 -0.482 RESID 48 (Q): H 7.661 7.661 7.706 -0.045 RESID 49 (K): HA 4.129 4.129 4.260 -0.131 RESID 49 (K): C 177.345 177.345 175.268 2.077 RESID 49 (K): CA 56.247 56.247 56.509 -0.262 RESID 49 (K): CB 31.780 31.780 33.081 -1.301 RESID 50 (D): N 118.526 118.526 122.125 -3.599 RESID 50 (D): HA 4.657 4.657 4.369 0.288 RESID 50 (D): C 177.422 177.422 177.107 0.315 RESID 50 (D): CA 53.834 53.834 55.284 -1.450 RESID 50 (D): CB 41.689 41.689 39.426 2.263 RESID 50 (D): H 7.975 7.975 8.882 -0.907 RESID 51 (V): N 120.868 120.868 118.651 2.217 RESID 51 (V): HA 3.980 3.980 3.758 0.222 RESID 51 (V): C 177.212 177.212 176.866 0.346 RESID 51 (V): CA 63.349 63.349 65.523 -2.174 RESID 51 (V): CB 31.736 31.736 32.152 -0.416 RESID 51 (V): H 8.225 8.225 8.290 -0.065 RESID 52 (D): N 121.054 121.054 120.269 0.785 RESID 52 (D): HA 4.778 4.778 4.297 0.481 RESID 52 (D): C 176.912 176.912 177.864 -0.952 RESID 52 (D): CA 53.389 53.389 57.403 -4.014 RESID 52 (D): CB 40.072 40.072 39.926 0.146 RESID 52 (D): H 8.403 8.403 8.378 0.025 RESID 53 (A): N 123.449 123.449 122.530 0.919 RESID 53 (A): HA 3.937 3.937 4.089 -0.152 RESID 53 (A): C 174.124 174.124 179.389 -5.265 RESID 53 (A): CA 54.963 54.963 54.818 0.145 RESID 53 (A): CB 18.873 18.873 18.303 0.570 RESID 53 (A): H 7.757 7.757 7.980 -0.223 RESID 54 (V): N 116.105 116.105 118.611 -2.506 RESID 54 (V): HA 3.458 3.458 3.545 -0.087 RESID 54 (V): C 176.953 176.953 177.451 -0.498 RESID 54 (V): CA 65.895 65.895 66.661 -0.766 RESID 54 (V): CB 30.580 30.580 31.324 -0.744 RESID 54 (V): H 8.281 8.281 8.148 0.133 RESID 55 (D): N 120.466 120.466 119.708 0.758 RESID 55 (D): HA 4.165 4.165 4.402 -0.237 RESID 55 (D): C 174.997 174.997 178.221 -3.224 RESID 55 (D): CA 57.200 57.200 57.224 -0.024 RESID 55 (D): CB 40.520 40.520 40.358 0.162 RESID 55 (D): H 7.667 7.667 8.109 -0.442 RESID 56 (K): N 119.065 119.065 119.384 -0.319 RESID 56 (K): HA 3.979 3.979 4.032 -0.053 RESID 56 (K): C 174.602 174.602 179.322 -4.720 RESID 56 (K): CA 58.545 58.545 59.367 -0.822 RESID 56 (K): CB 31.600 31.600 32.545 -0.945 RESID 56 (K): H 7.628 7.628 7.381 0.247 RESID 57 (V): N 119.756 119.756 119.810 -0.054 RESID 57 (V): HA 3.727 3.727 3.626 0.101 RESID 57 (V): C 175.782 175.782 177.892 -2.110 RESID 57 (V): CA 65.599 65.599 66.383 -0.784 RESID 57 (V): CB 31.247 31.247 31.919 -0.672 RESID 57 (V): H 7.920 7.920 8.117 -0.197 RESID 58 (M): N 118.541 118.541 119.795 -1.254 RESID 58 (M): HA 3.936 3.936 4.042 -0.106 RESID 58 (M): C 176.330 176.330 177.442 -1.112 RESID 58 (M): CA 58.620 58.620 59.083 -0.463 RESID 58 (M): CB 32.002 32.002 32.258 -0.256 RESID 58 (M): H 8.426 8.426 8.295 0.131 RESID 59 (K): N 116.084 116.084 118.064 -1.980 RESID 59 (K): HA 3.936 3.936 3.983 -0.047 RESID 59 (K): C 176.918 176.918 178.071 -1.153 RESID 59 (K): CA 58.674 58.674 59.286 -0.612 RESID 59 (K): CB 32.602 32.602 32.043 0.559 RESID 59 (K): H 7.623 7.623 7.720 -0.097 RESID 60 (E): N 117.227 117.227 116.888 0.339 RESID 60 (E): HA 4.055 4.055 4.084 -0.029 RESID 60 (E): C 175.146 175.146 178.217 -3.071 RESID 60 (E): CA 58.031 58.031 58.275 -0.244 RESID 60 (E): CB 29.315 29.315 29.703 -0.388 RESID 60 (E): H 7.592 7.592 7.560 0.032 RESID 61 (L): N 116.051 116.051 117.591 -1.540 RESID 61 (L): HA 4.363 4.363 4.161 0.202 RESID 61 (L): CA 54.859 54.859 56.718 -1.859 RESID 61 (L): CB 43.577 43.577 42.418 1.159 RESID 61 (L): H 8.045 8.045 7.287 0.758 RESID 62 (D): N 116.891 116.891 117.140 -0.249 RESID 62 (D): HA 4.700 4.700 4.953 -0.253 RESID 62 (D): C 176.806 176.806 176.603 0.203 RESID 62 (D): CA 53.116 53.116 53.595 -0.479 RESID 62 (D): CB 38.651 38.651 40.795 -2.144 RESID 62 (D): H 8.008 8.008 8.006 0.002 RESID 63 (E): N 129.185 129.185 125.728 3.457 RESID 63 (E): HA 4.054 4.054 4.064 -0.010 RESID 63 (E): C 175.826 175.826 177.977 -2.151 RESID 63 (E): CA 58.318 58.318 58.401 -0.083 RESID 63 (E): CB 30.218 30.218 29.984 0.234 RESID 63 (E): H 8.347 8.347 8.138 0.209 RESID 64 (N): N 112.618 112.618 118.226 -5.608 RESID 64 (N): HA 4.748 4.748 4.548 0.200 RESID 64 (N): C 176.855 176.855 176.036 0.819 RESID 64 (N): CA 51.626 51.626 54.952 -3.326 RESID 64 (N): CB 36.873 36.873 38.803 -1.930 RESID 64 (N): H 7.978 7.978 7.874 0.104 RESID 65 (G): N 109.111 109.111 105.126 3.985 RESID 65 (G): C 178.426 178.426 174.534 3.892 RESID 65 (G): CA 47.039 47.039 45.282 1.757 RESID 65 (G): H 7.543 7.543 8.779 -1.236 RESID 66 (D): N 119.205 119.205 120.372 -1.167 RESID 66 (D): HA 4.541 4.541 4.443 0.098 RESID 66 (D): C 176.015 176.015 177.758 -1.743 RESID 66 (D): CA 52.839 52.839 54.411 -1.572 RESID 66 (D): CB 39.876 39.876 40.743 -0.867 RESID 66 (D): H 8.113 8.113 7.757 0.356 RESID 67 (G): N 113.254 113.254 108.413 4.841 RESID 67 (G): C 180.780 180.780 173.664 7.116 RESID 67 (G): CA 45.213 45.213 44.964 0.249 RESID 67 (G): H 10.267 10.267 9.219 1.048 RESID 68 (E): N 116.975 116.975 119.283 -2.308 RESID 68 (E): HA 4.810 4.810 4.649 0.161 RESID 68 (E): C 178.130 178.130 174.761 3.369 RESID 68 (E): CA 54.130 54.130 55.058 -0.928 RESID 68 (E): CB 35.752 35.752 33.275 2.477 RESID 68 (E): H 7.714 7.714 8.855 -1.141 RESID 69 (V): N 125.146 125.146 120.881 4.265 RESID 69 (V): HA 5.249 5.249 4.838 0.411 RESID 69 (V): C 177.413 177.413 174.844 2.569 RESID 69 (V): CA 60.702 60.702 61.048 -0.346 RESID 69 (V): CB 33.487 33.487 33.581 -0.094 RESID 69 (V): H 9.389 9.389 8.276 1.113 RESID 70 (D): N 129.202 129.202 124.980 4.222 RESID 70 (D): HA 5.169 5.169 5.095 0.074 RESID 70 (D): C 178.332 178.332 176.810 1.522 RESID 70 (D): CA 52.145 52.145 51.467 0.678 RESID 70 (D): CB 41.097 41.097 44.363 -3.266 RESID 70 (D): H 9.109 9.109 8.604 0.505 RESID 71 (F): N 118.298 118.298 125.128 -6.830 RESID 71 (F): HA 2.927 2.927 3.494 -0.567 RESID 71 (F): C 176.763 176.763 176.258 0.505 RESID 71 (F): CA 63.051 63.051 61.696 1.355 RESID 71 (F): CB 38.989 38.989 38.919 0.070 RESID 71 (F): H 8.938 8.938 8.737 0.201 RESID 72 (Q): N 116.762 116.762 118.530 -1.768 RESID 72 (Q): HA 3.694 3.694 3.711 -0.017 RESID 72 (Q): C 175.208 175.208 177.965 -2.757 RESID 72 (Q): CA 59.219 59.219 59.742 -0.523 RESID 72 (Q): CB 27.806 27.806 28.070 -0.264 RESID 72 (Q): H 7.997 7.997 8.724 -0.727 RESID 73 (E): N 120.146 120.146 119.928 0.218 RESID 73 (E): HA 4.096 4.096 3.999 0.097 RESID 73 (E): C 174.746 174.746 178.856 -4.110 RESID 73 (E): CA 58.104 58.104 59.390 -1.286 RESID 73 (E): CB 29.846 29.846 29.509 0.337 RESID 73 (E): H 8.289 8.289 7.545 0.744 RESID 74 (Y): N 121.506 121.506 121.398 0.108 RESID 74 (Y): HA 4.113 4.113 4.133 -0.020 RESID 74 (Y): C 176.925 176.925 177.501 -0.576 RESID 74 (Y): CA 59.101 59.101 61.764 -2.663 RESID 74 (Y): CB 37.372 37.372 38.730 -1.358 RESID 74 (Y): H 8.324 8.324 8.639 -0.315 RESID 75 (V): N 120.725 120.725 118.815 1.910 RESID 75 (V): HA 2.873 2.873 3.162 -0.289 RESID 75 (V): C 176.738 176.738 177.576 -0.838 RESID 75 (V): CA 65.880 65.880 66.834 -0.954 RESID 75 (V): CB 31.000 31.000 31.252 -0.252 RESID 75 (V): H 8.074 8.074 8.233 -0.159 RESID 76 (V): N 120.118 120.118 119.626 0.492 RESID 76 (V): HA 3.420 3.420 3.491 -0.071 RESID 76 (V): C 174.620 174.620 177.886 -3.266 RESID 76 (V): CA 66.409 66.409 66.490 -0.081 RESID 76 (V): CB 30.776 30.776 31.628 -0.852 RESID 76 (V): H 7.119 7.119 7.303 -0.184 RESID 77 (L): N 120.709 120.709 120.520 0.189 RESID 77 (L): HA 4.030 4.030 3.983 0.047 RESID 77 (L): C 175.943 175.943 178.497 -2.554 RESID 77 (L): CA 56.940 56.940 58.200 -1.260 RESID 77 (L): CB 41.108 41.108 41.959 -0.851 RESID 77 (L): H 6.865 6.865 7.904 -1.039 RESID 78 (V): N 116.930 116.930 115.203 1.727 RESID 78 (V): HA 3.140 3.140 3.639 -0.499 RESID 78 (V): C 174.150 174.150 177.516 -3.366 RESID 78 (V): CA 66.378 66.378 65.475 0.902 RESID 78 (V): CB 30.229 30.229 31.034 -0.805 RESID 78 (V): H 7.539 7.539 7.974 -0.435 RESID 79 (A): N 124.551 124.551 122.281 2.270 RESID 79 (A): HA 3.692 3.692 3.916 -0.224 RESID 79 (A): C 175.111 175.111 179.195 -4.084 RESID 79 (A): CA 55.492 55.492 55.155 0.337 RESID 79 (A): CB 17.463 17.463 17.972 -0.509 RESID 79 (A): H 8.918 8.918 8.249 0.669 RESID 80 (A): N 120.223 120.223 121.033 -0.810 RESID 80 (A): HA 4.065 4.065 4.111 -0.046 RESID 80 (A): C 171.473 171.473 179.288 -7.815 RESID 80 (A): CA 54.926 54.926 54.604 0.322 RESID 80 (A): CB 17.426 17.426 18.355 -0.929 RESID 80 (A): H 7.760 7.760 7.710 0.050 RESID 81 (L): N 119.090 119.090 119.765 -0.675 RESID 81 (L): HA 4.088 4.088 4.006 0.082 RESID 81 (L): C 174.008 174.008 178.674 -4.666 RESID 81 (L): CA 57.657 57.657 57.834 -0.177 RESID 81 (L): CB 42.231 42.231 41.661 0.570 RESID 81 (L): H 8.542 8.542 8.030 0.512 RESID 82 (T): N 119.585 119.585 114.020 5.565 RESID 82 (T): HA 4.332 4.332 4.010 0.322 RESID 82 (T): C 176.758 176.758 176.650 0.108 RESID 82 (T): CA 67.286 67.286 65.600 1.686 RESID 82 (T): CB 68.127 68.127 68.536 -0.409 RESID 82 (T): H 8.421 8.421 8.088 0.333 RESID 83 (V): N 121.934 121.934 120.925 1.009 RESID 83 (V): HA 3.715 3.715 3.696 0.019 RESID 83 (V): C 175.556 175.556 177.842 -2.286 RESID 83 (V): CA 66.903 66.903 66.572 0.331 RESID 83 (V): CB 31.546 31.546 31.153 0.393 RESID 83 (V): H 8.077 8.077 7.406 0.671 RESID 84 (A): N 121.367 121.367 122.222 -0.855 RESID 84 (A): HA 4.201 4.201 4.123 0.078 RESID 84 (A): C 173.936 173.936 179.581 -5.645 RESID 84 (A): CA 55.280 55.280 55.237 0.043 RESID 84 (A): CB 17.607 17.607 18.043 -0.436 RESID 84 (A): H 7.835 7.835 8.292 -0.457 RESID 85 (C): N 116.731 116.731 116.409 0.322 RESID 85 (C): HA 4.237 4.237 4.007 0.230 RESID 85 (C): CA 56.651 56.651 64.641 -7.990 RESID 85 (C): CB 38.970 38.970 27.405 11.565 RESID 85 (C): H 8.244 8.244 8.071 0.173 RESID 86 (N): HA 4.383 4.383 4.475 -0.092 RESID 86 (N): CA 54.979 54.979 56.064 -1.085 RESID 86 (N): CB 40.491 40.491 38.326 2.165 RESID 87 (N): N 120.372 120.372 119.357 1.015 RESID 87 (N): HA 4.397 4.397 4.766 -0.369 RESID 87 (N): CA 54.969 54.969 55.865 -0.896 RESID 87 (N): CB 37.388 37.388 38.138 -0.750 RESID 87 (N): H 7.539 7.539 7.723 -0.184 RESID 88 (F): N 118.684 118.684 122.669 -3.985 RESID 88 (F): HA 4.372 4.372 4.233 0.139 RESID 88 (F): C 177.050 177.050 177.503 -0.453 RESID 88 (F): CA 59.373 59.373 61.489 -2.116 RESID 88 (F): CB 39.019 39.019 39.180 -0.161 RESID 88 (F): H 7.862 7.862 8.486 -0.624 RESID 89 (F): N 118.515 118.515 120.247 -1.732 RESID 89 (F): HA 4.288 4.288 4.049 0.239 RESID 89 (F): CA 59.258 59.258 61.913 -2.655 RESID 89 (F): CB 39.232 39.232 38.937 0.295 RESID 89 (F): H 7.898 7.898 7.876 0.022 RESID 90 (W): N 118.964 118.964 118.073 0.891 RESID 90 (W): HA 4.485 4.485 4.286 0.199 RESID 90 (W): C 174.481 174.481 178.314 -3.833 RESID 90 (W): CA 57.371 57.371 59.049 -1.678 RESID 90 (W): CB 29.276 29.276 29.553 -0.277 RESID 90 (W): H 7.773 7.773 7.571 0.202 RESID 91 (E): N 120.150 120.150 118.947 1.203 RESID 91 (E): HA 4.057 4.057 3.946 0.111 RESID 91 (E): CA 57.977 57.977 57.705 0.272 RESID 91 (E): CB 30.094 30.094 29.863 0.232 RESID 91 (E): H 7.812 7.812 7.714 0.098 RESID 92 (N): HA 4.668 4.668 4.088 0.580 RESID 92 (N): C 175.577 175.577 174.323 1.254 RESID 92 (N): CA 52.806 52.806 53.674 -0.868 RESID 92 (N): CB 38.795 38.795 37.319 1.476 N HA C CA CB H RESID 3 (E): 1.258 0.056 -5.164 1.121 -0.673 0.609 RESID 4 (L): 1.047 0.066 ----- 0.418 0.098 0.741 RESID 5 (E): ----- -0.002 -4.966 0.345 -0.484 ----- RESID 6 (T): 0.147 -0.065 0.673 -0.133 -0.088 0.804 RESID 7 (A): 1.292 -0.012 -6.159 -0.066 -0.796 0.483 RESID 8 (M): 0.437 0.125 -3.224 2.388 -6.238 0.614 RESID 9 (E): -1.175 -0.154 -4.510 0.132 -0.636 0.249 RESID 10 (T): 3.127 0.009 0.984 0.453 -1.074 0.072 RESID 11 (L): -1.783 -0.340 ----- 0.498 0.478 0.644 RESID 12 (I): -0.313 0.800 -2.686 -0.163 1.578 0.071 RESID 13 (N): 3.032 0.091 -3.181 -0.587 -1.015 0.683 RESID 14 (V): 3.276 0.055 -1.338 -0.773 -0.252 0.715 RESID 15 (F): -4.347 -0.597 -1.094 -0.147 -0.265 -1.605 RESID 16 (H): -5.993 0.645 -1.303 -0.413 -1.188 -0.869 RESID 17 (A): 1.995 0.432 -5.288 -0.996 -0.491 0.079 RESID 18 (H): -3.252 0.154 -0.752 -2.217 2.425 -1.083 RESID 19 (S): -2.051 -0.526 -0.637 0.289 -1.777 0.223 RESID 20 (G): 1.697 ----- 4.252 -1.167 ----- -0.742 RESID 21 (K): 0.416 -0.115 -1.062 0.426 -0.774 -0.488 RESID 22 (E): -2.038 0.199 0.504 -1.618 3.281 1.648 RESID 23 (G): 0.727 ----- ----- 0.053 ----- -0.371 RESID 24 (D): ----- -0.005 -3.623 -0.159 2.478 ----- RESID 25 (K): ----- 0.330 ----- -1.945 -1.497 ----- RESID 26 (Y): 4.638 0.281 3.690 -4.241 -0.735 0.920 RESID 27 (K): -4.047 0.450 3.573 -0.196 3.254 -0.574 RESID 28 (L): -1.683 0.274 2.246 -1.214 -3.124 1.433 RESID 29 (S): 0.996 -0.274 3.873 -1.367 -0.866 0.786 RESID 30 (K): -4.167 -0.015 -3.026 -0.365 -0.592 -0.171 RESID 31 (K): 0.659 -0.099 -4.517 -0.411 0.957 -0.694 RESID 32 (E): 0.213 -0.099 -4.037 -0.627 1.484 -0.662 RESID 33 (L): -1.381 -0.099 -2.303 -0.205 -0.745 0.467 RESID 34 (K): -0.522 -0.230 -2.383 -0.019 -0.718 -0.468 RESID 35 (E): -1.262 0.026 -4.365 -0.165 -0.318 -0.056 RESID 36 (L): 4.965 -1.250 -4.288 1.417 0.626 1.153 RESID 37 (L): 0.179 -0.260 -4.725 0.001 0.014 0.111 RESID 38 (Q): -3.762 -0.044 -1.880 -0.681 -0.193 0.137 RESID 39 (T): -4.258 0.392 0.839 -1.123 0.581 0.029 RESID 40 (E): -1.604 -0.008 0.354 -2.002 -0.492 0.510 RESID 41 (L): ----- 0.439 -1.474 -1.361 0.891 ----- RESID 42 (S): -4.408 -0.361 ----- -0.222 -0.448 -0.761 RESID 43 (G): 2.177 ----- 2.140 -0.580 ----- 0.279 RESID 44 (F): 1.197 0.241 -0.661 0.018 1.058 -0.109 RESID 45 (L): -1.261 0.608 -1.937 -0.021 0.207 1.391 RESID 46 (D): -1.898 0.017 -1.810 -1.748 0.546 -0.372 RESID 47 (A): -0.770 0.141 ----- -2.173 -0.185 -0.129 RESID 48 (Q): -0.478 0.089 ----- -2.831 -0.482 -0.045 RESID 49 (K): ----- -0.131 2.077 -0.262 -1.301 ----- RESID 50 (D): -3.599 0.288 0.315 -1.450 2.263 -0.907 RESID 51 (V): 2.217 0.222 0.346 -2.174 -0.416 -0.065 RESID 52 (D): 0.785 0.481 -0.952 -4.014 0.146 0.025 RESID 53 (A): 0.919 -0.152 -5.265 0.145 0.570 -0.223 RESID 54 (V): -2.506 -0.087 -0.498 -0.766 -0.744 0.133 RESID 55 (D): 0.758 -0.237 -3.224 -0.024 0.162 -0.442 RESID 56 (K): -0.319 -0.053 -4.720 -0.822 -0.945 0.247 RESID 57 (V): -0.054 0.101 -2.110 -0.784 -0.672 -0.197 RESID 58 (M): -1.254 -0.106 -1.112 -0.463 -0.256 0.131 RESID 59 (K): -1.980 -0.047 -1.153 -0.612 0.559 -0.097 RESID 60 (E): 0.339 -0.029 -3.071 -0.244 -0.388 0.032 RESID 61 (L): -1.540 0.202 ----- -1.859 1.159 0.758 RESID 62 (D): -0.249 -0.253 0.203 -0.479 -2.144 0.002 RESID 63 (E): 3.457 -0.010 -2.151 -0.083 0.234 0.209 RESID 64 (N): -5.608 0.200 0.819 -3.326 -1.930 0.104 RESID 65 (G): 3.985 ----- 3.892 1.757 ----- -1.236 RESID 66 (D): -1.167 0.098 -1.743 -1.572 -0.867 0.356 RESID 67 (G): 4.841 ----- 7.116 0.249 ----- 1.048 RESID 68 (E): -2.308 0.161 3.369 -0.928 2.477 -1.141 RESID 69 (V): 4.265 0.411 2.569 -0.346 -0.094 1.113 RESID 70 (D): 4.222 0.074 1.522 0.678 -3.266 0.505 RESID 71 (F): -6.830 -0.567 0.505 1.355 0.070 0.201 RESID 72 (Q): -1.768 -0.017 -2.757 -0.523 -0.264 -0.727 RESID 73 (E): 0.218 0.097 -4.110 -1.286 0.337 0.744 RESID 74 (Y): 0.108 -0.020 -0.576 -2.663 -1.358 -0.315 RESID 75 (V): 1.910 -0.289 -0.838 -0.954 -0.252 -0.159 RESID 76 (V): 0.492 -0.071 -3.266 -0.081 -0.852 -0.184 RESID 77 (L): 0.189 0.047 -2.554 -1.260 -0.851 -1.039 RESID 78 (V): 1.727 -0.499 -3.366 0.902 -0.805 -0.435 RESID 79 (A): 2.270 -0.224 -4.084 0.337 -0.509 0.669 RESID 80 (A): -0.810 -0.046 -7.815 0.322 -0.929 0.050 RESID 81 (L): -0.675 0.082 -4.666 -0.177 0.570 0.512 RESID 82 (T): 5.565 0.322 0.108 1.686 -0.409 0.333 RESID 83 (V): 1.009 0.019 -2.286 0.331 0.393 0.671 RESID 84 (A): -0.855 0.078 -5.645 0.043 -0.436 -0.457 RESID 85 (C): 0.322 0.230 ----- -7.990 11.565 0.173 RESID 86 (N): ----- -0.092 ----- -1.085 2.165 ----- RESID 87 (N): 1.015 -0.369 ----- -0.896 -0.750 -0.184 RESID 88 (F): -3.985 0.139 -0.453 -2.116 -0.161 -0.624 RESID 89 (F): -1.732 0.239 ----- -2.655 0.295 0.022 RESID 90 (W): 0.891 0.199 -3.833 -1.678 -0.277 0.202 RESID 91 (E): 1.203 0.111 ----- 0.272 0.232 0.098 RESID 92 (N): ----- 0.580 1.254 -0.868 1.476 ----- DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 84 Average Difference: 0.135 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 96 Average Difference: -0.049 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 3.153 ppm Count: 78 Average Difference: 1.349 +/- 2.869 ppm DATA CS_STAT_INFO CA RMS: 1.544 ppm Count: 91 Average Difference: 0.675 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.840 ppm Count: 86 Average Difference: 0.021 +/- 1.850 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 84 Average Difference: -0.071 +/- 0.632 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.060 1.174 RESID 2 (S): HA 4.750 4.750 4.553 0.197 RESID 2 (S): C 178.105 178.105 175.463 2.642 RESID 2 (S): CA 57.133 57.133 57.781 -0.648 RESID 2 (S): CB 64.624 64.624 64.860 -0.236 RESID 2 (S): H 9.007 9.007 8.166 0.841 RESID 3 (E): N 123.466 123.466 120.869 2.597 RESID 3 (E): HA 4.139 4.139 4.093 0.046 RESID 3 (E): C 173.854 173.854 178.764 -4.910 RESID 3 (E): CA 60.110 60.110 59.044 1.066 RESID 3 (E): CB 28.900 28.900 29.438 -0.537 RESID 3 (E): H 9.436 9.436 8.799 0.637 RESID 4 (L): N 119.878 119.878 116.586 3.292 RESID 4 (L): HA 4.086 4.086 4.206 -0.120 RESID 4 (L): CA 57.909 57.909 57.268 0.641 RESID 4 (L): CB 41.405 41.405 41.168 0.237 RESID 4 (L): H 8.891 8.891 7.717 1.174 RESID 5 (E): HA 4.011 4.011 4.019 -0.008 RESID 5 (E): C 173.709 173.709 178.727 -5.018 RESID 5 (E): CA 59.596 59.596 59.156 0.440 RESID 5 (E): CB 29.055 29.055 29.206 -0.151 RESID 6 (T): N 116.614 116.614 116.579 0.035 RESID 6 (T): HA 4.019 4.019 4.002 0.017 RESID 6 (T): C 176.965 176.965 176.246 0.719 RESID 6 (T): CA 66.175 66.175 66.418 -0.243 RESID 6 (T): CB 68.280 68.280 68.631 -0.351 RESID 6 (T): H 8.316 8.316 7.530 0.786 RESID 7 (A): N 126.118 126.118 124.799 1.319 RESID 7 (A): HA 4.136 4.136 4.104 0.032 RESID 7 (A): C 173.544 173.544 179.452 -5.908 RESID 7 (A): CA 54.838 54.838 54.980 -0.142 RESID 7 (A): CB 17.450 17.450 18.277 -0.827 RESID 7 (A): H 8.167 8.167 7.382 0.785 RESID 8 (M): N 117.610 117.610 117.071 0.539 RESID 8 (M): HA 4.174 4.174 4.046 0.128 RESID 8 (M): C 175.513 175.513 178.800 -3.287 RESID 8 (M): CA 61.988 61.988 59.545 2.442 RESID 8 (M): CB 26.277 26.277 32.535 -6.258 RESID 8 (M): H 8.286 8.286 7.570 0.716 RESID 9 (E): N 117.751 117.751 118.239 -0.488 RESID 9 (E): HA 3.920 3.920 3.999 -0.079 RESID 9 (E): C 174.479 174.479 179.041 -4.562 RESID 9 (E): CA 59.419 59.419 59.698 -0.279 RESID 9 (E): CB 29.014 29.014 29.581 -0.567 RESID 9 (E): H 8.055 8.055 7.756 0.299 RESID 10 (T): N 117.936 117.936 115.460 2.476 RESID 10 (T): HA 4.083 4.083 4.109 -0.026 RESID 10 (T): C 177.781 177.781 176.566 1.215 RESID 10 (T): CA 66.869 66.869 65.832 1.037 RESID 10 (T): CB 67.663 67.663 68.335 -0.672 RESID 10 (T): H 8.398 8.398 8.304 0.094 RESID 11 (L): N 119.632 119.632 121.681 -2.049 RESID 11 (L): HA 3.956 3.956 4.286 -0.330 RESID 11 (L): CA 58.868 58.868 58.384 0.484 RESID 11 (L): CB 41.597 41.597 41.003 0.594 RESID 11 (L): H 8.134 8.134 7.577 0.557 RESID 12 (I): N 119.532 119.532 120.084 -0.552 RESID 12 (I): HA 3.968 3.968 3.276 0.692 RESID 12 (I): C 175.378 175.378 178.030 -2.652 RESID 12 (I): CA 65.372 65.372 65.658 -0.286 RESID 12 (I): CB 38.932 38.932 37.437 1.495 RESID 12 (I): H 7.751 7.751 7.717 0.034 RESID 13 (N): N 121.617 121.617 118.762 2.855 RESID 13 (N): HA 4.527 4.527 4.555 -0.028 RESID 13 (N): C 174.457 174.457 177.715 -3.258 RESID 13 (N): CA 56.060 56.060 56.328 -0.268 RESID 13 (N): CB 37.657 37.657 38.483 -0.826 RESID 13 (N): H 9.012 9.012 8.400 0.612 RESID 14 (V): N 120.538 120.538 117.915 2.623 RESID 14 (V): HA 3.815 3.815 3.780 0.035 RESID 14 (V): C 176.194 176.194 177.653 -1.459 RESID 14 (V): CA 66.080 66.080 65.733 0.347 RESID 14 (V): CB 31.571 31.571 31.188 0.383 RESID 14 (V): H 8.951 8.951 8.176 0.775 RESID 15 (F): N 117.397 117.397 122.326 -4.929 RESID 15 (F): HA 3.469 3.469 3.911 -0.442 RESID 15 (F): C 176.028 176.028 176.942 -0.914 RESID 15 (F): CA 62.163 62.163 62.615 -0.453 RESID 15 (F): CB 38.935 38.935 39.138 -0.203 RESID 15 (F): H 6.953 6.953 8.354 -1.401 RESID 16 (H): N 115.032 115.032 118.360 -3.328 RESID 16 (H): HA 4.836 4.836 4.171 0.665 RESID 16 (H): C 176.028 176.028 177.691 -1.663 RESID 16 (H): CA 58.017 58.017 59.395 -1.378 RESID 16 (H): CB 28.281 28.281 29.339 -1.058 RESID 16 (H): H 7.736 7.736 8.269 -0.533 RESID 17 (A): N 123.252 123.252 121.673 1.579 RESID 17 (A): HA 4.048 4.048 3.874 0.174 RESID 17 (A): C 174.507 174.507 179.592 -5.085 RESID 17 (A): CA 53.695 53.695 54.993 -1.298 RESID 17 (A): CB 17.354 17.354 17.969 -0.615 RESID 17 (A): H 8.070 8.070 8.191 -0.121 RESID 18 (H): N 113.812 113.812 117.197 -3.385 RESID 18 (H): HA 4.390 4.390 4.161 0.229 RESID 18 (H): C 177.747 177.747 178.602 -0.855 RESID 18 (H): CA 56.935 56.935 59.185 -2.250 RESID 18 (H): CB 32.140 32.140 29.547 2.593 RESID 18 (H): H 7.043 7.043 8.084 -1.041 RESID 19 (S): N 113.634 113.634 116.643 -3.009 RESID 19 (S): HA 3.673 3.673 4.254 -0.581 RESID 19 (S): C 176.511 176.511 176.946 -0.435 RESID 19 (S): CA 60.926 60.926 60.879 0.047 RESID 19 (S): CB 60.919 60.919 62.866 -1.947 RESID 19 (S): H 8.489 8.489 8.247 0.242 RESID 20 (G): N 111.572 111.572 108.974 2.598 RESID 20 (G): C 179.798 179.798 175.270 4.528 RESID 20 (G): CA 45.092 45.092 46.426 -1.334 RESID 20 (G): H 7.734 7.734 8.309 -0.575 RESID 21 (K): N 122.204 122.204 121.610 0.594 RESID 21 (K): HA 3.924 3.924 4.050 -0.126 RESID 21 (K): C 176.162 176.162 177.130 -0.968 RESID 21 (K): CA 59.096 59.096 58.637 0.459 RESID 21 (K): CB 31.900 31.900 32.716 -0.816 RESID 21 (K): H 7.196 7.196 7.727 -0.531 RESID 22 (E): N 115.840 115.840 117.995 -2.155 RESID 22 (E): HA 4.667 4.667 4.463 0.204 RESID 22 (E): C 176.511 176.511 175.900 0.611 RESID 22 (E): CA 53.781 53.781 55.387 -1.606 RESID 22 (E): CB 32.641 32.641 29.500 3.142 RESID 22 (E): H 9.363 9.363 7.746 1.617 RESID 23 (G): N 111.558 111.558 110.824 0.734 RESID 23 (G): CA 45.500 45.500 45.364 0.136 RESID 23 (G): H 7.710 7.710 8.097 -0.387 RESID 24 (D): HA 4.408 4.408 4.407 0.001 RESID 24 (D): C 173.495 173.495 177.000 -3.505 RESID 24 (D): CA 54.717 54.717 54.763 -0.046 RESID 24 (D): CB 42.060 42.060 39.738 2.322 RESID 25 (K): HA 4.287 4.287 3.870 0.417 RESID 25 (K): CA 57.529 57.529 59.290 -1.761 RESID 25 (K): CB 30.909 30.909 32.391 -1.482 RESID 26 (Y): N 119.467 119.467 114.148 5.319 RESID 26 (Y): HA 4.711 4.711 4.499 0.212 RESID 26 (Y): C 179.682 179.682 175.998 3.684 RESID 26 (Y): CA 55.824 55.824 59.903 -4.079 RESID 26 (Y): CB 37.671 37.671 38.605 -0.934 RESID 26 (Y): H 9.377 9.377 8.345 1.032 RESID 27 (K): N 114.770 114.770 118.423 -3.653 RESID 27 (K): HA 5.122 5.122 4.638 0.484 RESID 27 (K): C 178.721 178.721 175.124 3.597 RESID 27 (K): CA 54.727 54.727 54.712 0.015 RESID 27 (K): CB 38.489 38.489 35.294 3.195 RESID 27 (K): H 7.100 7.100 7.706 -0.606 RESID 28 (L): N 125.858 125.858 126.484 -0.626 RESID 28 (L): HA 5.183 5.183 4.897 0.286 RESID 28 (L): C 177.490 177.490 175.333 2.157 RESID 28 (L): CA 52.333 52.333 53.698 -1.365 RESID 28 (L): CB 42.586 42.586 44.596 -2.010 RESID 28 (L): H 9.750 9.750 8.445 1.305 RESID 29 (S): N 120.926 120.926 119.611 1.315 RESID 29 (S): HA 4.560 4.560 4.797 -0.237 RESID 29 (S): C 178.943 178.943 175.183 3.760 RESID 29 (S): CA 55.907 55.907 56.138 -0.231 RESID 29 (S): CB 65.035 65.035 65.356 -0.321 RESID 29 (S): H 9.907 9.907 8.796 1.111 RESID 30 (K): N 120.263 120.263 126.863 -6.600 RESID 30 (K): HA 3.851 3.851 3.930 -0.079 RESID 30 (K): C 175.519 175.519 178.423 -2.904 RESID 30 (K): CA 60.660 60.660 60.538 0.122 RESID 30 (K): CB 31.738 31.738 32.435 -0.697 RESID 30 (K): H 8.838 8.838 9.145 -0.307 RESID 31 (K): N 118.292 118.292 117.399 0.893 RESID 31 (K): HA 3.922 3.922 4.021 -0.099 RESID 31 (K): C 174.664 174.664 179.095 -4.431 RESID 31 (K): CA 59.298 59.298 59.411 -0.113 RESID 31 (K): CB 32.665 32.665 32.247 0.418 RESID 31 (K): H 7.903 7.903 7.735 0.168 RESID 32 (E): N 119.243 119.243 119.315 -0.072 RESID 32 (E): HA 3.907 3.907 3.981 -0.074 RESID 32 (E): C 174.836 174.836 178.880 -4.044 RESID 32 (E): CA 58.316 58.316 58.781 -0.465 RESID 32 (E): CB 30.877 30.877 29.487 1.390 RESID 32 (E): H 7.499 7.499 8.062 -0.563 RESID 33 (L): N 119.432 119.432 121.587 -2.155 RESID 33 (L): HA 3.918 3.918 3.932 -0.014 RESID 33 (L): C 175.740 175.740 177.892 -2.152 RESID 33 (L): CA 57.269 57.269 57.996 -0.727 RESID 33 (L): CB 40.981 40.981 42.027 -1.046 RESID 33 (L): H 9.062 9.062 8.401 0.661 RESID 34 (K): N 119.090 119.090 118.598 0.492 RESID 34 (K): HA 3.654 3.654 3.834 -0.180 RESID 34 (K): C 175.916 175.916 178.535 -2.619 RESID 34 (K): CA 60.284 60.284 59.848 0.436 RESID 34 (K): CB 31.400 31.400 32.118 -0.719 RESID 34 (K): H 8.236 8.236 8.351 -0.115 RESID 35 (E): N 117.482 117.482 119.272 -1.790 RESID 35 (E): HA 3.997 3.997 4.036 -0.039 RESID 35 (E): C 174.549 174.549 178.506 -3.957 RESID 35 (E): CA 59.229 59.229 59.067 0.162 RESID 35 (E): CB 28.833 28.833 29.085 -0.253 RESID 35 (E): H 7.734 7.734 7.591 0.143 RESID 36 (L): N 124.601 124.601 119.901 4.700 RESID 36 (L): HA 2.688 2.688 3.890 -1.202 RESID 36 (L): C 174.780 174.780 179.022 -4.242 RESID 36 (L): CA 59.327 59.327 57.665 1.662 RESID 36 (L): CB 41.635 41.635 41.229 0.406 RESID 36 (L): H 8.308 8.308 7.782 0.526 RESID 37 (L): N 118.901 118.901 118.618 0.283 RESID 37 (L): HA 3.733 3.733 3.955 -0.222 RESID 37 (L): C 174.771 174.771 179.531 -4.760 RESID 37 (L): CA 57.913 57.913 57.937 -0.024 RESID 37 (L): CB 41.286 41.286 41.240 0.046 RESID 37 (L): H 8.663 8.663 8.463 0.200 RESID 38 (Q): N 114.582 114.582 118.196 -3.614 RESID 38 (Q): HA 3.957 3.957 4.042 -0.085 RESID 38 (Q): C 175.747 175.747 177.675 -1.928 RESID 38 (Q): CA 58.171 58.171 58.812 -0.641 RESID 38 (Q): CB 28.629 28.629 28.915 -0.286 RESID 38 (Q): H 8.507 8.507 8.160 0.347 RESID 39 (T): N 110.227 110.227 114.265 -4.038 RESID 39 (T): HA 4.252 4.252 3.877 0.375 RESID 39 (T): C 176.966 176.966 176.082 0.884 RESID 39 (T): CA 64.485 64.485 65.479 -0.994 RESID 39 (T): CB 69.254 69.254 68.747 0.507 RESID 39 (T): H 7.845 7.845 7.924 -0.079 RESID 40 (E): N 117.400 117.400 119.049 -1.649 RESID 40 (E): HA 4.150 4.150 4.118 0.032 RESID 40 (E): C 177.343 177.343 176.831 0.512 RESID 40 (E): CA 56.569 56.569 58.449 -1.880 RESID 40 (E): CB 29.581 29.581 30.057 -0.476 RESID 40 (E): H 8.460 8.460 7.959 0.501 RESID 41 (L): HA 5.027 5.027 4.615 0.412 RESID 41 (L): C 176.458 176.458 177.982 -1.524 RESID 41 (L): CA 52.435 52.435 53.810 -1.375 RESID 41 (L): CB 43.307 43.307 42.549 0.758 RESID 42 (S): N 116.528 116.528 120.647 -4.119 RESID 42 (S): HA 4.062 4.062 4.461 -0.399 RESID 42 (S): CA 61.213 61.213 61.659 -0.446 RESID 42 (S): CB 62.378 62.378 62.847 -0.469 RESID 42 (S): H 8.246 8.246 9.070 -0.824 RESID 43 (G): N 111.367 111.367 109.077 2.290 RESID 43 (G): C 177.750 177.750 175.819 1.931 RESID 43 (G): CA 45.738 45.738 46.419 -0.681 RESID 43 (G): H 8.850 8.850 8.668 0.182 RESID 44 (F): N 122.213 122.213 121.324 0.889 RESID 44 (F): HA 4.363 4.363 4.118 0.245 RESID 44 (F): C 176.428 176.428 177.136 -0.708 RESID 44 (F): CA 59.513 59.513 59.665 -0.152 RESID 44 (F): CB 39.332 39.332 38.147 1.185 RESID 44 (F): H 7.936 7.936 8.075 -0.139 RESID 45 (L): N 119.395 119.395 120.588 -1.193 RESID 45 (L): HA 4.031 4.031 3.391 0.640 RESID 45 (L): C 177.212 177.212 179.123 -1.911 RESID 45 (L): CA 57.368 57.368 57.182 0.186 RESID 45 (L): CB 40.041 40.041 40.506 -0.465 RESID 45 (L): H 8.133 8.133 6.669 1.464 RESID 46 (D): N 117.384 117.384 118.752 -1.368 RESID 46 (D): HA 4.382 4.382 4.301 0.081 RESID 46 (D): C 176.684 176.684 178.200 -1.516 RESID 46 (D): CA 55.312 55.312 56.783 -1.471 RESID 46 (D): CB 40.540 40.540 39.912 0.628 RESID 46 (D): H 8.139 8.139 8.341 -0.202 RESID 47 (A): N 121.052 121.052 122.393 -1.341 RESID 47 (A): HA 4.164 4.164 4.040 0.124 RESID 47 (A): CA 52.545 52.545 54.660 -2.115 RESID 47 (A): CB 18.349 18.349 18.363 -0.014 RESID 47 (A): H 7.637 7.637 7.822 -0.185 RESID 48 (Q): N 116.271 116.271 117.503 -1.232 RESID 48 (Q): HA 4.140 4.140 4.005 0.135 RESID 48 (Q): CA 54.979 54.979 58.324 -3.345 RESID 48 (Q): CB 28.071 28.071 28.383 -0.312 RESID 48 (Q): H 7.661 7.661 7.720 -0.059 RESID 49 (K): HA 4.129 4.129 4.079 0.050 RESID 49 (K): C 177.345 177.345 177.141 0.204 RESID 49 (K): CA 56.247 56.247 58.181 -1.933 RESID 49 (K): CB 31.780 31.780 32.761 -0.981 RESID 50 (D): N 118.526 118.526 117.862 0.664 RESID 50 (D): HA 4.657 4.657 4.772 -0.115 RESID 50 (D): C 177.422 177.422 176.023 1.399 RESID 50 (D): CA 53.834 53.834 53.315 0.519 RESID 50 (D): CB 41.689 41.689 40.987 0.702 RESID 50 (D): H 7.975 7.975 7.730 0.245 RESID 51 (V): N 120.868 120.868 125.084 -4.216 RESID 51 (V): HA 3.980 3.980 3.795 0.185 RESID 51 (V): C 177.212 177.212 176.848 0.364 RESID 51 (V): CA 63.349 63.349 64.907 -1.558 RESID 51 (V): CB 31.736 31.736 32.307 -0.571 RESID 51 (V): H 8.225 8.225 8.727 -0.502 RESID 52 (D): N 121.054 121.054 120.320 0.734 RESID 52 (D): HA 4.778 4.778 4.303 0.475 RESID 52 (D): C 176.912 176.912 178.178 -1.266 RESID 52 (D): CA 53.389 53.389 57.159 -3.770 RESID 52 (D): CB 40.072 40.072 39.851 0.221 RESID 52 (D): H 8.403 8.403 8.083 0.320 RESID 53 (A): N 123.449 123.449 122.177 1.272 RESID 53 (A): HA 3.937 3.937 4.038 -0.101 RESID 53 (A): C 174.124 174.124 179.182 -5.058 RESID 53 (A): CA 54.963 54.963 54.857 0.106 RESID 53 (A): CB 18.873 18.873 18.422 0.452 RESID 53 (A): H 7.757 7.757 7.832 -0.075 RESID 54 (V): N 116.105 116.105 118.357 -2.252 RESID 54 (V): HA 3.458 3.458 3.530 -0.072 RESID 54 (V): C 176.953 176.953 177.444 -0.491 RESID 54 (V): CA 65.895 65.895 66.973 -1.078 RESID 54 (V): CB 30.580 30.580 31.627 -1.047 RESID 54 (V): H 8.281 8.281 8.066 0.215 RESID 55 (D): N 120.466 120.466 119.701 0.765 RESID 55 (D): HA 4.165 4.165 4.360 -0.195 RESID 55 (D): C 174.997 174.997 178.123 -3.126 RESID 55 (D): CA 57.200 57.200 57.538 -0.337 RESID 55 (D): CB 40.520 40.520 40.707 -0.187 RESID 55 (D): H 7.667 7.667 8.079 -0.412 RESID 56 (K): N 119.065 119.065 119.252 -0.187 RESID 56 (K): HA 3.979 3.979 4.002 -0.023 RESID 56 (K): C 174.602 174.602 179.254 -4.652 RESID 56 (K): CA 58.545 58.545 59.365 -0.820 RESID 56 (K): CB 31.600 31.600 32.555 -0.955 RESID 56 (K): H 7.628 7.628 7.492 0.136 RESID 57 (V): N 119.756 119.756 119.588 0.168 RESID 57 (V): HA 3.727 3.727 3.662 0.065 RESID 57 (V): C 175.782 175.782 178.337 -2.555 RESID 57 (V): CA 65.599 65.599 66.114 -0.515 RESID 57 (V): CB 31.247 31.247 31.924 -0.676 RESID 57 (V): H 7.920 7.920 8.090 -0.170 RESID 58 (M): N 118.541 118.541 119.849 -1.308 RESID 58 (M): HA 3.936 3.936 4.068 -0.132 RESID 58 (M): C 176.330 176.330 177.325 -0.995 RESID 58 (M): CA 58.620 58.620 58.673 -0.054 RESID 58 (M): CB 32.002 32.002 32.212 -0.211 RESID 58 (M): H 8.426 8.426 8.245 0.181 RESID 59 (K): N 116.084 116.084 118.188 -2.104 RESID 59 (K): HA 3.936 3.936 3.903 0.033 RESID 59 (K): C 176.918 176.918 178.467 -1.549 RESID 59 (K): CA 58.674 58.674 59.748 -1.074 RESID 59 (K): CB 32.602 32.602 32.037 0.565 RESID 59 (K): H 7.623 7.623 7.870 -0.247 RESID 60 (E): N 117.227 117.227 118.139 -0.912 RESID 60 (E): HA 4.055 4.055 4.114 -0.059 RESID 60 (E): C 175.146 175.146 179.107 -3.961 RESID 60 (E): CA 58.031 58.031 58.826 -0.795 RESID 60 (E): CB 29.315 29.315 29.219 0.096 RESID 60 (E): H 7.592 7.592 7.665 -0.073 RESID 61 (L): N 116.051 116.051 119.841 -3.790 RESID 61 (L): HA 4.363 4.363 4.130 0.233 RESID 61 (L): CA 54.859 54.859 57.316 -2.458 RESID 61 (L): CB 43.577 43.577 42.027 1.550 RESID 61 (L): H 8.045 8.045 7.218 0.827 RESID 62 (D): N 116.891 116.891 115.925 0.966 RESID 62 (D): HA 4.700 4.700 4.920 -0.220 RESID 62 (D): C 176.806 176.806 176.383 0.423 RESID 62 (D): CA 53.116 53.116 52.784 0.332 RESID 62 (D): CB 38.651 38.651 39.694 -1.043 RESID 62 (D): H 8.008 8.008 7.987 0.021 RESID 63 (E): N 129.185 129.185 121.717 7.468 RESID 63 (E): HA 4.054 4.054 3.988 0.066 RESID 63 (E): C 175.826 175.826 177.375 -1.549 RESID 63 (E): CA 58.318 58.318 59.066 -0.748 RESID 63 (E): CB 30.218 30.218 29.648 0.570 RESID 63 (E): H 8.347 8.347 8.390 -0.043 RESID 64 (N): N 112.618 112.618 114.369 -1.751 RESID 64 (N): HA 4.748 4.748 4.522 0.226 RESID 64 (N): C 176.855 176.855 176.598 0.257 RESID 64 (N): CA 51.626 51.626 53.471 -1.845 RESID 64 (N): CB 36.873 36.873 38.700 -1.827 RESID 64 (N): H 7.978 7.978 8.327 -0.349 RESID 65 (G): N 109.111 109.111 108.872 0.239 RESID 65 (G): C 178.426 178.426 174.617 3.809 RESID 65 (G): CA 47.039 47.039 45.747 1.292 RESID 65 (G): H 7.543 7.543 8.090 -0.547 RESID 66 (D): N 119.205 119.205 118.946 0.259 RESID 66 (D): HA 4.541 4.541 4.442 0.099 RESID 66 (D): C 176.015 176.015 177.617 -1.602 RESID 66 (D): CA 52.839 52.839 54.789 -1.950 RESID 66 (D): CB 39.876 39.876 40.188 -0.312 RESID 66 (D): H 8.113 8.113 8.023 0.090 RESID 67 (G): N 113.254 113.254 106.039 7.215 RESID 67 (G): C 180.780 180.780 173.591 7.189 RESID 67 (G): CA 45.213 45.213 44.972 0.241 RESID 67 (G): H 10.267 10.267 8.646 1.621 RESID 68 (E): N 116.975 116.975 119.299 -2.324 RESID 68 (E): HA 4.810 4.810 4.717 0.093 RESID 68 (E): C 178.130 178.130 175.252 2.878 RESID 68 (E): CA 54.130 54.130 54.811 -0.681 RESID 68 (E): CB 35.752 35.752 33.707 2.045 RESID 68 (E): H 7.714 7.714 8.572 -0.858 RESID 69 (V): N 125.146 125.146 123.363 1.783 RESID 69 (V): HA 5.249 5.249 4.634 0.615 RESID 69 (V): C 177.413 177.413 175.300 2.113 RESID 69 (V): CA 60.702 60.702 61.701 -0.999 RESID 69 (V): CB 33.487 33.487 33.541 -0.054 RESID 69 (V): H 9.389 9.389 8.178 1.211 RESID 70 (D): N 129.202 129.202 126.232 2.970 RESID 70 (D): HA 5.169 5.169 5.038 0.131 RESID 70 (D): C 178.332 178.332 177.070 1.262 RESID 70 (D): CA 52.145 52.145 52.498 -0.353 RESID 70 (D): CB 41.097 41.097 43.080 -1.983 RESID 70 (D): H 9.109 9.109 8.809 0.300 RESID 71 (F): N 118.298 118.298 123.604 -5.306 RESID 71 (F): HA 2.927 2.927 3.534 -0.607 RESID 71 (F): C 176.763 176.763 176.688 0.075 RESID 71 (F): CA 63.051 63.051 62.032 1.019 RESID 71 (F): CB 38.989 38.989 38.762 0.227 RESID 71 (F): H 8.938 8.938 8.911 0.027 RESID 72 (Q): N 116.762 116.762 116.836 -0.074 RESID 72 (Q): HA 3.694 3.694 3.803 -0.109 RESID 72 (Q): C 175.208 175.208 178.428 -3.220 RESID 72 (Q): CA 59.219 59.219 59.696 -0.477 RESID 72 (Q): CB 27.806 27.806 27.974 -0.168 RESID 72 (Q): H 7.997 7.997 8.730 -0.733 RESID 73 (E): N 120.146 120.146 119.983 0.163 RESID 73 (E): HA 4.096 4.096 4.016 0.080 RESID 73 (E): C 174.746 174.746 178.760 -4.014 RESID 73 (E): CA 58.104 58.104 59.426 -1.322 RESID 73 (E): CB 29.846 29.846 29.448 0.398 RESID 73 (E): H 8.289 8.289 7.565 0.724 RESID 74 (Y): N 121.506 121.506 121.230 0.276 RESID 74 (Y): HA 4.113 4.113 4.124 -0.011 RESID 74 (Y): C 176.925 176.925 177.572 -0.647 RESID 74 (Y): CA 59.101 59.101 61.724 -2.623 RESID 74 (Y): CB 37.372 37.372 38.825 -1.453 RESID 74 (Y): H 8.324 8.324 8.496 -0.172 RESID 75 (V): N 120.725 120.725 116.411 4.314 RESID 75 (V): HA 2.873 2.873 3.258 -0.385 RESID 75 (V): C 176.738 176.738 177.211 -0.473 RESID 75 (V): CA 65.880 65.880 66.077 -0.197 RESID 75 (V): CB 31.000 31.000 31.066 -0.066 RESID 75 (V): H 8.074 8.074 8.151 -0.077 RESID 76 (V): N 120.118 120.118 120.935 -0.817 RESID 76 (V): HA 3.420 3.420 3.503 -0.083 RESID 76 (V): C 174.620 174.620 177.968 -3.348 RESID 76 (V): CA 66.409 66.409 66.222 0.188 RESID 76 (V): CB 30.776 30.776 31.505 -0.729 RESID 76 (V): H 7.119 7.119 7.263 -0.144 RESID 77 (L): N 120.709 120.709 120.777 -0.068 RESID 77 (L): HA 4.030 4.030 3.984 0.046 RESID 77 (L): C 175.943 175.943 178.423 -2.480 RESID 77 (L): CA 56.940 56.940 58.062 -1.122 RESID 77 (L): CB 41.108 41.108 41.901 -0.793 RESID 77 (L): H 6.865 6.865 7.950 -1.085 RESID 78 (V): N 116.930 116.930 115.894 1.036 RESID 78 (V): HA 3.140 3.140 3.676 -0.536 RESID 78 (V): C 174.150 174.150 177.632 -3.482 RESID 78 (V): CA 66.378 66.378 65.349 1.029 RESID 78 (V): CB 30.229 30.229 30.404 -0.175 RESID 78 (V): H 7.539 7.539 7.991 -0.452 RESID 79 (A): N 124.551 124.551 123.075 1.476 RESID 79 (A): HA 3.692 3.692 3.905 -0.213 RESID 79 (A): C 175.111 175.111 179.173 -4.062 RESID 79 (A): CA 55.492 55.492 55.221 0.271 RESID 79 (A): CB 17.463 17.463 18.010 -0.547 RESID 79 (A): H 8.918 8.918 8.239 0.679 RESID 80 (A): N 120.223 120.223 120.985 -0.762 RESID 80 (A): HA 4.065 4.065 4.127 -0.062 RESID 80 (A): C 171.473 171.473 179.300 -7.827 RESID 80 (A): CA 54.926 54.926 54.536 0.390 RESID 80 (A): CB 17.426 17.426 18.425 -0.999 RESID 80 (A): H 7.760 7.760 7.651 0.109 RESID 81 (L): N 119.090 119.090 119.750 -0.660 RESID 81 (L): HA 4.088 4.088 3.968 0.120 RESID 81 (L): C 174.008 174.008 178.599 -4.591 RESID 81 (L): CA 57.657 57.657 57.762 -0.105 RESID 81 (L): CB 42.231 42.231 41.606 0.625 RESID 81 (L): H 8.542 8.542 8.055 0.487 RESID 82 (T): N 119.585 119.585 113.888 5.697 RESID 82 (T): HA 4.332 4.332 3.977 0.355 RESID 82 (T): C 176.758 176.758 176.487 0.271 RESID 82 (T): CA 67.286 67.286 65.542 1.744 RESID 82 (T): CB 68.127 68.127 68.448 -0.321 RESID 82 (T): H 8.421 8.421 8.081 0.340 RESID 83 (V): N 121.934 121.934 120.796 1.138 RESID 83 (V): HA 3.715 3.715 3.723 -0.008 RESID 83 (V): C 175.556 175.556 177.785 -2.229 RESID 83 (V): CA 66.903 66.903 65.201 1.702 RESID 83 (V): CB 31.546 31.546 30.933 0.613 RESID 83 (V): H 8.077 8.077 7.313 0.764 RESID 84 (A): N 121.367 121.367 122.554 -1.187 RESID 84 (A): HA 4.201 4.201 4.325 -0.124 RESID 84 (A): C 173.936 173.936 179.416 -5.480 RESID 84 (A): CA 55.280 55.280 55.143 0.137 RESID 84 (A): CB 17.607 17.607 17.830 -0.223 RESID 84 (A): H 7.835 7.835 8.154 -0.319 RESID 85 (C): N 116.731 116.731 116.063 0.668 RESID 85 (C): HA 4.237 4.237 3.736 0.501 RESID 85 (C): CA 56.651 56.651 64.419 -7.768 RESID 85 (C): CB 38.970 38.970 27.277 11.693 RESID 85 (C): H 8.244 8.244 7.938 0.306 RESID 86 (N): HA 4.383 4.383 4.511 -0.128 RESID 86 (N): CA 54.979 54.979 56.052 -1.073 RESID 86 (N): CB 40.491 40.491 37.828 2.663 RESID 87 (N): N 120.372 120.372 120.134 0.238 RESID 87 (N): HA 4.397 4.397 4.787 -0.390 RESID 87 (N): CA 54.969 54.969 56.231 -1.262 RESID 87 (N): CB 37.388 37.388 38.738 -1.350 RESID 87 (N): H 7.539 7.539 7.846 -0.307 RESID 88 (F): N 118.684 118.684 119.272 -0.588 RESID 88 (F): HA 4.372 4.372 4.498 -0.126 RESID 88 (F): C 177.050 177.050 177.680 -0.630 RESID 88 (F): CA 59.373 59.373 60.209 -0.836 RESID 88 (F): CB 39.019 39.019 38.430 0.589 RESID 88 (F): H 7.862 7.862 8.803 -0.941 RESID 89 (F): N 118.515 118.515 119.824 -1.309 RESID 89 (F): HA 4.288 4.288 4.072 0.216 RESID 89 (F): CA 59.258 59.258 62.099 -2.841 RESID 89 (F): CB 39.232 39.232 38.790 0.442 RESID 89 (F): H 7.898 7.898 7.607 0.291 RESID 90 (W): N 118.964 118.964 117.866 1.098 RESID 90 (W): HA 4.485 4.485 4.350 0.135 RESID 90 (W): C 174.481 174.481 177.952 -3.471 RESID 90 (W): CA 57.371 57.371 59.381 -2.010 RESID 90 (W): CB 29.276 29.276 29.415 -0.139 RESID 90 (W): H 7.773 7.773 7.630 0.143 RESID 91 (E): N 120.150 120.150 117.782 2.368 RESID 91 (E): HA 4.057 4.057 4.077 -0.020 RESID 91 (E): CA 57.977 57.977 57.791 0.186 RESID 91 (E): CB 30.094 30.094 29.926 0.168 RESID 91 (E): H 7.812 7.812 7.587 0.225 RESID 92 (N): HA 4.668 4.668 4.193 0.475 RESID 92 (N): C 175.577 175.577 173.833 1.744 RESID 92 (N): CA 52.806 52.806 54.251 -1.444 RESID 92 (N): CB 38.795 38.795 36.933 1.862 N HA C CA CB H RESID 3 (E): 2.597 0.046 -4.910 1.066 -0.537 0.637 RESID 4 (L): 3.292 -0.120 ----- 0.641 0.237 1.174 RESID 5 (E): ----- -0.008 -5.018 0.440 -0.151 ----- RESID 6 (T): 0.035 0.017 0.719 -0.243 -0.351 0.786 RESID 7 (A): 1.319 0.032 -5.908 -0.142 -0.827 0.785 RESID 8 (M): 0.539 0.128 -3.287 2.442 -6.258 0.716 RESID 9 (E): -0.488 -0.079 -4.562 -0.279 -0.567 0.299 RESID 10 (T): 2.476 -0.026 1.215 1.037 -0.672 0.094 RESID 11 (L): -2.049 -0.330 ----- 0.484 0.594 0.557 RESID 12 (I): -0.552 0.692 -2.652 -0.286 1.495 0.034 RESID 13 (N): 2.855 -0.028 -3.258 -0.268 -0.826 0.612 RESID 14 (V): 2.623 0.035 -1.459 0.347 0.383 0.775 RESID 15 (F): -4.929 -0.442 -0.914 -0.453 -0.203 -1.401 RESID 16 (H): -3.328 0.665 -1.663 -1.378 -1.058 -0.533 RESID 17 (A): 1.579 0.174 -5.085 -1.298 -0.615 -0.121 RESID 18 (H): -3.385 0.229 -0.855 -2.250 2.593 -1.041 RESID 19 (S): -3.009 -0.581 -0.435 0.047 -1.947 0.242 RESID 20 (G): 2.598 ----- 4.528 -1.334 ----- -0.575 RESID 21 (K): 0.594 -0.126 -0.968 0.459 -0.816 -0.531 RESID 22 (E): -2.155 0.204 0.611 -1.606 3.142 1.617 RESID 23 (G): 0.734 ----- ----- 0.136 ----- -0.387 RESID 24 (D): ----- 0.001 -3.505 -0.046 2.322 ----- RESID 25 (K): ----- 0.417 ----- -1.761 -1.482 ----- RESID 26 (Y): 5.319 0.212 3.684 -4.079 -0.934 1.032 RESID 27 (K): -3.653 0.484 3.597 0.015 3.195 -0.606 RESID 28 (L): -0.626 0.286 2.157 -1.365 -2.010 1.305 RESID 29 (S): 1.315 -0.237 3.760 -0.231 -0.321 1.111 RESID 30 (K): -6.600 -0.079 -2.904 0.122 -0.697 -0.307 RESID 31 (K): 0.893 -0.099 -4.431 -0.113 0.418 0.168 RESID 32 (E): -0.072 -0.074 -4.044 -0.465 1.390 -0.563 RESID 33 (L): -2.155 -0.014 -2.152 -0.727 -1.046 0.661 RESID 34 (K): 0.492 -0.180 -2.619 0.436 -0.719 -0.115 RESID 35 (E): -1.790 -0.039 -3.957 0.162 -0.253 0.143 RESID 36 (L): 4.700 -1.202 -4.242 1.662 0.406 0.526 RESID 37 (L): 0.283 -0.222 -4.760 -0.024 0.046 0.200 RESID 38 (Q): -3.614 -0.085 -1.928 -0.641 -0.286 0.347 RESID 39 (T): -4.038 0.375 0.884 -0.994 0.507 -0.079 RESID 40 (E): -1.649 0.032 0.512 -1.880 -0.476 0.501 RESID 41 (L): ----- 0.412 -1.524 -1.375 0.758 ----- RESID 42 (S): -4.119 -0.399 ----- -0.446 -0.469 -0.824 RESID 43 (G): 2.290 ----- 1.931 -0.681 ----- 0.182 RESID 44 (F): 0.889 0.245 -0.708 -0.152 1.185 -0.139 RESID 45 (L): -1.193 0.640 -1.911 0.186 -0.465 1.464 RESID 46 (D): -1.368 0.081 -1.516 -1.471 0.628 -0.202 RESID 47 (A): -1.341 0.124 ----- -2.115 -0.014 -0.185 RESID 48 (Q): -1.232 0.135 ----- -3.345 -0.312 -0.059 RESID 49 (K): ----- 0.050 0.204 -1.933 -0.981 ----- RESID 50 (D): 0.664 -0.115 1.399 0.519 0.702 0.245 RESID 51 (V): -4.216 0.185 0.364 -1.558 -0.571 -0.502 RESID 52 (D): 0.734 0.475 -1.266 -3.770 0.221 0.320 RESID 53 (A): 1.272 -0.101 -5.058 0.106 0.452 -0.075 RESID 54 (V): -2.252 -0.072 -0.491 -1.078 -1.047 0.215 RESID 55 (D): 0.765 -0.195 -3.126 -0.337 -0.187 -0.412 RESID 56 (K): -0.187 -0.023 -4.652 -0.820 -0.955 0.136 RESID 57 (V): 0.168 0.065 -2.555 -0.515 -0.676 -0.170 RESID 58 (M): -1.308 -0.132 -0.995 -0.054 -0.211 0.181 RESID 59 (K): -2.104 0.033 -1.549 -1.074 0.565 -0.247 RESID 60 (E): -0.912 -0.059 -3.961 -0.795 0.096 -0.073 RESID 61 (L): -3.790 0.233 ----- -2.458 1.550 0.827 RESID 62 (D): 0.966 -0.220 0.423 0.332 -1.043 0.021 RESID 63 (E): 7.468 0.066 -1.549 -0.748 0.570 -0.043 RESID 64 (N): -1.751 0.226 0.257 -1.845 -1.827 -0.349 RESID 65 (G): 0.239 ----- 3.809 1.292 ----- -0.547 RESID 66 (D): 0.259 0.099 -1.602 -1.950 -0.312 0.090 RESID 67 (G): 7.215 ----- 7.189 0.241 ----- 1.621 RESID 68 (E): -2.324 0.093 2.878 -0.681 2.045 -0.858 RESID 69 (V): 1.783 0.615 2.113 -0.999 -0.054 1.211 RESID 70 (D): 2.970 0.131 1.262 -0.353 -1.983 0.300 RESID 71 (F): -5.306 -0.607 0.075 1.019 0.227 0.027 RESID 72 (Q): -0.074 -0.109 -3.220 -0.477 -0.168 -0.733 RESID 73 (E): 0.163 0.080 -4.014 -1.322 0.398 0.724 RESID 74 (Y): 0.276 -0.011 -0.647 -2.623 -1.453 -0.172 RESID 75 (V): 4.314 -0.385 -0.473 -0.197 -0.066 -0.077 RESID 76 (V): -0.817 -0.083 -3.348 0.188 -0.729 -0.144 RESID 77 (L): -0.068 0.046 -2.480 -1.122 -0.793 -1.085 RESID 78 (V): 1.036 -0.536 -3.482 1.029 -0.175 -0.452 RESID 79 (A): 1.476 -0.213 -4.062 0.271 -0.547 0.679 RESID 80 (A): -0.762 -0.062 -7.827 0.390 -0.999 0.109 RESID 81 (L): -0.660 0.120 -4.591 -0.105 0.625 0.487 RESID 82 (T): 5.697 0.355 0.271 1.744 -0.321 0.340 RESID 83 (V): 1.138 -0.008 -2.229 1.702 0.613 0.764 RESID 84 (A): -1.187 -0.124 -5.480 0.137 -0.223 -0.319 RESID 85 (C): 0.668 0.501 ----- -7.768 11.693 0.306 RESID 86 (N): ----- -0.128 ----- -1.073 2.663 ----- RESID 87 (N): 0.238 -0.390 ----- -1.262 -1.350 -0.307 RESID 88 (F): -0.588 -0.126 -0.630 -0.836 0.589 -0.941 RESID 89 (F): -1.309 0.216 ----- -2.841 0.442 0.291 RESID 90 (W): 1.098 0.135 -3.471 -2.010 -0.139 0.143 RESID 91 (E): 2.368 -0.020 ----- 0.186 0.168 0.225 RESID 92 (N): ----- 0.475 1.744 -1.444 1.862 ----- DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 84 Average Difference: 0.017 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 96 Average Difference: -0.042 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 3.126 ppm Count: 78 Average Difference: 1.355 +/- 2.835 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 91 Average Difference: 0.630 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.784 ppm Count: 86 Average Difference: -0.040 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 84 Average Difference: -0.130 +/- 0.621 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.186 1.048 RESID 2 (S): HA 4.750 4.750 4.487 0.263 RESID 2 (S): C 178.105 178.105 175.612 2.493 RESID 2 (S): CA 57.133 57.133 58.114 -0.981 RESID 2 (S): CB 64.624 64.624 64.239 0.385 RESID 2 (S): H 9.007 9.007 8.203 0.804 RESID 3 (E): N 123.466 123.466 122.134 1.332 RESID 3 (E): HA 4.139 4.139 4.047 0.092 RESID 3 (E): C 173.854 173.854 178.783 -4.929 RESID 3 (E): CA 60.110 60.110 59.172 0.938 RESID 3 (E): CB 28.900 28.900 29.602 -0.702 RESID 3 (E): H 9.436 9.436 8.797 0.639 RESID 4 (L): N 119.878 119.878 118.419 1.459 RESID 4 (L): HA 4.086 4.086 4.001 0.085 RESID 4 (L): CA 57.909 57.909 57.451 0.458 RESID 4 (L): CB 41.405 41.405 41.265 0.140 RESID 4 (L): H 8.891 8.891 8.196 0.695 RESID 5 (E): HA 4.011 4.011 4.048 -0.037 RESID 5 (E): C 173.709 173.709 178.832 -5.123 RESID 5 (E): CA 59.596 59.596 59.568 0.028 RESID 5 (E): CB 29.055 29.055 29.246 -0.191 RESID 6 (T): N 116.614 116.614 116.114 0.500 RESID 6 (T): HA 4.019 4.019 4.036 -0.017 RESID 6 (T): C 176.965 176.965 176.170 0.795 RESID 6 (T): CA 66.175 66.175 66.375 -0.200 RESID 6 (T): CB 68.280 68.280 68.626 -0.346 RESID 6 (T): H 8.316 8.316 7.514 0.802 RESID 7 (A): N 126.118 126.118 124.662 1.456 RESID 7 (A): HA 4.136 4.136 4.065 0.071 RESID 7 (A): C 173.544 173.544 179.644 -6.100 RESID 7 (A): CA 54.838 54.838 54.975 -0.137 RESID 7 (A): CB 17.450 17.450 18.274 -0.824 RESID 7 (A): H 8.167 8.167 7.502 0.665 RESID 8 (M): N 117.610 117.610 117.397 0.213 RESID 8 (M): HA 4.174 4.174 4.013 0.161 RESID 8 (M): C 175.513 175.513 178.693 -3.180 RESID 8 (M): CA 61.988 61.988 59.688 2.300 RESID 8 (M): CB 26.277 26.277 32.464 -6.187 RESID 8 (M): H 8.286 8.286 7.723 0.563 RESID 9 (E): N 117.751 117.751 119.111 -1.360 RESID 9 (E): HA 3.920 3.920 4.033 -0.113 RESID 9 (E): C 174.479 174.479 178.938 -4.459 RESID 9 (E): CA 59.419 59.419 59.467 -0.048 RESID 9 (E): CB 29.014 29.014 29.579 -0.565 RESID 9 (E): H 8.055 8.055 7.994 0.061 RESID 10 (T): N 117.936 117.936 115.161 2.775 RESID 10 (T): HA 4.083 4.083 4.044 0.039 RESID 10 (T): C 177.781 177.781 176.664 1.117 RESID 10 (T): CA 66.869 66.869 66.388 0.481 RESID 10 (T): CB 67.663 67.663 68.665 -1.002 RESID 10 (T): H 8.398 8.398 8.277 0.121 RESID 11 (L): N 119.632 119.632 122.237 -2.605 RESID 11 (L): HA 3.956 3.956 4.324 -0.368 RESID 11 (L): CA 58.868 58.868 58.563 0.305 RESID 11 (L): CB 41.597 41.597 41.328 0.269 RESID 11 (L): H 8.134 8.134 7.537 0.597 RESID 12 (I): N 119.532 119.532 119.891 -0.359 RESID 12 (I): HA 3.968 3.968 3.263 0.705 RESID 12 (I): C 175.378 175.378 178.048 -2.670 RESID 12 (I): CA 65.372 65.372 65.626 -0.254 RESID 12 (I): CB 38.932 38.932 37.307 1.625 RESID 12 (I): H 7.751 7.751 7.637 0.114 RESID 13 (N): N 121.617 121.617 118.570 3.047 RESID 13 (N): HA 4.527 4.527 4.455 0.072 RESID 13 (N): C 174.457 174.457 177.703 -3.246 RESID 13 (N): CA 56.060 56.060 56.328 -0.268 RESID 13 (N): CB 37.657 37.657 38.286 -0.629 RESID 13 (N): H 9.012 9.012 8.480 0.532 RESID 14 (V): N 120.538 120.538 119.726 0.812 RESID 14 (V): HA 3.815 3.815 3.403 0.412 RESID 14 (V): C 176.194 176.194 177.756 -1.562 RESID 14 (V): CA 66.080 66.080 65.773 0.307 RESID 14 (V): CB 31.571 31.571 31.215 0.356 RESID 14 (V): H 8.951 8.951 8.168 0.783 RESID 15 (F): N 117.397 117.397 121.865 -4.468 RESID 15 (F): HA 3.469 3.469 4.082 -0.613 RESID 15 (F): C 176.028 176.028 177.486 -1.458 RESID 15 (F): CA 62.163 62.163 61.879 0.284 RESID 15 (F): CB 38.935 38.935 39.094 -0.159 RESID 15 (F): H 6.953 6.953 8.635 -1.682 RESID 16 (H): N 115.032 115.032 119.673 -4.641 RESID 16 (H): HA 4.836 4.836 4.035 0.801 RESID 16 (H): C 176.028 176.028 177.301 -1.273 RESID 16 (H): CA 58.017 58.017 59.664 -1.647 RESID 16 (H): CB 28.281 28.281 29.788 -1.507 RESID 16 (H): H 7.736 7.736 8.721 -0.985 RESID 17 (A): N 123.252 123.252 121.028 2.224 RESID 17 (A): HA 4.048 4.048 3.864 0.184 RESID 17 (A): C 174.507 174.507 179.711 -5.204 RESID 17 (A): CA 53.695 53.695 54.996 -1.301 RESID 17 (A): CB 17.354 17.354 18.091 -0.737 RESID 17 (A): H 8.070 8.070 8.144 -0.074 RESID 18 (H): N 113.812 113.812 117.588 -3.776 RESID 18 (H): HA 4.390 4.390 4.158 0.232 RESID 18 (H): C 177.747 177.747 178.563 -0.816 RESID 18 (H): CA 56.935 56.935 58.178 -1.243 RESID 18 (H): CB 32.140 32.140 29.736 2.404 RESID 18 (H): H 7.043 7.043 8.275 -1.232 RESID 19 (S): N 113.634 113.634 116.141 -2.507 RESID 19 (S): HA 3.673 3.673 3.997 -0.324 RESID 19 (S): C 176.511 176.511 176.668 -0.157 RESID 19 (S): CA 60.926 60.926 61.117 -0.191 RESID 19 (S): CB 60.919 60.919 61.969 -1.050 RESID 19 (S): H 8.489 8.489 8.114 0.375 RESID 20 (G): N 111.572 111.572 109.056 2.516 RESID 20 (G): C 179.798 179.798 175.453 4.345 RESID 20 (G): CA 45.092 45.092 46.438 -1.345 RESID 20 (G): H 7.734 7.734 8.122 -0.388 RESID 21 (K): N 122.204 122.204 121.460 0.744 RESID 21 (K): HA 3.924 3.924 4.036 -0.112 RESID 21 (K): C 176.162 176.162 177.016 -0.854 RESID 21 (K): CA 59.096 59.096 58.514 0.582 RESID 21 (K): CB 31.900 31.900 32.694 -0.794 RESID 21 (K): H 7.196 7.196 7.658 -0.462 RESID 22 (E): N 115.840 115.840 118.033 -2.193 RESID 22 (E): HA 4.667 4.667 4.441 0.226 RESID 22 (E): C 176.511 176.511 175.808 0.703 RESID 22 (E): CA 53.781 53.781 55.322 -1.541 RESID 22 (E): CB 32.641 32.641 29.539 3.102 RESID 22 (E): H 9.363 9.363 7.421 1.942 RESID 23 (G): N 111.558 111.558 110.751 0.807 RESID 23 (G): CA 45.500 45.500 45.450 0.050 RESID 23 (G): H 7.710 7.710 8.046 -0.336 RESID 24 (D): HA 4.408 4.408 4.402 0.006 RESID 24 (D): C 173.495 173.495 177.091 -3.596 RESID 24 (D): CA 54.717 54.717 54.876 -0.159 RESID 24 (D): CB 42.060 42.060 39.574 2.486 RESID 25 (K): HA 4.287 4.287 3.840 0.447 RESID 25 (K): CA 57.529 57.529 59.309 -1.780 RESID 25 (K): CB 30.909 30.909 32.445 -1.536 RESID 26 (Y): N 119.467 119.467 114.992 4.475 RESID 26 (Y): HA 4.711 4.711 4.666 0.045 RESID 26 (Y): C 179.682 179.682 175.968 3.714 RESID 26 (Y): CA 55.824 55.824 59.652 -3.828 RESID 26 (Y): CB 37.671 37.671 38.520 -0.848 RESID 26 (Y): H 9.377 9.377 8.359 1.018 RESID 27 (K): N 114.770 114.770 118.363 -3.593 RESID 27 (K): HA 5.122 5.122 4.669 0.453 RESID 27 (K): C 178.721 178.721 175.436 3.285 RESID 27 (K): CA 54.727 54.727 54.868 -0.141 RESID 27 (K): CB 38.489 38.489 35.716 2.773 RESID 27 (K): H 7.100 7.100 7.576 -0.476 RESID 28 (L): N 125.858 125.858 124.843 1.015 RESID 28 (L): HA 5.183 5.183 4.949 0.234 RESID 28 (L): C 177.490 177.490 176.450 1.040 RESID 28 (L): CA 52.333 52.333 53.552 -1.219 RESID 28 (L): CB 42.586 42.586 44.369 -1.783 RESID 28 (L): H 9.750 9.750 8.352 1.398 RESID 29 (S): N 120.926 120.926 116.602 4.324 RESID 29 (S): HA 4.560 4.560 4.696 -0.136 RESID 29 (S): C 178.943 178.943 175.276 3.667 RESID 29 (S): CA 55.907 55.907 55.662 0.245 RESID 29 (S): CB 65.035 65.035 65.051 -0.016 RESID 29 (S): H 9.907 9.907 8.213 1.694 RESID 30 (K): N 120.263 120.263 126.984 -6.721 RESID 30 (K): HA 3.851 3.851 4.010 -0.159 RESID 30 (K): C 175.519 175.519 178.355 -2.836 RESID 30 (K): CA 60.660 60.660 60.151 0.509 RESID 30 (K): CB 31.738 31.738 32.386 -0.648 RESID 30 (K): H 8.838 8.838 8.977 -0.139 RESID 31 (K): N 118.292 118.292 117.891 0.401 RESID 31 (K): HA 3.922 3.922 4.004 -0.082 RESID 31 (K): C 174.664 174.664 179.010 -4.346 RESID 31 (K): CA 59.298 59.298 59.556 -0.258 RESID 31 (K): CB 32.665 32.665 32.192 0.473 RESID 31 (K): H 7.903 7.903 7.995 -0.092 RESID 32 (E): N 119.243 119.243 119.251 -0.008 RESID 32 (E): HA 3.907 3.907 3.978 -0.071 RESID 32 (E): C 174.836 174.836 178.966 -4.130 RESID 32 (E): CA 58.316 58.316 59.158 -0.842 RESID 32 (E): CB 30.877 30.877 29.603 1.274 RESID 32 (E): H 7.499 7.499 7.460 0.039 RESID 33 (L): N 119.432 119.432 119.469 -0.037 RESID 33 (L): HA 3.918 3.918 4.154 -0.236 RESID 33 (L): C 175.740 175.740 177.945 -2.205 RESID 33 (L): CA 57.269 57.269 57.138 0.131 RESID 33 (L): CB 40.981 40.981 41.020 -0.039 RESID 33 (L): H 9.062 9.062 8.360 0.702 RESID 34 (K): N 119.090 119.090 120.751 -1.661 RESID 34 (K): HA 3.654 3.654 3.829 -0.175 RESID 34 (K): C 175.916 175.916 178.261 -2.345 RESID 34 (K): CA 60.284 60.284 60.307 -0.023 RESID 34 (K): CB 31.400 31.400 32.038 -0.638 RESID 34 (K): H 8.236 8.236 8.478 -0.242 RESID 35 (E): N 117.482 117.482 119.316 -1.834 RESID 35 (E): HA 3.997 3.997 3.990 0.007 RESID 35 (E): C 174.549 174.549 178.634 -4.085 RESID 35 (E): CA 59.229 59.229 59.447 -0.218 RESID 35 (E): CB 28.833 28.833 29.310 -0.477 RESID 35 (E): H 7.734 7.734 7.673 0.061 RESID 36 (L): N 124.601 124.601 119.225 5.376 RESID 36 (L): HA 2.688 2.688 4.061 -1.373 RESID 36 (L): C 174.780 174.780 179.248 -4.468 RESID 36 (L): CA 59.327 59.327 58.029 1.298 RESID 36 (L): CB 41.635 41.635 41.193 0.442 RESID 36 (L): H 8.308 8.308 7.295 1.012 RESID 37 (L): N 118.901 118.901 118.902 -0.001 RESID 37 (L): HA 3.733 3.733 4.041 -0.308 RESID 37 (L): C 174.771 174.771 179.805 -5.034 RESID 37 (L): CA 57.913 57.913 57.832 0.081 RESID 37 (L): CB 41.286 41.286 41.452 -0.166 RESID 37 (L): H 8.663 8.663 8.409 0.254 RESID 38 (Q): N 114.582 114.582 119.336 -4.754 RESID 38 (Q): HA 3.957 3.957 4.034 -0.077 RESID 38 (Q): C 175.747 175.747 177.747 -2.000 RESID 38 (Q): CA 58.171 58.171 58.986 -0.815 RESID 38 (Q): CB 28.629 28.629 28.989 -0.360 RESID 38 (Q): H 8.507 8.507 8.391 0.116 RESID 39 (T): N 110.227 110.227 113.620 -3.393 RESID 39 (T): HA 4.252 4.252 3.816 0.436 RESID 39 (T): C 176.966 176.966 175.828 1.138 RESID 39 (T): CA 64.485 64.485 65.651 -1.166 RESID 39 (T): CB 69.254 69.254 68.949 0.305 RESID 39 (T): H 7.845 7.845 8.013 -0.168 RESID 40 (E): N 117.400 117.400 120.335 -2.935 RESID 40 (E): HA 4.150 4.150 4.196 -0.046 RESID 40 (E): C 177.343 177.343 176.621 0.722 RESID 40 (E): CA 56.569 56.569 58.086 -1.517 RESID 40 (E): CB 29.581 29.581 30.396 -0.815 RESID 40 (E): H 8.460 8.460 7.992 0.468 RESID 41 (L): HA 5.027 5.027 4.641 0.386 RESID 41 (L): C 176.458 176.458 177.235 -0.777 RESID 41 (L): CA 52.435 52.435 54.105 -1.670 RESID 41 (L): CB 43.307 43.307 43.093 0.214 RESID 42 (S): N 116.528 116.528 123.102 -6.574 RESID 42 (S): HA 4.062 4.062 4.415 -0.353 RESID 42 (S): CA 61.213 61.213 62.459 -1.246 RESID 42 (S): CB 62.378 62.378 62.806 -0.428 RESID 42 (S): H 8.246 8.246 9.106 -0.860 RESID 43 (G): N 111.367 111.367 109.068 2.299 RESID 43 (G): C 177.750 177.750 175.719 2.031 RESID 43 (G): CA 45.738 45.738 46.350 -0.612 RESID 43 (G): H 8.850 8.850 8.621 0.229 RESID 44 (F): N 122.213 122.213 121.215 0.998 RESID 44 (F): HA 4.363 4.363 4.112 0.251 RESID 44 (F): C 176.428 176.428 176.468 -0.040 RESID 44 (F): CA 59.513 59.513 59.573 -0.060 RESID 44 (F): CB 39.332 39.332 38.360 0.972 RESID 44 (F): H 7.936 7.936 7.959 -0.023 RESID 45 (L): N 119.395 119.395 119.369 0.026 RESID 45 (L): HA 4.031 4.031 3.370 0.661 RESID 45 (L): C 177.212 177.212 179.534 -2.322 RESID 45 (L): CA 57.368 57.368 57.444 -0.076 RESID 45 (L): CB 40.041 40.041 40.016 0.025 RESID 45 (L): H 8.133 8.133 6.780 1.353 RESID 46 (D): N 117.384 117.384 119.212 -1.828 RESID 46 (D): HA 4.382 4.382 4.336 0.046 RESID 46 (D): C 176.684 176.684 178.112 -1.428 RESID 46 (D): CA 55.312 55.312 57.111 -1.799 RESID 46 (D): CB 40.540 40.540 39.980 0.561 RESID 46 (D): H 8.139 8.139 8.407 -0.268 RESID 47 (A): N 121.052 121.052 121.185 -0.133 RESID 47 (A): HA 4.164 4.164 4.116 0.048 RESID 47 (A): CA 52.545 52.545 54.413 -1.868 RESID 47 (A): CB 18.349 18.349 18.527 -0.178 RESID 47 (A): H 7.637 7.637 7.655 -0.018 RESID 48 (Q): N 116.271 116.271 116.760 -0.489 RESID 48 (Q): HA 4.140 4.140 4.043 0.097 RESID 48 (Q): CA 54.979 54.979 58.157 -3.178 RESID 48 (Q): CB 28.071 28.071 28.550 -0.479 RESID 48 (Q): H 7.661 7.661 7.662 -0.001 RESID 49 (K): HA 4.129 4.129 4.092 0.037 RESID 49 (K): C 177.345 177.345 177.143 0.202 RESID 49 (K): CA 56.247 56.247 58.100 -1.853 RESID 49 (K): CB 31.780 31.780 32.813 -1.033 RESID 50 (D): N 118.526 118.526 118.759 -0.233 RESID 50 (D): HA 4.657 4.657 4.916 -0.259 RESID 50 (D): C 177.422 177.422 176.367 1.055 RESID 50 (D): CA 53.834 53.834 53.251 0.584 RESID 50 (D): CB 41.689 41.689 41.418 0.271 RESID 50 (D): H 7.975 7.975 7.638 0.337 RESID 51 (V): N 120.868 120.868 119.886 0.982 RESID 51 (V): HA 3.980 3.980 3.891 0.089 RESID 51 (V): C 177.212 177.212 176.829 0.383 RESID 51 (V): CA 63.349 63.349 65.253 -1.904 RESID 51 (V): CB 31.736 31.736 31.545 0.191 RESID 51 (V): H 8.225 8.225 8.490 -0.265 RESID 52 (D): N 121.054 121.054 122.203 -1.149 RESID 52 (D): HA 4.778 4.778 4.298 0.480 RESID 52 (D): C 176.912 176.912 177.812 -0.900 RESID 52 (D): CA 53.389 53.389 56.833 -3.444 RESID 52 (D): CB 40.072 40.072 40.095 -0.023 RESID 52 (D): H 8.403 8.403 8.352 0.051 RESID 53 (A): N 123.449 123.449 122.224 1.225 RESID 53 (A): HA 3.937 3.937 4.088 -0.151 RESID 53 (A): C 174.124 174.124 179.612 -5.488 RESID 53 (A): CA 54.963 54.963 54.919 0.044 RESID 53 (A): CB 18.873 18.873 18.249 0.624 RESID 53 (A): H 7.757 7.757 7.902 -0.145 RESID 54 (V): N 116.105 116.105 114.711 1.394 RESID 54 (V): HA 3.458 3.458 3.719 -0.261 RESID 54 (V): C 176.953 176.953 177.071 -0.118 RESID 54 (V): CA 65.895 65.895 66.114 -0.219 RESID 54 (V): CB 30.580 30.580 30.893 -0.313 RESID 54 (V): H 8.281 8.281 8.056 0.225 RESID 55 (D): N 120.466 120.466 120.899 -0.433 RESID 55 (D): HA 4.165 4.165 4.410 -0.245 RESID 55 (D): C 174.997 174.997 178.448 -3.451 RESID 55 (D): CA 57.200 57.200 57.535 -0.335 RESID 55 (D): CB 40.520 40.520 40.212 0.308 RESID 55 (D): H 7.667 7.667 8.205 -0.538 RESID 56 (K): N 119.065 119.065 119.508 -0.443 RESID 56 (K): HA 3.979 3.979 4.154 -0.175 RESID 56 (K): C 174.602 174.602 178.999 -4.397 RESID 56 (K): CA 58.545 58.545 59.046 -0.501 RESID 56 (K): CB 31.600 31.600 32.402 -0.802 RESID 56 (K): H 7.628 7.628 7.366 0.262 RESID 57 (V): N 119.756 119.756 120.761 -1.005 RESID 57 (V): HA 3.727 3.727 3.708 0.019 RESID 57 (V): C 175.782 175.782 178.240 -2.458 RESID 57 (V): CA 65.599 65.599 66.454 -0.855 RESID 57 (V): CB 31.247 31.247 31.459 -0.212 RESID 57 (V): H 7.920 7.920 8.142 -0.222 RESID 58 (M): N 118.541 118.541 119.171 -0.630 RESID 58 (M): HA 3.936 3.936 4.085 -0.149 RESID 58 (M): C 176.330 176.330 177.366 -1.036 RESID 58 (M): CA 58.620 58.620 58.983 -0.363 RESID 58 (M): CB 32.002 32.002 32.204 -0.202 RESID 58 (M): H 8.426 8.426 8.496 -0.070 RESID 59 (K): N 116.084 116.084 119.062 -2.978 RESID 59 (K): HA 3.936 3.936 3.976 -0.040 RESID 59 (K): C 176.918 176.918 177.936 -1.018 RESID 59 (K): CA 58.674 58.674 59.178 -0.504 RESID 59 (K): CB 32.602 32.602 31.916 0.686 RESID 59 (K): H 7.623 7.623 7.624 -0.001 RESID 60 (E): N 117.227 117.227 117.004 0.223 RESID 60 (E): HA 4.055 4.055 4.069 -0.014 RESID 60 (E): C 175.146 175.146 178.136 -2.990 RESID 60 (E): CA 58.031 58.031 58.496 -0.465 RESID 60 (E): CB 29.315 29.315 29.714 -0.399 RESID 60 (E): H 7.592 7.592 7.625 -0.033 RESID 61 (L): N 116.051 116.051 117.834 -1.783 RESID 61 (L): HA 4.363 4.363 4.160 0.203 RESID 61 (L): CA 54.859 54.859 56.683 -1.824 RESID 61 (L): CB 43.577 43.577 42.105 1.472 RESID 61 (L): H 8.045 8.045 7.186 0.859 RESID 62 (D): N 116.891 116.891 117.580 -0.689 RESID 62 (D): HA 4.700 4.700 4.840 -0.140 RESID 62 (D): C 176.806 176.806 177.466 -0.660 RESID 62 (D): CA 53.116 53.116 53.658 -0.542 RESID 62 (D): CB 38.651 38.651 39.871 -1.220 RESID 62 (D): H 8.008 8.008 7.996 0.012 RESID 63 (E): N 129.185 129.185 127.788 1.397 RESID 63 (E): HA 4.054 4.054 4.096 -0.042 RESID 63 (E): C 175.826 175.826 177.372 -1.546 RESID 63 (E): CA 58.318 58.318 58.859 -0.541 RESID 63 (E): CB 30.218 30.218 30.014 0.204 RESID 63 (E): H 8.347 8.347 8.585 -0.238 RESID 64 (N): N 112.618 112.618 114.836 -2.218 RESID 64 (N): HA 4.748 4.748 4.708 0.040 RESID 64 (N): C 176.855 176.855 176.010 0.845 RESID 64 (N): CA 51.626 51.626 52.461 -0.835 RESID 64 (N): CB 36.873 36.873 38.306 -1.433 RESID 64 (N): H 7.978 7.978 7.843 0.135 RESID 65 (G): N 109.111 109.111 108.538 0.573 RESID 65 (G): C 178.426 178.426 175.050 3.376 RESID 65 (G): CA 47.039 47.039 46.147 0.892 RESID 65 (G): H 7.543 7.543 7.793 -0.250 RESID 66 (D): N 119.205 119.205 119.976 -0.771 RESID 66 (D): HA 4.541 4.541 4.401 0.140 RESID 66 (D): C 176.015 176.015 177.880 -1.865 RESID 66 (D): CA 52.839 52.839 54.531 -1.692 RESID 66 (D): CB 39.876 39.876 40.985 -1.109 RESID 66 (D): H 8.113 8.113 8.623 -0.510 RESID 67 (G): N 113.254 113.254 108.180 5.074 RESID 67 (G): C 180.780 180.780 173.583 7.197 RESID 67 (G): CA 45.213 45.213 45.004 0.209 RESID 67 (G): H 10.267 10.267 9.105 1.162 RESID 68 (E): N 116.975 116.975 118.480 -1.505 RESID 68 (E): HA 4.810 4.810 4.698 0.112 RESID 68 (E): C 178.130 178.130 174.654 3.476 RESID 68 (E): CA 54.130 54.130 54.402 -0.272 RESID 68 (E): CB 35.752 35.752 33.889 1.863 RESID 68 (E): H 7.714 7.714 8.784 -1.070 RESID 69 (V): N 125.146 125.146 120.621 4.525 RESID 69 (V): HA 5.249 5.249 4.812 0.437 RESID 69 (V): C 177.413 177.413 174.776 2.637 RESID 69 (V): CA 60.702 60.702 61.128 -0.426 RESID 69 (V): CB 33.487 33.487 33.663 -0.176 RESID 69 (V): H 9.389 9.389 8.266 1.123 RESID 70 (D): N 129.202 129.202 123.978 5.224 RESID 70 (D): HA 5.169 5.169 5.115 0.054 RESID 70 (D): C 178.332 178.332 176.778 1.554 RESID 70 (D): CA 52.145 52.145 51.717 0.428 RESID 70 (D): CB 41.097 41.097 44.444 -3.347 RESID 70 (D): H 9.109 9.109 8.717 0.392 RESID 71 (F): N 118.298 118.298 123.620 -5.322 RESID 71 (F): HA 2.927 2.927 3.908 -0.981 RESID 71 (F): C 176.763 176.763 176.635 0.128 RESID 71 (F): CA 63.051 63.051 61.454 1.597 RESID 71 (F): CB 38.989 38.989 38.882 0.107 RESID 71 (F): H 8.938 8.938 8.898 0.040 RESID 72 (Q): N 116.762 116.762 118.280 -1.518 RESID 72 (Q): HA 3.694 3.694 3.694 -0.000 RESID 72 (Q): C 175.208 175.208 178.074 -2.866 RESID 72 (Q): CA 59.219 59.219 59.769 -0.550 RESID 72 (Q): CB 27.806 27.806 28.375 -0.570 RESID 72 (Q): H 7.997 7.997 8.875 -0.878 RESID 73 (E): N 120.146 120.146 119.922 0.224 RESID 73 (E): HA 4.096 4.096 4.000 0.096 RESID 73 (E): C 174.746 174.746 178.883 -4.137 RESID 73 (E): CA 58.104 58.104 59.471 -1.367 RESID 73 (E): CB 29.846 29.846 29.475 0.371 RESID 73 (E): H 8.289 8.289 7.605 0.684 RESID 74 (Y): N 121.506 121.506 121.749 -0.243 RESID 74 (Y): HA 4.113 4.113 4.165 -0.052 RESID 74 (Y): C 176.925 176.925 177.429 -0.504 RESID 74 (Y): CA 59.101 59.101 60.972 -1.871 RESID 74 (Y): CB 37.372 37.372 38.473 -1.101 RESID 74 (Y): H 8.324 8.324 8.634 -0.310 RESID 75 (V): N 120.725 120.725 118.787 1.938 RESID 75 (V): HA 2.873 2.873 3.151 -0.278 RESID 75 (V): C 176.738 176.738 177.908 -1.170 RESID 75 (V): CA 65.880 65.880 66.212 -0.332 RESID 75 (V): CB 31.000 31.000 30.571 0.429 RESID 75 (V): H 8.074 8.074 8.206 -0.132 RESID 76 (V): N 120.118 120.118 119.509 0.609 RESID 76 (V): HA 3.420 3.420 3.559 -0.139 RESID 76 (V): C 174.620 174.620 178.186 -3.566 RESID 76 (V): CA 66.409 66.409 66.581 -0.172 RESID 76 (V): CB 30.776 30.776 31.111 -0.335 RESID 76 (V): H 7.119 7.119 7.408 -0.289 RESID 77 (L): N 120.709 120.709 121.367 -0.658 RESID 77 (L): HA 4.030 4.030 4.012 0.018 RESID 77 (L): C 175.943 175.943 178.642 -2.699 RESID 77 (L): CA 56.940 56.940 58.342 -1.402 RESID 77 (L): CB 41.108 41.108 41.916 -0.808 RESID 77 (L): H 6.865 6.865 8.034 -1.169 RESID 78 (V): N 116.930 116.930 116.327 0.603 RESID 78 (V): HA 3.140 3.140 3.612 -0.472 RESID 78 (V): C 174.150 174.150 177.201 -3.051 RESID 78 (V): CA 66.378 66.378 65.810 0.568 RESID 78 (V): CB 30.229 30.229 30.808 -0.580 RESID 78 (V): H 7.539 7.539 8.033 -0.494 RESID 79 (A): N 124.551 124.551 122.307 2.244 RESID 79 (A): HA 3.692 3.692 3.944 -0.252 RESID 79 (A): C 175.111 175.111 179.271 -4.160 RESID 79 (A): CA 55.492 55.492 55.192 0.300 RESID 79 (A): CB 17.463 17.463 17.873 -0.410 RESID 79 (A): H 8.918 8.918 8.188 0.730 RESID 80 (A): N 120.223 120.223 121.011 -0.788 RESID 80 (A): HA 4.065 4.065 4.144 -0.079 RESID 80 (A): C 171.473 171.473 179.340 -7.867 RESID 80 (A): CA 54.926 54.926 54.618 0.308 RESID 80 (A): CB 17.426 17.426 18.438 -1.012 RESID 80 (A): H 7.760 7.760 7.952 -0.192 RESID 81 (L): N 119.090 119.090 119.657 -0.567 RESID 81 (L): HA 4.088 4.088 4.078 0.010 RESID 81 (L): C 174.008 174.008 178.756 -4.748 RESID 81 (L): CA 57.657 57.657 57.867 -0.210 RESID 81 (L): CB 42.231 42.231 41.766 0.465 RESID 81 (L): H 8.542 8.542 8.093 0.449 RESID 82 (T): N 119.585 119.585 114.066 5.519 RESID 82 (T): HA 4.332 4.332 4.016 0.316 RESID 82 (T): C 176.758 176.758 176.607 0.151 RESID 82 (T): CA 67.286 67.286 65.904 1.382 RESID 82 (T): CB 68.127 68.127 68.734 -0.607 RESID 82 (T): H 8.421 8.421 8.097 0.324 RESID 83 (V): N 121.934 121.934 120.909 1.025 RESID 83 (V): HA 3.715 3.715 3.727 -0.012 RESID 83 (V): C 175.556 175.556 177.914 -2.358 RESID 83 (V): CA 66.903 66.903 66.215 0.688 RESID 83 (V): CB 31.546 31.546 31.398 0.148 RESID 83 (V): H 8.077 8.077 7.460 0.617 RESID 84 (A): N 121.367 121.367 122.632 -1.265 RESID 84 (A): HA 4.201 4.201 4.078 0.123 RESID 84 (A): C 173.936 173.936 179.604 -5.668 RESID 84 (A): CA 55.280 55.280 55.315 -0.035 RESID 84 (A): CB 17.607 17.607 18.117 -0.510 RESID 84 (A): H 7.835 7.835 8.423 -0.588 RESID 85 (C): N 116.731 116.731 116.658 0.073 RESID 85 (C): HA 4.237 4.237 4.304 -0.067 RESID 85 (C): CA 56.651 56.651 63.988 -7.337 RESID 85 (C): CB 38.970 38.970 26.708 12.262 RESID 85 (C): H 8.244 8.244 8.069 0.175 RESID 86 (N): HA 4.383 4.383 4.507 -0.124 RESID 86 (N): CA 54.979 54.979 56.016 -1.037 RESID 86 (N): CB 40.491 40.491 37.771 2.720 RESID 87 (N): N 120.372 120.372 119.705 0.667 RESID 87 (N): HA 4.397 4.397 4.698 -0.301 RESID 87 (N): CA 54.969 54.969 55.931 -0.962 RESID 87 (N): CB 37.388 37.388 38.233 -0.845 RESID 87 (N): H 7.539 7.539 7.635 -0.096 RESID 88 (F): N 118.684 118.684 118.820 -0.136 RESID 88 (F): HA 4.372 4.372 4.377 -0.005 RESID 88 (F): C 177.050 177.050 177.665 -0.615 RESID 88 (F): CA 59.373 59.373 61.749 -2.376 RESID 88 (F): CB 39.019 39.019 38.490 0.529 RESID 88 (F): H 7.862 7.862 8.330 -0.468 RESID 89 (F): N 118.515 118.515 120.077 -1.562 RESID 89 (F): HA 4.288 4.288 4.132 0.156 RESID 89 (F): CA 59.258 59.258 61.916 -2.658 RESID 89 (F): CB 39.232 39.232 38.792 0.440 RESID 89 (F): H 7.898 7.898 7.823 0.075 RESID 90 (W): N 118.964 118.964 117.333 1.631 RESID 90 (W): HA 4.485 4.485 4.382 0.103 RESID 90 (W): C 174.481 174.481 177.639 -3.158 RESID 90 (W): CA 57.371 57.371 59.714 -2.343 RESID 90 (W): CB 29.276 29.276 29.265 0.011 RESID 90 (W): H 7.773 7.773 7.487 0.286 RESID 91 (E): N 120.150 120.150 116.057 4.093 RESID 91 (E): HA 4.057 4.057 4.162 -0.105 RESID 91 (E): CA 57.977 57.977 58.210 -0.233 RESID 91 (E): CB 30.094 30.094 29.967 0.127 RESID 91 (E): H 7.812 7.812 7.563 0.249 RESID 92 (N): HA 4.668 4.668 4.841 -0.173 RESID 92 (N): C 175.577 175.577 174.061 1.516 RESID 92 (N): CA 52.806 52.806 52.304 0.502 RESID 92 (N): CB 38.795 38.795 39.187 -0.392 N HA C CA CB H RESID 3 (E): 1.332 0.092 -4.929 0.938 -0.702 0.639 RESID 4 (L): 1.459 0.085 ----- 0.458 0.140 0.695 RESID 5 (E): ----- -0.037 -5.123 0.028 -0.191 ----- RESID 6 (T): 0.500 -0.017 0.795 -0.200 -0.346 0.802 RESID 7 (A): 1.456 0.071 -6.100 -0.137 -0.824 0.665 RESID 8 (M): 0.213 0.161 -3.180 2.300 -6.187 0.563 RESID 9 (E): -1.360 -0.113 -4.459 -0.048 -0.565 0.061 RESID 10 (T): 2.775 0.039 1.117 0.481 -1.002 0.121 RESID 11 (L): -2.605 -0.368 ----- 0.305 0.269 0.597 RESID 12 (I): -0.359 0.705 -2.670 -0.254 1.625 0.114 RESID 13 (N): 3.047 0.072 -3.246 -0.268 -0.629 0.532 RESID 14 (V): 0.812 0.412 -1.562 0.307 0.356 0.783 RESID 15 (F): -4.468 -0.613 -1.458 0.284 -0.159 -1.682 RESID 16 (H): -4.641 0.801 -1.273 -1.647 -1.507 -0.985 RESID 17 (A): 2.224 0.184 -5.204 -1.301 -0.737 -0.074 RESID 18 (H): -3.776 0.232 -0.816 -1.243 2.404 -1.232 RESID 19 (S): -2.507 -0.324 -0.157 -0.191 -1.050 0.375 RESID 20 (G): 2.516 ----- 4.345 -1.345 ----- -0.388 RESID 21 (K): 0.744 -0.112 -0.854 0.582 -0.794 -0.462 RESID 22 (E): -2.193 0.226 0.703 -1.541 3.102 1.942 RESID 23 (G): 0.807 ----- ----- 0.050 ----- -0.336 RESID 24 (D): ----- 0.006 -3.596 -0.159 2.486 ----- RESID 25 (K): ----- 0.447 ----- -1.780 -1.536 ----- RESID 26 (Y): 4.475 0.045 3.714 -3.828 -0.848 1.018 RESID 27 (K): -3.593 0.453 3.285 -0.141 2.773 -0.476 RESID 28 (L): 1.015 0.234 1.040 -1.219 -1.783 1.398 RESID 29 (S): 4.324 -0.136 3.667 0.245 -0.016 1.694 RESID 30 (K): -6.721 -0.159 -2.836 0.509 -0.648 -0.139 RESID 31 (K): 0.401 -0.082 -4.346 -0.258 0.473 -0.092 RESID 32 (E): -0.008 -0.071 -4.130 -0.842 1.274 0.039 RESID 33 (L): -0.037 -0.236 -2.205 0.131 -0.039 0.702 RESID 34 (K): -1.661 -0.175 -2.345 -0.023 -0.638 -0.242 RESID 35 (E): -1.834 0.007 -4.085 -0.218 -0.477 0.061 RESID 36 (L): 5.376 -1.373 -4.468 1.298 0.442 1.012 RESID 37 (L): -0.001 -0.308 -5.034 0.081 -0.166 0.254 RESID 38 (Q): -4.754 -0.077 -2.000 -0.815 -0.360 0.116 RESID 39 (T): -3.393 0.436 1.138 -1.166 0.305 -0.168 RESID 40 (E): -2.935 -0.046 0.722 -1.517 -0.815 0.468 RESID 41 (L): ----- 0.386 -0.777 -1.670 0.214 ----- RESID 42 (S): -6.574 -0.353 ----- -1.246 -0.428 -0.860 RESID 43 (G): 2.299 ----- 2.031 -0.612 ----- 0.229 RESID 44 (F): 0.998 0.251 -0.040 -0.060 0.972 -0.023 RESID 45 (L): 0.026 0.661 -2.322 -0.076 0.025 1.353 RESID 46 (D): -1.828 0.046 -1.428 -1.799 0.561 -0.268 RESID 47 (A): -0.133 0.048 ----- -1.868 -0.178 -0.018 RESID 48 (Q): -0.489 0.097 ----- -3.178 -0.479 -0.001 RESID 49 (K): ----- 0.037 0.202 -1.853 -1.033 ----- RESID 50 (D): -0.233 -0.259 1.055 0.584 0.271 0.337 RESID 51 (V): 0.982 0.089 0.383 -1.904 0.191 -0.265 RESID 52 (D): -1.149 0.480 -0.900 -3.444 -0.023 0.051 RESID 53 (A): 1.225 -0.151 -5.488 0.044 0.624 -0.145 RESID 54 (V): 1.394 -0.261 -0.118 -0.219 -0.313 0.225 RESID 55 (D): -0.433 -0.245 -3.451 -0.335 0.308 -0.538 RESID 56 (K): -0.443 -0.175 -4.397 -0.501 -0.802 0.262 RESID 57 (V): -1.005 0.019 -2.458 -0.855 -0.212 -0.222 RESID 58 (M): -0.630 -0.149 -1.036 -0.363 -0.202 -0.070 RESID 59 (K): -2.978 -0.040 -1.018 -0.504 0.686 -0.001 RESID 60 (E): 0.223 -0.014 -2.990 -0.465 -0.399 -0.033 RESID 61 (L): -1.783 0.203 ----- -1.824 1.472 0.859 RESID 62 (D): -0.689 -0.140 -0.660 -0.542 -1.220 0.012 RESID 63 (E): 1.397 -0.042 -1.546 -0.541 0.204 -0.238 RESID 64 (N): -2.218 0.040 0.845 -0.835 -1.433 0.135 RESID 65 (G): 0.573 ----- 3.376 0.892 ----- -0.250 RESID 66 (D): -0.771 0.140 -1.865 -1.692 -1.109 -0.510 RESID 67 (G): 5.074 ----- 7.197 0.209 ----- 1.162 RESID 68 (E): -1.505 0.112 3.476 -0.272 1.863 -1.070 RESID 69 (V): 4.525 0.437 2.637 -0.426 -0.176 1.123 RESID 70 (D): 5.224 0.054 1.554 0.428 -3.347 0.392 RESID 71 (F): -5.322 -0.981 0.128 1.597 0.107 0.040 RESID 72 (Q): -1.518 -0.000 -2.866 -0.550 -0.570 -0.878 RESID 73 (E): 0.224 0.096 -4.137 -1.367 0.371 0.684 RESID 74 (Y): -0.243 -0.052 -0.504 -1.871 -1.101 -0.310 RESID 75 (V): 1.938 -0.278 -1.170 -0.332 0.429 -0.132 RESID 76 (V): 0.609 -0.139 -3.566 -0.172 -0.335 -0.289 RESID 77 (L): -0.658 0.018 -2.699 -1.402 -0.808 -1.169 RESID 78 (V): 0.603 -0.472 -3.051 0.568 -0.580 -0.494 RESID 79 (A): 2.244 -0.252 -4.160 0.300 -0.410 0.730 RESID 80 (A): -0.788 -0.079 -7.867 0.308 -1.012 -0.192 RESID 81 (L): -0.567 0.010 -4.748 -0.210 0.465 0.449 RESID 82 (T): 5.519 0.316 0.151 1.382 -0.607 0.324 RESID 83 (V): 1.025 -0.012 -2.358 0.688 0.148 0.617 RESID 84 (A): -1.265 0.123 -5.668 -0.035 -0.510 -0.588 RESID 85 (C): 0.073 -0.067 ----- -7.337 12.262 0.175 RESID 86 (N): ----- -0.124 ----- -1.037 2.720 ----- RESID 87 (N): 0.667 -0.301 ----- -0.962 -0.845 -0.096 RESID 88 (F): -0.136 -0.005 -0.615 -2.376 0.529 -0.468 RESID 89 (F): -1.562 0.156 ----- -2.658 0.440 0.075 RESID 90 (W): 1.631 0.103 -3.158 -2.343 0.011 0.286 RESID 91 (E): 4.093 -0.105 ----- -0.233 0.127 0.249 RESID 92 (N): ----- -0.173 1.516 0.502 -0.392 ----- DATA CS_STAT_INFO N RMS: 2.542 ppm Count: 84 Average Difference: 0.056 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 96 Average Difference: -0.021 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 3.131 ppm Count: 78 Average Difference: 1.353 +/- 2.841 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 91 Average Difference: 0.611 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 86 Average Difference: -0.006 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 84 Average Difference: -0.117 +/- 0.643 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 116.261 1.973 RESID 2 (S): HA 4.750 4.750 4.511 0.239 RESID 2 (S): C 178.105 178.105 175.540 2.565 RESID 2 (S): CA 57.133 57.133 57.749 -0.616 RESID 2 (S): CB 64.624 64.624 64.491 0.133 RESID 2 (S): H 9.007 9.007 8.425 0.582 RESID 3 (E): N 123.466 123.466 121.089 2.377 RESID 3 (E): HA 4.139 4.139 4.064 0.075 RESID 3 (E): C 173.854 173.854 178.746 -4.892 RESID 3 (E): CA 60.110 60.110 58.983 1.127 RESID 3 (E): CB 28.900 28.900 29.464 -0.564 RESID 3 (E): H 9.436 9.436 8.921 0.515 RESID 4 (L): N 119.878 119.878 119.035 0.843 RESID 4 (L): HA 4.086 4.086 4.059 0.027 RESID 4 (L): CA 57.909 57.909 57.758 0.151 RESID 4 (L): CB 41.405 41.405 41.386 0.019 RESID 4 (L): H 8.891 8.891 7.925 0.966 RESID 5 (E): HA 4.011 4.011 4.038 -0.027 RESID 5 (E): C 173.709 173.709 178.341 -4.632 RESID 5 (E): CA 59.596 59.596 59.571 0.025 RESID 5 (E): CB 29.055 29.055 28.903 0.152 RESID 6 (T): N 116.614 116.614 115.469 1.145 RESID 6 (T): HA 4.019 4.019 4.026 -0.007 RESID 6 (T): C 176.965 176.965 176.330 0.635 RESID 6 (T): CA 66.175 66.175 66.535 -0.360 RESID 6 (T): CB 68.280 68.280 68.129 0.151 RESID 6 (T): H 8.316 8.316 7.566 0.750 RESID 7 (A): N 126.118 126.118 124.880 1.238 RESID 7 (A): HA 4.136 4.136 4.152 -0.016 RESID 7 (A): C 173.544 173.544 179.867 -6.323 RESID 7 (A): CA 54.838 54.838 54.852 -0.014 RESID 7 (A): CB 17.450 17.450 18.228 -0.778 RESID 7 (A): H 8.167 8.167 7.453 0.714 RESID 8 (M): N 117.610 117.610 117.771 -0.161 RESID 8 (M): HA 4.174 4.174 4.055 0.119 RESID 8 (M): C 175.513 175.513 178.789 -3.276 RESID 8 (M): CA 61.988 61.988 59.526 2.462 RESID 8 (M): CB 26.277 26.277 32.478 -6.201 RESID 8 (M): H 8.286 8.286 7.755 0.531 RESID 9 (E): N 117.751 117.751 118.393 -0.642 RESID 9 (E): HA 3.920 3.920 3.973 -0.053 RESID 9 (E): C 174.479 174.479 179.076 -4.597 RESID 9 (E): CA 59.419 59.419 59.737 -0.318 RESID 9 (E): CB 29.014 29.014 29.581 -0.567 RESID 9 (E): H 8.055 8.055 7.886 0.169 RESID 10 (T): N 117.936 117.936 115.520 2.416 RESID 10 (T): HA 4.083 4.083 4.108 -0.025 RESID 10 (T): C 177.781 177.781 176.584 1.197 RESID 10 (T): CA 66.869 66.869 65.765 1.104 RESID 10 (T): CB 67.663 67.663 68.374 -0.711 RESID 10 (T): H 8.398 8.398 8.339 0.059 RESID 11 (L): N 119.632 119.632 122.437 -2.805 RESID 11 (L): HA 3.956 3.956 4.316 -0.360 RESID 11 (L): CA 58.868 58.868 59.248 -0.380 RESID 11 (L): CB 41.597 41.597 41.650 -0.053 RESID 11 (L): H 8.134 8.134 7.533 0.601 RESID 12 (I): N 119.532 119.532 119.840 -0.308 RESID 12 (I): HA 3.968 3.968 3.213 0.755 RESID 12 (I): C 175.378 175.378 178.110 -2.732 RESID 12 (I): CA 65.372 65.372 65.531 -0.159 RESID 12 (I): CB 38.932 38.932 37.313 1.619 RESID 12 (I): H 7.751 7.751 7.653 0.098 RESID 13 (N): N 121.617 121.617 118.509 3.108 RESID 13 (N): HA 4.527 4.527 4.427 0.100 RESID 13 (N): C 174.457 174.457 177.788 -3.331 RESID 13 (N): CA 56.060 56.060 56.288 -0.228 RESID 13 (N): CB 37.657 37.657 38.181 -0.524 RESID 13 (N): H 9.012 9.012 8.469 0.543 RESID 14 (V): N 120.538 120.538 119.915 0.623 RESID 14 (V): HA 3.815 3.815 3.799 0.016 RESID 14 (V): C 176.194 176.194 178.030 -1.836 RESID 14 (V): CA 66.080 66.080 66.905 -0.825 RESID 14 (V): CB 31.571 31.571 31.399 0.172 RESID 14 (V): H 8.951 8.951 8.360 0.591 RESID 15 (F): N 117.397 117.397 121.215 -3.818 RESID 15 (F): HA 3.469 3.469 4.097 -0.628 RESID 15 (F): C 176.028 176.028 177.491 -1.463 RESID 15 (F): CA 62.163 62.163 61.839 0.324 RESID 15 (F): CB 38.935 38.935 39.239 -0.304 RESID 15 (F): H 6.953 6.953 8.731 -1.778 RESID 16 (H): N 115.032 115.032 120.354 -5.322 RESID 16 (H): HA 4.836 4.836 4.039 0.797 RESID 16 (H): C 176.028 176.028 177.257 -1.229 RESID 16 (H): CA 58.017 58.017 59.987 -1.970 RESID 16 (H): CB 28.281 28.281 30.018 -1.737 RESID 16 (H): H 7.736 7.736 8.633 -0.897 RESID 17 (A): N 123.252 123.252 121.537 1.715 RESID 17 (A): HA 4.048 4.048 4.088 -0.040 RESID 17 (A): C 174.507 174.507 179.915 -5.408 RESID 17 (A): CA 53.695 53.695 54.986 -1.291 RESID 17 (A): CB 17.354 17.354 18.083 -0.729 RESID 17 (A): H 8.070 8.070 8.332 -0.262 RESID 18 (H): N 113.812 113.812 116.649 -2.837 RESID 18 (H): HA 4.390 4.390 4.270 0.120 RESID 18 (H): C 177.747 177.747 178.512 -0.765 RESID 18 (H): CA 56.935 56.935 59.455 -2.520 RESID 18 (H): CB 32.140 32.140 29.569 2.571 RESID 18 (H): H 7.043 7.043 8.225 -1.182 RESID 19 (S): N 113.634 113.634 116.365 -2.731 RESID 19 (S): HA 3.673 3.673 4.281 -0.608 RESID 19 (S): C 176.511 176.511 176.909 -0.398 RESID 19 (S): CA 60.926 60.926 60.950 -0.024 RESID 19 (S): CB 60.919 60.919 62.656 -1.737 RESID 19 (S): H 8.489 8.489 8.349 0.140 RESID 20 (G): N 111.572 111.572 109.035 2.537 RESID 20 (G): C 179.798 179.798 175.253 4.545 RESID 20 (G): CA 45.092 45.092 46.523 -1.431 RESID 20 (G): H 7.734 7.734 8.267 -0.533 RESID 21 (K): N 122.204 122.204 121.525 0.679 RESID 21 (K): HA 3.924 3.924 4.040 -0.116 RESID 21 (K): C 176.162 176.162 177.506 -1.344 RESID 21 (K): CA 59.096 59.096 58.716 0.380 RESID 21 (K): CB 31.900 31.900 32.650 -0.750 RESID 21 (K): H 7.196 7.196 7.615 -0.419 RESID 22 (E): N 115.840 115.840 117.338 -1.498 RESID 22 (E): HA 4.667 4.667 4.479 0.188 RESID 22 (E): C 176.511 176.511 176.989 -0.478 RESID 22 (E): CA 53.781 53.781 54.756 -0.975 RESID 22 (E): CB 32.641 32.641 28.712 3.929 RESID 22 (E): H 9.363 9.363 8.344 1.019 RESID 23 (G): N 111.558 111.558 110.267 1.291 RESID 23 (G): CA 45.500 45.500 46.463 -0.963 RESID 23 (G): H 7.710 7.710 8.439 -0.729 RESID 24 (D): HA 4.408 4.408 4.732 -0.324 RESID 24 (D): C 173.495 173.495 177.421 -3.926 RESID 24 (D): CA 54.717 54.717 52.948 1.769 RESID 24 (D): CB 42.060 42.060 40.734 1.326 RESID 25 (K): HA 4.287 4.287 3.765 0.522 RESID 25 (K): CA 57.529 57.529 58.976 -1.447 RESID 25 (K): CB 30.909 30.909 32.276 -1.367 RESID 26 (Y): N 119.467 119.467 115.233 4.234 RESID 26 (Y): HA 4.711 4.711 4.431 0.280 RESID 26 (Y): C 179.682 179.682 176.144 3.538 RESID 26 (Y): CA 55.824 55.824 59.994 -4.170 RESID 26 (Y): CB 37.671 37.671 38.510 -0.839 RESID 26 (Y): H 9.377 9.377 8.348 1.029 RESID 27 (K): N 114.770 114.770 118.877 -4.107 RESID 27 (K): HA 5.122 5.122 4.624 0.498 RESID 27 (K): C 178.721 178.721 175.376 3.345 RESID 27 (K): CA 54.727 54.727 54.887 -0.160 RESID 27 (K): CB 38.489 38.489 34.612 3.877 RESID 27 (K): H 7.100 7.100 7.574 -0.474 RESID 28 (L): N 125.858 125.858 128.587 -2.729 RESID 28 (L): HA 5.183 5.183 4.985 0.198 RESID 28 (L): C 177.490 177.490 175.735 1.755 RESID 28 (L): CA 52.333 52.333 53.679 -1.346 RESID 28 (L): CB 42.586 42.586 45.001 -2.415 RESID 28 (L): H 9.750 9.750 8.322 1.428 RESID 29 (S): N 120.926 120.926 120.578 0.348 RESID 29 (S): HA 4.560 4.560 4.787 -0.227 RESID 29 (S): C 178.943 178.943 175.090 3.853 RESID 29 (S): CA 55.907 55.907 57.029 -1.122 RESID 29 (S): CB 65.035 65.035 65.449 -0.414 RESID 29 (S): H 9.907 9.907 8.543 1.364 RESID 30 (K): N 120.263 120.263 124.915 -4.652 RESID 30 (K): HA 3.851 3.851 3.874 -0.023 RESID 30 (K): C 175.519 175.519 178.291 -2.772 RESID 30 (K): CA 60.660 60.660 60.695 -0.035 RESID 30 (K): CB 31.738 31.738 32.122 -0.384 RESID 30 (K): H 8.838 8.838 8.948 -0.110 RESID 31 (K): N 118.292 118.292 118.205 0.087 RESID 31 (K): HA 3.922 3.922 4.045 -0.123 RESID 31 (K): C 174.664 174.664 178.835 -4.171 RESID 31 (K): CA 59.298 59.298 59.717 -0.418 RESID 31 (K): CB 32.665 32.665 32.040 0.625 RESID 31 (K): H 7.903 7.903 8.443 -0.540 RESID 32 (E): N 119.243 119.243 117.995 1.248 RESID 32 (E): HA 3.907 3.907 4.017 -0.110 RESID 32 (E): C 174.836 174.836 178.940 -4.104 RESID 32 (E): CA 58.316 58.316 59.346 -1.030 RESID 32 (E): CB 30.877 30.877 29.436 1.441 RESID 32 (E): H 7.499 7.499 8.092 -0.593 RESID 33 (L): N 119.432 119.432 117.829 1.603 RESID 33 (L): HA 3.918 3.918 4.073 -0.155 RESID 33 (L): C 175.740 175.740 178.187 -2.447 RESID 33 (L): CA 57.269 57.269 57.979 -0.710 RESID 33 (L): CB 40.981 40.981 41.633 -0.652 RESID 33 (L): H 9.062 9.062 8.148 0.914 RESID 34 (K): N 119.090 119.090 120.236 -1.146 RESID 34 (K): HA 3.654 3.654 3.824 -0.170 RESID 34 (K): C 175.916 175.916 178.428 -2.512 RESID 34 (K): CA 60.284 60.284 60.184 0.100 RESID 34 (K): CB 31.400 31.400 32.084 -0.684 RESID 34 (K): H 8.236 8.236 8.317 -0.081 RESID 35 (E): N 117.482 117.482 118.127 -0.645 RESID 35 (E): HA 3.997 3.997 3.970 0.027 RESID 35 (E): C 174.549 174.549 178.699 -4.150 RESID 35 (E): CA 59.229 59.229 59.263 -0.034 RESID 35 (E): CB 28.833 28.833 29.201 -0.368 RESID 35 (E): H 7.734 7.734 7.839 -0.105 RESID 36 (L): N 124.601 124.601 119.962 4.639 RESID 36 (L): HA 2.688 2.688 3.917 -1.229 RESID 36 (L): C 174.780 174.780 178.988 -4.208 RESID 36 (L): CA 59.327 59.327 57.672 1.655 RESID 36 (L): CB 41.635 41.635 41.175 0.460 RESID 36 (L): H 8.308 8.308 8.037 0.271 RESID 37 (L): N 118.901 118.901 118.990 -0.089 RESID 37 (L): HA 3.733 3.733 3.932 -0.199 RESID 37 (L): C 174.771 174.771 179.258 -4.487 RESID 37 (L): CA 57.913 57.913 58.146 -0.233 RESID 37 (L): CB 41.286 41.286 41.315 -0.029 RESID 37 (L): H 8.663 8.663 8.403 0.260 RESID 38 (Q): N 114.582 114.582 118.394 -3.812 RESID 38 (Q): HA 3.957 3.957 4.040 -0.083 RESID 38 (Q): C 175.747 175.747 177.617 -1.870 RESID 38 (Q): CA 58.171 58.171 58.888 -0.717 RESID 38 (Q): CB 28.629 28.629 28.882 -0.253 RESID 38 (Q): H 8.507 8.507 8.306 0.201 RESID 39 (T): N 110.227 110.227 113.523 -3.296 RESID 39 (T): HA 4.252 4.252 3.884 0.368 RESID 39 (T): C 176.966 176.966 175.966 1.000 RESID 39 (T): CA 64.485 64.485 65.263 -0.778 RESID 39 (T): CB 69.254 69.254 68.787 0.467 RESID 39 (T): H 7.845 7.845 7.813 0.032 RESID 40 (E): N 117.400 117.400 120.569 -3.169 RESID 40 (E): HA 4.150 4.150 4.215 -0.065 RESID 40 (E): C 177.343 177.343 176.817 0.526 RESID 40 (E): CA 56.569 56.569 58.348 -1.779 RESID 40 (E): CB 29.581 29.581 30.081 -0.500 RESID 40 (E): H 8.460 8.460 8.096 0.364 RESID 41 (L): HA 5.027 5.027 4.592 0.435 RESID 41 (L): C 176.458 176.458 178.059 -1.601 RESID 41 (L): CA 52.435 52.435 54.196 -1.761 RESID 41 (L): CB 43.307 43.307 42.636 0.671 RESID 42 (S): N 116.528 116.528 120.543 -4.015 RESID 42 (S): HA 4.062 4.062 4.435 -0.373 RESID 42 (S): CA 61.213 61.213 62.140 -0.927 RESID 42 (S): CB 62.378 62.378 62.932 -0.554 RESID 42 (S): H 8.246 8.246 9.143 -0.897 RESID 43 (G): N 111.367 111.367 109.295 2.072 RESID 43 (G): C 177.750 177.750 175.688 2.062 RESID 43 (G): CA 45.738 45.738 46.338 -0.600 RESID 43 (G): H 8.850 8.850 8.680 0.170 RESID 44 (F): N 122.213 122.213 121.228 0.985 RESID 44 (F): HA 4.363 4.363 4.150 0.213 RESID 44 (F): C 176.428 176.428 177.123 -0.695 RESID 44 (F): CA 59.513 59.513 59.699 -0.186 RESID 44 (F): CB 39.332 39.332 38.362 0.970 RESID 44 (F): H 7.936 7.936 8.083 -0.147 RESID 45 (L): N 119.395 119.395 120.625 -1.230 RESID 45 (L): HA 4.031 4.031 3.448 0.583 RESID 45 (L): C 177.212 177.212 179.282 -2.070 RESID 45 (L): CA 57.368 57.368 57.458 -0.090 RESID 45 (L): CB 40.041 40.041 39.866 0.175 RESID 45 (L): H 8.133 8.133 6.808 1.325 RESID 46 (D): N 117.384 117.384 119.453 -2.069 RESID 46 (D): HA 4.382 4.382 4.364 0.018 RESID 46 (D): C 176.684 176.684 178.572 -1.888 RESID 46 (D): CA 55.312 55.312 57.108 -1.796 RESID 46 (D): CB 40.540 40.540 39.992 0.548 RESID 46 (D): H 8.139 8.139 8.494 -0.355 RESID 47 (A): N 121.052 121.052 122.085 -1.033 RESID 47 (A): HA 4.164 4.164 4.072 0.092 RESID 47 (A): CA 52.545 52.545 54.667 -2.122 RESID 47 (A): CB 18.349 18.349 18.347 0.002 RESID 47 (A): H 7.637 7.637 7.862 -0.225 RESID 48 (Q): N 116.271 116.271 118.140 -1.869 RESID 48 (Q): HA 4.140 4.140 4.060 0.080 RESID 48 (Q): CA 54.979 54.979 58.614 -3.635 RESID 48 (Q): CB 28.071 28.071 28.457 -0.386 RESID 48 (Q): H 7.661 7.661 7.803 -0.142 RESID 49 (K): HA 4.129 4.129 4.086 0.043 RESID 49 (K): C 177.345 177.345 177.285 0.060 RESID 49 (K): CA 56.247 56.247 58.132 -1.885 RESID 49 (K): CB 31.780 31.780 32.732 -0.952 RESID 50 (D): N 118.526 118.526 117.926 0.600 RESID 50 (D): HA 4.657 4.657 4.778 -0.121 RESID 50 (D): C 177.422 177.422 176.050 1.372 RESID 50 (D): CA 53.834 53.834 53.300 0.534 RESID 50 (D): CB 41.689 41.689 41.025 0.664 RESID 50 (D): H 7.975 7.975 7.747 0.228 RESID 51 (V): N 120.868 120.868 125.160 -4.292 RESID 51 (V): HA 3.980 3.980 3.749 0.231 RESID 51 (V): C 177.212 177.212 176.814 0.398 RESID 51 (V): CA 63.349 63.349 64.759 -1.410 RESID 51 (V): CB 31.736 31.736 32.312 -0.576 RESID 51 (V): H 8.225 8.225 8.729 -0.504 RESID 52 (D): N 121.054 121.054 120.436 0.618 RESID 52 (D): HA 4.778 4.778 4.303 0.475 RESID 52 (D): C 176.912 176.912 177.811 -0.899 RESID 52 (D): CA 53.389 53.389 57.025 -3.636 RESID 52 (D): CB 40.072 40.072 39.872 0.200 RESID 52 (D): H 8.403 8.403 8.031 0.372 RESID 53 (A): N 123.449 123.449 122.288 1.161 RESID 53 (A): HA 3.937 3.937 4.037 -0.100 RESID 53 (A): C 174.124 174.124 179.095 -4.971 RESID 53 (A): CA 54.963 54.963 54.827 0.136 RESID 53 (A): CB 18.873 18.873 18.319 0.554 RESID 53 (A): H 7.757 7.757 7.851 -0.094 RESID 54 (V): N 116.105 116.105 118.392 -2.287 RESID 54 (V): HA 3.458 3.458 3.625 -0.167 RESID 54 (V): C 176.953 176.953 177.854 -0.901 RESID 54 (V): CA 65.895 65.895 66.786 -0.891 RESID 54 (V): CB 30.580 30.580 30.833 -0.253 RESID 54 (V): H 8.281 8.281 8.160 0.121 RESID 55 (D): N 120.466 120.466 120.387 0.079 RESID 55 (D): HA 4.165 4.165 4.401 -0.236 RESID 55 (D): C 174.997 174.997 178.823 -3.826 RESID 55 (D): CA 57.200 57.200 57.410 -0.210 RESID 55 (D): CB 40.520 40.520 40.069 0.451 RESID 55 (D): H 7.667 7.667 8.183 -0.516 RESID 56 (K): N 119.065 119.065 120.200 -1.135 RESID 56 (K): HA 3.979 3.979 4.048 -0.069 RESID 56 (K): C 174.602 174.602 179.240 -4.638 RESID 56 (K): CA 58.545 58.545 59.307 -0.762 RESID 56 (K): CB 31.600 31.600 32.546 -0.946 RESID 56 (K): H 7.628 7.628 7.385 0.243 RESID 57 (V): N 119.756 119.756 119.544 0.212 RESID 57 (V): HA 3.727 3.727 3.662 0.065 RESID 57 (V): C 175.782 175.782 178.126 -2.344 RESID 57 (V): CA 65.599 65.599 66.119 -0.520 RESID 57 (V): CB 31.247 31.247 31.974 -0.727 RESID 57 (V): H 7.920 7.920 8.156 -0.236 RESID 58 (M): N 118.541 118.541 119.659 -1.118 RESID 58 (M): HA 3.936 3.936 4.126 -0.190 RESID 58 (M): C 176.330 176.330 177.149 -0.819 RESID 58 (M): CA 58.620 58.620 57.494 1.126 RESID 58 (M): CB 32.002 32.002 31.788 0.214 RESID 58 (M): H 8.426 8.426 8.333 0.093 RESID 59 (K): N 116.084 116.084 119.168 -3.084 RESID 59 (K): HA 3.936 3.936 3.911 0.025 RESID 59 (K): C 176.918 176.918 178.164 -1.246 RESID 59 (K): CA 58.674 58.674 59.692 -1.018 RESID 59 (K): CB 32.602 32.602 32.220 0.382 RESID 59 (K): H 7.623 7.623 7.748 -0.125 RESID 60 (E): N 117.227 117.227 117.070 0.157 RESID 60 (E): HA 4.055 4.055 4.069 -0.014 RESID 60 (E): C 175.146 175.146 179.280 -4.134 RESID 60 (E): CA 58.031 58.031 58.650 -0.619 RESID 60 (E): CB 29.315 29.315 29.557 -0.242 RESID 60 (E): H 7.592 7.592 7.655 -0.063 RESID 61 (L): N 116.051 116.051 118.281 -2.230 RESID 61 (L): HA 4.363 4.363 4.137 0.226 RESID 61 (L): CA 54.859 54.859 57.240 -2.381 RESID 61 (L): CB 43.577 43.577 42.075 1.502 RESID 61 (L): H 8.045 8.045 7.306 0.739 RESID 62 (D): N 116.891 116.891 118.603 -1.712 RESID 62 (D): HA 4.700 4.700 4.964 -0.264 RESID 62 (D): C 176.806 176.806 176.856 -0.050 RESID 62 (D): CA 53.116 53.116 53.441 -0.326 RESID 62 (D): CB 38.651 38.651 38.803 -0.152 RESID 62 (D): H 8.008 8.008 8.219 -0.211 RESID 63 (E): N 129.185 129.185 122.476 6.709 RESID 63 (E): HA 4.054 4.054 4.038 0.016 RESID 63 (E): C 175.826 175.826 177.101 -1.275 RESID 63 (E): CA 58.318 58.318 59.028 -0.710 RESID 63 (E): CB 30.218 30.218 29.791 0.427 RESID 63 (E): H 8.347 8.347 7.821 0.526 RESID 64 (N): N 112.618 112.618 114.844 -2.226 RESID 64 (N): HA 4.748 4.748 4.673 0.075 RESID 64 (N): C 176.855 176.855 176.430 0.425 RESID 64 (N): CA 51.626 51.626 52.653 -1.027 RESID 64 (N): CB 36.873 36.873 38.038 -1.165 RESID 64 (N): H 7.978 7.978 8.153 -0.175 RESID 65 (G): N 109.111 109.111 109.146 -0.035 RESID 65 (G): C 178.426 178.426 175.030 3.396 RESID 65 (G): CA 47.039 47.039 46.260 0.779 RESID 65 (G): H 7.543 7.543 8.040 -0.497 RESID 66 (D): N 119.205 119.205 119.498 -0.293 RESID 66 (D): HA 4.541 4.541 4.404 0.137 RESID 66 (D): C 176.015 176.015 177.850 -1.835 RESID 66 (D): CA 52.839 52.839 55.028 -2.189 RESID 66 (D): CB 39.876 39.876 41.091 -1.215 RESID 66 (D): H 8.113 8.113 8.109 0.004 RESID 67 (G): N 113.254 113.254 107.247 6.007 RESID 67 (G): C 180.780 180.780 173.657 7.123 RESID 67 (G): CA 45.213 45.213 45.008 0.205 RESID 67 (G): H 10.267 10.267 8.790 1.477 RESID 68 (E): N 116.975 116.975 119.474 -2.499 RESID 68 (E): HA 4.810 4.810 4.674 0.136 RESID 68 (E): C 178.130 178.130 174.605 3.525 RESID 68 (E): CA 54.130 54.130 54.618 -0.488 RESID 68 (E): CB 35.752 35.752 33.651 2.101 RESID 68 (E): H 7.714 7.714 8.345 -0.631 RESID 69 (V): N 125.146 125.146 120.737 4.409 RESID 69 (V): HA 5.249 5.249 4.692 0.557 RESID 69 (V): C 177.413 177.413 174.762 2.651 RESID 69 (V): CA 60.702 60.702 61.237 -0.535 RESID 69 (V): CB 33.487 33.487 33.744 -0.257 RESID 69 (V): H 9.389 9.389 7.884 1.505 RESID 70 (D): N 129.202 129.202 124.339 4.863 RESID 70 (D): HA 5.169 5.169 5.025 0.144 RESID 70 (D): C 178.332 178.332 177.051 1.281 RESID 70 (D): CA 52.145 52.145 51.563 0.582 RESID 70 (D): CB 41.097 41.097 44.156 -3.058 RESID 70 (D): H 9.109 9.109 8.580 0.529 RESID 71 (F): N 118.298 118.298 124.633 -6.335 RESID 71 (F): HA 2.927 2.927 3.680 -0.753 RESID 71 (F): C 176.763 176.763 176.551 0.212 RESID 71 (F): CA 63.051 63.051 61.645 1.406 RESID 71 (F): CB 38.989 38.989 38.872 0.117 RESID 71 (F): H 8.938 8.938 8.863 0.075 RESID 72 (Q): N 116.762 116.762 116.308 0.454 RESID 72 (Q): HA 3.694 3.694 3.794 -0.100 RESID 72 (Q): C 175.208 175.208 178.506 -3.298 RESID 72 (Q): CA 59.219 59.219 59.569 -0.350 RESID 72 (Q): CB 27.806 27.806 28.021 -0.215 RESID 72 (Q): H 7.997 7.997 9.018 -1.021 RESID 73 (E): N 120.146 120.146 120.164 -0.018 RESID 73 (E): HA 4.096 4.096 3.989 0.107 RESID 73 (E): C 174.746 174.746 178.676 -3.930 RESID 73 (E): CA 58.104 58.104 59.317 -1.213 RESID 73 (E): CB 29.846 29.846 29.639 0.207 RESID 73 (E): H 8.289 8.289 7.842 0.447 RESID 74 (Y): N 121.506 121.506 121.137 0.369 RESID 74 (Y): HA 4.113 4.113 4.125 -0.012 RESID 74 (Y): C 176.925 176.925 177.524 -0.599 RESID 74 (Y): CA 59.101 59.101 61.032 -1.931 RESID 74 (Y): CB 37.372 37.372 38.628 -1.256 RESID 74 (Y): H 8.324 8.324 8.294 0.030 RESID 75 (V): N 120.725 120.725 115.949 4.776 RESID 75 (V): HA 2.873 2.873 3.149 -0.276 RESID 75 (V): C 176.738 176.738 177.556 -0.818 RESID 75 (V): CA 65.880 65.880 66.185 -0.305 RESID 75 (V): CB 31.000 31.000 31.051 -0.051 RESID 75 (V): H 8.074 8.074 8.193 -0.119 RESID 76 (V): N 120.118 120.118 120.598 -0.480 RESID 76 (V): HA 3.420 3.420 3.571 -0.150 RESID 76 (V): C 174.620 174.620 178.174 -3.554 RESID 76 (V): CA 66.409 66.409 66.045 0.364 RESID 76 (V): CB 30.776 30.776 30.853 -0.077 RESID 76 (V): H 7.119 7.119 7.271 -0.152 RESID 77 (L): N 120.709 120.709 121.216 -0.507 RESID 77 (L): HA 4.030 4.030 3.991 0.039 RESID 77 (L): C 175.943 175.943 178.579 -2.636 RESID 77 (L): CA 56.940 56.940 58.164 -1.224 RESID 77 (L): CB 41.108 41.108 41.865 -0.757 RESID 77 (L): H 6.865 6.865 8.080 -1.215 RESID 78 (V): N 116.930 116.930 116.784 0.146 RESID 78 (V): HA 3.140 3.140 3.672 -0.532 RESID 78 (V): C 174.150 174.150 177.664 -3.514 RESID 78 (V): CA 66.378 66.378 65.093 1.285 RESID 78 (V): CB 30.229 30.229 29.840 0.389 RESID 78 (V): H 7.539 7.539 7.996 -0.457 RESID 79 (A): N 124.551 124.551 123.153 1.398 RESID 79 (A): HA 3.692 3.692 3.888 -0.196 RESID 79 (A): C 175.111 175.111 179.189 -4.078 RESID 79 (A): CA 55.492 55.492 55.249 0.243 RESID 79 (A): CB 17.463 17.463 17.916 -0.453 RESID 79 (A): H 8.918 8.918 8.182 0.736 RESID 80 (A): N 120.223 120.223 120.958 -0.735 RESID 80 (A): HA 4.065 4.065 4.109 -0.044 RESID 80 (A): C 171.473 171.473 179.272 -7.799 RESID 80 (A): CA 54.926 54.926 54.550 0.376 RESID 80 (A): CB 17.426 17.426 18.414 -0.988 RESID 80 (A): H 7.760 7.760 7.675 0.085 RESID 81 (L): N 119.090 119.090 119.654 -0.564 RESID 81 (L): HA 4.088 4.088 3.981 0.107 RESID 81 (L): C 174.008 174.008 178.639 -4.631 RESID 81 (L): CA 57.657 57.657 57.794 -0.137 RESID 81 (L): CB 42.231 42.231 41.649 0.582 RESID 81 (L): H 8.542 8.542 8.119 0.423 RESID 82 (T): N 119.585 119.585 114.095 5.490 RESID 82 (T): HA 4.332 4.332 3.961 0.371 RESID 82 (T): C 176.758 176.758 176.530 0.228 RESID 82 (T): CA 67.286 67.286 65.676 1.610 RESID 82 (T): CB 68.127 68.127 68.508 -0.381 RESID 82 (T): H 8.421 8.421 7.995 0.426 RESID 83 (V): N 121.934 121.934 121.719 0.215 RESID 83 (V): HA 3.715 3.715 3.669 0.046 RESID 83 (V): C 175.556 175.556 177.754 -2.198 RESID 83 (V): CA 66.903 66.903 66.497 0.406 RESID 83 (V): CB 31.546 31.546 31.613 -0.067 RESID 83 (V): H 8.077 8.077 7.332 0.745 RESID 84 (A): N 121.367 121.367 122.446 -1.079 RESID 84 (A): HA 4.201 4.201 4.150 0.051 RESID 84 (A): C 173.936 173.936 178.638 -4.702 RESID 84 (A): CA 55.280 55.280 54.885 0.395 RESID 84 (A): CB 17.607 17.607 17.761 -0.154 RESID 84 (A): H 7.835 7.835 8.128 -0.293 RESID 85 (C): N 116.731 116.731 115.832 0.899 RESID 85 (C): HA 4.237 4.237 3.177 1.060 RESID 85 (C): CA 56.651 56.651 63.723 -7.072 RESID 85 (C): CB 38.970 38.970 26.777 12.193 RESID 85 (C): H 8.244 8.244 7.545 0.699 RESID 86 (N): HA 4.383 4.383 4.396 -0.013 RESID 86 (N): CA 54.979 54.979 56.148 -1.169 RESID 86 (N): CB 40.491 40.491 38.271 2.220 RESID 87 (N): N 120.372 120.372 119.872 0.500 RESID 87 (N): HA 4.397 4.397 4.743 -0.346 RESID 87 (N): CA 54.969 54.969 56.046 -1.077 RESID 87 (N): CB 37.388 37.388 38.605 -1.216 RESID 87 (N): H 7.539 7.539 7.795 -0.256 RESID 88 (F): N 118.684 118.684 118.751 -0.067 RESID 88 (F): HA 4.372 4.372 4.536 -0.164 RESID 88 (F): C 177.050 177.050 177.652 -0.602 RESID 88 (F): CA 59.373 59.373 58.241 1.132 RESID 88 (F): CB 39.019 39.019 37.686 1.333 RESID 88 (F): H 7.862 7.862 8.521 -0.658 RESID 89 (F): N 118.515 118.515 119.856 -1.341 RESID 89 (F): HA 4.288 4.288 4.109 0.179 RESID 89 (F): CA 59.258 59.258 61.848 -2.590 RESID 89 (F): CB 39.232 39.232 38.598 0.634 RESID 89 (F): H 7.898 7.898 7.776 0.122 RESID 90 (W): N 118.964 118.964 116.653 2.311 RESID 90 (W): HA 4.485 4.485 4.351 0.134 RESID 90 (W): C 174.481 174.481 177.781 -3.300 RESID 90 (W): CA 57.371 57.371 59.065 -1.694 RESID 90 (W): CB 29.276 29.276 29.441 -0.165 RESID 90 (W): H 7.773 7.773 7.511 0.262 RESID 91 (E): N 120.150 120.150 116.569 3.581 RESID 91 (E): HA 4.057 4.057 4.152 -0.095 RESID 91 (E): CA 57.977 57.977 58.329 -0.352 RESID 91 (E): CB 30.094 30.094 29.953 0.141 RESID 91 (E): H 7.812 7.812 7.719 0.093 RESID 92 (N): HA 4.668 4.668 4.776 -0.108 RESID 92 (N): C 175.577 175.577 173.480 2.097 RESID 92 (N): CA 52.806 52.806 52.728 0.078 RESID 92 (N): CB 38.795 38.795 39.596 -0.801 N HA C CA CB H RESID 3 (E): 2.377 0.075 -4.892 1.127 -0.564 0.515 RESID 4 (L): 0.843 0.027 ----- 0.151 0.019 0.966 RESID 5 (E): ----- -0.027 -4.632 0.025 0.152 ----- RESID 6 (T): 1.145 -0.007 0.635 -0.360 0.151 0.750 RESID 7 (A): 1.238 -0.016 -6.323 -0.014 -0.778 0.714 RESID 8 (M): -0.161 0.119 -3.276 2.462 -6.201 0.531 RESID 9 (E): -0.642 -0.053 -4.597 -0.318 -0.567 0.169 RESID 10 (T): 2.416 -0.025 1.197 1.104 -0.711 0.059 RESID 11 (L): -2.805 -0.360 ----- -0.380 -0.053 0.601 RESID 12 (I): -0.308 0.755 -2.732 -0.159 1.619 0.098 RESID 13 (N): 3.108 0.100 -3.331 -0.228 -0.524 0.543 RESID 14 (V): 0.623 0.016 -1.836 -0.825 0.172 0.591 RESID 15 (F): -3.818 -0.628 -1.463 0.324 -0.304 -1.778 RESID 16 (H): -5.322 0.797 -1.229 -1.970 -1.737 -0.897 RESID 17 (A): 1.715 -0.040 -5.408 -1.291 -0.729 -0.262 RESID 18 (H): -2.837 0.120 -0.765 -2.520 2.571 -1.182 RESID 19 (S): -2.731 -0.608 -0.398 -0.024 -1.737 0.140 RESID 20 (G): 2.537 ----- 4.545 -1.431 ----- -0.533 RESID 21 (K): 0.679 -0.116 -1.344 0.380 -0.750 -0.419 RESID 22 (E): -1.498 0.188 -0.478 -0.975 3.929 1.019 RESID 23 (G): 1.291 ----- ----- -0.963 ----- -0.729 RESID 24 (D): ----- -0.324 -3.926 1.769 1.326 ----- RESID 25 (K): ----- 0.522 ----- -1.447 -1.367 ----- RESID 26 (Y): 4.234 0.280 3.538 -4.170 -0.839 1.029 RESID 27 (K): -4.107 0.498 3.345 -0.160 3.877 -0.474 RESID 28 (L): -2.729 0.198 1.755 -1.346 -2.415 1.428 RESID 29 (S): 0.348 -0.227 3.853 -1.122 -0.414 1.364 RESID 30 (K): -4.652 -0.023 -2.772 -0.035 -0.384 -0.110 RESID 31 (K): 0.087 -0.123 -4.171 -0.418 0.625 -0.540 RESID 32 (E): 1.248 -0.110 -4.104 -1.030 1.441 -0.593 RESID 33 (L): 1.603 -0.155 -2.447 -0.710 -0.652 0.914 RESID 34 (K): -1.146 -0.170 -2.512 0.100 -0.684 -0.081 RESID 35 (E): -0.645 0.027 -4.150 -0.034 -0.368 -0.105 RESID 36 (L): 4.639 -1.229 -4.208 1.655 0.460 0.271 RESID 37 (L): -0.089 -0.199 -4.487 -0.233 -0.029 0.260 RESID 38 (Q): -3.812 -0.083 -1.870 -0.717 -0.253 0.201 RESID 39 (T): -3.296 0.368 1.000 -0.778 0.467 0.032 RESID 40 (E): -3.169 -0.065 0.526 -1.779 -0.500 0.364 RESID 41 (L): ----- 0.435 -1.601 -1.761 0.671 ----- RESID 42 (S): -4.015 -0.373 ----- -0.927 -0.554 -0.897 RESID 43 (G): 2.072 ----- 2.062 -0.600 ----- 0.170 RESID 44 (F): 0.985 0.213 -0.695 -0.186 0.970 -0.147 RESID 45 (L): -1.230 0.583 -2.070 -0.090 0.175 1.325 RESID 46 (D): -2.069 0.018 -1.888 -1.796 0.548 -0.355 RESID 47 (A): -1.033 0.092 ----- -2.122 0.002 -0.225 RESID 48 (Q): -1.869 0.080 ----- -3.635 -0.386 -0.142 RESID 49 (K): ----- 0.043 0.060 -1.885 -0.952 ----- RESID 50 (D): 0.600 -0.121 1.372 0.534 0.664 0.228 RESID 51 (V): -4.292 0.231 0.398 -1.410 -0.576 -0.504 RESID 52 (D): 0.618 0.475 -0.899 -3.636 0.200 0.372 RESID 53 (A): 1.161 -0.100 -4.971 0.136 0.554 -0.094 RESID 54 (V): -2.287 -0.167 -0.901 -0.891 -0.253 0.121 RESID 55 (D): 0.079 -0.236 -3.826 -0.210 0.451 -0.516 RESID 56 (K): -1.135 -0.069 -4.638 -0.762 -0.946 0.243 RESID 57 (V): 0.212 0.065 -2.344 -0.520 -0.727 -0.236 RESID 58 (M): -1.118 -0.190 -0.819 1.126 0.214 0.093 RESID 59 (K): -3.084 0.025 -1.246 -1.018 0.382 -0.125 RESID 60 (E): 0.157 -0.014 -4.134 -0.619 -0.242 -0.063 RESID 61 (L): -2.230 0.226 ----- -2.381 1.502 0.739 RESID 62 (D): -1.712 -0.264 -0.050 -0.326 -0.152 -0.211 RESID 63 (E): 6.709 0.016 -1.275 -0.710 0.427 0.526 RESID 64 (N): -2.226 0.075 0.425 -1.027 -1.165 -0.175 RESID 65 (G): -0.035 ----- 3.396 0.779 ----- -0.497 RESID 66 (D): -0.293 0.137 -1.835 -2.189 -1.215 0.004 RESID 67 (G): 6.007 ----- 7.123 0.205 ----- 1.477 RESID 68 (E): -2.499 0.136 3.525 -0.488 2.101 -0.631 RESID 69 (V): 4.409 0.557 2.651 -0.535 -0.257 1.505 RESID 70 (D): 4.863 0.144 1.281 0.582 -3.058 0.529 RESID 71 (F): -6.335 -0.753 0.212 1.406 0.117 0.075 RESID 72 (Q): 0.454 -0.100 -3.298 -0.350 -0.215 -1.021 RESID 73 (E): -0.018 0.107 -3.930 -1.213 0.207 0.447 RESID 74 (Y): 0.369 -0.012 -0.599 -1.931 -1.256 0.030 RESID 75 (V): 4.776 -0.276 -0.818 -0.305 -0.051 -0.119 RESID 76 (V): -0.480 -0.150 -3.554 0.364 -0.077 -0.152 RESID 77 (L): -0.507 0.039 -2.636 -1.224 -0.757 -1.215 RESID 78 (V): 0.146 -0.532 -3.514 1.285 0.389 -0.457 RESID 79 (A): 1.398 -0.196 -4.078 0.243 -0.453 0.736 RESID 80 (A): -0.735 -0.044 -7.799 0.376 -0.988 0.085 RESID 81 (L): -0.564 0.107 -4.631 -0.137 0.582 0.423 RESID 82 (T): 5.490 0.371 0.228 1.610 -0.381 0.426 RESID 83 (V): 0.215 0.046 -2.198 0.406 -0.067 0.745 RESID 84 (A): -1.079 0.051 -4.702 0.395 -0.154 -0.293 RESID 85 (C): 0.899 1.060 ----- -7.072 12.193 0.699 RESID 86 (N): ----- -0.013 ----- -1.169 2.220 ----- RESID 87 (N): 0.500 -0.346 ----- -1.077 -1.216 -0.256 RESID 88 (F): -0.067 -0.164 -0.602 1.132 1.333 -0.658 RESID 89 (F): -1.341 0.179 ----- -2.590 0.634 0.122 RESID 90 (W): 2.311 0.134 -3.300 -1.694 -0.165 0.262 RESID 91 (E): 3.581 -0.095 ----- -0.352 0.141 0.093 RESID 92 (N): ----- -0.108 2.097 0.078 -0.801 ----- DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 84 Average Difference: 0.070 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: -0.039 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 3.140 ppm Count: 78 Average Difference: 1.390 +/- 2.834 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 91 Average Difference: 0.606 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.835 ppm Count: 86 Average Difference: -0.046 +/- 1.845 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 84 Average Difference: -0.094 +/- 0.633 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 115.150 3.084 RESID 2 (S): HA 4.750 4.750 4.773 -0.023 RESID 2 (S): C 178.105 178.105 174.950 3.155 RESID 2 (S): CA 57.133 57.133 56.690 0.443 RESID 2 (S): CB 64.624 64.624 66.244 -1.620 RESID 2 (S): H 9.007 9.007 8.710 0.297 RESID 3 (E): N 123.466 123.466 121.330 2.136 RESID 3 (E): HA 4.139 4.139 4.097 0.042 RESID 3 (E): C 173.854 173.854 178.672 -4.818 RESID 3 (E): CA 60.110 60.110 59.153 0.957 RESID 3 (E): CB 28.900 28.900 29.427 -0.527 RESID 3 (E): H 9.436 9.436 8.906 0.530 RESID 4 (L): N 119.878 119.878 119.219 0.659 RESID 4 (L): HA 4.086 4.086 4.017 0.069 RESID 4 (L): CA 57.909 57.909 57.366 0.543 RESID 4 (L): CB 41.405 41.405 41.379 0.026 RESID 4 (L): H 8.891 8.891 8.024 0.867 RESID 5 (E): HA 4.011 4.011 4.002 0.009 RESID 5 (E): C 173.709 173.709 178.733 -5.024 RESID 5 (E): CA 59.596 59.596 59.367 0.229 RESID 5 (E): CB 29.055 29.055 29.656 -0.601 RESID 6 (T): N 116.614 116.614 116.471 0.143 RESID 6 (T): HA 4.019 4.019 4.082 -0.063 RESID 6 (T): C 176.965 176.965 176.316 0.649 RESID 6 (T): CA 66.175 66.175 66.345 -0.170 RESID 6 (T): CB 68.280 68.280 68.381 -0.101 RESID 6 (T): H 8.316 8.316 7.567 0.749 RESID 7 (A): N 126.118 126.118 124.934 1.184 RESID 7 (A): HA 4.136 4.136 4.175 -0.039 RESID 7 (A): C 173.544 173.544 179.403 -5.859 RESID 7 (A): CA 54.838 54.838 54.948 -0.110 RESID 7 (A): CB 17.450 17.450 18.282 -0.832 RESID 7 (A): H 8.167 8.167 7.676 0.491 RESID 8 (M): N 117.610 117.610 116.935 0.675 RESID 8 (M): HA 4.174 4.174 4.070 0.104 RESID 8 (M): C 175.513 175.513 178.795 -3.282 RESID 8 (M): CA 61.988 61.988 59.488 2.500 RESID 8 (M): CB 26.277 26.277 32.570 -6.293 RESID 8 (M): H 8.286 8.286 7.630 0.656 RESID 9 (E): N 117.751 117.751 118.807 -1.056 RESID 9 (E): HA 3.920 3.920 4.058 -0.138 RESID 9 (E): C 174.479 174.479 179.118 -4.639 RESID 9 (E): CA 59.419 59.419 59.432 -0.013 RESID 9 (E): CB 29.014 29.014 29.644 -0.630 RESID 9 (E): H 8.055 8.055 7.759 0.296 RESID 10 (T): N 117.936 117.936 115.484 2.452 RESID 10 (T): HA 4.083 4.083 4.107 -0.024 RESID 10 (T): C 177.781 177.781 176.569 1.212 RESID 10 (T): CA 66.869 66.869 65.844 1.026 RESID 10 (T): CB 67.663 67.663 68.314 -0.651 RESID 10 (T): H 8.398 8.398 8.336 0.062 RESID 11 (L): N 119.632 119.632 121.638 -2.006 RESID 11 (L): HA 3.956 3.956 4.345 -0.389 RESID 11 (L): CA 58.868 58.868 58.348 0.520 RESID 11 (L): CB 41.597 41.597 41.038 0.559 RESID 11 (L): H 8.134 8.134 7.523 0.611 RESID 12 (I): N 119.532 119.532 120.053 -0.521 RESID 12 (I): HA 3.968 3.968 3.002 0.966 RESID 12 (I): C 175.378 175.378 177.955 -2.577 RESID 12 (I): CA 65.372 65.372 65.490 -0.118 RESID 12 (I): CB 38.932 38.932 37.304 1.628 RESID 12 (I): H 7.751 7.751 7.654 0.097 RESID 13 (N): N 121.617 121.617 118.672 2.945 RESID 13 (N): HA 4.527 4.527 4.531 -0.004 RESID 13 (N): C 174.457 174.457 177.679 -3.222 RESID 13 (N): CA 56.060 56.060 56.329 -0.269 RESID 13 (N): CB 37.657 37.657 38.421 -0.764 RESID 13 (N): H 9.012 9.012 8.501 0.511 RESID 14 (V): N 120.538 120.538 117.965 2.573 RESID 14 (V): HA 3.815 3.815 3.655 0.160 RESID 14 (V): C 176.194 176.194 177.575 -1.381 RESID 14 (V): CA 66.080 66.080 65.318 0.762 RESID 14 (V): CB 31.571 31.571 30.650 0.921 RESID 14 (V): H 8.951 8.951 8.191 0.760 RESID 15 (F): N 117.397 117.397 122.801 -5.404 RESID 15 (F): HA 3.469 3.469 3.879 -0.410 RESID 15 (F): C 176.028 176.028 177.014 -0.986 RESID 15 (F): CA 62.163 62.163 62.589 -0.426 RESID 15 (F): CB 38.935 38.935 39.082 -0.147 RESID 15 (F): H 6.953 6.953 8.386 -1.433 RESID 16 (H): N 115.032 115.032 118.207 -3.175 RESID 16 (H): HA 4.836 4.836 4.210 0.626 RESID 16 (H): C 176.028 176.028 177.688 -1.660 RESID 16 (H): CA 58.017 58.017 59.419 -1.402 RESID 16 (H): CB 28.281 28.281 29.335 -1.054 RESID 16 (H): H 7.736 7.736 8.244 -0.508 RESID 17 (A): N 123.252 123.252 121.887 1.365 RESID 17 (A): HA 4.048 4.048 3.904 0.144 RESID 17 (A): C 174.507 174.507 179.705 -5.198 RESID 17 (A): CA 53.695 53.695 54.928 -1.233 RESID 17 (A): CB 17.354 17.354 17.987 -0.633 RESID 17 (A): H 8.070 8.070 8.199 -0.129 RESID 18 (H): N 113.812 113.812 116.684 -2.872 RESID 18 (H): HA 4.390 4.390 4.220 0.170 RESID 18 (H): C 177.747 177.747 178.696 -0.949 RESID 18 (H): CA 56.935 56.935 58.612 -1.677 RESID 18 (H): CB 32.140 32.140 29.185 2.955 RESID 18 (H): H 7.043 7.043 8.172 -1.129 RESID 19 (S): N 113.634 113.634 116.378 -2.744 RESID 19 (S): HA 3.673 3.673 4.323 -0.650 RESID 19 (S): C 176.511 176.511 177.018 -0.507 RESID 19 (S): CA 60.926 60.926 61.144 -0.218 RESID 19 (S): CB 60.919 60.919 62.847 -1.929 RESID 19 (S): H 8.489 8.489 8.197 0.292 RESID 20 (G): N 111.572 111.572 108.970 2.602 RESID 20 (G): C 179.798 179.798 175.288 4.510 RESID 20 (G): CA 45.092 45.092 46.412 -1.320 RESID 20 (G): H 7.734 7.734 8.327 -0.593 RESID 21 (K): N 122.204 122.204 121.256 0.948 RESID 21 (K): HA 3.924 3.924 4.071 -0.147 RESID 21 (K): C 176.162 176.162 176.840 -0.678 RESID 21 (K): CA 59.096 59.096 58.688 0.408 RESID 21 (K): CB 31.900 31.900 32.791 -0.891 RESID 21 (K): H 7.196 7.196 7.635 -0.439 RESID 22 (E): N 115.840 115.840 117.713 -1.873 RESID 22 (E): HA 4.667 4.667 4.493 0.174 RESID 22 (E): C 176.511 176.511 176.079 0.432 RESID 22 (E): CA 53.781 53.781 54.806 -1.025 RESID 22 (E): CB 32.641 32.641 29.111 3.530 RESID 22 (E): H 9.363 9.363 7.688 1.675 RESID 23 (G): N 111.558 111.558 110.845 0.713 RESID 23 (G): CA 45.500 45.500 45.461 0.039 RESID 23 (G): H 7.710 7.710 8.114 -0.404 RESID 24 (D): HA 4.408 4.408 4.424 -0.016 RESID 24 (D): C 173.495 173.495 177.104 -3.609 RESID 24 (D): CA 54.717 54.717 54.866 -0.149 RESID 24 (D): CB 42.060 42.060 39.540 2.520 RESID 25 (K): HA 4.287 4.287 3.957 0.330 RESID 25 (K): CA 57.529 57.529 59.556 -2.027 RESID 25 (K): CB 30.909 30.909 32.486 -1.577 RESID 26 (Y): N 119.467 119.467 116.149 3.318 RESID 26 (Y): HA 4.711 4.711 4.547 0.164 RESID 26 (Y): C 179.682 179.682 176.051 3.631 RESID 26 (Y): CA 55.824 55.824 59.878 -4.054 RESID 26 (Y): CB 37.671 37.671 38.490 -0.819 RESID 26 (Y): H 9.377 9.377 8.391 0.986 RESID 27 (K): N 114.770 114.770 118.467 -3.697 RESID 27 (K): HA 5.122 5.122 4.657 0.465 RESID 27 (K): C 178.721 178.721 175.115 3.606 RESID 27 (K): CA 54.727 54.727 54.806 -0.079 RESID 27 (K): CB 38.489 38.489 35.445 3.044 RESID 27 (K): H 7.100 7.100 7.676 -0.576 RESID 28 (L): N 125.858 125.858 127.162 -1.304 RESID 28 (L): HA 5.183 5.183 4.877 0.306 RESID 28 (L): C 177.490 177.490 175.363 2.127 RESID 28 (L): CA 52.333 52.333 53.550 -1.217 RESID 28 (L): CB 42.586 42.586 44.456 -1.870 RESID 28 (L): H 9.750 9.750 8.324 1.426 RESID 29 (S): N 120.926 120.926 118.966 1.960 RESID 29 (S): HA 4.560 4.560 4.775 -0.215 RESID 29 (S): C 178.943 178.943 175.101 3.842 RESID 29 (S): CA 55.907 55.907 55.742 0.165 RESID 29 (S): CB 65.035 65.035 65.465 -0.430 RESID 29 (S): H 9.907 9.907 9.327 0.580 RESID 30 (K): N 120.263 120.263 127.645 -7.382 RESID 30 (K): HA 3.851 3.851 3.891 -0.040 RESID 30 (K): C 175.519 175.519 178.357 -2.838 RESID 30 (K): CA 60.660 60.660 60.634 0.026 RESID 30 (K): CB 31.738 31.738 32.467 -0.729 RESID 30 (K): H 8.838 8.838 9.073 -0.235 RESID 31 (K): N 118.292 118.292 117.697 0.595 RESID 31 (K): HA 3.922 3.922 4.020 -0.098 RESID 31 (K): C 174.664 174.664 179.414 -4.750 RESID 31 (K): CA 59.298 59.298 59.562 -0.264 RESID 31 (K): CB 32.665 32.665 32.160 0.505 RESID 31 (K): H 7.903 7.903 7.880 0.023 RESID 32 (E): N 119.243 119.243 119.100 0.143 RESID 32 (E): HA 3.907 3.907 3.993 -0.086 RESID 32 (E): C 174.836 174.836 178.889 -4.053 RESID 32 (E): CA 58.316 58.316 59.051 -0.735 RESID 32 (E): CB 30.877 30.877 29.514 1.363 RESID 32 (E): H 7.499 7.499 7.525 -0.026 RESID 33 (L): N 119.432 119.432 120.718 -1.286 RESID 33 (L): HA 3.918 3.918 4.089 -0.171 RESID 33 (L): C 175.740 175.740 177.947 -2.207 RESID 33 (L): CA 57.269 57.269 58.028 -0.759 RESID 33 (L): CB 40.981 40.981 42.110 -1.129 RESID 33 (L): H 9.062 9.062 8.190 0.872 RESID 34 (K): N 119.090 119.090 119.780 -0.690 RESID 34 (K): HA 3.654 3.654 3.825 -0.171 RESID 34 (K): C 175.916 175.916 178.476 -2.560 RESID 34 (K): CA 60.284 60.284 60.029 0.255 RESID 34 (K): CB 31.400 31.400 32.127 -0.727 RESID 34 (K): H 8.236 8.236 8.563 -0.327 RESID 35 (E): N 117.482 117.482 119.032 -1.550 RESID 35 (E): HA 3.997 3.997 4.039 -0.042 RESID 35 (E): C 174.549 174.549 178.558 -4.009 RESID 35 (E): CA 59.229 59.229 59.080 0.149 RESID 35 (E): CB 28.833 28.833 29.020 -0.187 RESID 35 (E): H 7.734 7.734 7.643 0.091 RESID 36 (L): N 124.601 124.601 119.787 4.814 RESID 36 (L): HA 2.688 2.688 3.893 -1.205 RESID 36 (L): C 174.780 174.780 178.988 -4.208 RESID 36 (L): CA 59.327 59.327 57.759 1.568 RESID 36 (L): CB 41.635 41.635 41.282 0.352 RESID 36 (L): H 8.308 8.308 7.984 0.324 RESID 37 (L): N 118.901 118.901 118.977 -0.076 RESID 37 (L): HA 3.733 3.733 3.959 -0.226 RESID 37 (L): C 174.771 174.771 179.590 -4.819 RESID 37 (L): CA 57.913 57.913 57.946 -0.033 RESID 37 (L): CB 41.286 41.286 41.285 0.001 RESID 37 (L): H 8.663 8.663 8.407 0.256 RESID 38 (Q): N 114.582 114.582 118.222 -3.640 RESID 38 (Q): HA 3.957 3.957 4.018 -0.061 RESID 38 (Q): C 175.747 175.747 177.788 -2.041 RESID 38 (Q): CA 58.171 58.171 58.825 -0.653 RESID 38 (Q): CB 28.629 28.629 28.842 -0.213 RESID 38 (Q): H 8.507 8.507 8.271 0.236 RESID 39 (T): N 110.227 110.227 114.104 -3.877 RESID 39 (T): HA 4.252 4.252 3.976 0.276 RESID 39 (T): C 176.966 176.966 176.136 0.830 RESID 39 (T): CA 64.485 64.485 65.421 -0.936 RESID 39 (T): CB 69.254 69.254 68.877 0.377 RESID 39 (T): H 7.845 7.845 7.930 -0.085 RESID 40 (E): N 117.400 117.400 119.402 -2.002 RESID 40 (E): HA 4.150 4.150 4.156 -0.006 RESID 40 (E): C 177.343 177.343 176.873 0.470 RESID 40 (E): CA 56.569 56.569 58.450 -1.881 RESID 40 (E): CB 29.581 29.581 30.204 -0.623 RESID 40 (E): H 8.460 8.460 7.994 0.466 RESID 41 (L): HA 5.027 5.027 4.579 0.448 RESID 41 (L): C 176.458 176.458 177.832 -1.374 RESID 41 (L): CA 52.435 52.435 53.809 -1.374 RESID 41 (L): CB 43.307 43.307 42.776 0.531 RESID 42 (S): N 116.528 116.528 120.582 -4.054 RESID 42 (S): HA 4.062 4.062 4.411 -0.349 RESID 42 (S): CA 61.213 61.213 61.666 -0.453 RESID 42 (S): CB 62.378 62.378 63.054 -0.676 RESID 42 (S): H 8.246 8.246 8.938 -0.692 RESID 43 (G): N 111.367 111.367 108.786 2.581 RESID 43 (G): C 177.750 177.750 175.633 2.117 RESID 43 (G): CA 45.738 45.738 46.208 -0.470 RESID 43 (G): H 8.850 8.850 8.546 0.303 RESID 44 (F): N 122.213 122.213 120.910 1.303 RESID 44 (F): HA 4.363 4.363 4.120 0.243 RESID 44 (F): C 176.428 176.428 177.059 -0.631 RESID 44 (F): CA 59.513 59.513 59.490 0.022 RESID 44 (F): CB 39.332 39.332 38.215 1.117 RESID 44 (F): H 7.936 7.936 8.068 -0.132 RESID 45 (L): N 119.395 119.395 120.845 -1.450 RESID 45 (L): HA 4.031 4.031 3.465 0.566 RESID 45 (L): C 177.212 177.212 179.388 -2.176 RESID 45 (L): CA 57.368 57.368 56.898 0.470 RESID 45 (L): CB 40.041 40.041 39.571 0.470 RESID 45 (L): H 8.133 8.133 6.813 1.320 RESID 46 (D): N 117.384 117.384 118.893 -1.509 RESID 46 (D): HA 4.382 4.382 4.294 0.088 RESID 46 (D): C 176.684 176.684 178.344 -1.660 RESID 46 (D): CA 55.312 55.312 56.898 -1.585 RESID 46 (D): CB 40.540 40.540 39.991 0.549 RESID 46 (D): H 8.139 8.139 8.584 -0.445 RESID 47 (A): N 121.052 121.052 122.397 -1.345 RESID 47 (A): HA 4.164 4.164 4.021 0.143 RESID 47 (A): CA 52.545 52.545 54.726 -2.181 RESID 47 (A): CB 18.349 18.349 18.512 -0.164 RESID 47 (A): H 7.637 7.637 7.819 -0.182 RESID 48 (Q): N 116.271 116.271 116.273 -0.002 RESID 48 (Q): HA 4.140 4.140 4.052 0.088 RESID 48 (Q): CA 54.979 54.979 57.708 -2.728 RESID 48 (Q): CB 28.071 28.071 28.921 -0.850 RESID 48 (Q): H 7.661 7.661 7.610 0.051 RESID 49 (K): HA 4.129 4.129 4.245 -0.116 RESID 49 (K): C 177.345 177.345 175.223 2.122 RESID 49 (K): CA 56.247 56.247 56.450 -0.203 RESID 49 (K): CB 31.780 31.780 33.032 -1.252 RESID 50 (D): N 118.526 118.526 122.370 -3.844 RESID 50 (D): HA 4.657 4.657 4.367 0.290 RESID 50 (D): C 177.422 177.422 177.141 0.281 RESID 50 (D): CA 53.834 53.834 55.317 -1.483 RESID 50 (D): CB 41.689 41.689 39.424 2.265 RESID 50 (D): H 7.975 7.975 8.897 -0.922 RESID 51 (V): N 120.868 120.868 118.724 2.144 RESID 51 (V): HA 3.980 3.980 3.770 0.210 RESID 51 (V): C 177.212 177.212 176.884 0.328 RESID 51 (V): CA 63.349 63.349 65.551 -2.202 RESID 51 (V): CB 31.736 31.736 32.145 -0.409 RESID 51 (V): H 8.225 8.225 8.214 0.011 RESID 52 (D): N 121.054 121.054 120.205 0.849 RESID 52 (D): HA 4.778 4.778 4.294 0.484 RESID 52 (D): C 176.912 176.912 177.881 -0.969 RESID 52 (D): CA 53.389 53.389 57.359 -3.970 RESID 52 (D): CB 40.072 40.072 39.935 0.137 RESID 52 (D): H 8.403 8.403 8.380 0.023 RESID 53 (A): N 123.449 123.449 122.727 0.722 RESID 53 (A): HA 3.937 3.937 4.079 -0.142 RESID 53 (A): C 174.124 174.124 179.465 -5.341 RESID 53 (A): CA 54.963 54.963 54.884 0.079 RESID 53 (A): CB 18.873 18.873 18.302 0.571 RESID 53 (A): H 7.757 7.757 7.981 -0.224 RESID 54 (V): N 116.105 116.105 118.775 -2.670 RESID 54 (V): HA 3.458 3.458 3.620 -0.162 RESID 54 (V): C 176.953 176.953 177.670 -0.717 RESID 54 (V): CA 65.895 65.895 66.942 -1.048 RESID 54 (V): CB 30.580 30.580 30.854 -0.274 RESID 54 (V): H 8.281 8.281 8.095 0.186 RESID 55 (D): N 120.466 120.466 119.753 0.713 RESID 55 (D): HA 4.165 4.165 4.388 -0.223 RESID 55 (D): C 174.997 174.997 178.244 -3.247 RESID 55 (D): CA 57.200 57.200 57.347 -0.147 RESID 55 (D): CB 40.520 40.520 40.320 0.200 RESID 55 (D): H 7.667 7.667 8.116 -0.449 RESID 56 (K): N 119.065 119.065 119.488 -0.423 RESID 56 (K): HA 3.979 3.979 4.037 -0.057 RESID 56 (K): C 174.602 174.602 179.351 -4.749 RESID 56 (K): CA 58.545 58.545 59.335 -0.790 RESID 56 (K): CB 31.600 31.600 32.515 -0.915 RESID 56 (K): H 7.628 7.628 7.383 0.244 RESID 57 (V): N 119.756 119.756 119.994 -0.238 RESID 57 (V): HA 3.727 3.727 3.725 0.002 RESID 57 (V): C 175.782 175.782 178.132 -2.350 RESID 57 (V): CA 65.599 65.599 66.698 -1.099 RESID 57 (V): CB 31.247 31.247 31.629 -0.382 RESID 57 (V): H 7.920 7.920 8.178 -0.258 RESID 58 (M): N 118.541 118.541 119.777 -1.236 RESID 58 (M): HA 3.936 3.936 4.055 -0.119 RESID 58 (M): C 176.330 176.330 177.541 -1.211 RESID 58 (M): CA 58.620 58.620 59.262 -0.642 RESID 58 (M): CB 32.002 32.002 32.194 -0.192 RESID 58 (M): H 8.426 8.426 8.369 0.057 RESID 59 (K): N 116.084 116.084 117.429 -1.345 RESID 59 (K): HA 3.936 3.936 3.935 0.001 RESID 59 (K): C 176.918 176.918 177.902 -0.984 RESID 59 (K): CA 58.674 58.674 59.389 -0.715 RESID 59 (K): CB 32.602 32.602 31.954 0.648 RESID 59 (K): H 7.623 7.623 7.745 -0.122 RESID 60 (E): N 117.227 117.227 118.069 -0.842 RESID 60 (E): HA 4.055 4.055 4.071 -0.016 RESID 60 (E): C 175.146 175.146 178.312 -3.166 RESID 60 (E): CA 58.031 58.031 58.529 -0.498 RESID 60 (E): CB 29.315 29.315 29.691 -0.376 RESID 60 (E): H 7.592 7.592 7.610 -0.018 RESID 61 (L): N 116.051 116.051 117.651 -1.600 RESID 61 (L): HA 4.363 4.363 4.157 0.206 RESID 61 (L): CA 54.859 54.859 57.047 -2.188 RESID 61 (L): CB 43.577 43.577 42.385 1.192 RESID 61 (L): H 8.045 8.045 7.360 0.685 RESID 62 (D): N 116.891 116.891 118.831 -1.940 RESID 62 (D): HA 4.700 4.700 5.000 -0.300 RESID 62 (D): C 176.806 176.806 177.639 -0.833 RESID 62 (D): CA 53.116 53.116 53.936 -0.820 RESID 62 (D): CB 38.651 38.651 38.846 -0.195 RESID 62 (D): H 8.008 8.008 8.201 -0.193 RESID 63 (E): N 129.185 129.185 126.144 3.041 RESID 63 (E): HA 4.054 4.054 4.041 0.013 RESID 63 (E): C 175.826 175.826 177.138 -1.312 RESID 63 (E): CA 58.318 58.318 59.105 -0.787 RESID 63 (E): CB 30.218 30.218 29.880 0.338 RESID 63 (E): H 8.347 8.347 8.313 0.034 RESID 64 (N): N 112.618 112.618 114.745 -2.127 RESID 64 (N): HA 4.748 4.748 4.701 0.047 RESID 64 (N): C 176.855 176.855 176.255 0.600 RESID 64 (N): CA 51.626 51.626 52.513 -0.887 RESID 64 (N): CB 36.873 36.873 38.297 -1.424 RESID 64 (N): H 7.978 7.978 7.938 0.040 RESID 65 (G): N 109.111 109.111 109.033 0.078 RESID 65 (G): C 178.426 178.426 175.087 3.339 RESID 65 (G): CA 47.039 47.039 46.243 0.796 RESID 65 (G): H 7.543 7.543 7.882 -0.339 RESID 66 (D): N 119.205 119.205 119.847 -0.642 RESID 66 (D): HA 4.541 4.541 4.397 0.144 RESID 66 (D): C 176.015 176.015 177.888 -1.873 RESID 66 (D): CA 52.839 52.839 54.571 -1.732 RESID 66 (D): CB 39.876 39.876 41.087 -1.211 RESID 66 (D): H 8.113 8.113 8.345 -0.232 RESID 67 (G): N 113.254 113.254 108.444 4.810 RESID 67 (G): C 180.780 180.780 173.594 7.186 RESID 67 (G): CA 45.213 45.213 45.003 0.210 RESID 67 (G): H 10.267 10.267 8.410 1.857 RESID 68 (E): N 116.975 116.975 119.349 -2.374 RESID 68 (E): HA 4.810 4.810 4.608 0.202 RESID 68 (E): C 178.130 178.130 175.028 3.102 RESID 68 (E): CA 54.130 54.130 54.917 -0.787 RESID 68 (E): CB 35.752 35.752 32.936 2.816 RESID 68 (E): H 7.714 7.714 8.717 -1.003 RESID 69 (V): N 125.146 125.146 122.979 2.167 RESID 69 (V): HA 5.249 5.249 4.684 0.565 RESID 69 (V): C 177.413 177.413 175.347 2.066 RESID 69 (V): CA 60.702 60.702 61.094 -0.392 RESID 69 (V): CB 33.487 33.487 33.227 0.259 RESID 69 (V): H 9.389 9.389 8.060 1.329 RESID 70 (D): N 129.202 129.202 125.667 3.535 RESID 70 (D): HA 5.169 5.169 5.113 0.056 RESID 70 (D): C 178.332 178.332 177.144 1.188 RESID 70 (D): CA 52.145 52.145 52.464 -0.319 RESID 70 (D): CB 41.097 41.097 43.648 -2.551 RESID 70 (D): H 9.109 9.109 8.379 0.730 RESID 71 (F): N 118.298 118.298 123.540 -5.242 RESID 71 (F): HA 2.927 2.927 3.435 -0.508 RESID 71 (F): C 176.763 176.763 176.665 0.098 RESID 71 (F): CA 63.051 63.051 62.011 1.040 RESID 71 (F): CB 38.989 38.989 38.946 0.043 RESID 71 (F): H 8.938 8.938 8.662 0.276 RESID 72 (Q): N 116.762 116.762 117.876 -1.114 RESID 72 (Q): HA 3.694 3.694 3.802 -0.108 RESID 72 (Q): C 175.208 175.208 178.228 -3.020 RESID 72 (Q): CA 59.219 59.219 59.831 -0.612 RESID 72 (Q): CB 27.806 27.806 28.023 -0.217 RESID 72 (Q): H 7.997 7.997 8.774 -0.777 RESID 73 (E): N 120.146 120.146 119.955 0.191 RESID 73 (E): HA 4.096 4.096 4.001 0.095 RESID 73 (E): C 174.746 174.746 178.857 -4.111 RESID 73 (E): CA 58.104 58.104 59.281 -1.177 RESID 73 (E): CB 29.846 29.846 29.601 0.245 RESID 73 (E): H 8.289 8.289 7.535 0.754 RESID 74 (Y): N 121.506 121.506 121.220 0.286 RESID 74 (Y): HA 4.113 4.113 4.123 -0.010 RESID 74 (Y): C 176.925 176.925 177.613 -0.688 RESID 74 (Y): CA 59.101 59.101 61.775 -2.674 RESID 74 (Y): CB 37.372 37.372 38.882 -1.510 RESID 74 (Y): H 8.324 8.324 8.515 -0.191 RESID 75 (V): N 120.725 120.725 115.982 4.743 RESID 75 (V): HA 2.873 2.873 3.283 -0.410 RESID 75 (V): C 176.738 176.738 177.148 -0.410 RESID 75 (V): CA 65.880 65.880 66.084 -0.204 RESID 75 (V): CB 31.000 31.000 31.059 -0.059 RESID 75 (V): H 8.074 8.074 8.185 -0.111 RESID 76 (V): N 120.118 120.118 120.791 -0.673 RESID 76 (V): HA 3.420 3.420 3.576 -0.156 RESID 76 (V): C 174.620 174.620 178.195 -3.575 RESID 76 (V): CA 66.409 66.409 66.049 0.360 RESID 76 (V): CB 30.776 30.776 30.804 -0.028 RESID 76 (V): H 7.119 7.119 7.403 -0.284 RESID 77 (L): N 120.709 120.709 120.843 -0.134 RESID 77 (L): HA 4.030 4.030 4.004 0.026 RESID 77 (L): C 175.943 175.943 178.505 -2.562 RESID 77 (L): CA 56.940 56.940 58.158 -1.218 RESID 77 (L): CB 41.108 41.108 41.815 -0.707 RESID 77 (L): H 6.865 6.865 7.941 -1.076 RESID 78 (V): N 116.930 116.930 116.365 0.565 RESID 78 (V): HA 3.140 3.140 3.704 -0.564 RESID 78 (V): C 174.150 174.150 177.366 -3.216 RESID 78 (V): CA 66.378 66.378 64.392 1.986 RESID 78 (V): CB 30.229 30.229 30.317 -0.088 RESID 78 (V): H 7.539 7.539 7.876 -0.337 RESID 79 (A): N 124.551 124.551 122.771 1.780 RESID 79 (A): HA 3.692 3.692 3.916 -0.224 RESID 79 (A): C 175.111 175.111 179.253 -4.142 RESID 79 (A): CA 55.492 55.492 55.266 0.226 RESID 79 (A): CB 17.463 17.463 17.830 -0.367 RESID 79 (A): H 8.918 8.918 8.185 0.733 RESID 80 (A): N 120.223 120.223 120.549 -0.326 RESID 80 (A): HA 4.065 4.065 4.036 0.029 RESID 80 (A): C 171.473 171.473 179.073 -7.600 RESID 80 (A): CA 54.926 54.926 54.445 0.481 RESID 80 (A): CB 17.426 17.426 18.547 -1.121 RESID 80 (A): H 7.760 7.760 7.527 0.233 RESID 81 (L): N 119.090 119.090 119.810 -0.720 RESID 81 (L): HA 4.088 4.088 3.968 0.120 RESID 81 (L): C 174.008 174.008 178.536 -4.528 RESID 81 (L): CA 57.657 57.657 57.767 -0.111 RESID 81 (L): CB 42.231 42.231 41.670 0.561 RESID 81 (L): H 8.542 8.542 7.994 0.548 RESID 82 (T): N 119.585 119.585 112.224 7.361 RESID 82 (T): HA 4.332 4.332 3.992 0.340 RESID 82 (T): C 176.758 176.758 176.561 0.197 RESID 82 (T): CA 67.286 67.286 65.659 1.627 RESID 82 (T): CB 68.127 68.127 68.567 -0.440 RESID 82 (T): H 8.421 8.421 8.076 0.345 RESID 83 (V): N 121.934 121.934 121.775 0.159 RESID 83 (V): HA 3.715 3.715 3.672 0.043 RESID 83 (V): C 175.556 175.556 177.724 -2.168 RESID 83 (V): CA 66.903 66.903 66.002 0.901 RESID 83 (V): CB 31.546 31.546 31.143 0.403 RESID 83 (V): H 8.077 8.077 7.263 0.814 RESID 84 (A): N 121.367 121.367 122.177 -0.810 RESID 84 (A): HA 4.201 4.201 4.082 0.119 RESID 84 (A): C 173.936 173.936 179.530 -5.594 RESID 84 (A): CA 55.280 55.280 55.124 0.156 RESID 84 (A): CB 17.607 17.607 17.844 -0.237 RESID 84 (A): H 7.835 7.835 8.160 -0.325 RESID 85 (C): N 116.731 116.731 116.365 0.366 RESID 85 (C): HA 4.237 4.237 4.014 0.223 RESID 85 (C): CA 56.651 56.651 64.488 -7.837 RESID 85 (C): CB 38.970 38.970 27.426 11.544 RESID 85 (C): H 8.244 8.244 7.964 0.280 RESID 86 (N): HA 4.383 4.383 4.547 -0.164 RESID 86 (N): CA 54.979 54.979 56.316 -1.337 RESID 86 (N): CB 40.491 40.491 38.416 2.075 RESID 87 (N): N 120.372 120.372 118.783 1.589 RESID 87 (N): HA 4.397 4.397 4.543 -0.146 RESID 87 (N): CA 54.969 54.969 55.679 -0.710 RESID 87 (N): CB 37.388 37.388 37.937 -0.549 RESID 87 (N): H 7.539 7.539 7.642 -0.103 RESID 88 (F): N 118.684 118.684 121.042 -2.358 RESID 88 (F): HA 4.372 4.372 4.305 0.067 RESID 88 (F): C 177.050 177.050 177.180 -0.130 RESID 88 (F): CA 59.373 59.373 61.902 -2.529 RESID 88 (F): CB 39.019 39.019 39.244 -0.225 RESID 88 (F): H 7.862 7.862 8.429 -0.567 RESID 89 (F): N 118.515 118.515 118.550 -0.035 RESID 89 (F): HA 4.288 4.288 4.152 0.136 RESID 89 (F): CA 59.258 59.258 61.645 -2.387 RESID 89 (F): CB 39.232 39.232 38.932 0.300 RESID 89 (F): H 7.898 7.898 7.722 0.176 RESID 90 (W): N 118.964 118.964 119.943 -0.979 RESID 90 (W): HA 4.485 4.485 4.388 0.097 RESID 90 (W): C 174.481 174.481 176.482 -2.001 RESID 90 (W): CA 57.371 57.371 59.460 -2.089 RESID 90 (W): CB 29.276 29.276 30.113 -0.837 RESID 90 (W): H 7.773 7.773 7.497 0.276 RESID 91 (E): N 120.150 120.150 116.152 3.998 RESID 91 (E): HA 4.057 4.057 4.032 0.025 RESID 91 (E): CA 57.977 57.977 56.332 1.645 RESID 91 (E): CB 30.094 30.094 29.394 0.700 RESID 91 (E): H 7.812 7.812 7.997 -0.185 RESID 92 (N): HA 4.668 4.668 3.173 1.495 RESID 92 (N): C 175.577 175.577 174.394 1.183 RESID 92 (N): CA 52.806 52.806 53.511 -0.705 RESID 92 (N): CB 38.795 38.795 36.938 1.857 N HA C CA CB H RESID 3 (E): 2.136 0.042 -4.818 0.957 -0.527 0.530 RESID 4 (L): 0.659 0.069 ----- 0.543 0.026 0.867 RESID 5 (E): ----- 0.009 -5.024 0.229 -0.601 ----- RESID 6 (T): 0.143 -0.063 0.649 -0.170 -0.101 0.749 RESID 7 (A): 1.184 -0.039 -5.859 -0.110 -0.832 0.491 RESID 8 (M): 0.675 0.104 -3.282 2.500 -6.293 0.656 RESID 9 (E): -1.056 -0.138 -4.639 -0.013 -0.630 0.296 RESID 10 (T): 2.452 -0.024 1.212 1.026 -0.651 0.062 RESID 11 (L): -2.006 -0.389 ----- 0.520 0.559 0.611 RESID 12 (I): -0.521 0.966 -2.577 -0.118 1.628 0.097 RESID 13 (N): 2.945 -0.004 -3.222 -0.269 -0.764 0.511 RESID 14 (V): 2.573 0.160 -1.381 0.762 0.921 0.760 RESID 15 (F): -5.404 -0.410 -0.986 -0.426 -0.147 -1.433 RESID 16 (H): -3.175 0.626 -1.660 -1.402 -1.054 -0.508 RESID 17 (A): 1.365 0.144 -5.198 -1.233 -0.633 -0.129 RESID 18 (H): -2.872 0.170 -0.949 -1.677 2.955 -1.129 RESID 19 (S): -2.744 -0.650 -0.507 -0.218 -1.929 0.292 RESID 20 (G): 2.602 ----- 4.510 -1.320 ----- -0.593 RESID 21 (K): 0.948 -0.147 -0.678 0.408 -0.891 -0.439 RESID 22 (E): -1.873 0.174 0.432 -1.025 3.530 1.675 RESID 23 (G): 0.713 ----- ----- 0.039 ----- -0.404 RESID 24 (D): ----- -0.016 -3.609 -0.149 2.520 ----- RESID 25 (K): ----- 0.330 ----- -2.027 -1.577 ----- RESID 26 (Y): 3.318 0.164 3.631 -4.054 -0.819 0.986 RESID 27 (K): -3.697 0.465 3.606 -0.079 3.044 -0.576 RESID 28 (L): -1.304 0.306 2.127 -1.217 -1.870 1.426 RESID 29 (S): 1.960 -0.215 3.842 0.165 -0.430 0.580 RESID 30 (K): -7.382 -0.040 -2.838 0.026 -0.729 -0.235 RESID 31 (K): 0.595 -0.098 -4.750 -0.264 0.505 0.023 RESID 32 (E): 0.143 -0.086 -4.053 -0.735 1.363 -0.026 RESID 33 (L): -1.286 -0.171 -2.207 -0.759 -1.129 0.872 RESID 34 (K): -0.690 -0.171 -2.560 0.255 -0.727 -0.327 RESID 35 (E): -1.550 -0.042 -4.009 0.149 -0.187 0.091 RESID 36 (L): 4.814 -1.205 -4.208 1.568 0.352 0.324 RESID 37 (L): -0.076 -0.226 -4.819 -0.033 0.001 0.256 RESID 38 (Q): -3.640 -0.061 -2.041 -0.653 -0.213 0.236 RESID 39 (T): -3.877 0.276 0.830 -0.936 0.377 -0.085 RESID 40 (E): -2.002 -0.006 0.470 -1.881 -0.623 0.466 RESID 41 (L): ----- 0.448 -1.374 -1.374 0.531 ----- RESID 42 (S): -4.054 -0.349 ----- -0.453 -0.676 -0.692 RESID 43 (G): 2.581 ----- 2.117 -0.470 ----- 0.303 RESID 44 (F): 1.303 0.243 -0.631 0.022 1.117 -0.132 RESID 45 (L): -1.450 0.566 -2.176 0.470 0.470 1.320 RESID 46 (D): -1.509 0.088 -1.660 -1.585 0.549 -0.445 RESID 47 (A): -1.345 0.143 ----- -2.181 -0.164 -0.182 RESID 48 (Q): -0.002 0.088 ----- -2.728 -0.850 0.051 RESID 49 (K): ----- -0.116 2.122 -0.203 -1.252 ----- RESID 50 (D): -3.844 0.290 0.281 -1.483 2.265 -0.922 RESID 51 (V): 2.144 0.210 0.328 -2.202 -0.409 0.011 RESID 52 (D): 0.849 0.484 -0.969 -3.970 0.137 0.023 RESID 53 (A): 0.722 -0.142 -5.341 0.079 0.571 -0.224 RESID 54 (V): -2.670 -0.162 -0.717 -1.048 -0.274 0.186 RESID 55 (D): 0.713 -0.223 -3.247 -0.147 0.200 -0.449 RESID 56 (K): -0.423 -0.057 -4.749 -0.790 -0.915 0.244 RESID 57 (V): -0.238 0.002 -2.350 -1.099 -0.382 -0.258 RESID 58 (M): -1.236 -0.119 -1.211 -0.642 -0.192 0.057 RESID 59 (K): -1.345 0.001 -0.984 -0.715 0.648 -0.122 RESID 60 (E): -0.842 -0.016 -3.166 -0.498 -0.376 -0.018 RESID 61 (L): -1.600 0.206 ----- -2.188 1.192 0.685 RESID 62 (D): -1.940 -0.300 -0.833 -0.820 -0.195 -0.193 RESID 63 (E): 3.041 0.013 -1.312 -0.787 0.338 0.034 RESID 64 (N): -2.127 0.047 0.600 -0.887 -1.424 0.040 RESID 65 (G): 0.078 ----- 3.339 0.796 ----- -0.339 RESID 66 (D): -0.642 0.144 -1.873 -1.732 -1.211 -0.232 RESID 67 (G): 4.810 ----- 7.186 0.210 ----- 1.857 RESID 68 (E): -2.374 0.202 3.102 -0.787 2.816 -1.003 RESID 69 (V): 2.167 0.565 2.066 -0.392 0.259 1.329 RESID 70 (D): 3.535 0.056 1.188 -0.319 -2.551 0.730 RESID 71 (F): -5.242 -0.508 0.098 1.040 0.043 0.276 RESID 72 (Q): -1.114 -0.108 -3.020 -0.612 -0.217 -0.777 RESID 73 (E): 0.191 0.095 -4.111 -1.177 0.245 0.754 RESID 74 (Y): 0.286 -0.010 -0.688 -2.674 -1.510 -0.191 RESID 75 (V): 4.743 -0.410 -0.410 -0.204 -0.059 -0.111 RESID 76 (V): -0.673 -0.156 -3.575 0.360 -0.028 -0.284 RESID 77 (L): -0.134 0.026 -2.562 -1.218 -0.707 -1.076 RESID 78 (V): 0.565 -0.564 -3.216 1.986 -0.088 -0.337 RESID 79 (A): 1.780 -0.224 -4.142 0.226 -0.367 0.733 RESID 80 (A): -0.326 0.029 -7.600 0.481 -1.121 0.233 RESID 81 (L): -0.720 0.120 -4.528 -0.111 0.561 0.548 RESID 82 (T): 7.361 0.340 0.197 1.627 -0.440 0.345 RESID 83 (V): 0.159 0.043 -2.168 0.901 0.403 0.814 RESID 84 (A): -0.810 0.119 -5.594 0.156 -0.237 -0.325 RESID 85 (C): 0.366 0.223 ----- -7.837 11.544 0.280 RESID 86 (N): ----- -0.164 ----- -1.337 2.075 ----- RESID 87 (N): 1.589 -0.146 ----- -0.710 -0.549 -0.103 RESID 88 (F): -2.358 0.067 -0.130 -2.529 -0.225 -0.567 RESID 89 (F): -0.035 0.136 ----- -2.387 0.300 0.176 RESID 90 (W): -0.979 0.097 -2.001 -2.089 -0.837 0.276 RESID 91 (E): 3.998 0.025 ----- 1.645 0.700 -0.185 RESID 92 (N): ----- 1.495 1.183 -0.705 1.857 ----- DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 84 Average Difference: 0.118 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 96 Average Difference: -0.049 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 3.112 ppm Count: 78 Average Difference: 1.333 +/- 2.830 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 91 Average Difference: 0.596 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.814 ppm Count: 86 Average Difference: -0.051 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 84 Average Difference: -0.112 +/- 0.612 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 117.752 0.482 RESID 2 (S): HA 4.750 4.750 4.414 0.336 RESID 2 (S): C 178.105 178.105 175.573 2.532 RESID 2 (S): CA 57.133 57.133 57.556 -0.423 RESID 2 (S): CB 64.624 64.624 64.662 -0.037 RESID 2 (S): H 9.007 9.007 8.222 0.785 RESID 3 (E): N 123.466 123.466 120.742 2.724 RESID 3 (E): HA 4.139 4.139 4.078 0.061 RESID 3 (E): C 173.854 173.854 178.688 -4.834 RESID 3 (E): CA 60.110 60.110 59.115 0.995 RESID 3 (E): CB 28.900 28.900 29.511 -0.611 RESID 3 (E): H 9.436 9.436 8.793 0.643 RESID 4 (L): N 119.878 119.878 118.614 1.264 RESID 4 (L): HA 4.086 4.086 3.969 0.117 RESID 4 (L): CA 57.909 57.909 57.584 0.325 RESID 4 (L): CB 41.405 41.405 41.577 -0.172 RESID 4 (L): H 8.891 8.891 7.625 1.266 RESID 5 (E): HA 4.011 4.011 4.070 -0.059 RESID 5 (E): C 173.709 173.709 179.056 -5.347 RESID 5 (E): CA 59.596 59.596 59.513 0.083 RESID 5 (E): CB 29.055 29.055 29.133 -0.078 RESID 6 (T): N 116.614 116.614 116.641 -0.027 RESID 6 (T): HA 4.019 4.019 3.998 0.021 RESID 6 (T): C 176.965 176.965 176.213 0.752 RESID 6 (T): CA 66.175 66.175 66.677 -0.502 RESID 6 (T): CB 68.280 68.280 68.631 -0.351 RESID 6 (T): H 8.316 8.316 7.512 0.804 RESID 7 (A): N 126.118 126.118 124.555 1.563 RESID 7 (A): HA 4.136 4.136 4.112 0.024 RESID 7 (A): C 173.544 173.544 179.559 -6.015 RESID 7 (A): CA 54.838 54.838 55.054 -0.216 RESID 7 (A): CB 17.450 17.450 18.209 -0.759 RESID 7 (A): H 8.167 8.167 7.543 0.624 RESID 8 (M): N 117.610 117.610 117.049 0.561 RESID 8 (M): HA 4.174 4.174 4.056 0.118 RESID 8 (M): C 175.513 175.513 178.777 -3.264 RESID 8 (M): CA 61.988 61.988 59.468 2.520 RESID 8 (M): CB 26.277 26.277 32.576 -6.299 RESID 8 (M): H 8.286 8.286 7.577 0.709 RESID 9 (E): N 117.751 117.751 119.182 -1.431 RESID 9 (E): HA 3.920 3.920 4.057 -0.137 RESID 9 (E): C 174.479 174.479 179.028 -4.549 RESID 9 (E): CA 59.419 59.419 59.500 -0.081 RESID 9 (E): CB 29.014 29.014 29.618 -0.604 RESID 9 (E): H 8.055 8.055 8.062 -0.007 RESID 10 (T): N 117.936 117.936 114.978 2.958 RESID 10 (T): HA 4.083 4.083 4.076 0.007 RESID 10 (T): C 177.781 177.781 176.682 1.099 RESID 10 (T): CA 66.869 66.869 66.468 0.401 RESID 10 (T): CB 67.663 67.663 68.715 -1.052 RESID 10 (T): H 8.398 8.398 8.300 0.098 RESID 11 (L): N 119.632 119.632 122.135 -2.503 RESID 11 (L): HA 3.956 3.956 4.302 -0.346 RESID 11 (L): CA 58.868 58.868 59.176 -0.308 RESID 11 (L): CB 41.597 41.597 41.688 -0.091 RESID 11 (L): H 8.134 8.134 7.548 0.586 RESID 12 (I): N 119.532 119.532 119.787 -0.255 RESID 12 (I): HA 3.968 3.968 3.312 0.656 RESID 12 (I): C 175.378 175.378 178.060 -2.682 RESID 12 (I): CA 65.372 65.372 65.536 -0.164 RESID 12 (I): CB 38.932 38.932 37.319 1.613 RESID 12 (I): H 7.751 7.751 7.658 0.093 RESID 13 (N): N 121.617 121.617 118.724 2.893 RESID 13 (N): HA 4.527 4.527 4.479 0.048 RESID 13 (N): C 174.457 174.457 177.697 -3.240 RESID 13 (N): CA 56.060 56.060 56.315 -0.254 RESID 13 (N): CB 37.657 37.657 38.404 -0.747 RESID 13 (N): H 9.012 9.012 8.350 0.662 RESID 14 (V): N 120.538 120.538 117.328 3.210 RESID 14 (V): HA 3.815 3.815 3.763 0.052 RESID 14 (V): C 176.194 176.194 177.697 -1.503 RESID 14 (V): CA 66.080 66.080 66.327 -0.247 RESID 14 (V): CB 31.571 31.571 31.529 0.042 RESID 14 (V): H 8.951 8.951 8.256 0.695 RESID 15 (F): N 117.397 117.397 122.759 -5.362 RESID 15 (F): HA 3.469 3.469 4.148 -0.679 RESID 15 (F): C 176.028 176.028 177.189 -1.161 RESID 15 (F): CA 62.163 62.163 62.490 -0.327 RESID 15 (F): CB 38.935 38.935 39.066 -0.131 RESID 15 (F): H 6.953 6.953 8.541 -1.588 RESID 16 (H): N 115.032 115.032 120.402 -5.370 RESID 16 (H): HA 4.836 4.836 4.098 0.738 RESID 16 (H): C 176.028 176.028 177.194 -1.166 RESID 16 (H): CA 58.017 58.017 58.399 -0.382 RESID 16 (H): CB 28.281 28.281 29.495 -1.214 RESID 16 (H): H 7.736 7.736 8.733 -0.997 RESID 17 (A): N 123.252 123.252 121.235 2.017 RESID 17 (A): HA 4.048 4.048 3.572 0.476 RESID 17 (A): C 174.507 174.507 179.626 -5.119 RESID 17 (A): CA 53.695 53.695 54.773 -1.078 RESID 17 (A): CB 17.354 17.354 17.839 -0.485 RESID 17 (A): H 8.070 8.070 8.015 0.055 RESID 18 (H): N 113.812 113.812 116.913 -3.101 RESID 18 (H): HA 4.390 4.390 4.193 0.197 RESID 18 (H): C 177.747 177.747 178.609 -0.862 RESID 18 (H): CA 56.935 56.935 59.093 -2.158 RESID 18 (H): CB 32.140 32.140 29.656 2.484 RESID 18 (H): H 7.043 7.043 8.284 -1.241 RESID 19 (S): N 113.634 113.634 115.370 -1.736 RESID 19 (S): HA 3.673 3.673 4.333 -0.660 RESID 19 (S): C 176.511 176.511 176.875 -0.364 RESID 19 (S): CA 60.926 60.926 60.784 0.142 RESID 19 (S): CB 60.919 60.919 62.581 -1.662 RESID 19 (S): H 8.489 8.489 8.206 0.283 RESID 20 (G): N 111.572 111.572 108.503 3.069 RESID 20 (G): C 179.798 179.798 175.672 4.126 RESID 20 (G): CA 45.092 45.092 46.394 -1.302 RESID 20 (G): H 7.734 7.734 8.329 -0.595 RESID 21 (K): N 122.204 122.204 121.303 0.901 RESID 21 (K): HA 3.924 3.924 4.071 -0.147 RESID 21 (K): C 176.162 176.162 176.900 -0.738 RESID 21 (K): CA 59.096 59.096 58.760 0.336 RESID 21 (K): CB 31.900 31.900 32.719 -0.819 RESID 21 (K): H 7.196 7.196 7.608 -0.412 RESID 22 (E): N 115.840 115.840 117.928 -2.088 RESID 22 (E): HA 4.667 4.667 4.549 0.118 RESID 22 (E): C 176.511 176.511 175.975 0.536 RESID 22 (E): CA 53.781 53.781 54.663 -0.882 RESID 22 (E): CB 32.641 32.641 28.752 3.889 RESID 22 (E): H 9.363 9.363 7.697 1.666 RESID 23 (G): N 111.558 111.558 110.325 1.233 RESID 23 (G): CA 45.500 45.500 45.522 -0.021 RESID 23 (G): H 7.710 7.710 8.046 -0.336 RESID 24 (D): HA 4.408 4.408 4.411 -0.003 RESID 24 (D): C 173.495 173.495 177.116 -3.621 RESID 24 (D): CA 54.717 54.717 54.866 -0.149 RESID 24 (D): CB 42.060 42.060 39.558 2.502 RESID 25 (K): HA 4.287 4.287 3.948 0.339 RESID 25 (K): CA 57.529 57.529 59.222 -1.693 RESID 25 (K): CB 30.909 30.909 32.400 -1.491 RESID 26 (Y): N 119.467 119.467 115.232 4.235 RESID 26 (Y): HA 4.711 4.711 4.509 0.202 RESID 26 (Y): C 179.682 179.682 176.097 3.585 RESID 26 (Y): CA 55.824 55.824 59.691 -3.867 RESID 26 (Y): CB 37.671 37.671 38.421 -0.750 RESID 26 (Y): H 9.377 9.377 8.297 1.080 RESID 27 (K): N 114.770 114.770 118.210 -3.440 RESID 27 (K): HA 5.122 5.122 4.673 0.449 RESID 27 (K): C 178.721 178.721 174.880 3.841 RESID 27 (K): CA 54.727 54.727 54.710 0.017 RESID 27 (K): CB 38.489 38.489 35.514 2.975 RESID 27 (K): H 7.100 7.100 7.734 -0.634 RESID 28 (L): N 125.858 125.858 126.783 -0.925 RESID 28 (L): HA 5.183 5.183 5.177 0.006 RESID 28 (L): C 177.490 177.490 175.707 1.783 RESID 28 (L): CA 52.333 52.333 53.584 -1.250 RESID 28 (L): CB 42.586 42.586 44.703 -2.117 RESID 28 (L): H 9.750 9.750 8.416 1.334 RESID 29 (S): N 120.926 120.926 120.843 0.083 RESID 29 (S): HA 4.560 4.560 4.791 -0.231 RESID 29 (S): C 178.943 178.943 175.171 3.772 RESID 29 (S): CA 55.907 55.907 56.982 -1.075 RESID 29 (S): CB 65.035 65.035 65.430 -0.395 RESID 29 (S): H 9.907 9.907 8.577 1.330 RESID 30 (K): N 120.263 120.263 124.974 -4.711 RESID 30 (K): HA 3.851 3.851 3.863 -0.012 RESID 30 (K): C 175.519 175.519 178.289 -2.770 RESID 30 (K): CA 60.660 60.660 60.695 -0.035 RESID 30 (K): CB 31.738 31.738 32.147 -0.409 RESID 30 (K): H 8.838 8.838 8.945 -0.107 RESID 31 (K): N 118.292 118.292 117.423 0.869 RESID 31 (K): HA 3.922 3.922 4.009 -0.087 RESID 31 (K): C 174.664 174.664 178.998 -4.334 RESID 31 (K): CA 59.298 59.298 59.749 -0.451 RESID 31 (K): CB 32.665 32.665 31.984 0.681 RESID 31 (K): H 7.903 7.903 8.449 -0.546 RESID 32 (E): N 119.243 119.243 119.175 0.068 RESID 32 (E): HA 3.907 3.907 3.998 -0.091 RESID 32 (E): C 174.836 174.836 178.947 -4.111 RESID 32 (E): CA 58.316 58.316 59.193 -0.877 RESID 32 (E): CB 30.877 30.877 29.609 1.268 RESID 32 (E): H 7.499 7.499 7.413 0.086 RESID 33 (L): N 119.432 119.432 119.228 0.204 RESID 33 (L): HA 3.918 3.918 4.060 -0.142 RESID 33 (L): C 175.740 175.740 177.925 -2.185 RESID 33 (L): CA 57.269 57.269 57.130 0.139 RESID 33 (L): CB 40.981 40.981 40.929 0.052 RESID 33 (L): H 9.062 9.062 8.267 0.795 RESID 34 (K): N 119.090 119.090 120.669 -1.579 RESID 34 (K): HA 3.654 3.654 3.819 -0.165 RESID 34 (K): C 175.916 175.916 178.302 -2.386 RESID 34 (K): CA 60.284 60.284 60.248 0.036 RESID 34 (K): CB 31.400 31.400 32.075 -0.675 RESID 34 (K): H 8.236 8.236 8.572 -0.336 RESID 35 (E): N 117.482 117.482 119.155 -1.673 RESID 35 (E): HA 3.997 3.997 3.999 -0.002 RESID 35 (E): C 174.549 174.549 178.460 -3.911 RESID 35 (E): CA 59.229 59.229 59.512 -0.283 RESID 35 (E): CB 28.833 28.833 29.378 -0.545 RESID 35 (E): H 7.734 7.734 7.609 0.125 RESID 36 (L): N 124.601 124.601 119.331 5.270 RESID 36 (L): HA 2.688 2.688 3.825 -1.137 RESID 36 (L): C 174.780 174.780 179.010 -4.230 RESID 36 (L): CA 59.327 59.327 57.822 1.505 RESID 36 (L): CB 41.635 41.635 41.020 0.615 RESID 36 (L): H 8.308 8.308 7.163 1.145 RESID 37 (L): N 118.901 118.901 118.864 0.037 RESID 37 (L): HA 3.733 3.733 3.973 -0.240 RESID 37 (L): C 174.771 174.771 179.491 -4.720 RESID 37 (L): CA 57.913 57.913 57.938 -0.026 RESID 37 (L): CB 41.286 41.286 41.240 0.045 RESID 37 (L): H 8.663 8.663 8.223 0.440 RESID 38 (Q): N 114.582 114.582 118.216 -3.634 RESID 38 (Q): HA 3.957 3.957 4.003 -0.046 RESID 38 (Q): C 175.747 175.747 177.768 -2.021 RESID 38 (Q): CA 58.171 58.171 58.925 -0.754 RESID 38 (Q): CB 28.629 28.629 28.887 -0.258 RESID 38 (Q): H 8.507 8.507 8.139 0.368 RESID 39 (T): N 110.227 110.227 113.850 -3.623 RESID 39 (T): HA 4.252 4.252 3.849 0.403 RESID 39 (T): C 176.966 176.966 176.125 0.841 RESID 39 (T): CA 64.485 64.485 65.595 -1.110 RESID 39 (T): CB 69.254 69.254 68.886 0.368 RESID 39 (T): H 7.845 7.845 7.866 -0.021 RESID 40 (E): N 117.400 117.400 119.466 -2.066 RESID 40 (E): HA 4.150 4.150 4.149 0.001 RESID 40 (E): C 177.343 177.343 177.006 0.337 RESID 40 (E): CA 56.569 56.569 58.357 -1.788 RESID 40 (E): CB 29.581 29.581 30.181 -0.600 RESID 40 (E): H 8.460 8.460 7.970 0.490 RESID 41 (L): HA 5.027 5.027 4.609 0.418 RESID 41 (L): C 176.458 176.458 177.968 -1.510 RESID 41 (L): CA 52.435 52.435 53.998 -1.563 RESID 41 (L): CB 43.307 43.307 42.577 0.730 RESID 42 (S): N 116.528 116.528 120.503 -3.975 RESID 42 (S): HA 4.062 4.062 4.457 -0.395 RESID 42 (S): CA 61.213 61.213 61.114 0.099 RESID 42 (S): CB 62.378 62.378 62.891 -0.513 RESID 42 (S): H 8.246 8.246 9.044 -0.798 RESID 43 (G): N 111.367 111.367 108.642 2.725 RESID 43 (G): C 177.750 177.750 175.901 1.849 RESID 43 (G): CA 45.738 45.738 46.389 -0.651 RESID 43 (G): H 8.850 8.850 8.642 0.208 RESID 44 (F): N 122.213 122.213 121.786 0.427 RESID 44 (F): HA 4.363 4.363 4.114 0.249 RESID 44 (F): C 176.428 176.428 177.204 -0.776 RESID 44 (F): CA 59.513 59.513 59.384 0.129 RESID 44 (F): CB 39.332 39.332 37.992 1.340 RESID 44 (F): H 7.936 7.936 8.049 -0.113 RESID 45 (L): N 119.395 119.395 120.497 -1.102 RESID 45 (L): HA 4.031 4.031 3.411 0.620 RESID 45 (L): C 177.212 177.212 178.418 -1.206 RESID 45 (L): CA 57.368 57.368 56.921 0.447 RESID 45 (L): CB 40.041 40.041 40.853 -0.812 RESID 45 (L): H 8.133 8.133 6.695 1.438 RESID 46 (D): N 117.384 117.384 115.588 1.796 RESID 46 (D): HA 4.382 4.382 4.622 -0.240 RESID 46 (D): C 176.684 176.684 176.822 -0.138 RESID 46 (D): CA 55.312 55.312 54.198 1.114 RESID 46 (D): CB 40.540 40.540 40.554 -0.014 RESID 46 (D): H 8.139 8.139 8.109 0.030 RESID 47 (A): N 121.052 121.052 122.521 -1.469 RESID 47 (A): HA 4.164 4.164 4.405 -0.241 RESID 47 (A): CA 52.545 52.545 54.487 -1.942 RESID 47 (A): CB 18.349 18.349 18.597 -0.248 RESID 47 (A): H 7.637 7.637 7.640 -0.003 RESID 48 (Q): N 116.271 116.271 116.794 -0.523 RESID 48 (Q): HA 4.140 4.140 3.951 0.189 RESID 48 (Q): CA 54.979 54.979 58.397 -3.418 RESID 48 (Q): CB 28.071 28.071 28.330 -0.259 RESID 48 (Q): H 7.661 7.661 8.421 -0.760 RESID 49 (K): HA 4.129 4.129 4.059 0.070 RESID 49 (K): C 177.345 177.345 177.998 -0.653 RESID 49 (K): CA 56.247 56.247 58.913 -2.666 RESID 49 (K): CB 31.780 31.780 32.563 -0.783 RESID 50 (D): N 118.526 118.526 116.441 2.085 RESID 50 (D): HA 4.657 4.657 4.691 -0.034 RESID 50 (D): C 177.422 177.422 177.667 -0.245 RESID 50 (D): CA 53.834 53.834 53.114 0.720 RESID 50 (D): CB 41.689 41.689 40.445 1.244 RESID 50 (D): H 7.975 7.975 7.750 0.225 RESID 51 (V): N 120.868 120.868 121.836 -0.968 RESID 51 (V): HA 3.980 3.980 3.708 0.272 RESID 51 (V): C 177.212 177.212 176.859 0.353 RESID 51 (V): CA 63.349 63.349 65.888 -2.539 RESID 51 (V): CB 31.736 31.736 31.833 -0.097 RESID 51 (V): H 8.225 8.225 7.305 0.920 RESID 52 (D): N 121.054 121.054 120.008 1.046 RESID 52 (D): HA 4.778 4.778 4.328 0.450 RESID 52 (D): C 176.912 176.912 178.156 -1.244 RESID 52 (D): CA 53.389 53.389 57.276 -3.887 RESID 52 (D): CB 40.072 40.072 39.943 0.129 RESID 52 (D): H 8.403 8.403 8.593 -0.190 RESID 53 (A): N 123.449 123.449 122.122 1.327 RESID 53 (A): HA 3.937 3.937 4.111 -0.174 RESID 53 (A): C 174.124 174.124 179.388 -5.264 RESID 53 (A): CA 54.963 54.963 54.839 0.124 RESID 53 (A): CB 18.873 18.873 18.223 0.650 RESID 53 (A): H 7.757 7.757 8.013 -0.256 RESID 54 (V): N 116.105 116.105 114.455 1.650 RESID 54 (V): HA 3.458 3.458 3.617 -0.159 RESID 54 (V): C 176.953 176.953 177.239 -0.286 RESID 54 (V): CA 65.895 65.895 65.994 -0.099 RESID 54 (V): CB 30.580 30.580 31.437 -0.857 RESID 54 (V): H 8.281 8.281 7.920 0.361 RESID 55 (D): N 120.466 120.466 120.939 -0.473 RESID 55 (D): HA 4.165 4.165 4.367 -0.202 RESID 55 (D): C 174.997 174.997 178.619 -3.622 RESID 55 (D): CA 57.200 57.200 57.512 -0.312 RESID 55 (D): CB 40.520 40.520 40.202 0.318 RESID 55 (D): H 7.667 7.667 8.311 -0.644 RESID 56 (K): N 119.065 119.065 119.769 -0.704 RESID 56 (K): HA 3.979 3.979 4.148 -0.169 RESID 56 (K): C 174.602 174.602 178.807 -4.205 RESID 56 (K): CA 58.545 58.545 59.079 -0.534 RESID 56 (K): CB 31.600 31.600 32.271 -0.671 RESID 56 (K): H 7.628 7.628 7.388 0.240 RESID 57 (V): N 119.756 119.756 121.205 -1.449 RESID 57 (V): HA 3.727 3.727 3.673 0.054 RESID 57 (V): C 175.782 175.782 178.056 -2.274 RESID 57 (V): CA 65.599 65.599 66.381 -0.782 RESID 57 (V): CB 31.247 31.247 31.775 -0.528 RESID 57 (V): H 7.920 7.920 8.162 -0.242 RESID 58 (M): N 118.541 118.541 119.560 -1.019 RESID 58 (M): HA 3.936 3.936 4.129 -0.193 RESID 58 (M): C 176.330 176.330 177.233 -0.903 RESID 58 (M): CA 58.620 58.620 57.789 0.831 RESID 58 (M): CB 32.002 32.002 31.782 0.220 RESID 58 (M): H 8.426 8.426 8.462 -0.036 RESID 59 (K): N 116.084 116.084 119.391 -3.307 RESID 59 (K): HA 3.936 3.936 3.959 -0.023 RESID 59 (K): C 176.918 176.918 178.529 -1.611 RESID 59 (K): CA 58.674 58.674 59.569 -0.895 RESID 59 (K): CB 32.602 32.602 32.235 0.367 RESID 59 (K): H 7.623 7.623 7.480 0.143 RESID 60 (E): N 117.227 117.227 116.982 0.245 RESID 60 (E): HA 4.055 4.055 4.130 -0.075 RESID 60 (E): C 175.146 175.146 178.222 -3.076 RESID 60 (E): CA 58.031 58.031 58.471 -0.440 RESID 60 (E): CB 29.315 29.315 29.890 -0.575 RESID 60 (E): H 7.592 7.592 7.593 -0.001 RESID 61 (L): N 116.051 116.051 118.931 -2.880 RESID 61 (L): HA 4.363 4.363 4.158 0.205 RESID 61 (L): CA 54.859 54.859 56.591 -1.732 RESID 61 (L): CB 43.577 43.577 42.873 0.704 RESID 61 (L): H 8.045 8.045 7.535 0.510 RESID 62 (D): N 116.891 116.891 116.601 0.290 RESID 62 (D): HA 4.700 4.700 5.080 -0.380 RESID 62 (D): C 176.806 176.806 176.307 0.499 RESID 62 (D): CA 53.116 53.116 53.334 -0.218 RESID 62 (D): CB 38.651 38.651 40.618 -1.968 RESID 62 (D): H 8.008 8.008 7.973 0.035 RESID 63 (E): N 129.185 129.185 126.768 2.417 RESID 63 (E): HA 4.054 4.054 4.066 -0.012 RESID 63 (E): C 175.826 175.826 177.881 -2.055 RESID 63 (E): CA 58.318 58.318 58.593 -0.275 RESID 63 (E): CB 30.218 30.218 29.989 0.229 RESID 63 (E): H 8.347 8.347 8.307 0.040 RESID 64 (N): N 112.618 112.618 116.658 -4.040 RESID 64 (N): HA 4.748 4.748 4.534 0.214 RESID 64 (N): C 176.855 176.855 176.039 0.816 RESID 64 (N): CA 51.626 51.626 54.462 -2.836 RESID 64 (N): CB 36.873 36.873 38.880 -2.007 RESID 64 (N): H 7.978 7.978 7.957 0.021 RESID 65 (G): N 109.111 109.111 106.934 2.177 RESID 65 (G): C 178.426 178.426 174.592 3.834 RESID 65 (G): CA 47.039 47.039 45.599 1.440 RESID 65 (G): H 7.543 7.543 8.131 -0.588 RESID 66 (D): N 119.205 119.205 121.851 -2.646 RESID 66 (D): HA 4.541 4.541 4.448 0.093 RESID 66 (D): C 176.015 176.015 177.868 -1.853 RESID 66 (D): CA 52.839 52.839 54.273 -1.434 RESID 66 (D): CB 39.876 39.876 41.051 -1.175 RESID 66 (D): H 8.113 8.113 7.978 0.135 RESID 67 (G): N 113.254 113.254 108.688 4.566 RESID 67 (G): C 180.780 180.780 173.533 7.247 RESID 67 (G): CA 45.213 45.213 44.984 0.229 RESID 67 (G): H 10.267 10.267 9.250 1.017 RESID 68 (E): N 116.975 116.975 119.376 -2.401 RESID 68 (E): HA 4.810 4.810 4.702 0.108 RESID 68 (E): C 178.130 178.130 174.608 3.522 RESID 68 (E): CA 54.130 54.130 54.696 -0.566 RESID 68 (E): CB 35.752 35.752 33.298 2.454 RESID 68 (E): H 7.714 7.714 8.852 -1.138 RESID 69 (V): N 125.146 125.146 120.887 4.259 RESID 69 (V): HA 5.249 5.249 4.664 0.585 RESID 69 (V): C 177.413 177.413 174.859 2.554 RESID 69 (V): CA 60.702 60.702 60.453 0.249 RESID 69 (V): CB 33.487 33.487 32.990 0.497 RESID 69 (V): H 9.389 9.389 7.870 1.519 RESID 70 (D): N 129.202 129.202 125.483 3.719 RESID 70 (D): HA 5.169 5.169 5.026 0.143 RESID 70 (D): C 178.332 178.332 176.947 1.385 RESID 70 (D): CA 52.145 52.145 51.633 0.512 RESID 70 (D): CB 41.097 41.097 44.302 -3.205 RESID 70 (D): H 9.109 9.109 8.402 0.707 RESID 71 (F): N 118.298 118.298 124.496 -6.198 RESID 71 (F): HA 2.927 2.927 4.052 -1.125 RESID 71 (F): C 176.763 176.763 176.789 -0.026 RESID 71 (F): CA 63.051 63.051 61.750 1.301 RESID 71 (F): CB 38.989 38.989 38.838 0.151 RESID 71 (F): H 8.938 8.938 8.861 0.077 RESID 72 (Q): N 116.762 116.762 116.199 0.563 RESID 72 (Q): HA 3.694 3.694 3.759 -0.065 RESID 72 (Q): C 175.208 175.208 178.399 -3.191 RESID 72 (Q): CA 59.219 59.219 59.153 0.066 RESID 72 (Q): CB 27.806 27.806 28.262 -0.456 RESID 72 (Q): H 7.997 7.997 8.606 -0.609 RESID 73 (E): N 120.146 120.146 120.563 -0.417 RESID 73 (E): HA 4.096 4.096 4.001 0.095 RESID 73 (E): C 174.746 174.746 178.622 -3.876 RESID 73 (E): CA 58.104 58.104 59.392 -1.288 RESID 73 (E): CB 29.846 29.846 29.686 0.160 RESID 73 (E): H 8.289 8.289 7.840 0.449 RESID 74 (Y): N 121.506 121.506 121.420 0.086 RESID 74 (Y): HA 4.113 4.113 4.149 -0.036 RESID 74 (Y): C 176.925 176.925 177.590 -0.665 RESID 74 (Y): CA 59.101 59.101 60.920 -1.819 RESID 74 (Y): CB 37.372 37.372 38.544 -1.172 RESID 74 (Y): H 8.324 8.324 8.336 -0.012 RESID 75 (V): N 120.725 120.725 116.753 3.972 RESID 75 (V): HA 2.873 2.873 3.204 -0.331 RESID 75 (V): C 176.738 176.738 177.359 -0.621 RESID 75 (V): CA 65.880 65.880 65.335 0.545 RESID 75 (V): CB 31.000 31.000 30.116 0.884 RESID 75 (V): H 8.074 8.074 8.172 -0.098 RESID 76 (V): N 120.118 120.118 120.685 -0.567 RESID 76 (V): HA 3.420 3.420 3.604 -0.184 RESID 76 (V): C 174.620 174.620 177.971 -3.351 RESID 76 (V): CA 66.409 66.409 66.395 0.014 RESID 76 (V): CB 30.776 30.776 31.064 -0.288 RESID 76 (V): H 7.119 7.119 7.219 -0.100 RESID 77 (L): N 120.709 120.709 120.738 -0.029 RESID 77 (L): HA 4.030 4.030 4.054 -0.024 RESID 77 (L): C 175.943 175.943 178.545 -2.602 RESID 77 (L): CA 56.940 56.940 58.271 -1.331 RESID 77 (L): CB 41.108 41.108 41.819 -0.711 RESID 77 (L): H 6.865 6.865 8.018 -1.153 RESID 78 (V): N 116.930 116.930 116.191 0.739 RESID 78 (V): HA 3.140 3.140 3.759 -0.619 RESID 78 (V): C 174.150 174.150 177.324 -3.174 RESID 78 (V): CA 66.378 66.378 65.588 0.790 RESID 78 (V): CB 30.229 30.229 30.654 -0.425 RESID 78 (V): H 7.539 7.539 7.983 -0.444 RESID 79 (A): N 124.551 124.551 122.297 2.254 RESID 79 (A): HA 3.692 3.692 3.927 -0.235 RESID 79 (A): C 175.111 175.111 179.241 -4.130 RESID 79 (A): CA 55.492 55.492 55.169 0.323 RESID 79 (A): CB 17.463 17.463 17.803 -0.340 RESID 79 (A): H 8.918 8.918 8.130 0.788 RESID 80 (A): N 120.223 120.223 121.064 -0.841 RESID 80 (A): HA 4.065 4.065 4.142 -0.077 RESID 80 (A): C 171.473 171.473 179.350 -7.877 RESID 80 (A): CA 54.926 54.926 54.586 0.340 RESID 80 (A): CB 17.426 17.426 18.439 -1.014 RESID 80 (A): H 7.760 7.760 7.713 0.047 RESID 81 (L): N 119.090 119.090 119.997 -0.907 RESID 81 (L): HA 4.088 4.088 4.093 -0.005 RESID 81 (L): C 174.008 174.008 178.688 -4.680 RESID 81 (L): CA 57.657 57.657 57.861 -0.204 RESID 81 (L): CB 42.231 42.231 41.674 0.557 RESID 81 (L): H 8.542 8.542 8.107 0.435 RESID 82 (T): N 119.585 119.585 114.237 5.348 RESID 82 (T): HA 4.332 4.332 4.015 0.317 RESID 82 (T): C 176.758 176.758 176.836 -0.078 RESID 82 (T): CA 67.286 67.286 66.281 1.005 RESID 82 (T): CB 68.127 68.127 68.486 -0.359 RESID 82 (T): H 8.421 8.421 8.138 0.283 RESID 83 (V): N 121.934 121.934 120.981 0.953 RESID 83 (V): HA 3.715 3.715 3.772 -0.057 RESID 83 (V): C 175.556 175.556 178.057 -2.501 RESID 83 (V): CA 66.903 66.903 66.597 0.306 RESID 83 (V): CB 31.546 31.546 31.168 0.378 RESID 83 (V): H 8.077 8.077 7.482 0.595 RESID 84 (A): N 121.367 121.367 122.517 -1.150 RESID 84 (A): HA 4.201 4.201 4.062 0.139 RESID 84 (A): C 173.936 173.936 179.529 -5.593 RESID 84 (A): CA 55.280 55.280 55.292 -0.012 RESID 84 (A): CB 17.607 17.607 18.021 -0.414 RESID 84 (A): H 7.835 7.835 8.318 -0.483 RESID 85 (C): N 116.731 116.731 116.403 0.328 RESID 85 (C): HA 4.237 4.237 4.214 0.023 RESID 85 (C): CA 56.651 56.651 64.731 -8.079 RESID 85 (C): CB 38.970 38.970 27.465 11.505 RESID 85 (C): H 8.244 8.244 8.167 0.077 RESID 86 (N): HA 4.383 4.383 4.427 -0.044 RESID 86 (N): CA 54.979 54.979 55.964 -0.985 RESID 86 (N): CB 40.491 40.491 38.162 2.329 RESID 87 (N): N 120.372 120.372 119.507 0.865 RESID 87 (N): HA 4.397 4.397 4.691 -0.294 RESID 87 (N): CA 54.969 54.969 55.875 -0.906 RESID 87 (N): CB 37.388 37.388 38.137 -0.749 RESID 87 (N): H 7.539 7.539 7.734 -0.195 RESID 88 (F): N 118.684 118.684 118.986 -0.302 RESID 88 (F): HA 4.372 4.372 4.423 -0.051 RESID 88 (F): C 177.050 177.050 177.836 -0.786 RESID 88 (F): CA 59.373 59.373 61.605 -2.232 RESID 88 (F): CB 39.019 39.019 38.584 0.436 RESID 88 (F): H 7.862 7.862 8.331 -0.469 RESID 89 (F): N 118.515 118.515 121.068 -2.553 RESID 89 (F): HA 4.288 4.288 4.052 0.236 RESID 89 (F): CA 59.258 59.258 61.952 -2.694 RESID 89 (F): CB 39.232 39.232 38.962 0.270 RESID 89 (F): H 7.898 7.898 7.767 0.131 RESID 90 (W): N 118.964 118.964 118.269 0.695 RESID 90 (W): HA 4.485 4.485 4.330 0.155 RESID 90 (W): C 174.481 174.481 178.367 -3.886 RESID 90 (W): CA 57.371 57.371 59.826 -2.455 RESID 90 (W): CB 29.276 29.276 29.445 -0.169 RESID 90 (W): H 7.773 7.773 7.674 0.099 RESID 91 (E): N 120.150 120.150 117.306 2.844 RESID 91 (E): HA 4.057 4.057 4.130 -0.073 RESID 91 (E): CA 57.977 57.977 58.140 -0.163 RESID 91 (E): CB 30.094 30.094 30.135 -0.041 RESID 91 (E): H 7.812 7.812 7.648 0.164 RESID 92 (N): HA 4.668 4.668 4.266 0.402 RESID 92 (N): C 175.577 175.577 174.574 1.003 RESID 92 (N): CA 52.806 52.806 54.114 -1.308 RESID 92 (N): CB 38.795 38.795 36.754 2.041 N HA C CA CB H RESID 3 (E): 2.724 0.061 -4.834 0.995 -0.611 0.643 RESID 4 (L): 1.264 0.117 ----- 0.325 -0.172 1.266 RESID 5 (E): ----- -0.059 -5.347 0.083 -0.078 ----- RESID 6 (T): -0.027 0.021 0.752 -0.502 -0.351 0.804 RESID 7 (A): 1.563 0.024 -6.015 -0.216 -0.759 0.624 RESID 8 (M): 0.561 0.118 -3.264 2.520 -6.299 0.709 RESID 9 (E): -1.431 -0.137 -4.549 -0.081 -0.604 -0.007 RESID 10 (T): 2.958 0.007 1.099 0.401 -1.052 0.098 RESID 11 (L): -2.503 -0.346 ----- -0.308 -0.091 0.586 RESID 12 (I): -0.255 0.656 -2.682 -0.164 1.613 0.093 RESID 13 (N): 2.893 0.048 -3.240 -0.254 -0.747 0.662 RESID 14 (V): 3.210 0.052 -1.503 -0.247 0.042 0.695 RESID 15 (F): -5.362 -0.679 -1.161 -0.327 -0.131 -1.588 RESID 16 (H): -5.370 0.738 -1.166 -0.382 -1.214 -0.997 RESID 17 (A): 2.017 0.476 -5.119 -1.078 -0.485 0.055 RESID 18 (H): -3.101 0.197 -0.862 -2.158 2.484 -1.241 RESID 19 (S): -1.736 -0.660 -0.364 0.142 -1.662 0.283 RESID 20 (G): 3.069 ----- 4.126 -1.302 ----- -0.595 RESID 21 (K): 0.901 -0.147 -0.738 0.336 -0.819 -0.412 RESID 22 (E): -2.088 0.118 0.536 -0.882 3.889 1.666 RESID 23 (G): 1.233 ----- ----- -0.021 ----- -0.336 RESID 24 (D): ----- -0.003 -3.621 -0.149 2.502 ----- RESID 25 (K): ----- 0.339 ----- -1.693 -1.491 ----- RESID 26 (Y): 4.235 0.202 3.585 -3.867 -0.750 1.080 RESID 27 (K): -3.440 0.449 3.841 0.017 2.975 -0.634 RESID 28 (L): -0.925 0.006 1.783 -1.250 -2.117 1.334 RESID 29 (S): 0.083 -0.231 3.772 -1.075 -0.395 1.330 RESID 30 (K): -4.711 -0.012 -2.770 -0.035 -0.409 -0.107 RESID 31 (K): 0.869 -0.087 -4.334 -0.451 0.681 -0.546 RESID 32 (E): 0.068 -0.091 -4.111 -0.877 1.268 0.086 RESID 33 (L): 0.204 -0.142 -2.185 0.139 0.052 0.795 RESID 34 (K): -1.579 -0.165 -2.386 0.036 -0.675 -0.336 RESID 35 (E): -1.673 -0.002 -3.911 -0.283 -0.545 0.125 RESID 36 (L): 5.270 -1.137 -4.230 1.505 0.615 1.145 RESID 37 (L): 0.037 -0.240 -4.720 -0.026 0.045 0.440 RESID 38 (Q): -3.634 -0.046 -2.021 -0.754 -0.258 0.368 RESID 39 (T): -3.623 0.403 0.841 -1.110 0.368 -0.021 RESID 40 (E): -2.066 0.001 0.337 -1.788 -0.600 0.490 RESID 41 (L): ----- 0.418 -1.510 -1.563 0.730 ----- RESID 42 (S): -3.975 -0.395 ----- 0.099 -0.513 -0.798 RESID 43 (G): 2.725 ----- 1.849 -0.651 ----- 0.208 RESID 44 (F): 0.427 0.249 -0.776 0.129 1.340 -0.113 RESID 45 (L): -1.102 0.620 -1.206 0.447 -0.812 1.438 RESID 46 (D): 1.796 -0.240 -0.138 1.114 -0.014 0.030 RESID 47 (A): -1.469 -0.241 ----- -1.942 -0.248 -0.003 RESID 48 (Q): -0.523 0.189 ----- -3.418 -0.259 -0.760 RESID 49 (K): ----- 0.070 -0.653 -2.666 -0.783 ----- RESID 50 (D): 2.085 -0.034 -0.245 0.720 1.244 0.225 RESID 51 (V): -0.968 0.272 0.353 -2.539 -0.097 0.920 RESID 52 (D): 1.046 0.450 -1.244 -3.887 0.129 -0.190 RESID 53 (A): 1.327 -0.174 -5.264 0.124 0.650 -0.256 RESID 54 (V): 1.650 -0.159 -0.286 -0.099 -0.857 0.361 RESID 55 (D): -0.473 -0.202 -3.622 -0.312 0.318 -0.644 RESID 56 (K): -0.704 -0.169 -4.205 -0.534 -0.671 0.240 RESID 57 (V): -1.449 0.054 -2.274 -0.782 -0.528 -0.242 RESID 58 (M): -1.019 -0.193 -0.903 0.831 0.220 -0.036 RESID 59 (K): -3.307 -0.023 -1.611 -0.895 0.367 0.143 RESID 60 (E): 0.245 -0.075 -3.076 -0.440 -0.575 -0.001 RESID 61 (L): -2.880 0.205 ----- -1.732 0.704 0.510 RESID 62 (D): 0.290 -0.380 0.499 -0.218 -1.968 0.035 RESID 63 (E): 2.417 -0.012 -2.055 -0.275 0.229 0.040 RESID 64 (N): -4.040 0.214 0.816 -2.836 -2.007 0.021 RESID 65 (G): 2.177 ----- 3.834 1.440 ----- -0.588 RESID 66 (D): -2.646 0.093 -1.853 -1.434 -1.175 0.135 RESID 67 (G): 4.566 ----- 7.247 0.229 ----- 1.017 RESID 68 (E): -2.401 0.108 3.522 -0.566 2.454 -1.138 RESID 69 (V): 4.259 0.585 2.554 0.249 0.497 1.519 RESID 70 (D): 3.719 0.143 1.385 0.512 -3.205 0.707 RESID 71 (F): -6.198 -1.125 -0.026 1.301 0.151 0.077 RESID 72 (Q): 0.563 -0.065 -3.191 0.066 -0.456 -0.609 RESID 73 (E): -0.417 0.095 -3.876 -1.288 0.160 0.449 RESID 74 (Y): 0.086 -0.036 -0.665 -1.819 -1.172 -0.012 RESID 75 (V): 3.972 -0.331 -0.621 0.545 0.884 -0.098 RESID 76 (V): -0.567 -0.184 -3.351 0.014 -0.288 -0.100 RESID 77 (L): -0.029 -0.024 -2.602 -1.331 -0.711 -1.153 RESID 78 (V): 0.739 -0.619 -3.174 0.790 -0.425 -0.444 RESID 79 (A): 2.254 -0.235 -4.130 0.323 -0.340 0.788 RESID 80 (A): -0.841 -0.077 -7.877 0.340 -1.014 0.047 RESID 81 (L): -0.907 -0.005 -4.680 -0.204 0.557 0.435 RESID 82 (T): 5.348 0.317 -0.078 1.005 -0.359 0.283 RESID 83 (V): 0.953 -0.057 -2.501 0.306 0.378 0.595 RESID 84 (A): -1.150 0.139 -5.593 -0.012 -0.414 -0.483 RESID 85 (C): 0.328 0.023 ----- -8.079 11.505 0.077 RESID 86 (N): ----- -0.044 ----- -0.985 2.329 ----- RESID 87 (N): 0.865 -0.294 ----- -0.906 -0.749 -0.195 RESID 88 (F): -0.302 -0.051 -0.786 -2.232 0.436 -0.469 RESID 89 (F): -2.553 0.236 ----- -2.694 0.270 0.131 RESID 90 (W): 0.695 0.155 -3.886 -2.455 -0.169 0.099 RESID 91 (E): 2.844 -0.073 ----- -0.163 -0.041 0.164 RESID 92 (N): ----- 0.402 1.003 -1.308 2.041 ----- DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 84 Average Difference: 0.029 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 96 Average Difference: -0.019 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 3.122 ppm Count: 78 Average Difference: 1.370 +/- 2.824 ppm DATA CS_STAT_INFO CA RMS: 1.524 ppm Count: 91 Average Difference: 0.603 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.807 ppm Count: 86 Average Difference: -0.022 +/- 1.817 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 84 Average Difference: -0.139 +/- 0.651 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.234 118.234 118.212 0.022 RESID 2 (S): HA 4.750 4.750 4.432 0.318 RESID 2 (S): C 178.105 178.105 175.705 2.400 RESID 2 (S): CA 57.133 57.133 57.602 -0.469 RESID 2 (S): CB 64.624 64.624 64.629 -0.005 RESID 2 (S): H 9.007 9.007 8.229 0.778 RESID 3 (E): N 123.466 123.466 121.013 2.453 RESID 3 (E): HA 4.139 4.139 4.044 0.095 RESID 3 (E): C 173.854 173.854 179.087 -5.233 RESID 3 (E): CA 60.110 60.110 58.804 1.306 RESID 3 (E): CB 28.900 28.900 29.550 -0.650 RESID 3 (E): H 9.436 9.436 8.807 0.629 RESID 4 (L): N 119.878 119.878 120.694 -0.816 RESID 4 (L): HA 4.086 4.086 3.992 0.094 RESID 4 (L): CA 57.909 57.909 57.313 0.596 RESID 4 (L): CB 41.405 41.405 41.762 -0.357 RESID 4 (L): H 8.891 8.891 7.915 0.976 RESID 5 (E): HA 4.011 4.011 3.991 0.020 RESID 5 (E): C 173.709 173.709 178.368 -4.659 RESID 5 (E): CA 59.596 59.596 59.308 0.288 RESID 5 (E): CB 29.055 29.055 29.424 -0.369 RESID 6 (T): N 116.614 116.614 116.112 0.502 RESID 6 (T): HA 4.019 4.019 4.024 -0.005 RESID 6 (T): C 176.965 176.965 175.991 0.974 RESID 6 (T): CA 66.175 66.175 66.068 0.107 RESID 6 (T): CB 68.280 68.280 68.527 -0.247 RESID 6 (T): H 8.316 8.316 7.582 0.734 RESID 7 (A): N 126.118 126.118 124.603 1.515 RESID 7 (A): HA 4.136 4.136 4.136 0.000 RESID 7 (A): C 173.544 173.544 179.575 -6.031 RESID 7 (A): CA 54.838 54.838 55.110 -0.272 RESID 7 (A): CB 17.450 17.450 18.373 -0.923 RESID 7 (A): H 8.167 8.167 7.555 0.612 RESID 8 (M): N 117.610 117.610 117.636 -0.026 RESID 8 (M): HA 4.174 4.174 4.092 0.082 RESID 8 (M): C 175.513 175.513 178.946 -3.433 RESID 8 (M): CA 61.988 61.988 59.260 2.728 RESID 8 (M): CB 26.277 26.277 32.344 -6.067 RESID 8 (M): H 8.286 8.286 7.514 0.772 RESID 9 (E): N 117.751 117.751 118.812 -1.061 RESID 9 (E): HA 3.920 3.920 4.042 -0.122 RESID 9 (E): C 174.479 174.479 179.416 -4.937 RESID 9 (E): CA 59.419 59.419 59.486 -0.067 RESID 9 (E): CB 29.014 29.014 29.657 -0.642 RESID 9 (E): H 8.055 8.055 7.769 0.286 RESID 10 (T): N 117.936 117.936 114.464 3.472 RESID 10 (T): HA 4.083 4.083 4.104 -0.021 RESID 10 (T): C 177.781 177.781 176.747 1.034 RESID 10 (T): CA 66.869 66.869 66.339 0.530 RESID 10 (T): CB 67.663 67.663 68.946 -1.283 RESID 10 (T): H 8.398 8.398 8.445 -0.047 RESID 11 (L): N 119.632 119.632 120.930 -1.298 RESID 11 (L): HA 3.956 3.956 4.426 -0.470 RESID 11 (L): CA 58.868 58.868 58.058 0.810 RESID 11 (L): CB 41.597 41.597 41.673 -0.076 RESID 11 (L): H 8.134 8.134 7.629 0.505 RESID 12 (I): N 119.532 119.532 121.263 -1.731 RESID 12 (I): HA 3.968 3.968 3.598 0.370 RESID 12 (I): C 175.378 175.378 178.098 -2.720 RESID 12 (I): CA 65.372 65.372 65.633 -0.261 RESID 12 (I): CB 38.932 38.932 37.320 1.612 RESID 12 (I): H 7.751 7.751 7.845 -0.094 RESID 13 (N): N 121.617 121.617 118.518 3.099 RESID 13 (N): HA 4.527 4.527 4.450 0.077 RESID 13 (N): C 174.457 174.457 177.713 -3.256 RESID 13 (N): CA 56.060 56.060 56.249 -0.189 RESID 13 (N): CB 37.657 37.657 38.141 -0.484 RESID 13 (N): H 9.012 9.012 8.148 0.864 RESID 14 (V): N 120.538 120.538 120.271 0.267 RESID 14 (V): HA 3.815 3.815 3.559 0.256 RESID 14 (V): C 176.194 176.194 177.590 -1.396 RESID 14 (V): CA 66.080 66.080 67.039 -0.959 RESID 14 (V): CB 31.571 31.571 31.876 -0.305 RESID 14 (V): H 8.951 8.951 8.070 0.881 RESID 15 (F): N 117.397 117.397 120.924 -3.527 RESID 15 (F): HA 3.469 3.469 4.147 -0.678 RESID 15 (F): C 176.028 176.028 177.204 -1.176 RESID 15 (F): CA 62.163 62.163 61.907 0.256 RESID 15 (F): CB 38.935 38.935 39.429 -0.494 RESID 15 (F): H 6.953 6.953 8.566 -1.613 RESID 16 (H): N 115.032 115.032 120.298 -5.266 RESID 16 (H): HA 4.836 4.836 4.046 0.790 RESID 16 (H): C 176.028 176.028 177.278 -1.250 RESID 16 (H): CA 58.017 58.017 59.998 -1.980 RESID 16 (H): CB 28.281 28.281 30.053 -1.772 RESID 16 (H): H 7.736 7.736 8.556 -0.820 RESID 17 (A): N 123.252 123.252 121.354 1.898 RESID 17 (A): HA 4.048 4.048 4.035 0.013 RESID 17 (A): C 174.507 174.507 179.629 -5.122 RESID 17 (A): CA 53.695 53.695 55.066 -1.371 RESID 17 (A): CB 17.354 17.354 18.041 -0.687 RESID 17 (A): H 8.070 8.070 8.358 -0.288 RESID 18 (H): N 113.812 113.812 117.005 -3.193 RESID 18 (H): HA 4.390 4.390 4.162 0.228 RESID 18 (H): C 177.747 177.747 178.506 -0.759 RESID 18 (H): CA 56.935 56.935 59.199 -2.264 RESID 18 (H): CB 32.140 32.140 29.689 2.451 RESID 18 (H): H 7.043 7.043 8.236 -1.193 RESID 19 (S): N 113.634 113.634 115.133 -1.499 RESID 19 (S): HA 3.673 3.673 4.284 -0.611 RESID 19 (S): C 176.511 176.511 176.950 -0.439 RESID 19 (S): CA 60.926 60.926 60.675 0.251 RESID 19 (S): CB 60.919 60.919 62.166 -1.247 RESID 19 (S): H 8.489 8.489 8.188 0.301 RESID 20 (G): N 111.572 111.572 108.875 2.697 RESID 20 (G): C 179.798 179.798 175.804 3.994 RESID 20 (G): CA 45.092 45.092 46.481 -1.389 RESID 20 (G): H 7.734 7.734 8.083 -0.349 RESID 21 (K): N 122.204 122.204 120.967 1.237 RESID 21 (K): HA 3.924 3.924 4.034 -0.110 RESID 21 (K): C 176.162 176.162 177.507 -1.345 RESID 21 (K): CA 59.096 59.096 58.696 0.400 RESID 21 (K): CB 31.900 31.900 32.581 -0.681 RESID 21 (K): H 7.196 7.196 7.751 -0.555 RESID 22 (E): N 115.840 115.840 118.541 -2.701 RESID 22 (E): HA 4.667 4.667 4.502 0.165 RESID 22 (E): C 176.511 176.511 176.395 0.116 RESID 22 (E): CA 53.781 53.781 55.195 -1.414 RESID 22 (E): CB 32.641 32.641 29.325 3.316 RESID 22 (E): H 9.363 9.363 7.612 1.751 RESID 23 (G): N 111.558 111.558 110.672 0.886 RESID 23 (G): CA 45.500 45.500 45.541 -0.041 RESID 23 (G): H 7.710 7.710 8.124 -0.414 RESID 24 (D): HA 4.408 4.408 4.350 0.058 RESID 24 (D): C 173.495 173.495 177.007 -3.512 RESID 24 (D): CA 54.717 54.717 55.374 -0.657 RESID 24 (D): CB 42.060 42.060 39.635 2.425 RESID 25 (K): HA 4.287 4.287 3.843 0.444 RESID 25 (K): CA 57.529 57.529 58.799 -1.270 RESID 25 (K): CB 30.909 30.909 32.018 -1.109 RESID 26 (Y): N 119.467 119.467 115.433 4.034 RESID 26 (Y): HA 4.711 4.711 4.508 0.203 RESID 26 (Y): C 179.682 179.682 176.042 3.640 RESID 26 (Y): CA 55.824 55.824 59.780 -3.956 RESID 26 (Y): CB 37.671 37.671 38.401 -0.730 RESID 26 (Y): H 9.377 9.377 8.256 1.121 RESID 27 (K): N 114.770 114.770 118.385 -3.615 RESID 27 (K): HA 5.122 5.122 4.649 0.473 RESID 27 (K): C 178.721 178.721 174.399 4.322 RESID 27 (K): CA 54.727 54.727 54.797 -0.070 RESID 27 (K): CB 38.489 38.489 35.506 2.983 RESID 27 (K): H 7.100 7.100 7.789 -0.689 RESID 28 (L): N 125.858 125.858 125.096 0.762 RESID 28 (L): HA 5.183 5.183 5.112 0.071 RESID 28 (L): C 177.490 177.490 175.482 2.008 RESID 28 (L): CA 52.333 52.333 53.519 -1.186 RESID 28 (L): CB 42.586 42.586 44.974 -2.388 RESID 28 (L): H 9.750 9.750 8.270 1.480 RESID 29 (S): N 120.926 120.926 119.979 0.947 RESID 29 (S): HA 4.560 4.560 4.763 -0.203 RESID 29 (S): C 178.943 178.943 175.507 3.436 RESID 29 (S): CA 55.907 55.907 55.836 0.071 RESID 29 (S): CB 65.035 65.035 65.540 -0.505 RESID 29 (S): H 9.907 9.907 8.370 1.537 RESID 30 (K): N 120.263 120.263 127.006 -6.743 RESID 30 (K): HA 3.851 3.851 3.955 -0.104 RESID 30 (K): C 175.519 175.519 178.477 -2.958 RESID 30 (K): CA 60.660 60.660 60.330 0.330 RESID 30 (K): CB 31.738 31.738 32.369 -0.631 RESID 30 (K): H 8.838 8.838 8.939 -0.101 RESID 31 (K): N 118.292 118.292 117.828 0.464 RESID 31 (K): HA 3.922 3.922 3.988 -0.066 RESID 31 (K): C 174.664 174.664 179.039 -4.375 RESID 31 (K): CA 59.298 59.298 59.575 -0.277 RESID 31 (K): CB 32.665 32.665 32.191 0.474 RESID 31 (K): H 7.903 7.903 7.746 0.157 RESID 32 (E): N 119.243 119.243 118.919 0.324 RESID 32 (E): HA 3.907 3.907 4.001 -0.094 RESID 32 (E): C 174.836 174.836 178.907 -4.071 RESID 32 (E): CA 58.316 58.316 59.139 -0.823 RESID 32 (E): CB 30.877 30.877 29.535 1.342 RESID 32 (E): H 7.499 7.499 7.480 0.019 RESID 33 (L): N 119.432 119.432 119.395 0.037 RESID 33 (L): HA 3.918 3.918 4.123 -0.205 RESID 33 (L): C 175.740 175.740 177.908 -2.168 RESID 33 (L): CA 57.269 57.269 57.133 0.136 RESID 33 (L): CB 40.981 40.981 41.053 -0.072 RESID 33 (L): H 9.062 9.062 8.271 0.791 RESID 34 (K): N 119.090 119.090 120.716 -1.626 RESID 34 (K): HA 3.654 3.654 3.831 -0.177 RESID 34 (K): C 175.916 175.916 178.366 -2.450 RESID 34 (K): CA 60.284 60.284 60.299 -0.015 RESID 34 (K): CB 31.400 31.400 32.173 -0.773 RESID 34 (K): H 8.236 8.236 8.567 -0.331 RESID 35 (E): N 117.482 117.482 118.876 -1.394 RESID 35 (E): HA 3.997 3.997 3.958 0.039 RESID 35 (E): C 174.549 174.549 178.743 -4.194 RESID 35 (E): CA 59.229 59.229 59.368 -0.139 RESID 35 (E): CB 28.833 28.833 29.218 -0.385 RESID 35 (E): H 7.734 7.734 7.604 0.130 RESID 36 (L): N 124.601 124.601 119.517 5.084 RESID 36 (L): HA 2.688 2.688 3.904 -1.216 RESID 36 (L): C 174.780 174.780 179.027 -4.247 RESID 36 (L): CA 59.327 59.327 57.898 1.429 RESID 36 (L): CB 41.635 41.635 41.033 0.602 RESID 36 (L): H 8.308 8.308 7.201 1.107 RESID 37 (L): N 118.901 118.901 119.082 -0.181 RESID 37 (L): HA 3.733 3.733 3.869 -0.136 RESID 37 (L): C 174.771 174.771 179.206 -4.435 RESID 37 (L): CA 57.913 57.913 58.137 -0.224 RESID 37 (L): CB 41.286 41.286 41.294 -0.008 RESID 37 (L): H 8.663 8.663 8.272 0.391 RESID 38 (Q): N 114.582 114.582 118.224 -3.642 RESID 38 (Q): HA 3.957 3.957 3.986 -0.029 RESID 38 (Q): C 175.747 175.747 177.661 -1.914 RESID 38 (Q): CA 58.171 58.171 58.826 -0.655 RESID 38 (Q): CB 28.629 28.629 28.865 -0.236 RESID 38 (Q): H 8.507 8.507 8.177 0.330 RESID 39 (T): N 110.227 110.227 113.706 -3.479 RESID 39 (T): HA 4.252 4.252 3.853 0.399 RESID 39 (T): C 176.966 176.966 176.060 0.906 RESID 39 (T): CA 64.485 64.485 65.489 -1.004 RESID 39 (T): CB 69.254 69.254 68.875 0.379 RESID 39 (T): H 7.845 7.845 8.001 -0.156 RESID 40 (E): N 117.400 117.400 119.045 -1.645 RESID 40 (E): HA 4.150 4.150 4.203 -0.053 RESID 40 (E): C 177.343 177.343 177.122 0.221 RESID 40 (E): CA 56.569 56.569 57.835 -1.266 RESID 40 (E): CB 29.581 29.581 30.211 -0.630 RESID 40 (E): H 8.460 8.460 8.143 0.317 RESID 41 (L): HA 5.027 5.027 4.655 0.372 RESID 41 (L): C 176.458 176.458 178.309 -1.851 RESID 41 (L): CA 52.435 52.435 53.852 -1.417 RESID 41 (L): CB 43.307 43.307 42.398 0.909 RESID 42 (S): N 116.528 116.528 120.203 -3.675 RESID 42 (S): HA 4.062 4.062 4.342 -0.280 RESID 42 (S): CA 61.213 61.213 61.383 -0.170 RESID 42 (S): CB 62.378 62.378 62.880 -0.502 RESID 42 (S): H 8.246 8.246 9.024 -0.778 RESID 43 (G): N 111.367 111.367 109.295 2.072 RESID 43 (G): C 177.750 177.750 175.661 2.089 RESID 43 (G): CA 45.738 45.738 46.251 -0.513 RESID 43 (G): H 8.850 8.850 8.417 0.433 RESID 44 (F): N 122.213 122.213 121.262 0.951 RESID 44 (F): HA 4.363 4.363 4.103 0.260 RESID 44 (F): C 176.428 176.428 177.069 -0.641 RESID 44 (F): CA 59.513 59.513 59.677 -0.164 RESID 44 (F): CB 39.332 39.332 38.337 0.995 RESID 44 (F): H 7.936 7.936 7.971 -0.035 RESID 45 (L): N 119.395 119.395 120.491 -1.096 RESID 45 (L): HA 4.031 4.031 3.442 0.589 RESID 45 (L): C 177.212 177.212 179.214 -2.002 RESID 45 (L): CA 57.368 57.368 57.370 -0.002 RESID 45 (L): CB 40.041 40.041 39.663 0.378 RESID 45 (L): H 8.133 8.133 6.786 1.347 RESID 46 (D): N 117.384 117.384 119.438 -2.054 RESID 46 (D): HA 4.382 4.382 4.360 0.022 RESID 46 (D): C 176.684 176.684 178.525 -1.841 RESID 46 (D): CA 55.312 55.312 57.123 -1.811 RESID 46 (D): CB 40.540 40.540 40.013 0.527 RESID 46 (D): H 8.139 8.139 8.455 -0.316 RESID 47 (A): N 121.052 121.052 121.743 -0.691 RESID 47 (A): HA 4.164 4.164 4.084 0.080 RESID 47 (A): CA 52.545 52.545 54.584 -2.039 RESID 47 (A): CB 18.349 18.349 18.418 -0.069 RESID 47 (A): H 7.637 7.637 7.800 -0.163 RESID 48 (Q): N 116.271 116.271 117.938 -1.667 RESID 48 (Q): HA 4.140 4.140 4.022 0.117 RESID 48 (Q): CA 54.979 54.979 58.325 -3.346 RESID 48 (Q): CB 28.071 28.071 27.947 0.124 RESID 48 (Q): H 7.661 7.661 7.816 -0.155 RESID 49 (K): HA 4.129 4.129 4.080 0.049 RESID 49 (K): C 177.345 177.345 177.155 0.190 RESID 49 (K): CA 56.247 56.247 58.125 -1.878 RESID 49 (K): CB 31.780 31.780 32.736 -0.956 RESID 50 (D): N 118.526 118.526 117.701 0.825 RESID 50 (D): HA 4.657 4.657 4.772 -0.115 RESID 50 (D): C 177.422 177.422 176.634 0.788 RESID 50 (D): CA 53.834 53.834 53.751 0.083 RESID 50 (D): CB 41.689 41.689 41.337 0.352 RESID 50 (D): H 7.975 7.975 7.731 0.244 RESID 51 (V): N 120.868 120.868 120.674 0.194 RESID 51 (V): HA 3.980 3.980 3.908 0.072 RESID 51 (V): C 177.212 177.212 176.620 0.592 RESID 51 (V): CA 63.349 63.349 64.849 -1.500 RESID 51 (V): CB 31.736 31.736 31.806 -0.070 RESID 51 (V): H 8.225 8.225 8.500 -0.275 RESID 52 (D): N 121.054 121.054 121.848 -0.794 RESID 52 (D): HA 4.778 4.778 4.304 0.474 RESID 52 (D): C 176.912 176.912 177.987 -1.075 RESID 52 (D): CA 53.389 53.389 57.438 -4.049 RESID 52 (D): CB 40.072 40.072 39.551 0.520 RESID 52 (D): H 8.403 8.403 8.343 0.060 RESID 53 (A): N 123.449 123.449 122.404 1.045 RESID 53 (A): HA 3.937 3.937 4.099 -0.162 RESID 53 (A): C 174.124 174.124 179.492 -5.368 RESID 53 (A): CA 54.963 54.963 54.927 0.036 RESID 53 (A): CB 18.873 18.873 18.231 0.642 RESID 53 (A): H 7.757 7.757 8.046 -0.289 RESID 54 (V): N 116.105 116.105 114.655 1.450 RESID 54 (V): HA 3.458 3.458 3.635 -0.177 RESID 54 (V): C 176.953 176.953 177.072 -0.119 RESID 54 (V): CA 65.895 65.895 65.922 -0.027 RESID 54 (V): CB 30.580 30.580 31.220 -0.640 RESID 54 (V): H 8.281 8.281 7.986 0.295 RESID 55 (D): N 120.466 120.466 120.615 -0.149 RESID 55 (D): HA 4.165 4.165 4.400 -0.235 RESID 55 (D): C 174.997 174.997 178.210 -3.213 RESID 55 (D): CA 57.200 57.200 57.262 -0.062 RESID 55 (D): CB 40.520 40.520 40.408 0.112 RESID 55 (D): H 7.667 7.667 8.152 -0.485 RESID 56 (K): N 119.065 119.065 119.482 -0.417 RESID 56 (K): HA 3.979 3.979 4.022 -0.043 RESID 56 (K): C 174.602 174.602 179.361 -4.759 RESID 56 (K): CA 58.545 58.545 59.428 -0.883 RESID 56 (K): CB 31.600 31.600 32.519 -0.919 RESID 56 (K): H 7.628 7.628 7.363 0.265 RESID 57 (V): N 119.756 119.756 120.320 -0.564 RESID 57 (V): HA 3.727 3.727 3.760 -0.033 RESID 57 (V): C 175.782 175.782 178.199 -2.417 RESID 57 (V): CA 65.599 65.599 66.405 -0.806 RESID 57 (V): CB 31.247 31.247 31.829 -0.582 RESID 57 (V): H 7.920 7.920 8.142 -0.222 RESID 58 (M): N 118.541 118.541 119.195 -0.654 RESID 58 (M): HA 3.936 3.936 4.028 -0.092 RESID 58 (M): C 176.330 176.330 177.680 -1.350 RESID 58 (M): CA 58.620 58.620 59.189 -0.569 RESID 58 (M): CB 32.002 32.002 32.288 -0.286 RESID 58 (M): H 8.426 8.426 8.407 0.019 RESID 59 (K): N 116.084 116.084 118.624 -2.540 RESID 59 (K): HA 3.936 3.936 3.937 -0.001 RESID 59 (K): C 176.918 176.918 177.858 -0.940 RESID 59 (K): CA 58.674 58.674 59.580 -0.906 RESID 59 (K): CB 32.602 32.602 32.182 0.420 RESID 59 (K): H 7.623 7.623 7.803 -0.180 RESID 60 (E): N 117.227 117.227 117.448 -0.221 RESID 60 (E): HA 4.055 4.055 4.110 -0.055 RESID 60 (E): C 175.146 175.146 178.291 -3.145 RESID 60 (E): CA 58.031 58.031 58.569 -0.538 RESID 60 (E): CB 29.315 29.315 29.623 -0.308 RESID 60 (E): H 7.592 7.592 7.534 0.058 RESID 61 (L): N 116.051 116.051 117.491 -1.440 RESID 61 (L): HA 4.363 4.363 4.151 0.212 RESID 61 (L): CA 54.859 54.859 56.990 -2.131 RESID 61 (L): CB 43.577 43.577 42.357 1.220 RESID 61 (L): H 8.045 8.045 7.400 0.645 RESID 62 (D): N 116.891 116.891 117.472 -0.581 RESID 62 (D): HA 4.700 4.700 4.872 -0.172 RESID 62 (D): C 176.806 176.806 176.349 0.457 RESID 62 (D): CA 53.116 53.116 53.524 -0.408 RESID 62 (D): CB 38.651 38.651 40.104 -1.453 RESID 62 (D): H 8.008 8.008 7.945 0.063 RESID 63 (E): N 129.185 129.185 125.591 3.594 RESID 63 (E): HA 4.054 4.054 4.052 0.002 RESID 63 (E): C 175.826 175.826 177.854 -2.028 RESID 63 (E): CA 58.318 58.318 58.547 -0.229 RESID 63 (E): CB 30.218 30.218 29.938 0.280 RESID 63 (E): H 8.347 8.347 8.178 0.169 RESID 64 (N): N 112.618 112.618 116.230 -3.612 RESID 64 (N): HA 4.748 4.748 4.523 0.225 RESID 64 (N): C 176.855 176.855 176.099 0.756 RESID 64 (N): CA 51.626 51.626 54.415 -2.789 RESID 64 (N): CB 36.873 36.873 38.901 -2.029 RESID 64 (N): H 7.978 7.978 7.915 0.063 RESID 65 (G): N 109.111 109.111 106.891 2.220 RESID 65 (G): C 178.426 178.426 174.701 3.725 RESID 65 (G): CA 47.039 47.039 45.537 1.502 RESID 65 (G): H 7.543 7.543 8.307 -0.764 RESID 66 (D): N 119.205 119.205 121.852 -2.647 RESID 66 (D): HA 4.541 4.541 4.469 0.072 RESID 66 (D): C 176.015 176.015 177.789 -1.774 RESID 66 (D): CA 52.839 52.839 54.292 -1.453 RESID 66 (D): CB 39.876 39.876 40.926 -1.050 RESID 66 (D): H 8.113 8.113 8.026 0.087 RESID 67 (G): N 113.254 113.254 108.457 4.797 RESID 67 (G): C 180.780 180.780 173.600 7.180 RESID 67 (G): CA 45.213 45.213 44.950 0.264 RESID 67 (G): H 10.267 10.267 9.210 1.057 RESID 68 (E): N 116.975 116.975 118.880 -1.905 RESID 68 (E): HA 4.810 4.810 4.673 0.137 RESID 68 (E): C 178.130 178.130 174.596 3.534 RESID 68 (E): CA 54.130 54.130 54.564 -0.434 RESID 68 (E): CB 35.752 35.752 33.444 2.308 RESID 68 (E): H 7.714 7.714 8.917 -1.203 RESID 69 (V): N 125.146 125.146 120.806 4.340 RESID 69 (V): HA 5.249 5.249 4.764 0.485 RESID 69 (V): C 177.413 177.413 174.895 2.518 RESID 69 (V): CA 60.702 60.702 61.109 -0.407 RESID 69 (V): CB 33.487 33.487 32.850 0.637 RESID 69 (V): H 9.389 9.389 7.921 1.468 RESID 70 (D): N 129.202 129.202 125.217 3.985 RESID 70 (D): HA 5.169 5.169 5.010 0.159 RESID 70 (D): C 178.332 178.332 176.898 1.434 RESID 70 (D): CA 52.145 52.145 51.545 0.600 RESID 70 (D): CB 41.097 41.097 44.316 -3.220 RESID 70 (D): H 9.109 9.109 8.776 0.333 RESID 71 (F): N 118.298 118.298 124.053 -5.755 RESID 71 (F): HA 2.927 2.927 3.725 -0.798 RESID 71 (F): C 176.763 176.763 176.780 -0.017 RESID 71 (F): CA 63.051 63.051 62.049 1.002 RESID 71 (F): CB 38.989 38.989 38.780 0.209 RESID 71 (F): H 8.938 8.938 8.687 0.251 RESID 72 (Q): N 116.762 116.762 116.327 0.435 RESID 72 (Q): HA 3.694 3.694 3.840 -0.146 RESID 72 (Q): C 175.208 175.208 178.470 -3.262 RESID 72 (Q): CA 59.219 59.219 59.546 -0.327 RESID 72 (Q): CB 27.806 27.806 28.023 -0.217 RESID 72 (Q): H 7.997 7.997 9.017 -1.020 RESID 73 (E): N 120.146 120.146 120.317 -0.171 RESID 73 (E): HA 4.096 4.096 3.981 0.115 RESID 73 (E): C 174.746 174.746 178.656 -3.910 RESID 73 (E): CA 58.104 58.104 59.290 -1.186 RESID 73 (E): CB 29.846 29.846 29.578 0.268 RESID 73 (E): H 8.289 8.289 7.769 0.520 RESID 74 (Y): N 121.506 121.506 121.449 0.057 RESID 74 (Y): HA 4.113 4.113 4.075 0.038 RESID 74 (Y): C 176.925 176.925 177.368 -0.443 RESID 74 (Y): CA 59.101 59.101 60.721 -1.620 RESID 74 (Y): CB 37.372 37.372 38.323 -0.951 RESID 74 (Y): H 8.324 8.324 8.258 0.066 RESID 75 (V): N 120.725 120.725 116.318 4.407 RESID 75 (V): HA 2.873 2.873 3.191 -0.318 RESID 75 (V): C 176.738 176.738 177.550 -0.812 RESID 75 (V): CA 65.880 65.880 66.120 -0.240 RESID 75 (V): CB 31.000 31.000 30.773 0.227 RESID 75 (V): H 8.074 8.074 7.946 0.128 RESID 76 (V): N 120.118 120.118 120.499 -0.381 RESID 76 (V): HA 3.420 3.420 3.557 -0.137 RESID 76 (V): C 174.620 174.620 178.096 -3.476 RESID 76 (V): CA 66.409 66.409 66.294 0.115 RESID 76 (V): CB 30.776 30.776 30.839 -0.063 RESID 76 (V): H 7.119 7.119 7.299 -0.180 RESID 77 (L): N 120.709 120.709 120.931 -0.222 RESID 77 (L): HA 4.030 4.030 4.003 0.027 RESID 77 (L): C 175.943 175.943 178.279 -2.336 RESID 77 (L): CA 56.940 56.940 58.133 -1.194 RESID 77 (L): CB 41.108 41.108 41.956 -0.848 RESID 77 (L): H 6.865 6.865 7.855 -0.990 RESID 78 (V): N 116.930 116.930 116.072 0.858 RESID 78 (V): HA 3.140 3.140 3.541 -0.401 RESID 78 (V): C 174.150 174.150 177.372 -3.222 RESID 78 (V): CA 66.378 66.378 65.803 0.575 RESID 78 (V): CB 30.229 30.229 30.521 -0.292 RESID 78 (V): H 7.539 7.539 8.195 -0.656 RESID 79 (A): N 124.551 124.551 122.797 1.754 RESID 79 (A): HA 3.692 3.692 3.918 -0.226 RESID 79 (A): C 175.111 175.111 179.126 -4.015 RESID 79 (A): CA 55.492 55.492 55.184 0.308 RESID 79 (A): CB 17.463 17.463 17.998 -0.535 RESID 79 (A): H 8.918 8.918 8.233 0.685 RESID 80 (A): N 120.223 120.223 121.234 -1.011 RESID 80 (A): HA 4.065 4.065 4.128 -0.063 RESID 80 (A): C 171.473 171.473 179.661 -8.188 RESID 80 (A): CA 54.926 54.926 54.654 0.272 RESID 80 (A): CB 17.426 17.426 18.427 -1.001 RESID 80 (A): H 7.760 7.760 7.478 0.282 RESID 81 (L): N 119.090 119.090 118.869 0.221 RESID 81 (L): HA 4.088 4.088 3.931 0.157 RESID 81 (L): C 174.008 174.008 179.190 -5.182 RESID 81 (L): CA 57.657 57.657 57.693 -0.036 RESID 81 (L): CB 42.231 42.231 41.478 0.753 RESID 81 (L): H 8.542 8.542 8.427 0.115 RESID 82 (T): N 119.585 119.585 114.439 5.146 RESID 82 (T): HA 4.332 4.332 4.027 0.305 RESID 82 (T): C 176.758 176.758 176.660 0.098 RESID 82 (T): CA 67.286 67.286 66.362 0.924 RESID 82 (T): CB 68.127 68.127 68.450 -0.323 RESID 82 (T): H 8.421 8.421 8.131 0.290 RESID 83 (V): N 121.934 121.934 120.722 1.212 RESID 83 (V): HA 3.715 3.715 3.993 -0.278 RESID 83 (V): C 175.556 175.556 177.933 -2.377 RESID 83 (V): CA 66.903 66.903 66.052 0.851 RESID 83 (V): CB 31.546 31.546 31.766 -0.220 RESID 83 (V): H 8.077 8.077 7.500 0.577 RESID 84 (A): N 121.367 121.367 122.634 -1.267 RESID 84 (A): HA 4.201 4.201 4.096 0.105 RESID 84 (A): C 173.936 173.936 179.510 -5.574 RESID 84 (A): CA 55.280 55.280 55.270 0.010 RESID 84 (A): CB 17.607 17.607 17.981 -0.374 RESID 84 (A): H 7.835 7.835 8.299 -0.464 RESID 85 (C): N 116.731 116.731 116.455 0.276 RESID 85 (C): HA 4.237 4.237 4.100 0.137 RESID 85 (C): CA 56.651 56.651 63.275 -6.624 RESID 85 (C): CB 38.970 38.970 26.203 12.767 RESID 85 (C): H 8.244 8.244 8.406 -0.162 RESID 86 (N): HA 4.383 4.383 4.484 -0.102 RESID 86 (N): CA 54.979 54.979 56.362 -1.383 RESID 86 (N): CB 40.491 40.491 38.225 2.266 RESID 87 (N): N 120.372 120.372 119.197 1.175 RESID 87 (N): HA 4.397 4.397 4.724 -0.327 RESID 87 (N): CA 54.969 54.969 56.301 -1.332 RESID 87 (N): CB 37.388 37.388 38.817 -1.429 RESID 87 (N): H 7.539 7.539 7.748 -0.209 RESID 88 (F): N 118.684 118.684 120.847 -2.163 RESID 88 (F): HA 4.372 4.372 4.409 -0.036 RESID 88 (F): C 177.050 177.050 177.132 -0.082 RESID 88 (F): CA 59.373 59.373 61.650 -2.277 RESID 88 (F): CB 39.019 39.019 38.948 0.071 RESID 88 (F): H 7.862 7.862 8.534 -0.672 RESID 89 (F): N 118.515 118.515 118.916 -0.401 RESID 89 (F): HA 4.288 4.288 4.017 0.271 RESID 89 (F): CA 59.258 59.258 62.270 -3.012 RESID 89 (F): CB 39.232 39.232 38.546 0.686 RESID 89 (F): H 7.898 7.898 7.650 0.248 RESID 90 (W): N 118.964 118.964 117.818 1.146 RESID 90 (W): HA 4.485 4.485 4.256 0.229 RESID 90 (W): C 174.481 174.481 178.849 -4.368 RESID 90 (W): CA 57.371 57.371 60.120 -2.749 RESID 90 (W): CB 29.276 29.276 29.234 0.042 RESID 90 (W): H 7.773 7.773 7.508 0.265 RESID 91 (E): N 120.150 120.150 118.498 1.652 RESID 91 (E): HA 4.057 4.057 3.830 0.227 RESID 91 (E): CA 57.977 57.977 58.590 -0.613 RESID 91 (E): CB 30.094 30.094 28.901 1.193 RESID 91 (E): H 7.812 7.812 7.790 0.022 RESID 92 (N): HA 4.668 4.668 4.218 0.450 RESID 92 (N): C 175.577 175.577 174.526 1.051 RESID 92 (N): CA 52.806 52.806 54.861 -2.055 RESID 92 (N): CB 38.795 38.795 39.031 -0.236 N HA C CA CB H RESID 3 (E): 2.453 0.095 -5.233 1.306 -0.650 0.629 RESID 4 (L): -0.816 0.094 ----- 0.596 -0.357 0.976 RESID 5 (E): ----- 0.020 -4.659 0.288 -0.369 ----- RESID 6 (T): 0.502 -0.005 0.974 0.107 -0.247 0.734 RESID 7 (A): 1.515 0.000 -6.031 -0.272 -0.923 0.612 RESID 8 (M): -0.026 0.082 -3.433 2.728 -6.067 0.772 RESID 9 (E): -1.061 -0.122 -4.937 -0.067 -0.642 0.286 RESID 10 (T): 3.472 -0.021 1.034 0.530 -1.283 -0.047 RESID 11 (L): -1.298 -0.470 ----- 0.810 -0.076 0.505 RESID 12 (I): -1.731 0.370 -2.720 -0.261 1.612 -0.094 RESID 13 (N): 3.099 0.077 -3.256 -0.189 -0.484 0.864 RESID 14 (V): 0.267 0.256 -1.396 -0.959 -0.305 0.881 RESID 15 (F): -3.527 -0.678 -1.176 0.256 -0.494 -1.613 RESID 16 (H): -5.266 0.790 -1.250 -1.980 -1.772 -0.820 RESID 17 (A): 1.898 0.013 -5.122 -1.371 -0.687 -0.288 RESID 18 (H): -3.193 0.228 -0.759 -2.264 2.451 -1.193 RESID 19 (S): -1.499 -0.611 -0.439 0.251 -1.247 0.301 RESID 20 (G): 2.697 ----- 3.994 -1.389 ----- -0.349 RESID 21 (K): 1.237 -0.110 -1.345 0.400 -0.681 -0.555 RESID 22 (E): -2.701 0.165 0.116 -1.414 3.316 1.751 RESID 23 (G): 0.886 ----- ----- -0.041 ----- -0.414 RESID 24 (D): ----- 0.058 -3.512 -0.657 2.425 ----- RESID 25 (K): ----- 0.444 ----- -1.270 -1.109 ----- RESID 26 (Y): 4.034 0.203 3.640 -3.956 -0.730 1.121 RESID 27 (K): -3.615 0.473 4.322 -0.070 2.983 -0.689 RESID 28 (L): 0.762 0.071 2.008 -1.186 -2.388 1.480 RESID 29 (S): 0.947 -0.203 3.436 0.071 -0.505 1.537 RESID 30 (K): -6.743 -0.104 -2.958 0.330 -0.631 -0.101 RESID 31 (K): 0.464 -0.066 -4.375 -0.277 0.474 0.157 RESID 32 (E): 0.324 -0.094 -4.071 -0.823 1.342 0.019 RESID 33 (L): 0.037 -0.205 -2.168 0.136 -0.072 0.791 RESID 34 (K): -1.626 -0.177 -2.450 -0.015 -0.773 -0.331 RESID 35 (E): -1.394 0.039 -4.194 -0.139 -0.385 0.130 RESID 36 (L): 5.084 -1.216 -4.247 1.429 0.602 1.107 RESID 37 (L): -0.181 -0.136 -4.435 -0.224 -0.008 0.391 RESID 38 (Q): -3.642 -0.029 -1.914 -0.655 -0.236 0.330 RESID 39 (T): -3.479 0.399 0.906 -1.004 0.379 -0.156 RESID 40 (E): -1.645 -0.053 0.221 -1.266 -0.630 0.317 RESID 41 (L): ----- 0.372 -1.851 -1.417 0.909 ----- RESID 42 (S): -3.675 -0.280 ----- -0.170 -0.502 -0.778 RESID 43 (G): 2.072 ----- 2.089 -0.513 ----- 0.433 RESID 44 (F): 0.951 0.260 -0.641 -0.164 0.995 -0.035 RESID 45 (L): -1.096 0.589 -2.002 -0.002 0.378 1.347 RESID 46 (D): -2.054 0.022 -1.841 -1.811 0.527 -0.316 RESID 47 (A): -0.691 0.080 ----- -2.039 -0.069 -0.163 RESID 48 (Q): -1.667 0.117 ----- -3.346 0.124 -0.155 RESID 49 (K): ----- 0.049 0.190 -1.878 -0.956 ----- RESID 50 (D): 0.825 -0.115 0.788 0.083 0.352 0.244 RESID 51 (V): 0.194 0.072 0.592 -1.500 -0.070 -0.275 RESID 52 (D): -0.794 0.474 -1.075 -4.049 0.520 0.060 RESID 53 (A): 1.045 -0.162 -5.368 0.036 0.642 -0.289 RESID 54 (V): 1.450 -0.177 -0.119 -0.027 -0.640 0.295 RESID 55 (D): -0.149 -0.235 -3.213 -0.062 0.112 -0.485 RESID 56 (K): -0.417 -0.043 -4.759 -0.883 -0.919 0.265 RESID 57 (V): -0.564 -0.033 -2.417 -0.806 -0.582 -0.222 RESID 58 (M): -0.654 -0.092 -1.350 -0.569 -0.286 0.019 RESID 59 (K): -2.540 -0.001 -0.940 -0.906 0.420 -0.180 RESID 60 (E): -0.221 -0.055 -3.145 -0.538 -0.308 0.058 RESID 61 (L): -1.440 0.212 ----- -2.131 1.220 0.645 RESID 62 (D): -0.581 -0.172 0.457 -0.408 -1.453 0.063 RESID 63 (E): 3.594 0.002 -2.028 -0.229 0.280 0.169 RESID 64 (N): -3.612 0.225 0.756 -2.789 -2.029 0.063 RESID 65 (G): 2.220 ----- 3.725 1.502 ----- -0.764 RESID 66 (D): -2.647 0.072 -1.774 -1.453 -1.050 0.087 RESID 67 (G): 4.797 ----- 7.180 0.264 ----- 1.057 RESID 68 (E): -1.905 0.137 3.534 -0.434 2.308 -1.203 RESID 69 (V): 4.340 0.485 2.518 -0.407 0.637 1.468 RESID 70 (D): 3.985 0.159 1.434 0.600 -3.220 0.333 RESID 71 (F): -5.755 -0.798 -0.017 1.002 0.209 0.251 RESID 72 (Q): 0.435 -0.146 -3.262 -0.327 -0.217 -1.020 RESID 73 (E): -0.171 0.115 -3.910 -1.186 0.268 0.520 RESID 74 (Y): 0.057 0.038 -0.443 -1.620 -0.951 0.066 RESID 75 (V): 4.407 -0.318 -0.812 -0.240 0.227 0.128 RESID 76 (V): -0.381 -0.137 -3.476 0.115 -0.063 -0.180 RESID 77 (L): -0.222 0.027 -2.336 -1.194 -0.848 -0.990 RESID 78 (V): 0.858 -0.401 -3.222 0.575 -0.292 -0.656 RESID 79 (A): 1.754 -0.226 -4.015 0.308 -0.535 0.685 RESID 80 (A): -1.011 -0.063 -8.188 0.272 -1.001 0.282 RESID 81 (L): 0.221 0.157 -5.182 -0.036 0.753 0.115 RESID 82 (T): 5.146 0.305 0.098 0.924 -0.323 0.290 RESID 83 (V): 1.212 -0.278 -2.377 0.851 -0.220 0.577 RESID 84 (A): -1.267 0.105 -5.574 0.010 -0.374 -0.464 RESID 85 (C): 0.276 0.137 ----- -6.624 12.767 -0.162 RESID 86 (N): ----- -0.102 ----- -1.383 2.266 ----- RESID 87 (N): 1.175 -0.327 ----- -1.332 -1.429 -0.209 RESID 88 (F): -2.163 -0.036 -0.082 -2.277 0.071 -0.672 RESID 89 (F): -0.401 0.271 ----- -3.012 0.686 0.248 RESID 90 (W): 1.146 0.229 -4.368 -2.749 0.042 0.265 RESID 91 (E): 1.652 0.227 ----- -0.613 1.193 0.022 RESID 92 (N): ----- 0.450 1.051 -2.055 -0.236 ----- DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 84 Average Difference: 0.072 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 96 Average Difference: -0.039 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 3.175 ppm Count: 78 Average Difference: 1.390 +/- 2.873 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 91 Average Difference: 0.655 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.869 ppm Count: 86 Average Difference: -0.013 +/- 1.880 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 84 Average Difference: -0.127 +/- 0.651 ppm