For BMRB entry 19217: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 115.594 0.060 RESID 2 (S): HA 4.496 4.496 5.123 -0.627 RESID 2 (S): CA 58.438 58.438 57.431 1.007 RESID 2 (S): CB 63.859 63.859 65.611 -1.752 RESID 2 (S): H 8.716 8.716 8.706 0.010 RESID 3 (N): N 120.885 120.885 118.332 2.553 RESID 3 (N): HA 4.728 4.728 4.758 -0.030 RESID 3 (N): CA 53.319 53.319 53.251 0.068 RESID 3 (N): CB 38.647 38.647 39.597 -0.951 RESID 3 (N): H 8.703 8.703 8.367 0.336 RESID 4 (E): N 120.920 120.920 121.471 -0.551 RESID 4 (E): HA 4.272 4.272 4.428 -0.156 RESID 4 (E): CA 56.434 56.434 55.981 0.453 RESID 4 (E): CB 30.469 30.469 28.948 1.521 RESID 4 (E): H 8.261 8.261 8.650 -0.389 RESID 5 (K): N 124.113 124.113 121.411 2.702 RESID 5 (K): HA 4.548 4.548 4.720 -0.172 RESID 5 (K): CA 54.630 54.630 53.037 1.593 RESID 5 (K): CB 32.094 32.094 32.344 -0.250 RESID 5 (K): H 8.452 8.452 7.971 0.481 RESID 6 (P): HA 4.382 4.382 4.479 -0.097 RESID 6 (P): CA 63.366 63.366 62.436 0.930 RESID 6 (P): CB 32.133 32.133 32.583 -0.450 RESID 7 (K): N 121.721 121.721 120.447 1.274 RESID 7 (K): HA 4.282 4.282 4.398 -0.116 RESID 7 (K): CA 56.580 56.580 55.967 0.613 RESID 7 (K): CB 32.989 32.989 32.252 0.737 RESID 7 (K): H 8.449 8.449 8.312 0.137 RESID 8 (V): N 121.294 121.294 124.822 -3.528 RESID 8 (V): HA 4.030 4.030 4.312 -0.282 RESID 8 (V): CA 62.751 62.751 61.535 1.216 RESID 8 (V): CB 32.778 32.778 34.747 -1.969 RESID 8 (V): H 8.062 8.062 8.520 -0.458 RESID 9 (K): N 125.108 125.108 125.685 -0.577 RESID 9 (K): HA 4.201 4.201 4.278 -0.077 RESID 9 (K): CA 57.275 57.275 58.233 -0.958 RESID 9 (K): CB 32.882 32.882 32.379 0.503 RESID 9 (K): H 8.429 8.429 8.812 -0.383 RESID 10 (K): N 122.428 122.428 118.536 3.892 RESID 10 (K): HA 4.200 4.200 4.367 -0.167 RESID 10 (K): CA 57.424 57.424 55.694 1.730 RESID 10 (K): CB 32.908 32.908 31.073 1.835 RESID 10 (K): H 8.322 8.322 8.502 -0.180 RESID 11 (H): N 119.909 119.909 117.738 2.171 RESID 11 (H): HA 4.611 4.611 4.361 0.250 RESID 11 (H): CA 56.994 56.994 58.624 -1.630 RESID 11 (H): CB 29.609 29.609 29.064 0.545 RESID 11 (H): H 8.402 8.402 7.861 0.541 RESID 12 (I): N 121.819 121.819 120.721 1.098 RESID 12 (I): HA 3.859 3.859 3.306 0.553 RESID 12 (I): CA 63.365 63.365 64.885 -1.520 RESID 12 (I): CB 38.355 38.355 37.320 1.035 RESID 12 (I): H 8.152 8.152 7.304 0.848 RESID 13 (T): N 116.420 116.420 113.622 2.798 RESID 13 (T): HA 3.933 3.933 3.883 0.050 RESID 13 (T): CA 64.847 64.847 66.423 -1.576 RESID 13 (T): CB 68.899 68.899 68.149 0.750 RESID 13 (T): H 8.095 8.095 7.832 0.263 RESID 14 (S): N 116.367 116.367 116.763 -0.396 RESID 14 (S): HA 4.230 4.230 4.267 -0.037 RESID 14 (S): CA 60.111 60.111 61.182 -1.071 RESID 14 (S): CB 63.317 63.317 62.933 0.384 RESID 14 (S): H 8.111 8.111 7.692 0.419 RESID 15 (A): N 124.756 124.756 124.396 0.360 RESID 15 (A): HA 4.130 4.130 4.213 -0.083 RESID 15 (A): CA 54.838 54.838 54.809 0.029 RESID 15 (A): CB 18.765 18.765 18.470 0.295 RESID 15 (A): H 8.248 8.248 7.747 0.501 RESID 16 (L): N 116.067 116.067 119.975 -3.908 RESID 16 (L): HA 4.039 4.039 4.247 -0.208 RESID 16 (L): CA 57.875 57.875 58.132 -0.257 RESID 16 (L): CB 41.392 41.392 41.843 -0.451 RESID 16 (L): H 8.188 8.188 8.406 -0.218 RESID 17 (K): N 119.021 119.021 118.661 0.360 RESID 17 (K): HA 3.829 3.829 3.961 -0.132 RESID 17 (K): CA 58.926 58.926 59.201 -0.275 RESID 17 (K): CB 31.963 31.963 32.066 -0.103 RESID 17 (K): H 7.870 7.870 8.115 -0.245 RESID 18 (K): N 117.677 117.677 117.760 -0.083 RESID 18 (K): HA 4.111 4.111 4.163 -0.052 RESID 18 (K): CA 58.704 58.704 58.837 -0.133 RESID 18 (K): CB 32.220 32.220 31.972 0.248 RESID 18 (K): H 7.598 7.598 7.437 0.161 RESID 19 (L): N 117.430 117.430 121.188 -3.758 RESID 19 (L): HA 4.075 4.075 3.852 0.223 RESID 19 (L): CA 57.521 57.521 57.671 -0.150 RESID 19 (L): CB 41.955 41.955 41.948 0.007 RESID 19 (L): H 7.594 7.594 7.672 -0.078 RESID 20 (V): N 118.252 118.252 114.857 3.395 RESID 20 (V): HA 3.363 3.363 3.246 0.117 RESID 20 (V): CA 66.046 66.046 65.125 0.921 RESID 20 (V): CB 31.156 31.156 31.933 -0.777 RESID 20 (V): H 7.662 7.662 7.440 0.222 RESID 21 (D): N 119.557 119.557 120.286 -0.729 RESID 21 (D): HA 4.470 4.470 4.405 0.065 RESID 21 (D): CA 56.646 56.646 56.171 0.475 RESID 21 (D): CB 40.915 40.915 41.051 -0.136 RESID 21 (D): H 7.645 7.645 7.485 0.160 RESID 22 (K): N 117.493 117.493 118.072 -0.579 RESID 22 (K): HA 4.555 4.555 4.547 0.008 RESID 22 (K): CA 56.271 56.271 54.821 1.450 RESID 22 (K): CB 33.805 33.805 31.794 2.011 RESID 22 (K): H 7.782 7.782 8.021 -0.239 RESID 23 (Y): N 121.877 121.877 121.302 0.575 RESID 23 (Y): HA 3.699 3.699 4.106 -0.407 RESID 23 (Y): CA 63.376 63.376 62.049 1.327 RESID 23 (Y): CB 40.332 40.332 38.879 1.454 RESID 23 (Y): H 7.738 7.738 7.217 0.521 RESID 24 (R): N 111.739 111.739 117.001 -5.262 RESID 24 (R): HA 4.142 4.142 4.425 -0.283 RESID 24 (R): CA 57.874 57.874 56.662 1.212 RESID 24 (R): CB 29.799 29.799 29.512 0.287 RESID 24 (R): H 8.577 8.577 8.601 -0.024 RESID 25 (N): N 113.359 113.359 117.227 -3.868 RESID 25 (N): HA 5.020 5.020 4.742 0.278 RESID 25 (N): CA 53.315 53.315 54.741 -1.426 RESID 25 (N): CB 40.874 40.874 40.256 0.618 RESID 25 (N): H 7.711 7.711 7.673 0.038 RESID 26 (D): N 120.181 120.181 119.606 0.575 RESID 26 (D): HA 4.931 4.931 4.876 0.055 RESID 26 (D): CA 53.596 53.596 52.736 0.860 RESID 26 (D): CB 43.635 43.635 43.281 0.354 RESID 26 (D): H 7.424 7.424 7.629 -0.205 RESID 27 (E): N 126.678 126.678 126.032 0.646 RESID 27 (E): HA 3.802 3.802 3.879 -0.077 RESID 27 (E): CA 59.190 59.190 59.716 -0.526 RESID 27 (E): CB 29.759 29.759 29.281 0.478 RESID 27 (E): H 9.073 9.073 8.842 0.231 RESID 28 (H): N 118.927 118.927 117.903 1.024 RESID 28 (H): HA 4.411 4.411 4.297 0.114 RESID 28 (H): CA 58.777 58.777 58.378 0.399 RESID 28 (H): CB 27.817 27.817 29.529 -1.712 RESID 28 (H): H 8.585 8.585 8.575 0.010 RESID 29 (V): N 120.860 120.860 118.206 2.654 RESID 29 (V): HA 3.440 3.440 3.745 -0.305 RESID 29 (V): CA 66.677 66.677 66.062 0.615 RESID 29 (V): CB 31.504 31.504 31.587 -0.083 RESID 29 (V): H 7.811 7.811 7.410 0.401 RESID 30 (R): N 119.042 119.042 120.056 -1.014 RESID 30 (R): HA 3.876 3.876 3.337 0.539 RESID 30 (R): CA 60.274 60.274 59.527 0.747 RESID 30 (R): CB 30.055 30.055 29.559 0.496 RESID 30 (R): H 7.919 7.919 7.786 0.133 RESID 31 (K): N 116.630 116.630 118.659 -2.029 RESID 31 (K): HA 4.126 4.126 4.062 0.064 RESID 31 (K): CA 59.585 59.585 59.354 0.231 RESID 31 (K): CB 32.463 32.463 31.787 0.676 RESID 31 (K): H 7.583 7.583 7.739 -0.156 RESID 32 (V): N 118.507 118.507 120.901 -2.394 RESID 32 (V): HA 3.785 3.785 3.872 -0.087 RESID 32 (V): CA 66.099 66.099 66.187 -0.088 RESID 32 (V): CB 32.270 32.270 31.733 0.537 RESID 32 (V): H 7.576 7.576 7.413 0.163 RESID 33 (F): N 120.874 120.874 120.210 0.664 RESID 33 (F): HA 4.276 4.276 4.210 0.066 RESID 33 (F): CA 61.515 61.515 61.790 -0.275 RESID 33 (F): CB 39.353 39.353 39.105 0.248 RESID 33 (F): H 9.246 9.246 8.906 0.340 RESID 34 (D): N 119.331 119.331 120.304 -0.973 RESID 34 (D): HA 4.528 4.528 4.445 0.083 RESID 34 (D): CA 58.608 58.608 58.063 0.545 RESID 34 (D): CB 39.921 39.921 40.639 -0.718 RESID 34 (D): H 9.507 9.507 8.677 0.830 RESID 35 (E): N 118.378 118.378 119.943 -1.565 RESID 35 (E): HA 4.201 4.201 4.086 0.115 RESID 35 (E): CA 59.722 59.722 59.042 0.680 RESID 35 (E): CB 29.559 29.559 29.666 -0.107 RESID 35 (E): H 7.334 7.334 7.618 -0.284 RESID 36 (I): N 119.241 119.241 120.506 -1.265 RESID 36 (I): HA 3.443 3.443 3.525 -0.082 RESID 36 (I): CA 66.761 66.761 65.362 1.399 RESID 36 (I): CB 38.452 38.452 37.566 0.886 RESID 36 (I): H 8.054 8.054 7.706 0.348 RESID 37 (Q): N 117.541 117.541 118.486 -0.945 RESID 37 (Q): HA 4.405 4.405 3.900 0.505 RESID 37 (Q): CA 60.016 60.016 58.924 1.092 RESID 37 (Q): CB 28.383 28.383 28.721 -0.338 RESID 37 (Q): H 8.517 8.517 8.153 0.364 RESID 38 (Q): N 113.900 113.900 118.014 -4.114 RESID 38 (Q): HA 4.244 4.244 4.078 0.166 RESID 38 (Q): CA 58.522 58.522 58.267 0.256 RESID 38 (Q): CB 30.195 30.195 28.761 1.434 RESID 38 (Q): H 8.023 8.023 7.730 0.293 RESID 39 (K): N 117.850 117.850 119.824 -1.974 RESID 39 (K): HA 4.156 4.156 3.862 0.294 RESID 39 (K): CA 58.883 58.883 59.075 -0.192 RESID 39 (K): CB 32.919 32.919 32.022 0.897 RESID 39 (K): H 8.480 8.480 8.237 0.243 RESID 40 (L): N 114.726 114.726 116.232 -1.506 RESID 40 (L): HA 4.183 4.183 4.269 -0.086 RESID 40 (L): CA 54.230 54.230 54.822 -0.592 RESID 40 (L): CB 41.789 41.789 42.418 -0.629 RESID 40 (L): H 8.427 8.427 7.923 0.504 RESID 41 (H): N 115.299 115.299 111.604 3.695 RESID 41 (H): HA 2.445 2.445 3.263 -0.818 RESID 41 (H): CA 53.723 53.723 56.547 -2.824 RESID 41 (H): CB 25.218 25.218 26.166 -0.948 RESID 41 (H): H 7.466 7.466 7.284 0.182 RESID 42 (C): N 116.999 116.999 111.939 5.060 RESID 42 (C): HA 5.064 5.064 4.766 0.298 RESID 42 (C): CA 53.833 53.833 55.915 -2.082 RESID 42 (C): CB 47.778 47.778 31.085 16.693 RESID 42 (C): H 8.205 8.205 7.457 0.748 RESID 43 (C): N 117.175 117.175 122.379 -5.204 RESID 43 (C): HA 5.142 5.142 5.035 0.107 RESID 43 (C): CA 54.441 54.441 58.204 -3.763 RESID 43 (C): CB 42.928 42.928 29.631 13.297 RESID 43 (C): H 9.131 9.131 8.464 0.667 RESID 44 (G): N 113.879 113.879 115.387 -1.508 RESID 44 (G): CA 43.550 43.550 45.567 -2.017 RESID 44 (G): H 8.913 8.913 8.627 0.286 RESID 45 (A): N 122.305 122.305 122.530 -0.225 RESID 45 (A): HA 4.524 4.524 4.223 0.301 RESID 45 (A): CA 53.824 53.824 55.582 -1.758 RESID 45 (A): CB 18.722 18.722 19.363 -0.641 RESID 45 (A): H 9.057 9.057 8.697 0.360 RESID 46 (D): N 119.678 119.678 113.769 5.909 RESID 46 (D): HA 4.613 4.613 4.756 -0.143 RESID 46 (D): CA 57.097 57.097 54.798 2.299 RESID 46 (D): CB 42.478 42.478 42.228 0.250 RESID 46 (D): H 9.741 9.741 8.646 1.095 RESID 47 (S): N 112.389 112.389 111.037 1.352 RESID 47 (S): HA 4.654 4.654 4.793 -0.139 RESID 47 (S): CA 57.626 57.626 56.948 0.678 RESID 47 (S): CB 64.037 64.037 64.426 -0.389 RESID 47 (S): H 7.798 7.798 7.427 0.371 RESID 48 (P): HA 4.145 4.145 4.596 -0.451 RESID 48 (P): CA 65.130 65.130 64.588 0.542 RESID 48 (P): CB 32.347 32.347 32.195 0.152 RESID 49 (K): N 115.074 115.074 116.508 -1.434 RESID 49 (K): HA 4.217 4.217 4.137 0.080 RESID 49 (K): CA 57.299 57.299 57.806 -0.507 RESID 49 (K): CB 30.913 30.913 30.591 0.322 RESID 49 (K): H 8.151 8.151 8.223 -0.072 RESID 50 (D): N 122.818 122.818 119.829 2.989 RESID 50 (D): HA 4.312 4.312 4.293 0.019 RESID 50 (D): CA 57.249 57.249 57.136 0.113 RESID 50 (D): CB 41.481 41.481 40.403 1.079 RESID 50 (D): H 8.149 8.149 7.641 0.508 RESID 51 (Y): N 114.312 114.312 115.880 -1.568 RESID 51 (Y): HA 4.376 4.376 4.361 0.015 RESID 51 (Y): CA 58.836 58.836 59.316 -0.480 RESID 51 (Y): CB 38.904 38.904 39.776 -0.872 RESID 51 (Y): H 7.260 7.260 7.495 -0.235 RESID 52 (G): N 109.793 109.793 107.373 2.420 RESID 52 (G): CA 45.839 45.839 45.425 0.414 RESID 52 (G): H 7.967 7.967 7.564 0.403 RESID 53 (E): N 123.571 123.571 123.208 0.363 RESID 53 (E): HA 4.202 4.202 4.503 -0.301 RESID 53 (E): CA 57.105 57.105 56.003 1.102 RESID 53 (E): CB 30.020 30.020 29.649 0.371 RESID 53 (E): H 8.788 8.788 8.796 -0.008 RESID 54 (N): N 115.160 115.160 117.148 -1.988 RESID 54 (N): HA 5.222 5.222 4.858 0.364 RESID 54 (N): CA 50.964 50.964 51.396 -0.432 RESID 54 (N): CB 40.400 40.400 38.041 2.360 RESID 54 (N): H 7.853 7.853 7.906 -0.053 RESID 55 (P): HA 4.045 4.045 4.237 -0.192 RESID 55 (P): CA 61.288 61.288 61.722 -0.434 RESID 55 (P): CB 30.671 30.671 31.396 -0.725 RESID 56 (P): HA 4.533 4.533 4.325 0.208 RESID 56 (P): CA 61.694 61.694 62.038 -0.345 RESID 56 (P): CB 33.457 33.457 32.356 1.101 RESID 57 (T): N 116.449 116.449 114.579 1.870 RESID 57 (T): HA 3.832 3.832 3.898 -0.066 RESID 57 (T): CA 65.318 65.318 65.151 0.167 RESID 57 (T): CB 68.433 68.433 68.608 -0.175 RESID 57 (T): H 8.894 8.894 8.727 0.167 RESID 58 (S): N 113.767 113.767 115.653 -1.886 RESID 58 (S): HA 4.409 4.409 4.512 -0.103 RESID 58 (S): CA 59.123 59.123 60.647 -1.524 RESID 58 (S): CB 62.669 62.669 62.273 0.396 RESID 58 (S): H 7.839 7.839 8.159 -0.320 RESID 59 (C): N 117.062 117.062 120.397 -3.335 RESID 59 (C): HA 4.782 4.782 4.636 0.146 RESID 59 (C): CA 60.912 60.912 60.170 0.741 RESID 59 (C): CB 45.817 45.817 26.178 19.639 RESID 59 (C): H 7.397 7.397 7.722 -0.325 RESID 60 (S): N 112.368 112.368 111.617 0.751 RESID 60 (S): HA 4.258 4.258 4.664 -0.406 RESID 60 (S): CA 56.925 56.925 56.501 0.424 RESID 60 (S): CB 67.049 67.049 66.037 1.012 RESID 60 (S): H 7.486 7.486 7.281 0.205 RESID 61 (K): N 120.402 120.402 121.466 -1.064 RESID 61 (K): HA 4.391 4.391 4.555 -0.164 RESID 61 (K): CA 56.317 56.317 56.714 -0.397 RESID 61 (K): CB 35.944 35.944 34.960 0.984 RESID 61 (K): H 7.918 7.918 8.201 -0.283 RESID 62 (D): N 128.253 128.253 125.654 2.599 RESID 62 (D): HA 4.280 4.280 4.403 -0.123 RESID 62 (D): CA 55.699 55.699 54.868 0.831 RESID 62 (D): CB 39.522 39.522 40.267 -0.745 RESID 62 (D): H 9.517 9.517 8.879 0.638 RESID 63 (G): N 103.421 103.421 105.428 -2.007 RESID 63 (G): CA 45.202 45.202 45.077 0.125 RESID 63 (G): H 8.597 8.597 8.288 0.309 RESID 64 (V): N 122.304 122.304 118.759 3.545 RESID 64 (V): HA 4.059 4.059 4.263 -0.204 RESID 64 (V): CA 61.642 61.642 60.252 1.390 RESID 64 (V): CB 33.283 33.283 34.541 -1.258 RESID 64 (V): H 7.630 7.630 7.080 0.550 RESID 65 (Q): N 126.376 126.376 124.155 2.221 RESID 65 (Q): HA 4.123 4.123 4.243 -0.120 RESID 65 (Q): CA 54.984 54.984 54.251 0.733 RESID 65 (Q): CB 30.137 30.137 30.879 -0.742 RESID 65 (Q): H 8.366 8.366 8.430 -0.064 RESID 66 (F): N 126.770 126.770 126.318 0.452 RESID 66 (F): HA 4.925 4.925 4.507 0.418 RESID 66 (F): CA 55.442 55.442 57.606 -2.164 RESID 66 (F): CB 37.592 37.592 38.292 -0.700 RESID 66 (F): H 8.606 8.606 8.240 0.366 RESID 67 (T): N 110.796 110.796 114.318 -3.522 RESID 67 (T): HA 4.378 4.378 4.396 -0.018 RESID 67 (T): CA 62.290 62.290 61.185 1.105 RESID 67 (T): CB 69.730 69.730 69.559 0.171 RESID 67 (T): H 8.105 8.105 8.409 -0.304 RESID 68 (E): N 122.415 122.415 121.586 0.829 RESID 68 (E): HA 4.636 4.636 4.670 -0.034 RESID 68 (E): CA 55.269 55.269 55.231 0.038 RESID 68 (E): CB 32.089 32.089 32.666 -0.577 RESID 68 (E): H 8.171 8.171 7.969 0.202 RESID 69 (G): N 109.155 109.155 107.945 1.210 RESID 69 (G): CA 44.361 44.361 44.652 -0.291 RESID 69 (G): H 8.870 8.870 8.551 0.319 RESID 70 (C): N 116.376 116.376 120.022 -3.646 RESID 70 (C): HA 4.445 4.445 4.572 -0.127 RESID 70 (C): CA 56.449 56.449 60.259 -3.810 RESID 70 (C): CB 41.791 41.791 27.628 14.163 RESID 70 (C): H 8.335 8.335 8.489 -0.154 RESID 71 (I): N 121.812 121.812 120.904 0.908 RESID 71 (I): HA 3.519 3.519 3.537 -0.018 RESID 71 (I): CA 66.807 66.807 65.972 0.835 RESID 71 (I): CB 36.826 36.826 37.571 -0.745 RESID 71 (I): H 9.129 9.129 8.525 0.604 RESID 72 (K): N 121.424 121.424 118.010 3.414 RESID 72 (K): HA 4.015 4.015 4.106 -0.091 RESID 72 (K): CA 59.203 59.203 59.184 0.020 RESID 72 (K): CB 32.083 32.083 32.306 -0.223 RESID 72 (K): H 8.179 8.179 8.211 -0.032 RESID 73 (K): N 115.131 115.131 119.910 -4.779 RESID 73 (K): HA 4.183 4.183 4.026 0.157 RESID 73 (K): CA 57.742 57.742 58.733 -0.991 RESID 73 (K): CB 32.182 32.182 32.181 0.001 RESID 73 (K): H 7.287 7.287 7.639 -0.352 RESID 74 (V): N 117.637 117.637 114.961 2.676 RESID 74 (V): HA 3.632 3.632 3.651 -0.019 RESID 74 (V): CA 65.939 65.939 66.139 -0.200 RESID 74 (V): CB 31.432 31.432 31.075 0.357 RESID 74 (V): H 8.398 8.398 8.448 -0.050 RESID 75 (S): N 117.090 117.090 116.282 0.808 RESID 75 (S): HA 4.144 4.144 4.151 -0.007 RESID 75 (S): CA 61.816 61.816 61.092 0.724 RESID 75 (S): CB 62.840 62.840 62.704 0.136 RESID 75 (S): H 8.249 8.249 7.633 0.616 RESID 76 (D): N 121.102 121.102 122.838 -1.736 RESID 76 (D): HA 4.476 4.476 4.356 0.120 RESID 76 (D): CA 56.417 56.417 56.909 -0.492 RESID 76 (D): CB 40.436 40.436 40.923 -0.487 RESID 76 (D): H 8.240 8.240 7.586 0.654 RESID 77 (L): N 119.967 119.967 115.646 4.321 RESID 77 (L): HA 4.211 4.211 4.189 0.022 RESID 77 (L): CA 56.660 56.660 57.436 -0.776 RESID 77 (L): CB 42.216 42.216 41.846 0.370 RESID 77 (L): H 7.728 7.728 7.516 0.212 RESID 78 (S): N 113.729 113.729 116.255 -2.526 RESID 78 (S): HA 4.379 4.379 4.263 0.116 RESID 78 (S): CA 59.286 59.286 60.559 -1.273 RESID 78 (S): CB 63.761 63.761 63.530 0.231 RESID 78 (S): H 7.873 7.873 7.583 0.290 RESID 79 (K): N 121.616 121.616 120.469 1.147 RESID 79 (K): HA 4.288 4.288 4.374 -0.086 RESID 79 (K): CA 56.416 56.416 54.660 1.756 RESID 79 (K): CB 32.842 32.842 31.665 1.177 RESID 79 (K): H 7.741 7.741 7.886 -0.145 RESID 80 (A): N 124.562 124.562 122.334 2.228 RESID 80 (A): HA 4.274 4.274 4.147 0.127 RESID 80 (A): CA 52.613 52.613 51.623 0.990 RESID 80 (A): CB 19.270 19.270 19.660 -0.390 RESID 80 (A): H 8.044 8.044 7.474 0.570 N HA C CA CB H RESID 3 (N): 2.553 -0.030 ----- 0.068 -0.951 0.336 RESID 4 (E): -0.551 -0.156 ----- 0.453 1.521 -0.389 RESID 5 (K): 2.702 -0.172 ----- 1.593 -0.250 0.481 RESID 6 (P): ----- -0.097 ----- 0.930 -0.450 ----- RESID 7 (K): 1.274 -0.116 ----- 0.613 0.737 0.137 RESID 8 (V): -3.528 -0.282 ----- 1.216 -1.969 -0.458 RESID 9 (K): -0.577 -0.077 ----- -0.958 0.503 -0.383 RESID 10 (K): 3.892 -0.167 ----- 1.730 1.835 -0.180 RESID 11 (H): 2.171 0.250 ----- -1.630 0.545 0.541 RESID 12 (I): 1.098 0.553 ----- -1.520 1.035 0.848 RESID 13 (T): 2.798 0.050 ----- -1.576 0.750 0.263 RESID 14 (S): -0.396 -0.037 ----- -1.071 0.384 0.419 RESID 15 (A): 0.360 -0.083 ----- 0.029 0.295 0.501 RESID 16 (L): -3.908 -0.208 ----- -0.257 -0.451 -0.218 RESID 17 (K): 0.360 -0.132 ----- -0.275 -0.103 -0.245 RESID 18 (K): -0.083 -0.052 ----- -0.133 0.248 0.161 RESID 19 (L): -3.758 0.223 ----- -0.150 0.007 -0.078 RESID 20 (V): 3.395 0.117 ----- 0.921 -0.777 0.222 RESID 21 (D): -0.729 0.065 ----- 0.475 -0.136 0.160 RESID 22 (K): -0.579 0.008 ----- 1.450 2.011 -0.239 RESID 23 (Y): 0.575 -0.407 ----- 1.327 1.454 0.521 RESID 24 (R): -5.262 -0.283 ----- 1.212 0.287 -0.024 RESID 25 (N): -3.868 0.278 ----- -1.426 0.618 0.038 RESID 26 (D): 0.575 0.055 ----- 0.860 0.354 -0.205 RESID 27 (E): 0.646 -0.077 ----- -0.526 0.478 0.231 RESID 28 (H): 1.024 0.114 ----- 0.399 -1.712 0.010 RESID 29 (V): 2.654 -0.305 ----- 0.615 -0.083 0.401 RESID 30 (R): -1.014 0.539 ----- 0.747 0.496 0.133 RESID 31 (K): -2.029 0.064 ----- 0.231 0.676 -0.156 RESID 32 (V): -2.394 -0.087 ----- -0.088 0.537 0.163 RESID 33 (F): 0.664 0.066 ----- -0.275 0.248 0.340 RESID 34 (D): -0.973 0.083 ----- 0.545 -0.718 0.830 RESID 35 (E): -1.565 0.115 ----- 0.680 -0.107 -0.284 RESID 36 (I): -1.265 -0.082 ----- 1.399 0.886 0.348 RESID 37 (Q): -0.945 0.505 ----- 1.092 -0.338 0.364 RESID 38 (Q): -4.114 0.166 ----- 0.256 1.434 0.293 RESID 39 (K): -1.974 0.294 ----- -0.192 0.897 0.243 RESID 40 (L): -1.506 -0.086 ----- -0.592 -0.629 0.504 RESID 41 (H): 3.695 -0.818 ----- -2.824 -0.948 0.182 RESID 42 (C): 5.060 0.298 ----- -2.082 16.693 0.748 RESID 43 (C): -5.204 0.107 ----- -3.763 13.297 0.667 RESID 44 (G): -1.508 ----- ----- -2.017 ----- 0.286 RESID 45 (A): -0.225 0.301 ----- -1.758 -0.641 0.360 RESID 46 (D): 5.909 -0.143 ----- 2.299 0.250 1.095 RESID 47 (S): 1.352 -0.139 ----- 0.678 -0.389 0.371 RESID 48 (P): ----- -0.451 ----- 0.542 0.152 ----- RESID 49 (K): -1.434 0.080 ----- -0.507 0.322 -0.072 RESID 50 (D): 2.989 0.019 ----- 0.113 1.079 0.508 RESID 51 (Y): -1.568 0.015 ----- -0.480 -0.872 -0.235 RESID 52 (G): 2.420 ----- ----- 0.414 ----- 0.403 RESID 53 (E): 0.363 -0.301 ----- 1.102 0.371 -0.008 RESID 54 (N): -1.988 0.364 ----- -0.432 2.360 -0.053 RESID 55 (P): ----- -0.192 ----- -0.434 -0.725 ----- RESID 56 (P): ----- 0.208 ----- -0.345 1.101 ----- RESID 57 (T): 1.870 -0.066 ----- 0.167 -0.175 0.167 RESID 58 (S): -1.886 -0.103 ----- -1.524 0.396 -0.320 RESID 59 (C): -3.335 0.146 ----- 0.741 19.639 -0.325 RESID 60 (S): 0.751 -0.406 ----- 0.424 1.012 0.205 RESID 61 (K): -1.064 -0.164 ----- -0.397 0.984 -0.283 RESID 62 (D): 2.599 -0.123 ----- 0.831 -0.745 0.638 RESID 63 (G): -2.007 ----- ----- 0.125 ----- 0.309 RESID 64 (V): 3.545 -0.204 ----- 1.390 -1.258 0.550 RESID 65 (Q): 2.221 -0.120 ----- 0.733 -0.742 -0.064 RESID 66 (F): 0.452 0.418 ----- -2.164 -0.700 0.366 RESID 67 (T): -3.522 -0.018 ----- 1.105 0.171 -0.304 RESID 68 (E): 0.829 -0.034 ----- 0.038 -0.577 0.202 RESID 69 (G): 1.210 ----- ----- -0.291 ----- 0.319 RESID 70 (C): -3.646 -0.127 ----- -3.810 14.163 -0.154 RESID 71 (I): 0.908 -0.018 ----- 0.835 -0.745 0.604 RESID 72 (K): 3.414 -0.091 ----- 0.020 -0.223 -0.032 RESID 73 (K): -4.779 0.157 ----- -0.991 0.001 -0.352 RESID 74 (V): 2.676 -0.019 ----- -0.200 0.357 -0.050 RESID 75 (S): 0.808 -0.007 ----- 0.724 0.136 0.616 RESID 76 (D): -1.736 0.120 ----- -0.492 -0.487 0.654 RESID 77 (L): 4.321 0.022 ----- -0.776 0.370 0.212 RESID 78 (S): -2.526 0.116 ----- -1.273 0.231 0.290 RESID 79 (K): 1.147 -0.086 ----- 1.756 1.177 -0.145 RESID 80 (A): 2.228 0.127 ----- 0.990 -0.390 0.570 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 75 Average Difference: -0.002 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 83 Average Difference: 0.014 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 79 Average Difference: 0.030 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 3.820 ppm Count: 75 Average Difference: -0.966 +/- 3.721 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 75 Average Difference: -0.181 +/- 0.344 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 116.388 -0.734 RESID 2 (S): HA 4.496 4.496 4.372 0.124 RESID 2 (S): CA 58.438 58.438 58.044 0.394 RESID 2 (S): CB 63.859 63.859 63.444 0.415 RESID 2 (S): H 8.716 8.716 8.202 0.514 RESID 3 (N): N 120.885 120.885 123.745 -2.860 RESID 3 (N): HA 4.728 4.728 4.744 -0.016 RESID 3 (N): CA 53.319 53.319 53.613 -0.294 RESID 3 (N): CB 38.647 38.647 39.332 -0.685 RESID 3 (N): H 8.703 8.703 8.630 0.073 RESID 4 (E): N 120.920 120.920 124.641 -3.721 RESID 4 (E): HA 4.272 4.272 4.476 -0.204 RESID 4 (E): CA 56.434 56.434 55.771 0.663 RESID 4 (E): CB 30.469 30.469 29.535 0.933 RESID 4 (E): H 8.261 8.261 8.672 -0.411 RESID 5 (K): N 124.113 124.113 121.798 2.315 RESID 5 (K): HA 4.548 4.548 4.664 -0.116 RESID 5 (K): CA 54.630 54.630 52.922 1.708 RESID 5 (K): CB 32.094 32.094 31.774 0.320 RESID 5 (K): H 8.452 8.452 8.124 0.328 RESID 6 (P): HA 4.382 4.382 4.474 -0.092 RESID 6 (P): CA 63.366 63.366 62.398 0.968 RESID 6 (P): CB 32.133 32.133 32.338 -0.205 RESID 7 (K): N 121.721 121.721 120.295 1.426 RESID 7 (K): HA 4.282 4.282 4.383 -0.101 RESID 7 (K): CA 56.580 56.580 55.986 0.594 RESID 7 (K): CB 32.989 32.989 32.591 0.398 RESID 7 (K): H 8.449 8.449 8.267 0.182 RESID 8 (V): N 121.294 121.294 124.281 -2.987 RESID 8 (V): HA 4.030 4.030 4.268 -0.238 RESID 8 (V): CA 62.751 62.751 61.424 1.327 RESID 8 (V): CB 32.778 32.778 35.282 -2.504 RESID 8 (V): H 8.062 8.062 8.452 -0.390 RESID 9 (K): N 125.108 125.108 124.663 0.445 RESID 9 (K): HA 4.201 4.201 4.119 0.082 RESID 9 (K): CA 57.275 57.275 58.926 -1.651 RESID 9 (K): CB 32.882 32.882 32.379 0.503 RESID 9 (K): H 8.429 8.429 8.681 -0.252 RESID 10 (K): N 122.428 122.428 116.883 5.545 RESID 10 (K): HA 4.200 4.200 4.199 0.001 RESID 10 (K): CA 57.424 57.424 58.177 -0.753 RESID 10 (K): CB 32.908 32.908 31.759 1.149 RESID 10 (K): H 8.322 8.322 8.388 -0.066 RESID 11 (H): N 119.909 119.909 119.239 0.670 RESID 11 (H): HA 4.611 4.611 4.403 0.208 RESID 11 (H): CA 56.994 56.994 58.373 -1.379 RESID 11 (H): CB 29.609 29.609 29.467 0.142 RESID 11 (H): H 8.402 8.402 7.519 0.883 RESID 12 (I): N 121.819 121.819 118.955 2.864 RESID 12 (I): HA 3.859 3.859 3.553 0.306 RESID 12 (I): CA 63.365 63.365 65.553 -2.188 RESID 12 (I): CB 38.355 38.355 37.572 0.783 RESID 12 (I): H 8.152 8.152 7.462 0.690 RESID 13 (T): N 116.420 116.420 114.181 2.239 RESID 13 (T): HA 3.933 3.933 3.923 0.010 RESID 13 (T): CA 64.847 64.847 66.337 -1.490 RESID 13 (T): CB 68.899 68.899 68.546 0.353 RESID 13 (T): H 8.095 8.095 8.089 0.006 RESID 14 (S): N 116.367 116.367 117.421 -1.054 RESID 14 (S): HA 4.230 4.230 4.100 0.130 RESID 14 (S): CA 60.111 60.111 62.087 -1.976 RESID 14 (S): CB 63.317 63.317 62.896 0.421 RESID 14 (S): H 8.111 8.111 7.496 0.615 RESID 15 (A): N 124.756 124.756 124.580 0.176 RESID 15 (A): HA 4.130 4.130 3.946 0.184 RESID 15 (A): CA 54.838 54.838 54.932 -0.094 RESID 15 (A): CB 18.765 18.765 18.296 0.469 RESID 15 (A): H 8.248 8.248 8.005 0.243 RESID 16 (L): N 116.067 116.067 119.327 -3.260 RESID 16 (L): HA 4.039 4.039 4.078 -0.039 RESID 16 (L): CA 57.875 57.875 58.425 -0.550 RESID 16 (L): CB 41.392 41.392 41.656 -0.264 RESID 16 (L): H 8.188 8.188 8.278 -0.090 RESID 17 (K): N 119.021 119.021 117.449 1.572 RESID 17 (K): HA 3.829 3.829 3.927 -0.098 RESID 17 (K): CA 58.926 58.926 59.355 -0.429 RESID 17 (K): CB 31.963 31.963 31.879 0.084 RESID 17 (K): H 7.870 7.870 7.666 0.204 RESID 18 (K): N 117.677 117.677 119.403 -1.726 RESID 18 (K): HA 4.111 4.111 4.128 -0.017 RESID 18 (K): CA 58.704 58.704 57.463 1.241 RESID 18 (K): CB 32.220 32.220 32.035 0.185 RESID 18 (K): H 7.598 7.598 7.494 0.104 RESID 19 (L): N 117.430 117.430 120.691 -3.261 RESID 19 (L): HA 4.075 4.075 3.937 0.138 RESID 19 (L): CA 57.521 57.521 58.016 -0.495 RESID 19 (L): CB 41.955 41.955 41.905 0.050 RESID 19 (L): H 7.594 7.594 8.248 -0.654 RESID 20 (V): N 118.252 118.252 116.372 1.880 RESID 20 (V): HA 3.363 3.363 3.291 0.072 RESID 20 (V): CA 66.046 66.046 65.165 0.881 RESID 20 (V): CB 31.156 31.156 31.867 -0.711 RESID 20 (V): H 7.662 7.662 7.590 0.072 RESID 21 (D): N 119.557 119.557 119.931 -0.374 RESID 21 (D): HA 4.470 4.470 4.462 0.008 RESID 21 (D): CA 56.646 56.646 56.031 0.615 RESID 21 (D): CB 40.915 40.915 41.083 -0.168 RESID 21 (D): H 7.645 7.645 7.507 0.138 RESID 22 (K): N 117.493 117.493 117.988 -0.495 RESID 22 (K): HA 4.555 4.555 4.563 -0.008 RESID 22 (K): CA 56.271 56.271 54.881 1.390 RESID 22 (K): CB 33.805 33.805 31.939 1.866 RESID 22 (K): H 7.782 7.782 7.939 -0.157 RESID 23 (Y): N 121.877 121.877 121.370 0.507 RESID 23 (Y): HA 3.699 3.699 4.097 -0.398 RESID 23 (Y): CA 63.376 63.376 62.142 1.234 RESID 23 (Y): CB 40.332 40.332 38.898 1.434 RESID 23 (Y): H 7.738 7.738 7.211 0.527 RESID 24 (R): N 111.739 111.739 117.006 -5.267 RESID 24 (R): HA 4.142 4.142 4.414 -0.272 RESID 24 (R): CA 57.874 57.874 56.724 1.150 RESID 24 (R): CB 29.799 29.799 29.451 0.347 RESID 24 (R): H 8.577 8.577 8.620 -0.043 RESID 25 (N): N 113.359 113.359 117.230 -3.871 RESID 25 (N): HA 5.020 5.020 4.740 0.280 RESID 25 (N): CA 53.315 53.315 54.565 -1.250 RESID 25 (N): CB 40.874 40.874 40.204 0.670 RESID 25 (N): H 7.711 7.711 7.657 0.054 RESID 26 (D): N 120.181 120.181 120.017 0.164 RESID 26 (D): HA 4.931 4.931 4.907 0.024 RESID 26 (D): CA 53.596 53.596 52.673 0.923 RESID 26 (D): CB 43.635 43.635 43.122 0.513 RESID 26 (D): H 7.424 7.424 7.608 -0.184 RESID 27 (E): N 126.678 126.678 125.841 0.837 RESID 27 (E): HA 3.802 3.802 3.965 -0.163 RESID 27 (E): CA 59.190 59.190 59.171 0.019 RESID 27 (E): CB 29.759 29.759 29.364 0.395 RESID 27 (E): H 9.073 9.073 8.935 0.138 RESID 28 (H): N 118.927 118.927 118.603 0.324 RESID 28 (H): HA 4.411 4.411 4.337 0.074 RESID 28 (H): CA 58.777 58.777 57.981 0.796 RESID 28 (H): CB 27.817 27.817 30.166 -2.349 RESID 28 (H): H 8.585 8.585 7.840 0.745 RESID 29 (V): N 120.860 120.860 118.859 2.001 RESID 29 (V): HA 3.440 3.440 3.782 -0.342 RESID 29 (V): CA 66.677 66.677 64.895 1.782 RESID 29 (V): CB 31.504 31.504 30.985 0.519 RESID 29 (V): H 7.811 7.811 7.540 0.271 RESID 30 (R): N 119.042 119.042 120.053 -1.011 RESID 30 (R): HA 3.876 3.876 3.259 0.617 RESID 30 (R): CA 60.274 60.274 59.733 0.541 RESID 30 (R): CB 30.055 30.055 29.355 0.700 RESID 30 (R): H 7.919 7.919 7.337 0.582 RESID 31 (K): N 116.630 116.630 118.815 -2.185 RESID 31 (K): HA 4.126 4.126 4.053 0.073 RESID 31 (K): CA 59.585 59.585 59.375 0.210 RESID 31 (K): CB 32.463 32.463 31.753 0.710 RESID 31 (K): H 7.583 7.583 7.485 0.098 RESID 32 (V): N 118.507 118.507 120.314 -1.807 RESID 32 (V): HA 3.785 3.785 3.851 -0.066 RESID 32 (V): CA 66.099 66.099 66.280 -0.181 RESID 32 (V): CB 32.270 32.270 31.598 0.672 RESID 32 (V): H 7.576 7.576 7.282 0.294 RESID 33 (F): N 120.874 120.874 119.862 1.012 RESID 33 (F): HA 4.276 4.276 4.170 0.106 RESID 33 (F): CA 61.515 61.515 61.836 -0.321 RESID 33 (F): CB 39.353 39.353 39.032 0.321 RESID 33 (F): H 9.246 9.246 9.046 0.200 RESID 34 (D): N 119.331 119.331 120.360 -1.029 RESID 34 (D): HA 4.528 4.528 4.423 0.105 RESID 34 (D): CA 58.608 58.608 58.142 0.466 RESID 34 (D): CB 39.921 39.921 40.679 -0.758 RESID 34 (D): H 9.507 9.507 8.721 0.786 RESID 35 (E): N 118.378 118.378 119.700 -1.322 RESID 35 (E): HA 4.201 4.201 4.092 0.109 RESID 35 (E): CA 59.722 59.722 59.081 0.641 RESID 35 (E): CB 29.559 29.559 29.710 -0.151 RESID 35 (E): H 7.334 7.334 7.628 -0.294 RESID 36 (I): N 119.241 119.241 120.714 -1.473 RESID 36 (I): HA 3.443 3.443 3.549 -0.106 RESID 36 (I): CA 66.761 66.761 65.382 1.379 RESID 36 (I): CB 38.452 38.452 37.595 0.857 RESID 36 (I): H 8.054 8.054 7.713 0.341 RESID 37 (Q): N 117.541 117.541 118.682 -1.141 RESID 37 (Q): HA 4.405 4.405 3.935 0.470 RESID 37 (Q): CA 60.016 60.016 59.011 1.005 RESID 37 (Q): CB 28.383 28.383 28.724 -0.341 RESID 37 (Q): H 8.517 8.517 8.321 0.196 RESID 38 (Q): N 113.900 113.900 118.105 -4.205 RESID 38 (Q): HA 4.244 4.244 4.140 0.104 RESID 38 (Q): CA 58.522 58.522 58.308 0.214 RESID 38 (Q): CB 30.195 30.195 28.763 1.432 RESID 38 (Q): H 8.023 8.023 7.768 0.255 RESID 39 (K): N 117.850 117.850 119.740 -1.890 RESID 39 (K): HA 4.156 4.156 3.902 0.254 RESID 39 (K): CA 58.883 58.883 59.008 -0.126 RESID 39 (K): CB 32.919 32.919 32.067 0.852 RESID 39 (K): H 8.480 8.480 8.239 0.241 RESID 40 (L): N 114.726 114.726 115.814 -1.088 RESID 40 (L): HA 4.183 4.183 4.440 -0.257 RESID 40 (L): CA 54.230 54.230 54.096 0.134 RESID 40 (L): CB 41.789 41.789 42.518 -0.729 RESID 40 (L): H 8.427 8.427 7.940 0.487 RESID 41 (H): N 115.299 115.299 113.120 2.179 RESID 41 (H): HA 2.445 2.445 3.236 -0.791 RESID 41 (H): CA 53.723 53.723 56.749 -3.026 RESID 41 (H): CB 25.218 25.218 25.786 -0.568 RESID 41 (H): H 7.466 7.466 7.409 0.057 RESID 42 (C): N 116.999 116.999 111.839 5.160 RESID 42 (C): HA 5.064 5.064 4.963 0.101 RESID 42 (C): CA 53.833 53.833 56.067 -2.234 RESID 42 (C): CB 47.778 47.778 31.111 16.667 RESID 42 (C): H 8.205 8.205 7.718 0.487 RESID 43 (C): N 117.175 117.175 122.085 -4.910 RESID 43 (C): HA 5.142 5.142 5.023 0.119 RESID 43 (C): CA 54.441 54.441 58.228 -3.787 RESID 43 (C): CB 42.928 42.928 29.729 13.199 RESID 43 (C): H 9.131 9.131 8.682 0.449 RESID 44 (G): N 113.879 113.879 115.207 -1.328 RESID 44 (G): CA 43.550 43.550 45.514 -1.964 RESID 44 (G): H 8.913 8.913 8.619 0.294 RESID 45 (A): N 122.305 122.305 122.205 0.100 RESID 45 (A): HA 4.524 4.524 4.162 0.362 RESID 45 (A): CA 53.824 53.824 55.334 -1.510 RESID 45 (A): CB 18.722 18.722 19.593 -0.871 RESID 45 (A): H 9.057 9.057 8.353 0.704 RESID 46 (D): N 119.678 119.678 113.373 6.305 RESID 46 (D): HA 4.613 4.613 4.860 -0.247 RESID 46 (D): CA 57.097 57.097 54.396 2.701 RESID 46 (D): CB 42.478 42.478 43.763 -1.285 RESID 46 (D): H 9.741 9.741 8.210 1.531 RESID 47 (S): N 112.389 112.389 112.842 -0.453 RESID 47 (S): HA 4.654 4.654 4.918 -0.264 RESID 47 (S): CA 57.626 57.626 56.424 1.202 RESID 47 (S): CB 64.037 64.037 63.651 0.386 RESID 47 (S): H 7.798 7.798 8.019 -0.221 RESID 48 (P): HA 4.145 4.145 4.491 -0.346 RESID 48 (P): CA 65.130 65.130 64.177 0.953 RESID 48 (P): CB 32.347 32.347 32.166 0.181 RESID 49 (K): N 115.074 115.074 117.329 -2.255 RESID 49 (K): HA 4.217 4.217 4.112 0.105 RESID 49 (K): CA 57.299 57.299 58.216 -0.917 RESID 49 (K): CB 30.913 30.913 31.277 -0.364 RESID 49 (K): H 8.151 8.151 8.197 -0.046 RESID 50 (D): N 122.818 122.818 119.059 3.759 RESID 50 (D): HA 4.312 4.312 4.294 0.018 RESID 50 (D): CA 57.249 57.249 56.722 0.527 RESID 50 (D): CB 41.481 41.481 40.377 1.104 RESID 50 (D): H 8.149 8.149 7.741 0.408 RESID 51 (Y): N 114.312 114.312 116.526 -2.214 RESID 51 (Y): HA 4.376 4.376 4.315 0.061 RESID 51 (Y): CA 58.836 58.836 59.531 -0.695 RESID 51 (Y): CB 38.904 38.904 39.587 -0.683 RESID 51 (Y): H 7.260 7.260 7.502 -0.242 RESID 52 (G): N 109.793 109.793 107.397 2.396 RESID 52 (G): CA 45.839 45.839 45.510 0.329 RESID 52 (G): H 7.967 7.967 7.653 0.314 RESID 53 (E): N 123.571 123.571 123.537 0.034 RESID 53 (E): HA 4.202 4.202 4.508 -0.306 RESID 53 (E): CA 57.105 57.105 56.010 1.095 RESID 53 (E): CB 30.020 30.020 29.733 0.287 RESID 53 (E): H 8.788 8.788 8.719 0.069 RESID 54 (N): N 115.160 115.160 116.575 -1.415 RESID 54 (N): HA 5.222 5.222 4.928 0.294 RESID 54 (N): CA 50.964 50.964 51.289 -0.326 RESID 54 (N): CB 40.400 40.400 37.431 2.969 RESID 54 (N): H 7.853 7.853 8.070 -0.217 RESID 55 (P): HA 4.045 4.045 4.188 -0.143 RESID 55 (P): CA 61.288 61.288 61.673 -0.385 RESID 55 (P): CB 30.671 30.671 31.410 -0.739 RESID 56 (P): HA 4.533 4.533 4.296 0.237 RESID 56 (P): CA 61.694 61.694 62.012 -0.318 RESID 56 (P): CB 33.457 33.457 32.331 1.126 RESID 57 (T): N 116.449 116.449 114.517 1.932 RESID 57 (T): HA 3.832 3.832 3.895 -0.063 RESID 57 (T): CA 65.318 65.318 64.998 0.320 RESID 57 (T): CB 68.433 68.433 68.517 -0.084 RESID 57 (T): H 8.894 8.894 8.703 0.191 RESID 58 (S): N 113.767 113.767 115.911 -2.144 RESID 58 (S): HA 4.409 4.409 4.441 -0.032 RESID 58 (S): CA 59.123 59.123 60.919 -1.796 RESID 58 (S): CB 62.669 62.669 62.390 0.279 RESID 58 (S): H 7.839 7.839 8.314 -0.475 RESID 59 (C): N 117.062 117.062 122.568 -5.506 RESID 59 (C): HA 4.782 4.782 4.508 0.274 RESID 59 (C): CA 60.912 60.912 59.394 1.518 RESID 59 (C): CB 45.817 45.817 26.578 19.239 RESID 59 (C): H 7.397 7.397 7.681 -0.284 RESID 60 (S): N 112.368 112.368 111.933 0.435 RESID 60 (S): HA 4.258 4.258 4.609 -0.351 RESID 60 (S): CA 56.925 56.925 56.294 0.631 RESID 60 (S): CB 67.049 67.049 66.127 0.922 RESID 60 (S): H 7.486 7.486 7.207 0.279 RESID 61 (K): N 120.402 120.402 121.717 -1.315 RESID 61 (K): HA 4.391 4.391 4.507 -0.116 RESID 61 (K): CA 56.317 56.317 57.184 -0.868 RESID 61 (K): CB 35.944 35.944 35.132 0.812 RESID 61 (K): H 7.918 7.918 8.310 -0.392 RESID 62 (D): N 128.253 128.253 124.505 3.748 RESID 62 (D): HA 4.280 4.280 4.328 -0.048 RESID 62 (D): CA 55.699 55.699 55.386 0.313 RESID 62 (D): CB 39.522 39.522 39.331 0.191 RESID 62 (D): H 9.517 9.517 8.970 0.547 RESID 63 (G): N 103.421 103.421 104.903 -1.482 RESID 63 (G): CA 45.202 45.202 45.129 0.073 RESID 63 (G): H 8.597 8.597 8.351 0.246 RESID 64 (V): N 122.304 122.304 119.206 3.098 RESID 64 (V): HA 4.059 4.059 4.289 -0.230 RESID 64 (V): CA 61.642 61.642 60.443 1.199 RESID 64 (V): CB 33.283 33.283 34.538 -1.255 RESID 64 (V): H 7.630 7.630 7.355 0.275 RESID 65 (Q): N 126.376 126.376 124.579 1.797 RESID 65 (Q): HA 4.123 4.123 4.235 -0.112 RESID 65 (Q): CA 54.984 54.984 54.232 0.752 RESID 65 (Q): CB 30.137 30.137 30.678 -0.541 RESID 65 (Q): H 8.366 8.366 8.465 -0.099 RESID 66 (F): N 126.770 126.770 126.349 0.421 RESID 66 (F): HA 4.925 4.925 4.530 0.395 RESID 66 (F): CA 55.442 55.442 57.198 -1.756 RESID 66 (F): CB 37.592 37.592 38.420 -0.828 RESID 66 (F): H 8.606 8.606 8.416 0.190 RESID 67 (T): N 110.796 110.796 113.919 -3.123 RESID 67 (T): HA 4.378 4.378 4.439 -0.061 RESID 67 (T): CA 62.290 62.290 61.275 1.016 RESID 67 (T): CB 69.730 69.730 69.524 0.206 RESID 67 (T): H 8.105 8.105 8.531 -0.426 RESID 68 (E): N 122.415 122.415 121.791 0.624 RESID 68 (E): HA 4.636 4.636 4.629 0.007 RESID 68 (E): CA 55.269 55.269 55.000 0.269 RESID 68 (E): CB 32.089 32.089 33.042 -0.953 RESID 68 (E): H 8.171 8.171 8.045 0.126 RESID 69 (G): N 109.155 109.155 108.758 0.397 RESID 69 (G): CA 44.361 44.361 45.070 -0.709 RESID 69 (G): H 8.870 8.870 8.648 0.222 RESID 70 (C): N 116.376 116.376 118.775 -2.399 RESID 70 (C): HA 4.445 4.445 4.625 -0.180 RESID 70 (C): CA 56.449 56.449 60.125 -3.676 RESID 70 (C): CB 41.791 41.791 28.365 13.426 RESID 70 (C): H 8.335 8.335 8.247 0.088 RESID 71 (I): N 121.812 121.812 121.142 0.670 RESID 71 (I): HA 3.519 3.519 3.605 -0.086 RESID 71 (I): CA 66.807 66.807 65.885 0.923 RESID 71 (I): CB 36.826 36.826 37.426 -0.600 RESID 71 (I): H 9.129 9.129 8.690 0.439 RESID 72 (K): N 121.424 121.424 118.643 2.781 RESID 72 (K): HA 4.015 4.015 4.146 -0.131 RESID 72 (K): CA 59.203 59.203 58.935 0.267 RESID 72 (K): CB 32.083 32.083 31.882 0.201 RESID 72 (K): H 8.179 8.179 8.435 -0.256 RESID 73 (K): N 115.131 115.131 119.886 -4.755 RESID 73 (K): HA 4.183 4.183 4.136 0.047 RESID 73 (K): CA 57.742 57.742 58.679 -0.937 RESID 73 (K): CB 32.182 32.182 32.238 -0.056 RESID 73 (K): H 7.287 7.287 7.685 -0.398 RESID 74 (V): N 117.637 117.637 115.872 1.765 RESID 74 (V): HA 3.632 3.632 3.690 -0.058 RESID 74 (V): CA 65.939 65.939 66.249 -0.310 RESID 74 (V): CB 31.432 31.432 31.253 0.179 RESID 74 (V): H 8.398 8.398 8.385 0.013 RESID 75 (S): N 117.090 117.090 115.862 1.228 RESID 75 (S): HA 4.144 4.144 4.184 -0.040 RESID 75 (S): CA 61.816 61.816 61.338 0.478 RESID 75 (S): CB 62.840 62.840 62.481 0.359 RESID 75 (S): H 8.249 8.249 7.784 0.465 RESID 76 (D): N 121.102 121.102 123.080 -1.978 RESID 76 (D): HA 4.476 4.476 4.376 0.100 RESID 76 (D): CA 56.417 56.417 57.464 -1.047 RESID 76 (D): CB 40.436 40.436 40.806 -0.369 RESID 76 (D): H 8.240 8.240 7.641 0.599 RESID 77 (L): N 119.967 119.967 116.152 3.815 RESID 77 (L): HA 4.211 4.211 4.242 -0.031 RESID 77 (L): CA 56.660 56.660 57.552 -0.892 RESID 77 (L): CB 42.216 42.216 41.895 0.321 RESID 77 (L): H 7.728 7.728 7.544 0.184 RESID 78 (S): N 113.729 113.729 114.394 -0.665 RESID 78 (S): HA 4.379 4.379 4.277 0.102 RESID 78 (S): CA 59.286 59.286 60.787 -1.501 RESID 78 (S): CB 63.761 63.761 63.866 -0.105 RESID 78 (S): H 7.873 7.873 7.648 0.225 RESID 79 (K): N 121.616 121.616 118.396 3.220 RESID 79 (K): HA 4.288 4.288 4.365 -0.077 RESID 79 (K): CA 56.416 56.416 56.649 -0.233 RESID 79 (K): CB 32.842 32.842 32.983 -0.141 RESID 79 (K): H 7.741 7.741 8.078 -0.337 RESID 80 (A): N 124.562 124.562 124.255 0.307 RESID 80 (A): HA 4.274 4.274 4.068 0.206 RESID 80 (A): CA 52.613 52.613 53.198 -0.585 RESID 80 (A): CB 19.270 19.270 18.983 0.287 RESID 80 (A): H 8.044 8.044 7.650 0.394 N HA C CA CB H RESID 3 (N): -2.860 -0.016 ----- -0.294 -0.685 0.073 RESID 4 (E): -3.721 -0.204 ----- 0.663 0.933 -0.411 RESID 5 (K): 2.315 -0.116 ----- 1.708 0.320 0.328 RESID 6 (P): ----- -0.092 ----- 0.968 -0.205 ----- RESID 7 (K): 1.426 -0.101 ----- 0.594 0.398 0.182 RESID 8 (V): -2.987 -0.238 ----- 1.327 -2.504 -0.390 RESID 9 (K): 0.445 0.082 ----- -1.651 0.503 -0.252 RESID 10 (K): 5.545 0.001 ----- -0.753 1.149 -0.066 RESID 11 (H): 0.670 0.208 ----- -1.379 0.142 0.883 RESID 12 (I): 2.864 0.306 ----- -2.188 0.783 0.690 RESID 13 (T): 2.239 0.010 ----- -1.490 0.353 0.006 RESID 14 (S): -1.054 0.130 ----- -1.976 0.421 0.615 RESID 15 (A): 0.176 0.184 ----- -0.094 0.469 0.243 RESID 16 (L): -3.260 -0.039 ----- -0.550 -0.264 -0.090 RESID 17 (K): 1.572 -0.098 ----- -0.429 0.084 0.204 RESID 18 (K): -1.726 -0.017 ----- 1.241 0.185 0.104 RESID 19 (L): -3.261 0.138 ----- -0.495 0.050 -0.654 RESID 20 (V): 1.880 0.072 ----- 0.881 -0.711 0.072 RESID 21 (D): -0.374 0.008 ----- 0.615 -0.168 0.138 RESID 22 (K): -0.495 -0.008 ----- 1.390 1.866 -0.157 RESID 23 (Y): 0.507 -0.398 ----- 1.234 1.434 0.527 RESID 24 (R): -5.267 -0.272 ----- 1.150 0.347 -0.043 RESID 25 (N): -3.871 0.280 ----- -1.250 0.670 0.054 RESID 26 (D): 0.164 0.024 ----- 0.923 0.513 -0.184 RESID 27 (E): 0.837 -0.163 ----- 0.019 0.395 0.138 RESID 28 (H): 0.324 0.074 ----- 0.796 -2.349 0.745 RESID 29 (V): 2.001 -0.342 ----- 1.782 0.519 0.271 RESID 30 (R): -1.011 0.617 ----- 0.541 0.700 0.582 RESID 31 (K): -2.185 0.073 ----- 0.210 0.710 0.098 RESID 32 (V): -1.807 -0.066 ----- -0.181 0.672 0.294 RESID 33 (F): 1.012 0.106 ----- -0.321 0.321 0.200 RESID 34 (D): -1.029 0.105 ----- 0.466 -0.758 0.786 RESID 35 (E): -1.322 0.109 ----- 0.641 -0.151 -0.294 RESID 36 (I): -1.473 -0.106 ----- 1.379 0.857 0.341 RESID 37 (Q): -1.141 0.470 ----- 1.005 -0.341 0.196 RESID 38 (Q): -4.205 0.104 ----- 0.214 1.432 0.255 RESID 39 (K): -1.890 0.254 ----- -0.126 0.852 0.241 RESID 40 (L): -1.088 -0.257 ----- 0.134 -0.729 0.487 RESID 41 (H): 2.179 -0.791 ----- -3.026 -0.568 0.057 RESID 42 (C): 5.160 0.101 ----- -2.234 16.667 0.487 RESID 43 (C): -4.910 0.119 ----- -3.787 13.199 0.449 RESID 44 (G): -1.328 ----- ----- -1.964 ----- 0.294 RESID 45 (A): 0.100 0.362 ----- -1.510 -0.871 0.704 RESID 46 (D): 6.305 -0.247 ----- 2.701 -1.285 1.531 RESID 47 (S): -0.453 -0.264 ----- 1.202 0.386 -0.221 RESID 48 (P): ----- -0.346 ----- 0.953 0.181 ----- RESID 49 (K): -2.255 0.105 ----- -0.917 -0.364 -0.046 RESID 50 (D): 3.759 0.018 ----- 0.527 1.104 0.408 RESID 51 (Y): -2.214 0.061 ----- -0.695 -0.683 -0.242 RESID 52 (G): 2.396 ----- ----- 0.329 ----- 0.314 RESID 53 (E): 0.034 -0.306 ----- 1.095 0.287 0.069 RESID 54 (N): -1.415 0.294 ----- -0.326 2.969 -0.217 RESID 55 (P): ----- -0.143 ----- -0.385 -0.739 ----- RESID 56 (P): ----- 0.237 ----- -0.318 1.126 ----- RESID 57 (T): 1.932 -0.063 ----- 0.320 -0.084 0.191 RESID 58 (S): -2.144 -0.032 ----- -1.796 0.279 -0.475 RESID 59 (C): -5.506 0.274 ----- 1.518 19.239 -0.284 RESID 60 (S): 0.435 -0.351 ----- 0.631 0.922 0.279 RESID 61 (K): -1.315 -0.116 ----- -0.868 0.812 -0.392 RESID 62 (D): 3.748 -0.048 ----- 0.313 0.191 0.547 RESID 63 (G): -1.482 ----- ----- 0.073 ----- 0.246 RESID 64 (V): 3.098 -0.230 ----- 1.199 -1.255 0.275 RESID 65 (Q): 1.797 -0.112 ----- 0.752 -0.541 -0.099 RESID 66 (F): 0.421 0.395 ----- -1.756 -0.828 0.190 RESID 67 (T): -3.123 -0.061 ----- 1.016 0.206 -0.426 RESID 68 (E): 0.624 0.007 ----- 0.269 -0.953 0.126 RESID 69 (G): 0.397 ----- ----- -0.709 ----- 0.222 RESID 70 (C): -2.399 -0.180 ----- -3.676 13.426 0.088 RESID 71 (I): 0.670 -0.086 ----- 0.923 -0.600 0.439 RESID 72 (K): 2.781 -0.131 ----- 0.267 0.201 -0.256 RESID 73 (K): -4.755 0.047 ----- -0.937 -0.056 -0.398 RESID 74 (V): 1.765 -0.058 ----- -0.310 0.179 0.013 RESID 75 (S): 1.228 -0.040 ----- 0.478 0.359 0.465 RESID 76 (D): -1.978 0.100 ----- -1.047 -0.369 0.599 RESID 77 (L): 3.815 -0.031 ----- -0.892 0.321 0.184 RESID 78 (S): -0.665 0.102 ----- -1.501 -0.105 0.225 RESID 79 (K): 3.220 -0.077 ----- -0.233 -0.141 -0.337 RESID 80 (A): 0.307 0.206 ----- -0.585 0.287 0.394 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 75 Average Difference: 0.167 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 83 Average Difference: -0.001 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 79 Average Difference: 0.099 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 3.749 ppm Count: 75 Average Difference: -0.954 +/- 3.650 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 75 Average Difference: -0.162 +/- 0.371 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 116.608 -0.954 RESID 2 (S): HA 4.496 4.496 4.545 -0.049 RESID 2 (S): CA 58.438 58.438 57.474 0.964 RESID 2 (S): CB 63.859 63.859 64.113 -0.254 RESID 2 (S): H 8.716 8.716 8.011 0.705 RESID 3 (N): N 120.885 120.885 121.469 -0.584 RESID 3 (N): HA 4.728 4.728 4.604 0.124 RESID 3 (N): CA 53.319 53.319 53.809 -0.490 RESID 3 (N): CB 38.647 38.647 38.486 0.161 RESID 3 (N): H 8.703 8.703 8.158 0.545 RESID 4 (E): N 120.920 120.920 124.192 -3.272 RESID 4 (E): HA 4.272 4.272 4.393 -0.121 RESID 4 (E): CA 56.434 56.434 56.003 0.431 RESID 4 (E): CB 30.469 30.469 29.854 0.615 RESID 4 (E): H 8.261 8.261 8.363 -0.102 RESID 5 (K): N 124.113 124.113 120.740 3.373 RESID 5 (K): HA 4.548 4.548 4.648 -0.100 RESID 5 (K): CA 54.630 54.630 53.193 1.437 RESID 5 (K): CB 32.094 32.094 32.149 -0.055 RESID 5 (K): H 8.452 8.452 7.769 0.683 RESID 6 (P): HA 4.382 4.382 4.410 -0.028 RESID 6 (P): CA 63.366 63.366 62.296 1.070 RESID 6 (P): CB 32.133 32.133 32.524 -0.391 RESID 7 (K): N 121.721 121.721 120.368 1.353 RESID 7 (K): HA 4.282 4.282 4.320 -0.038 RESID 7 (K): CA 56.580 56.580 55.285 1.295 RESID 7 (K): CB 32.989 32.989 32.260 0.729 RESID 7 (K): H 8.449 8.449 8.275 0.174 RESID 8 (V): N 121.294 121.294 124.401 -3.107 RESID 8 (V): HA 4.030 4.030 4.253 -0.223 RESID 8 (V): CA 62.751 62.751 61.015 1.736 RESID 8 (V): CB 32.778 32.778 34.046 -1.268 RESID 8 (V): H 8.062 8.062 8.375 -0.313 RESID 9 (K): N 125.108 125.108 125.659 -0.551 RESID 9 (K): HA 4.201 4.201 4.119 0.082 RESID 9 (K): CA 57.275 57.275 58.829 -1.554 RESID 9 (K): CB 32.882 32.882 32.174 0.708 RESID 9 (K): H 8.429 8.429 8.797 -0.368 RESID 10 (K): N 122.428 122.428 117.882 4.546 RESID 10 (K): HA 4.200 4.200 4.412 -0.212 RESID 10 (K): CA 57.424 57.424 55.826 1.598 RESID 10 (K): CB 32.908 32.908 31.358 1.550 RESID 10 (K): H 8.322 8.322 8.343 -0.021 RESID 11 (H): N 119.909 119.909 120.661 -0.752 RESID 11 (H): HA 4.611 4.611 4.482 0.129 RESID 11 (H): CA 56.994 56.994 58.589 -1.595 RESID 11 (H): CB 29.609 29.609 30.112 -0.503 RESID 11 (H): H 8.402 8.402 7.862 0.540 RESID 12 (I): N 121.819 121.819 119.377 2.442 RESID 12 (I): HA 3.859 3.859 3.611 0.248 RESID 12 (I): CA 63.365 63.365 65.885 -2.520 RESID 12 (I): CB 38.355 38.355 37.425 0.930 RESID 12 (I): H 8.152 8.152 7.470 0.682 RESID 13 (T): N 116.420 116.420 113.072 3.348 RESID 13 (T): HA 3.933 3.933 3.913 0.020 RESID 13 (T): CA 64.847 64.847 66.373 -1.526 RESID 13 (T): CB 68.899 68.899 68.178 0.721 RESID 13 (T): H 8.095 8.095 8.431 -0.336 RESID 14 (S): N 116.367 116.367 116.908 -0.541 RESID 14 (S): HA 4.230 4.230 4.185 0.045 RESID 14 (S): CA 60.111 60.111 61.406 -1.294 RESID 14 (S): CB 63.317 63.317 62.861 0.456 RESID 14 (S): H 8.111 8.111 7.634 0.477 RESID 15 (A): N 124.756 124.756 124.782 -0.026 RESID 15 (A): HA 4.130 4.130 3.923 0.207 RESID 15 (A): CA 54.838 54.838 55.041 -0.203 RESID 15 (A): CB 18.765 18.765 18.133 0.632 RESID 15 (A): H 8.248 8.248 8.246 0.002 RESID 16 (L): N 116.067 116.067 119.152 -3.085 RESID 16 (L): HA 4.039 4.039 4.071 -0.032 RESID 16 (L): CA 57.875 57.875 58.446 -0.571 RESID 16 (L): CB 41.392 41.392 41.724 -0.332 RESID 16 (L): H 8.188 8.188 8.317 -0.129 RESID 17 (K): N 119.021 119.021 117.393 1.628 RESID 17 (K): HA 3.829 3.829 3.889 -0.060 RESID 17 (K): CA 58.926 58.926 59.823 -0.897 RESID 17 (K): CB 31.963 31.963 32.050 -0.087 RESID 17 (K): H 7.870 7.870 7.514 0.356 RESID 18 (K): N 117.677 117.677 119.067 -1.390 RESID 18 (K): HA 4.111 4.111 4.104 0.007 RESID 18 (K): CA 58.704 58.704 57.888 0.816 RESID 18 (K): CB 32.220 32.220 31.936 0.284 RESID 18 (K): H 7.598 7.598 7.265 0.333 RESID 19 (L): N 117.430 117.430 121.004 -3.574 RESID 19 (L): HA 4.075 4.075 3.873 0.202 RESID 19 (L): CA 57.521 57.521 57.979 -0.458 RESID 19 (L): CB 41.955 41.955 41.937 0.018 RESID 19 (L): H 7.594 7.594 8.122 -0.528 RESID 20 (V): N 118.252 118.252 115.061 3.191 RESID 20 (V): HA 3.363 3.363 3.322 0.041 RESID 20 (V): CA 66.046 66.046 65.064 0.982 RESID 20 (V): CB 31.156 31.156 31.968 -0.812 RESID 20 (V): H 7.662 7.662 7.550 0.112 RESID 21 (D): N 119.557 119.557 120.114 -0.557 RESID 21 (D): HA 4.470 4.470 4.455 0.015 RESID 21 (D): CA 56.646 56.646 56.171 0.475 RESID 21 (D): CB 40.915 40.915 41.129 -0.214 RESID 21 (D): H 7.645 7.645 7.498 0.147 RESID 22 (K): N 117.493 117.493 118.360 -0.867 RESID 22 (K): HA 4.555 4.555 4.549 0.006 RESID 22 (K): CA 56.271 56.271 54.882 1.389 RESID 22 (K): CB 33.805 33.805 31.828 1.976 RESID 22 (K): H 7.782 7.782 8.027 -0.245 RESID 23 (Y): N 121.877 121.877 121.527 0.350 RESID 23 (Y): HA 3.699 3.699 4.112 -0.413 RESID 23 (Y): CA 63.376 63.376 61.880 1.496 RESID 23 (Y): CB 40.332 40.332 38.982 1.350 RESID 23 (Y): H 7.738 7.738 7.241 0.497 RESID 24 (R): N 111.739 111.739 117.139 -5.400 RESID 24 (R): HA 4.142 4.142 4.408 -0.266 RESID 24 (R): CA 57.874 57.874 56.137 1.737 RESID 24 (R): CB 29.799 29.799 29.454 0.344 RESID 24 (R): H 8.577 8.577 8.609 -0.032 RESID 25 (N): N 113.359 113.359 116.844 -3.485 RESID 25 (N): HA 5.020 5.020 4.774 0.246 RESID 25 (N): CA 53.315 53.315 54.366 -1.051 RESID 25 (N): CB 40.874 40.874 40.490 0.384 RESID 25 (N): H 7.711 7.711 7.664 0.047 RESID 26 (D): N 120.181 120.181 119.699 0.482 RESID 26 (D): HA 4.931 4.931 4.872 0.059 RESID 26 (D): CA 53.596 53.596 53.166 0.430 RESID 26 (D): CB 43.635 43.635 43.263 0.372 RESID 26 (D): H 7.424 7.424 7.784 -0.360 RESID 27 (E): N 126.678 126.678 125.201 1.477 RESID 27 (E): HA 3.802 3.802 3.914 -0.112 RESID 27 (E): CA 59.190 59.190 59.566 -0.377 RESID 27 (E): CB 29.759 29.759 29.517 0.242 RESID 27 (E): H 9.073 9.073 8.898 0.175 RESID 28 (H): N 118.927 118.927 119.089 -0.162 RESID 28 (H): HA 4.411 4.411 4.318 0.093 RESID 28 (H): CA 58.777 58.777 58.304 0.473 RESID 28 (H): CB 27.817 27.817 29.906 -2.089 RESID 28 (H): H 8.585 8.585 8.500 0.085 RESID 29 (V): N 120.860 120.860 117.961 2.899 RESID 29 (V): HA 3.440 3.440 3.838 -0.398 RESID 29 (V): CA 66.677 66.677 65.366 1.311 RESID 29 (V): CB 31.504 31.504 31.156 0.348 RESID 29 (V): H 7.811 7.811 7.430 0.381 RESID 30 (R): N 119.042 119.042 120.116 -1.074 RESID 30 (R): HA 3.876 3.876 3.427 0.449 RESID 30 (R): CA 60.274 60.274 59.721 0.553 RESID 30 (R): CB 30.055 30.055 29.448 0.607 RESID 30 (R): H 7.919 7.919 7.689 0.230 RESID 31 (K): N 116.630 116.630 118.855 -2.225 RESID 31 (K): HA 4.126 4.126 4.052 0.074 RESID 31 (K): CA 59.585 59.585 59.296 0.289 RESID 31 (K): CB 32.463 32.463 31.800 0.663 RESID 31 (K): H 7.583 7.583 7.635 -0.052 RESID 32 (V): N 118.507 118.507 120.766 -2.259 RESID 32 (V): HA 3.785 3.785 3.762 0.023 RESID 32 (V): CA 66.099 66.099 66.255 -0.156 RESID 32 (V): CB 32.270 32.270 32.090 0.180 RESID 32 (V): H 7.576 7.576 7.305 0.271 RESID 33 (F): N 120.874 120.874 119.823 1.051 RESID 33 (F): HA 4.276 4.276 4.198 0.078 RESID 33 (F): CA 61.515 61.515 61.437 0.078 RESID 33 (F): CB 39.353 39.353 39.128 0.225 RESID 33 (F): H 9.246 9.246 8.831 0.415 RESID 34 (D): N 119.331 119.331 120.332 -1.001 RESID 34 (D): HA 4.528 4.528 4.429 0.099 RESID 34 (D): CA 58.608 58.608 58.024 0.584 RESID 34 (D): CB 39.921 39.921 40.716 -0.795 RESID 34 (D): H 9.507 9.507 8.692 0.815 RESID 35 (E): N 118.378 118.378 119.740 -1.362 RESID 35 (E): HA 4.201 4.201 4.083 0.118 RESID 35 (E): CA 59.722 59.722 58.979 0.743 RESID 35 (E): CB 29.559 29.559 29.700 -0.141 RESID 35 (E): H 7.334 7.334 7.634 -0.300 RESID 36 (I): N 119.241 119.241 120.653 -1.412 RESID 36 (I): HA 3.443 3.443 3.534 -0.091 RESID 36 (I): CA 66.761 66.761 65.398 1.363 RESID 36 (I): CB 38.452 38.452 37.543 0.909 RESID 36 (I): H 8.054 8.054 7.644 0.410 RESID 37 (Q): N 117.541 117.541 118.577 -1.036 RESID 37 (Q): HA 4.405 4.405 3.920 0.485 RESID 37 (Q): CA 60.016 60.016 59.006 1.010 RESID 37 (Q): CB 28.383 28.383 28.709 -0.326 RESID 37 (Q): H 8.517 8.517 8.171 0.346 RESID 38 (Q): N 113.900 113.900 118.193 -4.293 RESID 38 (Q): HA 4.244 4.244 4.132 0.112 RESID 38 (Q): CA 58.522 58.522 58.304 0.218 RESID 38 (Q): CB 30.195 30.195 28.751 1.444 RESID 38 (Q): H 8.023 8.023 7.732 0.291 RESID 39 (K): N 117.850 117.850 119.668 -1.818 RESID 39 (K): HA 4.156 4.156 3.896 0.260 RESID 39 (K): CA 58.883 58.883 59.002 -0.119 RESID 39 (K): CB 32.919 32.919 32.036 0.883 RESID 39 (K): H 8.480 8.480 8.242 0.238 RESID 40 (L): N 114.726 114.726 115.948 -1.222 RESID 40 (L): HA 4.183 4.183 4.357 -0.174 RESID 40 (L): CA 54.230 54.230 54.472 -0.242 RESID 40 (L): CB 41.789 41.789 42.551 -0.762 RESID 40 (L): H 8.427 8.427 7.811 0.616 RESID 41 (H): N 115.299 115.299 112.966 2.333 RESID 41 (H): HA 2.445 2.445 3.210 -0.765 RESID 41 (H): CA 53.723 53.723 56.449 -2.726 RESID 41 (H): CB 25.218 25.218 25.872 -0.654 RESID 41 (H): H 7.466 7.466 7.325 0.141 RESID 42 (C): N 116.999 116.999 111.416 5.583 RESID 42 (C): HA 5.064 5.064 4.854 0.210 RESID 42 (C): CA 53.833 53.833 56.166 -2.333 RESID 42 (C): CB 47.778 47.778 31.243 16.535 RESID 42 (C): H 8.205 8.205 7.770 0.435 RESID 43 (C): N 117.175 117.175 122.031 -4.856 RESID 43 (C): HA 5.142 5.142 5.063 0.079 RESID 43 (C): CA 54.441 54.441 58.227 -3.786 RESID 43 (C): CB 42.928 42.928 29.785 13.143 RESID 43 (C): H 9.131 9.131 8.418 0.713 RESID 44 (G): N 113.879 113.879 115.275 -1.396 RESID 44 (G): CA 43.550 43.550 45.498 -1.948 RESID 44 (G): H 8.913 8.913 8.629 0.284 RESID 45 (A): N 122.305 122.305 122.395 -0.090 RESID 45 (A): HA 4.524 4.524 4.159 0.365 RESID 45 (A): CA 53.824 53.824 55.198 -1.374 RESID 45 (A): CB 18.722 18.722 19.651 -0.929 RESID 45 (A): H 9.057 9.057 8.264 0.793 RESID 46 (D): N 119.678 119.678 113.683 5.995 RESID 46 (D): HA 4.613 4.613 5.001 -0.388 RESID 46 (D): CA 57.097 57.097 54.233 2.864 RESID 46 (D): CB 42.478 42.478 43.951 -1.473 RESID 46 (D): H 9.741 9.741 8.145 1.596 RESID 47 (S): N 112.389 112.389 112.375 0.014 RESID 47 (S): HA 4.654 4.654 4.848 -0.194 RESID 47 (S): CA 57.626 57.626 56.541 1.085 RESID 47 (S): CB 64.037 64.037 62.767 1.270 RESID 47 (S): H 7.798 7.798 7.586 0.212 RESID 48 (P): HA 4.145 4.145 4.534 -0.389 RESID 48 (P): CA 65.130 65.130 64.647 0.482 RESID 48 (P): CB 32.347 32.347 32.157 0.190 RESID 49 (K): N 115.074 115.074 116.441 -1.367 RESID 49 (K): HA 4.217 4.217 4.078 0.139 RESID 49 (K): CA 57.299 57.299 58.325 -1.026 RESID 49 (K): CB 30.913 30.913 30.644 0.269 RESID 49 (K): H 8.151 8.151 8.215 -0.064 RESID 50 (D): N 122.818 122.818 119.288 3.530 RESID 50 (D): HA 4.312 4.312 4.312 0.000 RESID 50 (D): CA 57.249 57.249 56.355 0.894 RESID 50 (D): CB 41.481 41.481 40.346 1.135 RESID 50 (D): H 8.149 8.149 7.660 0.489 RESID 51 (Y): N 114.312 114.312 116.304 -1.992 RESID 51 (Y): HA 4.376 4.376 4.371 0.005 RESID 51 (Y): CA 58.836 58.836 59.339 -0.503 RESID 51 (Y): CB 38.904 38.904 39.761 -0.857 RESID 51 (Y): H 7.260 7.260 7.610 -0.350 RESID 52 (G): N 109.793 109.793 107.533 2.260 RESID 52 (G): CA 45.839 45.839 45.551 0.288 RESID 52 (G): H 7.967 7.967 7.505 0.462 RESID 53 (E): N 123.571 123.571 123.007 0.564 RESID 53 (E): HA 4.202 4.202 4.548 -0.346 RESID 53 (E): CA 57.105 57.105 56.169 0.937 RESID 53 (E): CB 30.020 30.020 29.900 0.120 RESID 53 (E): H 8.788 8.788 8.606 0.182 RESID 54 (N): N 115.160 115.160 118.940 -3.780 RESID 54 (N): HA 5.222 5.222 4.930 0.292 RESID 54 (N): CA 50.964 50.964 52.284 -1.320 RESID 54 (N): CB 40.400 40.400 39.456 0.944 RESID 54 (N): H 7.853 7.853 8.349 -0.496 RESID 55 (P): HA 4.045 4.045 4.238 -0.193 RESID 55 (P): CA 61.288 61.288 61.495 -0.207 RESID 55 (P): CB 30.671 30.671 31.294 -0.623 RESID 56 (P): HA 4.533 4.533 4.298 0.235 RESID 56 (P): CA 61.694 61.694 62.088 -0.394 RESID 56 (P): CB 33.457 33.457 32.274 1.183 RESID 57 (T): N 116.449 116.449 114.720 1.729 RESID 57 (T): HA 3.832 3.832 3.913 -0.081 RESID 57 (T): CA 65.318 65.318 65.620 -0.302 RESID 57 (T): CB 68.433 68.433 68.763 -0.330 RESID 57 (T): H 8.894 8.894 8.792 0.102 RESID 58 (S): N 113.767 113.767 115.861 -2.094 RESID 58 (S): HA 4.409 4.409 4.450 -0.041 RESID 58 (S): CA 59.123 59.123 60.521 -1.398 RESID 58 (S): CB 62.669 62.669 61.961 0.708 RESID 58 (S): H 7.839 7.839 8.347 -0.508 RESID 59 (C): N 117.062 117.062 122.298 -5.236 RESID 59 (C): HA 4.782 4.782 4.535 0.247 RESID 59 (C): CA 60.912 60.912 59.326 1.586 RESID 59 (C): CB 45.817 45.817 26.439 19.378 RESID 59 (C): H 7.397 7.397 7.650 -0.253 RESID 60 (S): N 112.368 112.368 112.149 0.219 RESID 60 (S): HA 4.258 4.258 4.627 -0.369 RESID 60 (S): CA 56.925 56.925 56.333 0.592 RESID 60 (S): CB 67.049 67.049 66.149 0.900 RESID 60 (S): H 7.486 7.486 7.238 0.248 RESID 61 (K): N 120.402 120.402 122.675 -2.273 RESID 61 (K): HA 4.391 4.391 4.586 -0.195 RESID 61 (K): CA 56.317 56.317 57.341 -1.024 RESID 61 (K): CB 35.944 35.944 35.218 0.726 RESID 61 (K): H 7.918 7.918 8.237 -0.319 RESID 62 (D): N 128.253 128.253 124.682 3.571 RESID 62 (D): HA 4.280 4.280 4.350 -0.070 RESID 62 (D): CA 55.699 55.699 55.152 0.547 RESID 62 (D): CB 39.522 39.522 40.220 -0.698 RESID 62 (D): H 9.517 9.517 8.935 0.582 RESID 63 (G): N 103.421 103.421 104.799 -1.378 RESID 63 (G): CA 45.202 45.202 45.276 -0.074 RESID 63 (G): H 8.597 8.597 8.389 0.208 RESID 64 (V): N 122.304 122.304 118.966 3.338 RESID 64 (V): HA 4.059 4.059 4.285 -0.226 RESID 64 (V): CA 61.642 61.642 60.407 1.235 RESID 64 (V): CB 33.283 33.283 34.536 -1.253 RESID 64 (V): H 7.630 7.630 7.166 0.464 RESID 65 (Q): N 126.376 126.376 124.368 2.008 RESID 65 (Q): HA 4.123 4.123 4.251 -0.128 RESID 65 (Q): CA 54.984 54.984 54.219 0.764 RESID 65 (Q): CB 30.137 30.137 30.808 -0.672 RESID 65 (Q): H 8.366 8.366 8.471 -0.105 RESID 66 (F): N 126.770 126.770 126.389 0.381 RESID 66 (F): HA 4.925 4.925 4.550 0.375 RESID 66 (F): CA 55.442 55.442 56.870 -1.428 RESID 66 (F): CB 37.592 37.592 38.030 -0.438 RESID 66 (F): H 8.606 8.606 8.317 0.289 RESID 67 (T): N 110.796 110.796 113.889 -3.093 RESID 67 (T): HA 4.378 4.378 4.467 -0.089 RESID 67 (T): CA 62.290 62.290 61.430 0.860 RESID 67 (T): CB 69.730 69.730 69.120 0.610 RESID 67 (T): H 8.105 8.105 8.584 -0.479 RESID 68 (E): N 122.415 122.415 121.195 1.220 RESID 68 (E): HA 4.636 4.636 4.652 -0.016 RESID 68 (E): CA 55.269 55.269 54.738 0.531 RESID 68 (E): CB 32.089 32.089 32.891 -0.802 RESID 68 (E): H 8.171 8.171 8.022 0.149 RESID 69 (G): N 109.155 109.155 107.582 1.573 RESID 69 (G): CA 44.361 44.361 44.085 0.276 RESID 69 (G): H 8.870 8.870 8.530 0.340 RESID 70 (C): N 116.376 116.376 118.998 -2.622 RESID 70 (C): HA 4.445 4.445 4.668 -0.223 RESID 70 (C): CA 56.449 56.449 59.834 -3.385 RESID 70 (C): CB 41.791 41.791 28.553 13.238 RESID 70 (C): H 8.335 8.335 8.415 -0.080 RESID 71 (I): N 121.812 121.812 121.055 0.757 RESID 71 (I): HA 3.519 3.519 3.553 -0.034 RESID 71 (I): CA 66.807 66.807 66.180 0.627 RESID 71 (I): CB 36.826 36.826 37.626 -0.800 RESID 71 (I): H 9.129 9.129 8.669 0.460 RESID 72 (K): N 121.424 121.424 118.728 2.696 RESID 72 (K): HA 4.015 4.015 4.123 -0.108 RESID 72 (K): CA 59.203 59.203 59.602 -0.399 RESID 72 (K): CB 32.083 32.083 32.261 -0.178 RESID 72 (K): H 8.179 8.179 8.383 -0.204 RESID 73 (K): N 115.131 115.131 120.213 -5.082 RESID 73 (K): HA 4.183 4.183 4.042 0.141 RESID 73 (K): CA 57.742 57.742 59.349 -1.607 RESID 73 (K): CB 32.182 32.182 32.003 0.179 RESID 73 (K): H 7.287 7.287 7.727 -0.440 RESID 74 (V): N 117.637 117.637 116.113 1.524 RESID 74 (V): HA 3.632 3.632 3.731 -0.099 RESID 74 (V): CA 65.939 65.939 66.489 -0.550 RESID 74 (V): CB 31.432 31.432 30.538 0.894 RESID 74 (V): H 8.398 8.398 8.579 -0.181 RESID 75 (S): N 117.090 117.090 115.350 1.740 RESID 75 (S): HA 4.144 4.144 4.185 -0.041 RESID 75 (S): CA 61.816 61.816 61.390 0.426 RESID 75 (S): CB 62.840 62.840 63.029 -0.189 RESID 75 (S): H 8.249 8.249 7.628 0.621 RESID 76 (D): N 121.102 121.102 122.764 -1.662 RESID 76 (D): HA 4.476 4.476 4.380 0.096 RESID 76 (D): CA 56.417 56.417 57.255 -0.838 RESID 76 (D): CB 40.436 40.436 41.043 -0.607 RESID 76 (D): H 8.240 8.240 7.866 0.374 RESID 77 (L): N 119.967 119.967 117.254 2.713 RESID 77 (L): HA 4.211 4.211 4.228 -0.017 RESID 77 (L): CA 56.660 56.660 57.553 -0.893 RESID 77 (L): CB 42.216 42.216 41.587 0.629 RESID 77 (L): H 7.728 7.728 7.643 0.085 RESID 78 (S): N 113.729 113.729 115.756 -2.027 RESID 78 (S): HA 4.379 4.379 4.111 0.268 RESID 78 (S): CA 59.286 59.286 61.092 -1.806 RESID 78 (S): CB 63.761 63.761 63.134 0.627 RESID 78 (S): H 7.873 7.873 7.744 0.129 RESID 79 (K): N 121.616 121.616 120.751 0.865 RESID 79 (K): HA 4.288 4.288 4.189 0.099 RESID 79 (K): CA 56.416 56.416 56.881 -0.465 RESID 79 (K): CB 32.842 32.842 33.031 -0.189 RESID 79 (K): H 7.741 7.741 7.632 0.109 RESID 80 (A): N 124.562 124.562 122.836 1.726 RESID 80 (A): HA 4.274 4.274 4.236 0.038 RESID 80 (A): CA 52.613 52.613 52.959 -0.346 RESID 80 (A): CB 19.270 19.270 19.698 -0.428 RESID 80 (A): H 8.044 8.044 7.560 0.484 N HA C CA CB H RESID 3 (N): -0.584 0.124 ----- -0.490 0.161 0.545 RESID 4 (E): -3.272 -0.121 ----- 0.431 0.615 -0.102 RESID 5 (K): 3.373 -0.100 ----- 1.437 -0.055 0.683 RESID 6 (P): ----- -0.028 ----- 1.070 -0.391 ----- RESID 7 (K): 1.353 -0.038 ----- 1.295 0.729 0.174 RESID 8 (V): -3.107 -0.223 ----- 1.736 -1.268 -0.313 RESID 9 (K): -0.551 0.082 ----- -1.554 0.708 -0.368 RESID 10 (K): 4.546 -0.212 ----- 1.598 1.550 -0.021 RESID 11 (H): -0.752 0.129 ----- -1.595 -0.503 0.540 RESID 12 (I): 2.442 0.248 ----- -2.520 0.930 0.682 RESID 13 (T): 3.348 0.020 ----- -1.526 0.721 -0.336 RESID 14 (S): -0.541 0.045 ----- -1.294 0.456 0.477 RESID 15 (A): -0.026 0.207 ----- -0.203 0.632 0.002 RESID 16 (L): -3.085 -0.032 ----- -0.571 -0.332 -0.129 RESID 17 (K): 1.628 -0.060 ----- -0.897 -0.087 0.356 RESID 18 (K): -1.390 0.007 ----- 0.816 0.284 0.333 RESID 19 (L): -3.574 0.202 ----- -0.458 0.018 -0.528 RESID 20 (V): 3.191 0.041 ----- 0.982 -0.812 0.112 RESID 21 (D): -0.557 0.015 ----- 0.475 -0.214 0.147 RESID 22 (K): -0.867 0.006 ----- 1.389 1.976 -0.245 RESID 23 (Y): 0.350 -0.413 ----- 1.496 1.350 0.497 RESID 24 (R): -5.400 -0.266 ----- 1.737 0.344 -0.032 RESID 25 (N): -3.485 0.246 ----- -1.051 0.384 0.047 RESID 26 (D): 0.482 0.059 ----- 0.430 0.372 -0.360 RESID 27 (E): 1.477 -0.112 ----- -0.377 0.242 0.175 RESID 28 (H): -0.162 0.093 ----- 0.473 -2.089 0.085 RESID 29 (V): 2.899 -0.398 ----- 1.311 0.348 0.381 RESID 30 (R): -1.074 0.449 ----- 0.553 0.607 0.230 RESID 31 (K): -2.225 0.074 ----- 0.289 0.663 -0.052 RESID 32 (V): -2.259 0.023 ----- -0.156 0.180 0.271 RESID 33 (F): 1.051 0.078 ----- 0.078 0.225 0.415 RESID 34 (D): -1.001 0.099 ----- 0.584 -0.795 0.815 RESID 35 (E): -1.362 0.118 ----- 0.743 -0.141 -0.300 RESID 36 (I): -1.412 -0.091 ----- 1.363 0.909 0.410 RESID 37 (Q): -1.036 0.485 ----- 1.010 -0.326 0.346 RESID 38 (Q): -4.293 0.112 ----- 0.218 1.444 0.291 RESID 39 (K): -1.818 0.260 ----- -0.119 0.883 0.238 RESID 40 (L): -1.222 -0.174 ----- -0.242 -0.762 0.616 RESID 41 (H): 2.333 -0.765 ----- -2.726 -0.654 0.141 RESID 42 (C): 5.583 0.210 ----- -2.333 16.535 0.435 RESID 43 (C): -4.856 0.079 ----- -3.786 13.143 0.713 RESID 44 (G): -1.396 ----- ----- -1.948 ----- 0.284 RESID 45 (A): -0.090 0.365 ----- -1.374 -0.929 0.793 RESID 46 (D): 5.995 -0.388 ----- 2.864 -1.473 1.596 RESID 47 (S): 0.014 -0.194 ----- 1.085 1.270 0.212 RESID 48 (P): ----- -0.389 ----- 0.482 0.190 ----- RESID 49 (K): -1.367 0.139 ----- -1.026 0.269 -0.064 RESID 50 (D): 3.530 0.000 ----- 0.894 1.135 0.489 RESID 51 (Y): -1.992 0.005 ----- -0.503 -0.857 -0.350 RESID 52 (G): 2.260 ----- ----- 0.288 ----- 0.462 RESID 53 (E): 0.564 -0.346 ----- 0.937 0.120 0.182 RESID 54 (N): -3.780 0.292 ----- -1.320 0.944 -0.496 RESID 55 (P): ----- -0.193 ----- -0.207 -0.623 ----- RESID 56 (P): ----- 0.235 ----- -0.394 1.183 ----- RESID 57 (T): 1.729 -0.081 ----- -0.302 -0.330 0.102 RESID 58 (S): -2.094 -0.041 ----- -1.398 0.708 -0.508 RESID 59 (C): -5.236 0.247 ----- 1.586 19.378 -0.253 RESID 60 (S): 0.219 -0.369 ----- 0.592 0.900 0.248 RESID 61 (K): -2.273 -0.195 ----- -1.024 0.726 -0.319 RESID 62 (D): 3.571 -0.070 ----- 0.547 -0.698 0.582 RESID 63 (G): -1.378 ----- ----- -0.074 ----- 0.208 RESID 64 (V): 3.338 -0.226 ----- 1.235 -1.253 0.464 RESID 65 (Q): 2.008 -0.128 ----- 0.764 -0.672 -0.105 RESID 66 (F): 0.381 0.375 ----- -1.428 -0.438 0.289 RESID 67 (T): -3.093 -0.089 ----- 0.860 0.610 -0.479 RESID 68 (E): 1.220 -0.016 ----- 0.531 -0.802 0.149 RESID 69 (G): 1.573 ----- ----- 0.276 ----- 0.340 RESID 70 (C): -2.622 -0.223 ----- -3.385 13.238 -0.080 RESID 71 (I): 0.757 -0.034 ----- 0.627 -0.800 0.460 RESID 72 (K): 2.696 -0.108 ----- -0.399 -0.178 -0.204 RESID 73 (K): -5.082 0.141 ----- -1.607 0.179 -0.440 RESID 74 (V): 1.524 -0.099 ----- -0.550 0.894 -0.181 RESID 75 (S): 1.740 -0.041 ----- 0.426 -0.189 0.621 RESID 76 (D): -1.662 0.096 ----- -0.838 -0.607 0.374 RESID 77 (L): 2.713 -0.017 ----- -0.893 0.629 0.085 RESID 78 (S): -2.027 0.268 ----- -1.806 0.627 0.129 RESID 79 (K): 0.865 0.099 ----- -0.465 -0.189 0.109 RESID 80 (A): 1.726 0.038 ----- -0.346 -0.428 0.484 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 75 Average Difference: 0.166 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 83 Average Difference: 0.008 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 79 Average Difference: 0.085 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 3.725 ppm Count: 75 Average Difference: -0.937 +/- 3.630 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 75 Average Difference: -0.177 +/- 0.387 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.372 -1.718 RESID 2 (S): HA 4.496 4.496 4.814 -0.318 RESID 2 (S): CA 58.438 58.438 58.986 -0.548 RESID 2 (S): CB 63.859 63.859 64.073 -0.214 RESID 2 (S): H 8.716 8.716 8.308 0.408 RESID 3 (N): N 120.885 120.885 121.390 -0.505 RESID 3 (N): HA 4.728 4.728 4.747 -0.019 RESID 3 (N): CA 53.319 53.319 53.220 0.099 RESID 3 (N): CB 38.647 38.647 39.902 -1.255 RESID 3 (N): H 8.703 8.703 8.279 0.424 RESID 4 (E): N 120.920 120.920 120.913 0.007 RESID 4 (E): HA 4.272 4.272 4.607 -0.335 RESID 4 (E): CA 56.434 56.434 55.864 0.570 RESID 4 (E): CB 30.469 30.469 31.047 -0.578 RESID 4 (E): H 8.261 8.261 8.593 -0.332 RESID 5 (K): N 124.113 124.113 125.610 -1.497 RESID 5 (K): HA 4.548 4.548 4.668 -0.120 RESID 5 (K): CA 54.630 54.630 54.095 0.535 RESID 5 (K): CB 32.094 32.094 32.534 -0.440 RESID 5 (K): H 8.452 8.452 8.492 -0.040 RESID 6 (P): HA 4.382 4.382 4.486 -0.104 RESID 6 (P): CA 63.366 63.366 62.307 1.059 RESID 6 (P): CB 32.133 32.133 32.687 -0.554 RESID 7 (K): N 121.721 121.721 120.403 1.318 RESID 7 (K): HA 4.282 4.282 4.067 0.215 RESID 7 (K): CA 56.580 56.580 56.206 0.374 RESID 7 (K): CB 32.989 32.989 31.392 1.597 RESID 7 (K): H 8.449 8.449 8.324 0.125 RESID 8 (V): N 121.294 121.294 124.186 -2.892 RESID 8 (V): HA 4.030 4.030 4.288 -0.258 RESID 8 (V): CA 62.751 62.751 60.128 2.623 RESID 8 (V): CB 32.778 32.778 33.687 -0.909 RESID 8 (V): H 8.062 8.062 7.994 0.068 RESID 9 (K): N 125.108 125.108 126.147 -1.039 RESID 9 (K): HA 4.201 4.201 4.064 0.137 RESID 9 (K): CA 57.275 57.275 59.401 -2.126 RESID 9 (K): CB 32.882 32.882 32.363 0.519 RESID 9 (K): H 8.429 8.429 8.791 -0.362 RESID 10 (K): N 122.428 122.428 117.564 4.864 RESID 10 (K): HA 4.200 4.200 4.422 -0.222 RESID 10 (K): CA 57.424 57.424 55.935 1.489 RESID 10 (K): CB 32.908 32.908 31.381 1.527 RESID 10 (K): H 8.322 8.322 8.341 -0.019 RESID 11 (H): N 119.909 119.909 121.322 -1.413 RESID 11 (H): HA 4.611 4.611 4.254 0.357 RESID 11 (H): CA 56.994 56.994 59.429 -2.435 RESID 11 (H): CB 29.609 29.609 29.767 -0.158 RESID 11 (H): H 8.402 8.402 8.334 0.068 RESID 12 (I): N 121.819 121.819 118.993 2.826 RESID 12 (I): HA 3.859 3.859 3.619 0.240 RESID 12 (I): CA 63.365 63.365 64.735 -1.370 RESID 12 (I): CB 38.355 38.355 37.316 1.039 RESID 12 (I): H 8.152 8.152 7.916 0.236 RESID 13 (T): N 116.420 116.420 115.304 1.116 RESID 13 (T): HA 3.933 3.933 3.872 0.061 RESID 13 (T): CA 64.847 64.847 66.677 -1.830 RESID 13 (T): CB 68.899 68.899 68.572 0.327 RESID 13 (T): H 8.095 8.095 8.032 0.063 RESID 14 (S): N 116.367 116.367 116.836 -0.469 RESID 14 (S): HA 4.230 4.230 4.145 0.085 RESID 14 (S): CA 60.111 60.111 61.656 -1.545 RESID 14 (S): CB 63.317 63.317 62.790 0.527 RESID 14 (S): H 8.111 8.111 7.926 0.185 RESID 15 (A): N 124.756 124.756 125.364 -0.608 RESID 15 (A): HA 4.130 4.130 4.061 0.069 RESID 15 (A): CA 54.838 54.838 54.737 0.101 RESID 15 (A): CB 18.765 18.765 18.256 0.509 RESID 15 (A): H 8.248 8.248 7.194 1.054 RESID 16 (L): N 116.067 116.067 119.505 -3.438 RESID 16 (L): HA 4.039 4.039 4.121 -0.082 RESID 16 (L): CA 57.875 57.875 58.401 -0.526 RESID 16 (L): CB 41.392 41.392 41.753 -0.361 RESID 16 (L): H 8.188 8.188 8.658 -0.470 RESID 17 (K): N 119.021 119.021 118.059 0.962 RESID 17 (K): HA 3.829 3.829 3.920 -0.091 RESID 17 (K): CA 58.926 58.926 59.751 -0.825 RESID 17 (K): CB 31.963 31.963 31.993 -0.030 RESID 17 (K): H 7.870 7.870 7.695 0.175 RESID 18 (K): N 117.677 117.677 119.685 -2.008 RESID 18 (K): HA 4.111 4.111 4.091 0.020 RESID 18 (K): CA 58.704 58.704 58.679 0.025 RESID 18 (K): CB 32.220 32.220 32.304 -0.084 RESID 18 (K): H 7.598 7.598 7.259 0.339 RESID 19 (L): N 117.430 117.430 121.216 -3.786 RESID 19 (L): HA 4.075 4.075 3.830 0.245 RESID 19 (L): CA 57.521 57.521 57.871 -0.350 RESID 19 (L): CB 41.955 41.955 41.884 0.071 RESID 19 (L): H 7.594 7.594 8.007 -0.413 RESID 20 (V): N 118.252 118.252 114.836 3.416 RESID 20 (V): HA 3.363 3.363 3.313 0.050 RESID 20 (V): CA 66.046 66.046 64.264 1.782 RESID 20 (V): CB 31.156 31.156 31.391 -0.235 RESID 20 (V): H 7.662 7.662 7.445 0.217 RESID 21 (D): N 119.557 119.557 119.837 -0.280 RESID 21 (D): HA 4.470 4.470 4.428 0.042 RESID 21 (D): CA 56.646 56.646 56.202 0.444 RESID 21 (D): CB 40.915 40.915 41.144 -0.229 RESID 21 (D): H 7.645 7.645 7.463 0.182 RESID 22 (K): N 117.493 117.493 117.895 -0.402 RESID 22 (K): HA 4.555 4.555 4.523 0.032 RESID 22 (K): CA 56.271 56.271 55.144 1.127 RESID 22 (K): CB 33.805 33.805 32.253 1.552 RESID 22 (K): H 7.782 7.782 7.888 -0.106 RESID 23 (Y): N 121.877 121.877 120.979 0.898 RESID 23 (Y): HA 3.699 3.699 4.106 -0.407 RESID 23 (Y): CA 63.376 63.376 61.951 1.425 RESID 23 (Y): CB 40.332 40.332 38.959 1.373 RESID 23 (Y): H 7.738 7.738 7.223 0.515 RESID 24 (R): N 111.739 111.739 117.027 -5.288 RESID 24 (R): HA 4.142 4.142 4.423 -0.281 RESID 24 (R): CA 57.874 57.874 56.711 1.163 RESID 24 (R): CB 29.799 29.799 29.523 0.275 RESID 24 (R): H 8.577 8.577 8.586 -0.009 RESID 25 (N): N 113.359 113.359 117.170 -3.811 RESID 25 (N): HA 5.020 5.020 4.745 0.275 RESID 25 (N): CA 53.315 53.315 54.730 -1.415 RESID 25 (N): CB 40.874 40.874 40.344 0.530 RESID 25 (N): H 7.711 7.711 7.655 0.056 RESID 26 (D): N 120.181 120.181 119.980 0.201 RESID 26 (D): HA 4.931 4.931 4.893 0.038 RESID 26 (D): CA 53.596 53.596 52.696 0.900 RESID 26 (D): CB 43.635 43.635 43.250 0.385 RESID 26 (D): H 7.424 7.424 7.625 -0.201 RESID 27 (E): N 126.678 126.678 125.593 1.085 RESID 27 (E): HA 3.802 3.802 3.960 -0.158 RESID 27 (E): CA 59.190 59.190 59.270 -0.080 RESID 27 (E): CB 29.759 29.759 29.372 0.387 RESID 27 (E): H 9.073 9.073 8.909 0.164 RESID 28 (H): N 118.927 118.927 119.028 -0.101 RESID 28 (H): HA 4.411 4.411 4.314 0.097 RESID 28 (H): CA 58.777 58.777 58.056 0.721 RESID 28 (H): CB 27.817 27.817 30.033 -2.216 RESID 28 (H): H 8.585 8.585 7.758 0.827 RESID 29 (V): N 120.860 120.860 118.459 2.401 RESID 29 (V): HA 3.440 3.440 3.818 -0.378 RESID 29 (V): CA 66.677 66.677 65.317 1.360 RESID 29 (V): CB 31.504 31.504 31.000 0.504 RESID 29 (V): H 7.811 7.811 7.437 0.374 RESID 30 (R): N 119.042 119.042 120.046 -1.004 RESID 30 (R): HA 3.876 3.876 3.299 0.577 RESID 30 (R): CA 60.274 60.274 59.819 0.455 RESID 30 (R): CB 30.055 30.055 29.388 0.667 RESID 30 (R): H 7.919 7.919 7.338 0.581 RESID 31 (K): N 116.630 116.630 118.874 -2.244 RESID 31 (K): HA 4.126 4.126 4.063 0.063 RESID 31 (K): CA 59.585 59.585 59.367 0.218 RESID 31 (K): CB 32.463 32.463 31.814 0.649 RESID 31 (K): H 7.583 7.583 7.578 0.005 RESID 32 (V): N 118.507 118.507 120.511 -2.004 RESID 32 (V): HA 3.785 3.785 3.836 -0.051 RESID 32 (V): CA 66.099 66.099 65.712 0.387 RESID 32 (V): CB 32.270 32.270 31.655 0.615 RESID 32 (V): H 7.576 7.576 7.334 0.242 RESID 33 (F): N 120.874 120.874 119.796 1.078 RESID 33 (F): HA 4.276 4.276 4.174 0.102 RESID 33 (F): CA 61.515 61.515 61.691 -0.176 RESID 33 (F): CB 39.353 39.353 39.256 0.097 RESID 33 (F): H 9.246 9.246 8.900 0.346 RESID 34 (D): N 119.331 119.331 120.518 -1.187 RESID 34 (D): HA 4.528 4.528 4.452 0.076 RESID 34 (D): CA 58.608 58.608 58.140 0.468 RESID 34 (D): CB 39.921 39.921 40.686 -0.765 RESID 34 (D): H 9.507 9.507 8.640 0.867 RESID 35 (E): N 118.378 118.378 119.683 -1.305 RESID 35 (E): HA 4.201 4.201 4.118 0.083 RESID 35 (E): CA 59.722 59.722 59.134 0.588 RESID 35 (E): CB 29.559 29.559 29.486 0.073 RESID 35 (E): H 7.334 7.334 7.721 -0.387 RESID 36 (I): N 119.241 119.241 120.691 -1.450 RESID 36 (I): HA 3.443 3.443 3.572 -0.129 RESID 36 (I): CA 66.761 66.761 65.316 1.445 RESID 36 (I): CB 38.452 38.452 37.629 0.823 RESID 36 (I): H 8.054 8.054 7.792 0.262 RESID 37 (Q): N 117.541 117.541 118.715 -1.174 RESID 37 (Q): HA 4.405 4.405 3.902 0.503 RESID 37 (Q): CA 60.016 60.016 58.993 1.023 RESID 37 (Q): CB 28.383 28.383 28.695 -0.312 RESID 37 (Q): H 8.517 8.517 8.240 0.277 RESID 38 (Q): N 113.900 113.900 117.973 -4.073 RESID 38 (Q): HA 4.244 4.244 4.085 0.159 RESID 38 (Q): CA 58.522 58.522 58.265 0.257 RESID 38 (Q): CB 30.195 30.195 28.760 1.435 RESID 38 (Q): H 8.023 8.023 7.755 0.268 RESID 39 (K): N 117.850 117.850 119.695 -1.845 RESID 39 (K): HA 4.156 4.156 3.921 0.235 RESID 39 (K): CA 58.883 58.883 59.009 -0.126 RESID 39 (K): CB 32.919 32.919 32.040 0.879 RESID 39 (K): H 8.480 8.480 8.174 0.306 RESID 40 (L): N 114.726 114.726 115.455 -0.729 RESID 40 (L): HA 4.183 4.183 4.349 -0.166 RESID 40 (L): CA 54.230 54.230 54.050 0.180 RESID 40 (L): CB 41.789 41.789 42.738 -0.949 RESID 40 (L): H 8.427 8.427 7.733 0.694 RESID 41 (H): N 115.299 115.299 114.072 1.227 RESID 41 (H): HA 2.445 2.445 3.123 -0.678 RESID 41 (H): CA 53.723 53.723 56.446 -2.723 RESID 41 (H): CB 25.218 25.218 25.881 -0.663 RESID 41 (H): H 7.466 7.466 7.437 0.029 RESID 42 (C): N 116.999 116.999 111.613 5.386 RESID 42 (C): HA 5.064 5.064 4.777 0.287 RESID 42 (C): CA 53.833 53.833 56.007 -2.174 RESID 42 (C): CB 47.778 47.778 31.095 16.683 RESID 42 (C): H 8.205 8.205 7.567 0.638 RESID 43 (C): N 117.175 117.175 122.312 -5.137 RESID 43 (C): HA 5.142 5.142 5.056 0.086 RESID 43 (C): CA 54.441 54.441 58.264 -3.822 RESID 43 (C): CB 42.928 42.928 29.768 13.160 RESID 43 (C): H 9.131 9.131 8.229 0.902 RESID 44 (G): N 113.879 113.879 115.117 -1.238 RESID 44 (G): CA 43.550 43.550 45.647 -2.097 RESID 44 (G): H 8.913 8.913 8.581 0.332 RESID 45 (A): N 122.305 122.305 122.576 -0.271 RESID 45 (A): HA 4.524 4.524 4.189 0.335 RESID 45 (A): CA 53.824 53.824 55.144 -1.320 RESID 45 (A): CB 18.722 18.722 19.578 -0.856 RESID 45 (A): H 9.057 9.057 8.651 0.406 RESID 46 (D): N 119.678 119.678 115.331 4.347 RESID 46 (D): HA 4.613 4.613 4.929 -0.316 RESID 46 (D): CA 57.097 57.097 53.711 3.386 RESID 46 (D): CB 42.478 42.478 43.511 -1.033 RESID 46 (D): H 9.741 9.741 8.054 1.687 RESID 47 (S): N 112.389 112.389 112.234 0.155 RESID 47 (S): HA 4.654 4.654 4.827 -0.173 RESID 47 (S): CA 57.626 57.626 56.433 1.193 RESID 47 (S): CB 64.037 64.037 64.215 -0.178 RESID 47 (S): H 7.798 7.798 7.590 0.208 RESID 48 (P): HA 4.145 4.145 4.532 -0.387 RESID 48 (P): CA 65.130 65.130 64.271 0.859 RESID 48 (P): CB 32.347 32.347 32.214 0.133 RESID 49 (K): N 115.074 115.074 117.381 -2.307 RESID 49 (K): HA 4.217 4.217 4.067 0.150 RESID 49 (K): CA 57.299 57.299 58.392 -1.093 RESID 49 (K): CB 30.913 30.913 31.129 -0.216 RESID 49 (K): H 8.151 8.151 8.227 -0.076 RESID 50 (D): N 122.818 122.818 118.877 3.941 RESID 50 (D): HA 4.312 4.312 4.260 0.052 RESID 50 (D): CA 57.249 57.249 57.006 0.243 RESID 50 (D): CB 41.481 41.481 40.575 0.906 RESID 50 (D): H 8.149 8.149 7.649 0.500 RESID 51 (Y): N 114.312 114.312 116.432 -2.120 RESID 51 (Y): HA 4.376 4.376 4.294 0.082 RESID 51 (Y): CA 58.836 58.836 59.566 -0.730 RESID 51 (Y): CB 38.904 38.904 39.332 -0.428 RESID 51 (Y): H 7.260 7.260 7.601 -0.341 RESID 52 (G): N 109.793 109.793 107.191 2.602 RESID 52 (G): CA 45.839 45.839 45.504 0.335 RESID 52 (G): H 7.967 7.967 7.517 0.450 RESID 53 (E): N 123.571 123.571 122.456 1.115 RESID 53 (E): HA 4.202 4.202 4.579 -0.377 RESID 53 (E): CA 57.105 57.105 56.206 0.899 RESID 53 (E): CB 30.020 30.020 29.846 0.174 RESID 53 (E): H 8.788 8.788 8.734 0.054 RESID 54 (N): N 115.160 115.160 119.084 -3.924 RESID 54 (N): HA 5.222 5.222 4.912 0.310 RESID 54 (N): CA 50.964 50.964 52.441 -1.477 RESID 54 (N): CB 40.400 40.400 39.510 0.890 RESID 54 (N): H 7.853 7.853 8.376 -0.523 RESID 55 (P): HA 4.045 4.045 4.243 -0.198 RESID 55 (P): CA 61.288 61.288 61.441 -0.154 RESID 55 (P): CB 30.671 30.671 31.238 -0.568 RESID 56 (P): HA 4.533 4.533 4.321 0.212 RESID 56 (P): CA 61.694 61.694 61.989 -0.295 RESID 56 (P): CB 33.457 33.457 32.330 1.127 RESID 57 (T): N 116.449 116.449 114.380 2.069 RESID 57 (T): HA 3.832 3.832 3.911 -0.079 RESID 57 (T): CA 65.318 65.318 64.851 0.467 RESID 57 (T): CB 68.433 68.433 68.480 -0.047 RESID 57 (T): H 8.894 8.894 8.683 0.211 RESID 58 (S): N 113.767 113.767 115.752 -1.985 RESID 58 (S): HA 4.409 4.409 4.506 -0.097 RESID 58 (S): CA 59.123 59.123 60.596 -1.473 RESID 58 (S): CB 62.669 62.669 62.672 -0.004 RESID 58 (S): H 7.839 7.839 8.280 -0.441 RESID 59 (C): N 117.062 117.062 120.266 -3.204 RESID 59 (C): HA 4.782 4.782 4.616 0.166 RESID 59 (C): CA 60.912 60.912 60.080 0.833 RESID 59 (C): CB 45.817 45.817 26.620 19.197 RESID 59 (C): H 7.397 7.397 7.774 -0.377 RESID 60 (S): N 112.368 112.368 111.862 0.506 RESID 60 (S): HA 4.258 4.258 4.702 -0.444 RESID 60 (S): CA 56.925 56.925 56.444 0.481 RESID 60 (S): CB 67.049 67.049 66.086 0.963 RESID 60 (S): H 7.486 7.486 7.279 0.207 RESID 61 (K): N 120.402 120.402 121.569 -1.167 RESID 61 (K): HA 4.391 4.391 4.516 -0.125 RESID 61 (K): CA 56.317 56.317 57.282 -0.965 RESID 61 (K): CB 35.944 35.944 35.097 0.847 RESID 61 (K): H 7.918 7.918 8.141 -0.223 RESID 62 (D): N 128.253 128.253 124.721 3.532 RESID 62 (D): HA 4.280 4.280 4.348 -0.068 RESID 62 (D): CA 55.699 55.699 55.088 0.611 RESID 62 (D): CB 39.522 39.522 39.927 -0.405 RESID 62 (D): H 9.517 9.517 8.915 0.602 RESID 63 (G): N 103.421 103.421 104.989 -1.568 RESID 63 (G): CA 45.202 45.202 45.269 -0.067 RESID 63 (G): H 8.597 8.597 8.363 0.234 RESID 64 (V): N 122.304 122.304 118.825 3.479 RESID 64 (V): HA 4.059 4.059 4.277 -0.218 RESID 64 (V): CA 61.642 61.642 60.215 1.427 RESID 64 (V): CB 33.283 33.283 34.541 -1.258 RESID 64 (V): H 7.630 7.630 7.176 0.454 RESID 65 (Q): N 126.376 126.376 124.015 2.361 RESID 65 (Q): HA 4.123 4.123 4.247 -0.124 RESID 65 (Q): CA 54.984 54.984 54.250 0.734 RESID 65 (Q): CB 30.137 30.137 30.960 -0.823 RESID 65 (Q): H 8.366 8.366 8.433 -0.067 RESID 66 (F): N 126.770 126.770 127.015 -0.245 RESID 66 (F): HA 4.925 4.925 4.498 0.427 RESID 66 (F): CA 55.442 55.442 57.431 -1.989 RESID 66 (F): CB 37.592 37.592 38.265 -0.673 RESID 66 (F): H 8.606 8.606 8.252 0.354 RESID 67 (T): N 110.796 110.796 114.351 -3.555 RESID 67 (T): HA 4.378 4.378 4.397 -0.019 RESID 67 (T): CA 62.290 62.290 61.742 0.548 RESID 67 (T): CB 69.730 69.730 69.187 0.543 RESID 67 (T): H 8.105 8.105 8.658 -0.553 RESID 68 (E): N 122.415 122.415 122.495 -0.080 RESID 68 (E): HA 4.636 4.636 4.688 -0.052 RESID 68 (E): CA 55.269 55.269 54.894 0.375 RESID 68 (E): CB 32.089 32.089 32.723 -0.634 RESID 68 (E): H 8.171 8.171 8.022 0.149 RESID 69 (G): N 109.155 109.155 107.313 1.842 RESID 69 (G): CA 44.361 44.361 44.000 0.361 RESID 69 (G): H 8.870 8.870 8.525 0.345 RESID 70 (C): N 116.376 116.376 119.715 -3.339 RESID 70 (C): HA 4.445 4.445 4.589 -0.144 RESID 70 (C): CA 56.449 56.449 59.934 -3.485 RESID 70 (C): CB 41.791 41.791 27.652 14.139 RESID 70 (C): H 8.335 8.335 8.358 -0.023 RESID 71 (I): N 121.812 121.812 121.139 0.673 RESID 71 (I): HA 3.519 3.519 3.552 -0.033 RESID 71 (I): CA 66.807 66.807 66.230 0.577 RESID 71 (I): CB 36.826 36.826 37.652 -0.826 RESID 71 (I): H 9.129 9.129 8.461 0.668 RESID 72 (K): N 121.424 121.424 118.002 3.422 RESID 72 (K): HA 4.015 4.015 4.027 -0.012 RESID 72 (K): CA 59.203 59.203 59.959 -0.756 RESID 72 (K): CB 32.083 32.083 32.195 -0.112 RESID 72 (K): H 8.179 8.179 8.439 -0.260 RESID 73 (K): N 115.131 115.131 120.376 -5.245 RESID 73 (K): HA 4.183 4.183 4.313 -0.130 RESID 73 (K): CA 57.742 57.742 58.786 -1.044 RESID 73 (K): CB 32.182 32.182 32.262 -0.080 RESID 73 (K): H 7.287 7.287 7.649 -0.362 RESID 74 (V): N 117.637 117.637 115.618 2.019 RESID 74 (V): HA 3.632 3.632 3.999 -0.367 RESID 74 (V): CA 65.939 65.939 66.077 -0.138 RESID 74 (V): CB 31.432 31.432 31.099 0.332 RESID 74 (V): H 8.398 8.398 8.385 0.013 RESID 75 (S): N 117.090 117.090 117.698 -0.608 RESID 75 (S): HA 4.144 4.144 4.283 -0.139 RESID 75 (S): CA 61.816 61.816 61.096 0.720 RESID 75 (S): CB 62.840 62.840 63.224 -0.384 RESID 75 (S): H 8.249 8.249 7.708 0.541 RESID 76 (D): N 121.102 121.102 122.335 -1.233 RESID 76 (D): HA 4.476 4.476 4.358 0.118 RESID 76 (D): CA 56.417 56.417 56.950 -0.533 RESID 76 (D): CB 40.436 40.436 40.587 -0.151 RESID 76 (D): H 8.240 8.240 8.501 -0.261 RESID 77 (L): N 119.967 119.967 116.337 3.630 RESID 77 (L): HA 4.211 4.211 4.444 -0.233 RESID 77 (L): CA 56.660 56.660 57.131 -0.471 RESID 77 (L): CB 42.216 42.216 42.055 0.161 RESID 77 (L): H 7.728 7.728 7.433 0.295 RESID 78 (S): N 113.729 113.729 114.201 -0.472 RESID 78 (S): HA 4.379 4.379 4.238 0.141 RESID 78 (S): CA 59.286 59.286 60.513 -1.226 RESID 78 (S): CB 63.761 63.761 63.635 0.126 RESID 78 (S): H 7.873 7.873 7.630 0.243 RESID 79 (K): N 121.616 121.616 120.771 0.845 RESID 79 (K): HA 4.288 4.288 4.166 0.122 RESID 79 (K): CA 56.416 56.416 57.323 -0.907 RESID 79 (K): CB 32.842 32.842 32.951 -0.109 RESID 79 (K): H 7.741 7.741 8.208 -0.467 RESID 80 (A): N 124.562 124.562 121.758 2.804 RESID 80 (A): HA 4.274 4.274 4.415 -0.141 RESID 80 (A): CA 52.613 52.613 52.178 0.435 RESID 80 (A): CB 19.270 19.270 20.080 -0.810 RESID 80 (A): H 8.044 8.044 7.129 0.915 N HA C CA CB H RESID 3 (N): -0.505 -0.019 ----- 0.099 -1.255 0.424 RESID 4 (E): 0.007 -0.335 ----- 0.570 -0.578 -0.332 RESID 5 (K): -1.497 -0.120 ----- 0.535 -0.440 -0.040 RESID 6 (P): ----- -0.104 ----- 1.059 -0.554 ----- RESID 7 (K): 1.318 0.215 ----- 0.374 1.597 0.125 RESID 8 (V): -2.892 -0.258 ----- 2.623 -0.909 0.068 RESID 9 (K): -1.039 0.137 ----- -2.126 0.519 -0.362 RESID 10 (K): 4.864 -0.222 ----- 1.489 1.527 -0.019 RESID 11 (H): -1.413 0.357 ----- -2.435 -0.158 0.068 RESID 12 (I): 2.826 0.240 ----- -1.370 1.039 0.236 RESID 13 (T): 1.116 0.061 ----- -1.830 0.327 0.063 RESID 14 (S): -0.469 0.085 ----- -1.545 0.527 0.185 RESID 15 (A): -0.608 0.069 ----- 0.101 0.509 1.054 RESID 16 (L): -3.438 -0.082 ----- -0.526 -0.361 -0.470 RESID 17 (K): 0.962 -0.091 ----- -0.825 -0.030 0.175 RESID 18 (K): -2.008 0.020 ----- 0.025 -0.084 0.339 RESID 19 (L): -3.786 0.245 ----- -0.350 0.071 -0.413 RESID 20 (V): 3.416 0.050 ----- 1.782 -0.235 0.217 RESID 21 (D): -0.280 0.042 ----- 0.444 -0.229 0.182 RESID 22 (K): -0.402 0.032 ----- 1.127 1.552 -0.106 RESID 23 (Y): 0.898 -0.407 ----- 1.425 1.373 0.515 RESID 24 (R): -5.288 -0.281 ----- 1.163 0.275 -0.009 RESID 25 (N): -3.811 0.275 ----- -1.415 0.530 0.056 RESID 26 (D): 0.201 0.038 ----- 0.900 0.385 -0.201 RESID 27 (E): 1.085 -0.158 ----- -0.080 0.387 0.164 RESID 28 (H): -0.101 0.097 ----- 0.721 -2.216 0.827 RESID 29 (V): 2.401 -0.378 ----- 1.360 0.504 0.374 RESID 30 (R): -1.004 0.577 ----- 0.455 0.667 0.581 RESID 31 (K): -2.244 0.063 ----- 0.218 0.649 0.005 RESID 32 (V): -2.004 -0.051 ----- 0.387 0.615 0.242 RESID 33 (F): 1.078 0.102 ----- -0.176 0.097 0.346 RESID 34 (D): -1.187 0.076 ----- 0.468 -0.765 0.867 RESID 35 (E): -1.305 0.083 ----- 0.588 0.073 -0.387 RESID 36 (I): -1.450 -0.129 ----- 1.445 0.823 0.262 RESID 37 (Q): -1.174 0.503 ----- 1.023 -0.312 0.277 RESID 38 (Q): -4.073 0.159 ----- 0.257 1.435 0.268 RESID 39 (K): -1.845 0.235 ----- -0.126 0.879 0.306 RESID 40 (L): -0.729 -0.166 ----- 0.180 -0.949 0.694 RESID 41 (H): 1.227 -0.678 ----- -2.723 -0.663 0.029 RESID 42 (C): 5.386 0.287 ----- -2.174 16.683 0.638 RESID 43 (C): -5.137 0.086 ----- -3.822 13.160 0.902 RESID 44 (G): -1.238 ----- ----- -2.097 ----- 0.332 RESID 45 (A): -0.271 0.335 ----- -1.320 -0.856 0.406 RESID 46 (D): 4.347 -0.316 ----- 3.386 -1.033 1.687 RESID 47 (S): 0.155 -0.173 ----- 1.193 -0.178 0.208 RESID 48 (P): ----- -0.387 ----- 0.859 0.133 ----- RESID 49 (K): -2.307 0.150 ----- -1.093 -0.216 -0.076 RESID 50 (D): 3.941 0.052 ----- 0.243 0.906 0.500 RESID 51 (Y): -2.120 0.082 ----- -0.730 -0.428 -0.341 RESID 52 (G): 2.602 ----- ----- 0.335 ----- 0.450 RESID 53 (E): 1.115 -0.377 ----- 0.899 0.174 0.054 RESID 54 (N): -3.924 0.310 ----- -1.477 0.890 -0.523 RESID 55 (P): ----- -0.198 ----- -0.154 -0.568 ----- RESID 56 (P): ----- 0.212 ----- -0.295 1.127 ----- RESID 57 (T): 2.069 -0.079 ----- 0.467 -0.047 0.211 RESID 58 (S): -1.985 -0.097 ----- -1.473 -0.004 -0.441 RESID 59 (C): -3.204 0.166 ----- 0.833 19.197 -0.377 RESID 60 (S): 0.506 -0.444 ----- 0.481 0.963 0.207 RESID 61 (K): -1.167 -0.125 ----- -0.965 0.847 -0.223 RESID 62 (D): 3.532 -0.068 ----- 0.611 -0.405 0.602 RESID 63 (G): -1.568 ----- ----- -0.067 ----- 0.234 RESID 64 (V): 3.479 -0.218 ----- 1.427 -1.258 0.454 RESID 65 (Q): 2.361 -0.124 ----- 0.734 -0.823 -0.067 RESID 66 (F): -0.245 0.427 ----- -1.989 -0.673 0.354 RESID 67 (T): -3.555 -0.019 ----- 0.548 0.543 -0.553 RESID 68 (E): -0.080 -0.052 ----- 0.375 -0.634 0.149 RESID 69 (G): 1.842 ----- ----- 0.361 ----- 0.345 RESID 70 (C): -3.339 -0.144 ----- -3.485 14.139 -0.023 RESID 71 (I): 0.673 -0.033 ----- 0.577 -0.826 0.668 RESID 72 (K): 3.422 -0.012 ----- -0.756 -0.112 -0.260 RESID 73 (K): -5.245 -0.130 ----- -1.044 -0.080 -0.362 RESID 74 (V): 2.019 -0.367 ----- -0.138 0.332 0.013 RESID 75 (S): -0.608 -0.139 ----- 0.720 -0.384 0.541 RESID 76 (D): -1.233 0.118 ----- -0.533 -0.151 -0.261 RESID 77 (L): 3.630 -0.233 ----- -0.471 0.161 0.295 RESID 78 (S): -0.472 0.141 ----- -1.226 0.126 0.243 RESID 79 (K): 0.845 0.122 ----- -0.907 -0.109 -0.467 RESID 80 (A): 2.804 -0.141 ----- 0.435 -0.810 0.915 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 75 Average Difference: 0.238 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 83 Average Difference: 0.021 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 79 Average Difference: 0.088 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 3.759 ppm Count: 75 Average Difference: -0.883 +/- 3.678 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 75 Average Difference: -0.179 +/- 0.411 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.914 -2.260 RESID 2 (S): HA 4.496 4.496 4.690 -0.194 RESID 2 (S): CA 58.438 58.438 58.157 0.281 RESID 2 (S): CB 63.859 63.859 64.667 -0.808 RESID 2 (S): H 8.716 8.716 8.227 0.489 RESID 3 (N): N 120.885 120.885 123.623 -2.738 RESID 3 (N): HA 4.728 4.728 4.781 -0.053 RESID 3 (N): CA 53.319 53.319 53.330 -0.011 RESID 3 (N): CB 38.647 38.647 39.149 -0.502 RESID 3 (N): H 8.703 8.703 8.525 0.178 RESID 4 (E): N 120.920 120.920 119.434 1.486 RESID 4 (E): HA 4.272 4.272 4.465 -0.193 RESID 4 (E): CA 56.434 56.434 55.974 0.460 RESID 4 (E): CB 30.469 30.469 28.921 1.548 RESID 4 (E): H 8.261 8.261 8.723 -0.462 RESID 5 (K): N 124.113 124.113 122.492 1.621 RESID 5 (K): HA 4.548 4.548 4.659 -0.111 RESID 5 (K): CA 54.630 54.630 53.766 0.864 RESID 5 (K): CB 32.094 32.094 32.661 -0.567 RESID 5 (K): H 8.452 8.452 7.973 0.479 RESID 6 (P): HA 4.382 4.382 4.452 -0.070 RESID 6 (P): CA 63.366 63.366 62.513 0.853 RESID 6 (P): CB 32.133 32.133 32.673 -0.540 RESID 7 (K): N 121.721 121.721 120.604 1.117 RESID 7 (K): HA 4.282 4.282 4.530 -0.248 RESID 7 (K): CA 56.580 56.580 55.072 1.508 RESID 7 (K): CB 32.989 32.989 33.690 -0.701 RESID 7 (K): H 8.449 8.449 8.214 0.235 RESID 8 (V): N 121.294 121.294 121.728 -0.434 RESID 8 (V): HA 4.030 4.030 4.236 -0.206 RESID 8 (V): CA 62.751 62.751 61.480 1.271 RESID 8 (V): CB 32.778 32.778 33.661 -0.883 RESID 8 (V): H 8.062 8.062 8.264 -0.202 RESID 9 (K): N 125.108 125.108 124.422 0.686 RESID 9 (K): HA 4.201 4.201 4.292 -0.091 RESID 9 (K): CA 57.275 57.275 58.599 -1.324 RESID 9 (K): CB 32.882 32.882 32.644 0.238 RESID 9 (K): H 8.429 8.429 8.696 -0.267 RESID 10 (K): N 122.428 122.428 117.958 4.470 RESID 10 (K): HA 4.200 4.200 4.456 -0.256 RESID 10 (K): CA 57.424 57.424 56.103 1.321 RESID 10 (K): CB 32.908 32.908 30.923 1.985 RESID 10 (K): H 8.322 8.322 8.657 -0.335 RESID 11 (H): N 119.909 119.909 116.635 3.274 RESID 11 (H): HA 4.611 4.611 4.430 0.181 RESID 11 (H): CA 56.994 56.994 57.641 -0.647 RESID 11 (H): CB 29.609 29.609 29.249 0.360 RESID 11 (H): H 8.402 8.402 7.879 0.523 RESID 12 (I): N 121.819 121.819 120.705 1.114 RESID 12 (I): HA 3.859 3.859 3.314 0.545 RESID 12 (I): CA 63.365 63.365 64.607 -1.242 RESID 12 (I): CB 38.355 38.355 37.286 1.069 RESID 12 (I): H 8.152 8.152 7.807 0.345 RESID 13 (T): N 116.420 116.420 114.199 2.221 RESID 13 (T): HA 3.933 3.933 3.955 -0.022 RESID 13 (T): CA 64.847 64.847 66.739 -1.892 RESID 13 (T): CB 68.899 68.899 68.657 0.242 RESID 13 (T): H 8.095 8.095 7.813 0.282 RESID 14 (S): N 116.367 116.367 116.886 -0.519 RESID 14 (S): HA 4.230 4.230 4.222 0.008 RESID 14 (S): CA 60.111 60.111 61.740 -1.629 RESID 14 (S): CB 63.317 63.317 63.228 0.089 RESID 14 (S): H 8.111 8.111 7.958 0.153 RESID 15 (A): N 124.756 124.756 124.922 -0.166 RESID 15 (A): HA 4.130 4.130 4.137 -0.007 RESID 15 (A): CA 54.838 54.838 54.880 -0.042 RESID 15 (A): CB 18.765 18.765 18.291 0.474 RESID 15 (A): H 8.248 8.248 7.322 0.926 RESID 16 (L): N 116.067 116.067 119.703 -3.636 RESID 16 (L): HA 4.039 4.039 4.083 -0.044 RESID 16 (L): CA 57.875 57.875 58.392 -0.517 RESID 16 (L): CB 41.392 41.392 41.772 -0.380 RESID 16 (L): H 8.188 8.188 8.467 -0.279 RESID 17 (K): N 119.021 119.021 117.761 1.260 RESID 17 (K): HA 3.829 3.829 3.906 -0.077 RESID 17 (K): CA 58.926 58.926 60.030 -1.104 RESID 17 (K): CB 31.963 31.963 32.155 -0.192 RESID 17 (K): H 7.870 7.870 7.700 0.170 RESID 18 (K): N 117.677 117.677 119.070 -1.393 RESID 18 (K): HA 4.111 4.111 4.085 0.026 RESID 18 (K): CA 58.704 58.704 59.037 -0.333 RESID 18 (K): CB 32.220 32.220 32.278 -0.058 RESID 18 (K): H 7.598 7.598 7.306 0.292 RESID 19 (L): N 117.430 117.430 121.360 -3.930 RESID 19 (L): HA 4.075 4.075 3.829 0.246 RESID 19 (L): CA 57.521 57.521 57.992 -0.471 RESID 19 (L): CB 41.955 41.955 41.843 0.112 RESID 19 (L): H 7.594 7.594 8.058 -0.464 RESID 20 (V): N 118.252 118.252 115.080 3.172 RESID 20 (V): HA 3.363 3.363 3.283 0.080 RESID 20 (V): CA 66.046 66.046 64.779 1.267 RESID 20 (V): CB 31.156 31.156 31.692 -0.536 RESID 20 (V): H 7.662 7.662 7.550 0.112 RESID 21 (D): N 119.557 119.557 120.638 -1.081 RESID 21 (D): HA 4.470 4.470 4.448 0.022 RESID 21 (D): CA 56.646 56.646 56.416 0.230 RESID 21 (D): CB 40.915 40.915 40.966 -0.051 RESID 21 (D): H 7.645 7.645 7.525 0.120 RESID 22 (K): N 117.493 117.493 119.221 -1.728 RESID 22 (K): HA 4.555 4.555 4.427 0.128 RESID 22 (K): CA 56.271 56.271 55.453 0.818 RESID 22 (K): CB 33.805 33.805 31.842 1.963 RESID 22 (K): H 7.782 7.782 8.050 -0.268 RESID 23 (Y): N 121.877 121.877 121.144 0.733 RESID 23 (Y): HA 3.699 3.699 4.124 -0.425 RESID 23 (Y): CA 63.376 63.376 62.081 1.295 RESID 23 (Y): CB 40.332 40.332 39.019 1.313 RESID 23 (Y): H 7.738 7.738 7.285 0.453 RESID 24 (R): N 111.739 111.739 116.758 -5.019 RESID 24 (R): HA 4.142 4.142 4.395 -0.253 RESID 24 (R): CA 57.874 57.874 56.929 0.945 RESID 24 (R): CB 29.799 29.799 29.942 -0.143 RESID 24 (R): H 8.577 8.577 8.590 -0.013 RESID 25 (N): N 113.359 113.359 116.912 -3.553 RESID 25 (N): HA 5.020 5.020 4.791 0.229 RESID 25 (N): CA 53.315 53.315 54.384 -1.069 RESID 25 (N): CB 40.874 40.874 40.819 0.055 RESID 25 (N): H 7.711 7.711 7.636 0.075 RESID 26 (D): N 120.181 120.181 120.324 -0.143 RESID 26 (D): HA 4.931 4.931 4.917 0.014 RESID 26 (D): CA 53.596 53.596 53.311 0.285 RESID 26 (D): CB 43.635 43.635 43.391 0.244 RESID 26 (D): H 7.424 7.424 7.964 -0.540 RESID 27 (E): N 126.678 126.678 125.370 1.308 RESID 27 (E): HA 3.802 3.802 3.910 -0.108 RESID 27 (E): CA 59.190 59.190 59.663 -0.473 RESID 27 (E): CB 29.759 29.759 29.907 -0.148 RESID 27 (E): H 9.073 9.073 8.887 0.186 RESID 28 (H): N 118.927 118.927 117.913 1.014 RESID 28 (H): HA 4.411 4.411 4.282 0.129 RESID 28 (H): CA 58.777 58.777 58.231 0.546 RESID 28 (H): CB 27.817 27.817 29.873 -2.056 RESID 28 (H): H 8.585 8.585 8.655 -0.070 RESID 29 (V): N 120.860 120.860 118.099 2.761 RESID 29 (V): HA 3.440 3.440 3.753 -0.313 RESID 29 (V): CA 66.677 66.677 66.280 0.397 RESID 29 (V): CB 31.504 31.504 31.570 -0.066 RESID 29 (V): H 7.811 7.811 7.431 0.380 RESID 30 (R): N 119.042 119.042 120.069 -1.027 RESID 30 (R): HA 3.876 3.876 3.487 0.389 RESID 30 (R): CA 60.274 60.274 59.542 0.732 RESID 30 (R): CB 30.055 30.055 29.432 0.623 RESID 30 (R): H 7.919 7.919 7.797 0.122 RESID 31 (K): N 116.630 116.630 118.816 -2.186 RESID 31 (K): HA 4.126 4.126 4.095 0.031 RESID 31 (K): CA 59.585 59.585 59.350 0.235 RESID 31 (K): CB 32.463 32.463 31.863 0.600 RESID 31 (K): H 7.583 7.583 7.612 -0.029 RESID 32 (V): N 118.507 118.507 120.523 -2.016 RESID 32 (V): HA 3.785 3.785 3.750 0.035 RESID 32 (V): CA 66.099 66.099 66.586 -0.487 RESID 32 (V): CB 32.270 32.270 32.131 0.139 RESID 32 (V): H 7.576 7.576 7.159 0.417 RESID 33 (F): N 120.874 120.874 120.142 0.732 RESID 33 (F): HA 4.276 4.276 4.206 0.070 RESID 33 (F): CA 61.515 61.515 61.137 0.378 RESID 33 (F): CB 39.353 39.353 38.967 0.387 RESID 33 (F): H 9.246 9.246 8.815 0.431 RESID 34 (D): N 119.331 119.331 120.129 -0.798 RESID 34 (D): HA 4.528 4.528 4.419 0.109 RESID 34 (D): CA 58.608 58.608 57.924 0.684 RESID 34 (D): CB 39.921 39.921 40.705 -0.783 RESID 34 (D): H 9.507 9.507 8.761 0.746 RESID 35 (E): N 118.378 118.378 119.232 -0.854 RESID 35 (E): HA 4.201 4.201 4.100 0.101 RESID 35 (E): CA 59.722 59.722 59.213 0.509 RESID 35 (E): CB 29.559 29.559 29.543 0.016 RESID 35 (E): H 7.334 7.334 7.670 -0.336 RESID 36 (I): N 119.241 119.241 120.832 -1.591 RESID 36 (I): HA 3.443 3.443 3.548 -0.105 RESID 36 (I): CA 66.761 66.761 65.391 1.370 RESID 36 (I): CB 38.452 38.452 37.561 0.891 RESID 36 (I): H 8.054 8.054 7.750 0.304 RESID 37 (Q): N 117.541 117.541 118.536 -0.995 RESID 37 (Q): HA 4.405 4.405 3.893 0.512 RESID 37 (Q): CA 60.016 60.016 58.975 1.040 RESID 37 (Q): CB 28.383 28.383 28.691 -0.308 RESID 37 (Q): H 8.517 8.517 8.293 0.224 RESID 38 (Q): N 113.900 113.900 118.027 -4.127 RESID 38 (Q): HA 4.244 4.244 4.060 0.184 RESID 38 (Q): CA 58.522 58.522 58.273 0.249 RESID 38 (Q): CB 30.195 30.195 28.742 1.453 RESID 38 (Q): H 8.023 8.023 7.747 0.276 RESID 39 (K): N 117.850 117.850 119.420 -1.570 RESID 39 (K): HA 4.156 4.156 3.947 0.209 RESID 39 (K): CA 58.883 58.883 58.978 -0.095 RESID 39 (K): CB 32.919 32.919 31.991 0.928 RESID 39 (K): H 8.480 8.480 8.228 0.252 RESID 40 (L): N 114.726 114.726 115.867 -1.141 RESID 40 (L): HA 4.183 4.183 4.364 -0.181 RESID 40 (L): CA 54.230 54.230 54.554 -0.324 RESID 40 (L): CB 41.789 41.789 42.594 -0.805 RESID 40 (L): H 8.427 8.427 7.776 0.651 RESID 41 (H): N 115.299 115.299 112.439 2.860 RESID 41 (H): HA 2.445 2.445 3.178 -0.733 RESID 41 (H): CA 53.723 53.723 56.617 -2.894 RESID 41 (H): CB 25.218 25.218 26.011 -0.793 RESID 41 (H): H 7.466 7.466 7.329 0.137 RESID 42 (C): N 116.999 116.999 111.194 5.805 RESID 42 (C): HA 5.064 5.064 4.823 0.241 RESID 42 (C): CA 53.833 53.833 55.810 -1.977 RESID 42 (C): CB 47.778 47.778 31.101 16.677 RESID 42 (C): H 8.205 8.205 7.466 0.739 RESID 43 (C): N 117.175 117.175 122.267 -5.092 RESID 43 (C): HA 5.142 5.142 5.023 0.119 RESID 43 (C): CA 54.441 54.441 58.179 -3.738 RESID 43 (C): CB 42.928 42.928 29.629 13.299 RESID 43 (C): H 9.131 9.131 8.458 0.673 RESID 44 (G): N 113.879 113.879 114.877 -0.998 RESID 44 (G): CA 43.550 43.550 45.391 -1.841 RESID 44 (G): H 8.913 8.913 8.515 0.398 RESID 45 (A): N 122.305 122.305 122.840 -0.535 RESID 45 (A): HA 4.524 4.524 4.146 0.378 RESID 45 (A): CA 53.824 53.824 55.215 -1.391 RESID 45 (A): CB 18.722 18.722 19.547 -0.826 RESID 45 (A): H 9.057 9.057 8.262 0.795 RESID 46 (D): N 119.678 119.678 114.737 4.941 RESID 46 (D): HA 4.613 4.613 4.849 -0.236 RESID 46 (D): CA 57.097 57.097 54.250 2.847 RESID 46 (D): CB 42.478 42.478 43.345 -0.867 RESID 46 (D): H 9.741 9.741 8.077 1.664 RESID 47 (S): N 112.389 112.389 111.231 1.158 RESID 47 (S): HA 4.654 4.654 4.846 -0.192 RESID 47 (S): CA 57.626 57.626 56.763 0.863 RESID 47 (S): CB 64.037 64.037 63.183 0.854 RESID 47 (S): H 7.798 7.798 7.575 0.223 RESID 48 (P): HA 4.145 4.145 4.493 -0.348 RESID 48 (P): CA 65.130 65.130 64.082 1.048 RESID 48 (P): CB 32.347 32.347 32.130 0.217 RESID 49 (K): N 115.074 115.074 117.408 -2.334 RESID 49 (K): HA 4.217 4.217 4.100 0.117 RESID 49 (K): CA 57.299 57.299 58.356 -1.057 RESID 49 (K): CB 30.913 30.913 31.270 -0.357 RESID 49 (K): H 8.151 8.151 8.154 -0.003 RESID 50 (D): N 122.818 122.818 118.823 3.995 RESID 50 (D): HA 4.312 4.312 4.312 -0.000 RESID 50 (D): CA 57.249 57.249 56.445 0.804 RESID 50 (D): CB 41.481 41.481 40.431 1.050 RESID 50 (D): H 8.149 8.149 7.652 0.497 RESID 51 (Y): N 114.312 114.312 116.401 -2.089 RESID 51 (Y): HA 4.376 4.376 4.323 0.053 RESID 51 (Y): CA 58.836 58.836 59.557 -0.721 RESID 51 (Y): CB 38.904 38.904 39.430 -0.526 RESID 51 (Y): H 7.260 7.260 7.530 -0.270 RESID 52 (G): N 109.793 109.793 106.506 3.287 RESID 52 (G): CA 45.839 45.839 45.510 0.330 RESID 52 (G): H 7.967 7.967 7.566 0.401 RESID 53 (E): N 123.571 123.571 122.144 1.427 RESID 53 (E): HA 4.202 4.202 4.607 -0.405 RESID 53 (E): CA 57.105 57.105 56.177 0.928 RESID 53 (E): CB 30.020 30.020 29.849 0.171 RESID 53 (E): H 8.788 8.788 8.694 0.094 RESID 54 (N): N 115.160 115.160 118.833 -3.673 RESID 54 (N): HA 5.222 5.222 4.912 0.310 RESID 54 (N): CA 50.964 50.964 52.412 -1.448 RESID 54 (N): CB 40.400 40.400 39.574 0.826 RESID 54 (N): H 7.853 7.853 8.340 -0.487 RESID 55 (P): HA 4.045 4.045 4.263 -0.218 RESID 55 (P): CA 61.288 61.288 61.440 -0.152 RESID 55 (P): CB 30.671 30.671 31.240 -0.569 RESID 56 (P): HA 4.533 4.533 4.331 0.202 RESID 56 (P): CA 61.694 61.694 61.967 -0.273 RESID 56 (P): CB 33.457 33.457 32.301 1.156 RESID 57 (T): N 116.449 116.449 115.664 0.785 RESID 57 (T): HA 3.832 3.832 3.944 -0.112 RESID 57 (T): CA 65.318 65.318 64.816 0.502 RESID 57 (T): CB 68.433 68.433 68.511 -0.078 RESID 57 (T): H 8.894 8.894 8.757 0.137 RESID 58 (S): N 113.767 113.767 116.339 -2.572 RESID 58 (S): HA 4.409 4.409 4.479 -0.070 RESID 58 (S): CA 59.123 59.123 60.908 -1.785 RESID 58 (S): CB 62.669 62.669 62.681 -0.012 RESID 58 (S): H 7.839 7.839 8.286 -0.447 RESID 59 (C): N 117.062 117.062 119.108 -2.046 RESID 59 (C): HA 4.782 4.782 4.623 0.159 RESID 59 (C): CA 60.912 60.912 60.045 0.867 RESID 59 (C): CB 45.817 45.817 26.177 19.640 RESID 59 (C): H 7.397 7.397 7.773 -0.376 RESID 60 (S): N 112.368 112.368 111.927 0.441 RESID 60 (S): HA 4.258 4.258 4.550 -0.292 RESID 60 (S): CA 56.925 56.925 56.167 0.758 RESID 60 (S): CB 67.049 67.049 66.246 0.803 RESID 60 (S): H 7.486 7.486 7.265 0.221 RESID 61 (K): N 120.402 120.402 121.674 -1.272 RESID 61 (K): HA 4.391 4.391 4.534 -0.143 RESID 61 (K): CA 56.317 56.317 57.265 -0.948 RESID 61 (K): CB 35.944 35.944 34.781 1.163 RESID 61 (K): H 7.918 7.918 8.058 -0.140 RESID 62 (D): N 128.253 128.253 124.754 3.499 RESID 62 (D): HA 4.280 4.280 4.350 -0.070 RESID 62 (D): CA 55.699 55.699 55.033 0.666 RESID 62 (D): CB 39.522 39.522 39.969 -0.447 RESID 62 (D): H 9.517 9.517 8.912 0.605 RESID 63 (G): N 103.421 103.421 104.431 -1.010 RESID 63 (G): CA 45.202 45.202 45.343 -0.141 RESID 63 (G): H 8.597 8.597 8.427 0.170 RESID 64 (V): N 122.304 122.304 118.816 3.488 RESID 64 (V): HA 4.059 4.059 4.272 -0.213 RESID 64 (V): CA 61.642 61.642 60.251 1.391 RESID 64 (V): CB 33.283 33.283 35.391 -2.108 RESID 64 (V): H 7.630 7.630 7.099 0.531 RESID 65 (Q): N 126.376 126.376 123.756 2.620 RESID 65 (Q): HA 4.123 4.123 4.272 -0.149 RESID 65 (Q): CA 54.984 54.984 54.380 0.604 RESID 65 (Q): CB 30.137 30.137 30.964 -0.827 RESID 65 (Q): H 8.366 8.366 8.346 0.020 RESID 66 (F): N 126.770 126.770 126.111 0.659 RESID 66 (F): HA 4.925 4.925 4.541 0.384 RESID 66 (F): CA 55.442 55.442 57.087 -1.645 RESID 66 (F): CB 37.592 37.592 37.735 -0.143 RESID 66 (F): H 8.606 8.606 8.194 0.412 RESID 67 (T): N 110.796 110.796 113.215 -2.419 RESID 67 (T): HA 4.378 4.378 4.416 -0.038 RESID 67 (T): CA 62.290 62.290 61.417 0.873 RESID 67 (T): CB 69.730 69.730 69.538 0.192 RESID 67 (T): H 8.105 8.105 8.170 -0.065 RESID 68 (E): N 122.415 122.415 120.248 2.167 RESID 68 (E): HA 4.636 4.636 4.596 0.040 RESID 68 (E): CA 55.269 55.269 54.356 0.913 RESID 68 (E): CB 32.089 32.089 31.714 0.375 RESID 68 (E): H 8.171 8.171 7.853 0.318 RESID 69 (G): N 109.155 109.155 109.305 -0.150 RESID 69 (G): CA 44.361 44.361 44.982 -0.621 RESID 69 (G): H 8.870 8.870 8.662 0.208 RESID 70 (C): N 116.376 116.376 119.759 -3.383 RESID 70 (C): HA 4.445 4.445 4.541 -0.096 RESID 70 (C): CA 56.449 56.449 60.404 -3.955 RESID 70 (C): CB 41.791 41.791 27.861 13.930 RESID 70 (C): H 8.335 8.335 8.303 0.032 RESID 71 (I): N 121.812 121.812 121.016 0.796 RESID 71 (I): HA 3.519 3.519 3.551 -0.032 RESID 71 (I): CA 66.807 66.807 66.116 0.691 RESID 71 (I): CB 36.826 36.826 37.614 -0.788 RESID 71 (I): H 9.129 9.129 8.661 0.468 RESID 72 (K): N 121.424 121.424 118.838 2.586 RESID 72 (K): HA 4.015 4.015 4.143 -0.128 RESID 72 (K): CA 59.203 59.203 59.597 -0.394 RESID 72 (K): CB 32.083 32.083 32.224 -0.141 RESID 72 (K): H 8.179 8.179 8.381 -0.202 RESID 73 (K): N 115.131 115.131 120.141 -5.010 RESID 73 (K): HA 4.183 4.183 4.135 0.048 RESID 73 (K): CA 57.742 57.742 59.144 -1.402 RESID 73 (K): CB 32.182 32.182 32.116 0.066 RESID 73 (K): H 7.287 7.287 7.273 0.014 RESID 74 (V): N 117.637 117.637 116.085 1.552 RESID 74 (V): HA 3.632 3.632 3.728 -0.096 RESID 74 (V): CA 65.939 65.939 66.543 -0.604 RESID 74 (V): CB 31.432 31.432 30.567 0.865 RESID 74 (V): H 8.398 8.398 8.511 -0.113 RESID 75 (S): N 117.090 117.090 115.505 1.585 RESID 75 (S): HA 4.144 4.144 4.179 -0.035 RESID 75 (S): CA 61.816 61.816 60.824 0.992 RESID 75 (S): CB 62.840 62.840 62.638 0.202 RESID 75 (S): H 8.249 8.249 7.783 0.466 RESID 76 (D): N 121.102 121.102 122.803 -1.701 RESID 76 (D): HA 4.476 4.476 4.376 0.100 RESID 76 (D): CA 56.417 56.417 57.578 -1.161 RESID 76 (D): CB 40.436 40.436 40.819 -0.383 RESID 76 (D): H 8.240 8.240 7.439 0.801 RESID 77 (L): N 119.967 119.967 116.162 3.805 RESID 77 (L): HA 4.211 4.211 4.129 0.082 RESID 77 (L): CA 56.660 56.660 57.897 -1.236 RESID 77 (L): CB 42.216 42.216 41.762 0.454 RESID 77 (L): H 7.728 7.728 7.594 0.134 RESID 78 (S): N 113.729 113.729 113.821 -0.092 RESID 78 (S): HA 4.379 4.379 4.242 0.137 RESID 78 (S): CA 59.286 59.286 60.630 -1.344 RESID 78 (S): CB 63.761 63.761 63.827 -0.066 RESID 78 (S): H 7.873 7.873 7.513 0.360 RESID 79 (K): N 121.616 121.616 119.258 2.358 RESID 79 (K): HA 4.288 4.288 4.338 -0.050 RESID 79 (K): CA 56.416 56.416 55.851 0.565 RESID 79 (K): CB 32.842 32.842 32.919 -0.077 RESID 79 (K): H 7.741 7.741 7.727 0.014 RESID 80 (A): N 124.562 124.562 124.812 -0.250 RESID 80 (A): HA 4.274 4.274 4.159 0.115 RESID 80 (A): CA 52.613 52.613 53.698 -1.085 RESID 80 (A): CB 19.270 19.270 19.083 0.187 RESID 80 (A): H 8.044 8.044 7.711 0.333 N HA C CA CB H RESID 3 (N): -2.738 -0.053 ----- -0.011 -0.502 0.178 RESID 4 (E): 1.486 -0.193 ----- 0.460 1.548 -0.462 RESID 5 (K): 1.621 -0.111 ----- 0.864 -0.567 0.479 RESID 6 (P): ----- -0.070 ----- 0.853 -0.540 ----- RESID 7 (K): 1.117 -0.248 ----- 1.508 -0.701 0.235 RESID 8 (V): -0.434 -0.206 ----- 1.271 -0.883 -0.202 RESID 9 (K): 0.686 -0.091 ----- -1.324 0.238 -0.267 RESID 10 (K): 4.470 -0.256 ----- 1.321 1.985 -0.335 RESID 11 (H): 3.274 0.181 ----- -0.647 0.360 0.523 RESID 12 (I): 1.114 0.545 ----- -1.242 1.069 0.345 RESID 13 (T): 2.221 -0.022 ----- -1.892 0.242 0.282 RESID 14 (S): -0.519 0.008 ----- -1.629 0.089 0.153 RESID 15 (A): -0.166 -0.007 ----- -0.042 0.474 0.926 RESID 16 (L): -3.636 -0.044 ----- -0.517 -0.380 -0.279 RESID 17 (K): 1.260 -0.077 ----- -1.104 -0.192 0.170 RESID 18 (K): -1.393 0.026 ----- -0.333 -0.058 0.292 RESID 19 (L): -3.930 0.246 ----- -0.471 0.112 -0.464 RESID 20 (V): 3.172 0.080 ----- 1.267 -0.536 0.112 RESID 21 (D): -1.081 0.022 ----- 0.230 -0.051 0.120 RESID 22 (K): -1.728 0.128 ----- 0.818 1.963 -0.268 RESID 23 (Y): 0.733 -0.425 ----- 1.295 1.313 0.453 RESID 24 (R): -5.019 -0.253 ----- 0.945 -0.143 -0.013 RESID 25 (N): -3.553 0.229 ----- -1.069 0.055 0.075 RESID 26 (D): -0.143 0.014 ----- 0.285 0.244 -0.540 RESID 27 (E): 1.308 -0.108 ----- -0.473 -0.148 0.186 RESID 28 (H): 1.014 0.129 ----- 0.546 -2.056 -0.070 RESID 29 (V): 2.761 -0.313 ----- 0.397 -0.066 0.380 RESID 30 (R): -1.027 0.389 ----- 0.732 0.623 0.122 RESID 31 (K): -2.186 0.031 ----- 0.235 0.600 -0.029 RESID 32 (V): -2.016 0.035 ----- -0.487 0.139 0.417 RESID 33 (F): 0.732 0.070 ----- 0.378 0.387 0.431 RESID 34 (D): -0.798 0.109 ----- 0.684 -0.783 0.746 RESID 35 (E): -0.854 0.101 ----- 0.509 0.016 -0.336 RESID 36 (I): -1.591 -0.105 ----- 1.370 0.891 0.304 RESID 37 (Q): -0.995 0.512 ----- 1.040 -0.308 0.224 RESID 38 (Q): -4.127 0.184 ----- 0.249 1.453 0.276 RESID 39 (K): -1.570 0.209 ----- -0.095 0.928 0.252 RESID 40 (L): -1.141 -0.181 ----- -0.324 -0.805 0.651 RESID 41 (H): 2.860 -0.733 ----- -2.894 -0.793 0.137 RESID 42 (C): 5.805 0.241 ----- -1.977 16.677 0.739 RESID 43 (C): -5.092 0.119 ----- -3.738 13.299 0.673 RESID 44 (G): -0.998 ----- ----- -1.841 ----- 0.398 RESID 45 (A): -0.535 0.378 ----- -1.391 -0.826 0.795 RESID 46 (D): 4.941 -0.236 ----- 2.847 -0.867 1.664 RESID 47 (S): 1.158 -0.192 ----- 0.863 0.854 0.223 RESID 48 (P): ----- -0.348 ----- 1.048 0.217 ----- RESID 49 (K): -2.334 0.117 ----- -1.057 -0.357 -0.003 RESID 50 (D): 3.995 -0.000 ----- 0.804 1.050 0.497 RESID 51 (Y): -2.089 0.053 ----- -0.721 -0.526 -0.270 RESID 52 (G): 3.287 ----- ----- 0.330 ----- 0.401 RESID 53 (E): 1.427 -0.405 ----- 0.928 0.171 0.094 RESID 54 (N): -3.673 0.310 ----- -1.448 0.826 -0.487 RESID 55 (P): ----- -0.218 ----- -0.152 -0.569 ----- RESID 56 (P): ----- 0.202 ----- -0.273 1.156 ----- RESID 57 (T): 0.785 -0.112 ----- 0.502 -0.078 0.137 RESID 58 (S): -2.572 -0.070 ----- -1.785 -0.012 -0.447 RESID 59 (C): -2.046 0.159 ----- 0.867 19.640 -0.376 RESID 60 (S): 0.441 -0.292 ----- 0.758 0.803 0.221 RESID 61 (K): -1.272 -0.143 ----- -0.948 1.163 -0.140 RESID 62 (D): 3.499 -0.070 ----- 0.666 -0.447 0.605 RESID 63 (G): -1.010 ----- ----- -0.141 ----- 0.170 RESID 64 (V): 3.488 -0.213 ----- 1.391 -2.108 0.531 RESID 65 (Q): 2.620 -0.149 ----- 0.604 -0.827 0.020 RESID 66 (F): 0.659 0.384 ----- -1.645 -0.143 0.412 RESID 67 (T): -2.419 -0.038 ----- 0.873 0.192 -0.065 RESID 68 (E): 2.167 0.040 ----- 0.913 0.375 0.318 RESID 69 (G): -0.150 ----- ----- -0.621 ----- 0.208 RESID 70 (C): -3.383 -0.096 ----- -3.955 13.930 0.032 RESID 71 (I): 0.796 -0.032 ----- 0.691 -0.788 0.468 RESID 72 (K): 2.586 -0.128 ----- -0.394 -0.141 -0.202 RESID 73 (K): -5.010 0.048 ----- -1.402 0.066 0.014 RESID 74 (V): 1.552 -0.096 ----- -0.604 0.865 -0.113 RESID 75 (S): 1.585 -0.035 ----- 0.992 0.202 0.466 RESID 76 (D): -1.701 0.100 ----- -1.161 -0.383 0.801 RESID 77 (L): 3.805 0.082 ----- -1.236 0.454 0.134 RESID 78 (S): -0.092 0.137 ----- -1.344 -0.066 0.360 RESID 79 (K): 2.358 -0.050 ----- 0.565 -0.077 0.014 RESID 80 (A): -0.250 0.115 ----- -1.085 0.187 0.333 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 75 Average Difference: 0.010 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 83 Average Difference: 0.002 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 79 Average Difference: 0.130 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.791 ppm Count: 75 Average Difference: -0.911 +/- 3.705 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 75 Average Difference: -0.191 +/- 0.381 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 114.157 1.497 RESID 2 (S): HA 4.496 4.496 4.608 -0.112 RESID 2 (S): CA 58.438 58.438 58.489 -0.051 RESID 2 (S): CB 63.859 63.859 64.781 -0.922 RESID 2 (S): H 8.716 8.716 8.477 0.239 RESID 3 (N): N 120.885 120.885 120.245 0.640 RESID 3 (N): HA 4.728 4.728 4.708 0.020 RESID 3 (N): CA 53.319 53.319 52.756 0.563 RESID 3 (N): CB 38.647 38.647 38.791 -0.144 RESID 3 (N): H 8.703 8.703 8.011 0.692 RESID 4 (E): N 120.920 120.920 118.756 2.164 RESID 4 (E): HA 4.272 4.272 4.122 0.150 RESID 4 (E): CA 56.434 56.434 57.328 -0.894 RESID 4 (E): CB 30.469 30.469 28.470 1.999 RESID 4 (E): H 8.261 8.261 8.584 -0.323 RESID 5 (K): N 124.113 124.113 120.819 3.294 RESID 5 (K): HA 4.548 4.548 4.801 -0.253 RESID 5 (K): CA 54.630 54.630 54.018 0.612 RESID 5 (K): CB 32.094 32.094 32.204 -0.110 RESID 5 (K): H 8.452 8.452 8.252 0.200 RESID 6 (P): HA 4.382 4.382 4.583 -0.201 RESID 6 (P): CA 63.366 63.366 62.562 0.804 RESID 6 (P): CB 32.133 32.133 32.978 -0.845 RESID 7 (K): N 121.721 121.721 120.283 1.438 RESID 7 (K): HA 4.282 4.282 4.464 -0.182 RESID 7 (K): CA 56.580 56.580 55.742 0.838 RESID 7 (K): CB 32.989 32.989 31.986 1.003 RESID 7 (K): H 8.449 8.449 8.314 0.135 RESID 8 (V): N 121.294 121.294 123.520 -2.226 RESID 8 (V): HA 4.030 4.030 4.405 -0.375 RESID 8 (V): CA 62.751 62.751 60.513 2.238 RESID 8 (V): CB 32.778 32.778 34.254 -1.476 RESID 8 (V): H 8.062 8.062 8.353 -0.291 RESID 9 (K): N 125.108 125.108 125.096 0.012 RESID 9 (K): HA 4.201 4.201 4.274 -0.073 RESID 9 (K): CA 57.275 57.275 58.962 -1.687 RESID 9 (K): CB 32.882 32.882 32.474 0.408 RESID 9 (K): H 8.429 8.429 8.809 -0.380 RESID 10 (K): N 122.428 122.428 117.879 4.549 RESID 10 (K): HA 4.200 4.200 4.411 -0.211 RESID 10 (K): CA 57.424 57.424 56.091 1.333 RESID 10 (K): CB 32.908 32.908 30.927 1.981 RESID 10 (K): H 8.322 8.322 8.544 -0.222 RESID 11 (H): N 119.909 119.909 117.138 2.771 RESID 11 (H): HA 4.611 4.611 4.419 0.192 RESID 11 (H): CA 56.994 56.994 58.687 -1.693 RESID 11 (H): CB 29.609 29.609 28.721 0.888 RESID 11 (H): H 8.402 8.402 7.879 0.523 RESID 12 (I): N 121.819 121.819 120.539 1.280 RESID 12 (I): HA 3.859 3.859 3.352 0.507 RESID 12 (I): CA 63.365 63.365 64.817 -1.452 RESID 12 (I): CB 38.355 38.355 37.306 1.049 RESID 12 (I): H 8.152 8.152 7.328 0.824 RESID 13 (T): N 116.420 116.420 113.977 2.443 RESID 13 (T): HA 3.933 3.933 3.920 0.013 RESID 13 (T): CA 64.847 64.847 66.631 -1.784 RESID 13 (T): CB 68.899 68.899 68.261 0.638 RESID 13 (T): H 8.095 8.095 7.816 0.279 RESID 14 (S): N 116.367 116.367 117.336 -0.969 RESID 14 (S): HA 4.230 4.230 4.243 -0.013 RESID 14 (S): CA 60.111 60.111 61.267 -1.155 RESID 14 (S): CB 63.317 63.317 63.138 0.179 RESID 14 (S): H 8.111 8.111 7.824 0.287 RESID 15 (A): N 124.756 124.756 124.984 -0.228 RESID 15 (A): HA 4.130 4.130 4.191 -0.061 RESID 15 (A): CA 54.838 54.838 54.830 0.008 RESID 15 (A): CB 18.765 18.765 18.478 0.287 RESID 15 (A): H 8.248 8.248 7.581 0.667 RESID 16 (L): N 116.067 116.067 119.942 -3.875 RESID 16 (L): HA 4.039 4.039 4.160 -0.121 RESID 16 (L): CA 57.875 57.875 58.465 -0.590 RESID 16 (L): CB 41.392 41.392 41.772 -0.380 RESID 16 (L): H 8.188 8.188 8.664 -0.476 RESID 17 (K): N 119.021 119.021 118.197 0.824 RESID 17 (K): HA 3.829 3.829 3.951 -0.122 RESID 17 (K): CA 58.926 58.926 59.354 -0.428 RESID 17 (K): CB 31.963 31.963 31.960 0.003 RESID 17 (K): H 7.870 7.870 7.908 -0.038 RESID 18 (K): N 117.677 117.677 119.415 -1.738 RESID 18 (K): HA 4.111 4.111 4.103 0.008 RESID 18 (K): CA 58.704 58.704 58.801 -0.097 RESID 18 (K): CB 32.220 32.220 32.529 -0.309 RESID 18 (K): H 7.598 7.598 7.499 0.099 RESID 19 (L): N 117.430 117.430 121.112 -3.682 RESID 19 (L): HA 4.075 4.075 3.890 0.185 RESID 19 (L): CA 57.521 57.521 57.948 -0.427 RESID 19 (L): CB 41.955 41.955 41.744 0.211 RESID 19 (L): H 7.594 7.594 7.950 -0.356 RESID 20 (V): N 118.252 118.252 115.058 3.194 RESID 20 (V): HA 3.363 3.363 3.419 -0.056 RESID 20 (V): CA 66.046 66.046 64.353 1.693 RESID 20 (V): CB 31.156 31.156 31.841 -0.685 RESID 20 (V): H 7.662 7.662 7.539 0.123 RESID 21 (D): N 119.557 119.557 119.585 -0.028 RESID 21 (D): HA 4.470 4.470 4.454 0.016 RESID 21 (D): CA 56.646 56.646 56.548 0.098 RESID 21 (D): CB 40.915 40.915 40.890 0.025 RESID 21 (D): H 7.645 7.645 7.506 0.139 RESID 22 (K): N 117.493 117.493 118.611 -1.118 RESID 22 (K): HA 4.555 4.555 4.511 0.044 RESID 22 (K): CA 56.271 56.271 55.011 1.260 RESID 22 (K): CB 33.805 33.805 31.866 1.939 RESID 22 (K): H 7.782 7.782 8.046 -0.264 RESID 23 (Y): N 121.877 121.877 121.285 0.592 RESID 23 (Y): HA 3.699 3.699 4.127 -0.428 RESID 23 (Y): CA 63.376 63.376 61.885 1.491 RESID 23 (Y): CB 40.332 40.332 39.057 1.275 RESID 23 (Y): H 7.738 7.738 7.238 0.500 RESID 24 (R): N 111.739 111.739 116.766 -5.027 RESID 24 (R): HA 4.142 4.142 4.389 -0.247 RESID 24 (R): CA 57.874 57.874 56.834 1.040 RESID 24 (R): CB 29.799 29.799 29.774 0.025 RESID 24 (R): H 8.577 8.577 8.667 -0.090 RESID 25 (N): N 113.359 113.359 117.170 -3.811 RESID 25 (N): HA 5.020 5.020 4.823 0.197 RESID 25 (N): CA 53.315 53.315 54.157 -0.842 RESID 25 (N): CB 40.874 40.874 41.047 -0.173 RESID 25 (N): H 7.711 7.711 7.686 0.025 RESID 26 (D): N 120.181 120.181 120.914 -0.733 RESID 26 (D): HA 4.931 4.931 4.919 0.012 RESID 26 (D): CA 53.596 53.596 53.021 0.575 RESID 26 (D): CB 43.635 43.635 42.264 1.371 RESID 26 (D): H 7.424 7.424 8.247 -0.823 RESID 27 (E): N 126.678 126.678 125.800 0.878 RESID 27 (E): HA 3.802 3.802 3.846 -0.044 RESID 27 (E): CA 59.190 59.190 59.744 -0.554 RESID 27 (E): CB 29.759 29.759 29.322 0.438 RESID 27 (E): H 9.073 9.073 8.900 0.173 RESID 28 (H): N 118.927 118.927 118.106 0.821 RESID 28 (H): HA 4.411 4.411 4.328 0.083 RESID 28 (H): CA 58.777 58.777 58.332 0.445 RESID 28 (H): CB 27.817 27.817 29.497 -1.680 RESID 28 (H): H 8.585 8.585 8.510 0.075 RESID 29 (V): N 120.860 120.860 117.778 3.082 RESID 29 (V): HA 3.440 3.440 3.849 -0.409 RESID 29 (V): CA 66.677 66.677 65.196 1.481 RESID 29 (V): CB 31.504 31.504 31.032 0.472 RESID 29 (V): H 7.811 7.811 7.485 0.326 RESID 30 (R): N 119.042 119.042 120.103 -1.061 RESID 30 (R): HA 3.876 3.876 3.686 0.190 RESID 30 (R): CA 60.274 60.274 59.704 0.570 RESID 30 (R): CB 30.055 30.055 29.381 0.673 RESID 30 (R): H 7.919 7.919 7.658 0.261 RESID 31 (K): N 116.630 116.630 118.715 -2.085 RESID 31 (K): HA 4.126 4.126 4.078 0.048 RESID 31 (K): CA 59.585 59.585 59.404 0.181 RESID 31 (K): CB 32.463 32.463 31.840 0.623 RESID 31 (K): H 7.583 7.583 7.630 -0.047 RESID 32 (V): N 118.507 118.507 120.051 -1.544 RESID 32 (V): HA 3.785 3.785 3.864 -0.079 RESID 32 (V): CA 66.099 66.099 65.299 0.800 RESID 32 (V): CB 32.270 32.270 31.529 0.741 RESID 32 (V): H 7.576 7.576 7.335 0.241 RESID 33 (F): N 120.874 120.874 120.055 0.819 RESID 33 (F): HA 4.276 4.276 4.197 0.079 RESID 33 (F): CA 61.515 61.515 61.169 0.346 RESID 33 (F): CB 39.353 39.353 39.297 0.056 RESID 33 (F): H 9.246 9.246 8.936 0.310 RESID 34 (D): N 119.331 119.331 120.921 -1.590 RESID 34 (D): HA 4.528 4.528 4.409 0.119 RESID 34 (D): CA 58.608 58.608 57.940 0.668 RESID 34 (D): CB 39.921 39.921 40.862 -0.941 RESID 34 (D): H 9.507 9.507 8.673 0.834 RESID 35 (E): N 118.378 118.378 119.405 -1.027 RESID 35 (E): HA 4.201 4.201 4.091 0.110 RESID 35 (E): CA 59.722 59.722 59.128 0.594 RESID 35 (E): CB 29.559 29.559 29.543 0.016 RESID 35 (E): H 7.334 7.334 7.595 -0.261 RESID 36 (I): N 119.241 119.241 120.678 -1.437 RESID 36 (I): HA 3.443 3.443 3.578 -0.135 RESID 36 (I): CA 66.761 66.761 65.239 1.522 RESID 36 (I): CB 38.452 38.452 37.600 0.852 RESID 36 (I): H 8.054 8.054 7.546 0.508 RESID 37 (Q): N 117.541 117.541 118.794 -1.253 RESID 37 (Q): HA 4.405 4.405 3.898 0.507 RESID 37 (Q): CA 60.016 60.016 59.018 0.998 RESID 37 (Q): CB 28.383 28.383 28.661 -0.278 RESID 37 (Q): H 8.517 8.517 8.294 0.223 RESID 38 (Q): N 113.900 113.900 117.807 -3.907 RESID 38 (Q): HA 4.244 4.244 4.050 0.194 RESID 38 (Q): CA 58.522 58.522 58.243 0.279 RESID 38 (Q): CB 30.195 30.195 28.744 1.451 RESID 38 (Q): H 8.023 8.023 7.785 0.238 RESID 39 (K): N 117.850 117.850 119.746 -1.896 RESID 39 (K): HA 4.156 4.156 3.921 0.234 RESID 39 (K): CA 58.883 58.883 58.978 -0.096 RESID 39 (K): CB 32.919 32.919 32.032 0.887 RESID 39 (K): H 8.480 8.480 8.134 0.346 RESID 40 (L): N 114.726 114.726 115.947 -1.221 RESID 40 (L): HA 4.183 4.183 4.371 -0.188 RESID 40 (L): CA 54.230 54.230 53.930 0.300 RESID 40 (L): CB 41.789 41.789 42.603 -0.814 RESID 40 (L): H 8.427 8.427 7.779 0.648 RESID 41 (H): N 115.299 115.299 114.187 1.112 RESID 41 (H): HA 2.445 2.445 3.128 -0.683 RESID 41 (H): CA 53.723 53.723 56.544 -2.821 RESID 41 (H): CB 25.218 25.218 25.637 -0.419 RESID 41 (H): H 7.466 7.466 7.360 0.106 RESID 42 (C): N 116.999 116.999 110.929 6.070 RESID 42 (C): HA 5.064 5.064 4.849 0.215 RESID 42 (C): CA 53.833 53.833 55.855 -2.022 RESID 42 (C): CB 47.778 47.778 31.152 16.626 RESID 42 (C): H 8.205 8.205 7.472 0.733 RESID 43 (C): N 117.175 117.175 121.937 -4.762 RESID 43 (C): HA 5.142 5.142 5.110 0.032 RESID 43 (C): CA 54.441 54.441 58.254 -3.813 RESID 43 (C): CB 42.928 42.928 30.066 12.863 RESID 43 (C): H 9.131 9.131 8.425 0.706 RESID 44 (G): N 113.879 113.879 114.255 -0.376 RESID 44 (G): CA 43.550 43.550 45.502 -1.952 RESID 44 (G): H 8.913 8.913 8.544 0.369 RESID 45 (A): N 122.305 122.305 122.368 -0.063 RESID 45 (A): HA 4.524 4.524 4.160 0.364 RESID 45 (A): CA 53.824 53.824 55.119 -1.295 RESID 45 (A): CB 18.722 18.722 19.796 -1.073 RESID 45 (A): H 9.057 9.057 8.199 0.858 RESID 46 (D): N 119.678 119.678 115.003 4.675 RESID 46 (D): HA 4.613 4.613 4.907 -0.294 RESID 46 (D): CA 57.097 57.097 54.623 2.474 RESID 46 (D): CB 42.478 42.478 43.401 -0.923 RESID 46 (D): H 9.741 9.741 7.962 1.779 RESID 47 (S): N 112.389 112.389 112.853 -0.464 RESID 47 (S): HA 4.654 4.654 4.859 -0.205 RESID 47 (S): CA 57.626 57.626 57.054 0.571 RESID 47 (S): CB 64.037 64.037 64.528 -0.492 RESID 47 (S): H 7.798 7.798 7.498 0.300 RESID 48 (P): HA 4.145 4.145 4.536 -0.391 RESID 48 (P): CA 65.130 65.130 64.258 0.872 RESID 48 (P): CB 32.347 32.347 32.164 0.183 RESID 49 (K): N 115.074 115.074 117.385 -2.311 RESID 49 (K): HA 4.217 4.217 4.097 0.120 RESID 49 (K): CA 57.299 57.299 58.221 -0.923 RESID 49 (K): CB 30.913 30.913 31.165 -0.251 RESID 49 (K): H 8.151 8.151 8.165 -0.014 RESID 50 (D): N 122.818 122.818 119.075 3.743 RESID 50 (D): HA 4.312 4.312 4.308 0.004 RESID 50 (D): CA 57.249 57.249 56.683 0.566 RESID 50 (D): CB 41.481 41.481 40.476 1.005 RESID 50 (D): H 8.149 8.149 7.669 0.480 RESID 51 (Y): N 114.312 114.312 116.721 -2.409 RESID 51 (Y): HA 4.376 4.376 4.380 -0.004 RESID 51 (Y): CA 58.836 58.836 59.723 -0.887 RESID 51 (Y): CB 38.904 38.904 39.402 -0.498 RESID 51 (Y): H 7.260 7.260 7.552 -0.292 RESID 52 (G): N 109.793 109.793 106.456 3.337 RESID 52 (G): CA 45.839 45.839 45.439 0.400 RESID 52 (G): H 7.967 7.967 7.437 0.530 RESID 53 (E): N 123.571 123.571 122.405 1.166 RESID 53 (E): HA 4.202 4.202 4.569 -0.367 RESID 53 (E): CA 57.105 57.105 56.187 0.918 RESID 53 (E): CB 30.020 30.020 29.626 0.394 RESID 53 (E): H 8.788 8.788 8.790 -0.002 RESID 54 (N): N 115.160 115.160 119.015 -3.855 RESID 54 (N): HA 5.222 5.222 4.915 0.307 RESID 54 (N): CA 50.964 50.964 52.416 -1.452 RESID 54 (N): CB 40.400 40.400 39.524 0.876 RESID 54 (N): H 7.853 7.853 8.317 -0.464 RESID 55 (P): HA 4.045 4.045 4.374 -0.329 RESID 55 (P): CA 61.288 61.288 61.521 -0.233 RESID 55 (P): CB 30.671 30.671 31.283 -0.612 RESID 56 (P): HA 4.533 4.533 4.343 0.190 RESID 56 (P): CA 61.694 61.694 62.015 -0.321 RESID 56 (P): CB 33.457 33.457 32.318 1.139 RESID 57 (T): N 116.449 116.449 115.361 1.088 RESID 57 (T): HA 3.832 3.832 3.925 -0.093 RESID 57 (T): CA 65.318 65.318 64.639 0.679 RESID 57 (T): CB 68.433 68.433 68.408 0.025 RESID 57 (T): H 8.894 8.894 8.641 0.253 RESID 58 (S): N 113.767 113.767 116.655 -2.888 RESID 58 (S): HA 4.409 4.409 4.306 0.103 RESID 58 (S): CA 59.123 59.123 60.388 -1.265 RESID 58 (S): CB 62.669 62.669 62.492 0.177 RESID 58 (S): H 7.839 7.839 8.346 -0.507 RESID 59 (C): N 117.062 117.062 118.454 -1.392 RESID 59 (C): HA 4.782 4.782 4.526 0.256 RESID 59 (C): CA 60.912 60.912 59.499 1.413 RESID 59 (C): CB 45.817 45.817 26.280 19.537 RESID 59 (C): H 7.397 7.397 7.595 -0.198 RESID 60 (S): N 112.368 112.368 111.688 0.680 RESID 60 (S): HA 4.258 4.258 4.598 -0.340 RESID 60 (S): CA 56.925 56.925 56.511 0.414 RESID 60 (S): CB 67.049 67.049 66.079 0.971 RESID 60 (S): H 7.486 7.486 7.253 0.233 RESID 61 (K): N 120.402 120.402 121.784 -1.382 RESID 61 (K): HA 4.391 4.391 4.613 -0.222 RESID 61 (K): CA 56.317 56.317 56.796 -0.479 RESID 61 (K): CB 35.944 35.944 34.990 0.954 RESID 61 (K): H 7.918 7.918 8.109 -0.191 RESID 62 (D): N 128.253 128.253 125.411 2.842 RESID 62 (D): HA 4.280 4.280 4.359 -0.079 RESID 62 (D): CA 55.699 55.699 55.040 0.659 RESID 62 (D): CB 39.522 39.522 40.188 -0.666 RESID 62 (D): H 9.517 9.517 8.933 0.584 RESID 63 (G): N 103.421 103.421 104.842 -1.421 RESID 63 (G): CA 45.202 45.202 45.284 -0.082 RESID 63 (G): H 8.597 8.597 8.381 0.216 RESID 64 (V): N 122.304 122.304 118.827 3.477 RESID 64 (V): HA 4.059 4.059 4.278 -0.219 RESID 64 (V): CA 61.642 61.642 60.254 1.388 RESID 64 (V): CB 33.283 33.283 34.523 -1.240 RESID 64 (V): H 7.630 7.630 7.108 0.522 RESID 65 (Q): N 126.376 126.376 124.325 2.051 RESID 65 (Q): HA 4.123 4.123 4.255 -0.132 RESID 65 (Q): CA 54.984 54.984 54.303 0.681 RESID 65 (Q): CB 30.137 30.137 30.944 -0.807 RESID 65 (Q): H 8.366 8.366 8.470 -0.104 RESID 66 (F): N 126.770 126.770 126.796 -0.026 RESID 66 (F): HA 4.925 4.925 4.538 0.387 RESID 66 (F): CA 55.442 55.442 56.779 -1.337 RESID 66 (F): CB 37.592 37.592 37.953 -0.361 RESID 66 (F): H 8.606 8.606 8.189 0.417 RESID 67 (T): N 110.796 110.796 113.750 -2.954 RESID 67 (T): HA 4.378 4.378 4.364 0.014 RESID 67 (T): CA 62.290 62.290 61.704 0.586 RESID 67 (T): CB 69.730 69.730 69.037 0.693 RESID 67 (T): H 8.105 8.105 8.224 -0.119 RESID 68 (E): N 122.415 122.415 120.475 1.940 RESID 68 (E): HA 4.636 4.636 4.604 0.032 RESID 68 (E): CA 55.269 55.269 54.675 0.594 RESID 68 (E): CB 32.089 32.089 31.569 0.520 RESID 68 (E): H 8.171 8.171 7.807 0.364 RESID 69 (G): N 109.155 109.155 109.292 -0.137 RESID 69 (G): CA 44.361 44.361 44.998 -0.637 RESID 69 (G): H 8.870 8.870 8.682 0.188 RESID 70 (C): N 116.376 116.376 119.710 -3.334 RESID 70 (C): HA 4.445 4.445 4.525 -0.080 RESID 70 (C): CA 56.449 56.449 60.525 -4.076 RESID 70 (C): CB 41.791 41.791 27.897 13.894 RESID 70 (C): H 8.335 8.335 8.175 0.160 RESID 71 (I): N 121.812 121.812 120.941 0.871 RESID 71 (I): HA 3.519 3.519 3.530 -0.011 RESID 71 (I): CA 66.807 66.807 66.124 0.683 RESID 71 (I): CB 36.826 36.826 37.598 -0.772 RESID 71 (I): H 9.129 9.129 8.703 0.426 RESID 72 (K): N 121.424 121.424 118.613 2.811 RESID 72 (K): HA 4.015 4.015 4.099 -0.084 RESID 72 (K): CA 59.203 59.203 59.635 -0.432 RESID 72 (K): CB 32.083 32.083 32.050 0.033 RESID 72 (K): H 8.179 8.179 8.410 -0.231 RESID 73 (K): N 115.131 115.131 119.879 -4.748 RESID 73 (K): HA 4.183 4.183 4.137 0.046 RESID 73 (K): CA 57.742 57.742 58.790 -1.048 RESID 73 (K): CB 32.182 32.182 32.021 0.161 RESID 73 (K): H 7.287 7.287 7.352 -0.065 RESID 74 (V): N 117.637 117.637 116.591 1.046 RESID 74 (V): HA 3.632 3.632 3.712 -0.080 RESID 74 (V): CA 65.939 65.939 66.505 -0.566 RESID 74 (V): CB 31.432 31.432 30.509 0.922 RESID 74 (V): H 8.398 8.398 8.510 -0.112 RESID 75 (S): N 117.090 117.090 114.924 2.166 RESID 75 (S): HA 4.144 4.144 4.221 -0.077 RESID 75 (S): CA 61.816 61.816 60.694 1.122 RESID 75 (S): CB 62.840 62.840 62.890 -0.050 RESID 75 (S): H 8.249 8.249 7.750 0.499 RESID 76 (D): N 121.102 121.102 122.615 -1.513 RESID 76 (D): HA 4.476 4.476 4.449 0.027 RESID 76 (D): CA 56.417 56.417 57.367 -0.950 RESID 76 (D): CB 40.436 40.436 41.229 -0.793 RESID 76 (D): H 8.240 8.240 7.504 0.736 RESID 77 (L): N 119.967 119.967 115.964 4.003 RESID 77 (L): HA 4.211 4.211 4.226 -0.015 RESID 77 (L): CA 56.660 56.660 57.592 -0.932 RESID 77 (L): CB 42.216 42.216 41.787 0.429 RESID 77 (L): H 7.728 7.728 7.739 -0.011 RESID 78 (S): N 113.729 113.729 115.239 -1.510 RESID 78 (S): HA 4.379 4.379 4.309 0.070 RESID 78 (S): CA 59.286 59.286 60.648 -1.362 RESID 78 (S): CB 63.761 63.761 63.441 0.320 RESID 78 (S): H 7.873 7.873 7.814 0.059 RESID 79 (K): N 121.616 121.616 120.347 1.269 RESID 79 (K): HA 4.288 4.288 4.541 -0.253 RESID 79 (K): CA 56.416 56.416 54.770 1.646 RESID 79 (K): CB 32.842 32.842 31.690 1.152 RESID 79 (K): H 7.741 7.741 7.737 0.004 RESID 80 (A): N 124.562 124.562 122.493 2.069 RESID 80 (A): HA 4.274 4.274 4.240 0.034 RESID 80 (A): CA 52.613 52.613 52.910 -0.297 RESID 80 (A): CB 19.270 19.270 19.699 -0.429 RESID 80 (A): H 8.044 8.044 7.271 0.773 N HA C CA CB H RESID 3 (N): 0.640 0.020 ----- 0.563 -0.144 0.692 RESID 4 (E): 2.164 0.150 ----- -0.894 1.999 -0.323 RESID 5 (K): 3.294 -0.253 ----- 0.612 -0.110 0.200 RESID 6 (P): ----- -0.201 ----- 0.804 -0.845 ----- RESID 7 (K): 1.438 -0.182 ----- 0.838 1.003 0.135 RESID 8 (V): -2.226 -0.375 ----- 2.238 -1.476 -0.291 RESID 9 (K): 0.012 -0.073 ----- -1.687 0.408 -0.380 RESID 10 (K): 4.549 -0.211 ----- 1.333 1.981 -0.222 RESID 11 (H): 2.771 0.192 ----- -1.693 0.888 0.523 RESID 12 (I): 1.280 0.507 ----- -1.452 1.049 0.824 RESID 13 (T): 2.443 0.013 ----- -1.784 0.638 0.279 RESID 14 (S): -0.969 -0.013 ----- -1.155 0.179 0.287 RESID 15 (A): -0.228 -0.061 ----- 0.008 0.287 0.667 RESID 16 (L): -3.875 -0.121 ----- -0.590 -0.380 -0.476 RESID 17 (K): 0.824 -0.122 ----- -0.428 0.003 -0.038 RESID 18 (K): -1.738 0.008 ----- -0.097 -0.309 0.099 RESID 19 (L): -3.682 0.185 ----- -0.427 0.211 -0.356 RESID 20 (V): 3.194 -0.056 ----- 1.693 -0.685 0.123 RESID 21 (D): -0.028 0.016 ----- 0.098 0.025 0.139 RESID 22 (K): -1.118 0.044 ----- 1.260 1.939 -0.264 RESID 23 (Y): 0.592 -0.428 ----- 1.491 1.275 0.500 RESID 24 (R): -5.027 -0.247 ----- 1.040 0.025 -0.090 RESID 25 (N): -3.811 0.197 ----- -0.842 -0.173 0.025 RESID 26 (D): -0.733 0.012 ----- 0.575 1.371 -0.823 RESID 27 (E): 0.878 -0.044 ----- -0.554 0.438 0.173 RESID 28 (H): 0.821 0.083 ----- 0.445 -1.680 0.075 RESID 29 (V): 3.082 -0.409 ----- 1.481 0.472 0.326 RESID 30 (R): -1.061 0.190 ----- 0.570 0.673 0.261 RESID 31 (K): -2.085 0.048 ----- 0.181 0.623 -0.047 RESID 32 (V): -1.544 -0.079 ----- 0.800 0.741 0.241 RESID 33 (F): 0.819 0.079 ----- 0.346 0.056 0.310 RESID 34 (D): -1.590 0.119 ----- 0.668 -0.941 0.834 RESID 35 (E): -1.027 0.110 ----- 0.594 0.016 -0.261 RESID 36 (I): -1.437 -0.135 ----- 1.522 0.852 0.508 RESID 37 (Q): -1.253 0.507 ----- 0.998 -0.278 0.223 RESID 38 (Q): -3.907 0.194 ----- 0.279 1.451 0.238 RESID 39 (K): -1.896 0.234 ----- -0.096 0.887 0.346 RESID 40 (L): -1.221 -0.188 ----- 0.300 -0.814 0.648 RESID 41 (H): 1.112 -0.683 ----- -2.821 -0.419 0.106 RESID 42 (C): 6.070 0.215 ----- -2.022 16.626 0.733 RESID 43 (C): -4.762 0.032 ----- -3.813 12.863 0.706 RESID 44 (G): -0.376 ----- ----- -1.952 ----- 0.369 RESID 45 (A): -0.063 0.364 ----- -1.295 -1.073 0.858 RESID 46 (D): 4.675 -0.294 ----- 2.474 -0.923 1.779 RESID 47 (S): -0.464 -0.205 ----- 0.571 -0.492 0.300 RESID 48 (P): ----- -0.391 ----- 0.872 0.183 ----- RESID 49 (K): -2.311 0.120 ----- -0.923 -0.251 -0.014 RESID 50 (D): 3.743 0.004 ----- 0.566 1.005 0.480 RESID 51 (Y): -2.409 -0.004 ----- -0.887 -0.498 -0.292 RESID 52 (G): 3.337 ----- ----- 0.400 ----- 0.530 RESID 53 (E): 1.166 -0.367 ----- 0.918 0.394 -0.002 RESID 54 (N): -3.855 0.307 ----- -1.452 0.876 -0.464 RESID 55 (P): ----- -0.329 ----- -0.233 -0.612 ----- RESID 56 (P): ----- 0.190 ----- -0.321 1.139 ----- RESID 57 (T): 1.088 -0.093 ----- 0.679 0.025 0.253 RESID 58 (S): -2.888 0.103 ----- -1.265 0.177 -0.507 RESID 59 (C): -1.392 0.256 ----- 1.413 19.537 -0.198 RESID 60 (S): 0.680 -0.340 ----- 0.414 0.971 0.233 RESID 61 (K): -1.382 -0.222 ----- -0.479 0.954 -0.191 RESID 62 (D): 2.842 -0.079 ----- 0.659 -0.666 0.584 RESID 63 (G): -1.421 ----- ----- -0.082 ----- 0.216 RESID 64 (V): 3.477 -0.219 ----- 1.388 -1.240 0.522 RESID 65 (Q): 2.051 -0.132 ----- 0.681 -0.807 -0.104 RESID 66 (F): -0.026 0.387 ----- -1.337 -0.361 0.417 RESID 67 (T): -2.954 0.014 ----- 0.586 0.693 -0.119 RESID 68 (E): 1.940 0.032 ----- 0.594 0.520 0.364 RESID 69 (G): -0.137 ----- ----- -0.637 ----- 0.188 RESID 70 (C): -3.334 -0.080 ----- -4.076 13.894 0.160 RESID 71 (I): 0.871 -0.011 ----- 0.683 -0.772 0.426 RESID 72 (K): 2.811 -0.084 ----- -0.432 0.033 -0.231 RESID 73 (K): -4.748 0.046 ----- -1.048 0.161 -0.065 RESID 74 (V): 1.046 -0.080 ----- -0.566 0.922 -0.112 RESID 75 (S): 2.166 -0.077 ----- 1.122 -0.050 0.499 RESID 76 (D): -1.513 0.027 ----- -0.950 -0.793 0.736 RESID 77 (L): 4.003 -0.015 ----- -0.932 0.429 -0.011 RESID 78 (S): -1.510 0.070 ----- -1.362 0.320 0.059 RESID 79 (K): 1.269 -0.253 ----- 1.646 1.152 0.004 RESID 80 (A): 2.069 0.034 ----- -0.297 -0.429 0.773 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 75 Average Difference: -0.010 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 83 Average Difference: 0.018 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 79 Average Difference: 0.057 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 3.769 ppm Count: 75 Average Difference: -0.990 +/- 3.661 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 75 Average Difference: -0.191 +/- 0.409 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 118.581 -2.927 RESID 2 (S): HA 4.496 4.496 4.652 -0.156 RESID 2 (S): CA 58.438 58.438 57.814 0.624 RESID 2 (S): CB 63.859 63.859 63.870 -0.011 RESID 2 (S): H 8.716 8.716 8.300 0.416 RESID 3 (N): N 120.885 120.885 120.328 0.557 RESID 3 (N): HA 4.728 4.728 4.831 -0.103 RESID 3 (N): CA 53.319 53.319 53.019 0.300 RESID 3 (N): CB 38.647 38.647 38.739 -0.092 RESID 3 (N): H 8.703 8.703 8.512 0.191 RESID 4 (E): N 120.920 120.920 121.322 -0.402 RESID 4 (E): HA 4.272 4.272 4.482 -0.210 RESID 4 (E): CA 56.434 56.434 56.405 0.029 RESID 4 (E): CB 30.469 30.469 30.128 0.341 RESID 4 (E): H 8.261 8.261 8.089 0.172 RESID 5 (K): N 124.113 124.113 124.746 -0.633 RESID 5 (K): HA 4.548 4.548 4.767 -0.219 RESID 5 (K): CA 54.630 54.630 54.224 0.406 RESID 5 (K): CB 32.094 32.094 32.124 -0.030 RESID 5 (K): H 8.452 8.452 8.629 -0.177 RESID 6 (P): HA 4.382 4.382 4.614 -0.232 RESID 6 (P): CA 63.366 63.366 62.597 0.769 RESID 6 (P): CB 32.133 32.133 32.702 -0.569 RESID 7 (K): N 121.721 121.721 120.549 1.172 RESID 7 (K): HA 4.282 4.282 4.481 -0.199 RESID 7 (K): CA 56.580 56.580 55.874 0.706 RESID 7 (K): CB 32.989 32.989 32.885 0.104 RESID 7 (K): H 8.449 8.449 8.319 0.130 RESID 8 (V): N 121.294 121.294 123.419 -2.125 RESID 8 (V): HA 4.030 4.030 4.400 -0.370 RESID 8 (V): CA 62.751 62.751 61.072 1.679 RESID 8 (V): CB 32.778 32.778 35.877 -3.099 RESID 8 (V): H 8.062 8.062 8.578 -0.516 RESID 9 (K): N 125.108 125.108 124.299 0.809 RESID 9 (K): HA 4.201 4.201 4.208 -0.007 RESID 9 (K): CA 57.275 57.275 59.001 -1.726 RESID 9 (K): CB 32.882 32.882 32.194 0.688 RESID 9 (K): H 8.429 8.429 8.920 -0.491 RESID 10 (K): N 122.428 122.428 117.475 4.953 RESID 10 (K): HA 4.200 4.200 4.350 -0.150 RESID 10 (K): CA 57.424 57.424 56.694 0.730 RESID 10 (K): CB 32.908 32.908 31.165 1.744 RESID 10 (K): H 8.322 8.322 8.287 0.035 RESID 11 (H): N 119.909 119.909 117.535 2.374 RESID 11 (H): HA 4.611 4.611 4.436 0.175 RESID 11 (H): CA 56.994 56.994 58.605 -1.611 RESID 11 (H): CB 29.609 29.609 28.911 0.698 RESID 11 (H): H 8.402 8.402 8.167 0.235 RESID 12 (I): N 121.819 121.819 120.288 1.531 RESID 12 (I): HA 3.859 3.859 3.558 0.301 RESID 12 (I): CA 63.365 63.365 64.664 -1.299 RESID 12 (I): CB 38.355 38.355 37.339 1.016 RESID 12 (I): H 8.152 8.152 7.290 0.862 RESID 13 (T): N 116.420 116.420 113.912 2.508 RESID 13 (T): HA 3.933 3.933 3.977 -0.044 RESID 13 (T): CA 64.847 64.847 66.493 -1.647 RESID 13 (T): CB 68.899 68.899 68.572 0.327 RESID 13 (T): H 8.095 8.095 7.840 0.255 RESID 14 (S): N 116.367 116.367 117.575 -1.208 RESID 14 (S): HA 4.230 4.230 4.235 -0.005 RESID 14 (S): CA 60.111 60.111 61.204 -1.093 RESID 14 (S): CB 63.317 63.317 63.094 0.223 RESID 14 (S): H 8.111 8.111 7.924 0.187 RESID 15 (A): N 124.756 124.756 124.599 0.157 RESID 15 (A): HA 4.130 4.130 4.239 -0.109 RESID 15 (A): CA 54.838 54.838 54.787 0.051 RESID 15 (A): CB 18.765 18.765 18.522 0.243 RESID 15 (A): H 8.248 8.248 7.572 0.676 RESID 16 (L): N 116.067 116.067 119.795 -3.728 RESID 16 (L): HA 4.039 4.039 4.274 -0.235 RESID 16 (L): CA 57.875 57.875 58.107 -0.232 RESID 16 (L): CB 41.392 41.392 42.003 -0.611 RESID 16 (L): H 8.188 8.188 7.718 0.470 RESID 17 (K): N 119.021 119.021 118.747 0.274 RESID 17 (K): HA 3.829 3.829 3.899 -0.070 RESID 17 (K): CA 58.926 58.926 60.009 -1.083 RESID 17 (K): CB 31.963 31.963 32.334 -0.371 RESID 17 (K): H 7.870 7.870 8.083 -0.213 RESID 18 (K): N 117.677 117.677 118.125 -0.448 RESID 18 (K): HA 4.111 4.111 4.125 -0.014 RESID 18 (K): CA 58.704 58.704 58.817 -0.113 RESID 18 (K): CB 32.220 32.220 32.095 0.125 RESID 18 (K): H 7.598 7.598 7.607 -0.009 RESID 19 (L): N 117.430 117.430 121.341 -3.911 RESID 19 (L): HA 4.075 4.075 3.958 0.117 RESID 19 (L): CA 57.521 57.521 57.593 -0.072 RESID 19 (L): CB 41.955 41.955 41.939 0.016 RESID 19 (L): H 7.594 7.594 7.621 -0.027 RESID 20 (V): N 118.252 118.252 117.004 1.248 RESID 20 (V): HA 3.363 3.363 3.281 0.082 RESID 20 (V): CA 66.046 66.046 65.238 0.808 RESID 20 (V): CB 31.156 31.156 31.873 -0.717 RESID 20 (V): H 7.662 7.662 7.886 -0.224 RESID 21 (D): N 119.557 119.557 119.473 0.084 RESID 21 (D): HA 4.470 4.470 4.470 -0.000 RESID 21 (D): CA 56.646 56.646 56.149 0.497 RESID 21 (D): CB 40.915 40.915 41.146 -0.231 RESID 21 (D): H 7.645 7.645 7.528 0.117 RESID 22 (K): N 117.493 117.493 117.910 -0.417 RESID 22 (K): HA 4.555 4.555 4.430 0.125 RESID 22 (K): CA 56.271 56.271 55.184 1.087 RESID 22 (K): CB 33.805 33.805 32.003 1.802 RESID 22 (K): H 7.782 7.782 7.794 -0.012 RESID 23 (Y): N 121.877 121.877 120.984 0.893 RESID 23 (Y): HA 3.699 3.699 4.116 -0.417 RESID 23 (Y): CA 63.376 63.376 61.999 1.377 RESID 23 (Y): CB 40.332 40.332 38.981 1.351 RESID 23 (Y): H 7.738 7.738 7.238 0.500 RESID 24 (R): N 111.739 111.739 117.288 -5.549 RESID 24 (R): HA 4.142 4.142 4.393 -0.251 RESID 24 (R): CA 57.874 57.874 57.014 0.860 RESID 24 (R): CB 29.799 29.799 29.786 0.013 RESID 24 (R): H 8.577 8.577 8.640 -0.063 RESID 25 (N): N 113.359 113.359 117.145 -3.786 RESID 25 (N): HA 5.020 5.020 4.798 0.222 RESID 25 (N): CA 53.315 53.315 54.454 -1.139 RESID 25 (N): CB 40.874 40.874 40.637 0.237 RESID 25 (N): H 7.711 7.711 7.658 0.053 RESID 26 (D): N 120.181 120.181 120.396 -0.215 RESID 26 (D): HA 4.931 4.931 4.909 0.022 RESID 26 (D): CA 53.596 53.596 53.170 0.426 RESID 26 (D): CB 43.635 43.635 42.810 0.825 RESID 26 (D): H 7.424 7.424 7.936 -0.512 RESID 27 (E): N 126.678 126.678 126.034 0.644 RESID 27 (E): HA 3.802 3.802 3.834 -0.032 RESID 27 (E): CA 59.190 59.190 59.826 -0.636 RESID 27 (E): CB 29.759 29.759 29.320 0.439 RESID 27 (E): H 9.073 9.073 8.895 0.178 RESID 28 (H): N 118.927 118.927 117.352 1.575 RESID 28 (H): HA 4.411 4.411 4.289 0.122 RESID 28 (H): CA 58.777 58.777 58.211 0.566 RESID 28 (H): CB 27.817 27.817 29.555 -1.738 RESID 28 (H): H 8.585 8.585 8.547 0.038 RESID 29 (V): N 120.860 120.860 118.481 2.379 RESID 29 (V): HA 3.440 3.440 3.739 -0.299 RESID 29 (V): CA 66.677 66.677 66.084 0.593 RESID 29 (V): CB 31.504 31.504 31.639 -0.135 RESID 29 (V): H 7.811 7.811 7.646 0.165 RESID 30 (R): N 119.042 119.042 119.993 -0.951 RESID 30 (R): HA 3.876 3.876 3.347 0.529 RESID 30 (R): CA 60.274 60.274 59.498 0.776 RESID 30 (R): CB 30.055 30.055 29.440 0.615 RESID 30 (R): H 7.919 7.919 7.708 0.211 RESID 31 (K): N 116.630 116.630 118.977 -2.347 RESID 31 (K): HA 4.126 4.126 4.066 0.060 RESID 31 (K): CA 59.585 59.585 59.366 0.219 RESID 31 (K): CB 32.463 32.463 31.813 0.650 RESID 31 (K): H 7.583 7.583 7.592 -0.009 RESID 32 (V): N 118.507 118.507 120.506 -1.999 RESID 32 (V): HA 3.785 3.785 3.743 0.042 RESID 32 (V): CA 66.099 66.099 66.423 -0.324 RESID 32 (V): CB 32.270 32.270 32.115 0.155 RESID 32 (V): H 7.576 7.576 7.146 0.430 RESID 33 (F): N 120.874 120.874 119.677 1.197 RESID 33 (F): HA 4.276 4.276 4.151 0.125 RESID 33 (F): CA 61.515 61.515 61.908 -0.393 RESID 33 (F): CB 39.353 39.353 39.117 0.236 RESID 33 (F): H 9.246 9.246 8.816 0.430 RESID 34 (D): N 119.331 119.331 120.193 -0.862 RESID 34 (D): HA 4.528 4.528 4.437 0.091 RESID 34 (D): CA 58.608 58.608 57.993 0.615 RESID 34 (D): CB 39.921 39.921 40.746 -0.825 RESID 34 (D): H 9.507 9.507 8.625 0.882 RESID 35 (E): N 118.378 118.378 119.620 -1.242 RESID 35 (E): HA 4.201 4.201 4.116 0.085 RESID 35 (E): CA 59.722 59.722 59.085 0.637 RESID 35 (E): CB 29.559 29.559 29.573 -0.014 RESID 35 (E): H 7.334 7.334 7.645 -0.311 RESID 36 (I): N 119.241 119.241 120.824 -1.583 RESID 36 (I): HA 3.443 3.443 3.562 -0.119 RESID 36 (I): CA 66.761 66.761 65.361 1.400 RESID 36 (I): CB 38.452 38.452 37.564 0.888 RESID 36 (I): H 8.054 8.054 7.811 0.243 RESID 37 (Q): N 117.541 117.541 118.839 -1.298 RESID 37 (Q): HA 4.405 4.405 3.938 0.467 RESID 37 (Q): CA 60.016 60.016 59.194 0.822 RESID 37 (Q): CB 28.383 28.383 28.730 -0.346 RESID 37 (Q): H 8.517 8.517 8.347 0.170 RESID 38 (Q): N 113.900 113.900 118.326 -4.426 RESID 38 (Q): HA 4.244 4.244 4.138 0.106 RESID 38 (Q): CA 58.522 58.522 58.353 0.169 RESID 38 (Q): CB 30.195 30.195 28.730 1.466 RESID 38 (Q): H 8.023 8.023 7.752 0.271 RESID 39 (K): N 117.850 117.850 119.737 -1.887 RESID 39 (K): HA 4.156 4.156 3.940 0.216 RESID 39 (K): CA 58.883 58.883 59.027 -0.144 RESID 39 (K): CB 32.919 32.919 32.048 0.871 RESID 39 (K): H 8.480 8.480 8.291 0.189 RESID 40 (L): N 114.726 114.726 115.637 -0.911 RESID 40 (L): HA 4.183 4.183 4.416 -0.233 RESID 40 (L): CA 54.230 54.230 54.491 -0.261 RESID 40 (L): CB 41.789 41.789 42.690 -0.901 RESID 40 (L): H 8.427 8.427 7.864 0.563 RESID 41 (H): N 115.299 115.299 114.768 0.531 RESID 41 (H): HA 2.445 2.445 3.288 -0.843 RESID 41 (H): CA 53.723 53.723 56.390 -2.667 RESID 41 (H): CB 25.218 25.218 25.834 -0.616 RESID 41 (H): H 7.466 7.466 7.467 -0.001 RESID 42 (C): N 116.999 116.999 110.984 6.015 RESID 42 (C): HA 5.064 5.064 5.251 -0.187 RESID 42 (C): CA 53.833 53.833 56.441 -2.608 RESID 42 (C): CB 47.778 47.778 31.367 16.411 RESID 42 (C): H 8.205 8.205 7.980 0.225 RESID 43 (C): N 117.175 117.175 120.340 -3.165 RESID 43 (C): HA 5.142 5.142 5.273 -0.131 RESID 43 (C): CA 54.441 54.441 58.376 -3.935 RESID 43 (C): CB 42.928 42.928 30.241 12.687 RESID 43 (C): H 9.131 9.131 8.299 0.832 RESID 44 (G): N 113.879 113.879 112.493 1.386 RESID 44 (G): CA 43.550 43.550 45.815 -2.265 RESID 44 (G): H 8.913 8.913 8.775 0.138 RESID 45 (A): N 122.305 122.305 123.365 -1.060 RESID 45 (A): HA 4.524 4.524 4.286 0.238 RESID 45 (A): CA 53.824 53.824 54.972 -1.148 RESID 45 (A): CB 18.722 18.722 20.202 -1.480 RESID 45 (A): H 9.057 9.057 8.314 0.743 RESID 46 (D): N 119.678 119.678 113.559 6.119 RESID 46 (D): HA 4.613 4.613 4.826 -0.213 RESID 46 (D): CA 57.097 57.097 55.026 2.071 RESID 46 (D): CB 42.478 42.478 42.868 -0.390 RESID 46 (D): H 9.741 9.741 8.081 1.660 RESID 47 (S): N 112.389 112.389 113.296 -0.907 RESID 47 (S): HA 4.654 4.654 4.919 -0.265 RESID 47 (S): CA 57.626 57.626 56.273 1.353 RESID 47 (S): CB 64.037 64.037 63.883 0.154 RESID 47 (S): H 7.798 7.798 7.702 0.096 RESID 48 (P): HA 4.145 4.145 4.520 -0.375 RESID 48 (P): CA 65.130 65.130 64.638 0.492 RESID 48 (P): CB 32.347 32.347 31.997 0.350 RESID 49 (K): N 115.074 115.074 116.188 -1.114 RESID 49 (K): HA 4.217 4.217 4.115 0.102 RESID 49 (K): CA 57.299 57.299 58.166 -0.867 RESID 49 (K): CB 30.913 30.913 30.770 0.143 RESID 49 (K): H 8.151 8.151 8.138 0.013 RESID 50 (D): N 122.818 122.818 119.108 3.710 RESID 50 (D): HA 4.312 4.312 4.315 -0.003 RESID 50 (D): CA 57.249 57.249 56.436 0.813 RESID 50 (D): CB 41.481 41.481 40.504 0.977 RESID 50 (D): H 8.149 8.149 7.684 0.465 RESID 51 (Y): N 114.312 114.312 116.364 -2.052 RESID 51 (Y): HA 4.376 4.376 4.365 0.011 RESID 51 (Y): CA 58.836 58.836 59.184 -0.348 RESID 51 (Y): CB 38.904 38.904 39.679 -0.775 RESID 51 (Y): H 7.260 7.260 7.401 -0.141 RESID 52 (G): N 109.793 109.793 107.634 2.159 RESID 52 (G): CA 45.839 45.839 45.595 0.244 RESID 52 (G): H 7.967 7.967 7.648 0.319 RESID 53 (E): N 123.571 123.571 122.615 0.956 RESID 53 (E): HA 4.202 4.202 4.554 -0.352 RESID 53 (E): CA 57.105 57.105 56.224 0.881 RESID 53 (E): CB 30.020 30.020 30.050 -0.030 RESID 53 (E): H 8.788 8.788 8.548 0.240 RESID 54 (N): N 115.160 115.160 119.009 -3.849 RESID 54 (N): HA 5.222 5.222 4.939 0.283 RESID 54 (N): CA 50.964 50.964 52.284 -1.320 RESID 54 (N): CB 40.400 40.400 39.498 0.902 RESID 54 (N): H 7.853 7.853 8.405 -0.552 RESID 55 (P): HA 4.045 4.045 4.226 -0.181 RESID 55 (P): CA 61.288 61.288 61.499 -0.211 RESID 55 (P): CB 30.671 30.671 31.304 -0.633 RESID 56 (P): HA 4.533 4.533 4.311 0.222 RESID 56 (P): CA 61.694 61.694 62.069 -0.374 RESID 56 (P): CB 33.457 33.457 32.383 1.073 RESID 57 (T): N 116.449 116.449 114.331 2.118 RESID 57 (T): HA 3.832 3.832 3.912 -0.080 RESID 57 (T): CA 65.318 65.318 64.946 0.372 RESID 57 (T): CB 68.433 68.433 68.565 -0.132 RESID 57 (T): H 8.894 8.894 8.714 0.180 RESID 58 (S): N 113.767 113.767 116.063 -2.296 RESID 58 (S): HA 4.409 4.409 4.430 -0.021 RESID 58 (S): CA 59.123 59.123 60.921 -1.798 RESID 58 (S): CB 62.669 62.669 62.355 0.314 RESID 58 (S): H 7.839 7.839 8.352 -0.513 RESID 59 (C): N 117.062 117.062 121.469 -4.407 RESID 59 (C): HA 4.782 4.782 4.406 0.376 RESID 59 (C): CA 60.912 60.912 59.787 1.125 RESID 59 (C): CB 45.817 45.817 26.266 19.551 RESID 59 (C): H 7.397 7.397 7.868 -0.471 RESID 60 (S): N 112.368 112.368 112.442 -0.074 RESID 60 (S): HA 4.258 4.258 4.554 -0.296 RESID 60 (S): CA 56.925 56.925 56.495 0.430 RESID 60 (S): CB 67.049 67.049 66.306 0.743 RESID 60 (S): H 7.486 7.486 7.262 0.224 RESID 61 (K): N 120.402 120.402 121.791 -1.389 RESID 61 (K): HA 4.391 4.391 4.613 -0.222 RESID 61 (K): CA 56.317 56.317 56.776 -0.459 RESID 61 (K): CB 35.944 35.944 34.827 1.117 RESID 61 (K): H 7.918 7.918 8.344 -0.426 RESID 62 (D): N 128.253 128.253 125.407 2.846 RESID 62 (D): HA 4.280 4.280 4.363 -0.083 RESID 62 (D): CA 55.699 55.699 55.129 0.570 RESID 62 (D): CB 39.522 39.522 40.282 -0.760 RESID 62 (D): H 9.517 9.517 8.946 0.571 RESID 63 (G): N 103.421 103.421 104.302 -0.881 RESID 63 (G): CA 45.202 45.202 45.345 -0.143 RESID 63 (G): H 8.597 8.597 8.455 0.142 RESID 64 (V): N 122.304 122.304 119.004 3.300 RESID 64 (V): HA 4.059 4.059 4.270 -0.211 RESID 64 (V): CA 61.642 61.642 60.506 1.136 RESID 64 (V): CB 33.283 33.283 35.500 -2.217 RESID 64 (V): H 7.630 7.630 7.088 0.542 RESID 65 (Q): N 126.376 126.376 124.085 2.291 RESID 65 (Q): HA 4.123 4.123 4.256 -0.133 RESID 65 (Q): CA 54.984 54.984 54.329 0.655 RESID 65 (Q): CB 30.137 30.137 30.913 -0.776 RESID 65 (Q): H 8.366 8.366 8.381 -0.015 RESID 66 (F): N 126.770 126.770 125.955 0.815 RESID 66 (F): HA 4.925 4.925 4.574 0.351 RESID 66 (F): CA 55.442 55.442 57.013 -1.571 RESID 66 (F): CB 37.592 37.592 38.130 -0.538 RESID 66 (F): H 8.606 8.606 8.170 0.436 RESID 67 (T): N 110.796 110.796 114.242 -3.446 RESID 67 (T): HA 4.378 4.378 4.401 -0.023 RESID 67 (T): CA 62.290 62.290 61.652 0.638 RESID 67 (T): CB 69.730 69.730 69.186 0.544 RESID 67 (T): H 8.105 8.105 8.463 -0.358 RESID 68 (E): N 122.415 122.415 121.398 1.017 RESID 68 (E): HA 4.636 4.636 4.683 -0.047 RESID 68 (E): CA 55.269 55.269 55.007 0.262 RESID 68 (E): CB 32.089 32.089 33.020 -0.931 RESID 68 (E): H 8.171 8.171 7.908 0.263 RESID 69 (G): N 109.155 109.155 107.598 1.557 RESID 69 (G): CA 44.361 44.361 45.038 -0.677 RESID 69 (G): H 8.870 8.870 8.488 0.382 RESID 70 (C): N 116.376 116.376 118.170 -1.794 RESID 70 (C): HA 4.445 4.445 4.739 -0.294 RESID 70 (C): CA 56.449 56.449 59.727 -3.278 RESID 70 (C): CB 41.791 41.791 28.738 13.053 RESID 70 (C): H 8.335 8.335 8.460 -0.125 RESID 71 (I): N 121.812 121.812 121.095 0.717 RESID 71 (I): HA 3.519 3.519 3.575 -0.056 RESID 71 (I): CA 66.807 66.807 66.072 0.735 RESID 71 (I): CB 36.826 36.826 37.633 -0.807 RESID 71 (I): H 9.129 9.129 8.690 0.439 RESID 72 (K): N 121.424 121.424 118.775 2.649 RESID 72 (K): HA 4.015 4.015 4.145 -0.130 RESID 72 (K): CA 59.203 59.203 58.736 0.467 RESID 72 (K): CB 32.083 32.083 31.796 0.287 RESID 72 (K): H 8.179 8.179 8.427 -0.248 RESID 73 (K): N 115.131 115.131 119.996 -4.865 RESID 73 (K): HA 4.183 4.183 4.162 0.021 RESID 73 (K): CA 57.742 57.742 59.302 -1.560 RESID 73 (K): CB 32.182 32.182 32.175 0.007 RESID 73 (K): H 7.287 7.287 7.643 -0.356 RESID 74 (V): N 117.637 117.637 116.870 0.767 RESID 74 (V): HA 3.632 3.632 3.703 -0.071 RESID 74 (V): CA 65.939 65.939 66.476 -0.537 RESID 74 (V): CB 31.432 31.432 30.935 0.497 RESID 74 (V): H 8.398 8.398 8.503 -0.105 RESID 75 (S): N 117.090 117.090 115.726 1.364 RESID 75 (S): HA 4.144 4.144 4.190 -0.046 RESID 75 (S): CA 61.816 61.816 61.386 0.430 RESID 75 (S): CB 62.840 62.840 62.431 0.409 RESID 75 (S): H 8.249 8.249 7.689 0.560 RESID 76 (D): N 121.102 121.102 123.189 -2.087 RESID 76 (D): HA 4.476 4.476 4.432 0.044 RESID 76 (D): CA 56.417 56.417 57.364 -0.947 RESID 76 (D): CB 40.436 40.436 40.934 -0.498 RESID 76 (D): H 8.240 8.240 7.622 0.618 RESID 77 (L): N 119.967 119.967 117.807 2.160 RESID 77 (L): HA 4.211 4.211 4.225 -0.014 RESID 77 (L): CA 56.660 56.660 57.786 -1.126 RESID 77 (L): CB 42.216 42.216 42.119 0.097 RESID 77 (L): H 7.728 7.728 7.777 -0.049 RESID 78 (S): N 113.729 113.729 115.675 -1.946 RESID 78 (S): HA 4.379 4.379 4.394 -0.015 RESID 78 (S): CA 59.286 59.286 60.620 -1.334 RESID 78 (S): CB 63.761 63.761 63.609 0.152 RESID 78 (S): H 7.873 7.873 7.722 0.151 RESID 79 (K): N 121.616 121.616 120.615 1.001 RESID 79 (K): HA 4.288 4.288 4.439 -0.151 RESID 79 (K): CA 56.416 56.416 55.323 1.093 RESID 79 (K): CB 32.842 32.842 32.676 0.166 RESID 79 (K): H 7.741 7.741 7.873 -0.132 RESID 80 (A): N 124.562 124.562 122.591 1.971 RESID 80 (A): HA 4.274 4.274 4.387 -0.113 RESID 80 (A): CA 52.613 52.613 52.256 0.357 RESID 80 (A): CB 19.270 19.270 20.096 -0.826 RESID 80 (A): H 8.044 8.044 7.219 0.825 N HA C CA CB H RESID 3 (N): 0.557 -0.103 ----- 0.300 -0.092 0.191 RESID 4 (E): -0.402 -0.210 ----- 0.029 0.341 0.172 RESID 5 (K): -0.633 -0.219 ----- 0.406 -0.030 -0.177 RESID 6 (P): ----- -0.232 ----- 0.769 -0.569 ----- RESID 7 (K): 1.172 -0.199 ----- 0.706 0.104 0.130 RESID 8 (V): -2.125 -0.370 ----- 1.679 -3.099 -0.516 RESID 9 (K): 0.809 -0.007 ----- -1.726 0.688 -0.491 RESID 10 (K): 4.953 -0.150 ----- 0.730 1.744 0.035 RESID 11 (H): 2.374 0.175 ----- -1.611 0.698 0.235 RESID 12 (I): 1.531 0.301 ----- -1.299 1.016 0.862 RESID 13 (T): 2.508 -0.044 ----- -1.647 0.327 0.255 RESID 14 (S): -1.208 -0.005 ----- -1.093 0.223 0.187 RESID 15 (A): 0.157 -0.109 ----- 0.051 0.243 0.676 RESID 16 (L): -3.728 -0.235 ----- -0.232 -0.611 0.470 RESID 17 (K): 0.274 -0.070 ----- -1.083 -0.371 -0.213 RESID 18 (K): -0.448 -0.014 ----- -0.113 0.125 -0.009 RESID 19 (L): -3.911 0.117 ----- -0.072 0.016 -0.027 RESID 20 (V): 1.248 0.082 ----- 0.808 -0.717 -0.224 RESID 21 (D): 0.084 -0.000 ----- 0.497 -0.231 0.117 RESID 22 (K): -0.417 0.125 ----- 1.087 1.802 -0.012 RESID 23 (Y): 0.893 -0.417 ----- 1.377 1.351 0.500 RESID 24 (R): -5.549 -0.251 ----- 0.860 0.013 -0.063 RESID 25 (N): -3.786 0.222 ----- -1.139 0.237 0.053 RESID 26 (D): -0.215 0.022 ----- 0.426 0.825 -0.512 RESID 27 (E): 0.644 -0.032 ----- -0.636 0.439 0.178 RESID 28 (H): 1.575 0.122 ----- 0.566 -1.738 0.038 RESID 29 (V): 2.379 -0.299 ----- 0.593 -0.135 0.165 RESID 30 (R): -0.951 0.529 ----- 0.776 0.615 0.211 RESID 31 (K): -2.347 0.060 ----- 0.219 0.650 -0.009 RESID 32 (V): -1.999 0.042 ----- -0.324 0.155 0.430 RESID 33 (F): 1.197 0.125 ----- -0.393 0.236 0.430 RESID 34 (D): -0.862 0.091 ----- 0.615 -0.825 0.882 RESID 35 (E): -1.242 0.085 ----- 0.637 -0.014 -0.311 RESID 36 (I): -1.583 -0.119 ----- 1.400 0.888 0.243 RESID 37 (Q): -1.298 0.467 ----- 0.822 -0.346 0.170 RESID 38 (Q): -4.426 0.106 ----- 0.169 1.466 0.271 RESID 39 (K): -1.887 0.216 ----- -0.144 0.871 0.189 RESID 40 (L): -0.911 -0.233 ----- -0.261 -0.901 0.563 RESID 41 (H): 0.531 -0.843 ----- -2.667 -0.616 -0.001 RESID 42 (C): 6.015 -0.187 ----- -2.608 16.411 0.225 RESID 43 (C): -3.165 -0.131 ----- -3.935 12.687 0.832 RESID 44 (G): 1.386 ----- ----- -2.265 ----- 0.138 RESID 45 (A): -1.060 0.238 ----- -1.148 -1.480 0.743 RESID 46 (D): 6.119 -0.213 ----- 2.071 -0.390 1.660 RESID 47 (S): -0.907 -0.265 ----- 1.353 0.154 0.096 RESID 48 (P): ----- -0.375 ----- 0.492 0.350 ----- RESID 49 (K): -1.114 0.102 ----- -0.867 0.143 0.013 RESID 50 (D): 3.710 -0.003 ----- 0.813 0.977 0.465 RESID 51 (Y): -2.052 0.011 ----- -0.348 -0.775 -0.141 RESID 52 (G): 2.159 ----- ----- 0.244 ----- 0.319 RESID 53 (E): 0.956 -0.352 ----- 0.881 -0.030 0.240 RESID 54 (N): -3.849 0.283 ----- -1.320 0.902 -0.552 RESID 55 (P): ----- -0.181 ----- -0.211 -0.633 ----- RESID 56 (P): ----- 0.222 ----- -0.374 1.073 ----- RESID 57 (T): 2.118 -0.080 ----- 0.372 -0.132 0.180 RESID 58 (S): -2.296 -0.021 ----- -1.798 0.314 -0.513 RESID 59 (C): -4.407 0.376 ----- 1.125 19.551 -0.471 RESID 60 (S): -0.074 -0.296 ----- 0.430 0.743 0.224 RESID 61 (K): -1.389 -0.222 ----- -0.459 1.117 -0.426 RESID 62 (D): 2.846 -0.083 ----- 0.570 -0.760 0.571 RESID 63 (G): -0.881 ----- ----- -0.143 ----- 0.142 RESID 64 (V): 3.300 -0.211 ----- 1.136 -2.217 0.542 RESID 65 (Q): 2.291 -0.133 ----- 0.655 -0.776 -0.015 RESID 66 (F): 0.815 0.351 ----- -1.571 -0.538 0.436 RESID 67 (T): -3.446 -0.023 ----- 0.638 0.544 -0.358 RESID 68 (E): 1.017 -0.047 ----- 0.262 -0.931 0.263 RESID 69 (G): 1.557 ----- ----- -0.677 ----- 0.382 RESID 70 (C): -1.794 -0.294 ----- -3.278 13.053 -0.125 RESID 71 (I): 0.717 -0.056 ----- 0.735 -0.807 0.439 RESID 72 (K): 2.649 -0.130 ----- 0.467 0.287 -0.248 RESID 73 (K): -4.865 0.021 ----- -1.560 0.007 -0.356 RESID 74 (V): 0.767 -0.071 ----- -0.537 0.497 -0.105 RESID 75 (S): 1.364 -0.046 ----- 0.430 0.409 0.560 RESID 76 (D): -2.087 0.044 ----- -0.947 -0.498 0.618 RESID 77 (L): 2.160 -0.014 ----- -1.126 0.097 -0.049 RESID 78 (S): -1.946 -0.015 ----- -1.334 0.152 0.151 RESID 79 (K): 1.001 -0.151 ----- 1.093 0.166 -0.132 RESID 80 (A): 1.971 -0.113 ----- 0.357 -0.826 0.825 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 75 Average Difference: 0.138 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 83 Average Difference: 0.038 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 79 Average Difference: 0.135 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 3.711 ppm Count: 75 Average Difference: -0.848 +/- 3.637 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 75 Average Difference: -0.161 +/- 0.393 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 114.989 0.665 RESID 2 (S): HA 4.496 4.496 4.473 0.023 RESID 2 (S): CA 58.438 58.438 57.648 0.790 RESID 2 (S): CB 63.859 63.859 65.144 -1.285 RESID 2 (S): H 8.716 8.716 8.259 0.457 RESID 3 (N): N 120.885 120.885 117.441 3.444 RESID 3 (N): HA 4.728 4.728 4.743 -0.015 RESID 3 (N): CA 53.319 53.319 53.635 -0.316 RESID 3 (N): CB 38.647 38.647 39.020 -0.373 RESID 3 (N): H 8.703 8.703 8.495 0.208 RESID 4 (E): N 120.920 120.920 122.023 -1.103 RESID 4 (E): HA 4.272 4.272 4.439 -0.167 RESID 4 (E): CA 56.434 56.434 55.933 0.501 RESID 4 (E): CB 30.469 30.469 30.160 0.309 RESID 4 (E): H 8.261 8.261 8.162 0.099 RESID 5 (K): N 124.113 124.113 128.081 -3.968 RESID 5 (K): HA 4.548 4.548 4.673 -0.125 RESID 5 (K): CA 54.630 54.630 54.198 0.432 RESID 5 (K): CB 32.094 32.094 31.745 0.349 RESID 5 (K): H 8.452 8.452 8.393 0.059 RESID 6 (P): HA 4.382 4.382 4.498 -0.116 RESID 6 (P): CA 63.366 63.366 62.377 0.989 RESID 6 (P): CB 32.133 32.133 32.648 -0.515 RESID 7 (K): N 121.721 121.721 120.943 0.778 RESID 7 (K): HA 4.282 4.282 4.207 0.075 RESID 7 (K): CA 56.580 56.580 56.087 0.493 RESID 7 (K): CB 32.989 32.989 31.745 1.244 RESID 7 (K): H 8.449 8.449 8.311 0.138 RESID 8 (V): N 121.294 121.294 124.614 -3.320 RESID 8 (V): HA 4.030 4.030 4.286 -0.256 RESID 8 (V): CA 62.751 62.751 60.355 2.396 RESID 8 (V): CB 32.778 32.778 33.519 -0.741 RESID 8 (V): H 8.062 8.062 8.330 -0.268 RESID 9 (K): N 125.108 125.108 125.110 -0.002 RESID 9 (K): HA 4.201 4.201 4.273 -0.072 RESID 9 (K): CA 57.275 57.275 58.906 -1.631 RESID 9 (K): CB 32.882 32.882 32.497 0.385 RESID 9 (K): H 8.429 8.429 8.780 -0.351 RESID 10 (K): N 122.428 122.428 118.214 4.214 RESID 10 (K): HA 4.200 4.200 4.385 -0.185 RESID 10 (K): CA 57.424 57.424 56.158 1.266 RESID 10 (K): CB 32.908 32.908 31.077 1.831 RESID 10 (K): H 8.322 8.322 8.535 -0.213 RESID 11 (H): N 119.909 119.909 117.676 2.233 RESID 11 (H): HA 4.611 4.611 4.369 0.242 RESID 11 (H): CA 56.994 56.994 58.839 -1.845 RESID 11 (H): CB 29.609 29.609 28.939 0.670 RESID 11 (H): H 8.402 8.402 7.805 0.597 RESID 12 (I): N 121.819 121.819 120.520 1.299 RESID 12 (I): HA 3.859 3.859 3.350 0.509 RESID 12 (I): CA 63.365 63.365 64.706 -1.341 RESID 12 (I): CB 38.355 38.355 37.288 1.067 RESID 12 (I): H 8.152 8.152 7.266 0.886 RESID 13 (T): N 116.420 116.420 113.691 2.729 RESID 13 (T): HA 3.933 3.933 3.936 -0.003 RESID 13 (T): CA 64.847 64.847 65.964 -1.117 RESID 13 (T): CB 68.899 68.899 67.997 0.902 RESID 13 (T): H 8.095 8.095 7.762 0.333 RESID 14 (S): N 116.367 116.367 116.720 -0.353 RESID 14 (S): HA 4.230 4.230 4.255 -0.025 RESID 14 (S): CA 60.111 60.111 61.387 -1.276 RESID 14 (S): CB 63.317 63.317 62.715 0.602 RESID 14 (S): H 8.111 8.111 7.752 0.359 RESID 15 (A): N 124.756 124.756 124.297 0.459 RESID 15 (A): HA 4.130 4.130 4.186 -0.056 RESID 15 (A): CA 54.838 54.838 54.839 -0.000 RESID 15 (A): CB 18.765 18.765 18.463 0.302 RESID 15 (A): H 8.248 8.248 7.604 0.644 RESID 16 (L): N 116.067 116.067 119.846 -3.779 RESID 16 (L): HA 4.039 4.039 4.244 -0.205 RESID 16 (L): CA 57.875 57.875 58.184 -0.308 RESID 16 (L): CB 41.392 41.392 41.860 -0.468 RESID 16 (L): H 8.188 8.188 8.393 -0.205 RESID 17 (K): N 119.021 119.021 118.744 0.277 RESID 17 (K): HA 3.829 3.829 3.965 -0.136 RESID 17 (K): CA 58.926 58.926 59.404 -0.478 RESID 17 (K): CB 31.963 31.963 32.160 -0.197 RESID 17 (K): H 7.870 7.870 8.075 -0.205 RESID 18 (K): N 117.677 117.677 118.415 -0.738 RESID 18 (K): HA 4.111 4.111 4.132 -0.021 RESID 18 (K): CA 58.704 58.704 58.871 -0.167 RESID 18 (K): CB 32.220 32.220 32.081 0.139 RESID 18 (K): H 7.598 7.598 7.582 0.016 RESID 19 (L): N 117.430 117.430 121.653 -4.223 RESID 19 (L): HA 4.075 4.075 3.860 0.215 RESID 19 (L): CA 57.521 57.521 57.716 -0.195 RESID 19 (L): CB 41.955 41.955 41.910 0.045 RESID 19 (L): H 7.594 7.594 7.793 -0.199 RESID 20 (V): N 118.252 118.252 115.207 3.045 RESID 20 (V): HA 3.363 3.363 3.256 0.107 RESID 20 (V): CA 66.046 66.046 64.861 1.185 RESID 20 (V): CB 31.156 31.156 31.567 -0.410 RESID 20 (V): H 7.662 7.662 7.571 0.091 RESID 21 (D): N 119.557 119.557 120.332 -0.775 RESID 21 (D): HA 4.470 4.470 4.424 0.046 RESID 21 (D): CA 56.646 56.646 56.866 -0.220 RESID 21 (D): CB 40.915 40.915 40.848 0.067 RESID 21 (D): H 7.645 7.645 7.499 0.146 RESID 22 (K): N 117.493 117.493 118.938 -1.445 RESID 22 (K): HA 4.555 4.555 4.455 0.100 RESID 22 (K): CA 56.271 56.271 55.393 0.878 RESID 22 (K): CB 33.805 33.805 31.918 1.887 RESID 22 (K): H 7.782 7.782 8.176 -0.394 RESID 23 (Y): N 121.877 121.877 121.386 0.491 RESID 23 (Y): HA 3.699 3.699 4.117 -0.418 RESID 23 (Y): CA 63.376 63.376 61.719 1.657 RESID 23 (Y): CB 40.332 40.332 38.979 1.353 RESID 23 (Y): H 7.738 7.738 7.292 0.446 RESID 24 (R): N 111.739 111.739 117.200 -5.461 RESID 24 (R): HA 4.142 4.142 4.415 -0.273 RESID 24 (R): CA 57.874 57.874 55.892 1.982 RESID 24 (R): CB 29.799 29.799 29.605 0.195 RESID 24 (R): H 8.577 8.577 8.534 0.043 RESID 25 (N): N 113.359 113.359 116.952 -3.593 RESID 25 (N): HA 5.020 5.020 4.751 0.269 RESID 25 (N): CA 53.315 53.315 54.383 -1.068 RESID 25 (N): CB 40.874 40.874 40.183 0.691 RESID 25 (N): H 7.711 7.711 7.759 -0.048 RESID 26 (D): N 120.181 120.181 120.024 0.157 RESID 26 (D): HA 4.931 4.931 4.903 0.028 RESID 26 (D): CA 53.596 53.596 52.890 0.706 RESID 26 (D): CB 43.635 43.635 43.282 0.353 RESID 26 (D): H 7.424 7.424 7.694 -0.270 RESID 27 (E): N 126.678 126.678 125.922 0.756 RESID 27 (E): HA 3.802 3.802 3.930 -0.128 RESID 27 (E): CA 59.190 59.190 58.930 0.260 RESID 27 (E): CB 29.759 29.759 29.385 0.374 RESID 27 (E): H 9.073 9.073 8.951 0.122 RESID 28 (H): N 118.927 118.927 118.471 0.456 RESID 28 (H): HA 4.411 4.411 4.315 0.096 RESID 28 (H): CA 58.777 58.777 58.226 0.551 RESID 28 (H): CB 27.817 27.817 30.164 -2.347 RESID 28 (H): H 8.585 8.585 7.954 0.631 RESID 29 (V): N 120.860 120.860 118.800 2.060 RESID 29 (V): HA 3.440 3.440 3.789 -0.349 RESID 29 (V): CA 66.677 66.677 65.063 1.614 RESID 29 (V): CB 31.504 31.504 31.037 0.467 RESID 29 (V): H 7.811 7.811 7.553 0.258 RESID 30 (R): N 119.042 119.042 120.099 -1.057 RESID 30 (R): HA 3.876 3.876 3.575 0.301 RESID 30 (R): CA 60.274 60.274 59.793 0.481 RESID 30 (R): CB 30.055 30.055 29.334 0.722 RESID 30 (R): H 7.919 7.919 7.345 0.574 RESID 31 (K): N 116.630 116.630 118.831 -2.201 RESID 31 (K): HA 4.126 4.126 4.056 0.070 RESID 31 (K): CA 59.585 59.585 59.378 0.207 RESID 31 (K): CB 32.463 32.463 31.781 0.682 RESID 31 (K): H 7.583 7.583 7.552 0.031 RESID 32 (V): N 118.507 118.507 120.231 -1.724 RESID 32 (V): HA 3.785 3.785 3.847 -0.062 RESID 32 (V): CA 66.099 66.099 65.456 0.644 RESID 32 (V): CB 32.270 32.270 31.540 0.730 RESID 32 (V): H 7.576 7.576 7.352 0.224 RESID 33 (F): N 120.874 120.874 120.368 0.506 RESID 33 (F): HA 4.276 4.276 4.267 0.009 RESID 33 (F): CA 61.515 61.515 61.441 0.074 RESID 33 (F): CB 39.353 39.353 39.210 0.143 RESID 33 (F): H 9.246 9.246 8.882 0.364 RESID 34 (D): N 119.331 119.331 120.679 -1.348 RESID 34 (D): HA 4.528 4.528 4.403 0.125 RESID 34 (D): CA 58.608 58.608 57.959 0.649 RESID 34 (D): CB 39.921 39.921 40.842 -0.921 RESID 34 (D): H 9.507 9.507 8.712 0.795 RESID 35 (E): N 118.378 118.378 119.472 -1.094 RESID 35 (E): HA 4.201 4.201 4.105 0.096 RESID 35 (E): CA 59.722 59.722 59.163 0.559 RESID 35 (E): CB 29.559 29.559 29.651 -0.092 RESID 35 (E): H 7.334 7.334 7.545 -0.211 RESID 36 (I): N 119.241 119.241 120.863 -1.622 RESID 36 (I): HA 3.443 3.443 3.553 -0.110 RESID 36 (I): CA 66.761 66.761 65.394 1.367 RESID 36 (I): CB 38.452 38.452 37.588 0.864 RESID 36 (I): H 8.054 8.054 7.664 0.390 RESID 37 (Q): N 117.541 117.541 118.716 -1.175 RESID 37 (Q): HA 4.405 4.405 3.894 0.511 RESID 37 (Q): CA 60.016 60.016 59.158 0.858 RESID 37 (Q): CB 28.383 28.383 28.678 -0.295 RESID 37 (Q): H 8.517 8.517 8.331 0.186 RESID 38 (Q): N 113.900 113.900 118.381 -4.481 RESID 38 (Q): HA 4.244 4.244 4.125 0.119 RESID 38 (Q): CA 58.522 58.522 58.352 0.170 RESID 38 (Q): CB 30.195 30.195 28.719 1.476 RESID 38 (Q): H 8.023 8.023 7.635 0.388 RESID 39 (K): N 117.850 117.850 119.794 -1.944 RESID 39 (K): HA 4.156 4.156 3.905 0.251 RESID 39 (K): CA 58.883 58.883 59.054 -0.171 RESID 39 (K): CB 32.919 32.919 32.048 0.871 RESID 39 (K): H 8.480 8.480 8.300 0.180 RESID 40 (L): N 114.726 114.726 115.897 -1.171 RESID 40 (L): HA 4.183 4.183 4.354 -0.171 RESID 40 (L): CA 54.230 54.230 54.407 -0.177 RESID 40 (L): CB 41.789 41.789 42.606 -0.817 RESID 40 (L): H 8.427 8.427 7.872 0.555 RESID 41 (H): N 115.299 115.299 113.694 1.605 RESID 41 (H): HA 2.445 2.445 3.224 -0.779 RESID 41 (H): CA 53.723 53.723 56.337 -2.614 RESID 41 (H): CB 25.218 25.218 25.740 -0.522 RESID 41 (H): H 7.466 7.466 7.291 0.175 RESID 42 (C): N 116.999 116.999 110.952 6.047 RESID 42 (C): HA 5.064 5.064 5.269 -0.205 RESID 42 (C): CA 53.833 53.833 56.450 -2.617 RESID 42 (C): CB 47.778 47.778 31.341 16.437 RESID 42 (C): H 8.205 8.205 7.979 0.226 RESID 43 (C): N 117.175 117.175 120.133 -2.958 RESID 43 (C): HA 5.142 5.142 5.252 -0.110 RESID 43 (C): CA 54.441 54.441 58.366 -3.925 RESID 43 (C): CB 42.928 42.928 30.364 12.563 RESID 43 (C): H 9.131 9.131 8.253 0.878 RESID 44 (G): N 113.879 113.879 112.183 1.696 RESID 44 (G): CA 43.550 43.550 45.861 -2.312 RESID 44 (G): H 8.913 8.913 8.793 0.120 RESID 45 (A): N 122.305 122.305 122.479 -0.174 RESID 45 (A): HA 4.524 4.524 4.317 0.207 RESID 45 (A): CA 53.824 53.824 54.770 -0.946 RESID 45 (A): CB 18.722 18.722 20.242 -1.520 RESID 45 (A): H 9.057 9.057 8.177 0.880 RESID 46 (D): N 119.678 119.678 114.177 5.501 RESID 46 (D): HA 4.613 4.613 4.860 -0.247 RESID 46 (D): CA 57.097 57.097 54.153 2.944 RESID 46 (D): CB 42.478 42.478 43.420 -0.942 RESID 46 (D): H 9.741 9.741 8.193 1.548 RESID 47 (S): N 112.389 112.389 110.483 1.906 RESID 47 (S): HA 4.654 4.654 4.813 -0.159 RESID 47 (S): CA 57.626 57.626 56.532 1.095 RESID 47 (S): CB 64.037 64.037 63.760 0.278 RESID 47 (S): H 7.798 7.798 7.339 0.459 RESID 48 (P): HA 4.145 4.145 4.431 -0.286 RESID 48 (P): CA 65.130 65.130 64.243 0.887 RESID 48 (P): CB 32.347 32.347 32.148 0.199 RESID 49 (K): N 115.074 115.074 117.596 -2.522 RESID 49 (K): HA 4.217 4.217 4.112 0.105 RESID 49 (K): CA 57.299 57.299 58.196 -0.897 RESID 49 (K): CB 30.913 30.913 31.277 -0.364 RESID 49 (K): H 8.151 8.151 8.149 0.002 RESID 50 (D): N 122.818 122.818 118.937 3.881 RESID 50 (D): HA 4.312 4.312 4.305 0.007 RESID 50 (D): CA 57.249 57.249 56.334 0.915 RESID 50 (D): CB 41.481 41.481 40.265 1.216 RESID 50 (D): H 8.149 8.149 7.681 0.468 RESID 51 (Y): N 114.312 114.312 116.429 -2.117 RESID 51 (Y): HA 4.376 4.376 4.365 0.011 RESID 51 (Y): CA 58.836 58.836 59.323 -0.487 RESID 51 (Y): CB 38.904 38.904 39.522 -0.618 RESID 51 (Y): H 7.260 7.260 7.440 -0.180 RESID 52 (G): N 109.793 109.793 107.222 2.571 RESID 52 (G): CA 45.839 45.839 45.526 0.313 RESID 52 (G): H 7.967 7.967 7.544 0.423 RESID 53 (E): N 123.571 123.571 122.891 0.680 RESID 53 (E): HA 4.202 4.202 4.555 -0.353 RESID 53 (E): CA 57.105 57.105 56.207 0.898 RESID 53 (E): CB 30.020 30.020 29.810 0.210 RESID 53 (E): H 8.788 8.788 8.601 0.187 RESID 54 (N): N 115.160 115.160 119.140 -3.980 RESID 54 (N): HA 5.222 5.222 4.951 0.271 RESID 54 (N): CA 50.964 50.964 52.242 -1.278 RESID 54 (N): CB 40.400 40.400 39.348 1.052 RESID 54 (N): H 7.853 7.853 8.391 -0.538 RESID 55 (P): HA 4.045 4.045 4.307 -0.262 RESID 55 (P): CA 61.288 61.288 61.552 -0.264 RESID 55 (P): CB 30.671 30.671 31.330 -0.659 RESID 56 (P): HA 4.533 4.533 4.305 0.228 RESID 56 (P): CA 61.694 61.694 62.017 -0.323 RESID 56 (P): CB 33.457 33.457 32.320 1.137 RESID 57 (T): N 116.449 116.449 115.468 0.981 RESID 57 (T): HA 3.832 3.832 3.932 -0.100 RESID 57 (T): CA 65.318 65.318 65.286 0.032 RESID 57 (T): CB 68.433 68.433 68.487 -0.054 RESID 57 (T): H 8.894 8.894 8.762 0.132 RESID 58 (S): N 113.767 113.767 117.029 -3.262 RESID 58 (S): HA 4.409 4.409 4.459 -0.050 RESID 58 (S): CA 59.123 59.123 60.466 -1.343 RESID 58 (S): CB 62.669 62.669 61.778 0.891 RESID 58 (S): H 7.839 7.839 8.405 -0.566 RESID 59 (C): N 117.062 117.062 121.351 -4.289 RESID 59 (C): HA 4.782 4.782 4.383 0.399 RESID 59 (C): CA 60.912 60.912 59.712 1.200 RESID 59 (C): CB 45.817 45.817 26.430 19.387 RESID 59 (C): H 7.397 7.397 7.778 -0.381 RESID 60 (S): N 112.368 112.368 112.336 0.032 RESID 60 (S): HA 4.258 4.258 4.684 -0.426 RESID 60 (S): CA 56.925 56.925 56.459 0.466 RESID 60 (S): CB 67.049 67.049 66.097 0.952 RESID 60 (S): H 7.486 7.486 7.275 0.211 RESID 61 (K): N 120.402 120.402 122.414 -2.012 RESID 61 (K): HA 4.391 4.391 4.517 -0.126 RESID 61 (K): CA 56.317 56.317 56.962 -0.645 RESID 61 (K): CB 35.944 35.944 35.283 0.661 RESID 61 (K): H 7.918 7.918 8.349 -0.431 RESID 62 (D): N 128.253 128.253 124.995 3.258 RESID 62 (D): HA 4.280 4.280 4.427 -0.147 RESID 62 (D): CA 55.699 55.699 54.959 0.740 RESID 62 (D): CB 39.522 39.522 40.529 -1.007 RESID 62 (D): H 9.517 9.517 8.859 0.658 RESID 63 (G): N 103.421 103.421 104.788 -1.367 RESID 63 (G): CA 45.202 45.202 45.046 0.156 RESID 63 (G): H 8.597 8.597 8.248 0.349 RESID 64 (V): N 122.304 122.304 119.717 2.587 RESID 64 (V): HA 4.059 4.059 4.310 -0.251 RESID 64 (V): CA 61.642 61.642 60.126 1.516 RESID 64 (V): CB 33.283 33.283 35.300 -2.017 RESID 64 (V): H 7.630 7.630 7.214 0.416 RESID 65 (Q): N 126.376 126.376 124.120 2.256 RESID 65 (Q): HA 4.123 4.123 4.235 -0.112 RESID 65 (Q): CA 54.984 54.984 54.164 0.820 RESID 65 (Q): CB 30.137 30.137 30.830 -0.693 RESID 65 (Q): H 8.366 8.366 8.399 -0.033 RESID 66 (F): N 126.770 126.770 126.559 0.211 RESID 66 (F): HA 4.925 4.925 4.573 0.352 RESID 66 (F): CA 55.442 55.442 56.389 -0.947 RESID 66 (F): CB 37.592 37.592 38.039 -0.447 RESID 66 (F): H 8.606 8.606 8.188 0.418 RESID 67 (T): N 110.796 110.796 113.814 -3.018 RESID 67 (T): HA 4.378 4.378 4.386 -0.008 RESID 67 (T): CA 62.290 62.290 61.585 0.705 RESID 67 (T): CB 69.730 69.730 68.787 0.943 RESID 67 (T): H 8.105 8.105 8.412 -0.307 RESID 68 (E): N 122.415 122.415 120.257 2.158 RESID 68 (E): HA 4.636 4.636 4.598 0.038 RESID 68 (E): CA 55.269 55.269 54.510 0.759 RESID 68 (E): CB 32.089 32.089 32.098 -0.009 RESID 68 (E): H 8.171 8.171 7.808 0.363 RESID 69 (G): N 109.155 109.155 107.989 1.166 RESID 69 (G): CA 44.361 44.361 44.610 -0.249 RESID 69 (G): H 8.870 8.870 8.566 0.304 RESID 70 (C): N 116.376 116.376 118.456 -2.080 RESID 70 (C): HA 4.445 4.445 4.584 -0.139 RESID 70 (C): CA 56.449 56.449 59.596 -3.147 RESID 70 (C): CB 41.791 41.791 28.903 12.888 RESID 70 (C): H 8.335 8.335 7.964 0.371 RESID 71 (I): N 121.812 121.812 121.174 0.638 RESID 71 (I): HA 3.519 3.519 3.536 -0.017 RESID 71 (I): CA 66.807 66.807 66.210 0.597 RESID 71 (I): CB 36.826 36.826 37.661 -0.835 RESID 71 (I): H 9.129 9.129 8.515 0.614 RESID 72 (K): N 121.424 121.424 118.696 2.728 RESID 72 (K): HA 4.015 4.015 4.008 0.007 RESID 72 (K): CA 59.203 59.203 59.690 -0.487 RESID 72 (K): CB 32.083 32.083 32.227 -0.144 RESID 72 (K): H 8.179 8.179 8.496 -0.317 RESID 73 (K): N 115.131 115.131 119.791 -4.660 RESID 73 (K): HA 4.183 4.183 4.105 0.078 RESID 73 (K): CA 57.742 57.742 59.179 -1.438 RESID 73 (K): CB 32.182 32.182 32.169 0.013 RESID 73 (K): H 7.287 7.287 7.639 -0.352 RESID 74 (V): N 117.637 117.637 116.137 1.500 RESID 74 (V): HA 3.632 3.632 3.672 -0.040 RESID 74 (V): CA 65.939 65.939 66.315 -0.376 RESID 74 (V): CB 31.432 31.432 31.213 0.218 RESID 74 (V): H 8.398 8.398 8.573 -0.175 RESID 75 (S): N 117.090 117.090 115.597 1.493 RESID 75 (S): HA 4.144 4.144 4.151 -0.007 RESID 75 (S): CA 61.816 61.816 61.496 0.320 RESID 75 (S): CB 62.840 62.840 62.844 -0.004 RESID 75 (S): H 8.249 8.249 7.858 0.391 RESID 76 (D): N 121.102 121.102 122.984 -1.882 RESID 76 (D): HA 4.476 4.476 4.406 0.070 RESID 76 (D): CA 56.417 56.417 58.087 -1.669 RESID 76 (D): CB 40.436 40.436 40.661 -0.225 RESID 76 (D): H 8.240 8.240 7.441 0.799 RESID 77 (L): N 119.967 119.967 116.744 3.223 RESID 77 (L): HA 4.211 4.211 4.189 0.022 RESID 77 (L): CA 56.660 56.660 57.908 -1.248 RESID 77 (L): CB 42.216 42.216 41.664 0.551 RESID 77 (L): H 7.728 7.728 7.678 0.050 RESID 78 (S): N 113.729 113.729 114.348 -0.619 RESID 78 (S): HA 4.379 4.379 4.326 0.053 RESID 78 (S): CA 59.286 59.286 60.847 -1.561 RESID 78 (S): CB 63.761 63.761 63.647 0.114 RESID 78 (S): H 7.873 7.873 7.510 0.363 RESID 79 (K): N 121.616 121.616 120.088 1.528 RESID 79 (K): HA 4.288 4.288 4.194 0.094 RESID 79 (K): CA 56.416 56.416 56.935 -0.519 RESID 79 (K): CB 32.842 32.842 33.213 -0.371 RESID 79 (K): H 7.741 7.741 7.899 -0.158 RESID 80 (A): N 124.562 124.562 122.832 1.730 RESID 80 (A): HA 4.274 4.274 4.154 0.120 RESID 80 (A): CA 52.613 52.613 53.499 -0.886 RESID 80 (A): CB 19.270 19.270 19.379 -0.109 RESID 80 (A): H 8.044 8.044 7.654 0.390 N HA C CA CB H RESID 3 (N): 3.444 -0.015 ----- -0.316 -0.373 0.208 RESID 4 (E): -1.103 -0.167 ----- 0.501 0.309 0.099 RESID 5 (K): -3.968 -0.125 ----- 0.432 0.349 0.059 RESID 6 (P): ----- -0.116 ----- 0.989 -0.515 ----- RESID 7 (K): 0.778 0.075 ----- 0.493 1.244 0.138 RESID 8 (V): -3.320 -0.256 ----- 2.396 -0.741 -0.268 RESID 9 (K): -0.002 -0.072 ----- -1.631 0.385 -0.351 RESID 10 (K): 4.214 -0.185 ----- 1.266 1.831 -0.213 RESID 11 (H): 2.233 0.242 ----- -1.845 0.670 0.597 RESID 12 (I): 1.299 0.509 ----- -1.341 1.067 0.886 RESID 13 (T): 2.729 -0.003 ----- -1.117 0.902 0.333 RESID 14 (S): -0.353 -0.025 ----- -1.276 0.602 0.359 RESID 15 (A): 0.459 -0.056 ----- -0.000 0.302 0.644 RESID 16 (L): -3.779 -0.205 ----- -0.308 -0.468 -0.205 RESID 17 (K): 0.277 -0.136 ----- -0.478 -0.197 -0.205 RESID 18 (K): -0.738 -0.021 ----- -0.167 0.139 0.016 RESID 19 (L): -4.223 0.215 ----- -0.195 0.045 -0.199 RESID 20 (V): 3.045 0.107 ----- 1.185 -0.410 0.091 RESID 21 (D): -0.775 0.046 ----- -0.220 0.067 0.146 RESID 22 (K): -1.445 0.100 ----- 0.878 1.887 -0.394 RESID 23 (Y): 0.491 -0.418 ----- 1.657 1.353 0.446 RESID 24 (R): -5.461 -0.273 ----- 1.982 0.195 0.043 RESID 25 (N): -3.593 0.269 ----- -1.068 0.691 -0.048 RESID 26 (D): 0.157 0.028 ----- 0.706 0.353 -0.270 RESID 27 (E): 0.756 -0.128 ----- 0.260 0.374 0.122 RESID 28 (H): 0.456 0.096 ----- 0.551 -2.347 0.631 RESID 29 (V): 2.060 -0.349 ----- 1.614 0.467 0.258 RESID 30 (R): -1.057 0.301 ----- 0.481 0.722 0.574 RESID 31 (K): -2.201 0.070 ----- 0.207 0.682 0.031 RESID 32 (V): -1.724 -0.062 ----- 0.644 0.730 0.224 RESID 33 (F): 0.506 0.009 ----- 0.074 0.143 0.364 RESID 34 (D): -1.348 0.125 ----- 0.649 -0.921 0.795 RESID 35 (E): -1.094 0.096 ----- 0.559 -0.092 -0.211 RESID 36 (I): -1.622 -0.110 ----- 1.367 0.864 0.390 RESID 37 (Q): -1.175 0.511 ----- 0.858 -0.295 0.186 RESID 38 (Q): -4.481 0.119 ----- 0.170 1.476 0.388 RESID 39 (K): -1.944 0.251 ----- -0.171 0.871 0.180 RESID 40 (L): -1.171 -0.171 ----- -0.177 -0.817 0.555 RESID 41 (H): 1.605 -0.779 ----- -2.614 -0.522 0.175 RESID 42 (C): 6.047 -0.205 ----- -2.617 16.437 0.226 RESID 43 (C): -2.958 -0.110 ----- -3.925 12.563 0.878 RESID 44 (G): 1.696 ----- ----- -2.312 ----- 0.120 RESID 45 (A): -0.174 0.207 ----- -0.946 -1.520 0.880 RESID 46 (D): 5.501 -0.247 ----- 2.944 -0.942 1.548 RESID 47 (S): 1.906 -0.159 ----- 1.095 0.278 0.459 RESID 48 (P): ----- -0.286 ----- 0.887 0.199 ----- RESID 49 (K): -2.522 0.105 ----- -0.897 -0.364 0.002 RESID 50 (D): 3.881 0.007 ----- 0.915 1.216 0.468 RESID 51 (Y): -2.117 0.011 ----- -0.487 -0.618 -0.180 RESID 52 (G): 2.571 ----- ----- 0.313 ----- 0.423 RESID 53 (E): 0.680 -0.353 ----- 0.898 0.210 0.187 RESID 54 (N): -3.980 0.271 ----- -1.278 1.052 -0.538 RESID 55 (P): ----- -0.262 ----- -0.264 -0.659 ----- RESID 56 (P): ----- 0.228 ----- -0.323 1.137 ----- RESID 57 (T): 0.981 -0.100 ----- 0.032 -0.054 0.132 RESID 58 (S): -3.262 -0.050 ----- -1.343 0.891 -0.566 RESID 59 (C): -4.289 0.399 ----- 1.200 19.387 -0.381 RESID 60 (S): 0.032 -0.426 ----- 0.466 0.952 0.211 RESID 61 (K): -2.012 -0.126 ----- -0.645 0.661 -0.431 RESID 62 (D): 3.258 -0.147 ----- 0.740 -1.007 0.658 RESID 63 (G): -1.367 ----- ----- 0.156 ----- 0.349 RESID 64 (V): 2.587 -0.251 ----- 1.516 -2.017 0.416 RESID 65 (Q): 2.256 -0.112 ----- 0.820 -0.693 -0.033 RESID 66 (F): 0.211 0.352 ----- -0.947 -0.447 0.418 RESID 67 (T): -3.018 -0.008 ----- 0.705 0.943 -0.307 RESID 68 (E): 2.158 0.038 ----- 0.759 -0.009 0.363 RESID 69 (G): 1.166 ----- ----- -0.249 ----- 0.304 RESID 70 (C): -2.080 -0.139 ----- -3.147 12.888 0.371 RESID 71 (I): 0.638 -0.017 ----- 0.597 -0.835 0.614 RESID 72 (K): 2.728 0.007 ----- -0.487 -0.144 -0.317 RESID 73 (K): -4.660 0.078 ----- -1.438 0.013 -0.352 RESID 74 (V): 1.500 -0.040 ----- -0.376 0.218 -0.175 RESID 75 (S): 1.493 -0.007 ----- 0.320 -0.004 0.391 RESID 76 (D): -1.882 0.070 ----- -1.669 -0.225 0.799 RESID 77 (L): 3.223 0.022 ----- -1.248 0.551 0.050 RESID 78 (S): -0.619 0.053 ----- -1.561 0.114 0.363 RESID 79 (K): 1.528 0.094 ----- -0.519 -0.371 -0.158 RESID 80 (A): 1.730 0.120 ----- -0.886 -0.109 0.390 DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 75 Average Difference: 0.114 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 83 Average Difference: 0.015 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 79 Average Difference: 0.069 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 3.685 ppm Count: 75 Average Difference: -0.926 +/- 3.591 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 75 Average Difference: -0.195 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.010 -1.356 RESID 2 (S): HA 4.496 4.496 4.561 -0.065 RESID 2 (S): CA 58.438 58.438 57.935 0.503 RESID 2 (S): CB 63.859 63.859 63.643 0.216 RESID 2 (S): H 8.716 8.716 8.123 0.593 RESID 3 (N): N 120.885 120.885 120.416 0.469 RESID 3 (N): HA 4.728 4.728 4.824 -0.096 RESID 3 (N): CA 53.319 53.319 53.290 0.029 RESID 3 (N): CB 38.647 38.647 39.595 -0.948 RESID 3 (N): H 8.703 8.703 8.189 0.514 RESID 4 (E): N 120.920 120.920 123.659 -2.739 RESID 4 (E): HA 4.272 4.272 4.438 -0.166 RESID 4 (E): CA 56.434 56.434 56.113 0.321 RESID 4 (E): CB 30.469 30.469 30.254 0.215 RESID 4 (E): H 8.261 8.261 8.591 -0.330 RESID 5 (K): N 124.113 124.113 127.553 -3.440 RESID 5 (K): HA 4.548 4.548 4.738 -0.190 RESID 5 (K): CA 54.630 54.630 52.984 1.645 RESID 5 (K): CB 32.094 32.094 31.501 0.593 RESID 5 (K): H 8.452 8.452 8.498 -0.046 RESID 6 (P): HA 4.382 4.382 4.394 -0.012 RESID 6 (P): CA 63.366 63.366 62.416 0.950 RESID 6 (P): CB 32.133 32.133 32.562 -0.429 RESID 7 (K): N 121.721 121.721 120.802 0.919 RESID 7 (K): HA 4.282 4.282 4.394 -0.112 RESID 7 (K): CA 56.580 56.580 55.202 1.378 RESID 7 (K): CB 32.989 32.989 32.810 0.179 RESID 7 (K): H 8.449 8.449 8.187 0.262 RESID 8 (V): N 121.294 121.294 123.245 -1.951 RESID 8 (V): HA 4.030 4.030 4.269 -0.239 RESID 8 (V): CA 62.751 62.751 61.159 1.592 RESID 8 (V): CB 32.778 32.778 34.017 -1.238 RESID 8 (V): H 8.062 8.062 8.476 -0.414 RESID 9 (K): N 125.108 125.108 124.916 0.192 RESID 9 (K): HA 4.201 4.201 4.069 0.132 RESID 9 (K): CA 57.275 57.275 59.363 -2.088 RESID 9 (K): CB 32.882 32.882 32.245 0.637 RESID 9 (K): H 8.429 8.429 8.862 -0.433 RESID 10 (K): N 122.428 122.428 117.329 5.099 RESID 10 (K): HA 4.200 4.200 4.385 -0.185 RESID 10 (K): CA 57.424 57.424 56.203 1.222 RESID 10 (K): CB 32.908 32.908 31.195 1.713 RESID 10 (K): H 8.322 8.322 8.520 -0.198 RESID 11 (H): N 119.909 119.909 120.165 -0.256 RESID 11 (H): HA 4.611 4.611 4.460 0.151 RESID 11 (H): CA 56.994 56.994 58.735 -1.741 RESID 11 (H): CB 29.609 29.609 30.309 -0.700 RESID 11 (H): H 8.402 8.402 7.841 0.561 RESID 12 (I): N 121.819 121.819 119.079 2.740 RESID 12 (I): HA 3.859 3.859 3.556 0.303 RESID 12 (I): CA 63.365 63.365 65.422 -2.057 RESID 12 (I): CB 38.355 38.355 37.600 0.755 RESID 12 (I): H 8.152 8.152 7.560 0.592 RESID 13 (T): N 116.420 116.420 113.253 3.167 RESID 13 (T): HA 3.933 3.933 3.883 0.050 RESID 13 (T): CA 64.847 64.847 66.553 -1.706 RESID 13 (T): CB 68.899 68.899 68.481 0.418 RESID 13 (T): H 8.095 8.095 8.473 -0.378 RESID 14 (S): N 116.367 116.367 117.185 -0.818 RESID 14 (S): HA 4.230 4.230 4.200 0.030 RESID 14 (S): CA 60.111 60.111 61.403 -1.292 RESID 14 (S): CB 63.317 63.317 62.685 0.632 RESID 14 (S): H 8.111 8.111 7.486 0.625 RESID 15 (A): N 124.756 124.756 125.069 -0.313 RESID 15 (A): HA 4.130 4.130 3.934 0.196 RESID 15 (A): CA 54.838 54.838 54.820 0.018 RESID 15 (A): CB 18.765 18.765 18.299 0.466 RESID 15 (A): H 8.248 8.248 8.057 0.191 RESID 16 (L): N 116.067 116.067 119.649 -3.582 RESID 16 (L): HA 4.039 4.039 4.052 -0.013 RESID 16 (L): CA 57.875 57.875 58.453 -0.578 RESID 16 (L): CB 41.392 41.392 41.711 -0.319 RESID 16 (L): H 8.188 8.188 8.652 -0.464 RESID 17 (K): N 119.021 119.021 117.624 1.397 RESID 17 (K): HA 3.829 3.829 3.914 -0.085 RESID 17 (K): CA 58.926 58.926 59.521 -0.595 RESID 17 (K): CB 31.963 31.963 31.937 0.026 RESID 17 (K): H 7.870 7.870 7.684 0.186 RESID 18 (K): N 117.677 117.677 119.882 -2.205 RESID 18 (K): HA 4.111 4.111 4.116 -0.005 RESID 18 (K): CA 58.704 58.704 58.686 0.018 RESID 18 (K): CB 32.220 32.220 32.175 0.045 RESID 18 (K): H 7.598 7.598 7.515 0.083 RESID 19 (L): N 117.430 117.430 120.929 -3.499 RESID 19 (L): HA 4.075 4.075 3.797 0.278 RESID 19 (L): CA 57.521 57.521 58.086 -0.565 RESID 19 (L): CB 41.955 41.955 41.932 0.023 RESID 19 (L): H 7.594 7.594 7.990 -0.396 RESID 20 (V): N 118.252 118.252 114.706 3.546 RESID 20 (V): HA 3.363 3.363 3.291 0.072 RESID 20 (V): CA 66.046 66.046 65.075 0.971 RESID 20 (V): CB 31.156 31.156 32.137 -0.981 RESID 20 (V): H 7.662 7.662 7.519 0.143 RESID 21 (D): N 119.557 119.557 120.300 -0.743 RESID 21 (D): HA 4.470 4.470 4.445 0.025 RESID 21 (D): CA 56.646 56.646 56.303 0.342 RESID 21 (D): CB 40.915 40.915 41.020 -0.105 RESID 21 (D): H 7.645 7.645 7.489 0.156 RESID 22 (K): N 117.493 117.493 119.196 -1.703 RESID 22 (K): HA 4.555 4.555 4.425 0.131 RESID 22 (K): CA 56.271 56.271 55.542 0.729 RESID 22 (K): CB 33.805 33.805 31.940 1.865 RESID 22 (K): H 7.782 7.782 8.074 -0.292 RESID 23 (Y): N 121.877 121.877 121.453 0.424 RESID 23 (Y): HA 3.699 3.699 4.122 -0.423 RESID 23 (Y): CA 63.376 63.376 62.380 0.995 RESID 23 (Y): CB 40.332 40.332 39.082 1.250 RESID 23 (Y): H 7.738 7.738 7.367 0.371 RESID 24 (R): N 111.739 111.739 116.708 -4.969 RESID 24 (R): HA 4.142 4.142 4.350 -0.208 RESID 24 (R): CA 57.874 57.874 57.192 0.682 RESID 24 (R): CB 29.799 29.799 29.826 -0.027 RESID 24 (R): H 8.577 8.577 8.565 0.012 RESID 25 (N): N 113.359 113.359 116.928 -3.569 RESID 25 (N): HA 5.020 5.020 4.793 0.227 RESID 25 (N): CA 53.315 53.315 54.426 -1.111 RESID 25 (N): CB 40.874 40.874 40.841 0.033 RESID 25 (N): H 7.711 7.711 7.655 0.056 RESID 26 (D): N 120.181 120.181 120.329 -0.148 RESID 26 (D): HA 4.931 4.931 4.876 0.055 RESID 26 (D): CA 53.596 53.596 53.572 0.024 RESID 26 (D): CB 43.635 43.635 43.494 0.141 RESID 26 (D): H 7.424 7.424 7.957 -0.533 RESID 27 (E): N 126.678 126.678 125.480 1.198 RESID 27 (E): HA 3.802 3.802 3.953 -0.151 RESID 27 (E): CA 59.190 59.190 59.036 0.154 RESID 27 (E): CB 29.759 29.759 29.594 0.165 RESID 27 (E): H 9.073 9.073 8.851 0.222 RESID 28 (H): N 118.927 118.927 117.959 0.968 RESID 28 (H): HA 4.411 4.411 4.274 0.137 RESID 28 (H): CA 58.777 58.777 58.220 0.557 RESID 28 (H): CB 27.817 27.817 29.836 -2.019 RESID 28 (H): H 8.585 8.585 8.623 -0.038 RESID 29 (V): N 120.860 120.860 118.081 2.779 RESID 29 (V): HA 3.440 3.440 3.751 -0.311 RESID 29 (V): CA 66.677 66.677 66.237 0.440 RESID 29 (V): CB 31.504 31.504 31.558 -0.054 RESID 29 (V): H 7.811 7.811 7.453 0.358 RESID 30 (R): N 119.042 119.042 120.057 -1.015 RESID 30 (R): HA 3.876 3.876 3.435 0.441 RESID 30 (R): CA 60.274 60.274 59.623 0.651 RESID 30 (R): CB 30.055 30.055 29.412 0.643 RESID 30 (R): H 7.919 7.919 7.851 0.068 RESID 31 (K): N 116.630 116.630 118.784 -2.154 RESID 31 (K): HA 4.126 4.126 4.073 0.053 RESID 31 (K): CA 59.585 59.585 59.418 0.167 RESID 31 (K): CB 32.463 32.463 31.781 0.682 RESID 31 (K): H 7.583 7.583 7.591 -0.008 RESID 32 (V): N 118.507 118.507 120.366 -1.859 RESID 32 (V): HA 3.785 3.785 3.815 -0.030 RESID 32 (V): CA 66.099 66.099 66.762 -0.663 RESID 32 (V): CB 32.270 32.270 31.736 0.534 RESID 32 (V): H 7.576 7.576 7.339 0.237 RESID 33 (F): N 120.874 120.874 120.206 0.668 RESID 33 (F): HA 4.276 4.276 4.224 0.052 RESID 33 (F): CA 61.515 61.515 61.431 0.084 RESID 33 (F): CB 39.353 39.353 38.920 0.433 RESID 33 (F): H 9.246 9.246 8.967 0.279 RESID 34 (D): N 119.331 119.331 120.146 -0.815 RESID 34 (D): HA 4.528 4.528 4.408 0.120 RESID 34 (D): CA 58.608 58.608 58.096 0.512 RESID 34 (D): CB 39.921 39.921 40.735 -0.814 RESID 34 (D): H 9.507 9.507 8.733 0.774 RESID 35 (E): N 118.378 118.378 119.488 -1.110 RESID 35 (E): HA 4.201 4.201 4.112 0.089 RESID 35 (E): CA 59.722 59.722 59.026 0.696 RESID 35 (E): CB 29.559 29.559 29.484 0.075 RESID 35 (E): H 7.334 7.334 7.659 -0.325 RESID 36 (I): N 119.241 119.241 120.855 -1.614 RESID 36 (I): HA 3.443 3.443 3.547 -0.104 RESID 36 (I): CA 66.761 66.761 65.400 1.361 RESID 36 (I): CB 38.452 38.452 37.566 0.886 RESID 36 (I): H 8.054 8.054 7.741 0.313 RESID 37 (Q): N 117.541 117.541 118.529 -0.988 RESID 37 (Q): HA 4.405 4.405 3.884 0.521 RESID 37 (Q): CA 60.016 60.016 58.940 1.076 RESID 37 (Q): CB 28.383 28.383 28.698 -0.315 RESID 37 (Q): H 8.517 8.517 8.269 0.248 RESID 38 (Q): N 113.900 113.900 118.040 -4.140 RESID 38 (Q): HA 4.244 4.244 4.086 0.158 RESID 38 (Q): CA 58.522 58.522 58.268 0.254 RESID 38 (Q): CB 30.195 30.195 28.753 1.442 RESID 38 (Q): H 8.023 8.023 7.739 0.284 RESID 39 (K): N 117.850 117.850 119.701 -1.851 RESID 39 (K): HA 4.156 4.156 3.872 0.284 RESID 39 (K): CA 58.883 58.883 59.054 -0.171 RESID 39 (K): CB 32.919 32.919 32.034 0.885 RESID 39 (K): H 8.480 8.480 8.217 0.263 RESID 40 (L): N 114.726 114.726 115.825 -1.099 RESID 40 (L): HA 4.183 4.183 4.284 -0.101 RESID 40 (L): CA 54.230 54.230 54.835 -0.605 RESID 40 (L): CB 41.789 41.789 42.545 -0.756 RESID 40 (L): H 8.427 8.427 7.882 0.545 RESID 41 (H): N 115.299 115.299 113.565 1.734 RESID 41 (H): HA 2.445 2.445 3.296 -0.851 RESID 41 (H): CA 53.723 53.723 56.477 -2.753 RESID 41 (H): CB 25.218 25.218 26.103 -0.885 RESID 41 (H): H 7.466 7.466 7.350 0.116 RESID 42 (C): N 116.999 116.999 111.791 5.208 RESID 42 (C): HA 5.064 5.064 4.757 0.307 RESID 42 (C): CA 53.833 53.833 56.009 -2.176 RESID 42 (C): CB 47.778 47.778 31.021 16.757 RESID 42 (C): H 8.205 8.205 7.496 0.709 RESID 43 (C): N 117.175 117.175 122.207 -5.032 RESID 43 (C): HA 5.142 5.142 5.009 0.133 RESID 43 (C): CA 54.441 54.441 58.197 -3.756 RESID 43 (C): CB 42.928 42.928 29.688 13.240 RESID 43 (C): H 9.131 9.131 8.226 0.905 RESID 44 (G): N 113.879 113.879 114.693 -0.814 RESID 44 (G): CA 43.550 43.550 45.395 -1.845 RESID 44 (G): H 8.913 8.913 8.506 0.407 RESID 45 (A): N 122.305 122.305 122.195 0.110 RESID 45 (A): HA 4.524 4.524 4.173 0.351 RESID 45 (A): CA 53.824 53.824 55.163 -1.339 RESID 45 (A): CB 18.722 18.722 19.704 -0.982 RESID 45 (A): H 9.057 9.057 8.329 0.728 RESID 46 (D): N 119.678 119.678 115.391 4.287 RESID 46 (D): HA 4.613 4.613 4.936 -0.323 RESID 46 (D): CA 57.097 57.097 54.061 3.036 RESID 46 (D): CB 42.478 42.478 43.419 -0.941 RESID 46 (D): H 9.741 9.741 8.033 1.708 RESID 47 (S): N 112.389 112.389 112.222 0.167 RESID 47 (S): HA 4.654 4.654 4.795 -0.141 RESID 47 (S): CA 57.626 57.626 56.976 0.650 RESID 47 (S): CB 64.037 64.037 64.718 -0.681 RESID 47 (S): H 7.798 7.798 7.628 0.170 RESID 48 (P): HA 4.145 4.145 4.571 -0.426 RESID 48 (P): CA 65.130 65.130 64.149 0.981 RESID 48 (P): CB 32.347 32.347 32.185 0.162 RESID 49 (K): N 115.074 115.074 116.066 -0.992 RESID 49 (K): HA 4.217 4.217 4.157 0.060 RESID 49 (K): CA 57.299 57.299 57.720 -0.421 RESID 49 (K): CB 30.913 30.913 30.817 0.096 RESID 49 (K): H 8.151 8.151 8.066 0.085 RESID 50 (D): N 122.818 122.818 119.605 3.213 RESID 50 (D): HA 4.312 4.312 4.242 0.070 RESID 50 (D): CA 57.249 57.249 56.975 0.274 RESID 50 (D): CB 41.481 41.481 40.562 0.919 RESID 50 (D): H 8.149 8.149 7.759 0.390 RESID 51 (Y): N 114.312 114.312 116.055 -1.743 RESID 51 (Y): HA 4.376 4.376 4.475 -0.099 RESID 51 (Y): CA 58.836 58.836 58.514 0.322 RESID 51 (Y): CB 38.904 38.904 39.959 -1.055 RESID 51 (Y): H 7.260 7.260 7.297 -0.037 RESID 52 (G): N 109.793 109.793 107.693 2.100 RESID 52 (G): CA 45.839 45.839 45.596 0.243 RESID 52 (G): H 7.967 7.967 7.585 0.382 RESID 53 (E): N 123.571 123.571 123.048 0.523 RESID 53 (E): HA 4.202 4.202 4.576 -0.374 RESID 53 (E): CA 57.105 57.105 56.346 0.759 RESID 53 (E): CB 30.020 30.020 30.286 -0.266 RESID 53 (E): H 8.788 8.788 8.815 -0.027 RESID 54 (N): N 115.160 115.160 119.766 -4.606 RESID 54 (N): HA 5.222 5.222 4.993 0.229 RESID 54 (N): CA 50.964 50.964 51.236 -0.272 RESID 54 (N): CB 40.400 40.400 39.051 1.349 RESID 54 (N): H 7.853 7.853 8.179 -0.326 RESID 55 (P): HA 4.045 4.045 4.316 -0.271 RESID 55 (P): CA 61.288 61.288 61.637 -0.349 RESID 55 (P): CB 30.671 30.671 31.519 -0.848 RESID 56 (P): HA 4.533 4.533 4.323 0.210 RESID 56 (P): CA 61.694 61.694 61.955 -0.261 RESID 56 (P): CB 33.457 33.457 32.239 1.218 RESID 57 (T): N 116.449 116.449 115.405 1.044 RESID 57 (T): HA 3.832 3.832 3.925 -0.093 RESID 57 (T): CA 65.318 65.318 65.239 0.079 RESID 57 (T): CB 68.433 68.433 68.496 -0.063 RESID 57 (T): H 8.894 8.894 8.762 0.132 RESID 58 (S): N 113.767 113.767 116.478 -2.711 RESID 58 (S): HA 4.409 4.409 4.514 -0.105 RESID 58 (S): CA 59.123 59.123 60.772 -1.649 RESID 58 (S): CB 62.669 62.669 62.238 0.431 RESID 58 (S): H 7.839 7.839 8.295 -0.456 RESID 59 (C): N 117.062 117.062 120.134 -3.072 RESID 59 (C): HA 4.782 4.782 4.731 0.051 RESID 59 (C): CA 60.912 60.912 60.074 0.838 RESID 59 (C): CB 45.817 45.817 26.185 19.632 RESID 59 (C): H 7.397 7.397 7.856 -0.459 RESID 60 (S): N 112.368 112.368 112.556 -0.188 RESID 60 (S): HA 4.258 4.258 4.616 -0.358 RESID 60 (S): CA 56.925 56.925 55.937 0.988 RESID 60 (S): CB 67.049 67.049 66.066 0.983 RESID 60 (S): H 7.486 7.486 7.308 0.178 RESID 61 (K): N 120.402 120.402 121.527 -1.125 RESID 61 (K): HA 4.391 4.391 4.546 -0.155 RESID 61 (K): CA 56.317 56.317 56.616 -0.299 RESID 61 (K): CB 35.944 35.944 34.682 1.262 RESID 61 (K): H 7.918 7.918 8.195 -0.277 RESID 62 (D): N 128.253 128.253 125.857 2.396 RESID 62 (D): HA 4.280 4.280 4.405 -0.125 RESID 62 (D): CA 55.699 55.699 54.820 0.879 RESID 62 (D): CB 39.522 39.522 40.245 -0.723 RESID 62 (D): H 9.517 9.517 8.873 0.644 RESID 63 (G): N 103.421 103.421 105.106 -1.685 RESID 63 (G): CA 45.202 45.202 45.065 0.137 RESID 63 (G): H 8.597 8.597 8.250 0.347 RESID 64 (V): N 122.304 122.304 119.421 2.883 RESID 64 (V): HA 4.059 4.059 4.286 -0.227 RESID 64 (V): CA 61.642 61.642 59.873 1.770 RESID 64 (V): CB 33.283 33.283 35.272 -1.989 RESID 64 (V): H 7.630 7.630 7.116 0.514 RESID 65 (Q): N 126.376 126.376 123.934 2.442 RESID 65 (Q): HA 4.123 4.123 4.360 -0.237 RESID 65 (Q): CA 54.984 54.984 54.210 0.774 RESID 65 (Q): CB 30.137 30.137 30.783 -0.646 RESID 65 (Q): H 8.366 8.366 8.330 0.036 RESID 66 (F): N 126.770 126.770 126.177 0.593 RESID 66 (F): HA 4.925 4.925 4.506 0.419 RESID 66 (F): CA 55.442 55.442 57.533 -2.091 RESID 66 (F): CB 37.592 37.592 38.196 -0.604 RESID 66 (F): H 8.606 8.606 8.212 0.394 RESID 67 (T): N 110.796 110.796 113.751 -2.955 RESID 67 (T): HA 4.378 4.378 4.442 -0.064 RESID 67 (T): CA 62.290 62.290 61.491 0.799 RESID 67 (T): CB 69.730 69.730 69.644 0.086 RESID 67 (T): H 8.105 8.105 8.620 -0.515 RESID 68 (E): N 122.415 122.415 121.281 1.134 RESID 68 (E): HA 4.636 4.636 4.633 0.003 RESID 68 (E): CA 55.269 55.269 54.832 0.437 RESID 68 (E): CB 32.089 32.089 32.703 -0.613 RESID 68 (E): H 8.171 8.171 8.030 0.141 RESID 69 (G): N 109.155 109.155 107.544 1.611 RESID 69 (G): CA 44.361 44.361 43.986 0.375 RESID 69 (G): H 8.870 8.870 8.517 0.353 RESID 70 (C): N 116.376 116.376 119.913 -3.537 RESID 70 (C): HA 4.445 4.445 4.584 -0.139 RESID 70 (C): CA 56.449 56.449 60.009 -3.560 RESID 70 (C): CB 41.791 41.791 27.653 14.138 RESID 70 (C): H 8.335 8.335 8.376 -0.041 RESID 71 (I): N 121.812 121.812 121.017 0.795 RESID 71 (I): HA 3.519 3.519 3.552 -0.033 RESID 71 (I): CA 66.807 66.807 66.079 0.728 RESID 71 (I): CB 36.826 36.826 37.618 -0.792 RESID 71 (I): H 9.129 9.129 8.566 0.563 RESID 72 (K): N 121.424 121.424 117.952 3.472 RESID 72 (K): HA 4.015 4.015 4.127 -0.112 RESID 72 (K): CA 59.203 59.203 59.368 -0.165 RESID 72 (K): CB 32.083 32.083 32.361 -0.278 RESID 72 (K): H 8.179 8.179 8.281 -0.102 RESID 73 (K): N 115.131 115.131 120.254 -5.123 RESID 73 (K): HA 4.183 4.183 4.039 0.144 RESID 73 (K): CA 57.742 57.742 59.098 -1.356 RESID 73 (K): CB 32.182 32.182 32.321 -0.139 RESID 73 (K): H 7.287 7.287 7.543 -0.256 RESID 74 (V): N 117.637 117.637 115.988 1.649 RESID 74 (V): HA 3.632 3.632 3.706 -0.074 RESID 74 (V): CA 65.939 65.939 65.985 -0.046 RESID 74 (V): CB 31.432 31.432 30.854 0.578 RESID 74 (V): H 8.398 8.398 8.456 -0.058 RESID 75 (S): N 117.090 117.090 115.129 1.961 RESID 75 (S): HA 4.144 4.144 4.119 0.025 RESID 75 (S): CA 61.816 61.816 62.403 -0.587 RESID 75 (S): CB 62.840 62.840 63.006 -0.166 RESID 75 (S): H 8.249 8.249 7.659 0.590 RESID 76 (D): N 121.102 121.102 122.746 -1.644 RESID 76 (D): HA 4.476 4.476 4.367 0.109 RESID 76 (D): CA 56.417 56.417 57.600 -1.183 RESID 76 (D): CB 40.436 40.436 40.943 -0.507 RESID 76 (D): H 8.240 8.240 7.684 0.556 RESID 77 (L): N 119.967 119.967 116.475 3.492 RESID 77 (L): HA 4.211 4.211 4.148 0.063 RESID 77 (L): CA 56.660 56.660 57.750 -1.090 RESID 77 (L): CB 42.216 42.216 41.663 0.553 RESID 77 (L): H 7.728 7.728 7.644 0.084 RESID 78 (S): N 113.729 113.729 113.224 0.505 RESID 78 (S): HA 4.379 4.379 4.321 0.058 RESID 78 (S): CA 59.286 59.286 60.370 -1.084 RESID 78 (S): CB 63.761 63.761 63.593 0.168 RESID 78 (S): H 7.873 7.873 7.602 0.271 RESID 79 (K): N 121.616 121.616 119.869 1.747 RESID 79 (K): HA 4.288 4.288 4.248 0.040 RESID 79 (K): CA 56.416 56.416 56.555 -0.139 RESID 79 (K): CB 32.842 32.842 33.240 -0.399 RESID 79 (K): H 7.741 7.741 7.492 0.249 RESID 80 (A): N 124.562 124.562 124.129 0.433 RESID 80 (A): HA 4.274 4.274 4.186 0.088 RESID 80 (A): CA 52.613 52.613 53.670 -1.057 RESID 80 (A): CB 19.270 19.270 19.256 0.014 RESID 80 (A): H 8.044 8.044 7.614 0.430 N HA C CA CB H RESID 3 (N): 0.469 -0.096 ----- 0.029 -0.948 0.514 RESID 4 (E): -2.739 -0.166 ----- 0.321 0.215 -0.330 RESID 5 (K): -3.440 -0.190 ----- 1.645 0.593 -0.046 RESID 6 (P): ----- -0.012 ----- 0.950 -0.429 ----- RESID 7 (K): 0.919 -0.112 ----- 1.378 0.179 0.262 RESID 8 (V): -1.951 -0.239 ----- 1.592 -1.238 -0.414 RESID 9 (K): 0.192 0.132 ----- -2.088 0.637 -0.433 RESID 10 (K): 5.099 -0.185 ----- 1.222 1.713 -0.198 RESID 11 (H): -0.256 0.151 ----- -1.741 -0.700 0.561 RESID 12 (I): 2.740 0.303 ----- -2.057 0.755 0.592 RESID 13 (T): 3.167 0.050 ----- -1.706 0.418 -0.378 RESID 14 (S): -0.818 0.030 ----- -1.292 0.632 0.625 RESID 15 (A): -0.313 0.196 ----- 0.018 0.466 0.191 RESID 16 (L): -3.582 -0.013 ----- -0.578 -0.319 -0.464 RESID 17 (K): 1.397 -0.085 ----- -0.595 0.026 0.186 RESID 18 (K): -2.205 -0.005 ----- 0.018 0.045 0.083 RESID 19 (L): -3.499 0.278 ----- -0.565 0.023 -0.396 RESID 20 (V): 3.546 0.072 ----- 0.971 -0.981 0.143 RESID 21 (D): -0.743 0.025 ----- 0.342 -0.105 0.156 RESID 22 (K): -1.703 0.131 ----- 0.729 1.865 -0.292 RESID 23 (Y): 0.424 -0.423 ----- 0.995 1.250 0.371 RESID 24 (R): -4.969 -0.208 ----- 0.682 -0.027 0.012 RESID 25 (N): -3.569 0.227 ----- -1.111 0.033 0.056 RESID 26 (D): -0.148 0.055 ----- 0.024 0.141 -0.533 RESID 27 (E): 1.198 -0.151 ----- 0.154 0.165 0.222 RESID 28 (H): 0.968 0.137 ----- 0.557 -2.019 -0.038 RESID 29 (V): 2.779 -0.311 ----- 0.440 -0.054 0.358 RESID 30 (R): -1.015 0.441 ----- 0.651 0.643 0.068 RESID 31 (K): -2.154 0.053 ----- 0.167 0.682 -0.008 RESID 32 (V): -1.859 -0.030 ----- -0.663 0.534 0.237 RESID 33 (F): 0.668 0.052 ----- 0.084 0.433 0.279 RESID 34 (D): -0.815 0.120 ----- 0.512 -0.814 0.774 RESID 35 (E): -1.110 0.089 ----- 0.696 0.075 -0.325 RESID 36 (I): -1.614 -0.104 ----- 1.361 0.886 0.313 RESID 37 (Q): -0.988 0.521 ----- 1.076 -0.315 0.248 RESID 38 (Q): -4.140 0.158 ----- 0.254 1.442 0.284 RESID 39 (K): -1.851 0.284 ----- -0.171 0.885 0.263 RESID 40 (L): -1.099 -0.101 ----- -0.605 -0.756 0.545 RESID 41 (H): 1.734 -0.851 ----- -2.753 -0.885 0.116 RESID 42 (C): 5.208 0.307 ----- -2.176 16.757 0.709 RESID 43 (C): -5.032 0.133 ----- -3.756 13.240 0.905 RESID 44 (G): -0.814 ----- ----- -1.845 ----- 0.407 RESID 45 (A): 0.110 0.351 ----- -1.339 -0.982 0.728 RESID 46 (D): 4.287 -0.323 ----- 3.036 -0.941 1.708 RESID 47 (S): 0.167 -0.141 ----- 0.650 -0.681 0.170 RESID 48 (P): ----- -0.426 ----- 0.981 0.162 ----- RESID 49 (K): -0.992 0.060 ----- -0.421 0.096 0.085 RESID 50 (D): 3.213 0.070 ----- 0.274 0.919 0.390 RESID 51 (Y): -1.743 -0.099 ----- 0.322 -1.055 -0.037 RESID 52 (G): 2.100 ----- ----- 0.243 ----- 0.382 RESID 53 (E): 0.523 -0.374 ----- 0.759 -0.266 -0.027 RESID 54 (N): -4.606 0.229 ----- -0.272 1.349 -0.326 RESID 55 (P): ----- -0.271 ----- -0.349 -0.848 ----- RESID 56 (P): ----- 0.210 ----- -0.261 1.218 ----- RESID 57 (T): 1.044 -0.093 ----- 0.079 -0.063 0.132 RESID 58 (S): -2.711 -0.105 ----- -1.649 0.431 -0.456 RESID 59 (C): -3.072 0.051 ----- 0.838 19.632 -0.459 RESID 60 (S): -0.188 -0.358 ----- 0.988 0.983 0.178 RESID 61 (K): -1.125 -0.155 ----- -0.299 1.262 -0.277 RESID 62 (D): 2.396 -0.125 ----- 0.879 -0.723 0.644 RESID 63 (G): -1.685 ----- ----- 0.137 ----- 0.347 RESID 64 (V): 2.883 -0.227 ----- 1.770 -1.989 0.514 RESID 65 (Q): 2.442 -0.237 ----- 0.774 -0.646 0.036 RESID 66 (F): 0.593 0.419 ----- -2.091 -0.604 0.394 RESID 67 (T): -2.955 -0.064 ----- 0.799 0.086 -0.515 RESID 68 (E): 1.134 0.003 ----- 0.437 -0.613 0.141 RESID 69 (G): 1.611 ----- ----- 0.375 ----- 0.353 RESID 70 (C): -3.537 -0.139 ----- -3.560 14.138 -0.041 RESID 71 (I): 0.795 -0.033 ----- 0.728 -0.792 0.563 RESID 72 (K): 3.472 -0.112 ----- -0.165 -0.278 -0.102 RESID 73 (K): -5.123 0.144 ----- -1.356 -0.139 -0.256 RESID 74 (V): 1.649 -0.074 ----- -0.046 0.578 -0.058 RESID 75 (S): 1.961 0.025 ----- -0.587 -0.166 0.590 RESID 76 (D): -1.644 0.109 ----- -1.183 -0.507 0.556 RESID 77 (L): 3.492 0.063 ----- -1.090 0.553 0.084 RESID 78 (S): 0.505 0.058 ----- -1.084 0.168 0.271 RESID 79 (K): 1.747 0.040 ----- -0.139 -0.399 0.249 RESID 80 (A): 0.433 0.088 ----- -1.057 0.014 0.430 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 75 Average Difference: 0.215 +/- 2.454 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 83 Average Difference: 0.012 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 79 Average Difference: 0.117 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.805 ppm Count: 75 Average Difference: -0.870 +/- 3.729 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 75 Average Difference: -0.168 +/- 0.396 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 116.628 -0.974 RESID 2 (S): HA 4.496 4.496 4.782 -0.286 RESID 2 (S): CA 58.438 58.438 57.781 0.657 RESID 2 (S): CB 63.859 63.859 65.061 -1.202 RESID 2 (S): H 8.716 8.716 8.184 0.532 RESID 3 (N): N 120.885 120.885 121.392 -0.507 RESID 3 (N): HA 4.728 4.728 4.789 -0.061 RESID 3 (N): CA 53.319 53.319 53.665 -0.346 RESID 3 (N): CB 38.647 38.647 39.442 -0.795 RESID 3 (N): H 8.703 8.703 8.685 0.018 RESID 4 (E): N 120.920 120.920 120.873 0.047 RESID 4 (E): HA 4.272 4.272 4.448 -0.176 RESID 4 (E): CA 56.434 56.434 56.170 0.264 RESID 4 (E): CB 30.469 30.469 30.913 -0.444 RESID 4 (E): H 8.261 8.261 7.973 0.288 RESID 5 (K): N 124.113 124.113 124.340 -0.227 RESID 5 (K): HA 4.548 4.548 4.771 -0.223 RESID 5 (K): CA 54.630 54.630 54.098 0.532 RESID 5 (K): CB 32.094 32.094 32.031 0.063 RESID 5 (K): H 8.452 8.452 8.526 -0.074 RESID 6 (P): HA 4.382 4.382 4.574 -0.192 RESID 6 (P): CA 63.366 63.366 62.483 0.883 RESID 6 (P): CB 32.133 32.133 32.802 -0.669 RESID 7 (K): N 121.721 121.721 119.599 2.122 RESID 7 (K): HA 4.282 4.282 4.676 -0.394 RESID 7 (K): CA 56.580 56.580 55.706 0.874 RESID 7 (K): CB 32.989 32.989 34.292 -1.303 RESID 7 (K): H 8.449 8.449 8.275 0.174 RESID 8 (V): N 121.294 121.294 124.193 -2.899 RESID 8 (V): HA 4.030 4.030 4.319 -0.289 RESID 8 (V): CA 62.751 62.751 61.996 0.755 RESID 8 (V): CB 32.778 32.778 33.173 -0.395 RESID 8 (V): H 8.062 8.062 8.548 -0.486 RESID 9 (K): N 125.108 125.108 125.785 -0.677 RESID 9 (K): HA 4.201 4.201 4.651 -0.450 RESID 9 (K): CA 57.275 57.275 56.987 0.288 RESID 9 (K): CB 32.882 32.882 33.701 -0.819 RESID 9 (K): H 8.429 8.429 8.604 -0.175 RESID 10 (K): N 122.428 122.428 117.903 4.525 RESID 10 (K): HA 4.200 4.200 4.345 -0.145 RESID 10 (K): CA 57.424 57.424 57.593 -0.169 RESID 10 (K): CB 32.908 32.908 32.125 0.783 RESID 10 (K): H 8.322 8.322 8.488 -0.166 RESID 11 (H): N 119.909 119.909 119.093 0.816 RESID 11 (H): HA 4.611 4.611 4.524 0.087 RESID 11 (H): CA 56.994 56.994 57.437 -0.443 RESID 11 (H): CB 29.609 29.609 29.668 -0.059 RESID 11 (H): H 8.402 8.402 8.237 0.165 RESID 12 (I): N 121.819 121.819 119.148 2.671 RESID 12 (I): HA 3.859 3.859 3.747 0.112 RESID 12 (I): CA 63.365 63.365 64.722 -1.356 RESID 12 (I): CB 38.355 38.355 37.819 0.536 RESID 12 (I): H 8.152 8.152 7.910 0.242 RESID 13 (T): N 116.420 116.420 115.102 1.318 RESID 13 (T): HA 3.933 3.933 3.889 0.044 RESID 13 (T): CA 64.847 64.847 67.400 -2.553 RESID 13 (T): CB 68.899 68.899 68.351 0.548 RESID 13 (T): H 8.095 8.095 7.922 0.173 RESID 14 (S): N 116.367 116.367 117.657 -1.290 RESID 14 (S): HA 4.230 4.230 4.112 0.118 RESID 14 (S): CA 60.111 60.111 61.323 -1.212 RESID 14 (S): CB 63.317 63.317 62.055 1.262 RESID 14 (S): H 8.111 8.111 7.663 0.448 RESID 15 (A): N 124.756 124.756 123.705 1.051 RESID 15 (A): HA 4.130 4.130 4.152 -0.022 RESID 15 (A): CA 54.838 54.838 54.594 0.244 RESID 15 (A): CB 18.765 18.765 18.433 0.332 RESID 15 (A): H 8.248 8.248 7.318 0.930 RESID 16 (L): N 116.067 116.067 119.776 -3.709 RESID 16 (L): HA 4.039 4.039 4.253 -0.214 RESID 16 (L): CA 57.875 57.875 57.912 -0.037 RESID 16 (L): CB 41.392 41.392 41.977 -0.585 RESID 16 (L): H 8.188 8.188 8.167 0.021 RESID 17 (K): N 119.021 119.021 119.085 -0.064 RESID 17 (K): HA 3.829 3.829 3.912 -0.083 RESID 17 (K): CA 58.926 58.926 59.791 -0.865 RESID 17 (K): CB 31.963 31.963 32.277 -0.314 RESID 17 (K): H 7.870 7.870 8.272 -0.402 RESID 18 (K): N 117.677 117.677 118.063 -0.386 RESID 18 (K): HA 4.111 4.111 4.097 0.014 RESID 18 (K): CA 58.704 58.704 58.831 -0.127 RESID 18 (K): CB 32.220 32.220 32.059 0.161 RESID 18 (K): H 7.598 7.598 7.642 -0.044 RESID 19 (L): N 117.430 117.430 121.214 -3.784 RESID 19 (L): HA 4.075 4.075 3.872 0.203 RESID 19 (L): CA 57.521 57.521 57.588 -0.067 RESID 19 (L): CB 41.955 41.955 41.905 0.050 RESID 19 (L): H 7.594 7.594 7.437 0.157 RESID 20 (V): N 118.252 118.252 115.573 2.679 RESID 20 (V): HA 3.363 3.363 3.168 0.195 RESID 20 (V): CA 66.046 66.046 64.713 1.333 RESID 20 (V): CB 31.156 31.156 32.056 -0.900 RESID 20 (V): H 7.662 7.662 7.586 0.076 RESID 21 (D): N 119.557 119.557 117.808 1.749 RESID 21 (D): HA 4.470 4.470 4.386 0.084 RESID 21 (D): CA 56.646 56.646 56.148 0.498 RESID 21 (D): CB 40.915 40.915 40.988 -0.073 RESID 21 (D): H 7.645 7.645 7.399 0.245 RESID 22 (K): N 117.493 117.493 118.687 -1.194 RESID 22 (K): HA 4.555 4.555 4.488 0.067 RESID 22 (K): CA 56.271 56.271 54.912 1.359 RESID 22 (K): CB 33.805 33.805 31.647 2.158 RESID 22 (K): H 7.782 7.782 8.001 -0.219 RESID 23 (Y): N 121.877 121.877 121.615 0.262 RESID 23 (Y): HA 3.699 3.699 4.119 -0.420 RESID 23 (Y): CA 63.376 63.376 62.588 0.788 RESID 23 (Y): CB 40.332 40.332 38.886 1.446 RESID 23 (Y): H 7.738 7.738 7.250 0.488 RESID 24 (R): N 111.739 111.739 116.436 -4.697 RESID 24 (R): HA 4.142 4.142 4.374 -0.232 RESID 24 (R): CA 57.874 57.874 56.854 1.020 RESID 24 (R): CB 29.799 29.799 29.514 0.285 RESID 24 (R): H 8.577 8.577 8.560 0.017 RESID 25 (N): N 113.359 113.359 117.123 -3.764 RESID 25 (N): HA 5.020 5.020 4.784 0.236 RESID 25 (N): CA 53.315 53.315 54.645 -1.330 RESID 25 (N): CB 40.874 40.874 40.624 0.250 RESID 25 (N): H 7.711 7.711 7.654 0.057 RESID 26 (D): N 120.181 120.181 120.070 0.111 RESID 26 (D): HA 4.931 4.931 4.925 0.006 RESID 26 (D): CA 53.596 53.596 52.959 0.637 RESID 26 (D): CB 43.635 43.635 43.126 0.509 RESID 26 (D): H 7.424 7.424 7.872 -0.448 RESID 27 (E): N 126.678 126.678 125.959 0.719 RESID 27 (E): HA 3.802 3.802 3.877 -0.075 RESID 27 (E): CA 59.190 59.190 59.817 -0.627 RESID 27 (E): CB 29.759 29.759 29.324 0.435 RESID 27 (E): H 9.073 9.073 8.883 0.190 RESID 28 (H): N 118.927 118.927 118.414 0.513 RESID 28 (H): HA 4.411 4.411 4.324 0.087 RESID 28 (H): CA 58.777 58.777 58.344 0.432 RESID 28 (H): CB 27.817 27.817 29.582 -1.765 RESID 28 (H): H 8.585 8.585 8.591 -0.006 RESID 29 (V): N 120.860 120.860 117.669 3.191 RESID 29 (V): HA 3.440 3.440 3.797 -0.357 RESID 29 (V): CA 66.677 66.677 66.136 0.541 RESID 29 (V): CB 31.504 31.504 31.326 0.178 RESID 29 (V): H 7.811 7.811 7.415 0.396 RESID 30 (R): N 119.042 119.042 119.983 -0.941 RESID 30 (R): HA 3.876 3.876 3.334 0.542 RESID 30 (R): CA 60.274 60.274 59.647 0.627 RESID 30 (R): CB 30.055 30.055 29.451 0.604 RESID 30 (R): H 7.919 7.919 7.727 0.192 RESID 31 (K): N 116.630 116.630 118.784 -2.154 RESID 31 (K): HA 4.126 4.126 4.059 0.067 RESID 31 (K): CA 59.585 59.585 59.358 0.227 RESID 31 (K): CB 32.463 32.463 31.807 0.656 RESID 31 (K): H 7.583 7.583 7.619 -0.036 RESID 32 (V): N 118.507 118.507 120.394 -1.887 RESID 32 (V): HA 3.785 3.785 3.811 -0.026 RESID 32 (V): CA 66.099 66.099 65.894 0.205 RESID 32 (V): CB 32.270 32.270 31.737 0.533 RESID 32 (V): H 7.576 7.576 7.249 0.327 RESID 33 (F): N 120.874 120.874 119.837 1.037 RESID 33 (F): HA 4.276 4.276 4.159 0.117 RESID 33 (F): CA 61.515 61.515 61.776 -0.261 RESID 33 (F): CB 39.353 39.353 39.278 0.075 RESID 33 (F): H 9.246 9.246 8.887 0.359 RESID 34 (D): N 119.331 119.331 120.357 -1.026 RESID 34 (D): HA 4.528 4.528 4.437 0.091 RESID 34 (D): CA 58.608 58.608 58.037 0.571 RESID 34 (D): CB 39.921 39.921 40.742 -0.821 RESID 34 (D): H 9.507 9.507 8.684 0.823 RESID 35 (E): N 118.378 118.378 119.618 -1.240 RESID 35 (E): HA 4.201 4.201 4.109 0.092 RESID 35 (E): CA 59.722 59.722 59.087 0.635 RESID 35 (E): CB 29.559 29.559 29.529 0.031 RESID 35 (E): H 7.334 7.334 7.639 -0.305 RESID 36 (I): N 119.241 119.241 120.841 -1.600 RESID 36 (I): HA 3.443 3.443 3.530 -0.087 RESID 36 (I): CA 66.761 66.761 65.472 1.289 RESID 36 (I): CB 38.452 38.452 37.505 0.947 RESID 36 (I): H 8.054 8.054 7.722 0.332 RESID 37 (Q): N 117.541 117.541 118.567 -1.026 RESID 37 (Q): HA 4.405 4.405 3.921 0.484 RESID 37 (Q): CA 60.016 60.016 58.989 1.027 RESID 37 (Q): CB 28.383 28.383 28.698 -0.315 RESID 37 (Q): H 8.517 8.517 8.240 0.277 RESID 38 (Q): N 113.900 113.900 118.277 -4.377 RESID 38 (Q): HA 4.244 4.244 4.137 0.107 RESID 38 (Q): CA 58.522 58.522 58.398 0.124 RESID 38 (Q): CB 30.195 30.195 28.732 1.463 RESID 38 (Q): H 8.023 8.023 7.634 0.389 RESID 39 (K): N 117.850 117.850 119.786 -1.936 RESID 39 (K): HA 4.156 4.156 3.861 0.295 RESID 39 (K): CA 58.883 58.883 59.027 -0.144 RESID 39 (K): CB 32.919 32.919 32.052 0.867 RESID 39 (K): H 8.480 8.480 8.245 0.235 RESID 40 (L): N 114.726 114.726 115.911 -1.185 RESID 40 (L): HA 4.183 4.183 4.305 -0.122 RESID 40 (L): CA 54.230 54.230 54.590 -0.360 RESID 40 (L): CB 41.789 41.789 42.314 -0.525 RESID 40 (L): H 8.427 8.427 7.880 0.547 RESID 41 (H): N 115.299 115.299 113.563 1.736 RESID 41 (H): HA 2.445 2.445 3.190 -0.745 RESID 41 (H): CA 53.723 53.723 56.583 -2.860 RESID 41 (H): CB 25.218 25.218 25.688 -0.470 RESID 41 (H): H 7.466 7.466 7.355 0.111 RESID 42 (C): N 116.999 116.999 111.459 5.540 RESID 42 (C): HA 5.064 5.064 4.849 0.215 RESID 42 (C): CA 53.833 53.833 56.009 -2.176 RESID 42 (C): CB 47.778 47.778 31.412 16.366 RESID 42 (C): H 8.205 8.205 7.654 0.551 RESID 43 (C): N 117.175 117.175 122.242 -5.067 RESID 43 (C): HA 5.142 5.142 5.030 0.112 RESID 43 (C): CA 54.441 54.441 58.198 -3.757 RESID 43 (C): CB 42.928 42.928 29.598 13.330 RESID 43 (C): H 9.131 9.131 8.539 0.592 RESID 44 (G): N 113.879 113.879 115.214 -1.335 RESID 44 (G): CA 43.550 43.550 45.370 -1.820 RESID 44 (G): H 8.913 8.913 8.671 0.242 RESID 45 (A): N 122.305 122.305 122.429 -0.124 RESID 45 (A): HA 4.524 4.524 4.192 0.332 RESID 45 (A): CA 53.824 53.824 55.441 -1.617 RESID 45 (A): CB 18.722 18.722 19.543 -0.821 RESID 45 (A): H 9.057 9.057 8.603 0.454 RESID 46 (D): N 119.678 119.678 113.726 5.952 RESID 46 (D): HA 4.613 4.613 4.856 -0.243 RESID 46 (D): CA 57.097 57.097 54.446 2.651 RESID 46 (D): CB 42.478 42.478 42.814 -0.336 RESID 46 (D): H 9.741 9.741 8.154 1.587 RESID 47 (S): N 112.389 112.389 111.482 0.907 RESID 47 (S): HA 4.654 4.654 4.828 -0.174 RESID 47 (S): CA 57.626 57.626 56.775 0.851 RESID 47 (S): CB 64.037 64.037 64.725 -0.688 RESID 47 (S): H 7.798 7.798 7.412 0.386 RESID 48 (P): HA 4.145 4.145 4.529 -0.384 RESID 48 (P): CA 65.130 65.130 64.225 0.905 RESID 48 (P): CB 32.347 32.347 32.217 0.130 RESID 49 (K): N 115.074 115.074 117.768 -2.694 RESID 49 (K): HA 4.217 4.217 4.134 0.083 RESID 49 (K): CA 57.299 57.299 58.043 -0.744 RESID 49 (K): CB 30.913 30.913 31.301 -0.388 RESID 49 (K): H 8.151 8.151 8.196 -0.045 RESID 50 (D): N 122.818 122.818 119.446 3.372 RESID 50 (D): HA 4.312 4.312 4.277 0.035 RESID 50 (D): CA 57.249 57.249 57.144 0.105 RESID 50 (D): CB 41.481 41.481 40.394 1.087 RESID 50 (D): H 8.149 8.149 7.771 0.378 RESID 51 (Y): N 114.312 114.312 116.644 -2.332 RESID 51 (Y): HA 4.376 4.376 4.298 0.078 RESID 51 (Y): CA 58.836 58.836 59.852 -1.016 RESID 51 (Y): CB 38.904 38.904 39.299 -0.395 RESID 51 (Y): H 7.260 7.260 7.424 -0.164 RESID 52 (G): N 109.793 109.793 107.275 2.518 RESID 52 (G): CA 45.839 45.839 45.468 0.371 RESID 52 (G): H 7.967 7.967 7.624 0.343 RESID 53 (E): N 123.571 123.571 123.253 0.318 RESID 53 (E): HA 4.202 4.202 4.509 -0.307 RESID 53 (E): CA 57.105 57.105 56.009 1.096 RESID 53 (E): CB 30.020 30.020 29.756 0.264 RESID 53 (E): H 8.788 8.788 8.744 0.044 RESID 54 (N): N 115.160 115.160 117.199 -2.039 RESID 54 (N): HA 5.222 5.222 4.866 0.356 RESID 54 (N): CA 50.964 50.964 51.355 -0.391 RESID 54 (N): CB 40.400 40.400 38.020 2.381 RESID 54 (N): H 7.853 7.853 8.011 -0.158 RESID 55 (P): HA 4.045 4.045 4.176 -0.131 RESID 55 (P): CA 61.288 61.288 61.692 -0.404 RESID 55 (P): CB 30.671 30.671 31.397 -0.726 RESID 56 (P): HA 4.533 4.533 4.314 0.219 RESID 56 (P): CA 61.694 61.694 61.942 -0.248 RESID 56 (P): CB 33.457 33.457 32.229 1.228 RESID 57 (T): N 116.449 116.449 115.631 0.818 RESID 57 (T): HA 3.832 3.832 3.904 -0.072 RESID 57 (T): CA 65.318 65.318 65.347 -0.029 RESID 57 (T): CB 68.433 68.433 68.434 -0.001 RESID 57 (T): H 8.894 8.894 8.710 0.184 RESID 58 (S): N 113.767 113.767 116.444 -2.677 RESID 58 (S): HA 4.409 4.409 4.228 0.181 RESID 58 (S): CA 59.123 59.123 61.148 -2.025 RESID 58 (S): CB 62.669 62.669 62.197 0.472 RESID 58 (S): H 7.839 7.839 8.554 -0.715 RESID 59 (C): N 117.062 117.062 122.240 -5.178 RESID 59 (C): HA 4.782 4.782 4.567 0.215 RESID 59 (C): CA 60.912 60.912 59.007 1.905 RESID 59 (C): CB 45.817 45.817 26.807 19.010 RESID 59 (C): H 7.397 7.397 7.888 -0.491 RESID 60 (S): N 112.368 112.368 112.674 -0.306 RESID 60 (S): HA 4.258 4.258 4.704 -0.446 RESID 60 (S): CA 56.925 56.925 56.495 0.430 RESID 60 (S): CB 67.049 67.049 65.905 1.144 RESID 60 (S): H 7.486 7.486 7.522 -0.036 RESID 61 (K): N 120.402 120.402 121.224 -0.822 RESID 61 (K): HA 4.391 4.391 4.517 -0.126 RESID 61 (K): CA 56.317 56.317 56.811 -0.494 RESID 61 (K): CB 35.944 35.944 34.871 1.073 RESID 61 (K): H 7.918 7.918 8.258 -0.340 RESID 62 (D): N 128.253 128.253 124.872 3.381 RESID 62 (D): HA 4.280 4.280 4.362 -0.082 RESID 62 (D): CA 55.699 55.699 55.005 0.695 RESID 62 (D): CB 39.522 39.522 39.459 0.063 RESID 62 (D): H 9.517 9.517 8.929 0.588 RESID 63 (G): N 103.421 103.421 105.099 -1.678 RESID 63 (G): CA 45.202 45.202 45.117 0.085 RESID 63 (G): H 8.597 8.597 8.302 0.295 RESID 64 (V): N 122.304 122.304 118.898 3.406 RESID 64 (V): HA 4.059 4.059 4.297 -0.238 RESID 64 (V): CA 61.642 61.642 60.220 1.422 RESID 64 (V): CB 33.283 33.283 34.553 -1.270 RESID 64 (V): H 7.630 7.630 7.287 0.343 RESID 65 (Q): N 126.376 126.376 123.868 2.508 RESID 65 (Q): HA 4.123 4.123 4.261 -0.138 RESID 65 (Q): CA 54.984 54.984 54.302 0.682 RESID 65 (Q): CB 30.137 30.137 31.064 -0.926 RESID 65 (Q): H 8.366 8.366 8.457 -0.091 RESID 66 (F): N 126.770 126.770 126.303 0.467 RESID 66 (F): HA 4.925 4.925 4.538 0.387 RESID 66 (F): CA 55.442 55.442 56.925 -1.483 RESID 66 (F): CB 37.592 37.592 38.081 -0.489 RESID 66 (F): H 8.606 8.606 8.327 0.279 RESID 67 (T): N 110.796 110.796 114.473 -3.677 RESID 67 (T): HA 4.378 4.378 4.417 -0.039 RESID 67 (T): CA 62.290 62.290 61.333 0.957 RESID 67 (T): CB 69.730 69.730 69.258 0.472 RESID 67 (T): H 8.105 8.105 8.420 -0.315 RESID 68 (E): N 122.415 122.415 121.480 0.935 RESID 68 (E): HA 4.636 4.636 4.654 -0.018 RESID 68 (E): CA 55.269 55.269 54.959 0.310 RESID 68 (E): CB 32.089 32.089 32.750 -0.661 RESID 68 (E): H 8.171 8.171 8.040 0.131 RESID 69 (G): N 109.155 109.155 107.578 1.577 RESID 69 (G): CA 44.361 44.361 44.651 -0.290 RESID 69 (G): H 8.870 8.870 8.551 0.319 RESID 70 (C): N 116.376 116.376 119.216 -2.840 RESID 70 (C): HA 4.445 4.445 4.623 -0.178 RESID 70 (C): CA 56.449 56.449 60.068 -3.619 RESID 70 (C): CB 41.791 41.791 28.243 13.548 RESID 70 (C): H 8.335 8.335 8.441 -0.106 RESID 71 (I): N 121.812 121.812 120.961 0.851 RESID 71 (I): HA 3.519 3.519 3.571 -0.052 RESID 71 (I): CA 66.807 66.807 65.994 0.813 RESID 71 (I): CB 36.826 36.826 37.582 -0.756 RESID 71 (I): H 9.129 9.129 8.740 0.389 RESID 72 (K): N 121.424 121.424 117.826 3.598 RESID 72 (K): HA 4.015 4.015 4.079 -0.064 RESID 72 (K): CA 59.203 59.203 58.718 0.485 RESID 72 (K): CB 32.083 32.083 31.821 0.262 RESID 72 (K): H 8.179 8.179 8.392 -0.213 RESID 73 (K): N 115.131 115.131 119.937 -4.806 RESID 73 (K): HA 4.183 4.183 4.098 0.085 RESID 73 (K): CA 57.742 57.742 58.739 -0.997 RESID 73 (K): CB 32.182 32.182 32.204 -0.022 RESID 73 (K): H 7.287 7.287 7.721 -0.434 RESID 74 (V): N 117.637 117.637 115.315 2.322 RESID 74 (V): HA 3.632 3.632 3.657 -0.025 RESID 74 (V): CA 65.939 65.939 66.139 -0.200 RESID 74 (V): CB 31.432 31.432 31.106 0.326 RESID 74 (V): H 8.398 8.398 8.543 -0.145 RESID 75 (S): N 117.090 117.090 115.025 2.065 RESID 75 (S): HA 4.144 4.144 4.205 -0.061 RESID 75 (S): CA 61.816 61.816 61.211 0.605 RESID 75 (S): CB 62.840 62.840 62.986 -0.146 RESID 75 (S): H 8.249 8.249 7.778 0.471 RESID 76 (D): N 121.102 121.102 122.556 -1.454 RESID 76 (D): HA 4.476 4.476 4.450 0.026 RESID 76 (D): CA 56.417 56.417 57.279 -0.862 RESID 76 (D): CB 40.436 40.436 40.761 -0.325 RESID 76 (D): H 8.240 8.240 7.679 0.561 RESID 77 (L): N 119.967 119.967 117.391 2.576 RESID 77 (L): HA 4.211 4.211 4.184 0.027 RESID 77 (L): CA 56.660 56.660 57.692 -1.032 RESID 77 (L): CB 42.216 42.216 41.672 0.544 RESID 77 (L): H 7.728 7.728 7.628 0.100 RESID 78 (S): N 113.729 113.729 114.345 -0.616 RESID 78 (S): HA 4.379 4.379 4.218 0.161 RESID 78 (S): CA 59.286 59.286 61.160 -1.873 RESID 78 (S): CB 63.761 63.761 63.598 0.163 RESID 78 (S): H 7.873 7.873 7.808 0.065 RESID 79 (K): N 121.616 121.616 118.209 3.407 RESID 79 (K): HA 4.288 4.288 4.339 -0.051 RESID 79 (K): CA 56.416 56.416 56.591 -0.175 RESID 79 (K): CB 32.842 32.842 32.814 0.028 RESID 79 (K): H 7.741 7.741 7.469 0.272 RESID 80 (A): N 124.562 124.562 125.153 -0.591 RESID 80 (A): HA 4.274 4.274 4.190 0.084 RESID 80 (A): CA 52.613 52.613 53.523 -0.910 RESID 80 (A): CB 19.270 19.270 19.331 -0.061 RESID 80 (A): H 8.044 8.044 7.566 0.478 N HA C CA CB H RESID 3 (N): -0.507 -0.061 ----- -0.346 -0.795 0.018 RESID 4 (E): 0.047 -0.176 ----- 0.264 -0.444 0.288 RESID 5 (K): -0.227 -0.223 ----- 0.532 0.063 -0.074 RESID 6 (P): ----- -0.192 ----- 0.883 -0.669 ----- RESID 7 (K): 2.122 -0.394 ----- 0.874 -1.303 0.174 RESID 8 (V): -2.899 -0.289 ----- 0.755 -0.395 -0.486 RESID 9 (K): -0.677 -0.450 ----- 0.288 -0.819 -0.175 RESID 10 (K): 4.525 -0.145 ----- -0.169 0.783 -0.166 RESID 11 (H): 0.816 0.087 ----- -0.443 -0.059 0.165 RESID 12 (I): 2.671 0.112 ----- -1.356 0.536 0.242 RESID 13 (T): 1.318 0.044 ----- -2.553 0.548 0.173 RESID 14 (S): -1.290 0.118 ----- -1.212 1.262 0.448 RESID 15 (A): 1.051 -0.022 ----- 0.244 0.332 0.930 RESID 16 (L): -3.709 -0.214 ----- -0.037 -0.585 0.021 RESID 17 (K): -0.064 -0.083 ----- -0.865 -0.314 -0.402 RESID 18 (K): -0.386 0.014 ----- -0.127 0.161 -0.044 RESID 19 (L): -3.784 0.203 ----- -0.067 0.050 0.157 RESID 20 (V): 2.679 0.195 ----- 1.333 -0.900 0.076 RESID 21 (D): 1.749 0.084 ----- 0.498 -0.073 0.245 RESID 22 (K): -1.194 0.067 ----- 1.359 2.158 -0.219 RESID 23 (Y): 0.262 -0.420 ----- 0.788 1.446 0.488 RESID 24 (R): -4.697 -0.232 ----- 1.020 0.285 0.017 RESID 25 (N): -3.764 0.236 ----- -1.330 0.250 0.057 RESID 26 (D): 0.111 0.006 ----- 0.637 0.509 -0.448 RESID 27 (E): 0.719 -0.075 ----- -0.627 0.435 0.190 RESID 28 (H): 0.513 0.087 ----- 0.432 -1.765 -0.006 RESID 29 (V): 3.191 -0.357 ----- 0.541 0.178 0.396 RESID 30 (R): -0.941 0.542 ----- 0.627 0.604 0.192 RESID 31 (K): -2.154 0.067 ----- 0.227 0.656 -0.036 RESID 32 (V): -1.887 -0.026 ----- 0.205 0.533 0.327 RESID 33 (F): 1.037 0.117 ----- -0.261 0.075 0.359 RESID 34 (D): -1.026 0.091 ----- 0.571 -0.821 0.823 RESID 35 (E): -1.240 0.092 ----- 0.635 0.031 -0.305 RESID 36 (I): -1.600 -0.087 ----- 1.289 0.947 0.332 RESID 37 (Q): -1.026 0.484 ----- 1.027 -0.315 0.277 RESID 38 (Q): -4.377 0.107 ----- 0.124 1.463 0.389 RESID 39 (K): -1.936 0.295 ----- -0.144 0.867 0.235 RESID 40 (L): -1.185 -0.122 ----- -0.360 -0.525 0.547 RESID 41 (H): 1.736 -0.745 ----- -2.860 -0.470 0.111 RESID 42 (C): 5.540 0.215 ----- -2.176 16.366 0.551 RESID 43 (C): -5.067 0.112 ----- -3.757 13.330 0.592 RESID 44 (G): -1.335 ----- ----- -1.820 ----- 0.242 RESID 45 (A): -0.124 0.332 ----- -1.617 -0.821 0.454 RESID 46 (D): 5.952 -0.243 ----- 2.651 -0.336 1.587 RESID 47 (S): 0.907 -0.174 ----- 0.851 -0.688 0.386 RESID 48 (P): ----- -0.384 ----- 0.905 0.130 ----- RESID 49 (K): -2.694 0.083 ----- -0.744 -0.388 -0.045 RESID 50 (D): 3.372 0.035 ----- 0.105 1.087 0.378 RESID 51 (Y): -2.332 0.078 ----- -1.016 -0.395 -0.164 RESID 52 (G): 2.518 ----- ----- 0.371 ----- 0.343 RESID 53 (E): 0.318 -0.307 ----- 1.096 0.264 0.044 RESID 54 (N): -2.039 0.356 ----- -0.391 2.381 -0.158 RESID 55 (P): ----- -0.131 ----- -0.404 -0.726 ----- RESID 56 (P): ----- 0.219 ----- -0.248 1.228 ----- RESID 57 (T): 0.818 -0.072 ----- -0.029 -0.001 0.184 RESID 58 (S): -2.677 0.181 ----- -2.025 0.472 -0.715 RESID 59 (C): -5.178 0.215 ----- 1.905 19.010 -0.491 RESID 60 (S): -0.306 -0.446 ----- 0.430 1.144 -0.036 RESID 61 (K): -0.822 -0.126 ----- -0.494 1.073 -0.340 RESID 62 (D): 3.381 -0.082 ----- 0.695 0.063 0.588 RESID 63 (G): -1.678 ----- ----- 0.085 ----- 0.295 RESID 64 (V): 3.406 -0.238 ----- 1.422 -1.270 0.343 RESID 65 (Q): 2.508 -0.138 ----- 0.682 -0.926 -0.091 RESID 66 (F): 0.467 0.387 ----- -1.483 -0.489 0.279 RESID 67 (T): -3.677 -0.039 ----- 0.957 0.472 -0.315 RESID 68 (E): 0.935 -0.018 ----- 0.310 -0.661 0.131 RESID 69 (G): 1.577 ----- ----- -0.290 ----- 0.319 RESID 70 (C): -2.840 -0.178 ----- -3.619 13.548 -0.106 RESID 71 (I): 0.851 -0.052 ----- 0.813 -0.756 0.389 RESID 72 (K): 3.598 -0.064 ----- 0.485 0.262 -0.213 RESID 73 (K): -4.806 0.085 ----- -0.997 -0.022 -0.434 RESID 74 (V): 2.322 -0.025 ----- -0.200 0.326 -0.145 RESID 75 (S): 2.065 -0.061 ----- 0.605 -0.146 0.471 RESID 76 (D): -1.454 0.026 ----- -0.862 -0.325 0.561 RESID 77 (L): 2.576 0.027 ----- -1.032 0.544 0.100 RESID 78 (S): -0.616 0.161 ----- -1.873 0.163 0.065 RESID 79 (K): 3.407 -0.051 ----- -0.175 0.028 0.272 RESID 80 (A): -0.591 0.084 ----- -0.910 -0.061 0.478 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 75 Average Difference: 0.116 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 83 Average Difference: 0.023 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 79 Average Difference: 0.111 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 3.714 ppm Count: 75 Average Difference: -0.888 +/- 3.630 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 75 Average Difference: -0.155 +/- 0.362 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 116.966 -1.312 RESID 2 (S): HA 4.496 4.496 4.866 -0.370 RESID 2 (S): CA 58.438 58.438 57.736 0.702 RESID 2 (S): CB 63.859 63.859 63.973 -0.114 RESID 2 (S): H 8.716 8.716 8.429 0.287 RESID 3 (N): N 120.885 120.885 121.632 -0.747 RESID 3 (N): HA 4.728 4.728 4.705 0.023 RESID 3 (N): CA 53.319 53.319 53.418 -0.099 RESID 3 (N): CB 38.647 38.647 40.760 -2.113 RESID 3 (N): H 8.703 8.703 8.608 0.095 RESID 4 (E): N 120.920 120.920 121.283 -0.363 RESID 4 (E): HA 4.272 4.272 4.562 -0.290 RESID 4 (E): CA 56.434 56.434 56.030 0.404 RESID 4 (E): CB 30.469 30.469 29.947 0.522 RESID 4 (E): H 8.261 8.261 8.614 -0.353 RESID 5 (K): N 124.113 124.113 126.475 -2.362 RESID 5 (K): HA 4.548 4.548 4.770 -0.222 RESID 5 (K): CA 54.630 54.630 54.602 0.028 RESID 5 (K): CB 32.094 32.094 32.470 -0.376 RESID 5 (K): H 8.452 8.452 8.531 -0.079 RESID 6 (P): HA 4.382 4.382 4.522 -0.140 RESID 6 (P): CA 63.366 63.366 62.441 0.925 RESID 6 (P): CB 32.133 32.133 33.142 -1.009 RESID 7 (K): N 121.721 121.721 119.610 2.111 RESID 7 (K): HA 4.282 4.282 4.624 -0.342 RESID 7 (K): CA 56.580 56.580 55.355 1.225 RESID 7 (K): CB 32.989 32.989 34.441 -1.452 RESID 7 (K): H 8.449 8.449 8.156 0.293 RESID 8 (V): N 121.294 121.294 122.032 -0.738 RESID 8 (V): HA 4.030 4.030 4.210 -0.180 RESID 8 (V): CA 62.751 62.751 61.260 1.491 RESID 8 (V): CB 32.778 32.778 35.283 -2.505 RESID 8 (V): H 8.062 8.062 8.494 -0.432 RESID 9 (K): N 125.108 125.108 124.254 0.854 RESID 9 (K): HA 4.201 4.201 4.042 0.159 RESID 9 (K): CA 57.275 57.275 59.195 -1.920 RESID 9 (K): CB 32.882 32.882 32.275 0.607 RESID 9 (K): H 8.429 8.429 8.749 -0.320 RESID 10 (K): N 122.428 122.428 117.268 5.160 RESID 10 (K): HA 4.200 4.200 4.353 -0.153 RESID 10 (K): CA 57.424 57.424 57.962 -0.538 RESID 10 (K): CB 32.908 32.908 32.685 0.223 RESID 10 (K): H 8.322 8.322 8.242 0.080 RESID 11 (H): N 119.909 119.909 119.517 0.392 RESID 11 (H): HA 4.611 4.611 4.362 0.249 RESID 11 (H): CA 56.994 56.994 58.780 -1.786 RESID 11 (H): CB 29.609 29.609 29.647 -0.038 RESID 11 (H): H 8.402 8.402 8.258 0.144 RESID 12 (I): N 121.819 121.819 120.208 1.611 RESID 12 (I): HA 3.859 3.859 3.670 0.189 RESID 12 (I): CA 63.365 63.365 65.406 -2.042 RESID 12 (I): CB 38.355 38.355 37.681 0.674 RESID 12 (I): H 8.152 8.152 7.857 0.295 RESID 13 (T): N 116.420 116.420 113.987 2.433 RESID 13 (T): HA 3.933 3.933 3.999 -0.066 RESID 13 (T): CA 64.847 64.847 66.171 -1.323 RESID 13 (T): CB 68.899 68.899 68.465 0.434 RESID 13 (T): H 8.095 8.095 7.953 0.142 RESID 14 (S): N 116.367 116.367 117.381 -1.014 RESID 14 (S): HA 4.230 4.230 4.246 -0.016 RESID 14 (S): CA 60.111 60.111 61.502 -1.391 RESID 14 (S): CB 63.317 63.317 62.902 0.415 RESID 14 (S): H 8.111 8.111 7.827 0.284 RESID 15 (A): N 124.756 124.756 124.707 0.049 RESID 15 (A): HA 4.130 4.130 4.149 -0.019 RESID 15 (A): CA 54.838 54.838 55.083 -0.244 RESID 15 (A): CB 18.765 18.765 18.358 0.407 RESID 15 (A): H 8.248 8.248 7.839 0.409 RESID 16 (L): N 116.067 116.067 119.584 -3.517 RESID 16 (L): HA 4.039 4.039 4.251 -0.212 RESID 16 (L): CA 57.875 57.875 58.337 -0.462 RESID 16 (L): CB 41.392 41.392 41.826 -0.434 RESID 16 (L): H 8.188 8.188 7.754 0.434 RESID 17 (K): N 119.021 119.021 118.733 0.288 RESID 17 (K): HA 3.829 3.829 3.911 -0.082 RESID 17 (K): CA 58.926 58.926 59.660 -0.734 RESID 17 (K): CB 31.963 31.963 32.036 -0.073 RESID 17 (K): H 7.870 7.870 8.086 -0.216 RESID 18 (K): N 117.677 117.677 119.402 -1.725 RESID 18 (K): HA 4.111 4.111 4.103 0.008 RESID 18 (K): CA 58.704 58.704 58.750 -0.046 RESID 18 (K): CB 32.220 32.220 32.495 -0.275 RESID 18 (K): H 7.598 7.598 7.635 -0.037 RESID 19 (L): N 117.430 117.430 121.243 -3.813 RESID 19 (L): HA 4.075 4.075 3.956 0.119 RESID 19 (L): CA 57.521 57.521 57.856 -0.335 RESID 19 (L): CB 41.955 41.955 42.054 -0.099 RESID 19 (L): H 7.594 7.594 7.866 -0.272 RESID 20 (V): N 118.252 118.252 117.822 0.430 RESID 20 (V): HA 3.363 3.363 3.237 0.126 RESID 20 (V): CA 66.046 66.046 65.103 0.943 RESID 20 (V): CB 31.156 31.156 31.152 0.004 RESID 20 (V): H 7.662 7.662 8.059 -0.397 RESID 21 (D): N 119.557 119.557 119.147 0.410 RESID 21 (D): HA 4.470 4.470 4.467 0.003 RESID 21 (D): CA 56.646 56.646 56.268 0.378 RESID 21 (D): CB 40.915 40.915 40.908 0.007 RESID 21 (D): H 7.645 7.645 7.647 -0.002 RESID 22 (K): N 117.493 117.493 118.398 -0.905 RESID 22 (K): HA 4.555 4.555 4.478 0.077 RESID 22 (K): CA 56.271 56.271 54.934 1.337 RESID 22 (K): CB 33.805 33.805 32.073 1.732 RESID 22 (K): H 7.782 7.782 7.562 0.220 RESID 23 (Y): N 121.877 121.877 121.564 0.313 RESID 23 (Y): HA 3.699 3.699 4.106 -0.407 RESID 23 (Y): CA 63.376 63.376 62.420 0.956 RESID 23 (Y): CB 40.332 40.332 38.922 1.410 RESID 23 (Y): H 7.738 7.738 7.293 0.445 RESID 24 (R): N 111.739 111.739 116.839 -5.100 RESID 24 (R): HA 4.142 4.142 4.365 -0.223 RESID 24 (R): CA 57.874 57.874 56.898 0.976 RESID 24 (R): CB 29.799 29.799 29.443 0.356 RESID 24 (R): H 8.577 8.577 8.622 -0.045 RESID 25 (N): N 113.359 113.359 117.159 -3.800 RESID 25 (N): HA 5.020 5.020 4.766 0.255 RESID 25 (N): CA 53.315 53.315 54.693 -1.378 RESID 25 (N): CB 40.874 40.874 40.657 0.217 RESID 25 (N): H 7.711 7.711 7.698 0.013 RESID 26 (D): N 120.181 120.181 120.219 -0.038 RESID 26 (D): HA 4.931 4.931 4.895 0.036 RESID 26 (D): CA 53.596 53.596 53.451 0.145 RESID 26 (D): CB 43.635 43.635 43.773 -0.138 RESID 26 (D): H 7.424 7.424 7.923 -0.499 RESID 27 (E): N 126.678 126.678 125.246 1.432 RESID 27 (E): HA 3.802 3.802 3.989 -0.187 RESID 27 (E): CA 59.190 59.190 58.257 0.933 RESID 27 (E): CB 29.759 29.759 28.963 0.796 RESID 27 (E): H 9.073 9.073 8.865 0.208 RESID 28 (H): N 118.927 118.927 119.592 -0.665 RESID 28 (H): HA 4.411 4.411 4.282 0.129 RESID 28 (H): CA 58.777 58.777 58.160 0.617 RESID 28 (H): CB 27.817 27.817 30.091 -2.274 RESID 28 (H): H 8.585 8.585 7.597 0.988 RESID 29 (V): N 120.860 120.860 119.308 1.552 RESID 29 (V): HA 3.440 3.440 3.705 -0.265 RESID 29 (V): CA 66.677 66.677 65.137 1.540 RESID 29 (V): CB 31.504 31.504 31.671 -0.167 RESID 29 (V): H 7.811 7.811 7.928 -0.117 RESID 30 (R): N 119.042 119.042 118.342 0.700 RESID 30 (R): HA 3.876 3.876 3.419 0.457 RESID 30 (R): CA 60.274 60.274 59.763 0.511 RESID 30 (R): CB 30.055 30.055 29.424 0.631 RESID 30 (R): H 7.919 7.919 7.620 0.299 RESID 31 (K): N 116.630 116.630 118.494 -1.864 RESID 31 (K): HA 4.126 4.126 4.147 -0.021 RESID 31 (K): CA 59.585 59.585 59.207 0.378 RESID 31 (K): CB 32.463 32.463 31.772 0.691 RESID 31 (K): H 7.583 7.583 7.691 -0.108 RESID 32 (V): N 118.507 118.507 120.578 -2.071 RESID 32 (V): HA 3.785 3.785 3.802 -0.017 RESID 32 (V): CA 66.099 66.099 66.178 -0.079 RESID 32 (V): CB 32.270 32.270 31.985 0.284 RESID 32 (V): H 7.576 7.576 7.250 0.326 RESID 33 (F): N 120.874 120.874 119.970 0.904 RESID 33 (F): HA 4.276 4.276 4.252 0.024 RESID 33 (F): CA 61.515 61.515 61.718 -0.203 RESID 33 (F): CB 39.353 39.353 39.203 0.150 RESID 33 (F): H 9.246 9.246 9.108 0.138 RESID 34 (D): N 119.331 119.331 120.804 -1.473 RESID 34 (D): HA 4.528 4.528 4.466 0.062 RESID 34 (D): CA 58.608 58.608 57.939 0.669 RESID 34 (D): CB 39.921 39.921 41.142 -1.221 RESID 34 (D): H 9.507 9.507 8.292 1.215 RESID 35 (E): N 118.378 118.378 119.055 -0.677 RESID 35 (E): HA 4.201 4.201 4.102 0.099 RESID 35 (E): CA 59.722 59.722 59.270 0.452 RESID 35 (E): CB 29.559 29.559 29.695 -0.136 RESID 35 (E): H 7.334 7.334 7.591 -0.257 RESID 36 (I): N 119.241 119.241 120.903 -1.662 RESID 36 (I): HA 3.443 3.443 3.564 -0.121 RESID 36 (I): CA 66.761 66.761 65.424 1.337 RESID 36 (I): CB 38.452 38.452 37.645 0.807 RESID 36 (I): H 8.054 8.054 7.629 0.425 RESID 37 (Q): N 117.541 117.541 118.814 -1.273 RESID 37 (Q): HA 4.405 4.405 3.894 0.511 RESID 37 (Q): CA 60.016 60.016 59.183 0.833 RESID 37 (Q): CB 28.383 28.383 28.715 -0.332 RESID 37 (Q): H 8.517 8.517 8.372 0.145 RESID 38 (Q): N 113.900 113.900 118.309 -4.409 RESID 38 (Q): HA 4.244 4.244 4.137 0.107 RESID 38 (Q): CA 58.522 58.522 58.322 0.200 RESID 38 (Q): CB 30.195 30.195 28.734 1.461 RESID 38 (Q): H 8.023 8.023 7.702 0.321 RESID 39 (K): N 117.850 117.850 119.900 -2.050 RESID 39 (K): HA 4.156 4.156 3.908 0.248 RESID 39 (K): CA 58.883 58.883 59.067 -0.184 RESID 39 (K): CB 32.919 32.919 32.063 0.856 RESID 39 (K): H 8.480 8.480 8.291 0.189 RESID 40 (L): N 114.726 114.726 116.128 -1.402 RESID 40 (L): HA 4.183 4.183 4.345 -0.162 RESID 40 (L): CA 54.230 54.230 54.570 -0.340 RESID 40 (L): CB 41.789 41.789 42.616 -0.827 RESID 40 (L): H 8.427 8.427 7.937 0.490 RESID 41 (H): N 115.299 115.299 113.922 1.377 RESID 41 (H): HA 2.445 2.445 3.278 -0.833 RESID 41 (H): CA 53.723 53.723 56.301 -2.578 RESID 41 (H): CB 25.218 25.218 25.845 -0.627 RESID 41 (H): H 7.466 7.466 7.314 0.152 RESID 42 (C): N 116.999 116.999 111.023 5.976 RESID 42 (C): HA 5.064 5.064 5.319 -0.255 RESID 42 (C): CA 53.833 53.833 56.325 -2.492 RESID 42 (C): CB 47.778 47.778 31.436 16.342 RESID 42 (C): H 8.205 8.205 7.958 0.247 RESID 43 (C): N 117.175 117.175 120.307 -3.132 RESID 43 (C): HA 5.142 5.142 5.234 -0.092 RESID 43 (C): CA 54.441 54.441 58.488 -4.047 RESID 43 (C): CB 42.928 42.928 30.116 12.812 RESID 43 (C): H 9.131 9.131 8.314 0.817 RESID 44 (G): N 113.879 113.879 112.835 1.044 RESID 44 (G): CA 43.550 43.550 45.779 -2.229 RESID 44 (G): H 8.913 8.913 8.847 0.066 RESID 45 (A): N 122.305 122.305 122.598 -0.293 RESID 45 (A): HA 4.524 4.524 4.281 0.243 RESID 45 (A): CA 53.824 53.824 54.897 -1.073 RESID 45 (A): CB 18.722 18.722 20.117 -1.395 RESID 45 (A): H 9.057 9.057 8.219 0.838 RESID 46 (D): N 119.678 119.678 114.917 4.761 RESID 46 (D): HA 4.613 4.613 5.006 -0.393 RESID 46 (D): CA 57.097 57.097 54.308 2.789 RESID 46 (D): CB 42.478 42.478 43.910 -1.432 RESID 46 (D): H 9.741 9.741 8.014 1.727 RESID 47 (S): N 112.389 112.389 113.222 -0.833 RESID 47 (S): HA 4.654 4.654 4.933 -0.279 RESID 47 (S): CA 57.626 57.626 56.818 0.808 RESID 47 (S): CB 64.037 64.037 64.801 -0.764 RESID 47 (S): H 7.798 7.798 7.910 -0.112 RESID 48 (P): HA 4.145 4.145 4.468 -0.323 RESID 48 (P): CA 65.130 65.130 64.351 0.779 RESID 48 (P): CB 32.347 32.347 32.129 0.218 RESID 49 (K): N 115.074 115.074 117.342 -2.268 RESID 49 (K): HA 4.217 4.217 4.122 0.095 RESID 49 (K): CA 57.299 57.299 58.171 -0.872 RESID 49 (K): CB 30.913 30.913 31.327 -0.414 RESID 49 (K): H 8.151 8.151 8.145 0.006 RESID 50 (D): N 122.818 122.818 119.016 3.802 RESID 50 (D): HA 4.312 4.312 4.273 0.039 RESID 50 (D): CA 57.249 57.249 56.759 0.490 RESID 50 (D): CB 41.481 41.481 40.339 1.142 RESID 50 (D): H 8.149 8.149 7.728 0.421 RESID 51 (Y): N 114.312 114.312 117.041 -2.729 RESID 51 (Y): HA 4.376 4.376 4.365 0.011 RESID 51 (Y): CA 58.836 58.836 59.261 -0.425 RESID 51 (Y): CB 38.904 38.904 39.483 -0.579 RESID 51 (Y): H 7.260 7.260 7.338 -0.078 RESID 52 (G): N 109.793 109.793 107.099 2.694 RESID 52 (G): CA 45.839 45.839 45.666 0.173 RESID 52 (G): H 7.967 7.967 7.657 0.310 RESID 53 (E): N 123.571 123.571 122.845 0.726 RESID 53 (E): HA 4.202 4.202 4.572 -0.370 RESID 53 (E): CA 57.105 57.105 56.330 0.775 RESID 53 (E): CB 30.020 30.020 30.243 -0.223 RESID 53 (E): H 8.788 8.788 8.798 -0.010 RESID 54 (N): N 115.160 115.160 119.776 -4.616 RESID 54 (N): HA 5.222 5.222 5.090 0.132 RESID 54 (N): CA 50.964 50.964 50.837 0.127 RESID 54 (N): CB 40.400 40.400 38.600 1.800 RESID 54 (N): H 7.853 7.853 8.191 -0.338 RESID 55 (P): HA 4.045 4.045 4.338 -0.293 RESID 55 (P): CA 61.288 61.288 61.620 -0.333 RESID 55 (P): CB 30.671 30.671 31.429 -0.758 RESID 56 (P): HA 4.533 4.533 4.323 0.210 RESID 56 (P): CA 61.694 61.694 62.106 -0.412 RESID 56 (P): CB 33.457 33.457 32.195 1.262 RESID 57 (T): N 116.449 116.449 115.218 1.231 RESID 57 (T): HA 3.832 3.832 4.011 -0.179 RESID 57 (T): CA 65.318 65.318 64.692 0.626 RESID 57 (T): CB 68.433 68.433 68.543 -0.110 RESID 57 (T): H 8.894 8.894 8.745 0.149 RESID 58 (S): N 113.767 113.767 116.696 -2.929 RESID 58 (S): HA 4.409 4.409 4.505 -0.096 RESID 58 (S): CA 59.123 59.123 60.755 -1.632 RESID 58 (S): CB 62.669 62.669 62.308 0.361 RESID 58 (S): H 7.839 7.839 8.226 -0.387 RESID 59 (C): N 117.062 117.062 122.081 -5.019 RESID 59 (C): HA 4.782 4.782 4.653 0.129 RESID 59 (C): CA 60.912 60.912 59.426 1.486 RESID 59 (C): CB 45.817 45.817 26.619 19.198 RESID 59 (C): H 7.397 7.397 7.718 -0.321 RESID 60 (S): N 112.368 112.368 111.999 0.369 RESID 60 (S): HA 4.258 4.258 4.616 -0.358 RESID 60 (S): CA 56.925 56.925 56.338 0.587 RESID 60 (S): CB 67.049 67.049 66.070 0.979 RESID 60 (S): H 7.486 7.486 7.173 0.313 RESID 61 (K): N 120.402 120.402 122.469 -2.067 RESID 61 (K): HA 4.391 4.391 4.568 -0.177 RESID 61 (K): CA 56.317 56.317 57.324 -1.007 RESID 61 (K): CB 35.944 35.944 35.255 0.689 RESID 61 (K): H 7.918 7.918 8.387 -0.469 RESID 62 (D): N 128.253 128.253 124.567 3.686 RESID 62 (D): HA 4.280 4.280 4.355 -0.075 RESID 62 (D): CA 55.699 55.699 55.105 0.594 RESID 62 (D): CB 39.522 39.522 40.137 -0.615 RESID 62 (D): H 9.517 9.517 8.942 0.575 RESID 63 (G): N 103.421 103.421 104.811 -1.390 RESID 63 (G): CA 45.202 45.202 45.306 -0.104 RESID 63 (G): H 8.597 8.597 8.398 0.199 RESID 64 (V): N 122.304 122.304 118.963 3.341 RESID 64 (V): HA 4.059 4.059 4.288 -0.229 RESID 64 (V): CA 61.642 61.642 60.470 1.172 RESID 64 (V): CB 33.283 33.283 34.595 -1.312 RESID 64 (V): H 7.630 7.630 7.183 0.447 RESID 65 (Q): N 126.376 126.376 124.169 2.207 RESID 65 (Q): HA 4.123 4.123 4.241 -0.118 RESID 65 (Q): CA 54.984 54.984 54.198 0.786 RESID 65 (Q): CB 30.137 30.137 31.089 -0.952 RESID 65 (Q): H 8.366 8.366 8.474 -0.108 RESID 66 (F): N 126.770 126.770 125.345 1.425 RESID 66 (F): HA 4.925 4.925 4.593 0.332 RESID 66 (F): CA 55.442 55.442 56.530 -1.088 RESID 66 (F): CB 37.592 37.592 38.200 -0.608 RESID 66 (F): H 8.606 8.606 8.144 0.462 RESID 67 (T): N 110.796 110.796 113.573 -2.777 RESID 67 (T): HA 4.378 4.378 4.413 -0.035 RESID 67 (T): CA 62.290 62.290 61.549 0.741 RESID 67 (T): CB 69.730 69.730 68.985 0.745 RESID 67 (T): H 8.105 8.105 8.425 -0.320 RESID 68 (E): N 122.415 122.415 119.738 2.677 RESID 68 (E): HA 4.636 4.636 4.613 0.023 RESID 68 (E): CA 55.269 55.269 54.274 0.995 RESID 68 (E): CB 32.089 32.089 32.346 -0.257 RESID 68 (E): H 8.171 8.171 7.810 0.361 RESID 69 (G): N 109.155 109.155 108.249 0.906 RESID 69 (G): CA 44.361 44.361 44.850 -0.489 RESID 69 (G): H 8.870 8.870 8.635 0.235 RESID 70 (C): N 116.376 116.376 118.328 -1.952 RESID 70 (C): HA 4.445 4.445 4.682 -0.237 RESID 70 (C): CA 56.449 56.449 59.932 -3.483 RESID 70 (C): CB 41.791 41.791 28.713 13.078 RESID 70 (C): H 8.335 8.335 8.031 0.304 RESID 71 (I): N 121.812 121.812 121.009 0.803 RESID 71 (I): HA 3.519 3.519 3.603 -0.084 RESID 71 (I): CA 66.807 66.807 66.127 0.680 RESID 71 (I): CB 36.826 36.826 37.510 -0.684 RESID 71 (I): H 9.129 9.129 8.473 0.656 RESID 72 (K): N 121.424 121.424 118.503 2.921 RESID 72 (K): HA 4.015 4.015 4.173 -0.158 RESID 72 (K): CA 59.203 59.203 59.041 0.162 RESID 72 (K): CB 32.083 32.083 31.940 0.143 RESID 72 (K): H 8.179 8.179 8.401 -0.222 RESID 73 (K): N 115.131 115.131 120.177 -5.046 RESID 73 (K): HA 4.183 4.183 4.172 0.011 RESID 73 (K): CA 57.742 57.742 59.022 -1.280 RESID 73 (K): CB 32.182 32.182 32.144 0.038 RESID 73 (K): H 7.287 7.287 7.248 0.039 RESID 74 (V): N 117.637 117.637 116.490 1.147 RESID 74 (V): HA 3.632 3.632 3.688 -0.056 RESID 74 (V): CA 65.939 65.939 66.075 -0.136 RESID 74 (V): CB 31.432 31.432 30.768 0.664 RESID 74 (V): H 8.398 8.398 8.437 -0.039 RESID 75 (S): N 117.090 117.090 115.502 1.588 RESID 75 (S): HA 4.144 4.144 4.123 0.021 RESID 75 (S): CA 61.816 61.816 61.322 0.495 RESID 75 (S): CB 62.840 62.840 62.709 0.132 RESID 75 (S): H 8.249 8.249 7.722 0.527 RESID 76 (D): N 121.102 121.102 122.746 -1.644 RESID 76 (D): HA 4.476 4.476 4.327 0.149 RESID 76 (D): CA 56.417 56.417 57.300 -0.883 RESID 76 (D): CB 40.436 40.436 40.981 -0.545 RESID 76 (D): H 8.240 8.240 7.624 0.616 RESID 77 (L): N 119.967 119.967 115.803 4.164 RESID 77 (L): HA 4.211 4.211 4.271 -0.060 RESID 77 (L): CA 56.660 56.660 57.568 -0.908 RESID 77 (L): CB 42.216 42.216 41.587 0.629 RESID 77 (L): H 7.728 7.728 7.645 0.083 RESID 78 (S): N 113.729 113.729 117.157 -3.428 RESID 78 (S): HA 4.379 4.379 4.257 0.122 RESID 78 (S): CA 59.286 59.286 61.035 -1.749 RESID 78 (S): CB 63.761 63.761 63.361 0.401 RESID 78 (S): H 7.873 7.873 7.828 0.045 RESID 79 (K): N 121.616 121.616 119.980 1.636 RESID 79 (K): HA 4.288 4.288 4.424 -0.136 RESID 79 (K): CA 56.416 56.416 55.041 1.375 RESID 79 (K): CB 32.842 32.842 32.557 0.285 RESID 79 (K): H 7.741 7.741 7.777 -0.036 RESID 80 (A): N 124.562 124.562 122.458 2.104 RESID 80 (A): HA 4.274 4.274 4.222 0.052 RESID 80 (A): CA 52.613 52.613 53.286 -0.673 RESID 80 (A): CB 19.270 19.270 19.564 -0.294 RESID 80 (A): H 8.044 8.044 7.191 0.853 N HA C CA CB H RESID 3 (N): -0.747 0.023 ----- -0.099 -2.113 0.095 RESID 4 (E): -0.363 -0.290 ----- 0.404 0.522 -0.353 RESID 5 (K): -2.362 -0.222 ----- 0.028 -0.376 -0.079 RESID 6 (P): ----- -0.140 ----- 0.925 -1.009 ----- RESID 7 (K): 2.111 -0.342 ----- 1.225 -1.452 0.293 RESID 8 (V): -0.738 -0.180 ----- 1.491 -2.505 -0.432 RESID 9 (K): 0.854 0.159 ----- -1.920 0.607 -0.320 RESID 10 (K): 5.160 -0.153 ----- -0.538 0.223 0.080 RESID 11 (H): 0.392 0.249 ----- -1.786 -0.038 0.144 RESID 12 (I): 1.611 0.189 ----- -2.042 0.674 0.295 RESID 13 (T): 2.433 -0.066 ----- -1.323 0.434 0.142 RESID 14 (S): -1.014 -0.016 ----- -1.391 0.415 0.284 RESID 15 (A): 0.049 -0.019 ----- -0.244 0.407 0.409 RESID 16 (L): -3.517 -0.212 ----- -0.462 -0.434 0.434 RESID 17 (K): 0.288 -0.082 ----- -0.734 -0.073 -0.216 RESID 18 (K): -1.725 0.008 ----- -0.046 -0.275 -0.037 RESID 19 (L): -3.813 0.119 ----- -0.335 -0.099 -0.272 RESID 20 (V): 0.430 0.126 ----- 0.943 0.004 -0.397 RESID 21 (D): 0.410 0.003 ----- 0.378 0.007 -0.002 RESID 22 (K): -0.905 0.077 ----- 1.337 1.732 0.220 RESID 23 (Y): 0.313 -0.407 ----- 0.956 1.410 0.445 RESID 24 (R): -5.100 -0.223 ----- 0.976 0.356 -0.045 RESID 25 (N): -3.800 0.255 ----- -1.378 0.217 0.013 RESID 26 (D): -0.038 0.036 ----- 0.145 -0.138 -0.499 RESID 27 (E): 1.432 -0.187 ----- 0.933 0.796 0.208 RESID 28 (H): -0.665 0.129 ----- 0.617 -2.274 0.988 RESID 29 (V): 1.552 -0.265 ----- 1.540 -0.167 -0.117 RESID 30 (R): 0.700 0.457 ----- 0.511 0.631 0.299 RESID 31 (K): -1.864 -0.021 ----- 0.378 0.691 -0.108 RESID 32 (V): -2.071 -0.017 ----- -0.079 0.284 0.326 RESID 33 (F): 0.904 0.024 ----- -0.203 0.150 0.138 RESID 34 (D): -1.473 0.062 ----- 0.669 -1.221 1.215 RESID 35 (E): -0.677 0.099 ----- 0.452 -0.136 -0.257 RESID 36 (I): -1.662 -0.121 ----- 1.337 0.807 0.425 RESID 37 (Q): -1.273 0.511 ----- 0.833 -0.332 0.145 RESID 38 (Q): -4.409 0.107 ----- 0.200 1.461 0.321 RESID 39 (K): -2.050 0.248 ----- -0.184 0.856 0.189 RESID 40 (L): -1.402 -0.162 ----- -0.340 -0.827 0.490 RESID 41 (H): 1.377 -0.833 ----- -2.578 -0.627 0.152 RESID 42 (C): 5.976 -0.255 ----- -2.492 16.342 0.247 RESID 43 (C): -3.132 -0.092 ----- -4.047 12.812 0.817 RESID 44 (G): 1.044 ----- ----- -2.229 ----- 0.066 RESID 45 (A): -0.293 0.243 ----- -1.073 -1.395 0.838 RESID 46 (D): 4.761 -0.393 ----- 2.789 -1.432 1.727 RESID 47 (S): -0.833 -0.279 ----- 0.808 -0.764 -0.112 RESID 48 (P): ----- -0.323 ----- 0.779 0.218 ----- RESID 49 (K): -2.268 0.095 ----- -0.872 -0.414 0.006 RESID 50 (D): 3.802 0.039 ----- 0.490 1.142 0.421 RESID 51 (Y): -2.729 0.011 ----- -0.425 -0.579 -0.078 RESID 52 (G): 2.694 ----- ----- 0.173 ----- 0.310 RESID 53 (E): 0.726 -0.370 ----- 0.775 -0.223 -0.010 RESID 54 (N): -4.616 0.132 ----- 0.127 1.800 -0.338 RESID 55 (P): ----- -0.293 ----- -0.333 -0.758 ----- RESID 56 (P): ----- 0.210 ----- -0.412 1.262 ----- RESID 57 (T): 1.231 -0.179 ----- 0.626 -0.110 0.149 RESID 58 (S): -2.929 -0.096 ----- -1.632 0.361 -0.387 RESID 59 (C): -5.019 0.129 ----- 1.486 19.198 -0.321 RESID 60 (S): 0.369 -0.358 ----- 0.587 0.979 0.313 RESID 61 (K): -2.067 -0.177 ----- -1.007 0.689 -0.469 RESID 62 (D): 3.686 -0.075 ----- 0.594 -0.615 0.575 RESID 63 (G): -1.390 ----- ----- -0.104 ----- 0.199 RESID 64 (V): 3.341 -0.229 ----- 1.172 -1.312 0.447 RESID 65 (Q): 2.207 -0.118 ----- 0.786 -0.952 -0.108 RESID 66 (F): 1.425 0.332 ----- -1.088 -0.608 0.462 RESID 67 (T): -2.777 -0.035 ----- 0.741 0.745 -0.320 RESID 68 (E): 2.677 0.023 ----- 0.995 -0.257 0.361 RESID 69 (G): 0.906 ----- ----- -0.489 ----- 0.235 RESID 70 (C): -1.952 -0.237 ----- -3.483 13.078 0.304 RESID 71 (I): 0.803 -0.084 ----- 0.680 -0.684 0.656 RESID 72 (K): 2.921 -0.158 ----- 0.162 0.143 -0.222 RESID 73 (K): -5.046 0.011 ----- -1.280 0.038 0.039 RESID 74 (V): 1.147 -0.056 ----- -0.136 0.664 -0.039 RESID 75 (S): 1.588 0.021 ----- 0.495 0.132 0.527 RESID 76 (D): -1.644 0.149 ----- -0.883 -0.545 0.616 RESID 77 (L): 4.164 -0.060 ----- -0.908 0.629 0.083 RESID 78 (S): -3.428 0.122 ----- -1.749 0.401 0.045 RESID 79 (K): 1.636 -0.136 ----- 1.375 0.285 -0.036 RESID 80 (A): 2.104 0.052 ----- -0.673 -0.294 0.853 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 75 Average Difference: 0.185 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 83 Average Difference: 0.041 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 79 Average Difference: 0.106 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 3.696 ppm Count: 75 Average Difference: -0.779 +/- 3.637 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 75 Average Difference: -0.170 +/- 0.397 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 115.328 0.326 RESID 2 (S): HA 4.496 4.496 4.618 -0.122 RESID 2 (S): CA 58.438 58.438 58.207 0.231 RESID 2 (S): CB 63.859 63.859 65.392 -1.533 RESID 2 (S): H 8.716 8.716 8.009 0.707 RESID 3 (N): N 120.885 120.885 121.376 -0.491 RESID 3 (N): HA 4.728 4.728 4.910 -0.182 RESID 3 (N): CA 53.319 53.319 53.586 -0.267 RESID 3 (N): CB 38.647 38.647 38.861 -0.214 RESID 3 (N): H 8.703 8.703 8.706 -0.003 RESID 4 (E): N 120.920 120.920 120.117 0.803 RESID 4 (E): HA 4.272 4.272 4.455 -0.183 RESID 4 (E): CA 56.434 56.434 56.058 0.376 RESID 4 (E): CB 30.469 30.469 30.003 0.466 RESID 4 (E): H 8.261 8.261 8.585 -0.324 RESID 5 (K): N 124.113 124.113 122.899 1.214 RESID 5 (K): HA 4.548 4.548 4.394 0.154 RESID 5 (K): CA 54.630 54.630 55.289 -0.659 RESID 5 (K): CB 32.094 32.094 31.895 0.199 RESID 5 (K): H 8.452 8.452 8.342 0.110 RESID 6 (P): HA 4.382 4.382 4.516 -0.134 RESID 6 (P): CA 63.366 63.366 62.638 0.729 RESID 6 (P): CB 32.133 32.133 32.551 -0.418 RESID 7 (K): N 121.721 121.721 120.731 0.990 RESID 7 (K): HA 4.282 4.282 4.585 -0.303 RESID 7 (K): CA 56.580 56.580 55.581 0.999 RESID 7 (K): CB 32.989 32.989 33.458 -0.469 RESID 7 (K): H 8.449 8.449 8.203 0.246 RESID 8 (V): N 121.294 121.294 124.286 -2.992 RESID 8 (V): HA 4.030 4.030 4.312 -0.282 RESID 8 (V): CA 62.751 62.751 60.427 2.324 RESID 8 (V): CB 32.778 32.778 35.276 -2.498 RESID 8 (V): H 8.062 8.062 8.486 -0.424 RESID 9 (K): N 125.108 125.108 124.125 0.983 RESID 9 (K): HA 4.201 4.201 4.279 -0.078 RESID 9 (K): CA 57.275 57.275 58.431 -1.156 RESID 9 (K): CB 32.882 32.882 32.129 0.753 RESID 9 (K): H 8.429 8.429 8.774 -0.345 RESID 10 (K): N 122.428 122.428 118.432 3.996 RESID 10 (K): HA 4.200 4.200 4.381 -0.181 RESID 10 (K): CA 57.424 57.424 55.853 1.571 RESID 10 (K): CB 32.908 32.908 30.591 2.317 RESID 10 (K): H 8.322 8.322 8.551 -0.229 RESID 11 (H): N 119.909 119.909 117.989 1.920 RESID 11 (H): HA 4.611 4.611 4.401 0.210 RESID 11 (H): CA 56.994 56.994 58.783 -1.789 RESID 11 (H): CB 29.609 29.609 28.861 0.748 RESID 11 (H): H 8.402 8.402 8.137 0.265 RESID 12 (I): N 121.819 121.819 120.196 1.623 RESID 12 (I): HA 3.859 3.859 3.454 0.405 RESID 12 (I): CA 63.365 63.365 64.282 -0.917 RESID 12 (I): CB 38.355 38.355 36.966 1.389 RESID 12 (I): H 8.152 8.152 7.259 0.893 RESID 13 (T): N 116.420 116.420 114.227 2.193 RESID 13 (T): HA 3.933 3.933 3.980 -0.047 RESID 13 (T): CA 64.847 64.847 66.822 -1.975 RESID 13 (T): CB 68.899 68.899 68.474 0.425 RESID 13 (T): H 8.095 8.095 7.870 0.225 RESID 14 (S): N 116.367 116.367 117.563 -1.196 RESID 14 (S): HA 4.230 4.230 4.262 -0.032 RESID 14 (S): CA 60.111 60.111 61.121 -1.010 RESID 14 (S): CB 63.317 63.317 63.157 0.160 RESID 14 (S): H 8.111 8.111 7.971 0.140 RESID 15 (A): N 124.756 124.756 124.904 -0.148 RESID 15 (A): HA 4.130 4.130 4.143 -0.013 RESID 15 (A): CA 54.838 54.838 54.772 0.067 RESID 15 (A): CB 18.765 18.765 18.393 0.372 RESID 15 (A): H 8.248 8.248 7.662 0.586 RESID 16 (L): N 116.067 116.067 119.639 -3.572 RESID 16 (L): HA 4.039 4.039 4.152 -0.113 RESID 16 (L): CA 57.875 57.875 58.266 -0.391 RESID 16 (L): CB 41.392 41.392 41.927 -0.535 RESID 16 (L): H 8.188 8.188 8.130 0.058 RESID 17 (K): N 119.021 119.021 118.765 0.256 RESID 17 (K): HA 3.829 3.829 3.927 -0.098 RESID 17 (K): CA 58.926 58.926 59.890 -0.964 RESID 17 (K): CB 31.963 31.963 32.100 -0.137 RESID 17 (K): H 7.870 7.870 7.747 0.123 RESID 18 (K): N 117.677 117.677 119.773 -2.096 RESID 18 (K): HA 4.111 4.111 4.114 -0.003 RESID 18 (K): CA 58.704 58.704 58.633 0.070 RESID 18 (K): CB 32.220 32.220 32.259 -0.039 RESID 18 (K): H 7.598 7.598 7.548 0.050 RESID 19 (L): N 117.430 117.430 120.917 -3.487 RESID 19 (L): HA 4.075 4.075 3.913 0.162 RESID 19 (L): CA 57.521 57.521 58.078 -0.557 RESID 19 (L): CB 41.955 41.955 41.818 0.137 RESID 19 (L): H 7.594 7.594 7.977 -0.383 RESID 20 (V): N 118.252 118.252 116.376 1.876 RESID 20 (V): HA 3.363 3.363 3.225 0.138 RESID 20 (V): CA 66.046 66.046 64.774 1.272 RESID 20 (V): CB 31.156 31.156 31.588 -0.432 RESID 20 (V): H 7.662 7.662 7.788 -0.126 RESID 21 (D): N 119.557 119.557 119.469 0.088 RESID 21 (D): HA 4.470 4.470 4.445 0.025 RESID 21 (D): CA 56.646 56.646 56.366 0.280 RESID 21 (D): CB 40.915 40.915 40.738 0.177 RESID 21 (D): H 7.645 7.645 7.513 0.132 RESID 22 (K): N 117.493 117.493 118.966 -1.473 RESID 22 (K): HA 4.555 4.555 4.475 0.080 RESID 22 (K): CA 56.271 56.271 55.245 1.026 RESID 22 (K): CB 33.805 33.805 31.768 2.037 RESID 22 (K): H 7.782 7.782 7.944 -0.162 RESID 23 (Y): N 121.877 121.877 121.579 0.298 RESID 23 (Y): HA 3.699 3.699 4.119 -0.420 RESID 23 (Y): CA 63.376 63.376 62.395 0.981 RESID 23 (Y): CB 40.332 40.332 38.990 1.342 RESID 23 (Y): H 7.738 7.738 7.266 0.472 RESID 24 (R): N 111.739 111.739 116.825 -5.086 RESID 24 (R): HA 4.142 4.142 4.382 -0.240 RESID 24 (R): CA 57.874 57.874 56.871 1.003 RESID 24 (R): CB 29.799 29.799 29.466 0.333 RESID 24 (R): H 8.577 8.577 8.617 -0.040 RESID 25 (N): N 113.359 113.359 117.122 -3.763 RESID 25 (N): HA 5.020 5.020 4.756 0.264 RESID 25 (N): CA 53.315 53.315 54.437 -1.122 RESID 25 (N): CB 40.874 40.874 40.504 0.370 RESID 25 (N): H 7.711 7.711 7.661 0.050 RESID 26 (D): N 120.181 120.181 120.195 -0.014 RESID 26 (D): HA 4.931 4.931 4.855 0.076 RESID 26 (D): CA 53.596 53.596 52.654 0.942 RESID 26 (D): CB 43.635 43.635 42.985 0.650 RESID 26 (D): H 7.424 7.424 7.855 -0.431 RESID 27 (E): N 126.678 126.678 126.495 0.183 RESID 27 (E): HA 3.802 3.802 3.954 -0.152 RESID 27 (E): CA 59.190 59.190 59.269 -0.079 RESID 27 (E): CB 29.759 29.759 29.150 0.609 RESID 27 (E): H 9.073 9.073 8.919 0.154 RESID 28 (H): N 118.927 118.927 118.905 0.022 RESID 28 (H): HA 4.411 4.411 4.332 0.079 RESID 28 (H): CA 58.777 58.777 58.252 0.525 RESID 28 (H): CB 27.817 27.817 30.076 -2.259 RESID 28 (H): H 8.585 8.585 8.043 0.542 RESID 29 (V): N 120.860 120.860 119.440 1.420 RESID 29 (V): HA 3.440 3.440 3.798 -0.358 RESID 29 (V): CA 66.677 66.677 65.230 1.447 RESID 29 (V): CB 31.504 31.504 31.085 0.419 RESID 29 (V): H 7.811 7.811 7.554 0.257 RESID 30 (R): N 119.042 119.042 120.061 -1.019 RESID 30 (R): HA 3.876 3.876 3.537 0.339 RESID 30 (R): CA 60.274 60.274 59.792 0.481 RESID 30 (R): CB 30.055 30.055 29.312 0.743 RESID 30 (R): H 7.919 7.919 7.344 0.575 RESID 31 (K): N 116.630 116.630 119.045 -2.415 RESID 31 (K): HA 4.126 4.126 4.069 0.057 RESID 31 (K): CA 59.585 59.585 59.399 0.186 RESID 31 (K): CB 32.463 32.463 31.809 0.654 RESID 31 (K): H 7.583 7.583 7.530 0.053 RESID 32 (V): N 118.507 118.507 120.885 -2.378 RESID 32 (V): HA 3.785 3.785 4.037 -0.252 RESID 32 (V): CA 66.099 66.099 65.875 0.224 RESID 32 (V): CB 32.270 32.270 32.067 0.203 RESID 32 (V): H 7.576 7.576 7.318 0.258 RESID 33 (F): N 120.874 120.874 119.698 1.176 RESID 33 (F): HA 4.276 4.276 4.225 0.051 RESID 33 (F): CA 61.515 61.515 61.080 0.435 RESID 33 (F): CB 39.353 39.353 39.272 0.081 RESID 33 (F): H 9.246 9.246 8.749 0.497 RESID 34 (D): N 119.331 119.331 120.963 -1.632 RESID 34 (D): HA 4.528 4.528 4.425 0.103 RESID 34 (D): CA 58.608 58.608 57.774 0.834 RESID 34 (D): CB 39.921 39.921 40.975 -1.054 RESID 34 (D): H 9.507 9.507 8.643 0.864 RESID 35 (E): N 118.378 118.378 119.315 -0.937 RESID 35 (E): HA 4.201 4.201 4.090 0.111 RESID 35 (E): CA 59.722 59.722 58.864 0.858 RESID 35 (E): CB 29.559 29.559 29.288 0.271 RESID 35 (E): H 7.334 7.334 7.629 -0.295 RESID 36 (I): N 119.241 119.241 121.393 -2.152 RESID 36 (I): HA 3.443 3.443 3.568 -0.125 RESID 36 (I): CA 66.761 66.761 65.038 1.723 RESID 36 (I): CB 38.452 38.452 37.565 0.887 RESID 36 (I): H 8.054 8.054 7.562 0.492 RESID 37 (Q): N 117.541 117.541 118.875 -1.334 RESID 37 (Q): HA 4.405 4.405 3.896 0.509 RESID 37 (Q): CA 60.016 60.016 59.142 0.874 RESID 37 (Q): CB 28.383 28.383 28.685 -0.302 RESID 37 (Q): H 8.517 8.517 8.223 0.294 RESID 38 (Q): N 113.900 113.900 118.370 -4.470 RESID 38 (Q): HA 4.244 4.244 4.135 0.109 RESID 38 (Q): CA 58.522 58.522 58.364 0.158 RESID 38 (Q): CB 30.195 30.195 28.717 1.478 RESID 38 (Q): H 8.023 8.023 7.745 0.278 RESID 39 (K): N 117.850 117.850 119.747 -1.897 RESID 39 (K): HA 4.156 4.156 3.900 0.256 RESID 39 (K): CA 58.883 58.883 59.035 -0.152 RESID 39 (K): CB 32.919 32.919 32.029 0.890 RESID 39 (K): H 8.480 8.480 8.220 0.260 RESID 40 (L): N 114.726 114.726 115.657 -0.931 RESID 40 (L): HA 4.183 4.183 4.368 -0.185 RESID 40 (L): CA 54.230 54.230 54.624 -0.394 RESID 40 (L): CB 41.789 41.789 42.660 -0.870 RESID 40 (L): H 8.427 8.427 7.858 0.569 RESID 41 (H): N 115.299 115.299 114.457 0.842 RESID 41 (H): HA 2.445 2.445 3.266 -0.821 RESID 41 (H): CA 53.723 53.723 56.338 -2.615 RESID 41 (H): CB 25.218 25.218 25.811 -0.593 RESID 41 (H): H 7.466 7.466 7.389 0.077 RESID 42 (C): N 116.999 116.999 110.894 6.105 RESID 42 (C): HA 5.064 5.064 5.219 -0.155 RESID 42 (C): CA 53.833 53.833 56.437 -2.604 RESID 42 (C): CB 47.778 47.778 31.345 16.433 RESID 42 (C): H 8.205 8.205 7.963 0.242 RESID 43 (C): N 117.175 117.175 120.152 -2.977 RESID 43 (C): HA 5.142 5.142 5.281 -0.139 RESID 43 (C): CA 54.441 54.441 58.289 -3.848 RESID 43 (C): CB 42.928 42.928 30.339 12.589 RESID 43 (C): H 9.131 9.131 8.270 0.861 RESID 44 (G): N 113.879 113.879 112.241 1.638 RESID 44 (G): CA 43.550 43.550 45.865 -2.315 RESID 44 (G): H 8.913 8.913 8.794 0.119 RESID 45 (A): N 122.305 122.305 122.758 -0.453 RESID 45 (A): HA 4.524 4.524 4.258 0.266 RESID 45 (A): CA 53.824 53.824 54.826 -1.002 RESID 45 (A): CB 18.722 18.722 20.106 -1.384 RESID 45 (A): H 9.057 9.057 8.151 0.906 RESID 46 (D): N 119.678 119.678 114.964 4.714 RESID 46 (D): HA 4.613 4.613 4.924 -0.311 RESID 46 (D): CA 57.097 57.097 54.229 2.868 RESID 46 (D): CB 42.478 42.478 43.670 -1.192 RESID 46 (D): H 9.741 9.741 7.976 1.765 RESID 47 (S): N 112.389 112.389 111.735 0.654 RESID 47 (S): HA 4.654 4.654 4.945 -0.291 RESID 47 (S): CA 57.626 57.626 56.394 1.232 RESID 47 (S): CB 64.037 64.037 63.488 0.549 RESID 47 (S): H 7.798 7.798 7.577 0.221 RESID 48 (P): HA 4.145 4.145 4.452 -0.307 RESID 48 (P): CA 65.130 65.130 64.403 0.727 RESID 48 (P): CB 32.347 32.347 32.111 0.236 RESID 49 (K): N 115.074 115.074 117.437 -2.363 RESID 49 (K): HA 4.217 4.217 4.082 0.135 RESID 49 (K): CA 57.299 57.299 58.347 -1.048 RESID 49 (K): CB 30.913 30.913 31.221 -0.308 RESID 49 (K): H 8.151 8.151 8.148 0.003 RESID 50 (D): N 122.818 122.818 118.544 4.274 RESID 50 (D): HA 4.312 4.312 4.283 0.029 RESID 50 (D): CA 57.249 57.249 56.470 0.779 RESID 50 (D): CB 41.481 41.481 40.426 1.055 RESID 50 (D): H 8.149 8.149 7.615 0.534 RESID 51 (Y): N 114.312 114.312 116.303 -1.991 RESID 51 (Y): HA 4.376 4.376 4.309 0.067 RESID 51 (Y): CA 58.836 58.836 59.326 -0.490 RESID 51 (Y): CB 38.904 38.904 39.295 -0.391 RESID 51 (Y): H 7.260 7.260 7.554 -0.294 RESID 52 (G): N 109.793 109.793 107.250 2.543 RESID 52 (G): CA 45.839 45.839 45.487 0.352 RESID 52 (G): H 7.967 7.967 7.517 0.450 RESID 53 (E): N 123.571 123.571 122.820 0.751 RESID 53 (E): HA 4.202 4.202 4.555 -0.353 RESID 53 (E): CA 57.105 57.105 56.217 0.888 RESID 53 (E): CB 30.020 30.020 30.017 0.003 RESID 53 (E): H 8.788 8.788 8.585 0.203 RESID 54 (N): N 115.160 115.160 118.983 -3.823 RESID 54 (N): HA 5.222 5.222 4.949 0.273 RESID 54 (N): CA 50.964 50.964 52.216 -1.252 RESID 54 (N): CB 40.400 40.400 39.395 1.005 RESID 54 (N): H 7.853 7.853 8.413 -0.560 RESID 55 (P): HA 4.045 4.045 4.283 -0.238 RESID 55 (P): CA 61.288 61.288 61.542 -0.254 RESID 55 (P): CB 30.671 30.671 31.321 -0.650 RESID 56 (P): HA 4.533 4.533 4.305 0.228 RESID 56 (P): CA 61.694 61.694 62.014 -0.320 RESID 56 (P): CB 33.457 33.457 32.257 1.200 RESID 57 (T): N 116.449 116.449 115.224 1.225 RESID 57 (T): HA 3.832 3.832 3.923 -0.091 RESID 57 (T): CA 65.318 65.318 64.976 0.342 RESID 57 (T): CB 68.433 68.433 68.420 0.013 RESID 57 (T): H 8.894 8.894 8.721 0.173 RESID 58 (S): N 113.767 113.767 116.580 -2.813 RESID 58 (S): HA 4.409 4.409 4.409 0.000 RESID 58 (S): CA 59.123 59.123 61.142 -2.019 RESID 58 (S): CB 62.669 62.669 62.224 0.445 RESID 58 (S): H 7.839 7.839 8.498 -0.659 RESID 59 (C): N 117.062 117.062 121.406 -4.344 RESID 59 (C): HA 4.782 4.782 4.404 0.378 RESID 59 (C): CA 60.912 60.912 59.821 1.091 RESID 59 (C): CB 45.817 45.817 26.187 19.630 RESID 59 (C): H 7.397 7.397 7.901 -0.504 RESID 60 (S): N 112.368 112.368 112.976 -0.608 RESID 60 (S): HA 4.258 4.258 4.629 -0.371 RESID 60 (S): CA 56.925 56.925 56.329 0.596 RESID 60 (S): CB 67.049 67.049 66.165 0.884 RESID 60 (S): H 7.486 7.486 7.323 0.163 RESID 61 (K): N 120.402 120.402 121.121 -0.719 RESID 61 (K): HA 4.391 4.391 4.522 -0.131 RESID 61 (K): CA 56.317 56.317 56.777 -0.460 RESID 61 (K): CB 35.944 35.944 34.624 1.320 RESID 61 (K): H 7.918 7.918 8.377 -0.459 RESID 62 (D): N 128.253 128.253 125.335 2.918 RESID 62 (D): HA 4.280 4.280 4.327 -0.047 RESID 62 (D): CA 55.699 55.699 55.247 0.452 RESID 62 (D): CB 39.522 39.522 39.407 0.115 RESID 62 (D): H 9.517 9.517 8.975 0.542 RESID 63 (G): N 103.421 103.421 104.227 -0.806 RESID 63 (G): CA 45.202 45.202 45.225 -0.023 RESID 63 (G): H 8.597 8.597 8.402 0.195 RESID 64 (V): N 122.304 122.304 118.834 3.470 RESID 64 (V): HA 4.059 4.059 4.298 -0.239 RESID 64 (V): CA 61.642 61.642 60.299 1.343 RESID 64 (V): CB 33.283 33.283 35.540 -2.257 RESID 64 (V): H 7.630 7.630 7.202 0.428 RESID 65 (Q): N 126.376 126.376 123.395 2.981 RESID 65 (Q): HA 4.123 4.123 4.277 -0.154 RESID 65 (Q): CA 54.984 54.984 54.387 0.597 RESID 65 (Q): CB 30.137 30.137 31.230 -1.093 RESID 65 (Q): H 8.366 8.366 8.352 0.014 RESID 66 (F): N 126.770 126.770 125.240 1.530 RESID 66 (F): HA 4.925 4.925 4.560 0.365 RESID 66 (F): CA 55.442 55.442 57.105 -1.663 RESID 66 (F): CB 37.592 37.592 38.311 -0.719 RESID 66 (F): H 8.606 8.606 8.140 0.466 RESID 67 (T): N 110.796 110.796 114.565 -3.769 RESID 67 (T): HA 4.378 4.378 4.407 -0.029 RESID 67 (T): CA 62.290 62.290 61.804 0.486 RESID 67 (T): CB 69.730 69.730 69.210 0.520 RESID 67 (T): H 8.105 8.105 8.518 -0.413 RESID 68 (E): N 122.415 122.415 121.059 1.356 RESID 68 (E): HA 4.636 4.636 4.682 -0.046 RESID 68 (E): CA 55.269 55.269 54.941 0.328 RESID 68 (E): CB 32.089 32.089 33.214 -1.125 RESID 68 (E): H 8.171 8.171 7.971 0.200 RESID 69 (G): N 109.155 109.155 107.563 1.592 RESID 69 (G): CA 44.361 44.361 44.684 -0.323 RESID 69 (G): H 8.870 8.870 8.575 0.295 RESID 70 (C): N 116.376 116.376 118.274 -1.898 RESID 70 (C): HA 4.445 4.445 4.711 -0.266 RESID 70 (C): CA 56.449 56.449 59.745 -3.296 RESID 70 (C): CB 41.791 41.791 28.843 12.948 RESID 70 (C): H 8.335 8.335 8.194 0.141 RESID 71 (I): N 121.812 121.812 121.109 0.703 RESID 71 (I): HA 3.519 3.519 3.564 -0.045 RESID 71 (I): CA 66.807 66.807 66.066 0.741 RESID 71 (I): CB 36.826 36.826 37.632 -0.806 RESID 71 (I): H 9.129 9.129 8.572 0.557 RESID 72 (K): N 121.424 121.424 118.252 3.172 RESID 72 (K): HA 4.015 4.015 4.162 -0.147 RESID 72 (K): CA 59.203 59.203 58.801 0.402 RESID 72 (K): CB 32.083 32.083 31.994 0.089 RESID 72 (K): H 8.179 8.179 8.394 -0.215 RESID 73 (K): N 115.131 115.131 120.319 -5.188 RESID 73 (K): HA 4.183 4.183 4.099 0.084 RESID 73 (K): CA 57.742 57.742 59.117 -1.375 RESID 73 (K): CB 32.182 32.182 32.216 -0.034 RESID 73 (K): H 7.287 7.287 7.647 -0.360 RESID 74 (V): N 117.637 117.637 115.453 2.184 RESID 74 (V): HA 3.632 3.632 3.648 -0.016 RESID 74 (V): CA 65.939 65.939 66.096 -0.157 RESID 74 (V): CB 31.432 31.432 31.131 0.300 RESID 74 (V): H 8.398 8.398 8.600 -0.202 RESID 75 (S): N 117.090 117.090 115.052 2.038 RESID 75 (S): HA 4.144 4.144 4.129 0.015 RESID 75 (S): CA 61.816 61.816 61.139 0.677 RESID 75 (S): CB 62.840 62.840 62.745 0.095 RESID 75 (S): H 8.249 8.249 7.872 0.377 RESID 76 (D): N 121.102 121.102 122.478 -1.376 RESID 76 (D): HA 4.476 4.476 4.369 0.107 RESID 76 (D): CA 56.417 56.417 57.534 -1.117 RESID 76 (D): CB 40.436 40.436 40.825 -0.389 RESID 76 (D): H 8.240 8.240 7.651 0.589 RESID 77 (L): N 119.967 119.967 116.298 3.669 RESID 77 (L): HA 4.211 4.211 4.209 0.002 RESID 77 (L): CA 56.660 56.660 57.411 -0.751 RESID 77 (L): CB 42.216 42.216 41.680 0.536 RESID 77 (L): H 7.728 7.728 7.506 0.222 RESID 78 (S): N 113.729 113.729 113.740 -0.011 RESID 78 (S): HA 4.379 4.379 4.220 0.159 RESID 78 (S): CA 59.286 59.286 60.576 -1.290 RESID 78 (S): CB 63.761 63.761 63.503 0.258 RESID 78 (S): H 7.873 7.873 7.683 0.190 RESID 79 (K): N 121.616 121.616 118.974 2.642 RESID 79 (K): HA 4.288 4.288 4.138 0.150 RESID 79 (K): CA 56.416 56.416 57.079 -0.663 RESID 79 (K): CB 32.842 32.842 32.977 -0.136 RESID 79 (K): H 7.741 7.741 7.690 0.051 RESID 80 (A): N 124.562 124.562 121.873 2.689 RESID 80 (A): HA 4.274 4.274 4.095 0.179 RESID 80 (A): CA 52.613 52.613 53.127 -0.514 RESID 80 (A): CB 19.270 19.270 19.347 -0.077 RESID 80 (A): H 8.044 8.044 7.212 0.832 N HA C CA CB H RESID 3 (N): -0.491 -0.182 ----- -0.267 -0.214 -0.003 RESID 4 (E): 0.803 -0.183 ----- 0.376 0.466 -0.324 RESID 5 (K): 1.214 0.154 ----- -0.659 0.199 0.110 RESID 6 (P): ----- -0.134 ----- 0.729 -0.418 ----- RESID 7 (K): 0.990 -0.303 ----- 0.999 -0.469 0.246 RESID 8 (V): -2.992 -0.282 ----- 2.324 -2.498 -0.424 RESID 9 (K): 0.983 -0.078 ----- -1.156 0.753 -0.345 RESID 10 (K): 3.996 -0.181 ----- 1.571 2.317 -0.229 RESID 11 (H): 1.920 0.210 ----- -1.789 0.748 0.265 RESID 12 (I): 1.623 0.405 ----- -0.917 1.389 0.893 RESID 13 (T): 2.193 -0.047 ----- -1.975 0.425 0.225 RESID 14 (S): -1.196 -0.032 ----- -1.010 0.160 0.140 RESID 15 (A): -0.148 -0.013 ----- 0.067 0.372 0.586 RESID 16 (L): -3.572 -0.113 ----- -0.391 -0.535 0.058 RESID 17 (K): 0.256 -0.098 ----- -0.964 -0.137 0.123 RESID 18 (K): -2.096 -0.003 ----- 0.070 -0.039 0.050 RESID 19 (L): -3.487 0.162 ----- -0.557 0.137 -0.383 RESID 20 (V): 1.876 0.138 ----- 1.272 -0.432 -0.126 RESID 21 (D): 0.088 0.025 ----- 0.280 0.177 0.132 RESID 22 (K): -1.473 0.080 ----- 1.026 2.037 -0.162 RESID 23 (Y): 0.298 -0.420 ----- 0.981 1.342 0.472 RESID 24 (R): -5.086 -0.240 ----- 1.003 0.333 -0.040 RESID 25 (N): -3.763 0.264 ----- -1.122 0.370 0.050 RESID 26 (D): -0.014 0.076 ----- 0.942 0.650 -0.431 RESID 27 (E): 0.183 -0.152 ----- -0.079 0.609 0.154 RESID 28 (H): 0.022 0.079 ----- 0.525 -2.259 0.542 RESID 29 (V): 1.420 -0.358 ----- 1.447 0.419 0.257 RESID 30 (R): -1.019 0.339 ----- 0.481 0.743 0.575 RESID 31 (K): -2.415 0.057 ----- 0.186 0.654 0.053 RESID 32 (V): -2.378 -0.252 ----- 0.224 0.203 0.258 RESID 33 (F): 1.176 0.051 ----- 0.435 0.081 0.497 RESID 34 (D): -1.632 0.103 ----- 0.834 -1.054 0.864 RESID 35 (E): -0.937 0.111 ----- 0.858 0.271 -0.295 RESID 36 (I): -2.152 -0.125 ----- 1.723 0.887 0.492 RESID 37 (Q): -1.334 0.509 ----- 0.874 -0.302 0.294 RESID 38 (Q): -4.470 0.109 ----- 0.158 1.478 0.278 RESID 39 (K): -1.897 0.256 ----- -0.152 0.890 0.260 RESID 40 (L): -0.931 -0.185 ----- -0.394 -0.870 0.569 RESID 41 (H): 0.842 -0.821 ----- -2.615 -0.593 0.077 RESID 42 (C): 6.105 -0.155 ----- -2.604 16.433 0.242 RESID 43 (C): -2.977 -0.139 ----- -3.848 12.589 0.861 RESID 44 (G): 1.638 ----- ----- -2.315 ----- 0.119 RESID 45 (A): -0.453 0.266 ----- -1.002 -1.384 0.906 RESID 46 (D): 4.714 -0.311 ----- 2.868 -1.192 1.765 RESID 47 (S): 0.654 -0.291 ----- 1.232 0.549 0.221 RESID 48 (P): ----- -0.307 ----- 0.727 0.236 ----- RESID 49 (K): -2.363 0.135 ----- -1.048 -0.308 0.003 RESID 50 (D): 4.274 0.029 ----- 0.779 1.055 0.534 RESID 51 (Y): -1.991 0.067 ----- -0.490 -0.391 -0.294 RESID 52 (G): 2.543 ----- ----- 0.352 ----- 0.450 RESID 53 (E): 0.751 -0.353 ----- 0.888 0.003 0.203 RESID 54 (N): -3.823 0.273 ----- -1.252 1.005 -0.560 RESID 55 (P): ----- -0.238 ----- -0.254 -0.650 ----- RESID 56 (P): ----- 0.228 ----- -0.320 1.200 ----- RESID 57 (T): 1.225 -0.091 ----- 0.342 0.013 0.173 RESID 58 (S): -2.813 0.000 ----- -2.019 0.445 -0.659 RESID 59 (C): -4.344 0.378 ----- 1.091 19.630 -0.504 RESID 60 (S): -0.608 -0.371 ----- 0.596 0.884 0.163 RESID 61 (K): -0.719 -0.131 ----- -0.460 1.320 -0.459 RESID 62 (D): 2.918 -0.047 ----- 0.452 0.115 0.542 RESID 63 (G): -0.806 ----- ----- -0.023 ----- 0.195 RESID 64 (V): 3.470 -0.239 ----- 1.343 -2.257 0.428 RESID 65 (Q): 2.981 -0.154 ----- 0.597 -1.093 0.014 RESID 66 (F): 1.530 0.365 ----- -1.663 -0.719 0.466 RESID 67 (T): -3.769 -0.029 ----- 0.486 0.520 -0.413 RESID 68 (E): 1.356 -0.046 ----- 0.328 -1.125 0.200 RESID 69 (G): 1.592 ----- ----- -0.323 ----- 0.295 RESID 70 (C): -1.898 -0.266 ----- -3.296 12.948 0.141 RESID 71 (I): 0.703 -0.045 ----- 0.741 -0.806 0.557 RESID 72 (K): 3.172 -0.147 ----- 0.402 0.089 -0.215 RESID 73 (K): -5.188 0.084 ----- -1.375 -0.034 -0.360 RESID 74 (V): 2.184 -0.016 ----- -0.157 0.300 -0.202 RESID 75 (S): 2.038 0.015 ----- 0.677 0.095 0.377 RESID 76 (D): -1.376 0.107 ----- -1.117 -0.389 0.589 RESID 77 (L): 3.669 0.002 ----- -0.751 0.536 0.222 RESID 78 (S): -0.011 0.159 ----- -1.290 0.258 0.190 RESID 79 (K): 2.642 0.150 ----- -0.663 -0.136 0.051 RESID 80 (A): 2.689 0.179 ----- -0.514 -0.077 0.832 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 75 Average Difference: 0.048 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 83 Average Difference: 0.025 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 79 Average Difference: 0.093 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 3.724 ppm Count: 75 Average Difference: -0.886 +/- 3.641 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 75 Average Difference: -0.181 +/- 0.414 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.346 -1.692 RESID 2 (S): HA 4.496 4.496 4.565 -0.069 RESID 2 (S): CA 58.438 58.438 58.215 0.223 RESID 2 (S): CB 63.859 63.859 63.943 -0.084 RESID 2 (S): H 8.716 8.716 8.277 0.439 RESID 3 (N): N 120.885 120.885 120.960 -0.075 RESID 3 (N): HA 4.728 4.728 4.882 -0.154 RESID 3 (N): CA 53.319 53.319 52.761 0.558 RESID 3 (N): CB 38.647 38.647 39.528 -0.881 RESID 3 (N): H 8.703 8.703 8.475 0.228 RESID 4 (E): N 120.920 120.920 119.784 1.136 RESID 4 (E): HA 4.272 4.272 4.536 -0.264 RESID 4 (E): CA 56.434 56.434 55.669 0.765 RESID 4 (E): CB 30.469 30.469 29.237 1.232 RESID 4 (E): H 8.261 8.261 8.400 -0.139 RESID 5 (K): N 124.113 124.113 122.798 1.315 RESID 5 (K): HA 4.548 4.548 4.384 0.164 RESID 5 (K): CA 54.630 54.630 55.402 -0.772 RESID 5 (K): CB 32.094 32.094 31.642 0.452 RESID 5 (K): H 8.452 8.452 8.192 0.260 RESID 6 (P): HA 4.382 4.382 4.479 -0.097 RESID 6 (P): CA 63.366 63.366 62.513 0.853 RESID 6 (P): CB 32.133 32.133 32.393 -0.260 RESID 7 (K): N 121.721 121.721 120.766 0.955 RESID 7 (K): HA 4.282 4.282 4.329 -0.047 RESID 7 (K): CA 56.580 56.580 55.844 0.736 RESID 7 (K): CB 32.989 32.989 32.360 0.629 RESID 7 (K): H 8.449 8.449 8.321 0.128 RESID 8 (V): N 121.294 121.294 124.815 -3.521 RESID 8 (V): HA 4.030 4.030 4.309 -0.279 RESID 8 (V): CA 62.751 62.751 60.078 2.673 RESID 8 (V): CB 32.778 32.778 35.160 -2.382 RESID 8 (V): H 8.062 8.062 8.525 -0.463 RESID 9 (K): N 125.108 125.108 127.215 -2.107 RESID 9 (K): HA 4.201 4.201 4.002 0.199 RESID 9 (K): CA 57.275 57.275 59.093 -1.818 RESID 9 (K): CB 32.882 32.882 31.862 1.020 RESID 9 (K): H 8.429 8.429 8.894 -0.465 RESID 10 (K): N 122.428 122.428 120.258 2.170 RESID 10 (K): HA 4.200 4.200 4.060 0.140 RESID 10 (K): CA 57.424 57.424 59.139 -1.715 RESID 10 (K): CB 32.908 32.908 31.745 1.163 RESID 10 (K): H 8.322 8.322 8.394 -0.072 RESID 11 (H): N 119.909 119.909 120.008 -0.099 RESID 11 (H): HA 4.611 4.611 4.329 0.282 RESID 11 (H): CA 56.994 56.994 58.914 -1.920 RESID 11 (H): CB 29.609 29.609 30.140 -0.531 RESID 11 (H): H 8.402 8.402 8.097 0.305 RESID 12 (I): N 121.819 121.819 119.668 2.151 RESID 12 (I): HA 3.859 3.859 3.726 0.133 RESID 12 (I): CA 63.365 63.365 64.934 -1.569 RESID 12 (I): CB 38.355 38.355 36.358 1.997 RESID 12 (I): H 8.152 8.152 8.133 0.020 RESID 13 (T): N 116.420 116.420 116.446 -0.026 RESID 13 (T): HA 3.933 3.933 3.984 -0.051 RESID 13 (T): CA 64.847 64.847 66.902 -2.055 RESID 13 (T): CB 68.899 68.899 67.998 0.902 RESID 13 (T): H 8.095 8.095 8.107 -0.012 RESID 14 (S): N 116.367 116.367 117.810 -1.443 RESID 14 (S): HA 4.230 4.230 4.068 0.162 RESID 14 (S): CA 60.111 60.111 61.737 -1.626 RESID 14 (S): CB 63.317 63.317 62.527 0.790 RESID 14 (S): H 8.111 8.111 7.744 0.367 RESID 15 (A): N 124.756 124.756 124.566 0.190 RESID 15 (A): HA 4.130 4.130 3.845 0.285 RESID 15 (A): CA 54.838 54.838 54.727 0.111 RESID 15 (A): CB 18.765 18.765 18.186 0.580 RESID 15 (A): H 8.248 8.248 7.929 0.319 RESID 16 (L): N 116.067 116.067 119.265 -3.198 RESID 16 (L): HA 4.039 4.039 4.083 -0.044 RESID 16 (L): CA 57.875 57.875 58.482 -0.607 RESID 16 (L): CB 41.392 41.392 41.800 -0.408 RESID 16 (L): H 8.188 8.188 8.407 -0.219 RESID 17 (K): N 119.021 119.021 119.064 -0.043 RESID 17 (K): HA 3.829 3.829 3.921 -0.092 RESID 17 (K): CA 58.926 58.926 59.721 -0.795 RESID 17 (K): CB 31.963 31.963 32.157 -0.194 RESID 17 (K): H 7.870 7.870 8.330 -0.460 RESID 18 (K): N 117.677 117.677 119.111 -1.434 RESID 18 (K): HA 4.111 4.111 4.086 0.025 RESID 18 (K): CA 58.704 58.704 59.050 -0.346 RESID 18 (K): CB 32.220 32.220 32.398 -0.178 RESID 18 (K): H 7.598 7.598 7.852 -0.254 RESID 19 (L): N 117.430 117.430 121.186 -3.756 RESID 19 (L): HA 4.075 4.075 3.820 0.255 RESID 19 (L): CA 57.521 57.521 57.797 -0.276 RESID 19 (L): CB 41.955 41.955 41.814 0.141 RESID 19 (L): H 7.594 7.594 7.878 -0.284 RESID 20 (V): N 118.252 118.252 114.881 3.371 RESID 20 (V): HA 3.363 3.363 3.328 0.035 RESID 20 (V): CA 66.046 66.046 64.075 1.971 RESID 20 (V): CB 31.156 31.156 31.431 -0.275 RESID 20 (V): H 7.662 7.662 7.387 0.275 RESID 21 (D): N 119.557 119.557 120.668 -1.111 RESID 21 (D): HA 4.470 4.470 4.387 0.083 RESID 21 (D): CA 56.646 56.646 56.676 -0.030 RESID 21 (D): CB 40.915 40.915 41.022 -0.107 RESID 21 (D): H 7.645 7.645 7.469 0.176 RESID 22 (K): N 117.493 117.493 118.987 -1.494 RESID 22 (K): HA 4.555 4.555 4.444 0.111 RESID 22 (K): CA 56.271 56.271 55.468 0.803 RESID 22 (K): CB 33.805 33.805 31.720 2.085 RESID 22 (K): H 7.782 7.782 8.193 -0.411 RESID 23 (Y): N 121.877 121.877 121.533 0.344 RESID 23 (Y): HA 3.699 3.699 4.130 -0.431 RESID 23 (Y): CA 63.376 63.376 61.976 1.400 RESID 23 (Y): CB 40.332 40.332 38.909 1.423 RESID 23 (Y): H 7.738 7.738 7.249 0.489 RESID 24 (R): N 111.739 111.739 117.240 -5.501 RESID 24 (R): HA 4.142 4.142 4.436 -0.294 RESID 24 (R): CA 57.874 57.874 57.041 0.833 RESID 24 (R): CB 29.799 29.799 29.871 -0.072 RESID 24 (R): H 8.577 8.577 8.586 -0.009 RESID 25 (N): N 113.359 113.359 117.310 -3.951 RESID 25 (N): HA 5.020 5.020 4.790 0.230 RESID 25 (N): CA 53.315 53.315 54.653 -1.338 RESID 25 (N): CB 40.874 40.874 40.694 0.180 RESID 25 (N): H 7.711 7.711 7.653 0.058 RESID 26 (D): N 120.181 120.181 120.322 -0.141 RESID 26 (D): HA 4.931 4.931 4.856 0.075 RESID 26 (D): CA 53.596 53.596 53.001 0.595 RESID 26 (D): CB 43.635 43.635 42.657 0.978 RESID 26 (D): H 7.424 7.424 8.047 -0.623 RESID 27 (E): N 126.678 126.678 126.770 -0.092 RESID 27 (E): HA 3.802 3.802 3.900 -0.098 RESID 27 (E): CA 59.190 59.190 59.583 -0.393 RESID 27 (E): CB 29.759 29.759 28.989 0.770 RESID 27 (E): H 9.073 9.073 8.891 0.182 RESID 28 (H): N 118.927 118.927 117.308 1.619 RESID 28 (H): HA 4.411 4.411 4.307 0.104 RESID 28 (H): CA 58.777 58.777 58.134 0.643 RESID 28 (H): CB 27.817 27.817 29.680 -1.863 RESID 28 (H): H 8.585 8.585 8.380 0.205 RESID 29 (V): N 120.860 120.860 118.685 2.175 RESID 29 (V): HA 3.440 3.440 3.758 -0.318 RESID 29 (V): CA 66.677 66.677 64.972 1.705 RESID 29 (V): CB 31.504 31.504 30.991 0.513 RESID 29 (V): H 7.811 7.811 7.581 0.230 RESID 30 (R): N 119.042 119.042 119.970 -0.928 RESID 30 (R): HA 3.876 3.876 3.200 0.676 RESID 30 (R): CA 60.274 60.274 59.704 0.570 RESID 30 (R): CB 30.055 30.055 29.341 0.714 RESID 30 (R): H 7.919 7.919 7.350 0.569 RESID 31 (K): N 116.630 116.630 118.605 -1.975 RESID 31 (K): HA 4.126 4.126 4.097 0.029 RESID 31 (K): CA 59.585 59.585 59.387 0.198 RESID 31 (K): CB 32.463 32.463 31.799 0.664 RESID 31 (K): H 7.583 7.583 7.495 0.088 RESID 32 (V): N 118.507 118.507 120.479 -1.972 RESID 32 (V): HA 3.785 3.785 3.870 -0.085 RESID 32 (V): CA 66.099 66.099 66.569 -0.470 RESID 32 (V): CB 32.270 32.270 31.660 0.610 RESID 32 (V): H 7.576 7.576 7.345 0.231 RESID 33 (F): N 120.874 120.874 119.578 1.296 RESID 33 (F): HA 4.276 4.276 4.270 0.006 RESID 33 (F): CA 61.515 61.515 60.914 0.601 RESID 33 (F): CB 39.353 39.353 39.111 0.242 RESID 33 (F): H 9.246 9.246 9.020 0.226 RESID 34 (D): N 119.331 119.331 121.096 -1.765 RESID 34 (D): HA 4.528 4.528 4.441 0.087 RESID 34 (D): CA 58.608 58.608 57.771 0.837 RESID 34 (D): CB 39.921 39.921 40.959 -1.038 RESID 34 (D): H 9.507 9.507 8.584 0.923 RESID 35 (E): N 118.378 118.378 119.416 -1.038 RESID 35 (E): HA 4.201 4.201 4.107 0.094 RESID 35 (E): CA 59.722 59.722 59.017 0.705 RESID 35 (E): CB 29.559 29.559 29.359 0.200 RESID 35 (E): H 7.334 7.334 7.665 -0.331 RESID 36 (I): N 119.241 119.241 121.452 -2.211 RESID 36 (I): HA 3.443 3.443 3.605 -0.162 RESID 36 (I): CA 66.761 66.761 64.862 1.899 RESID 36 (I): CB 38.452 38.452 37.678 0.774 RESID 36 (I): H 8.054 8.054 7.590 0.464 RESID 37 (Q): N 117.541 117.541 118.756 -1.215 RESID 37 (Q): HA 4.405 4.405 3.885 0.520 RESID 37 (Q): CA 60.016 60.016 58.897 1.119 RESID 37 (Q): CB 28.383 28.383 28.691 -0.308 RESID 37 (Q): H 8.517 8.517 8.209 0.308 RESID 38 (Q): N 113.900 113.900 117.841 -3.941 RESID 38 (Q): HA 4.244 4.244 4.066 0.178 RESID 38 (Q): CA 58.522 58.522 58.229 0.293 RESID 38 (Q): CB 30.195 30.195 28.756 1.439 RESID 38 (Q): H 8.023 8.023 7.735 0.288 RESID 39 (K): N 117.850 117.850 119.482 -1.632 RESID 39 (K): HA 4.156 4.156 3.949 0.207 RESID 39 (K): CA 58.883 58.883 58.978 -0.095 RESID 39 (K): CB 32.919 32.919 31.998 0.921 RESID 39 (K): H 8.480 8.480 8.183 0.297 RESID 40 (L): N 114.726 114.726 115.816 -1.090 RESID 40 (L): HA 4.183 4.183 4.350 -0.167 RESID 40 (L): CA 54.230 54.230 54.663 -0.433 RESID 40 (L): CB 41.789 41.789 42.604 -0.815 RESID 40 (L): H 8.427 8.427 7.711 0.716 RESID 41 (H): N 115.299 115.299 113.662 1.637 RESID 41 (H): HA 2.445 2.445 3.256 -0.811 RESID 41 (H): CA 53.723 53.723 56.599 -2.876 RESID 41 (H): CB 25.218 25.218 26.052 -0.834 RESID 41 (H): H 7.466 7.466 7.503 -0.037 RESID 42 (C): N 116.999 116.999 111.760 5.239 RESID 42 (C): HA 5.064 5.064 4.740 0.324 RESID 42 (C): CA 53.833 53.833 55.873 -2.040 RESID 42 (C): CB 47.778 47.778 31.010 16.768 RESID 42 (C): H 8.205 8.205 7.451 0.754 RESID 43 (C): N 117.175 117.175 122.346 -5.171 RESID 43 (C): HA 5.142 5.142 5.006 0.136 RESID 43 (C): CA 54.441 54.441 58.192 -3.751 RESID 43 (C): CB 42.928 42.928 29.646 13.282 RESID 43 (C): H 9.131 9.131 8.460 0.671 RESID 44 (G): N 113.879 113.879 114.689 -0.810 RESID 44 (G): CA 43.550 43.550 45.444 -1.894 RESID 44 (G): H 8.913 8.913 8.535 0.378 RESID 45 (A): N 122.305 122.305 121.902 0.403 RESID 45 (A): HA 4.524 4.524 4.256 0.268 RESID 45 (A): CA 53.824 53.824 55.445 -1.621 RESID 45 (A): CB 18.722 18.722 19.583 -0.861 RESID 45 (A): H 9.057 9.057 8.740 0.317 RESID 46 (D): N 119.678 119.678 113.678 6.000 RESID 46 (D): HA 4.613 4.613 4.727 -0.114 RESID 46 (D): CA 57.097 57.097 54.288 2.809 RESID 46 (D): CB 42.478 42.478 42.525 -0.047 RESID 46 (D): H 9.741 9.741 8.672 1.069 RESID 47 (S): N 112.389 112.389 110.158 2.231 RESID 47 (S): HA 4.654 4.654 4.775 -0.121 RESID 47 (S): CA 57.626 57.626 56.258 1.368 RESID 47 (S): CB 64.037 64.037 63.840 0.197 RESID 47 (S): H 7.798 7.798 7.231 0.567 RESID 48 (P): HA 4.145 4.145 4.503 -0.358 RESID 48 (P): CA 65.130 65.130 64.125 1.005 RESID 48 (P): CB 32.347 32.347 32.087 0.259 RESID 49 (K): N 115.074 115.074 117.753 -2.679 RESID 49 (K): HA 4.217 4.217 4.128 0.089 RESID 49 (K): CA 57.299 57.299 58.108 -0.809 RESID 49 (K): CB 30.913 30.913 31.329 -0.416 RESID 49 (K): H 8.151 8.151 8.171 -0.020 RESID 50 (D): N 122.818 122.818 119.280 3.538 RESID 50 (D): HA 4.312 4.312 4.314 -0.002 RESID 50 (D): CA 57.249 57.249 56.767 0.482 RESID 50 (D): CB 41.481 41.481 40.465 1.016 RESID 50 (D): H 8.149 8.149 7.700 0.449 RESID 51 (Y): N 114.312 114.312 116.395 -2.083 RESID 51 (Y): HA 4.376 4.376 4.323 0.053 RESID 51 (Y): CA 58.836 58.836 59.596 -0.760 RESID 51 (Y): CB 38.904 38.904 39.464 -0.560 RESID 51 (Y): H 7.260 7.260 7.480 -0.220 RESID 52 (G): N 109.793 109.793 107.200 2.593 RESID 52 (G): CA 45.839 45.839 45.476 0.363 RESID 52 (G): H 7.967 7.967 7.564 0.403 RESID 53 (E): N 123.571 123.571 123.452 0.119 RESID 53 (E): HA 4.202 4.202 4.506 -0.304 RESID 53 (E): CA 57.105 57.105 56.096 1.009 RESID 53 (E): CB 30.020 30.020 29.744 0.277 RESID 53 (E): H 8.788 8.788 8.747 0.041 RESID 54 (N): N 115.160 115.160 116.651 -1.491 RESID 54 (N): HA 5.222 5.222 4.910 0.312 RESID 54 (N): CA 50.964 50.964 51.150 -0.186 RESID 54 (N): CB 40.400 40.400 37.422 2.978 RESID 54 (N): H 7.853 7.853 8.049 -0.196 RESID 55 (P): HA 4.045 4.045 4.085 -0.040 RESID 55 (P): CA 61.288 61.288 61.550 -0.262 RESID 55 (P): CB 30.671 30.671 31.009 -0.338 RESID 56 (P): HA 4.533 4.533 4.323 0.210 RESID 56 (P): CA 61.694 61.694 61.970 -0.276 RESID 56 (P): CB 33.457 33.457 32.336 1.121 RESID 57 (T): N 116.449 116.449 115.082 1.367 RESID 57 (T): HA 3.832 3.832 3.909 -0.077 RESID 57 (T): CA 65.318 65.318 65.333 -0.015 RESID 57 (T): CB 68.433 68.433 68.543 -0.110 RESID 57 (T): H 8.894 8.894 8.728 0.166 RESID 58 (S): N 113.767 113.767 116.617 -2.850 RESID 58 (S): HA 4.409 4.409 4.506 -0.097 RESID 58 (S): CA 59.123 59.123 60.765 -1.642 RESID 58 (S): CB 62.669 62.669 62.203 0.466 RESID 58 (S): H 7.839 7.839 8.271 -0.432 RESID 59 (C): N 117.062 117.062 120.408 -3.346 RESID 59 (C): HA 4.782 4.782 4.633 0.149 RESID 59 (C): CA 60.912 60.912 60.185 0.727 RESID 59 (C): CB 45.817 45.817 26.026 19.791 RESID 59 (C): H 7.397 7.397 7.732 -0.335 RESID 60 (S): N 112.368 112.368 111.784 0.584 RESID 60 (S): HA 4.258 4.258 4.589 -0.331 RESID 60 (S): CA 56.925 56.925 56.620 0.305 RESID 60 (S): CB 67.049 67.049 66.243 0.807 RESID 60 (S): H 7.486 7.486 7.279 0.207 RESID 61 (K): N 120.402 120.402 121.915 -1.513 RESID 61 (K): HA 4.391 4.391 4.597 -0.206 RESID 61 (K): CA 56.317 56.317 56.705 -0.388 RESID 61 (K): CB 35.944 35.944 34.832 1.112 RESID 61 (K): H 7.918 7.918 8.191 -0.273 RESID 62 (D): N 128.253 128.253 125.242 3.011 RESID 62 (D): HA 4.280 4.280 4.359 -0.079 RESID 62 (D): CA 55.699 55.699 55.092 0.607 RESID 62 (D): CB 39.522 39.522 40.187 -0.665 RESID 62 (D): H 9.517 9.517 8.917 0.600 RESID 63 (G): N 103.421 103.421 104.176 -0.755 RESID 63 (G): CA 45.202 45.202 45.352 -0.151 RESID 63 (G): H 8.597 8.597 8.428 0.169 RESID 64 (V): N 122.304 122.304 118.708 3.596 RESID 64 (V): HA 4.059 4.059 4.253 -0.194 RESID 64 (V): CA 61.642 61.642 60.309 1.333 RESID 64 (V): CB 33.283 33.283 35.454 -2.171 RESID 64 (V): H 7.630 7.630 7.042 0.588 RESID 65 (Q): N 126.376 126.376 123.955 2.421 RESID 65 (Q): HA 4.123 4.123 4.366 -0.243 RESID 65 (Q): CA 54.984 54.984 54.344 0.640 RESID 65 (Q): CB 30.137 30.137 30.744 -0.607 RESID 65 (Q): H 8.366 8.366 8.321 0.045 RESID 66 (F): N 126.770 126.770 126.350 0.420 RESID 66 (F): HA 4.925 4.925 4.489 0.436 RESID 66 (F): CA 55.442 55.442 57.687 -2.245 RESID 66 (F): CB 37.592 37.592 38.398 -0.806 RESID 66 (F): H 8.606 8.606 8.229 0.377 RESID 67 (T): N 110.796 110.796 114.187 -3.391 RESID 67 (T): HA 4.378 4.378 4.414 -0.036 RESID 67 (T): CA 62.290 62.290 61.259 1.031 RESID 67 (T): CB 69.730 69.730 69.817 -0.087 RESID 67 (T): H 8.105 8.105 8.465 -0.360 RESID 68 (E): N 122.415 122.415 121.394 1.021 RESID 68 (E): HA 4.636 4.636 4.625 0.011 RESID 68 (E): CA 55.269 55.269 55.029 0.240 RESID 68 (E): CB 32.089 32.089 33.314 -1.225 RESID 68 (E): H 8.171 8.171 8.066 0.105 RESID 69 (G): N 109.155 109.155 107.511 1.644 RESID 69 (G): CA 44.361 44.361 44.590 -0.229 RESID 69 (G): H 8.870 8.870 8.550 0.320 RESID 70 (C): N 116.376 116.376 119.226 -2.850 RESID 70 (C): HA 4.445 4.445 4.587 -0.142 RESID 70 (C): CA 56.449 56.449 60.207 -3.758 RESID 70 (C): CB 41.791 41.791 28.048 13.743 RESID 70 (C): H 8.335 8.335 8.232 0.103 RESID 71 (I): N 121.812 121.812 121.090 0.722 RESID 71 (I): HA 3.519 3.519 3.537 -0.018 RESID 71 (I): CA 66.807 66.807 66.139 0.668 RESID 71 (I): CB 36.826 36.826 37.590 -0.764 RESID 71 (I): H 9.129 9.129 8.489 0.640 RESID 72 (K): N 121.424 121.424 118.327 3.097 RESID 72 (K): HA 4.015 4.015 3.964 0.051 RESID 72 (K): CA 59.203 59.203 60.045 -0.843 RESID 72 (K): CB 32.083 32.083 32.267 -0.184 RESID 72 (K): H 8.179 8.179 8.406 -0.227 RESID 73 (K): N 115.131 115.131 120.055 -4.924 RESID 73 (K): HA 4.183 4.183 4.023 0.160 RESID 73 (K): CA 57.742 57.742 58.830 -1.088 RESID 73 (K): CB 32.182 32.182 31.979 0.203 RESID 73 (K): H 7.287 7.287 7.757 -0.470 RESID 74 (V): N 117.637 117.637 116.199 1.438 RESID 74 (V): HA 3.632 3.632 3.696 -0.064 RESID 74 (V): CA 65.939 65.939 65.982 -0.043 RESID 74 (V): CB 31.432 31.432 30.733 0.699 RESID 74 (V): H 8.398 8.398 8.463 -0.065 RESID 75 (S): N 117.090 117.090 115.392 1.698 RESID 75 (S): HA 4.144 4.144 4.131 0.013 RESID 75 (S): CA 61.816 61.816 61.850 -0.034 RESID 75 (S): CB 62.840 62.840 62.996 -0.156 RESID 75 (S): H 8.249 8.249 7.568 0.681 RESID 76 (D): N 121.102 121.102 122.685 -1.583 RESID 76 (D): HA 4.476 4.476 4.275 0.201 RESID 76 (D): CA 56.417 56.417 57.431 -1.014 RESID 76 (D): CB 40.436 40.436 40.975 -0.539 RESID 76 (D): H 8.240 8.240 7.836 0.404 RESID 77 (L): N 119.967 119.967 116.249 3.718 RESID 77 (L): HA 4.211 4.211 4.164 0.047 RESID 77 (L): CA 56.660 56.660 57.751 -1.091 RESID 77 (L): CB 42.216 42.216 41.540 0.676 RESID 77 (L): H 7.728 7.728 7.716 0.012 RESID 78 (S): N 113.729 113.729 116.123 -2.394 RESID 78 (S): HA 4.379 4.379 4.268 0.111 RESID 78 (S): CA 59.286 59.286 60.749 -1.463 RESID 78 (S): CB 63.761 63.761 63.329 0.432 RESID 78 (S): H 7.873 7.873 7.674 0.199 RESID 79 (K): N 121.616 121.616 119.555 2.061 RESID 79 (K): HA 4.288 4.288 4.404 -0.116 RESID 79 (K): CA 56.416 56.416 54.991 1.425 RESID 79 (K): CB 32.842 32.842 32.147 0.695 RESID 79 (K): H 7.741 7.741 7.685 0.056 RESID 80 (A): N 124.562 124.562 122.393 2.169 RESID 80 (A): HA 4.274 4.274 4.130 0.144 RESID 80 (A): CA 52.613 52.613 53.051 -0.438 RESID 80 (A): CB 19.270 19.270 19.756 -0.486 RESID 80 (A): H 8.044 8.044 7.102 0.942 N HA C CA CB H RESID 3 (N): -0.075 -0.154 ----- 0.558 -0.881 0.228 RESID 4 (E): 1.136 -0.264 ----- 0.765 1.232 -0.139 RESID 5 (K): 1.315 0.164 ----- -0.772 0.452 0.260 RESID 6 (P): ----- -0.097 ----- 0.853 -0.260 ----- RESID 7 (K): 0.955 -0.047 ----- 0.736 0.629 0.128 RESID 8 (V): -3.521 -0.279 ----- 2.673 -2.382 -0.463 RESID 9 (K): -2.107 0.199 ----- -1.818 1.020 -0.465 RESID 10 (K): 2.170 0.140 ----- -1.715 1.163 -0.072 RESID 11 (H): -0.099 0.282 ----- -1.920 -0.531 0.305 RESID 12 (I): 2.151 0.133 ----- -1.569 1.997 0.020 RESID 13 (T): -0.026 -0.051 ----- -2.055 0.902 -0.012 RESID 14 (S): -1.443 0.162 ----- -1.626 0.790 0.367 RESID 15 (A): 0.190 0.285 ----- 0.111 0.580 0.319 RESID 16 (L): -3.198 -0.044 ----- -0.607 -0.408 -0.219 RESID 17 (K): -0.043 -0.092 ----- -0.795 -0.194 -0.460 RESID 18 (K): -1.434 0.025 ----- -0.346 -0.178 -0.254 RESID 19 (L): -3.756 0.255 ----- -0.276 0.141 -0.284 RESID 20 (V): 3.371 0.035 ----- 1.971 -0.275 0.275 RESID 21 (D): -1.111 0.083 ----- -0.030 -0.107 0.176 RESID 22 (K): -1.494 0.111 ----- 0.803 2.085 -0.411 RESID 23 (Y): 0.344 -0.431 ----- 1.400 1.423 0.489 RESID 24 (R): -5.501 -0.294 ----- 0.833 -0.072 -0.009 RESID 25 (N): -3.951 0.230 ----- -1.338 0.180 0.058 RESID 26 (D): -0.141 0.075 ----- 0.595 0.978 -0.623 RESID 27 (E): -0.092 -0.098 ----- -0.393 0.770 0.182 RESID 28 (H): 1.619 0.104 ----- 0.643 -1.863 0.205 RESID 29 (V): 2.175 -0.318 ----- 1.705 0.513 0.230 RESID 30 (R): -0.928 0.676 ----- 0.570 0.714 0.569 RESID 31 (K): -1.975 0.029 ----- 0.198 0.664 0.088 RESID 32 (V): -1.972 -0.085 ----- -0.470 0.610 0.231 RESID 33 (F): 1.296 0.006 ----- 0.601 0.242 0.226 RESID 34 (D): -1.765 0.087 ----- 0.837 -1.038 0.923 RESID 35 (E): -1.038 0.094 ----- 0.705 0.200 -0.331 RESID 36 (I): -2.211 -0.162 ----- 1.899 0.774 0.464 RESID 37 (Q): -1.215 0.520 ----- 1.119 -0.308 0.308 RESID 38 (Q): -3.941 0.178 ----- 0.293 1.439 0.288 RESID 39 (K): -1.632 0.207 ----- -0.095 0.921 0.297 RESID 40 (L): -1.090 -0.167 ----- -0.433 -0.815 0.716 RESID 41 (H): 1.637 -0.811 ----- -2.876 -0.834 -0.037 RESID 42 (C): 5.239 0.324 ----- -2.040 16.768 0.754 RESID 43 (C): -5.171 0.136 ----- -3.751 13.282 0.671 RESID 44 (G): -0.810 ----- ----- -1.894 ----- 0.378 RESID 45 (A): 0.403 0.268 ----- -1.621 -0.861 0.317 RESID 46 (D): 6.000 -0.114 ----- 2.809 -0.047 1.069 RESID 47 (S): 2.231 -0.121 ----- 1.368 0.197 0.567 RESID 48 (P): ----- -0.358 ----- 1.005 0.259 ----- RESID 49 (K): -2.679 0.089 ----- -0.809 -0.416 -0.020 RESID 50 (D): 3.538 -0.002 ----- 0.482 1.016 0.449 RESID 51 (Y): -2.083 0.053 ----- -0.760 -0.560 -0.220 RESID 52 (G): 2.593 ----- ----- 0.363 ----- 0.403 RESID 53 (E): 0.119 -0.304 ----- 1.009 0.277 0.041 RESID 54 (N): -1.491 0.312 ----- -0.186 2.978 -0.196 RESID 55 (P): ----- -0.040 ----- -0.262 -0.338 ----- RESID 56 (P): ----- 0.210 ----- -0.276 1.121 ----- RESID 57 (T): 1.367 -0.077 ----- -0.015 -0.110 0.166 RESID 58 (S): -2.850 -0.097 ----- -1.642 0.466 -0.432 RESID 59 (C): -3.346 0.149 ----- 0.727 19.791 -0.335 RESID 60 (S): 0.584 -0.331 ----- 0.305 0.807 0.207 RESID 61 (K): -1.513 -0.206 ----- -0.388 1.112 -0.273 RESID 62 (D): 3.011 -0.079 ----- 0.607 -0.665 0.600 RESID 63 (G): -0.755 ----- ----- -0.151 ----- 0.169 RESID 64 (V): 3.596 -0.194 ----- 1.333 -2.171 0.588 RESID 65 (Q): 2.421 -0.243 ----- 0.640 -0.607 0.045 RESID 66 (F): 0.420 0.436 ----- -2.245 -0.806 0.377 RESID 67 (T): -3.391 -0.036 ----- 1.031 -0.087 -0.360 RESID 68 (E): 1.021 0.011 ----- 0.240 -1.225 0.105 RESID 69 (G): 1.644 ----- ----- -0.229 ----- 0.320 RESID 70 (C): -2.850 -0.142 ----- -3.758 13.743 0.103 RESID 71 (I): 0.722 -0.018 ----- 0.668 -0.764 0.640 RESID 72 (K): 3.097 0.051 ----- -0.843 -0.184 -0.227 RESID 73 (K): -4.924 0.160 ----- -1.088 0.203 -0.470 RESID 74 (V): 1.438 -0.064 ----- -0.043 0.699 -0.065 RESID 75 (S): 1.698 0.013 ----- -0.034 -0.156 0.681 RESID 76 (D): -1.583 0.201 ----- -1.014 -0.539 0.404 RESID 77 (L): 3.718 0.047 ----- -1.091 0.676 0.012 RESID 78 (S): -2.394 0.111 ----- -1.463 0.432 0.199 RESID 79 (K): 2.061 -0.116 ----- 1.425 0.695 0.056 RESID 80 (A): 2.169 0.144 ----- -0.438 -0.486 0.942 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 75 Average Difference: 0.211 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 83 Average Difference: -0.008 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 79 Average Difference: 0.140 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 3.830 ppm Count: 75 Average Difference: -0.996 +/- 3.723 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 75 Average Difference: -0.156 +/- 0.370 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.382 -1.728 RESID 2 (S): HA 4.496 4.496 4.419 0.077 RESID 2 (S): CA 58.438 58.438 59.787 -1.349 RESID 2 (S): CB 63.859 63.859 63.098 0.761 RESID 2 (S): H 8.716 8.716 8.505 0.211 RESID 3 (N): N 120.885 120.885 119.522 1.363 RESID 3 (N): HA 4.728 4.728 4.507 0.221 RESID 3 (N): CA 53.319 53.319 53.742 -0.423 RESID 3 (N): CB 38.647 38.647 37.618 1.028 RESID 3 (N): H 8.703 8.703 8.434 0.269 RESID 4 (E): N 120.920 120.920 120.537 0.383 RESID 4 (E): HA 4.272 4.272 4.548 -0.276 RESID 4 (E): CA 56.434 56.434 56.204 0.230 RESID 4 (E): CB 30.469 30.469 29.903 0.566 RESID 4 (E): H 8.261 8.261 8.276 -0.015 RESID 5 (K): N 124.113 124.113 123.090 1.023 RESID 5 (K): HA 4.548 4.548 4.722 -0.174 RESID 5 (K): CA 54.630 54.630 53.369 1.261 RESID 5 (K): CB 32.094 32.094 31.933 0.161 RESID 5 (K): H 8.452 8.452 8.484 -0.032 RESID 6 (P): HA 4.382 4.382 4.459 -0.077 RESID 6 (P): CA 63.366 63.366 62.629 0.737 RESID 6 (P): CB 32.133 32.133 32.394 -0.261 RESID 7 (K): N 121.721 121.721 120.148 1.573 RESID 7 (K): HA 4.282 4.282 4.548 -0.266 RESID 7 (K): CA 56.580 56.580 55.023 1.557 RESID 7 (K): CB 32.989 32.989 33.845 -0.856 RESID 7 (K): H 8.449 8.449 8.182 0.267 RESID 8 (V): N 121.294 121.294 124.132 -2.838 RESID 8 (V): HA 4.030 4.030 4.150 -0.120 RESID 8 (V): CA 62.751 62.751 61.120 1.631 RESID 8 (V): CB 32.778 32.778 33.058 -0.280 RESID 8 (V): H 8.062 8.062 8.477 -0.415 RESID 9 (K): N 125.108 125.108 125.025 0.083 RESID 9 (K): HA 4.201 4.201 4.018 0.183 RESID 9 (K): CA 57.275 57.275 59.425 -2.150 RESID 9 (K): CB 32.882 32.882 32.147 0.735 RESID 9 (K): H 8.429 8.429 8.692 -0.263 RESID 10 (K): N 122.428 122.428 117.672 4.756 RESID 10 (K): HA 4.200 4.200 4.237 -0.037 RESID 10 (K): CA 57.424 57.424 58.548 -1.124 RESID 10 (K): CB 32.908 32.908 32.180 0.728 RESID 10 (K): H 8.322 8.322 8.426 -0.104 RESID 11 (H): N 119.909 119.909 119.819 0.090 RESID 11 (H): HA 4.611 4.611 4.350 0.261 RESID 11 (H): CA 56.994 56.994 58.420 -1.426 RESID 11 (H): CB 29.609 29.609 29.464 0.145 RESID 11 (H): H 8.402 8.402 8.286 0.116 RESID 12 (I): N 121.819 121.819 120.029 1.790 RESID 12 (I): HA 3.859 3.859 3.655 0.204 RESID 12 (I): CA 63.365 63.365 65.002 -1.637 RESID 12 (I): CB 38.355 38.355 37.592 0.763 RESID 12 (I): H 8.152 8.152 7.856 0.296 RESID 13 (T): N 116.420 116.420 114.389 2.031 RESID 13 (T): HA 3.933 3.933 3.944 -0.011 RESID 13 (T): CA 64.847 64.847 66.852 -2.005 RESID 13 (T): CB 68.899 68.899 68.696 0.203 RESID 13 (T): H 8.095 8.095 7.951 0.144 RESID 14 (S): N 116.367 116.367 116.791 -0.424 RESID 14 (S): HA 4.230 4.230 4.224 0.006 RESID 14 (S): CA 60.111 60.111 61.495 -1.384 RESID 14 (S): CB 63.317 63.317 62.931 0.386 RESID 14 (S): H 8.111 8.111 7.910 0.201 RESID 15 (A): N 124.756 124.756 124.542 0.214 RESID 15 (A): HA 4.130 4.130 4.137 -0.007 RESID 15 (A): CA 54.838 54.838 54.984 -0.146 RESID 15 (A): CB 18.765 18.765 18.252 0.513 RESID 15 (A): H 8.248 8.248 7.663 0.585 RESID 16 (L): N 116.067 116.067 119.651 -3.584 RESID 16 (L): HA 4.039 4.039 4.061 -0.022 RESID 16 (L): CA 57.875 57.875 57.956 -0.081 RESID 16 (L): CB 41.392 41.392 41.784 -0.392 RESID 16 (L): H 8.188 8.188 8.016 0.172 RESID 17 (K): N 119.021 119.021 118.952 0.069 RESID 17 (K): HA 3.829 3.829 4.016 -0.187 RESID 17 (K): CA 58.926 58.926 59.803 -0.877 RESID 17 (K): CB 31.963 31.963 32.354 -0.391 RESID 17 (K): H 7.870 7.870 7.836 0.034 RESID 18 (K): N 117.677 117.677 119.186 -1.509 RESID 18 (K): HA 4.111 4.111 4.151 -0.040 RESID 18 (K): CA 58.704 58.704 58.849 -0.145 RESID 18 (K): CB 32.220 32.220 32.254 -0.034 RESID 18 (K): H 7.598 7.598 7.686 -0.088 RESID 19 (L): N 117.430 117.430 121.689 -4.259 RESID 19 (L): HA 4.075 4.075 4.110 -0.035 RESID 19 (L): CA 57.521 57.521 58.020 -0.499 RESID 19 (L): CB 41.955 41.955 42.041 -0.086 RESID 19 (L): H 7.594 7.594 8.209 -0.615 RESID 20 (V): N 118.252 118.252 118.312 -0.060 RESID 20 (V): HA 3.363 3.363 3.784 -0.421 RESID 20 (V): CA 66.046 66.046 65.122 0.924 RESID 20 (V): CB 31.156 31.156 30.817 0.339 RESID 20 (V): H 7.662 7.662 8.228 -0.566 RESID 21 (D): N 119.557 119.557 118.710 0.847 RESID 21 (D): HA 4.470 4.470 4.537 -0.067 RESID 21 (D): CA 56.646 56.646 55.932 0.714 RESID 21 (D): CB 40.915 40.915 40.979 -0.064 RESID 21 (D): H 7.645 7.645 7.778 -0.133 RESID 22 (K): N 117.493 117.493 118.555 -1.062 RESID 22 (K): HA 4.555 4.555 4.559 -0.004 RESID 22 (K): CA 56.271 56.271 55.409 0.862 RESID 22 (K): CB 33.805 33.805 32.827 0.978 RESID 22 (K): H 7.782 7.782 7.675 0.107 RESID 23 (Y): N 121.877 121.877 121.324 0.553 RESID 23 (Y): HA 3.699 3.699 4.209 -0.510 RESID 23 (Y): CA 63.376 63.376 62.375 1.001 RESID 23 (Y): CB 40.332 40.332 39.147 1.185 RESID 23 (Y): H 7.738 7.738 7.446 0.292 RESID 24 (R): N 111.739 111.739 116.629 -4.890 RESID 24 (R): HA 4.142 4.142 4.376 -0.234 RESID 24 (R): CA 57.874 57.874 56.957 0.917 RESID 24 (R): CB 29.799 29.799 29.337 0.462 RESID 24 (R): H 8.577 8.577 8.637 -0.060 RESID 25 (N): N 113.359 113.359 117.350 -3.991 RESID 25 (N): HA 5.020 5.020 4.795 0.225 RESID 25 (N): CA 53.315 53.315 54.805 -1.490 RESID 25 (N): CB 40.874 40.874 40.773 0.101 RESID 25 (N): H 7.711 7.711 7.779 -0.068 RESID 26 (D): N 120.181 120.181 120.393 -0.212 RESID 26 (D): HA 4.931 4.931 4.925 0.006 RESID 26 (D): CA 53.596 53.596 53.275 0.321 RESID 26 (D): CB 43.635 43.635 43.696 -0.061 RESID 26 (D): H 7.424 7.424 8.036 -0.612 RESID 27 (E): N 126.678 126.678 124.597 2.081 RESID 27 (E): HA 3.802 3.802 3.991 -0.189 RESID 27 (E): CA 59.190 59.190 58.492 0.698 RESID 27 (E): CB 29.759 29.759 29.359 0.400 RESID 27 (E): H 9.073 9.073 8.910 0.163 RESID 28 (H): N 118.927 118.927 119.685 -0.758 RESID 28 (H): HA 4.411 4.411 4.301 0.110 RESID 28 (H): CA 58.777 58.777 58.286 0.491 RESID 28 (H): CB 27.817 27.817 30.022 -2.205 RESID 28 (H): H 8.585 8.585 7.809 0.776 RESID 29 (V): N 120.860 120.860 118.972 1.888 RESID 29 (V): HA 3.440 3.440 3.776 -0.336 RESID 29 (V): CA 66.677 66.677 64.818 1.859 RESID 29 (V): CB 31.504 31.504 31.663 -0.159 RESID 29 (V): H 7.811 7.811 7.944 -0.133 RESID 30 (R): N 119.042 119.042 119.113 -0.071 RESID 30 (R): HA 3.876 3.876 3.456 0.420 RESID 30 (R): CA 60.274 60.274 59.843 0.430 RESID 30 (R): CB 30.055 30.055 29.346 0.709 RESID 30 (R): H 7.919 7.919 7.491 0.428 RESID 31 (K): N 116.630 116.630 118.628 -1.998 RESID 31 (K): HA 4.126 4.126 4.106 0.020 RESID 31 (K): CA 59.585 59.585 59.279 0.306 RESID 31 (K): CB 32.463 32.463 31.822 0.641 RESID 31 (K): H 7.583 7.583 7.440 0.143 RESID 32 (V): N 118.507 118.507 120.747 -2.240 RESID 32 (V): HA 3.785 3.785 3.865 -0.080 RESID 32 (V): CA 66.099 66.099 65.129 0.970 RESID 32 (V): CB 32.270 32.270 31.328 0.942 RESID 32 (V): H 7.576 7.576 7.386 0.190 RESID 33 (F): N 120.874 120.874 120.024 0.850 RESID 33 (F): HA 4.276 4.276 4.237 0.039 RESID 33 (F): CA 61.515 61.515 61.380 0.135 RESID 33 (F): CB 39.353 39.353 39.343 0.010 RESID 33 (F): H 9.246 9.246 8.981 0.265 RESID 34 (D): N 119.331 119.331 120.896 -1.565 RESID 34 (D): HA 4.528 4.528 4.489 0.039 RESID 34 (D): CA 58.608 58.608 57.688 0.920 RESID 34 (D): CB 39.921 39.921 40.914 -0.993 RESID 34 (D): H 9.507 9.507 8.373 1.134 RESID 35 (E): N 118.378 118.378 119.307 -0.929 RESID 35 (E): HA 4.201 4.201 4.131 0.070 RESID 35 (E): CA 59.722 59.722 58.968 0.754 RESID 35 (E): CB 29.559 29.559 29.340 0.219 RESID 35 (E): H 7.334 7.334 7.662 -0.328 RESID 36 (I): N 119.241 119.241 121.614 -2.373 RESID 36 (I): HA 3.443 3.443 3.642 -0.199 RESID 36 (I): CA 66.761 66.761 65.197 1.564 RESID 36 (I): CB 38.452 38.452 37.702 0.750 RESID 36 (I): H 8.054 8.054 7.647 0.407 RESID 37 (Q): N 117.541 117.541 119.123 -1.582 RESID 37 (Q): HA 4.405 4.405 4.113 0.292 RESID 37 (Q): CA 60.016 60.016 59.332 0.684 RESID 37 (Q): CB 28.383 28.383 28.895 -0.512 RESID 37 (Q): H 8.517 8.517 8.605 -0.088 RESID 38 (Q): N 113.900 113.900 118.242 -4.342 RESID 38 (Q): HA 4.244 4.244 4.162 0.082 RESID 38 (Q): CA 58.522 58.522 58.382 0.140 RESID 38 (Q): CB 30.195 30.195 28.778 1.417 RESID 38 (Q): H 8.023 8.023 7.853 0.170 RESID 39 (K): N 117.850 117.850 119.820 -1.970 RESID 39 (K): HA 4.156 4.156 3.962 0.194 RESID 39 (K): CA 58.883 58.883 59.049 -0.166 RESID 39 (K): CB 32.919 32.919 32.088 0.831 RESID 39 (K): H 8.480 8.480 8.251 0.229 RESID 40 (L): N 114.726 114.726 115.947 -1.221 RESID 40 (L): HA 4.183 4.183 4.446 -0.263 RESID 40 (L): CA 54.230 54.230 54.081 0.149 RESID 40 (L): CB 41.789 41.789 42.854 -1.065 RESID 40 (L): H 8.427 8.427 7.924 0.503 RESID 41 (H): N 115.299 115.299 113.597 1.702 RESID 41 (H): HA 2.445 2.445 3.214 -0.769 RESID 41 (H): CA 53.723 53.723 56.422 -2.699 RESID 41 (H): CB 25.218 25.218 25.845 -0.627 RESID 41 (H): H 7.466 7.466 7.366 0.100 RESID 42 (C): N 116.999 116.999 111.093 5.906 RESID 42 (C): HA 5.064 5.064 5.240 -0.176 RESID 42 (C): CA 53.833 53.833 56.159 -2.326 RESID 42 (C): CB 47.778 47.778 31.465 16.313 RESID 42 (C): H 8.205 8.205 7.887 0.318 RESID 43 (C): N 117.175 117.175 121.409 -4.234 RESID 43 (C): HA 5.142 5.142 5.018 0.124 RESID 43 (C): CA 54.441 54.441 58.227 -3.786 RESID 43 (C): CB 42.928 42.928 29.840 13.088 RESID 43 (C): H 9.131 9.131 8.420 0.711 RESID 44 (G): N 113.879 113.879 114.610 -0.731 RESID 44 (G): CA 43.550 43.550 45.280 -1.730 RESID 44 (G): H 8.913 8.913 8.592 0.321 RESID 45 (A): N 122.305 122.305 122.419 -0.114 RESID 45 (A): HA 4.524 4.524 4.381 0.143 RESID 45 (A): CA 53.824 53.824 54.812 -0.988 RESID 45 (A): CB 18.722 18.722 20.223 -1.501 RESID 45 (A): H 9.057 9.057 8.424 0.633 RESID 46 (D): N 119.678 119.678 112.949 6.729 RESID 46 (D): HA 4.613 4.613 4.659 -0.046 RESID 46 (D): CA 57.097 57.097 55.222 1.875 RESID 46 (D): CB 42.478 42.478 42.779 -0.301 RESID 46 (D): H 9.741 9.741 8.613 1.128 RESID 47 (S): N 112.389 112.389 112.752 -0.363 RESID 47 (S): HA 4.654 4.654 4.852 -0.198 RESID 47 (S): CA 57.626 57.626 56.614 1.012 RESID 47 (S): CB 64.037 64.037 64.928 -0.891 RESID 47 (S): H 7.798 7.798 7.510 0.288 RESID 48 (P): HA 4.145 4.145 4.452 -0.307 RESID 48 (P): CA 65.130 65.130 64.160 0.970 RESID 48 (P): CB 32.347 32.347 31.923 0.424 RESID 49 (K): N 115.074 115.074 116.557 -1.483 RESID 49 (K): HA 4.217 4.217 4.153 0.064 RESID 49 (K): CA 57.299 57.299 57.554 -0.255 RESID 49 (K): CB 30.913 30.913 31.298 -0.385 RESID 49 (K): H 8.151 8.151 7.962 0.189 RESID 50 (D): N 122.818 122.818 119.330 3.488 RESID 50 (D): HA 4.312 4.312 4.268 0.044 RESID 50 (D): CA 57.249 57.249 56.605 0.644 RESID 50 (D): CB 41.481 41.481 40.647 0.834 RESID 50 (D): H 8.149 8.149 7.594 0.555 RESID 51 (Y): N 114.312 114.312 117.392 -3.080 RESID 51 (Y): HA 4.376 4.376 4.250 0.126 RESID 51 (Y): CA 58.836 58.836 59.672 -0.836 RESID 51 (Y): CB 38.904 38.904 39.068 -0.164 RESID 51 (Y): H 7.260 7.260 7.292 -0.032 RESID 52 (G): N 109.793 109.793 106.981 2.812 RESID 52 (G): CA 45.839 45.839 45.474 0.365 RESID 52 (G): H 7.967 7.967 7.702 0.265 RESID 53 (E): N 123.571 123.571 122.294 1.277 RESID 53 (E): HA 4.202 4.202 4.492 -0.290 RESID 53 (E): CA 57.105 57.105 56.158 0.946 RESID 53 (E): CB 30.020 30.020 30.116 -0.096 RESID 53 (E): H 8.788 8.788 8.518 0.270 RESID 54 (N): N 115.160 115.160 118.889 -3.729 RESID 54 (N): HA 5.222 5.222 4.934 0.288 RESID 54 (N): CA 50.964 50.964 52.139 -1.175 RESID 54 (N): CB 40.400 40.400 39.336 1.064 RESID 54 (N): H 7.853 7.853 8.342 -0.489 RESID 55 (P): HA 4.045 4.045 4.152 -0.106 RESID 55 (P): CA 61.288 61.288 61.498 -0.210 RESID 55 (P): CB 30.671 30.671 31.014 -0.343 RESID 56 (P): HA 4.533 4.533 4.317 0.216 RESID 56 (P): CA 61.694 61.694 62.074 -0.380 RESID 56 (P): CB 33.457 33.457 32.258 1.199 RESID 57 (T): N 116.449 116.449 114.242 2.207 RESID 57 (T): HA 3.832 3.832 3.917 -0.085 RESID 57 (T): CA 65.318 65.318 65.152 0.166 RESID 57 (T): CB 68.433 68.433 68.726 -0.293 RESID 57 (T): H 8.894 8.894 8.702 0.192 RESID 58 (S): N 113.767 113.767 116.412 -2.645 RESID 58 (S): HA 4.409 4.409 4.379 0.030 RESID 58 (S): CA 59.123 59.123 61.081 -1.958 RESID 58 (S): CB 62.669 62.669 62.233 0.436 RESID 58 (S): H 7.839 7.839 8.482 -0.643 RESID 59 (C): N 117.062 117.062 122.449 -5.387 RESID 59 (C): HA 4.782 4.782 4.486 0.296 RESID 59 (C): CA 60.912 60.912 59.280 1.632 RESID 59 (C): CB 45.817 45.817 26.702 19.115 RESID 59 (C): H 7.397 7.397 7.662 -0.265 RESID 60 (S): N 112.368 112.368 112.370 -0.002 RESID 60 (S): HA 4.258 4.258 4.729 -0.471 RESID 60 (S): CA 56.925 56.925 56.360 0.565 RESID 60 (S): CB 67.049 67.049 65.892 1.157 RESID 60 (S): H 7.486 7.486 7.347 0.139 RESID 61 (K): N 120.402 120.402 122.096 -1.694 RESID 61 (K): HA 4.391 4.391 4.530 -0.139 RESID 61 (K): CA 56.317 56.317 57.280 -0.963 RESID 61 (K): CB 35.944 35.944 35.118 0.826 RESID 61 (K): H 7.918 7.918 8.332 -0.414 RESID 62 (D): N 128.253 128.253 124.602 3.651 RESID 62 (D): HA 4.280 4.280 4.370 -0.090 RESID 62 (D): CA 55.699 55.699 55.310 0.389 RESID 62 (D): CB 39.522 39.522 40.011 -0.489 RESID 62 (D): H 9.517 9.517 8.888 0.629 RESID 63 (G): N 103.421 103.421 105.038 -1.617 RESID 63 (G): CA 45.202 45.202 45.381 -0.179 RESID 63 (G): H 8.597 8.597 8.384 0.213 RESID 64 (V): N 122.304 122.304 119.352 2.952 RESID 64 (V): HA 4.059 4.059 4.314 -0.255 RESID 64 (V): CA 61.642 61.642 59.922 1.720 RESID 64 (V): CB 33.283 33.283 35.366 -2.083 RESID 64 (V): H 7.630 7.630 7.140 0.490 RESID 65 (Q): N 126.376 126.376 123.587 2.789 RESID 65 (Q): HA 4.123 4.123 4.257 -0.134 RESID 65 (Q): CA 54.984 54.984 54.230 0.754 RESID 65 (Q): CB 30.137 30.137 31.119 -0.983 RESID 65 (Q): H 8.366 8.366 8.375 -0.009 RESID 66 (F): N 126.770 126.770 125.677 1.093 RESID 66 (F): HA 4.925 4.925 4.573 0.352 RESID 66 (F): CA 55.442 55.442 56.822 -1.380 RESID 66 (F): CB 37.592 37.592 38.001 -0.409 RESID 66 (F): H 8.606 8.606 8.221 0.385 RESID 67 (T): N 110.796 110.796 113.163 -2.367 RESID 67 (T): HA 4.378 4.378 4.419 -0.041 RESID 67 (T): CA 62.290 62.290 61.571 0.719 RESID 67 (T): CB 69.730 69.730 69.106 0.624 RESID 67 (T): H 8.105 8.105 8.306 -0.201 RESID 68 (E): N 122.415 122.415 120.299 2.116 RESID 68 (E): HA 4.636 4.636 4.610 0.026 RESID 68 (E): CA 55.269 55.269 54.367 0.902 RESID 68 (E): CB 32.089 32.089 31.882 0.207 RESID 68 (E): H 8.171 8.171 7.850 0.321 RESID 69 (G): N 109.155 109.155 108.750 0.405 RESID 69 (G): CA 44.361 44.361 45.381 -1.020 RESID 69 (G): H 8.870 8.870 8.636 0.234 RESID 70 (C): N 116.376 116.376 118.426 -2.050 RESID 70 (C): HA 4.445 4.445 4.729 -0.284 RESID 70 (C): CA 56.449 56.449 60.202 -3.753 RESID 70 (C): CB 41.791 41.791 28.743 13.048 RESID 70 (C): H 8.335 8.335 8.183 0.152 RESID 71 (I): N 121.812 121.812 121.042 0.770 RESID 71 (I): HA 3.519 3.519 3.548 -0.029 RESID 71 (I): CA 66.807 66.807 65.991 0.816 RESID 71 (I): CB 36.826 36.826 37.640 -0.814 RESID 71 (I): H 9.129 9.129 8.568 0.561 RESID 72 (K): N 121.424 121.424 116.381 5.043 RESID 72 (K): HA 4.015 4.015 4.223 -0.208 RESID 72 (K): CA 59.203 59.203 57.648 1.555 RESID 72 (K): CB 32.083 32.083 31.736 0.347 RESID 72 (K): H 8.179 8.179 8.331 -0.152 RESID 73 (K): N 115.131 115.131 119.976 -4.845 RESID 73 (K): HA 4.183 4.183 4.224 -0.041 RESID 73 (K): CA 57.742 57.742 58.331 -0.590 RESID 73 (K): CB 32.182 32.182 32.482 -0.300 RESID 73 (K): H 7.287 7.287 7.742 -0.455 RESID 74 (V): N 117.637 117.637 115.816 1.821 RESID 74 (V): HA 3.632 3.632 3.649 -0.017 RESID 74 (V): CA 65.939 65.939 66.278 -0.339 RESID 74 (V): CB 31.432 31.432 31.233 0.199 RESID 74 (V): H 8.398 8.398 8.496 -0.098 RESID 75 (S): N 117.090 117.090 116.217 0.873 RESID 75 (S): HA 4.144 4.144 4.124 0.020 RESID 75 (S): CA 61.816 61.816 61.281 0.535 RESID 75 (S): CB 62.840 62.840 62.602 0.238 RESID 75 (S): H 8.249 8.249 7.662 0.587 RESID 76 (D): N 121.102 121.102 122.724 -1.622 RESID 76 (D): HA 4.476 4.476 4.464 0.012 RESID 76 (D): CA 56.417 56.417 57.086 -0.669 RESID 76 (D): CB 40.436 40.436 40.669 -0.233 RESID 76 (D): H 8.240 8.240 7.557 0.683 RESID 77 (L): N 119.967 119.967 116.852 3.115 RESID 77 (L): HA 4.211 4.211 4.296 -0.085 RESID 77 (L): CA 56.660 56.660 57.476 -0.816 RESID 77 (L): CB 42.216 42.216 41.765 0.451 RESID 77 (L): H 7.728 7.728 7.597 0.131 RESID 78 (S): N 113.729 113.729 117.668 -3.939 RESID 78 (S): HA 4.379 4.379 4.164 0.215 RESID 78 (S): CA 59.286 59.286 60.982 -1.696 RESID 78 (S): CB 63.761 63.761 63.165 0.596 RESID 78 (S): H 7.873 7.873 7.826 0.047 RESID 79 (K): N 121.616 121.616 119.110 2.506 RESID 79 (K): HA 4.288 4.288 4.424 -0.136 RESID 79 (K): CA 56.416 56.416 55.197 1.218 RESID 79 (K): CB 32.842 32.842 32.292 0.549 RESID 79 (K): H 7.741 7.741 7.489 0.252 RESID 80 (A): N 124.562 124.562 122.567 1.995 RESID 80 (A): HA 4.274 4.274 4.317 -0.043 RESID 80 (A): CA 52.613 52.613 52.178 0.435 RESID 80 (A): CB 19.270 19.270 20.087 -0.817 RESID 80 (A): H 8.044 8.044 7.427 0.617 N HA C CA CB H RESID 3 (N): 1.363 0.221 ----- -0.423 1.028 0.269 RESID 4 (E): 0.383 -0.276 ----- 0.230 0.566 -0.015 RESID 5 (K): 1.023 -0.174 ----- 1.261 0.161 -0.032 RESID 6 (P): ----- -0.077 ----- 0.737 -0.261 ----- RESID 7 (K): 1.573 -0.266 ----- 1.557 -0.856 0.267 RESID 8 (V): -2.838 -0.120 ----- 1.631 -0.280 -0.415 RESID 9 (K): 0.083 0.183 ----- -2.150 0.735 -0.263 RESID 10 (K): 4.756 -0.037 ----- -1.124 0.728 -0.104 RESID 11 (H): 0.090 0.261 ----- -1.426 0.145 0.116 RESID 12 (I): 1.790 0.204 ----- -1.637 0.763 0.296 RESID 13 (T): 2.031 -0.011 ----- -2.005 0.203 0.144 RESID 14 (S): -0.424 0.006 ----- -1.384 0.386 0.201 RESID 15 (A): 0.214 -0.007 ----- -0.146 0.513 0.585 RESID 16 (L): -3.584 -0.022 ----- -0.081 -0.392 0.172 RESID 17 (K): 0.069 -0.187 ----- -0.877 -0.391 0.034 RESID 18 (K): -1.509 -0.040 ----- -0.145 -0.034 -0.088 RESID 19 (L): -4.259 -0.035 ----- -0.499 -0.086 -0.615 RESID 20 (V): -0.060 -0.421 ----- 0.924 0.339 -0.566 RESID 21 (D): 0.847 -0.067 ----- 0.714 -0.064 -0.133 RESID 22 (K): -1.062 -0.004 ----- 0.862 0.978 0.107 RESID 23 (Y): 0.553 -0.510 ----- 1.001 1.185 0.292 RESID 24 (R): -4.890 -0.234 ----- 0.917 0.462 -0.060 RESID 25 (N): -3.991 0.225 ----- -1.490 0.101 -0.068 RESID 26 (D): -0.212 0.006 ----- 0.321 -0.061 -0.612 RESID 27 (E): 2.081 -0.189 ----- 0.698 0.400 0.163 RESID 28 (H): -0.758 0.110 ----- 0.491 -2.205 0.776 RESID 29 (V): 1.888 -0.336 ----- 1.859 -0.159 -0.133 RESID 30 (R): -0.071 0.420 ----- 0.430 0.709 0.428 RESID 31 (K): -1.998 0.020 ----- 0.306 0.641 0.143 RESID 32 (V): -2.240 -0.080 ----- 0.970 0.942 0.190 RESID 33 (F): 0.850 0.039 ----- 0.135 0.010 0.265 RESID 34 (D): -1.565 0.039 ----- 0.920 -0.993 1.134 RESID 35 (E): -0.929 0.070 ----- 0.754 0.219 -0.328 RESID 36 (I): -2.373 -0.199 ----- 1.564 0.750 0.407 RESID 37 (Q): -1.582 0.292 ----- 0.684 -0.512 -0.088 RESID 38 (Q): -4.342 0.082 ----- 0.140 1.417 0.170 RESID 39 (K): -1.970 0.194 ----- -0.166 0.831 0.229 RESID 40 (L): -1.221 -0.263 ----- 0.149 -1.065 0.503 RESID 41 (H): 1.702 -0.769 ----- -2.699 -0.627 0.100 RESID 42 (C): 5.906 -0.176 ----- -2.326 16.313 0.318 RESID 43 (C): -4.234 0.124 ----- -3.786 13.088 0.711 RESID 44 (G): -0.731 ----- ----- -1.730 ----- 0.321 RESID 45 (A): -0.114 0.143 ----- -0.988 -1.501 0.633 RESID 46 (D): 6.729 -0.046 ----- 1.875 -0.301 1.128 RESID 47 (S): -0.363 -0.198 ----- 1.012 -0.891 0.288 RESID 48 (P): ----- -0.307 ----- 0.970 0.424 ----- RESID 49 (K): -1.483 0.064 ----- -0.255 -0.385 0.189 RESID 50 (D): 3.488 0.044 ----- 0.644 0.834 0.555 RESID 51 (Y): -3.080 0.126 ----- -0.836 -0.164 -0.032 RESID 52 (G): 2.812 ----- ----- 0.365 ----- 0.265 RESID 53 (E): 1.277 -0.290 ----- 0.946 -0.096 0.270 RESID 54 (N): -3.729 0.288 ----- -1.175 1.064 -0.489 RESID 55 (P): ----- -0.106 ----- -0.210 -0.343 ----- RESID 56 (P): ----- 0.216 ----- -0.380 1.199 ----- RESID 57 (T): 2.207 -0.085 ----- 0.166 -0.293 0.192 RESID 58 (S): -2.645 0.030 ----- -1.958 0.436 -0.643 RESID 59 (C): -5.387 0.296 ----- 1.632 19.115 -0.265 RESID 60 (S): -0.002 -0.471 ----- 0.565 1.157 0.139 RESID 61 (K): -1.694 -0.139 ----- -0.963 0.826 -0.414 RESID 62 (D): 3.651 -0.090 ----- 0.389 -0.489 0.629 RESID 63 (G): -1.617 ----- ----- -0.179 ----- 0.213 RESID 64 (V): 2.952 -0.255 ----- 1.720 -2.083 0.490 RESID 65 (Q): 2.789 -0.134 ----- 0.754 -0.983 -0.009 RESID 66 (F): 1.093 0.352 ----- -1.380 -0.409 0.385 RESID 67 (T): -2.367 -0.041 ----- 0.719 0.624 -0.201 RESID 68 (E): 2.116 0.026 ----- 0.902 0.207 0.321 RESID 69 (G): 0.405 ----- ----- -1.020 ----- 0.234 RESID 70 (C): -2.050 -0.284 ----- -3.753 13.048 0.152 RESID 71 (I): 0.770 -0.029 ----- 0.816 -0.814 0.561 RESID 72 (K): 5.043 -0.208 ----- 1.555 0.347 -0.152 RESID 73 (K): -4.845 -0.041 ----- -0.590 -0.300 -0.455 RESID 74 (V): 1.821 -0.017 ----- -0.339 0.199 -0.098 RESID 75 (S): 0.873 0.020 ----- 0.535 0.238 0.587 RESID 76 (D): -1.622 0.012 ----- -0.669 -0.233 0.683 RESID 77 (L): 3.115 -0.085 ----- -0.816 0.451 0.131 RESID 78 (S): -3.939 0.215 ----- -1.696 0.596 0.047 RESID 79 (K): 2.506 -0.136 ----- 1.218 0.549 0.252 RESID 80 (A): 1.995 -0.043 ----- 0.435 -0.817 0.617 DATA CS_STAT_INFO N RMS: 2.604 ppm Count: 75 Average Difference: 0.142 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 83 Average Difference: 0.020 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 79 Average Difference: 0.078 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 3.673 ppm Count: 75 Average Difference: -0.901 +/- 3.585 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 75 Average Difference: -0.150 +/- 0.370 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 113.782 1.872 RESID 2 (S): HA 4.496 4.496 4.617 -0.121 RESID 2 (S): CA 58.438 58.438 58.716 -0.278 RESID 2 (S): CB 63.859 63.859 64.823 -0.964 RESID 2 (S): H 8.716 8.716 8.580 0.136 RESID 3 (N): N 120.885 120.885 118.502 2.383 RESID 3 (N): HA 4.728 4.728 4.736 -0.008 RESID 3 (N): CA 53.319 53.319 52.506 0.813 RESID 3 (N): CB 38.647 38.647 39.560 -0.913 RESID 3 (N): H 8.703 8.703 7.779 0.924 RESID 4 (E): N 120.920 120.920 119.088 1.832 RESID 4 (E): HA 4.272 4.272 4.104 0.168 RESID 4 (E): CA 56.434 56.434 57.426 -0.992 RESID 4 (E): CB 30.469 30.469 28.721 1.748 RESID 4 (E): H 8.261 8.261 8.572 -0.311 RESID 5 (K): N 124.113 124.113 121.268 2.845 RESID 5 (K): HA 4.548 4.548 4.676 -0.128 RESID 5 (K): CA 54.630 54.630 54.646 -0.016 RESID 5 (K): CB 32.094 32.094 32.786 -0.692 RESID 5 (K): H 8.452 8.452 8.175 0.277 RESID 6 (P): HA 4.382 4.382 4.574 -0.192 RESID 6 (P): CA 63.366 63.366 62.481 0.885 RESID 6 (P): CB 32.133 32.133 32.686 -0.553 RESID 7 (K): N 121.721 121.721 120.275 1.446 RESID 7 (K): HA 4.282 4.282 4.592 -0.310 RESID 7 (K): CA 56.580 56.580 55.995 0.585 RESID 7 (K): CB 32.989 32.989 32.478 0.511 RESID 7 (K): H 8.449 8.449 8.300 0.149 RESID 8 (V): N 121.294 121.294 123.331 -2.037 RESID 8 (V): HA 4.030 4.030 4.494 -0.464 RESID 8 (V): CA 62.751 62.751 60.764 1.987 RESID 8 (V): CB 32.778 32.778 34.973 -2.195 RESID 8 (V): H 8.062 8.062 8.536 -0.474 RESID 9 (K): N 125.108 125.108 123.364 1.744 RESID 9 (K): HA 4.201 4.201 4.346 -0.145 RESID 9 (K): CA 57.275 57.275 57.897 -0.622 RESID 9 (K): CB 32.882 32.882 32.356 0.526 RESID 9 (K): H 8.429 8.429 8.590 -0.161 RESID 10 (K): N 122.428 122.428 117.790 4.638 RESID 10 (K): HA 4.200 4.200 4.381 -0.181 RESID 10 (K): CA 57.424 57.424 57.048 0.376 RESID 10 (K): CB 32.908 32.908 31.511 1.397 RESID 10 (K): H 8.322 8.322 8.253 0.069 RESID 11 (H): N 119.909 119.909 121.329 -1.420 RESID 11 (H): HA 4.611 4.611 4.409 0.202 RESID 11 (H): CA 56.994 56.994 58.359 -1.365 RESID 11 (H): CB 29.609 29.609 29.851 -0.242 RESID 11 (H): H 8.402 8.402 7.754 0.648 RESID 12 (I): N 121.819 121.819 118.634 3.185 RESID 12 (I): HA 3.859 3.859 3.736 0.123 RESID 12 (I): CA 63.365 63.365 65.402 -2.037 RESID 12 (I): CB 38.355 38.355 37.539 0.816 RESID 12 (I): H 8.152 8.152 7.514 0.638 RESID 13 (T): N 116.420 116.420 113.739 2.681 RESID 13 (T): HA 3.933 3.933 3.938 -0.005 RESID 13 (T): CA 64.847 64.847 66.141 -1.294 RESID 13 (T): CB 68.899 68.899 68.311 0.588 RESID 13 (T): H 8.095 8.095 8.168 -0.073 RESID 14 (S): N 116.367 116.367 116.481 -0.114 RESID 14 (S): HA 4.230 4.230 4.281 -0.051 RESID 14 (S): CA 60.111 60.111 60.967 -0.856 RESID 14 (S): CB 63.317 63.317 62.857 0.460 RESID 14 (S): H 8.111 8.111 7.781 0.330 RESID 15 (A): N 124.756 124.756 124.900 -0.144 RESID 15 (A): HA 4.130 4.130 4.217 -0.087 RESID 15 (A): CA 54.838 54.838 54.994 -0.156 RESID 15 (A): CB 18.765 18.765 18.377 0.388 RESID 15 (A): H 8.248 8.248 7.948 0.300 RESID 16 (L): N 116.067 116.067 119.356 -3.289 RESID 16 (L): HA 4.039 4.039 4.235 -0.196 RESID 16 (L): CA 57.875 57.875 57.884 -0.009 RESID 16 (L): CB 41.392 41.392 41.728 -0.336 RESID 16 (L): H 8.188 8.188 8.017 0.171 RESID 17 (K): N 119.021 119.021 119.110 -0.089 RESID 17 (K): HA 3.829 3.829 3.907 -0.078 RESID 17 (K): CA 58.926 58.926 60.009 -1.083 RESID 17 (K): CB 31.963 31.963 32.113 -0.150 RESID 17 (K): H 7.870 7.870 7.945 -0.075 RESID 18 (K): N 117.677 117.677 118.550 -0.873 RESID 18 (K): HA 4.111 4.111 4.150 -0.039 RESID 18 (K): CA 58.704 58.704 58.928 -0.224 RESID 18 (K): CB 32.220 32.220 32.444 -0.224 RESID 18 (K): H 7.598 7.598 7.509 0.089 RESID 19 (L): N 117.430 117.430 120.996 -3.566 RESID 19 (L): HA 4.075 4.075 3.882 0.193 RESID 19 (L): CA 57.521 57.521 57.889 -0.368 RESID 19 (L): CB 41.955 41.955 42.013 -0.058 RESID 19 (L): H 7.594 7.594 7.571 0.023 RESID 20 (V): N 118.252 118.252 114.872 3.380 RESID 20 (V): HA 3.363 3.363 3.258 0.105 RESID 20 (V): CA 66.046 66.046 65.162 0.884 RESID 20 (V): CB 31.156 31.156 31.960 -0.804 RESID 20 (V): H 7.662 7.662 7.566 0.096 RESID 21 (D): N 119.557 119.557 120.429 -0.872 RESID 21 (D): HA 4.470 4.470 4.474 -0.004 RESID 21 (D): CA 56.646 56.646 56.339 0.307 RESID 21 (D): CB 40.915 40.915 40.995 -0.079 RESID 21 (D): H 7.645 7.645 7.524 0.121 RESID 22 (K): N 117.493 117.493 118.589 -1.096 RESID 22 (K): HA 4.555 4.555 4.524 0.031 RESID 22 (K): CA 56.271 56.271 55.247 1.024 RESID 22 (K): CB 33.805 33.805 31.870 1.935 RESID 22 (K): H 7.782 7.782 8.222 -0.440 RESID 23 (Y): N 121.877 121.877 121.688 0.189 RESID 23 (Y): HA 3.699 3.699 4.093 -0.394 RESID 23 (Y): CA 63.376 63.376 62.215 1.161 RESID 23 (Y): CB 40.332 40.332 39.081 1.251 RESID 23 (Y): H 7.738 7.738 7.269 0.469 RESID 24 (R): N 111.739 111.739 117.398 -5.659 RESID 24 (R): HA 4.142 4.142 4.255 -0.113 RESID 24 (R): CA 57.874 57.874 57.111 0.763 RESID 24 (R): CB 29.799 29.799 29.625 0.174 RESID 24 (R): H 8.577 8.577 8.703 -0.126 RESID 25 (N): N 113.359 113.359 117.587 -4.228 RESID 25 (N): HA 5.020 5.020 4.765 0.255 RESID 25 (N): CA 53.315 53.315 54.467 -1.151 RESID 25 (N): CB 40.874 40.874 40.216 0.658 RESID 25 (N): H 7.711 7.711 7.635 0.076 RESID 26 (D): N 120.181 120.181 119.796 0.385 RESID 26 (D): HA 4.931 4.931 4.878 0.053 RESID 26 (D): CA 53.596 53.596 52.576 1.020 RESID 26 (D): CB 43.635 43.635 43.080 0.555 RESID 26 (D): H 7.424 7.424 7.742 -0.318 RESID 27 (E): N 126.678 126.678 126.000 0.678 RESID 27 (E): HA 3.802 3.802 3.878 -0.076 RESID 27 (E): CA 59.190 59.190 59.799 -0.609 RESID 27 (E): CB 29.759 29.759 29.264 0.495 RESID 27 (E): H 9.073 9.073 8.865 0.208 RESID 28 (H): N 118.927 118.927 117.888 1.039 RESID 28 (H): HA 4.411 4.411 4.326 0.085 RESID 28 (H): CA 58.777 58.777 58.434 0.343 RESID 28 (H): CB 27.817 27.817 29.555 -1.738 RESID 28 (H): H 8.585 8.585 8.650 -0.065 RESID 29 (V): N 120.860 120.860 118.410 2.450 RESID 29 (V): HA 3.440 3.440 3.790 -0.350 RESID 29 (V): CA 66.677 66.677 65.971 0.706 RESID 29 (V): CB 31.504 31.504 31.632 -0.128 RESID 29 (V): H 7.811 7.811 7.435 0.376 RESID 30 (R): N 119.042 119.042 120.159 -1.117 RESID 30 (R): HA 3.876 3.876 3.848 0.028 RESID 30 (R): CA 60.274 60.274 59.961 0.313 RESID 30 (R): CB 30.055 30.055 29.748 0.306 RESID 30 (R): H 7.919 7.919 7.864 0.055 RESID 31 (K): N 116.630 116.630 118.625 -1.995 RESID 31 (K): HA 4.126 4.126 4.062 0.064 RESID 31 (K): CA 59.585 59.585 59.330 0.255 RESID 31 (K): CB 32.463 32.463 31.790 0.673 RESID 31 (K): H 7.583 7.583 7.699 -0.116 RESID 32 (V): N 118.507 118.507 120.553 -2.046 RESID 32 (V): HA 3.785 3.785 3.842 -0.057 RESID 32 (V): CA 66.099 66.099 65.535 0.564 RESID 32 (V): CB 32.270 32.270 31.662 0.608 RESID 32 (V): H 7.576 7.576 7.463 0.113 RESID 33 (F): N 120.874 120.874 119.985 0.889 RESID 33 (F): HA 4.276 4.276 4.158 0.118 RESID 33 (F): CA 61.515 61.515 61.853 -0.339 RESID 33 (F): CB 39.353 39.353 39.278 0.075 RESID 33 (F): H 9.246 9.246 8.964 0.282 RESID 34 (D): N 119.331 119.331 120.452 -1.121 RESID 34 (D): HA 4.528 4.528 4.444 0.084 RESID 34 (D): CA 58.608 58.608 58.100 0.508 RESID 34 (D): CB 39.921 39.921 40.791 -0.870 RESID 34 (D): H 9.507 9.507 8.599 0.908 RESID 35 (E): N 118.378 118.378 119.595 -1.217 RESID 35 (E): HA 4.201 4.201 4.110 0.091 RESID 35 (E): CA 59.722 59.722 59.054 0.668 RESID 35 (E): CB 29.559 29.559 29.467 0.092 RESID 35 (E): H 7.334 7.334 7.677 -0.343 RESID 36 (I): N 119.241 119.241 120.777 -1.536 RESID 36 (I): HA 3.443 3.443 3.547 -0.104 RESID 36 (I): CA 66.761 66.761 65.422 1.339 RESID 36 (I): CB 38.452 38.452 37.524 0.928 RESID 36 (I): H 8.054 8.054 7.959 0.095 RESID 37 (Q): N 117.541 117.541 118.646 -1.105 RESID 37 (Q): HA 4.405 4.405 3.898 0.507 RESID 37 (Q): CA 60.016 60.016 59.107 0.909 RESID 37 (Q): CB 28.383 28.383 28.645 -0.262 RESID 37 (Q): H 8.517 8.517 8.048 0.469 RESID 38 (Q): N 113.900 113.900 118.321 -4.421 RESID 38 (Q): HA 4.244 4.244 4.120 0.124 RESID 38 (Q): CA 58.522 58.522 58.327 0.195 RESID 38 (Q): CB 30.195 30.195 28.735 1.460 RESID 38 (Q): H 8.023 8.023 7.592 0.431 RESID 39 (K): N 117.850 117.850 119.788 -1.938 RESID 39 (K): HA 4.156 4.156 3.922 0.234 RESID 39 (K): CA 58.883 58.883 59.042 -0.159 RESID 39 (K): CB 32.919 32.919 32.077 0.842 RESID 39 (K): H 8.480 8.480 8.262 0.218 RESID 40 (L): N 114.726 114.726 115.733 -1.007 RESID 40 (L): HA 4.183 4.183 4.433 -0.250 RESID 40 (L): CA 54.230 54.230 54.074 0.156 RESID 40 (L): CB 41.789 41.789 42.580 -0.791 RESID 40 (L): H 8.427 8.427 7.932 0.495 RESID 41 (H): N 115.299 115.299 114.097 1.202 RESID 41 (H): HA 2.445 2.445 3.225 -0.780 RESID 41 (H): CA 53.723 53.723 56.618 -2.895 RESID 41 (H): CB 25.218 25.218 25.640 -0.422 RESID 41 (H): H 7.466 7.466 7.404 0.062 RESID 42 (C): N 116.999 116.999 111.419 5.580 RESID 42 (C): HA 5.064 5.064 4.991 0.073 RESID 42 (C): CA 53.833 53.833 56.425 -2.592 RESID 42 (C): CB 47.778 47.778 31.392 16.386 RESID 42 (C): H 8.205 8.205 8.014 0.191 RESID 43 (C): N 117.175 117.175 120.417 -3.242 RESID 43 (C): HA 5.142 5.142 5.210 -0.068 RESID 43 (C): CA 54.441 54.441 58.402 -3.961 RESID 43 (C): CB 42.928 42.928 30.218 12.710 RESID 43 (C): H 9.131 9.131 8.245 0.886 RESID 44 (G): N 113.879 113.879 112.682 1.197 RESID 44 (G): CA 43.550 43.550 45.783 -2.233 RESID 44 (G): H 8.913 8.913 8.751 0.162 RESID 45 (A): N 122.305 122.305 122.887 -0.582 RESID 45 (A): HA 4.524 4.524 4.263 0.261 RESID 45 (A): CA 53.824 53.824 54.805 -0.981 RESID 45 (A): CB 18.722 18.722 20.089 -1.367 RESID 45 (A): H 9.057 9.057 8.106 0.951 RESID 46 (D): N 119.678 119.678 114.850 4.828 RESID 46 (D): HA 4.613 4.613 4.970 -0.357 RESID 46 (D): CA 57.097 57.097 54.546 2.551 RESID 46 (D): CB 42.478 42.478 43.350 -0.872 RESID 46 (D): H 9.741 9.741 8.036 1.705 RESID 47 (S): N 112.389 112.389 112.823 -0.434 RESID 47 (S): HA 4.654 4.654 4.911 -0.257 RESID 47 (S): CA 57.626 57.626 56.972 0.654 RESID 47 (S): CB 64.037 64.037 64.555 -0.518 RESID 47 (S): H 7.798 7.798 7.551 0.247 RESID 48 (P): HA 4.145 4.145 4.501 -0.356 RESID 48 (P): CA 65.130 65.130 64.532 0.598 RESID 48 (P): CB 32.347 32.347 31.950 0.397 RESID 49 (K): N 115.074 115.074 116.264 -1.190 RESID 49 (K): HA 4.217 4.217 4.140 0.077 RESID 49 (K): CA 57.299 57.299 58.037 -0.738 RESID 49 (K): CB 30.913 30.913 30.902 0.011 RESID 49 (K): H 8.151 8.151 8.071 0.080 RESID 50 (D): N 122.818 122.818 119.233 3.585 RESID 50 (D): HA 4.312 4.312 4.266 0.046 RESID 50 (D): CA 57.249 57.249 56.679 0.570 RESID 50 (D): CB 41.481 41.481 40.323 1.158 RESID 50 (D): H 8.149 8.149 7.760 0.389 RESID 51 (Y): N 114.312 114.312 116.208 -1.896 RESID 51 (Y): HA 4.376 4.376 4.353 0.023 RESID 51 (Y): CA 58.836 58.836 59.217 -0.381 RESID 51 (Y): CB 38.904 38.904 39.520 -0.616 RESID 51 (Y): H 7.260 7.260 7.381 -0.121 RESID 52 (G): N 109.793 109.793 107.571 2.222 RESID 52 (G): CA 45.839 45.839 45.533 0.306 RESID 52 (G): H 7.967 7.967 7.602 0.365 RESID 53 (E): N 123.571 123.571 122.802 0.769 RESID 53 (E): HA 4.202 4.202 4.561 -0.359 RESID 53 (E): CA 57.105 57.105 56.197 0.908 RESID 53 (E): CB 30.020 30.020 29.993 0.027 RESID 53 (E): H 8.788 8.788 8.596 0.192 RESID 54 (N): N 115.160 115.160 119.053 -3.893 RESID 54 (N): HA 5.222 5.222 4.954 0.268 RESID 54 (N): CA 50.964 50.964 52.297 -1.333 RESID 54 (N): CB 40.400 40.400 39.510 0.890 RESID 54 (N): H 7.853 7.853 8.427 -0.574 RESID 55 (P): HA 4.045 4.045 4.330 -0.285 RESID 55 (P): CA 61.288 61.288 61.561 -0.273 RESID 55 (P): CB 30.671 30.671 31.346 -0.675 RESID 56 (P): HA 4.533 4.533 4.341 0.192 RESID 56 (P): CA 61.694 61.694 62.184 -0.490 RESID 56 (P): CB 33.457 33.457 32.423 1.034 RESID 57 (T): N 116.449 116.449 113.933 2.516 RESID 57 (T): HA 3.832 3.832 3.966 -0.134 RESID 57 (T): CA 65.318 65.318 64.971 0.347 RESID 57 (T): CB 68.433 68.433 68.686 -0.253 RESID 57 (T): H 8.894 8.894 8.737 0.157 RESID 58 (S): N 113.767 113.767 116.094 -2.327 RESID 58 (S): HA 4.409 4.409 4.431 -0.022 RESID 58 (S): CA 59.123 59.123 60.829 -1.706 RESID 58 (S): CB 62.669 62.669 62.433 0.236 RESID 58 (S): H 7.839 7.839 8.440 -0.601 RESID 59 (C): N 117.062 117.062 121.414 -4.352 RESID 59 (C): HA 4.782 4.782 4.383 0.399 RESID 59 (C): CA 60.912 60.912 59.717 1.195 RESID 59 (C): CB 45.817 45.817 26.367 19.450 RESID 59 (C): H 7.397 7.397 7.828 -0.431 RESID 60 (S): N 112.368 112.368 112.213 0.155 RESID 60 (S): HA 4.258 4.258 4.585 -0.327 RESID 60 (S): CA 56.925 56.925 56.435 0.490 RESID 60 (S): CB 67.049 67.049 66.260 0.789 RESID 60 (S): H 7.486 7.486 7.196 0.290 RESID 61 (K): N 120.402 120.402 122.792 -2.390 RESID 61 (K): HA 4.391 4.391 4.612 -0.221 RESID 61 (K): CA 56.317 56.317 57.217 -0.900 RESID 61 (K): CB 35.944 35.944 35.289 0.655 RESID 61 (K): H 7.918 7.918 8.277 -0.359 RESID 62 (D): N 128.253 128.253 124.755 3.498 RESID 62 (D): HA 4.280 4.280 4.345 -0.065 RESID 62 (D): CA 55.699 55.699 55.122 0.577 RESID 62 (D): CB 39.522 39.522 40.227 -0.705 RESID 62 (D): H 9.517 9.517 8.968 0.549 RESID 63 (G): N 103.421 103.421 104.553 -1.132 RESID 63 (G): CA 45.202 45.202 45.331 -0.129 RESID 63 (G): H 8.597 8.597 8.467 0.130 RESID 64 (V): N 122.304 122.304 119.260 3.044 RESID 64 (V): HA 4.059 4.059 4.277 -0.218 RESID 64 (V): CA 61.642 61.642 60.615 1.027 RESID 64 (V): CB 33.283 33.283 35.564 -2.281 RESID 64 (V): H 7.630 7.630 7.234 0.396 RESID 65 (Q): N 126.376 126.376 123.908 2.468 RESID 65 (Q): HA 4.123 4.123 4.244 -0.121 RESID 65 (Q): CA 54.984 54.984 54.307 0.677 RESID 65 (Q): CB 30.137 30.137 31.084 -0.947 RESID 65 (Q): H 8.366 8.366 8.372 -0.006 RESID 66 (F): N 126.770 126.770 125.465 1.305 RESID 66 (F): HA 4.925 4.925 4.596 0.329 RESID 66 (F): CA 55.442 55.442 56.923 -1.481 RESID 66 (F): CB 37.592 37.592 38.330 -0.738 RESID 66 (F): H 8.606 8.606 8.090 0.516 RESID 67 (T): N 110.796 110.796 113.770 -2.974 RESID 67 (T): HA 4.378 4.378 4.457 -0.079 RESID 67 (T): CA 62.290 62.290 61.832 0.458 RESID 67 (T): CB 69.730 69.730 68.835 0.895 RESID 67 (T): H 8.105 8.105 8.700 -0.595 RESID 68 (E): N 122.415 122.415 121.830 0.585 RESID 68 (E): HA 4.636 4.636 4.694 -0.058 RESID 68 (E): CA 55.269 55.269 54.797 0.472 RESID 68 (E): CB 32.089 32.089 33.326 -1.237 RESID 68 (E): H 8.171 8.171 7.992 0.179 RESID 69 (G): N 109.155 109.155 107.516 1.639 RESID 69 (G): CA 44.361 44.361 43.962 0.399 RESID 69 (G): H 8.870 8.870 8.514 0.356 RESID 70 (C): N 116.376 116.376 117.581 -1.205 RESID 70 (C): HA 4.445 4.445 4.708 -0.263 RESID 70 (C): CA 56.449 56.449 59.597 -3.148 RESID 70 (C): CB 41.791 41.791 28.555 13.236 RESID 70 (C): H 8.335 8.335 8.220 0.115 RESID 71 (I): N 121.812 121.812 121.028 0.784 RESID 71 (I): HA 3.519 3.519 3.586 -0.067 RESID 71 (I): CA 66.807 66.807 66.036 0.771 RESID 71 (I): CB 36.826 36.826 37.624 -0.798 RESID 71 (I): H 9.129 9.129 8.491 0.638 RESID 72 (K): N 121.424 121.424 118.314 3.110 RESID 72 (K): HA 4.015 4.015 4.167 -0.152 RESID 72 (K): CA 59.203 59.203 59.061 0.142 RESID 72 (K): CB 32.083 32.083 32.080 0.003 RESID 72 (K): H 8.179 8.179 8.433 -0.254 RESID 73 (K): N 115.131 115.131 120.371 -5.240 RESID 73 (K): HA 4.183 4.183 4.127 0.056 RESID 73 (K): CA 57.742 57.742 59.107 -1.365 RESID 73 (K): CB 32.182 32.182 32.257 -0.075 RESID 73 (K): H 7.287 7.287 7.651 -0.364 RESID 74 (V): N 117.637 117.637 115.394 2.243 RESID 74 (V): HA 3.632 3.632 3.661 -0.029 RESID 74 (V): CA 65.939 65.939 66.181 -0.242 RESID 74 (V): CB 31.432 31.432 31.111 0.321 RESID 74 (V): H 8.398 8.398 8.497 -0.099 RESID 75 (S): N 117.090 117.090 116.287 0.803 RESID 75 (S): HA 4.144 4.144 4.149 -0.005 RESID 75 (S): CA 61.816 61.816 60.796 1.020 RESID 75 (S): CB 62.840 62.840 62.608 0.232 RESID 75 (S): H 8.249 8.249 7.804 0.445 RESID 76 (D): N 121.102 121.102 123.015 -1.913 RESID 76 (D): HA 4.476 4.476 4.368 0.108 RESID 76 (D): CA 56.417 56.417 57.315 -0.898 RESID 76 (D): CB 40.436 40.436 40.857 -0.421 RESID 76 (D): H 8.240 8.240 7.687 0.553 RESID 77 (L): N 119.967 119.967 116.309 3.658 RESID 77 (L): HA 4.211 4.211 4.198 0.013 RESID 77 (L): CA 56.660 56.660 57.660 -1.000 RESID 77 (L): CB 42.216 42.216 41.792 0.423 RESID 77 (L): H 7.728 7.728 7.559 0.169 RESID 78 (S): N 113.729 113.729 114.441 -0.712 RESID 78 (S): HA 4.379 4.379 4.276 0.103 RESID 78 (S): CA 59.286 59.286 60.725 -1.439 RESID 78 (S): CB 63.761 63.761 63.530 0.231 RESID 78 (S): H 7.873 7.873 7.546 0.327 RESID 79 (K): N 121.616 121.616 119.615 2.001 RESID 79 (K): HA 4.288 4.288 4.254 0.034 RESID 79 (K): CA 56.416 56.416 57.010 -0.594 RESID 79 (K): CB 32.842 32.842 32.648 0.195 RESID 79 (K): H 7.741 7.741 7.996 -0.255 RESID 80 (A): N 124.562 124.562 123.063 1.499 RESID 80 (A): HA 4.274 4.274 4.292 -0.018 RESID 80 (A): CA 52.613 52.613 52.286 0.327 RESID 80 (A): CB 19.270 19.270 19.856 -0.586 RESID 80 (A): H 8.044 8.044 7.470 0.574 N HA C CA CB H RESID 3 (N): 2.383 -0.008 ----- 0.813 -0.913 0.924 RESID 4 (E): 1.832 0.168 ----- -0.992 1.748 -0.311 RESID 5 (K): 2.845 -0.128 ----- -0.016 -0.692 0.277 RESID 6 (P): ----- -0.192 ----- 0.885 -0.553 ----- RESID 7 (K): 1.446 -0.310 ----- 0.585 0.511 0.149 RESID 8 (V): -2.037 -0.464 ----- 1.987 -2.195 -0.474 RESID 9 (K): 1.744 -0.145 ----- -0.622 0.526 -0.161 RESID 10 (K): 4.638 -0.181 ----- 0.376 1.397 0.069 RESID 11 (H): -1.420 0.202 ----- -1.365 -0.242 0.648 RESID 12 (I): 3.185 0.123 ----- -2.037 0.816 0.638 RESID 13 (T): 2.681 -0.005 ----- -1.294 0.588 -0.073 RESID 14 (S): -0.114 -0.051 ----- -0.856 0.460 0.330 RESID 15 (A): -0.144 -0.087 ----- -0.156 0.388 0.300 RESID 16 (L): -3.289 -0.196 ----- -0.009 -0.336 0.171 RESID 17 (K): -0.089 -0.078 ----- -1.083 -0.150 -0.075 RESID 18 (K): -0.873 -0.039 ----- -0.224 -0.224 0.089 RESID 19 (L): -3.566 0.193 ----- -0.368 -0.058 0.023 RESID 20 (V): 3.380 0.105 ----- 0.884 -0.804 0.096 RESID 21 (D): -0.872 -0.004 ----- 0.307 -0.079 0.121 RESID 22 (K): -1.096 0.031 ----- 1.024 1.935 -0.440 RESID 23 (Y): 0.189 -0.394 ----- 1.161 1.251 0.469 RESID 24 (R): -5.659 -0.113 ----- 0.763 0.174 -0.126 RESID 25 (N): -4.228 0.255 ----- -1.151 0.658 0.076 RESID 26 (D): 0.385 0.053 ----- 1.020 0.555 -0.318 RESID 27 (E): 0.678 -0.076 ----- -0.609 0.495 0.208 RESID 28 (H): 1.039 0.085 ----- 0.343 -1.738 -0.065 RESID 29 (V): 2.450 -0.350 ----- 0.706 -0.128 0.376 RESID 30 (R): -1.117 0.028 ----- 0.313 0.306 0.055 RESID 31 (K): -1.995 0.064 ----- 0.255 0.673 -0.116 RESID 32 (V): -2.046 -0.057 ----- 0.564 0.608 0.113 RESID 33 (F): 0.889 0.118 ----- -0.339 0.075 0.282 RESID 34 (D): -1.121 0.084 ----- 0.508 -0.870 0.908 RESID 35 (E): -1.217 0.091 ----- 0.668 0.092 -0.343 RESID 36 (I): -1.536 -0.104 ----- 1.339 0.928 0.095 RESID 37 (Q): -1.105 0.507 ----- 0.909 -0.262 0.469 RESID 38 (Q): -4.421 0.124 ----- 0.195 1.460 0.431 RESID 39 (K): -1.938 0.234 ----- -0.159 0.842 0.218 RESID 40 (L): -1.007 -0.250 ----- 0.156 -0.791 0.495 RESID 41 (H): 1.202 -0.780 ----- -2.895 -0.422 0.062 RESID 42 (C): 5.580 0.073 ----- -2.592 16.386 0.191 RESID 43 (C): -3.242 -0.068 ----- -3.961 12.710 0.886 RESID 44 (G): 1.197 ----- ----- -2.233 ----- 0.162 RESID 45 (A): -0.582 0.261 ----- -0.981 -1.367 0.951 RESID 46 (D): 4.828 -0.357 ----- 2.551 -0.872 1.705 RESID 47 (S): -0.434 -0.257 ----- 0.654 -0.518 0.247 RESID 48 (P): ----- -0.356 ----- 0.598 0.397 ----- RESID 49 (K): -1.190 0.077 ----- -0.738 0.011 0.080 RESID 50 (D): 3.585 0.046 ----- 0.570 1.158 0.389 RESID 51 (Y): -1.896 0.023 ----- -0.381 -0.616 -0.121 RESID 52 (G): 2.222 ----- ----- 0.306 ----- 0.365 RESID 53 (E): 0.769 -0.359 ----- 0.908 0.027 0.192 RESID 54 (N): -3.893 0.268 ----- -1.333 0.890 -0.574 RESID 55 (P): ----- -0.285 ----- -0.273 -0.675 ----- RESID 56 (P): ----- 0.192 ----- -0.490 1.034 ----- RESID 57 (T): 2.516 -0.134 ----- 0.347 -0.253 0.157 RESID 58 (S): -2.327 -0.022 ----- -1.706 0.236 -0.601 RESID 59 (C): -4.352 0.399 ----- 1.195 19.450 -0.431 RESID 60 (S): 0.155 -0.327 ----- 0.490 0.789 0.290 RESID 61 (K): -2.390 -0.221 ----- -0.900 0.655 -0.359 RESID 62 (D): 3.498 -0.065 ----- 0.577 -0.705 0.549 RESID 63 (G): -1.132 ----- ----- -0.129 ----- 0.130 RESID 64 (V): 3.044 -0.218 ----- 1.027 -2.281 0.396 RESID 65 (Q): 2.468 -0.121 ----- 0.677 -0.947 -0.006 RESID 66 (F): 1.305 0.329 ----- -1.481 -0.738 0.516 RESID 67 (T): -2.974 -0.079 ----- 0.458 0.895 -0.595 RESID 68 (E): 0.585 -0.058 ----- 0.472 -1.237 0.179 RESID 69 (G): 1.639 ----- ----- 0.399 ----- 0.356 RESID 70 (C): -1.205 -0.263 ----- -3.148 13.236 0.115 RESID 71 (I): 0.784 -0.067 ----- 0.771 -0.798 0.638 RESID 72 (K): 3.110 -0.152 ----- 0.142 0.003 -0.254 RESID 73 (K): -5.240 0.056 ----- -1.365 -0.075 -0.364 RESID 74 (V): 2.243 -0.029 ----- -0.242 0.321 -0.099 RESID 75 (S): 0.803 -0.005 ----- 1.020 0.232 0.445 RESID 76 (D): -1.913 0.108 ----- -0.898 -0.421 0.553 RESID 77 (L): 3.658 0.013 ----- -1.000 0.423 0.169 RESID 78 (S): -0.712 0.103 ----- -1.439 0.231 0.327 RESID 79 (K): 2.001 0.034 ----- -0.594 0.195 -0.255 RESID 80 (A): 1.499 -0.018 ----- 0.327 -0.586 0.574 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 75 Average Difference: -0.079 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 83 Average Difference: 0.043 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 79 Average Difference: 0.140 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 3.713 ppm Count: 75 Average Difference: -0.830 +/- 3.643 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 75 Average Difference: -0.168 +/- 0.401 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.655 -2.001 RESID 2 (S): HA 4.496 4.496 4.442 0.053 RESID 2 (S): CA 58.438 58.438 57.736 0.702 RESID 2 (S): CB 63.859 63.859 63.997 -0.138 RESID 2 (S): H 8.716 8.716 8.201 0.515 RESID 3 (N): N 120.885 120.885 118.361 2.524 RESID 3 (N): HA 4.728 4.728 4.820 -0.092 RESID 3 (N): CA 53.319 53.319 52.294 1.025 RESID 3 (N): CB 38.647 38.647 37.954 0.693 RESID 3 (N): H 8.703 8.703 8.639 0.064 RESID 4 (E): N 120.920 120.920 118.940 1.980 RESID 4 (E): HA 4.272 4.272 4.512 -0.240 RESID 4 (E): CA 56.434 56.434 55.816 0.618 RESID 4 (E): CB 30.469 30.469 28.378 2.091 RESID 4 (E): H 8.261 8.261 8.829 -0.568 RESID 5 (K): N 124.113 124.113 122.678 1.435 RESID 5 (K): HA 4.548 4.548 4.625 -0.077 RESID 5 (K): CA 54.630 54.630 54.286 0.344 RESID 5 (K): CB 32.094 32.094 32.572 -0.478 RESID 5 (K): H 8.452 8.452 7.890 0.562 RESID 6 (P): HA 4.382 4.382 4.581 -0.199 RESID 6 (P): CA 63.366 63.366 62.427 0.939 RESID 6 (P): CB 32.133 32.133 33.136 -1.003 RESID 7 (K): N 121.721 121.721 120.170 1.551 RESID 7 (K): HA 4.282 4.282 4.611 -0.329 RESID 7 (K): CA 56.580 56.580 55.407 1.173 RESID 7 (K): CB 32.989 32.989 33.299 -0.310 RESID 7 (K): H 8.449 8.449 8.337 0.112 RESID 8 (V): N 121.294 121.294 124.635 -3.341 RESID 8 (V): HA 4.030 4.030 4.187 -0.157 RESID 8 (V): CA 62.751 62.751 59.388 3.363 RESID 8 (V): CB 32.778 32.778 34.221 -1.443 RESID 8 (V): H 8.062 8.062 8.640 -0.578 RESID 9 (K): N 125.108 125.108 125.671 -0.563 RESID 9 (K): HA 4.201 4.201 4.026 0.175 RESID 9 (K): CA 57.275 57.275 58.805 -1.530 RESID 9 (K): CB 32.882 32.882 31.981 0.901 RESID 9 (K): H 8.429 8.429 8.705 -0.276 RESID 10 (K): N 122.428 122.428 116.948 5.480 RESID 10 (K): HA 4.200 4.200 4.327 -0.127 RESID 10 (K): CA 57.424 57.424 57.345 0.079 RESID 10 (K): CB 32.908 32.908 32.364 0.544 RESID 10 (K): H 8.322 8.322 8.053 0.269 RESID 11 (H): N 119.909 119.909 119.785 0.124 RESID 11 (H): HA 4.611 4.611 4.370 0.241 RESID 11 (H): CA 56.994 56.994 57.881 -0.887 RESID 11 (H): CB 29.609 29.609 29.683 -0.074 RESID 11 (H): H 8.402 8.402 7.532 0.870 RESID 12 (I): N 121.819 121.819 120.344 1.475 RESID 12 (I): HA 3.859 3.859 3.623 0.236 RESID 12 (I): CA 63.365 63.365 65.870 -2.505 RESID 12 (I): CB 38.355 38.355 37.687 0.668 RESID 12 (I): H 8.152 8.152 7.858 0.294 RESID 13 (T): N 116.420 116.420 113.720 2.700 RESID 13 (T): HA 3.933 3.933 3.953 -0.020 RESID 13 (T): CA 64.847 64.847 66.348 -1.501 RESID 13 (T): CB 68.899 68.899 68.458 0.441 RESID 13 (T): H 8.095 8.095 7.957 0.138 RESID 14 (S): N 116.367 116.367 117.699 -1.332 RESID 14 (S): HA 4.230 4.230 4.159 0.071 RESID 14 (S): CA 60.111 60.111 61.605 -1.494 RESID 14 (S): CB 63.317 63.317 63.240 0.077 RESID 14 (S): H 8.111 8.111 7.569 0.542 RESID 15 (A): N 124.756 124.756 125.167 -0.411 RESID 15 (A): HA 4.130 4.130 4.031 0.099 RESID 15 (A): CA 54.838 54.838 55.061 -0.223 RESID 15 (A): CB 18.765 18.765 18.344 0.421 RESID 15 (A): H 8.248 8.248 8.467 -0.219 RESID 16 (L): N 116.067 116.067 118.999 -2.932 RESID 16 (L): HA 4.039 4.039 4.095 -0.056 RESID 16 (L): CA 57.875 57.875 58.805 -0.930 RESID 16 (L): CB 41.392 41.392 41.622 -0.230 RESID 16 (L): H 8.188 8.188 8.207 -0.019 RESID 17 (K): N 119.021 119.021 116.399 2.622 RESID 17 (K): HA 3.829 3.829 3.898 -0.069 RESID 17 (K): CA 58.926 58.926 59.737 -0.811 RESID 17 (K): CB 31.963 31.963 31.941 0.022 RESID 17 (K): H 7.870 7.870 8.023 -0.153 RESID 18 (K): N 117.677 117.677 119.285 -1.608 RESID 18 (K): HA 4.111 4.111 4.111 0.000 RESID 18 (K): CA 58.704 58.704 57.768 0.936 RESID 18 (K): CB 32.220 32.220 32.021 0.199 RESID 18 (K): H 7.598 7.598 7.528 0.070 RESID 19 (L): N 117.430 117.430 121.118 -3.688 RESID 19 (L): HA 4.075 4.075 3.901 0.174 RESID 19 (L): CA 57.521 57.521 58.082 -0.561 RESID 19 (L): CB 41.955 41.955 41.916 0.040 RESID 19 (L): H 7.594 7.594 8.151 -0.557 RESID 20 (V): N 118.252 118.252 115.225 3.027 RESID 20 (V): HA 3.363 3.363 3.325 0.038 RESID 20 (V): CA 66.046 66.046 64.460 1.586 RESID 20 (V): CB 31.156 31.156 31.816 -0.660 RESID 20 (V): H 7.662 7.662 7.557 0.105 RESID 21 (D): N 119.557 119.557 119.555 0.002 RESID 21 (D): HA 4.470 4.470 4.486 -0.016 RESID 21 (D): CA 56.646 56.646 56.165 0.481 RESID 21 (D): CB 40.915 40.915 41.100 -0.185 RESID 21 (D): H 7.645 7.645 7.561 0.084 RESID 22 (K): N 117.493 117.493 117.721 -0.228 RESID 22 (K): HA 4.555 4.555 4.451 0.104 RESID 22 (K): CA 56.271 56.271 55.118 1.153 RESID 22 (K): CB 33.805 33.805 32.032 1.773 RESID 22 (K): H 7.782 7.782 7.861 -0.079 RESID 23 (Y): N 121.877 121.877 121.081 0.796 RESID 23 (Y): HA 3.699 3.699 4.105 -0.406 RESID 23 (Y): CA 63.376 63.376 62.193 1.183 RESID 23 (Y): CB 40.332 40.332 39.003 1.329 RESID 23 (Y): H 7.738 7.738 7.247 0.491 RESID 24 (R): N 111.739 111.739 116.844 -5.105 RESID 24 (R): HA 4.142 4.142 4.360 -0.218 RESID 24 (R): CA 57.874 57.874 56.900 0.974 RESID 24 (R): CB 29.799 29.799 29.793 0.006 RESID 24 (R): H 8.577 8.577 8.672 -0.095 RESID 25 (N): N 113.359 113.359 117.085 -3.726 RESID 25 (N): HA 5.020 5.020 4.790 0.230 RESID 25 (N): CA 53.315 53.315 54.398 -1.083 RESID 25 (N): CB 40.874 40.874 40.639 0.235 RESID 25 (N): H 7.711 7.711 7.645 0.066 RESID 26 (D): N 120.181 120.181 120.409 -0.228 RESID 26 (D): HA 4.931 4.931 4.856 0.075 RESID 26 (D): CA 53.596 53.596 53.185 0.411 RESID 26 (D): CB 43.635 43.635 42.874 0.760 RESID 26 (D): H 7.424 7.424 7.956 -0.532 RESID 27 (E): N 126.678 126.678 125.844 0.834 RESID 27 (E): HA 3.802 3.802 3.882 -0.080 RESID 27 (E): CA 59.190 59.190 59.757 -0.567 RESID 27 (E): CB 29.759 29.759 29.361 0.398 RESID 27 (E): H 9.073 9.073 8.887 0.186 RESID 28 (H): N 118.927 118.927 118.095 0.832 RESID 28 (H): HA 4.411 4.411 4.360 0.051 RESID 28 (H): CA 58.777 58.777 57.971 0.806 RESID 28 (H): CB 27.817 27.817 29.693 -1.876 RESID 28 (H): H 8.585 8.585 8.454 0.131 RESID 29 (V): N 120.860 120.860 118.697 2.163 RESID 29 (V): HA 3.440 3.440 3.767 -0.327 RESID 29 (V): CA 66.677 66.677 65.998 0.679 RESID 29 (V): CB 31.504 31.504 31.303 0.201 RESID 29 (V): H 7.811 7.811 7.397 0.414 RESID 30 (R): N 119.042 119.042 119.852 -0.810 RESID 30 (R): HA 3.876 3.876 3.571 0.305 RESID 30 (R): CA 60.274 60.274 59.773 0.501 RESID 30 (R): CB 30.055 30.055 29.458 0.597 RESID 30 (R): H 7.919 7.919 7.374 0.545 RESID 31 (K): N 116.630 116.630 118.651 -2.021 RESID 31 (K): HA 4.126 4.126 4.086 0.040 RESID 31 (K): CA 59.585 59.585 59.444 0.141 RESID 31 (K): CB 32.463 32.463 31.784 0.679 RESID 31 (K): H 7.583 7.583 7.519 0.064 RESID 32 (V): N 118.507 118.507 120.546 -2.039 RESID 32 (V): HA 3.785 3.785 4.142 -0.357 RESID 32 (V): CA 66.099 66.099 66.514 -0.415 RESID 32 (V): CB 32.270 32.270 31.776 0.493 RESID 32 (V): H 7.576 7.576 7.402 0.174 RESID 33 (F): N 120.874 120.874 119.898 0.976 RESID 33 (F): HA 4.276 4.276 4.249 0.027 RESID 33 (F): CA 61.515 61.515 61.229 0.286 RESID 33 (F): CB 39.353 39.353 39.193 0.160 RESID 33 (F): H 9.246 9.246 8.870 0.376 RESID 34 (D): N 119.331 119.331 121.212 -1.881 RESID 34 (D): HA 4.528 4.528 4.420 0.108 RESID 34 (D): CA 58.608 58.608 57.831 0.777 RESID 34 (D): CB 39.921 39.921 40.973 -1.052 RESID 34 (D): H 9.507 9.507 8.500 1.007 RESID 35 (E): N 118.378 118.378 119.378 -1.000 RESID 35 (E): HA 4.201 4.201 4.101 0.100 RESID 35 (E): CA 59.722 59.722 59.004 0.718 RESID 35 (E): CB 29.559 29.559 29.319 0.240 RESID 35 (E): H 7.334 7.334 7.639 -0.305 RESID 36 (I): N 119.241 119.241 121.562 -2.321 RESID 36 (I): HA 3.443 3.443 3.582 -0.139 RESID 36 (I): CA 66.761 66.761 64.954 1.807 RESID 36 (I): CB 38.452 38.452 37.619 0.833 RESID 36 (I): H 8.054 8.054 7.522 0.532 RESID 37 (Q): N 117.541 117.541 118.890 -1.349 RESID 37 (Q): HA 4.405 4.405 3.909 0.496 RESID 37 (Q): CA 60.016 60.016 59.147 0.869 RESID 37 (Q): CB 28.383 28.383 28.728 -0.345 RESID 37 (Q): H 8.517 8.517 8.199 0.318 RESID 38 (Q): N 113.900 113.900 118.290 -4.390 RESID 38 (Q): HA 4.244 4.244 4.136 0.108 RESID 38 (Q): CA 58.522 58.522 58.366 0.156 RESID 38 (Q): CB 30.195 30.195 28.716 1.479 RESID 38 (Q): H 8.023 8.023 7.763 0.260 RESID 39 (K): N 117.850 117.850 119.685 -1.835 RESID 39 (K): HA 4.156 4.156 3.883 0.273 RESID 39 (K): CA 58.883 58.883 59.038 -0.155 RESID 39 (K): CB 32.919 32.919 32.046 0.873 RESID 39 (K): H 8.480 8.480 8.203 0.277 RESID 40 (L): N 114.726 114.726 115.738 -1.012 RESID 40 (L): HA 4.183 4.183 4.347 -0.164 RESID 40 (L): CA 54.230 54.230 54.752 -0.522 RESID 40 (L): CB 41.789 41.789 42.652 -0.863 RESID 40 (L): H 8.427 8.427 7.868 0.559 RESID 41 (H): N 115.299 115.299 113.962 1.337 RESID 41 (H): HA 2.445 2.445 3.294 -0.849 RESID 41 (H): CA 53.723 53.723 56.311 -2.588 RESID 41 (H): CB 25.218 25.218 25.830 -0.612 RESID 41 (H): H 7.466 7.466 7.330 0.136 RESID 42 (C): N 116.999 116.999 110.867 6.132 RESID 42 (C): HA 5.064 5.064 5.216 -0.152 RESID 42 (C): CA 53.833 53.833 56.344 -2.511 RESID 42 (C): CB 47.778 47.778 31.403 16.375 RESID 42 (C): H 8.205 8.205 7.868 0.337 RESID 43 (C): N 117.175 117.175 120.159 -2.984 RESID 43 (C): HA 5.142 5.142 5.243 -0.101 RESID 43 (C): CA 54.441 54.441 58.327 -3.886 RESID 43 (C): CB 42.928 42.928 30.188 12.740 RESID 43 (C): H 9.131 9.131 8.298 0.833 RESID 44 (G): N 113.879 113.879 112.447 1.432 RESID 44 (G): CA 43.550 43.550 45.816 -2.266 RESID 44 (G): H 8.913 8.913 8.827 0.086 RESID 45 (A): N 122.305 122.305 123.027 -0.722 RESID 45 (A): HA 4.524 4.524 4.287 0.237 RESID 45 (A): CA 53.824 53.824 54.742 -0.918 RESID 45 (A): CB 18.722 18.722 20.137 -1.415 RESID 45 (A): H 9.057 9.057 8.043 1.014 RESID 46 (D): N 119.678 119.678 115.164 4.514 RESID 46 (D): HA 4.613 4.613 4.680 -0.067 RESID 46 (D): CA 57.097 57.097 55.197 1.899 RESID 46 (D): CB 42.478 42.478 43.297 -0.819 RESID 46 (D): H 9.741 9.741 8.351 1.390 RESID 47 (S): N 112.389 112.389 112.747 -0.358 RESID 47 (S): HA 4.654 4.654 4.901 -0.247 RESID 47 (S): CA 57.626 57.626 56.298 1.328 RESID 47 (S): CB 64.037 64.037 64.495 -0.458 RESID 47 (S): H 7.798 7.798 7.759 0.039 RESID 48 (P): HA 4.145 4.145 4.448 -0.303 RESID 48 (P): CA 65.130 65.130 64.176 0.954 RESID 48 (P): CB 32.347 32.347 32.064 0.283 RESID 49 (K): N 115.074 115.074 117.137 -2.063 RESID 49 (K): HA 4.217 4.217 4.191 0.026 RESID 49 (K): CA 57.299 57.299 57.782 -0.483 RESID 49 (K): CB 30.913 30.913 31.400 -0.487 RESID 49 (K): H 8.151 8.151 8.129 0.022 RESID 50 (D): N 122.818 122.818 119.241 3.577 RESID 50 (D): HA 4.312 4.312 4.332 -0.020 RESID 50 (D): CA 57.249 57.249 56.163 1.085 RESID 50 (D): CB 41.481 41.481 40.269 1.212 RESID 50 (D): H 8.149 8.149 7.734 0.415 RESID 51 (Y): N 114.312 114.312 117.118 -2.806 RESID 51 (Y): HA 4.376 4.376 4.318 0.058 RESID 51 (Y): CA 58.836 58.836 59.681 -0.845 RESID 51 (Y): CB 38.904 38.904 39.309 -0.405 RESID 51 (Y): H 7.260 7.260 7.398 -0.138 RESID 52 (G): N 109.793 109.793 105.634 4.159 RESID 52 (G): CA 45.839 45.839 45.332 0.507 RESID 52 (G): H 7.967 7.967 7.409 0.558 RESID 53 (E): N 123.571 123.571 123.399 0.172 RESID 53 (E): HA 4.202 4.202 4.511 -0.309 RESID 53 (E): CA 57.105 57.105 56.013 1.092 RESID 53 (E): CB 30.020 30.020 29.704 0.316 RESID 53 (E): H 8.788 8.788 8.728 0.060 RESID 54 (N): N 115.160 115.160 117.412 -2.252 RESID 54 (N): HA 5.222 5.222 4.881 0.341 RESID 54 (N): CA 50.964 50.964 51.291 -0.327 RESID 54 (N): CB 40.400 40.400 38.015 2.385 RESID 54 (N): H 7.853 7.853 8.045 -0.192 RESID 55 (P): HA 4.045 4.045 4.269 -0.224 RESID 55 (P): CA 61.288 61.288 61.773 -0.485 RESID 55 (P): CB 30.671 30.671 31.486 -0.815 RESID 56 (P): HA 4.533 4.533 4.310 0.223 RESID 56 (P): CA 61.694 61.694 62.129 -0.435 RESID 56 (P): CB 33.457 33.457 32.395 1.062 RESID 57 (T): N 116.449 116.449 114.516 1.933 RESID 57 (T): HA 3.832 3.832 3.864 -0.032 RESID 57 (T): CA 65.318 65.318 65.250 0.068 RESID 57 (T): CB 68.433 68.433 68.674 -0.241 RESID 57 (T): H 8.894 8.894 8.728 0.166 RESID 58 (S): N 113.767 113.767 115.418 -1.651 RESID 58 (S): HA 4.409 4.409 4.410 -0.001 RESID 58 (S): CA 59.123 59.123 60.601 -1.478 RESID 58 (S): CB 62.669 62.669 62.005 0.663 RESID 58 (S): H 7.839 7.839 8.209 -0.370 RESID 59 (C): N 117.062 117.062 121.198 -4.136 RESID 59 (C): HA 4.782 4.782 4.413 0.369 RESID 59 (C): CA 60.912 60.912 59.931 0.981 RESID 59 (C): CB 45.817 45.817 26.170 19.647 RESID 59 (C): H 7.397 7.397 7.855 -0.458 RESID 60 (S): N 112.368 112.368 113.058 -0.690 RESID 60 (S): HA 4.258 4.258 4.671 -0.413 RESID 60 (S): CA 56.925 56.925 56.281 0.644 RESID 60 (S): CB 67.049 67.049 66.085 0.964 RESID 60 (S): H 7.486 7.486 7.315 0.171 RESID 61 (K): N 120.402 120.402 121.975 -1.573 RESID 61 (K): HA 4.391 4.391 4.529 -0.138 RESID 61 (K): CA 56.317 56.317 57.108 -0.791 RESID 61 (K): CB 35.944 35.944 34.986 0.959 RESID 61 (K): H 7.918 7.918 8.443 -0.525 RESID 62 (D): N 128.253 128.253 124.719 3.534 RESID 62 (D): HA 4.280 4.280 4.362 -0.082 RESID 62 (D): CA 55.699 55.699 55.513 0.187 RESID 62 (D): CB 39.522 39.522 40.099 -0.577 RESID 62 (D): H 9.517 9.517 8.947 0.570 RESID 63 (G): N 103.421 103.421 103.939 -0.518 RESID 63 (G): CA 45.202 45.202 45.265 -0.063 RESID 63 (G): H 8.597 8.597 8.373 0.224 RESID 64 (V): N 122.304 122.304 118.421 3.883 RESID 64 (V): HA 4.059 4.059 4.357 -0.298 RESID 64 (V): CA 61.642 61.642 60.371 1.271 RESID 64 (V): CB 33.283 33.283 35.152 -1.869 RESID 64 (V): H 7.630 7.630 7.242 0.388 RESID 65 (Q): N 126.376 126.376 122.964 3.412 RESID 65 (Q): HA 4.123 4.123 4.462 -0.339 RESID 65 (Q): CA 54.984 54.984 54.158 0.826 RESID 65 (Q): CB 30.137 30.137 31.274 -1.137 RESID 65 (Q): H 8.366 8.366 8.258 0.108 RESID 66 (F): N 126.770 126.770 124.747 2.023 RESID 66 (F): HA 4.925 4.925 4.585 0.340 RESID 66 (F): CA 55.442 55.442 57.127 -1.685 RESID 66 (F): CB 37.592 37.592 38.867 -1.275 RESID 66 (F): H 8.606 8.606 8.069 0.537 RESID 67 (T): N 110.796 110.796 114.024 -3.228 RESID 67 (T): HA 4.378 4.378 4.407 -0.029 RESID 67 (T): CA 62.290 62.290 61.693 0.597 RESID 67 (T): CB 69.730 69.730 69.221 0.509 RESID 67 (T): H 8.105 8.105 8.620 -0.515 RESID 68 (E): N 122.415 122.415 121.465 0.950 RESID 68 (E): HA 4.636 4.636 4.649 -0.013 RESID 68 (E): CA 55.269 55.269 55.027 0.242 RESID 68 (E): CB 32.089 32.089 33.537 -1.448 RESID 68 (E): H 8.171 8.171 7.955 0.216 RESID 69 (G): N 109.155 109.155 107.760 1.395 RESID 69 (G): CA 44.361 44.361 45.113 -0.752 RESID 69 (G): H 8.870 8.870 8.478 0.392 RESID 70 (C): N 116.376 116.376 118.051 -1.675 RESID 70 (C): HA 4.445 4.445 4.745 -0.300 RESID 70 (C): CA 56.449 56.449 59.711 -3.262 RESID 70 (C): CB 41.791 41.791 28.683 13.108 RESID 70 (C): H 8.335 8.335 8.447 -0.112 RESID 71 (I): N 121.812 121.812 121.209 0.603 RESID 71 (I): HA 3.519 3.519 3.563 -0.044 RESID 71 (I): CA 66.807 66.807 66.240 0.567 RESID 71 (I): CB 36.826 36.826 37.690 -0.864 RESID 71 (I): H 9.129 9.129 8.646 0.483 RESID 72 (K): N 121.424 121.424 119.137 2.287 RESID 72 (K): HA 4.015 4.015 4.103 -0.088 RESID 72 (K): CA 59.203 59.203 59.510 -0.307 RESID 72 (K): CB 32.083 32.083 32.130 -0.047 RESID 72 (K): H 8.179 8.179 8.446 -0.267 RESID 73 (K): N 115.131 115.131 119.926 -4.795 RESID 73 (K): HA 4.183 4.183 4.092 0.091 RESID 73 (K): CA 57.742 57.742 59.364 -1.622 RESID 73 (K): CB 32.182 32.182 32.148 0.034 RESID 73 (K): H 7.287 7.287 7.792 -0.505 RESID 74 (V): N 117.637 117.637 116.309 1.328 RESID 74 (V): HA 3.632 3.632 3.647 -0.016 RESID 74 (V): CA 65.939 65.939 66.387 -0.448 RESID 74 (V): CB 31.432 31.432 30.720 0.712 RESID 74 (V): H 8.398 8.398 8.534 -0.136 RESID 75 (S): N 117.090 117.090 114.807 2.283 RESID 75 (S): HA 4.144 4.144 4.126 0.018 RESID 75 (S): CA 61.816 61.816 61.449 0.367 RESID 75 (S): CB 62.840 62.840 62.745 0.095 RESID 75 (S): H 8.249 8.249 7.621 0.628 RESID 76 (D): N 121.102 121.102 123.222 -2.120 RESID 76 (D): HA 4.476 4.476 4.422 0.054 RESID 76 (D): CA 56.417 56.417 57.407 -0.990 RESID 76 (D): CB 40.436 40.436 40.803 -0.367 RESID 76 (D): H 8.240 8.240 7.677 0.563 RESID 77 (L): N 119.967 119.967 117.436 2.531 RESID 77 (L): HA 4.211 4.211 4.158 0.053 RESID 77 (L): CA 56.660 56.660 57.746 -1.086 RESID 77 (L): CB 42.216 42.216 41.676 0.540 RESID 77 (L): H 7.728 7.728 7.877 -0.149 RESID 78 (S): N 113.729 113.729 113.678 0.051 RESID 78 (S): HA 4.379 4.379 4.378 0.001 RESID 78 (S): CA 59.286 59.286 60.701 -1.415 RESID 78 (S): CB 63.761 63.761 63.729 0.032 RESID 78 (S): H 7.873 7.873 7.535 0.338 RESID 79 (K): N 121.616 121.616 120.702 0.914 RESID 79 (K): HA 4.288 4.288 4.210 0.078 RESID 79 (K): CA 56.416 56.416 56.806 -0.390 RESID 79 (K): CB 32.842 32.842 33.209 -0.367 RESID 79 (K): H 7.741 7.741 7.793 -0.052 RESID 80 (A): N 124.562 124.562 122.467 2.095 RESID 80 (A): HA 4.274 4.274 4.144 0.131 RESID 80 (A): CA 52.613 52.613 53.379 -0.766 RESID 80 (A): CB 19.270 19.270 19.335 -0.065 RESID 80 (A): H 8.044 8.044 7.884 0.160 N HA C CA CB H RESID 3 (N): 2.524 -0.092 ----- 1.025 0.693 0.064 RESID 4 (E): 1.980 -0.240 ----- 0.618 2.091 -0.568 RESID 5 (K): 1.435 -0.077 ----- 0.344 -0.478 0.562 RESID 6 (P): ----- -0.199 ----- 0.939 -1.003 ----- RESID 7 (K): 1.551 -0.329 ----- 1.173 -0.310 0.112 RESID 8 (V): -3.341 -0.157 ----- 3.363 -1.443 -0.578 RESID 9 (K): -0.563 0.175 ----- -1.530 0.901 -0.276 RESID 10 (K): 5.480 -0.127 ----- 0.079 0.544 0.269 RESID 11 (H): 0.124 0.241 ----- -0.887 -0.074 0.870 RESID 12 (I): 1.475 0.236 ----- -2.505 0.668 0.294 RESID 13 (T): 2.700 -0.020 ----- -1.501 0.441 0.138 RESID 14 (S): -1.332 0.071 ----- -1.494 0.077 0.542 RESID 15 (A): -0.411 0.099 ----- -0.223 0.421 -0.219 RESID 16 (L): -2.932 -0.056 ----- -0.930 -0.230 -0.019 RESID 17 (K): 2.622 -0.069 ----- -0.811 0.022 -0.153 RESID 18 (K): -1.608 0.000 ----- 0.936 0.199 0.070 RESID 19 (L): -3.688 0.174 ----- -0.561 0.040 -0.557 RESID 20 (V): 3.027 0.038 ----- 1.586 -0.660 0.105 RESID 21 (D): 0.002 -0.016 ----- 0.481 -0.185 0.084 RESID 22 (K): -0.228 0.104 ----- 1.153 1.773 -0.079 RESID 23 (Y): 0.796 -0.406 ----- 1.183 1.329 0.491 RESID 24 (R): -5.105 -0.218 ----- 0.974 0.006 -0.095 RESID 25 (N): -3.726 0.230 ----- -1.083 0.235 0.066 RESID 26 (D): -0.228 0.075 ----- 0.411 0.760 -0.532 RESID 27 (E): 0.834 -0.080 ----- -0.567 0.398 0.186 RESID 28 (H): 0.832 0.051 ----- 0.806 -1.876 0.131 RESID 29 (V): 2.163 -0.327 ----- 0.679 0.201 0.414 RESID 30 (R): -0.810 0.305 ----- 0.501 0.597 0.545 RESID 31 (K): -2.021 0.040 ----- 0.141 0.679 0.064 RESID 32 (V): -2.039 -0.357 ----- -0.415 0.493 0.174 RESID 33 (F): 0.976 0.027 ----- 0.286 0.160 0.376 RESID 34 (D): -1.881 0.108 ----- 0.777 -1.052 1.007 RESID 35 (E): -1.000 0.100 ----- 0.718 0.240 -0.305 RESID 36 (I): -2.321 -0.139 ----- 1.807 0.833 0.532 RESID 37 (Q): -1.349 0.496 ----- 0.869 -0.345 0.318 RESID 38 (Q): -4.390 0.108 ----- 0.156 1.479 0.260 RESID 39 (K): -1.835 0.273 ----- -0.155 0.873 0.277 RESID 40 (L): -1.012 -0.164 ----- -0.522 -0.863 0.559 RESID 41 (H): 1.337 -0.849 ----- -2.588 -0.612 0.136 RESID 42 (C): 6.132 -0.152 ----- -2.511 16.375 0.337 RESID 43 (C): -2.984 -0.101 ----- -3.886 12.740 0.833 RESID 44 (G): 1.432 ----- ----- -2.266 ----- 0.086 RESID 45 (A): -0.722 0.237 ----- -0.918 -1.415 1.014 RESID 46 (D): 4.514 -0.067 ----- 1.899 -0.819 1.390 RESID 47 (S): -0.358 -0.247 ----- 1.328 -0.458 0.039 RESID 48 (P): ----- -0.303 ----- 0.954 0.283 ----- RESID 49 (K): -2.063 0.026 ----- -0.483 -0.487 0.022 RESID 50 (D): 3.577 -0.020 ----- 1.085 1.212 0.415 RESID 51 (Y): -2.806 0.058 ----- -0.845 -0.405 -0.138 RESID 52 (G): 4.159 ----- ----- 0.507 ----- 0.558 RESID 53 (E): 0.172 -0.309 ----- 1.092 0.316 0.060 RESID 54 (N): -2.252 0.341 ----- -0.327 2.385 -0.192 RESID 55 (P): ----- -0.224 ----- -0.485 -0.815 ----- RESID 56 (P): ----- 0.223 ----- -0.435 1.062 ----- RESID 57 (T): 1.933 -0.032 ----- 0.068 -0.241 0.166 RESID 58 (S): -1.651 -0.001 ----- -1.478 0.663 -0.370 RESID 59 (C): -4.136 0.369 ----- 0.981 19.647 -0.458 RESID 60 (S): -0.690 -0.413 ----- 0.644 0.964 0.171 RESID 61 (K): -1.573 -0.138 ----- -0.791 0.959 -0.525 RESID 62 (D): 3.534 -0.082 ----- 0.187 -0.577 0.570 RESID 63 (G): -0.518 ----- ----- -0.063 ----- 0.224 RESID 64 (V): 3.883 -0.298 ----- 1.271 -1.869 0.388 RESID 65 (Q): 3.412 -0.339 ----- 0.826 -1.137 0.108 RESID 66 (F): 2.023 0.340 ----- -1.685 -1.275 0.537 RESID 67 (T): -3.228 -0.029 ----- 0.597 0.509 -0.515 RESID 68 (E): 0.950 -0.013 ----- 0.242 -1.448 0.216 RESID 69 (G): 1.395 ----- ----- -0.752 ----- 0.392 RESID 70 (C): -1.675 -0.300 ----- -3.262 13.108 -0.112 RESID 71 (I): 0.603 -0.044 ----- 0.567 -0.864 0.483 RESID 72 (K): 2.287 -0.088 ----- -0.307 -0.047 -0.267 RESID 73 (K): -4.795 0.091 ----- -1.622 0.034 -0.505 RESID 74 (V): 1.328 -0.016 ----- -0.448 0.712 -0.136 RESID 75 (S): 2.283 0.018 ----- 0.367 0.095 0.628 RESID 76 (D): -2.120 0.054 ----- -0.990 -0.367 0.563 RESID 77 (L): 2.531 0.053 ----- -1.086 0.540 -0.149 RESID 78 (S): 0.051 0.001 ----- -1.415 0.032 0.338 RESID 79 (K): 0.914 0.078 ----- -0.390 -0.367 -0.052 RESID 80 (A): 2.095 0.131 ----- -0.766 -0.065 0.160 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 75 Average Difference: -0.049 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 83 Average Difference: 0.022 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 79 Average Difference: 0.110 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 3.726 ppm Count: 75 Average Difference: -0.878 +/- 3.645 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 75 Average Difference: -0.161 +/- 0.402 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.350 -1.696 RESID 2 (S): HA 4.496 4.496 4.534 -0.038 RESID 2 (S): CA 58.438 58.438 57.904 0.534 RESID 2 (S): CB 63.859 63.859 63.979 -0.120 RESID 2 (S): H 8.716 8.716 8.251 0.465 RESID 3 (N): N 120.885 120.885 123.837 -2.952 RESID 3 (N): HA 4.728 4.728 4.715 0.013 RESID 3 (N): CA 53.319 53.319 53.445 -0.126 RESID 3 (N): CB 38.647 38.647 38.021 0.626 RESID 3 (N): H 8.703 8.703 8.786 -0.083 RESID 4 (E): N 120.920 120.920 121.128 -0.208 RESID 4 (E): HA 4.272 4.272 4.491 -0.219 RESID 4 (E): CA 56.434 56.434 55.989 0.445 RESID 4 (E): CB 30.469 30.469 30.218 0.251 RESID 4 (E): H 8.261 8.261 7.921 0.340 RESID 5 (K): N 124.113 124.113 121.263 2.850 RESID 5 (K): HA 4.548 4.548 4.609 -0.061 RESID 5 (K): CA 54.630 54.630 53.796 0.834 RESID 5 (K): CB 32.094 32.094 32.706 -0.612 RESID 5 (K): H 8.452 8.452 7.799 0.653 RESID 6 (P): HA 4.382 4.382 4.444 -0.062 RESID 6 (P): CA 63.366 63.366 62.298 1.067 RESID 6 (P): CB 32.133 32.133 32.696 -0.562 RESID 7 (K): N 121.721 121.721 120.242 1.479 RESID 7 (K): HA 4.282 4.282 4.108 0.174 RESID 7 (K): CA 56.580 56.580 55.765 0.815 RESID 7 (K): CB 32.989 32.989 32.042 0.947 RESID 7 (K): H 8.449 8.449 8.250 0.199 RESID 8 (V): N 121.294 121.294 123.938 -2.644 RESID 8 (V): HA 4.030 4.030 4.279 -0.249 RESID 8 (V): CA 62.751 62.751 60.048 2.703 RESID 8 (V): CB 32.778 32.778 33.827 -1.049 RESID 8 (V): H 8.062 8.062 8.008 0.054 RESID 9 (K): N 125.108 125.108 125.795 -0.687 RESID 9 (K): HA 4.201 4.201 4.061 0.140 RESID 9 (K): CA 57.275 57.275 59.450 -2.175 RESID 9 (K): CB 32.882 32.882 32.178 0.704 RESID 9 (K): H 8.429 8.429 8.761 -0.332 RESID 10 (K): N 122.428 122.428 117.327 5.101 RESID 10 (K): HA 4.200 4.200 4.179 0.021 RESID 10 (K): CA 57.424 57.424 58.167 -0.743 RESID 10 (K): CB 32.908 32.908 32.179 0.729 RESID 10 (K): H 8.322 8.322 8.523 -0.201 RESID 11 (H): N 119.909 119.909 120.202 -0.293 RESID 11 (H): HA 4.611 4.611 4.420 0.191 RESID 11 (H): CA 56.994 56.994 59.015 -2.021 RESID 11 (H): CB 29.609 29.609 29.768 -0.159 RESID 11 (H): H 8.402 8.402 7.908 0.494 RESID 12 (I): N 121.819 121.819 119.112 2.707 RESID 12 (I): HA 3.859 3.859 3.705 0.154 RESID 12 (I): CA 63.365 63.365 64.625 -1.260 RESID 12 (I): CB 38.355 38.355 37.608 0.748 RESID 12 (I): H 8.152 8.152 7.557 0.595 RESID 13 (T): N 116.420 116.420 114.185 2.235 RESID 13 (T): HA 3.933 3.933 3.951 -0.018 RESID 13 (T): CA 64.847 64.847 66.645 -1.798 RESID 13 (T): CB 68.899 68.899 68.483 0.416 RESID 13 (T): H 8.095 8.095 7.848 0.247 RESID 14 (S): N 116.367 116.367 116.956 -0.589 RESID 14 (S): HA 4.230 4.230 4.163 0.067 RESID 14 (S): CA 60.111 60.111 61.588 -1.477 RESID 14 (S): CB 63.317 63.317 62.859 0.458 RESID 14 (S): H 8.111 8.111 7.771 0.340 RESID 15 (A): N 124.756 124.756 124.746 0.010 RESID 15 (A): HA 4.130 4.130 4.218 -0.088 RESID 15 (A): CA 54.838 54.838 54.961 -0.123 RESID 15 (A): CB 18.765 18.765 18.392 0.373 RESID 15 (A): H 8.248 8.248 7.458 0.790 RESID 16 (L): N 116.067 116.067 118.986 -2.919 RESID 16 (L): HA 4.039 4.039 4.145 -0.106 RESID 16 (L): CA 57.875 57.875 57.849 0.026 RESID 16 (L): CB 41.392 41.392 41.826 -0.434 RESID 16 (L): H 8.188 8.188 8.231 -0.043 RESID 17 (K): N 119.021 119.021 119.172 -0.151 RESID 17 (K): HA 3.829 3.829 4.074 -0.245 RESID 17 (K): CA 58.926 58.926 59.630 -0.704 RESID 17 (K): CB 31.963 31.963 32.242 -0.279 RESID 17 (K): H 7.870 7.870 7.567 0.303 RESID 18 (K): N 117.677 117.677 119.191 -1.514 RESID 18 (K): HA 4.111 4.111 4.167 -0.056 RESID 18 (K): CA 58.704 58.704 58.893 -0.189 RESID 18 (K): CB 32.220 32.220 32.528 -0.308 RESID 18 (K): H 7.598 7.598 7.491 0.107 RESID 19 (L): N 117.430 117.430 121.497 -4.067 RESID 19 (L): HA 4.075 4.075 4.163 -0.088 RESID 19 (L): CA 57.521 57.521 58.212 -0.691 RESID 19 (L): CB 41.955 41.955 41.996 -0.041 RESID 19 (L): H 7.594 7.594 8.367 -0.773 RESID 20 (V): N 118.252 118.252 117.883 0.369 RESID 20 (V): HA 3.363 3.363 3.621 -0.258 RESID 20 (V): CA 66.046 66.046 66.083 -0.037 RESID 20 (V): CB 31.156 31.156 31.604 -0.448 RESID 20 (V): H 7.662 7.662 7.866 -0.204 RESID 21 (D): N 119.557 119.557 118.878 0.679 RESID 21 (D): HA 4.470 4.470 4.534 -0.064 RESID 21 (D): CA 56.646 56.646 55.927 0.719 RESID 21 (D): CB 40.915 40.915 40.946 -0.031 RESID 21 (D): H 7.645 7.645 7.945 -0.300 RESID 22 (K): N 117.493 117.493 118.852 -1.359 RESID 22 (K): HA 4.555 4.555 4.542 0.013 RESID 22 (K): CA 56.271 56.271 55.384 0.887 RESID 22 (K): CB 33.805 33.805 32.437 1.368 RESID 22 (K): H 7.782 7.782 7.709 0.073 RESID 23 (Y): N 121.877 121.877 121.613 0.264 RESID 23 (Y): HA 3.699 3.699 4.161 -0.462 RESID 23 (Y): CA 63.376 63.376 62.748 0.628 RESID 23 (Y): CB 40.332 40.332 39.016 1.316 RESID 23 (Y): H 7.738 7.738 7.515 0.223 RESID 24 (R): N 111.739 111.739 116.231 -4.492 RESID 24 (R): HA 4.142 4.142 4.268 -0.126 RESID 24 (R): CA 57.874 57.874 57.735 0.139 RESID 24 (R): CB 29.799 29.799 30.086 -0.287 RESID 24 (R): H 8.577 8.577 8.516 0.061 RESID 25 (N): N 113.359 113.359 117.009 -3.650 RESID 25 (N): HA 5.020 5.020 4.647 0.373 RESID 25 (N): CA 53.315 53.315 55.238 -1.923 RESID 25 (N): CB 40.874 40.874 39.094 1.780 RESID 25 (N): H 7.711 7.711 8.152 -0.441 RESID 26 (D): N 120.181 120.181 119.111 1.070 RESID 26 (D): HA 4.931 4.931 4.913 0.018 RESID 26 (D): CA 53.596 53.596 53.182 0.414 RESID 26 (D): CB 43.635 43.635 43.233 0.402 RESID 26 (D): H 7.424 7.424 8.004 -0.580 RESID 27 (E): N 126.678 126.678 124.919 1.759 RESID 27 (E): HA 3.802 3.802 3.909 -0.107 RESID 27 (E): CA 59.190 59.190 59.471 -0.281 RESID 27 (E): CB 29.759 29.759 29.592 0.167 RESID 27 (E): H 9.073 9.073 8.896 0.177 RESID 28 (H): N 118.927 118.927 118.718 0.209 RESID 28 (H): HA 4.411 4.411 4.298 0.113 RESID 28 (H): CA 58.777 58.777 58.032 0.745 RESID 28 (H): CB 27.817 27.817 29.765 -1.948 RESID 28 (H): H 8.585 8.585 8.493 0.092 RESID 29 (V): N 120.860 120.860 117.890 2.970 RESID 29 (V): HA 3.440 3.440 3.821 -0.381 RESID 29 (V): CA 66.677 66.677 65.951 0.726 RESID 29 (V): CB 31.504 31.504 31.446 0.058 RESID 29 (V): H 7.811 7.811 7.576 0.235 RESID 30 (R): N 119.042 119.042 120.090 -1.048 RESID 30 (R): HA 3.876 3.876 3.468 0.408 RESID 30 (R): CA 60.274 60.274 59.716 0.558 RESID 30 (R): CB 30.055 30.055 29.402 0.653 RESID 30 (R): H 7.919 7.919 7.915 0.004 RESID 31 (K): N 116.630 116.630 118.781 -2.151 RESID 31 (K): HA 4.126 4.126 4.049 0.077 RESID 31 (K): CA 59.585 59.585 59.362 0.223 RESID 31 (K): CB 32.463 32.463 31.769 0.694 RESID 31 (K): H 7.583 7.583 7.563 0.020 RESID 32 (V): N 118.507 118.507 120.266 -1.759 RESID 32 (V): HA 3.785 3.785 3.779 0.006 RESID 32 (V): CA 66.099 66.099 66.394 -0.295 RESID 32 (V): CB 32.270 32.270 31.556 0.714 RESID 32 (V): H 7.576 7.576 7.318 0.258 RESID 33 (F): N 120.874 120.874 119.805 1.069 RESID 33 (F): HA 4.276 4.276 4.163 0.113 RESID 33 (F): CA 61.515 61.515 61.855 -0.340 RESID 33 (F): CB 39.353 39.353 38.836 0.517 RESID 33 (F): H 9.246 9.246 8.986 0.260 RESID 34 (D): N 119.331 119.331 120.020 -0.689 RESID 34 (D): HA 4.528 4.528 4.426 0.102 RESID 34 (D): CA 58.608 58.608 58.038 0.570 RESID 34 (D): CB 39.921 39.921 40.789 -0.868 RESID 34 (D): H 9.507 9.507 8.653 0.854 RESID 35 (E): N 118.378 118.378 119.591 -1.213 RESID 35 (E): HA 4.201 4.201 4.152 0.049 RESID 35 (E): CA 59.722 59.722 58.773 0.949 RESID 35 (E): CB 29.559 29.559 29.408 0.151 RESID 35 (E): H 7.334 7.334 7.707 -0.373 RESID 36 (I): N 119.241 119.241 121.119 -1.878 RESID 36 (I): HA 3.443 3.443 3.606 -0.163 RESID 36 (I): CA 66.761 66.761 65.573 1.188 RESID 36 (I): CB 38.452 38.452 37.659 0.793 RESID 36 (I): H 8.054 8.054 7.700 0.354 RESID 37 (Q): N 117.541 117.541 118.843 -1.302 RESID 37 (Q): HA 4.405 4.405 4.161 0.244 RESID 37 (Q): CA 60.016 60.016 59.289 0.727 RESID 37 (Q): CB 28.383 28.383 28.854 -0.471 RESID 37 (Q): H 8.517 8.517 8.667 -0.150 RESID 38 (Q): N 113.900 113.900 118.405 -4.505 RESID 38 (Q): HA 4.244 4.244 4.141 0.103 RESID 38 (Q): CA 58.522 58.522 58.376 0.146 RESID 38 (Q): CB 30.195 30.195 28.755 1.440 RESID 38 (Q): H 8.023 8.023 7.731 0.292 RESID 39 (K): N 117.850 117.850 119.953 -2.103 RESID 39 (K): HA 4.156 4.156 3.926 0.230 RESID 39 (K): CA 58.883 58.883 59.087 -0.204 RESID 39 (K): CB 32.919 32.919 32.086 0.833 RESID 39 (K): H 8.480 8.480 8.304 0.176 RESID 40 (L): N 114.726 114.726 115.820 -1.094 RESID 40 (L): HA 4.183 4.183 4.434 -0.251 RESID 40 (L): CA 54.230 54.230 54.111 0.119 RESID 40 (L): CB 41.789 41.789 42.719 -0.930 RESID 40 (L): H 8.427 8.427 7.967 0.460 RESID 41 (H): N 115.299 115.299 113.836 1.463 RESID 41 (H): HA 2.445 2.445 3.256 -0.811 RESID 41 (H): CA 53.723 53.723 56.375 -2.652 RESID 41 (H): CB 25.218 25.218 25.725 -0.507 RESID 41 (H): H 7.466 7.466 7.303 0.163 RESID 42 (C): N 116.999 116.999 111.222 5.777 RESID 42 (C): HA 5.064 5.064 5.047 0.017 RESID 42 (C): CA 53.833 53.833 56.382 -2.549 RESID 42 (C): CB 47.778 47.778 31.659 16.119 RESID 42 (C): H 8.205 8.205 7.929 0.276 RESID 43 (C): N 117.175 117.175 120.842 -3.667 RESID 43 (C): HA 5.142 5.142 5.199 -0.057 RESID 43 (C): CA 54.441 54.441 58.436 -3.995 RESID 43 (C): CB 42.928 42.928 29.454 13.474 RESID 43 (C): H 9.131 9.131 8.393 0.738 RESID 44 (G): N 113.879 113.879 113.125 0.754 RESID 44 (G): CA 43.550 43.550 45.235 -1.685 RESID 44 (G): H 8.913 8.913 8.536 0.377 RESID 45 (A): N 122.305 122.305 122.239 0.066 RESID 45 (A): HA 4.524 4.524 4.149 0.375 RESID 45 (A): CA 53.824 53.824 55.343 -1.519 RESID 45 (A): CB 18.722 18.722 19.612 -0.890 RESID 45 (A): H 9.057 9.057 8.146 0.911 RESID 46 (D): N 119.678 119.678 113.345 6.333 RESID 46 (D): HA 4.613 4.613 4.865 -0.252 RESID 46 (D): CA 57.097 57.097 54.251 2.846 RESID 46 (D): CB 42.478 42.478 43.244 -0.766 RESID 46 (D): H 9.741 9.741 8.079 1.662 RESID 47 (S): N 112.389 112.389 111.019 1.370 RESID 47 (S): HA 4.654 4.654 4.837 -0.183 RESID 47 (S): CA 57.626 57.626 56.696 0.930 RESID 47 (S): CB 64.037 64.037 63.445 0.592 RESID 47 (S): H 7.798 7.798 7.338 0.460 RESID 48 (P): HA 4.145 4.145 4.404 -0.259 RESID 48 (P): CA 65.130 65.130 64.663 0.467 RESID 48 (P): CB 32.347 32.347 31.914 0.433 RESID 49 (K): N 115.074 115.074 116.611 -1.537 RESID 49 (K): HA 4.217 4.217 4.063 0.154 RESID 49 (K): CA 57.299 57.299 58.166 -0.867 RESID 49 (K): CB 30.913 30.913 30.705 0.208 RESID 49 (K): H 8.151 8.151 8.094 0.057 RESID 50 (D): N 122.818 122.818 119.283 3.535 RESID 50 (D): HA 4.312 4.312 4.263 0.049 RESID 50 (D): CA 57.249 57.249 56.274 0.975 RESID 50 (D): CB 41.481 41.481 40.228 1.253 RESID 50 (D): H 8.149 8.149 7.580 0.569 RESID 51 (Y): N 114.312 114.312 116.051 -1.739 RESID 51 (Y): HA 4.376 4.376 4.336 0.040 RESID 51 (Y): CA 58.836 58.836 58.876 -0.040 RESID 51 (Y): CB 38.904 38.904 39.521 -0.617 RESID 51 (Y): H 7.260 7.260 7.282 -0.022 RESID 52 (G): N 109.793 109.793 107.165 2.628 RESID 52 (G): CA 45.839 45.839 45.219 0.620 RESID 52 (G): H 7.967 7.967 7.368 0.599 RESID 53 (E): N 123.571 123.571 123.530 0.041 RESID 53 (E): HA 4.202 4.202 4.495 -0.293 RESID 53 (E): CA 57.105 57.105 55.779 1.326 RESID 53 (E): CB 30.020 30.020 29.348 0.672 RESID 53 (E): H 8.788 8.788 8.802 -0.014 RESID 54 (N): N 115.160 115.160 117.199 -2.039 RESID 54 (N): HA 5.222 5.222 4.848 0.374 RESID 54 (N): CA 50.964 50.964 51.412 -0.448 RESID 54 (N): CB 40.400 40.400 38.027 2.373 RESID 54 (N): H 7.853 7.853 7.933 -0.080 RESID 55 (P): HA 4.045 4.045 4.363 -0.318 RESID 55 (P): CA 61.288 61.288 61.849 -0.561 RESID 55 (P): CB 30.671 30.671 31.485 -0.815 RESID 56 (P): HA 4.533 4.533 4.324 0.209 RESID 56 (P): CA 61.694 61.694 62.105 -0.411 RESID 56 (P): CB 33.457 33.457 32.302 1.155 RESID 57 (T): N 116.449 116.449 114.445 2.004 RESID 57 (T): HA 3.832 3.832 3.924 -0.092 RESID 57 (T): CA 65.318 65.318 65.181 0.137 RESID 57 (T): CB 68.433 68.433 68.695 -0.263 RESID 57 (T): H 8.894 8.894 8.704 0.190 RESID 58 (S): N 113.767 113.767 115.993 -2.226 RESID 58 (S): HA 4.409 4.409 4.266 0.143 RESID 58 (S): CA 59.123 59.123 60.960 -1.837 RESID 58 (S): CB 62.669 62.669 62.257 0.412 RESID 58 (S): H 7.839 7.839 8.408 -0.569 RESID 59 (C): N 117.062 117.062 121.226 -4.164 RESID 59 (C): HA 4.782 4.782 4.409 0.373 RESID 59 (C): CA 60.912 60.912 59.898 1.014 RESID 59 (C): CB 45.817 45.817 26.373 19.444 RESID 59 (C): H 7.397 7.397 7.882 -0.485 RESID 60 (S): N 112.368 112.368 113.274 -0.906 RESID 60 (S): HA 4.258 4.258 4.643 -0.385 RESID 60 (S): CA 56.925 56.925 56.012 0.913 RESID 60 (S): CB 67.049 67.049 66.013 1.036 RESID 60 (S): H 7.486 7.486 7.270 0.216 RESID 61 (K): N 120.402 120.402 122.177 -1.775 RESID 61 (K): HA 4.391 4.391 4.554 -0.163 RESID 61 (K): CA 56.317 56.317 57.190 -0.873 RESID 61 (K): CB 35.944 35.944 34.868 1.075 RESID 61 (K): H 7.918 7.918 8.368 -0.450 RESID 62 (D): N 128.253 128.253 124.385 3.868 RESID 62 (D): HA 4.280 4.280 4.367 -0.087 RESID 62 (D): CA 55.699 55.699 55.068 0.631 RESID 62 (D): CB 39.522 39.522 39.988 -0.466 RESID 62 (D): H 9.517 9.517 8.894 0.623 RESID 63 (G): N 103.421 103.421 103.864 -0.443 RESID 63 (G): CA 45.202 45.202 45.300 -0.098 RESID 63 (G): H 8.597 8.597 8.423 0.174 RESID 64 (V): N 122.304 122.304 118.237 4.067 RESID 64 (V): HA 4.059 4.059 4.360 -0.301 RESID 64 (V): CA 61.642 61.642 60.278 1.365 RESID 64 (V): CB 33.283 33.283 34.998 -1.715 RESID 64 (V): H 7.630 7.630 7.180 0.450 RESID 65 (Q): N 126.376 126.376 122.855 3.521 RESID 65 (Q): HA 4.123 4.123 4.466 -0.343 RESID 65 (Q): CA 54.984 54.984 54.248 0.736 RESID 65 (Q): CB 30.137 30.137 31.223 -1.086 RESID 65 (Q): H 8.366 8.366 8.276 0.090 RESID 66 (F): N 126.770 126.770 124.190 2.580 RESID 66 (F): HA 4.925 4.925 4.608 0.317 RESID 66 (F): CA 55.442 55.442 56.793 -1.351 RESID 66 (F): CB 37.592 37.592 38.482 -0.890 RESID 66 (F): H 8.606 8.606 8.095 0.511 RESID 67 (T): N 110.796 110.796 113.944 -3.148 RESID 67 (T): HA 4.378 4.378 4.453 -0.075 RESID 67 (T): CA 62.290 62.290 61.573 0.717 RESID 67 (T): CB 69.730 69.730 68.797 0.933 RESID 67 (T): H 8.105 8.105 8.652 -0.547 RESID 68 (E): N 122.415 122.415 121.467 0.948 RESID 68 (E): HA 4.636 4.636 4.699 -0.063 RESID 68 (E): CA 55.269 55.269 54.650 0.619 RESID 68 (E): CB 32.089 32.089 33.068 -0.979 RESID 68 (E): H 8.171 8.171 7.976 0.195 RESID 69 (G): N 109.155 109.155 107.989 1.166 RESID 69 (G): CA 44.361 44.361 44.192 0.169 RESID 69 (G): H 8.870 8.870 8.554 0.316 RESID 70 (C): N 116.376 116.376 118.450 -2.074 RESID 70 (C): HA 4.445 4.445 4.793 -0.348 RESID 70 (C): CA 56.449 56.449 59.740 -3.292 RESID 70 (C): CB 41.791 41.791 29.054 12.737 RESID 70 (C): H 8.335 8.335 8.427 -0.092 RESID 71 (I): N 121.812 121.812 121.249 0.563 RESID 71 (I): HA 3.519 3.519 3.541 -0.022 RESID 71 (I): CA 66.807 66.807 66.058 0.749 RESID 71 (I): CB 36.826 36.826 37.629 -0.803 RESID 71 (I): H 9.129 9.129 8.691 0.438 RESID 72 (K): N 121.424 121.424 117.606 3.818 RESID 72 (K): HA 4.015 4.015 4.192 -0.177 RESID 72 (K): CA 59.203 59.203 58.225 0.978 RESID 72 (K): CB 32.083 32.083 32.124 -0.041 RESID 72 (K): H 8.179 8.179 8.312 -0.133 RESID 73 (K): N 115.131 115.131 119.836 -4.705 RESID 73 (K): HA 4.183 4.183 4.144 0.039 RESID 73 (K): CA 57.742 57.742 59.297 -1.555 RESID 73 (K): CB 32.182 32.182 32.287 -0.105 RESID 73 (K): H 7.287 7.287 7.810 -0.523 RESID 74 (V): N 117.637 117.637 115.872 1.765 RESID 74 (V): HA 3.632 3.632 3.672 -0.040 RESID 74 (V): CA 65.939 65.939 66.363 -0.424 RESID 74 (V): CB 31.432 31.432 30.956 0.476 RESID 74 (V): H 8.398 8.398 8.586 -0.188 RESID 75 (S): N 117.090 117.090 116.340 0.750 RESID 75 (S): HA 4.144 4.144 4.047 0.097 RESID 75 (S): CA 61.816 61.816 61.678 0.138 RESID 75 (S): CB 62.840 62.840 62.485 0.355 RESID 75 (S): H 8.249 8.249 7.822 0.427 RESID 76 (D): N 121.102 121.102 122.852 -1.750 RESID 76 (D): HA 4.476 4.476 4.435 0.041 RESID 76 (D): CA 56.417 56.417 56.988 -0.571 RESID 76 (D): CB 40.436 40.436 40.766 -0.329 RESID 76 (D): H 8.240 8.240 7.518 0.722 RESID 77 (L): N 119.967 119.967 116.159 3.808 RESID 77 (L): HA 4.211 4.211 4.361 -0.150 RESID 77 (L): CA 56.660 56.660 56.801 -0.141 RESID 77 (L): CB 42.216 42.216 41.764 0.452 RESID 77 (L): H 7.728 7.728 7.413 0.315 RESID 78 (S): N 113.729 113.729 114.947 -1.218 RESID 78 (S): HA 4.379 4.379 4.185 0.194 RESID 78 (S): CA 59.286 59.286 61.340 -2.054 RESID 78 (S): CB 63.761 63.761 63.529 0.232 RESID 78 (S): H 7.873 7.873 8.247 -0.374 RESID 79 (K): N 121.616 121.616 117.739 3.877 RESID 79 (K): HA 4.288 4.288 4.162 0.126 RESID 79 (K): CA 56.416 56.416 57.416 -1.000 RESID 79 (K): CB 32.842 32.842 32.571 0.271 RESID 79 (K): H 7.741 7.741 7.677 0.064 RESID 80 (A): N 124.562 124.562 122.864 1.698 RESID 80 (A): HA 4.274 4.274 4.103 0.171 RESID 80 (A): CA 52.613 52.613 52.671 -0.058 RESID 80 (A): CB 19.270 19.270 19.384 -0.114 RESID 80 (A): H 8.044 8.044 7.449 0.595 N HA C CA CB H RESID 3 (N): -2.952 0.013 ----- -0.126 0.626 -0.083 RESID 4 (E): -0.208 -0.219 ----- 0.445 0.251 0.340 RESID 5 (K): 2.850 -0.061 ----- 0.834 -0.612 0.653 RESID 6 (P): ----- -0.062 ----- 1.067 -0.562 ----- RESID 7 (K): 1.479 0.174 ----- 0.815 0.947 0.199 RESID 8 (V): -2.644 -0.249 ----- 2.703 -1.049 0.054 RESID 9 (K): -0.687 0.140 ----- -2.175 0.704 -0.332 RESID 10 (K): 5.101 0.021 ----- -0.743 0.729 -0.201 RESID 11 (H): -0.293 0.191 ----- -2.021 -0.159 0.494 RESID 12 (I): 2.707 0.154 ----- -1.260 0.748 0.595 RESID 13 (T): 2.235 -0.018 ----- -1.798 0.416 0.247 RESID 14 (S): -0.589 0.067 ----- -1.477 0.458 0.340 RESID 15 (A): 0.010 -0.088 ----- -0.123 0.373 0.790 RESID 16 (L): -2.919 -0.106 ----- 0.026 -0.434 -0.043 RESID 17 (K): -0.151 -0.245 ----- -0.704 -0.279 0.303 RESID 18 (K): -1.514 -0.056 ----- -0.189 -0.308 0.107 RESID 19 (L): -4.067 -0.088 ----- -0.691 -0.041 -0.773 RESID 20 (V): 0.369 -0.258 ----- -0.037 -0.448 -0.204 RESID 21 (D): 0.679 -0.064 ----- 0.719 -0.031 -0.300 RESID 22 (K): -1.359 0.013 ----- 0.887 1.368 0.073 RESID 23 (Y): 0.264 -0.462 ----- 0.628 1.316 0.223 RESID 24 (R): -4.492 -0.126 ----- 0.139 -0.287 0.061 RESID 25 (N): -3.650 0.373 ----- -1.923 1.780 -0.441 RESID 26 (D): 1.070 0.018 ----- 0.414 0.402 -0.580 RESID 27 (E): 1.759 -0.107 ----- -0.281 0.167 0.177 RESID 28 (H): 0.209 0.113 ----- 0.745 -1.948 0.092 RESID 29 (V): 2.970 -0.381 ----- 0.726 0.058 0.235 RESID 30 (R): -1.048 0.408 ----- 0.558 0.653 0.004 RESID 31 (K): -2.151 0.077 ----- 0.223 0.694 0.020 RESID 32 (V): -1.759 0.006 ----- -0.295 0.714 0.258 RESID 33 (F): 1.069 0.113 ----- -0.340 0.517 0.260 RESID 34 (D): -0.689 0.102 ----- 0.570 -0.868 0.854 RESID 35 (E): -1.213 0.049 ----- 0.949 0.151 -0.373 RESID 36 (I): -1.878 -0.163 ----- 1.188 0.793 0.354 RESID 37 (Q): -1.302 0.244 ----- 0.727 -0.471 -0.150 RESID 38 (Q): -4.505 0.103 ----- 0.146 1.440 0.292 RESID 39 (K): -2.103 0.230 ----- -0.204 0.833 0.176 RESID 40 (L): -1.094 -0.251 ----- 0.119 -0.930 0.460 RESID 41 (H): 1.463 -0.811 ----- -2.652 -0.507 0.163 RESID 42 (C): 5.777 0.017 ----- -2.549 16.119 0.276 RESID 43 (C): -3.667 -0.057 ----- -3.995 13.474 0.738 RESID 44 (G): 0.754 ----- ----- -1.685 ----- 0.377 RESID 45 (A): 0.066 0.375 ----- -1.519 -0.890 0.911 RESID 46 (D): 6.333 -0.252 ----- 2.846 -0.766 1.662 RESID 47 (S): 1.370 -0.183 ----- 0.930 0.592 0.460 RESID 48 (P): ----- -0.259 ----- 0.467 0.433 ----- RESID 49 (K): -1.537 0.154 ----- -0.867 0.208 0.057 RESID 50 (D): 3.535 0.049 ----- 0.975 1.253 0.569 RESID 51 (Y): -1.739 0.040 ----- -0.040 -0.617 -0.022 RESID 52 (G): 2.628 ----- ----- 0.620 ----- 0.599 RESID 53 (E): 0.041 -0.293 ----- 1.326 0.672 -0.014 RESID 54 (N): -2.039 0.374 ----- -0.448 2.373 -0.080 RESID 55 (P): ----- -0.318 ----- -0.561 -0.815 ----- RESID 56 (P): ----- 0.209 ----- -0.411 1.155 ----- RESID 57 (T): 2.004 -0.092 ----- 0.137 -0.263 0.190 RESID 58 (S): -2.226 0.143 ----- -1.837 0.412 -0.569 RESID 59 (C): -4.164 0.373 ----- 1.014 19.444 -0.485 RESID 60 (S): -0.906 -0.385 ----- 0.913 1.036 0.216 RESID 61 (K): -1.775 -0.163 ----- -0.873 1.075 -0.450 RESID 62 (D): 3.868 -0.087 ----- 0.631 -0.466 0.623 RESID 63 (G): -0.443 ----- ----- -0.098 ----- 0.174 RESID 64 (V): 4.067 -0.301 ----- 1.365 -1.715 0.450 RESID 65 (Q): 3.521 -0.343 ----- 0.736 -1.086 0.090 RESID 66 (F): 2.580 0.317 ----- -1.351 -0.890 0.511 RESID 67 (T): -3.148 -0.075 ----- 0.717 0.933 -0.547 RESID 68 (E): 0.948 -0.063 ----- 0.619 -0.979 0.195 RESID 69 (G): 1.166 ----- ----- 0.169 ----- 0.316 RESID 70 (C): -2.074 -0.348 ----- -3.292 12.737 -0.092 RESID 71 (I): 0.563 -0.022 ----- 0.749 -0.803 0.438 RESID 72 (K): 3.818 -0.177 ----- 0.978 -0.041 -0.133 RESID 73 (K): -4.705 0.039 ----- -1.555 -0.105 -0.523 RESID 74 (V): 1.765 -0.040 ----- -0.424 0.476 -0.188 RESID 75 (S): 0.750 0.097 ----- 0.138 0.355 0.427 RESID 76 (D): -1.750 0.041 ----- -0.571 -0.329 0.722 RESID 77 (L): 3.808 -0.150 ----- -0.141 0.452 0.315 RESID 78 (S): -1.218 0.194 ----- -2.054 0.232 -0.374 RESID 79 (K): 3.877 0.126 ----- -1.000 0.271 0.064 RESID 80 (A): 1.698 0.171 ----- -0.058 -0.114 0.595 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 75 Average Difference: -0.038 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 83 Average Difference: 0.019 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 79 Average Difference: 0.150 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.703 ppm Count: 75 Average Difference: -0.945 +/- 3.604 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 75 Average Difference: -0.164 +/- 0.413 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.341 -1.687 RESID 2 (S): HA 4.496 4.496 4.577 -0.081 RESID 2 (S): CA 58.438 58.438 58.091 0.347 RESID 2 (S): CB 63.859 63.859 64.020 -0.161 RESID 2 (S): H 8.716 8.716 8.252 0.464 RESID 3 (N): N 120.885 120.885 123.374 -2.489 RESID 3 (N): HA 4.728 4.728 4.857 -0.129 RESID 3 (N): CA 53.319 53.319 53.318 0.001 RESID 3 (N): CB 38.647 38.647 38.401 0.246 RESID 3 (N): H 8.703 8.703 8.787 -0.084 RESID 4 (E): N 120.920 120.920 119.599 1.321 RESID 4 (E): HA 4.272 4.272 4.495 -0.223 RESID 4 (E): CA 56.434 56.434 56.147 0.287 RESID 4 (E): CB 30.469 30.469 29.796 0.673 RESID 4 (E): H 8.261 8.261 8.449 -0.188 RESID 5 (K): N 124.113 124.113 122.223 1.890 RESID 5 (K): HA 4.548 4.548 4.580 -0.032 RESID 5 (K): CA 54.630 54.630 54.147 0.483 RESID 5 (K): CB 32.094 32.094 32.915 -0.821 RESID 5 (K): H 8.452 8.452 8.275 0.177 RESID 6 (P): HA 4.382 4.382 4.527 -0.145 RESID 6 (P): CA 63.366 63.366 62.653 0.713 RESID 6 (P): CB 32.133 32.133 32.568 -0.435 RESID 7 (K): N 121.721 121.721 119.382 2.339 RESID 7 (K): HA 4.282 4.282 4.442 -0.160 RESID 7 (K): CA 56.580 56.580 55.136 1.444 RESID 7 (K): CB 32.989 32.989 34.623 -1.634 RESID 7 (K): H 8.449 8.449 8.096 0.353 RESID 8 (V): N 121.294 121.294 122.307 -1.013 RESID 8 (V): HA 4.030 4.030 4.214 -0.184 RESID 8 (V): CA 62.751 62.751 62.014 0.737 RESID 8 (V): CB 32.778 32.778 32.780 -0.002 RESID 8 (V): H 8.062 8.062 8.534 -0.472 RESID 9 (K): N 125.108 125.108 125.781 -0.673 RESID 9 (K): HA 4.201 4.201 4.078 0.123 RESID 9 (K): CA 57.275 57.275 59.159 -1.884 RESID 9 (K): CB 32.882 32.882 32.224 0.658 RESID 9 (K): H 8.429 8.429 8.917 -0.488 RESID 10 (K): N 122.428 122.428 116.723 5.705 RESID 10 (K): HA 4.200 4.200 4.384 -0.184 RESID 10 (K): CA 57.424 57.424 56.193 1.231 RESID 10 (K): CB 32.908 32.908 31.599 1.310 RESID 10 (K): H 8.322 8.322 8.437 -0.115 RESID 11 (H): N 119.909 119.909 120.538 -0.629 RESID 11 (H): HA 4.611 4.611 4.465 0.146 RESID 11 (H): CA 56.994 56.994 58.774 -1.780 RESID 11 (H): CB 29.609 29.609 30.131 -0.522 RESID 11 (H): H 8.402 8.402 7.985 0.417 RESID 12 (I): N 121.819 121.819 119.040 2.779 RESID 12 (I): HA 3.859 3.859 3.634 0.225 RESID 12 (I): CA 63.365 63.365 65.080 -1.715 RESID 12 (I): CB 38.355 38.355 37.634 0.721 RESID 12 (I): H 8.152 8.152 7.739 0.413 RESID 13 (T): N 116.420 116.420 113.743 2.677 RESID 13 (T): HA 3.933 3.933 3.898 0.035 RESID 13 (T): CA 64.847 64.847 66.385 -1.538 RESID 13 (T): CB 68.899 68.899 68.245 0.654 RESID 13 (T): H 8.095 8.095 7.819 0.276 RESID 14 (S): N 116.367 116.367 116.674 -0.307 RESID 14 (S): HA 4.230 4.230 4.150 0.080 RESID 14 (S): CA 60.111 60.111 61.035 -0.924 RESID 14 (S): CB 63.317 63.317 62.574 0.743 RESID 14 (S): H 8.111 8.111 7.731 0.380 RESID 15 (A): N 124.756 124.756 124.469 0.287 RESID 15 (A): HA 4.130 4.130 4.174 -0.044 RESID 15 (A): CA 54.838 54.838 54.818 0.021 RESID 15 (A): CB 18.765 18.765 18.462 0.303 RESID 15 (A): H 8.248 8.248 7.368 0.880 RESID 16 (L): N 116.067 116.067 119.023 -2.956 RESID 16 (L): HA 4.039 4.039 4.308 -0.269 RESID 16 (L): CA 57.875 57.875 57.606 0.269 RESID 16 (L): CB 41.392 41.392 41.978 -0.586 RESID 16 (L): H 8.188 8.188 8.337 -0.149 RESID 17 (K): N 119.021 119.021 119.908 -0.887 RESID 17 (K): HA 3.829 3.829 4.009 -0.180 RESID 17 (K): CA 58.926 58.926 59.367 -0.441 RESID 17 (K): CB 31.963 31.963 32.171 -0.208 RESID 17 (K): H 7.870 7.870 7.993 -0.123 RESID 18 (K): N 117.677 117.677 118.863 -1.186 RESID 18 (K): HA 4.111 4.111 4.068 0.043 RESID 18 (K): CA 58.704 58.704 58.962 -0.258 RESID 18 (K): CB 32.220 32.220 32.023 0.197 RESID 18 (K): H 7.598 7.598 7.545 0.053 RESID 19 (L): N 117.430 117.430 121.742 -4.312 RESID 19 (L): HA 4.075 4.075 3.883 0.192 RESID 19 (L): CA 57.521 57.521 57.580 -0.059 RESID 19 (L): CB 41.955 41.955 41.659 0.296 RESID 19 (L): H 7.594 7.594 7.470 0.124 RESID 20 (V): N 118.252 118.252 115.218 3.034 RESID 20 (V): HA 3.363 3.363 3.309 0.054 RESID 20 (V): CA 66.046 66.046 64.979 1.067 RESID 20 (V): CB 31.156 31.156 31.804 -0.648 RESID 20 (V): H 7.662 7.662 7.446 0.216 RESID 21 (D): N 119.557 119.557 120.604 -1.047 RESID 21 (D): HA 4.470 4.470 4.472 -0.002 RESID 21 (D): CA 56.646 56.646 56.428 0.217 RESID 21 (D): CB 40.915 40.915 41.294 -0.379 RESID 21 (D): H 7.645 7.645 7.609 0.036 RESID 22 (K): N 117.493 117.493 119.217 -1.724 RESID 22 (K): HA 4.555 4.555 4.444 0.111 RESID 22 (K): CA 56.271 56.271 55.501 0.770 RESID 22 (K): CB 33.805 33.805 31.819 1.986 RESID 22 (K): H 7.782 7.782 8.095 -0.313 RESID 23 (Y): N 121.877 121.877 121.395 0.482 RESID 23 (Y): HA 3.699 3.699 4.084 -0.385 RESID 23 (Y): CA 63.376 63.376 61.628 1.748 RESID 23 (Y): CB 40.332 40.332 38.913 1.419 RESID 23 (Y): H 7.738 7.738 7.279 0.459 RESID 24 (R): N 111.739 111.739 117.207 -5.468 RESID 24 (R): HA 4.142 4.142 4.387 -0.245 RESID 24 (R): CA 57.874 57.874 55.852 2.022 RESID 24 (R): CB 29.799 29.799 29.634 0.166 RESID 24 (R): H 8.577 8.577 8.507 0.070 RESID 25 (N): N 113.359 113.359 117.037 -3.678 RESID 25 (N): HA 5.020 5.020 4.739 0.281 RESID 25 (N): CA 53.315 53.315 54.455 -1.140 RESID 25 (N): CB 40.874 40.874 40.176 0.698 RESID 25 (N): H 7.711 7.711 7.744 -0.033 RESID 26 (D): N 120.181 120.181 119.420 0.761 RESID 26 (D): HA 4.931 4.931 4.891 0.040 RESID 26 (D): CA 53.596 53.596 52.954 0.642 RESID 26 (D): CB 43.635 43.635 43.263 0.372 RESID 26 (D): H 7.424 7.424 7.712 -0.288 RESID 27 (E): N 126.678 126.678 126.230 0.448 RESID 27 (E): HA 3.802 3.802 3.856 -0.054 RESID 27 (E): CA 59.190 59.190 59.313 -0.123 RESID 27 (E): CB 29.759 29.759 29.048 0.711 RESID 27 (E): H 9.073 9.073 8.811 0.262 RESID 28 (H): N 118.927 118.927 117.324 1.603 RESID 28 (H): HA 4.411 4.411 4.280 0.131 RESID 28 (H): CA 58.777 58.777 58.266 0.511 RESID 28 (H): CB 27.817 27.817 29.551 -1.734 RESID 28 (H): H 8.585 8.585 8.425 0.160 RESID 29 (V): N 120.860 120.860 117.936 2.924 RESID 29 (V): HA 3.440 3.440 3.737 -0.297 RESID 29 (V): CA 66.677 66.677 65.970 0.707 RESID 29 (V): CB 31.504 31.504 31.453 0.051 RESID 29 (V): H 7.811 7.811 7.343 0.468 RESID 30 (R): N 119.042 119.042 119.797 -0.755 RESID 30 (R): HA 3.876 3.876 3.642 0.234 RESID 30 (R): CA 60.274 60.274 59.733 0.541 RESID 30 (R): CB 30.055 30.055 29.471 0.584 RESID 30 (R): H 7.919 7.919 7.344 0.575 RESID 31 (K): N 116.630 116.630 118.986 -2.356 RESID 31 (K): HA 4.126 4.126 4.080 0.046 RESID 31 (K): CA 59.585 59.585 59.435 0.150 RESID 31 (K): CB 32.463 32.463 31.839 0.624 RESID 31 (K): H 7.583 7.583 7.655 -0.072 RESID 32 (V): N 118.507 118.507 120.279 -1.772 RESID 32 (V): HA 3.785 3.785 3.797 -0.012 RESID 32 (V): CA 66.099 66.099 66.385 -0.285 RESID 32 (V): CB 32.270 32.270 32.025 0.245 RESID 32 (V): H 7.576 7.576 7.341 0.235 RESID 33 (F): N 120.874 120.874 119.694 1.180 RESID 33 (F): HA 4.276 4.276 4.245 0.031 RESID 33 (F): CA 61.515 61.515 60.629 0.886 RESID 33 (F): CB 39.353 39.353 39.120 0.233 RESID 33 (F): H 9.246 9.246 8.624 0.622 RESID 34 (D): N 119.331 119.331 120.928 -1.597 RESID 34 (D): HA 4.528 4.528 4.417 0.111 RESID 34 (D): CA 58.608 58.608 57.822 0.787 RESID 34 (D): CB 39.921 39.921 41.005 -1.084 RESID 34 (D): H 9.507 9.507 8.517 0.990 RESID 35 (E): N 118.378 118.378 119.310 -0.932 RESID 35 (E): HA 4.201 4.201 4.094 0.107 RESID 35 (E): CA 59.722 59.722 58.892 0.830 RESID 35 (E): CB 29.559 29.559 29.289 0.270 RESID 35 (E): H 7.334 7.334 7.637 -0.303 RESID 36 (I): N 119.241 119.241 121.529 -2.288 RESID 36 (I): HA 3.443 3.443 3.568 -0.125 RESID 36 (I): CA 66.761 66.761 65.129 1.631 RESID 36 (I): CB 38.452 38.452 37.589 0.863 RESID 36 (I): H 8.054 8.054 7.571 0.483 RESID 37 (Q): N 117.541 117.541 118.675 -1.134 RESID 37 (Q): HA 4.405 4.405 3.926 0.479 RESID 37 (Q): CA 60.016 60.016 59.039 0.977 RESID 37 (Q): CB 28.383 28.383 28.694 -0.311 RESID 37 (Q): H 8.517 8.517 8.153 0.364 RESID 38 (Q): N 113.900 113.900 118.130 -4.230 RESID 38 (Q): HA 4.244 4.244 4.117 0.127 RESID 38 (Q): CA 58.522 58.522 58.335 0.187 RESID 38 (Q): CB 30.195 30.195 28.747 1.448 RESID 38 (Q): H 8.023 8.023 7.753 0.270 RESID 39 (K): N 117.850 117.850 119.728 -1.878 RESID 39 (K): HA 4.156 4.156 3.905 0.251 RESID 39 (K): CA 58.883 58.883 59.012 -0.129 RESID 39 (K): CB 32.919 32.919 32.064 0.855 RESID 39 (K): H 8.480 8.480 8.254 0.226 RESID 40 (L): N 114.726 114.726 115.614 -0.888 RESID 40 (L): HA 4.183 4.183 4.407 -0.224 RESID 40 (L): CA 54.230 54.230 54.486 -0.256 RESID 40 (L): CB 41.789 41.789 42.608 -0.819 RESID 40 (L): H 8.427 8.427 7.858 0.569 RESID 41 (H): N 115.299 115.299 113.861 1.438 RESID 41 (H): HA 2.445 2.445 3.264 -0.819 RESID 41 (H): CA 53.723 53.723 56.433 -2.710 RESID 41 (H): CB 25.218 25.218 25.877 -0.659 RESID 41 (H): H 7.466 7.466 7.411 0.055 RESID 42 (C): N 116.999 116.999 111.218 5.781 RESID 42 (C): HA 5.064 5.064 5.057 0.007 RESID 42 (C): CA 53.833 53.833 56.011 -2.178 RESID 42 (C): CB 47.778 47.778 31.301 16.477 RESID 42 (C): H 8.205 8.205 7.621 0.584 RESID 43 (C): N 117.175 117.175 122.377 -5.202 RESID 43 (C): HA 5.142 5.142 4.985 0.157 RESID 43 (C): CA 54.441 54.441 58.184 -3.743 RESID 43 (C): CB 42.928 42.928 29.390 13.538 RESID 43 (C): H 9.131 9.131 8.560 0.571 RESID 44 (G): N 113.879 113.879 115.781 -1.902 RESID 44 (G): CA 43.550 43.550 45.228 -1.678 RESID 44 (G): H 8.913 8.913 8.506 0.407 RESID 45 (A): N 122.305 122.305 123.655 -1.350 RESID 45 (A): HA 4.524 4.524 4.089 0.435 RESID 45 (A): CA 53.824 53.824 55.169 -1.345 RESID 45 (A): CB 18.722 18.722 19.319 -0.597 RESID 45 (A): H 9.057 9.057 8.597 0.460 RESID 46 (D): N 119.678 119.678 114.966 4.712 RESID 46 (D): HA 4.613 4.613 4.504 0.109 RESID 46 (D): CA 57.097 57.097 55.435 1.662 RESID 46 (D): CB 42.478 42.478 42.183 0.295 RESID 46 (D): H 9.741 9.741 8.835 0.906 RESID 47 (S): N 112.389 112.389 111.293 1.096 RESID 47 (S): HA 4.654 4.654 4.786 -0.132 RESID 47 (S): CA 57.626 57.626 55.920 1.706 RESID 47 (S): CB 64.037 64.037 64.958 -0.921 RESID 47 (S): H 7.798 7.798 7.323 0.475 RESID 48 (P): HA 4.145 4.145 4.457 -0.312 RESID 48 (P): CA 65.130 65.130 64.078 1.052 RESID 48 (P): CB 32.347 32.347 31.968 0.379 RESID 49 (K): N 115.074 115.074 116.699 -1.625 RESID 49 (K): HA 4.217 4.217 4.153 0.064 RESID 49 (K): CA 57.299 57.299 57.523 -0.224 RESID 49 (K): CB 30.913 30.913 31.213 -0.300 RESID 49 (K): H 8.151 8.151 7.960 0.191 RESID 50 (D): N 122.818 122.818 119.454 3.364 RESID 50 (D): HA 4.312 4.312 4.253 0.059 RESID 50 (D): CA 57.249 57.249 56.657 0.592 RESID 50 (D): CB 41.481 41.481 40.659 0.822 RESID 50 (D): H 8.149 8.149 7.556 0.593 RESID 51 (Y): N 114.312 114.312 117.030 -2.718 RESID 51 (Y): HA 4.376 4.376 4.330 0.046 RESID 51 (Y): CA 58.836 58.836 58.987 -0.151 RESID 51 (Y): CB 38.904 38.904 39.036 -0.132 RESID 51 (Y): H 7.260 7.260 7.280 -0.020 RESID 52 (G): N 109.793 109.793 107.203 2.590 RESID 52 (G): CA 45.839 45.839 45.543 0.296 RESID 52 (G): H 7.967 7.967 7.720 0.247 RESID 53 (E): N 123.571 123.571 122.396 1.175 RESID 53 (E): HA 4.202 4.202 4.544 -0.342 RESID 53 (E): CA 57.105 57.105 56.435 0.670 RESID 53 (E): CB 30.020 30.020 30.052 -0.032 RESID 53 (E): H 8.788 8.788 8.523 0.265 RESID 54 (N): N 115.160 115.160 118.972 -3.812 RESID 54 (N): HA 5.222 5.222 4.958 0.264 RESID 54 (N): CA 50.964 50.964 52.212 -1.248 RESID 54 (N): CB 40.400 40.400 39.364 1.036 RESID 54 (N): H 7.853 7.853 8.365 -0.512 RESID 55 (P): HA 4.045 4.045 4.191 -0.146 RESID 55 (P): CA 61.288 61.288 61.529 -0.241 RESID 55 (P): CB 30.671 30.671 31.048 -0.377 RESID 56 (P): HA 4.533 4.533 4.350 0.183 RESID 56 (P): CA 61.694 61.694 62.161 -0.467 RESID 56 (P): CB 33.457 33.457 32.364 1.093 RESID 57 (T): N 116.449 116.449 114.670 1.779 RESID 57 (T): HA 3.832 3.832 3.918 -0.086 RESID 57 (T): CA 65.318 65.318 65.623 -0.305 RESID 57 (T): CB 68.433 68.433 68.765 -0.332 RESID 57 (T): H 8.894 8.894 8.784 0.110 RESID 58 (S): N 113.767 113.767 115.993 -2.226 RESID 58 (S): HA 4.409 4.409 4.407 0.002 RESID 58 (S): CA 59.123 59.123 60.624 -1.501 RESID 58 (S): CB 62.669 62.669 62.023 0.646 RESID 58 (S): H 7.839 7.839 8.333 -0.494 RESID 59 (C): N 117.062 117.062 122.167 -5.105 RESID 59 (C): HA 4.782 4.782 4.496 0.286 RESID 59 (C): CA 60.912 60.912 59.542 1.370 RESID 59 (C): CB 45.817 45.817 26.318 19.499 RESID 59 (C): H 7.397 7.397 7.713 -0.316 RESID 60 (S): N 112.368 112.368 112.648 -0.280 RESID 60 (S): HA 4.258 4.258 4.592 -0.334 RESID 60 (S): CA 56.925 56.925 56.473 0.452 RESID 60 (S): CB 67.049 67.049 66.190 0.859 RESID 60 (S): H 7.486 7.486 7.272 0.214 RESID 61 (K): N 120.402 120.402 121.801 -1.399 RESID 61 (K): HA 4.391 4.391 4.596 -0.205 RESID 61 (K): CA 56.317 56.317 56.833 -0.516 RESID 61 (K): CB 35.944 35.944 34.717 1.227 RESID 61 (K): H 7.918 7.918 8.350 -0.432 RESID 62 (D): N 128.253 128.253 125.607 2.646 RESID 62 (D): HA 4.280 4.280 4.412 -0.132 RESID 62 (D): CA 55.699 55.699 54.670 1.029 RESID 62 (D): CB 39.522 39.522 40.287 -0.765 RESID 62 (D): H 9.517 9.517 8.766 0.751 RESID 63 (G): N 103.421 103.421 104.405 -0.984 RESID 63 (G): CA 45.202 45.202 45.018 0.184 RESID 63 (G): H 8.597 8.597 8.264 0.333 RESID 64 (V): N 122.304 122.304 118.724 3.580 RESID 64 (V): HA 4.059 4.059 4.458 -0.399 RESID 64 (V): CA 61.642 61.642 59.752 1.891 RESID 64 (V): CB 33.283 33.283 35.057 -1.774 RESID 64 (V): H 7.630 7.630 7.165 0.465 RESID 65 (Q): N 126.376 126.376 123.519 2.857 RESID 65 (Q): HA 4.123 4.123 4.305 -0.182 RESID 65 (Q): CA 54.984 54.984 54.090 0.894 RESID 65 (Q): CB 30.137 30.137 31.017 -0.880 RESID 65 (Q): H 8.366 8.366 8.347 0.019 RESID 66 (F): N 126.770 126.770 125.939 0.831 RESID 66 (F): HA 4.925 4.925 4.555 0.370 RESID 66 (F): CA 55.442 55.442 56.698 -1.256 RESID 66 (F): CB 37.592 37.592 37.893 -0.301 RESID 66 (F): H 8.606 8.606 8.260 0.346 RESID 67 (T): N 110.796 110.796 113.361 -2.565 RESID 67 (T): HA 4.378 4.378 4.402 -0.024 RESID 67 (T): CA 62.290 62.290 61.378 0.912 RESID 67 (T): CB 69.730 69.730 69.069 0.661 RESID 67 (T): H 8.105 8.105 8.284 -0.180 RESID 68 (E): N 122.415 122.415 120.247 2.168 RESID 68 (E): HA 4.636 4.636 4.575 0.061 RESID 68 (E): CA 55.269 55.269 54.377 0.892 RESID 68 (E): CB 32.089 32.089 31.718 0.371 RESID 68 (E): H 8.171 8.171 7.847 0.324 RESID 69 (G): N 109.155 109.155 109.389 -0.234 RESID 69 (G): CA 44.361 44.361 44.980 -0.619 RESID 69 (G): H 8.870 8.870 8.629 0.241 RESID 70 (C): N 116.376 116.376 119.118 -2.742 RESID 70 (C): HA 4.445 4.445 4.582 -0.137 RESID 70 (C): CA 56.449 56.449 60.392 -3.942 RESID 70 (C): CB 41.791 41.791 28.092 13.699 RESID 70 (C): H 8.335 8.335 8.519 -0.184 RESID 71 (I): N 121.812 121.812 120.896 0.916 RESID 71 (I): HA 3.519 3.519 3.563 -0.044 RESID 71 (I): CA 66.807 66.807 65.897 0.910 RESID 71 (I): CB 36.826 36.826 37.554 -0.728 RESID 71 (I): H 9.129 9.129 8.611 0.518 RESID 72 (K): N 121.424 121.424 117.901 3.523 RESID 72 (K): HA 4.015 4.015 4.100 -0.085 RESID 72 (K): CA 59.203 59.203 58.640 0.563 RESID 72 (K): CB 32.083 32.083 31.895 0.188 RESID 72 (K): H 8.179 8.179 8.380 -0.201 RESID 73 (K): N 115.131 115.131 120.093 -4.962 RESID 73 (K): HA 4.183 4.183 4.098 0.085 RESID 73 (K): CA 57.742 57.742 58.845 -1.103 RESID 73 (K): CB 32.182 32.182 32.058 0.124 RESID 73 (K): H 7.287 7.287 7.672 -0.385 RESID 74 (V): N 117.637 117.637 116.179 1.458 RESID 74 (V): HA 3.632 3.632 3.719 -0.087 RESID 74 (V): CA 65.939 65.939 66.482 -0.543 RESID 74 (V): CB 31.432 31.432 30.459 0.973 RESID 74 (V): H 8.398 8.398 8.559 -0.161 RESID 75 (S): N 117.090 117.090 116.095 0.995 RESID 75 (S): HA 4.144 4.144 4.163 -0.019 RESID 75 (S): CA 61.816 61.816 61.623 0.193 RESID 75 (S): CB 62.840 62.840 63.096 -0.256 RESID 75 (S): H 8.249 8.249 7.612 0.637 RESID 76 (D): N 121.102 121.102 122.752 -1.650 RESID 76 (D): HA 4.476 4.476 4.394 0.082 RESID 76 (D): CA 56.417 56.417 57.679 -1.262 RESID 76 (D): CB 40.436 40.436 40.856 -0.420 RESID 76 (D): H 8.240 8.240 7.751 0.489 RESID 77 (L): N 119.967 119.967 118.543 1.424 RESID 77 (L): HA 4.211 4.211 4.101 0.110 RESID 77 (L): CA 56.660 56.660 57.878 -1.218 RESID 77 (L): CB 42.216 42.216 41.477 0.739 RESID 77 (L): H 7.728 7.728 7.891 -0.163 RESID 78 (S): N 113.729 113.729 115.643 -1.914 RESID 78 (S): HA 4.379 4.379 4.201 0.178 RESID 78 (S): CA 59.286 59.286 60.716 -1.430 RESID 78 (S): CB 63.761 63.761 63.130 0.631 RESID 78 (S): H 7.873 7.873 7.732 0.141 RESID 79 (K): N 121.616 121.616 120.549 1.067 RESID 79 (K): HA 4.288 4.288 4.186 0.102 RESID 79 (K): CA 56.416 56.416 54.986 1.430 RESID 79 (K): CB 32.842 32.842 32.325 0.517 RESID 79 (K): H 7.741 7.741 7.312 0.429 RESID 80 (A): N 124.562 124.562 122.354 2.208 RESID 80 (A): HA 4.274 4.274 4.133 0.141 RESID 80 (A): CA 52.613 52.613 52.125 0.488 RESID 80 (A): CB 19.270 19.270 19.514 -0.243 RESID 80 (A): H 8.044 8.044 7.294 0.750 N HA C CA CB H RESID 3 (N): -2.489 -0.129 ----- 0.001 0.246 -0.084 RESID 4 (E): 1.321 -0.223 ----- 0.287 0.673 -0.188 RESID 5 (K): 1.890 -0.032 ----- 0.483 -0.821 0.177 RESID 6 (P): ----- -0.145 ----- 0.713 -0.435 ----- RESID 7 (K): 2.339 -0.160 ----- 1.444 -1.634 0.353 RESID 8 (V): -1.013 -0.184 ----- 0.737 -0.002 -0.472 RESID 9 (K): -0.673 0.123 ----- -1.884 0.658 -0.488 RESID 10 (K): 5.705 -0.184 ----- 1.231 1.310 -0.115 RESID 11 (H): -0.629 0.146 ----- -1.780 -0.522 0.417 RESID 12 (I): 2.779 0.225 ----- -1.715 0.721 0.413 RESID 13 (T): 2.677 0.035 ----- -1.538 0.654 0.276 RESID 14 (S): -0.307 0.080 ----- -0.924 0.743 0.380 RESID 15 (A): 0.287 -0.044 ----- 0.021 0.303 0.880 RESID 16 (L): -2.956 -0.269 ----- 0.269 -0.586 -0.149 RESID 17 (K): -0.887 -0.180 ----- -0.441 -0.208 -0.123 RESID 18 (K): -1.186 0.043 ----- -0.258 0.197 0.053 RESID 19 (L): -4.312 0.192 ----- -0.059 0.296 0.124 RESID 20 (V): 3.034 0.054 ----- 1.067 -0.648 0.216 RESID 21 (D): -1.047 -0.002 ----- 0.217 -0.379 0.036 RESID 22 (K): -1.724 0.111 ----- 0.770 1.986 -0.313 RESID 23 (Y): 0.482 -0.385 ----- 1.748 1.419 0.459 RESID 24 (R): -5.468 -0.245 ----- 2.022 0.166 0.070 RESID 25 (N): -3.678 0.281 ----- -1.140 0.698 -0.033 RESID 26 (D): 0.761 0.040 ----- 0.642 0.372 -0.288 RESID 27 (E): 0.448 -0.054 ----- -0.123 0.711 0.262 RESID 28 (H): 1.603 0.131 ----- 0.511 -1.734 0.160 RESID 29 (V): 2.924 -0.297 ----- 0.707 0.051 0.468 RESID 30 (R): -0.755 0.234 ----- 0.541 0.584 0.575 RESID 31 (K): -2.356 0.046 ----- 0.150 0.624 -0.072 RESID 32 (V): -1.772 -0.012 ----- -0.285 0.245 0.235 RESID 33 (F): 1.180 0.031 ----- 0.886 0.233 0.622 RESID 34 (D): -1.597 0.111 ----- 0.787 -1.084 0.990 RESID 35 (E): -0.932 0.107 ----- 0.830 0.270 -0.303 RESID 36 (I): -2.288 -0.125 ----- 1.631 0.863 0.483 RESID 37 (Q): -1.134 0.479 ----- 0.977 -0.311 0.364 RESID 38 (Q): -4.230 0.127 ----- 0.187 1.448 0.270 RESID 39 (K): -1.878 0.251 ----- -0.129 0.855 0.226 RESID 40 (L): -0.888 -0.224 ----- -0.256 -0.819 0.569 RESID 41 (H): 1.438 -0.819 ----- -2.710 -0.659 0.055 RESID 42 (C): 5.781 0.007 ----- -2.178 16.477 0.584 RESID 43 (C): -5.202 0.157 ----- -3.743 13.538 0.571 RESID 44 (G): -1.902 ----- ----- -1.678 ----- 0.407 RESID 45 (A): -1.350 0.435 ----- -1.345 -0.597 0.460 RESID 46 (D): 4.712 0.109 ----- 1.662 0.295 0.906 RESID 47 (S): 1.096 -0.132 ----- 1.706 -0.921 0.475 RESID 48 (P): ----- -0.312 ----- 1.052 0.379 ----- RESID 49 (K): -1.625 0.064 ----- -0.224 -0.300 0.191 RESID 50 (D): 3.364 0.059 ----- 0.592 0.822 0.593 RESID 51 (Y): -2.718 0.046 ----- -0.151 -0.132 -0.020 RESID 52 (G): 2.590 ----- ----- 0.296 ----- 0.247 RESID 53 (E): 1.175 -0.342 ----- 0.670 -0.032 0.265 RESID 54 (N): -3.812 0.264 ----- -1.248 1.036 -0.512 RESID 55 (P): ----- -0.146 ----- -0.241 -0.377 ----- RESID 56 (P): ----- 0.183 ----- -0.467 1.093 ----- RESID 57 (T): 1.779 -0.086 ----- -0.305 -0.332 0.110 RESID 58 (S): -2.226 0.002 ----- -1.501 0.646 -0.494 RESID 59 (C): -5.105 0.286 ----- 1.370 19.499 -0.316 RESID 60 (S): -0.280 -0.334 ----- 0.452 0.859 0.214 RESID 61 (K): -1.399 -0.205 ----- -0.516 1.227 -0.432 RESID 62 (D): 2.646 -0.132 ----- 1.029 -0.765 0.751 RESID 63 (G): -0.984 ----- ----- 0.184 ----- 0.333 RESID 64 (V): 3.580 -0.399 ----- 1.891 -1.774 0.465 RESID 65 (Q): 2.857 -0.182 ----- 0.894 -0.880 0.019 RESID 66 (F): 0.831 0.370 ----- -1.256 -0.301 0.346 RESID 67 (T): -2.565 -0.024 ----- 0.912 0.661 -0.180 RESID 68 (E): 2.168 0.061 ----- 0.892 0.371 0.324 RESID 69 (G): -0.234 ----- ----- -0.619 ----- 0.241 RESID 70 (C): -2.742 -0.137 ----- -3.942 13.699 -0.184 RESID 71 (I): 0.916 -0.044 ----- 0.910 -0.728 0.518 RESID 72 (K): 3.523 -0.085 ----- 0.563 0.188 -0.201 RESID 73 (K): -4.962 0.085 ----- -1.103 0.124 -0.385 RESID 74 (V): 1.458 -0.087 ----- -0.543 0.973 -0.161 RESID 75 (S): 0.995 -0.019 ----- 0.193 -0.256 0.637 RESID 76 (D): -1.650 0.082 ----- -1.262 -0.420 0.489 RESID 77 (L): 1.424 0.110 ----- -1.218 0.739 -0.163 RESID 78 (S): -1.914 0.178 ----- -1.430 0.631 0.141 RESID 79 (K): 1.067 0.102 ----- 1.430 0.517 0.429 RESID 80 (A): 2.208 0.141 ----- 0.488 -0.243 0.750 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 75 Average Difference: 0.180 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 83 Average Difference: 0.002 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 79 Average Difference: 0.023 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 3.767 ppm Count: 75 Average Difference: -0.960 +/- 3.667 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 75 Average Difference: -0.192 +/- 0.360 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 116.683 -1.029 RESID 2 (S): HA 4.496 4.496 4.631 -0.135 RESID 2 (S): CA 58.438 58.438 57.679 0.758 RESID 2 (S): CB 63.859 63.859 64.096 -0.237 RESID 2 (S): H 8.716 8.716 8.323 0.393 RESID 3 (N): N 120.885 120.885 118.443 2.442 RESID 3 (N): HA 4.728 4.728 4.485 0.243 RESID 3 (N): CA 53.319 53.319 54.001 -0.682 RESID 3 (N): CB 38.647 38.647 37.270 1.377 RESID 3 (N): H 8.703 8.703 8.647 0.056 RESID 4 (E): N 120.920 120.920 120.556 0.364 RESID 4 (E): HA 4.272 4.272 4.452 -0.180 RESID 4 (E): CA 56.434 56.434 56.278 0.156 RESID 4 (E): CB 30.469 30.469 29.408 1.061 RESID 4 (E): H 8.261 8.261 8.513 -0.252 RESID 5 (K): N 124.113 124.113 123.353 0.760 RESID 5 (K): HA 4.548 4.548 4.626 -0.078 RESID 5 (K): CA 54.630 54.630 54.598 0.032 RESID 5 (K): CB 32.094 32.094 32.645 -0.550 RESID 5 (K): H 8.452 8.452 8.325 0.127 RESID 6 (P): HA 4.382 4.382 4.517 -0.135 RESID 6 (P): CA 63.366 63.366 62.584 0.782 RESID 6 (P): CB 32.133 32.133 32.583 -0.450 RESID 7 (K): N 121.721 121.721 120.254 1.467 RESID 7 (K): HA 4.282 4.282 4.524 -0.242 RESID 7 (K): CA 56.580 56.580 55.478 1.101 RESID 7 (K): CB 32.989 32.989 33.990 -1.001 RESID 7 (K): H 8.449 8.449 8.204 0.245 RESID 8 (V): N 121.294 121.294 122.881 -1.587 RESID 8 (V): HA 4.030 4.030 4.281 -0.251 RESID 8 (V): CA 62.751 62.751 61.485 1.266 RESID 8 (V): CB 32.778 32.778 34.633 -1.855 RESID 8 (V): H 8.062 8.062 8.298 -0.236 RESID 9 (K): N 125.108 125.108 124.671 0.437 RESID 9 (K): HA 4.201 4.201 4.219 -0.018 RESID 9 (K): CA 57.275 57.275 58.412 -1.137 RESID 9 (K): CB 32.882 32.882 32.422 0.460 RESID 9 (K): H 8.429 8.429 8.857 -0.428 RESID 10 (K): N 122.428 122.428 119.141 3.287 RESID 10 (K): HA 4.200 4.200 4.381 -0.181 RESID 10 (K): CA 57.424 57.424 56.170 1.254 RESID 10 (K): CB 32.908 32.908 31.800 1.108 RESID 10 (K): H 8.322 8.322 8.454 -0.132 RESID 11 (H): N 119.909 119.909 120.510 -0.601 RESID 11 (H): HA 4.611 4.611 4.353 0.258 RESID 11 (H): CA 56.994 56.994 59.072 -2.078 RESID 11 (H): CB 29.609 29.609 30.376 -0.767 RESID 11 (H): H 8.402 8.402 7.577 0.825 RESID 12 (I): N 121.819 121.819 118.830 2.989 RESID 12 (I): HA 3.859 3.859 3.682 0.177 RESID 12 (I): CA 63.365 63.365 65.396 -2.031 RESID 12 (I): CB 38.355 38.355 37.763 0.592 RESID 12 (I): H 8.152 8.152 7.653 0.499 RESID 13 (T): N 116.420 116.420 114.124 2.296 RESID 13 (T): HA 3.933 3.933 3.869 0.064 RESID 13 (T): CA 64.847 64.847 66.364 -1.517 RESID 13 (T): CB 68.899 68.899 68.349 0.550 RESID 13 (T): H 8.095 8.095 8.394 -0.299 RESID 14 (S): N 116.367 116.367 116.879 -0.512 RESID 14 (S): HA 4.230 4.230 4.159 0.071 RESID 14 (S): CA 60.111 60.111 61.157 -1.046 RESID 14 (S): CB 63.317 63.317 63.120 0.197 RESID 14 (S): H 8.111 8.111 7.566 0.545 RESID 15 (A): N 124.756 124.756 124.793 -0.037 RESID 15 (A): HA 4.130 4.130 3.948 0.182 RESID 15 (A): CA 54.838 54.838 54.964 -0.126 RESID 15 (A): CB 18.765 18.765 18.112 0.653 RESID 15 (A): H 8.248 8.248 8.096 0.152 RESID 16 (L): N 116.067 116.067 119.497 -3.430 RESID 16 (L): HA 4.039 4.039 4.102 -0.063 RESID 16 (L): CA 57.875 57.875 58.492 -0.617 RESID 16 (L): CB 41.392 41.392 41.746 -0.354 RESID 16 (L): H 8.188 8.188 8.622 -0.434 RESID 17 (K): N 119.021 119.021 116.628 2.393 RESID 17 (K): HA 3.829 3.829 4.002 -0.173 RESID 17 (K): CA 58.926 58.926 59.119 -0.193 RESID 17 (K): CB 31.963 31.963 31.963 0.000 RESID 17 (K): H 7.870 7.870 7.684 0.186 RESID 18 (K): N 117.677 117.677 119.000 -1.323 RESID 18 (K): HA 4.111 4.111 4.130 -0.019 RESID 18 (K): CA 58.704 58.704 58.110 0.594 RESID 18 (K): CB 32.220 32.220 32.548 -0.328 RESID 18 (K): H 7.598 7.598 7.503 0.095 RESID 19 (L): N 117.430 117.430 121.418 -3.988 RESID 19 (L): HA 4.075 4.075 3.850 0.225 RESID 19 (L): CA 57.521 57.521 57.764 -0.243 RESID 19 (L): CB 41.955 41.955 41.640 0.315 RESID 19 (L): H 7.594 7.594 8.275 -0.681 RESID 20 (V): N 118.252 118.252 116.291 1.961 RESID 20 (V): HA 3.363 3.363 3.221 0.142 RESID 20 (V): CA 66.046 66.046 64.764 1.281 RESID 20 (V): CB 31.156 31.156 31.192 -0.036 RESID 20 (V): H 7.662 7.662 7.419 0.243 RESID 21 (D): N 119.557 119.557 116.259 3.298 RESID 21 (D): HA 4.470 4.470 4.464 0.006 RESID 21 (D): CA 56.646 56.646 56.409 0.237 RESID 21 (D): CB 40.915 40.915 41.114 -0.199 RESID 21 (D): H 7.645 7.645 7.374 0.271 RESID 22 (K): N 117.493 117.493 119.300 -1.807 RESID 22 (K): HA 4.555 4.555 4.291 0.264 RESID 22 (K): CA 56.271 56.271 56.743 -0.472 RESID 22 (K): CB 33.805 33.805 32.355 1.450 RESID 22 (K): H 7.782 7.782 7.692 0.090 RESID 23 (Y): N 121.877 121.877 121.464 0.413 RESID 23 (Y): HA 3.699 3.699 4.096 -0.397 RESID 23 (Y): CA 63.376 63.376 62.035 1.341 RESID 23 (Y): CB 40.332 40.332 38.867 1.465 RESID 23 (Y): H 7.738 7.738 7.410 0.328 RESID 24 (R): N 111.739 111.739 116.539 -4.800 RESID 24 (R): HA 4.142 4.142 4.323 -0.181 RESID 24 (R): CA 57.874 57.874 56.767 1.107 RESID 24 (R): CB 29.799 29.799 29.796 0.003 RESID 24 (R): H 8.577 8.577 8.476 0.101 RESID 25 (N): N 113.359 113.359 117.276 -3.917 RESID 25 (N): HA 5.020 5.020 4.789 0.231 RESID 25 (N): CA 53.315 53.315 54.218 -0.903 RESID 25 (N): CB 40.874 40.874 40.740 0.134 RESID 25 (N): H 7.711 7.711 7.677 0.034 RESID 26 (D): N 120.181 120.181 120.478 -0.297 RESID 26 (D): HA 4.931 4.931 4.875 0.056 RESID 26 (D): CA 53.596 53.596 52.924 0.672 RESID 26 (D): CB 43.635 43.635 43.127 0.508 RESID 26 (D): H 7.424 7.424 8.202 -0.778 RESID 27 (E): N 126.678 126.678 125.513 1.165 RESID 27 (E): HA 3.802 3.802 3.967 -0.165 RESID 27 (E): CA 59.190 59.190 58.529 0.661 RESID 27 (E): CB 29.759 29.759 29.274 0.485 RESID 27 (E): H 9.073 9.073 8.868 0.205 RESID 28 (H): N 118.927 118.927 120.275 -1.348 RESID 28 (H): HA 4.411 4.411 4.325 0.086 RESID 28 (H): CA 58.777 58.777 58.181 0.596 RESID 28 (H): CB 27.817 27.817 30.076 -2.259 RESID 28 (H): H 8.585 8.585 7.519 1.066 RESID 29 (V): N 120.860 120.860 118.900 1.960 RESID 29 (V): HA 3.440 3.440 3.806 -0.366 RESID 29 (V): CA 66.677 66.677 64.728 1.949 RESID 29 (V): CB 31.504 31.504 31.316 0.188 RESID 29 (V): H 7.811 7.811 7.994 -0.183 RESID 30 (R): N 119.042 119.042 118.375 0.667 RESID 30 (R): HA 3.876 3.876 3.745 0.131 RESID 30 (R): CA 60.274 60.274 60.035 0.239 RESID 30 (R): CB 30.055 30.055 29.332 0.723 RESID 30 (R): H 7.919 7.919 7.619 0.300 RESID 31 (K): N 116.630 116.630 118.118 -1.488 RESID 31 (K): HA 4.126 4.126 4.143 -0.017 RESID 31 (K): CA 59.585 59.585 59.283 0.302 RESID 31 (K): CB 32.463 32.463 31.720 0.743 RESID 31 (K): H 7.583 7.583 7.731 -0.148 RESID 32 (V): N 118.507 118.507 120.755 -2.248 RESID 32 (V): HA 3.785 3.785 3.916 -0.131 RESID 32 (V): CA 66.099 66.099 65.051 1.048 RESID 32 (V): CB 32.270 32.270 31.522 0.748 RESID 32 (V): H 7.576 7.576 7.496 0.080 RESID 33 (F): N 120.874 120.874 119.895 0.979 RESID 33 (F): HA 4.276 4.276 4.201 0.075 RESID 33 (F): CA 61.515 61.515 61.701 -0.186 RESID 33 (F): CB 39.353 39.353 39.093 0.260 RESID 33 (F): H 9.246 9.246 9.204 0.042 RESID 34 (D): N 119.331 119.331 120.744 -1.413 RESID 34 (D): HA 4.528 4.528 4.451 0.077 RESID 34 (D): CA 58.608 58.608 57.975 0.633 RESID 34 (D): CB 39.921 39.921 40.859 -0.938 RESID 34 (D): H 9.507 9.507 8.405 1.102 RESID 35 (E): N 118.378 118.378 119.941 -1.563 RESID 35 (E): HA 4.201 4.201 4.093 0.108 RESID 35 (E): CA 59.722 59.722 59.185 0.537 RESID 35 (E): CB 29.559 29.559 29.839 -0.280 RESID 35 (E): H 7.334 7.334 7.569 -0.235 RESID 36 (I): N 119.241 119.241 120.615 -1.374 RESID 36 (I): HA 3.443 3.443 3.570 -0.127 RESID 36 (I): CA 66.761 66.761 65.425 1.336 RESID 36 (I): CB 38.452 38.452 37.670 0.782 RESID 36 (I): H 8.054 8.054 7.909 0.145 RESID 37 (Q): N 117.541 117.541 118.774 -1.233 RESID 37 (Q): HA 4.405 4.405 3.873 0.532 RESID 37 (Q): CA 60.016 60.016 59.018 0.998 RESID 37 (Q): CB 28.383 28.383 28.678 -0.295 RESID 37 (Q): H 8.517 8.517 8.287 0.230 RESID 38 (Q): N 113.900 113.900 118.159 -4.259 RESID 38 (Q): HA 4.244 4.244 4.140 0.104 RESID 38 (Q): CA 58.522 58.522 58.307 0.215 RESID 38 (Q): CB 30.195 30.195 28.762 1.433 RESID 38 (Q): H 8.023 8.023 7.753 0.270 RESID 39 (K): N 117.850 117.850 119.880 -2.030 RESID 39 (K): HA 4.156 4.156 3.907 0.249 RESID 39 (K): CA 58.883 58.883 59.050 -0.167 RESID 39 (K): CB 32.919 32.919 32.087 0.832 RESID 39 (K): H 8.480 8.480 8.232 0.248 RESID 40 (L): N 114.726 114.726 115.831 -1.105 RESID 40 (L): HA 4.183 4.183 4.362 -0.179 RESID 40 (L): CA 54.230 54.230 54.406 -0.176 RESID 40 (L): CB 41.789 41.789 42.498 -0.709 RESID 40 (L): H 8.427 8.427 7.846 0.581 RESID 41 (H): N 115.299 115.299 114.300 0.999 RESID 41 (H): HA 2.445 2.445 3.243 -0.798 RESID 41 (H): CA 53.723 53.723 56.506 -2.783 RESID 41 (H): CB 25.218 25.218 25.619 -0.401 RESID 41 (H): H 7.466 7.466 7.344 0.122 RESID 42 (C): N 116.999 116.999 111.350 5.649 RESID 42 (C): HA 5.064 5.064 4.869 0.195 RESID 42 (C): CA 53.833 53.833 56.050 -2.217 RESID 42 (C): CB 47.778 47.778 31.555 16.223 RESID 42 (C): H 8.205 8.205 7.720 0.485 RESID 43 (C): N 117.175 117.175 121.420 -4.245 RESID 43 (C): HA 5.142 5.142 5.094 0.048 RESID 43 (C): CA 54.441 54.441 58.134 -3.693 RESID 43 (C): CB 42.928 42.928 30.128 12.800 RESID 43 (C): H 9.131 9.131 8.427 0.704 RESID 44 (G): N 113.879 113.879 114.877 -0.998 RESID 44 (G): CA 43.550 43.550 45.858 -2.308 RESID 44 (G): H 8.913 8.913 8.645 0.268 RESID 45 (A): N 122.305 122.305 122.461 -0.156 RESID 45 (A): HA 4.524 4.524 4.255 0.269 RESID 45 (A): CA 53.824 53.824 54.660 -0.836 RESID 45 (A): CB 18.722 18.722 20.337 -1.615 RESID 45 (A): H 9.057 9.057 8.180 0.877 RESID 46 (D): N 119.678 119.678 114.229 5.449 RESID 46 (D): HA 4.613 4.613 4.886 -0.273 RESID 46 (D): CA 57.097 57.097 53.683 3.414 RESID 46 (D): CB 42.478 42.478 43.561 -1.083 RESID 46 (D): H 9.741 9.741 8.051 1.690 RESID 47 (S): N 112.389 112.389 111.923 0.466 RESID 47 (S): HA 4.654 4.654 4.752 -0.098 RESID 47 (S): CA 57.626 57.626 56.224 1.401 RESID 47 (S): CB 64.037 64.037 63.902 0.135 RESID 47 (S): H 7.798 7.798 7.325 0.473 RESID 48 (P): HA 4.145 4.145 4.579 -0.434 RESID 48 (P): CA 65.130 65.130 64.342 0.788 RESID 48 (P): CB 32.347 32.347 31.937 0.410 RESID 49 (K): N 115.074 115.074 118.492 -3.418 RESID 49 (K): HA 4.217 4.217 4.140 0.077 RESID 49 (K): CA 57.299 57.299 57.694 -0.395 RESID 49 (K): CB 30.913 30.913 31.504 -0.591 RESID 49 (K): H 8.151 8.151 8.287 -0.136 RESID 50 (D): N 122.818 122.818 119.326 3.492 RESID 50 (D): HA 4.312 4.312 4.289 0.023 RESID 50 (D): CA 57.249 57.249 56.920 0.329 RESID 50 (D): CB 41.481 41.481 40.269 1.212 RESID 50 (D): H 8.149 8.149 7.762 0.387 RESID 51 (Y): N 114.312 114.312 117.059 -2.747 RESID 51 (Y): HA 4.376 4.376 4.349 0.027 RESID 51 (Y): CA 58.836 58.836 59.571 -0.735 RESID 51 (Y): CB 38.904 38.904 39.299 -0.395 RESID 51 (Y): H 7.260 7.260 7.356 -0.096 RESID 52 (G): N 109.793 109.793 106.828 2.965 RESID 52 (G): CA 45.839 45.839 45.502 0.337 RESID 52 (G): H 7.967 7.967 7.627 0.340 RESID 53 (E): N 123.571 123.571 123.042 0.529 RESID 53 (E): HA 4.202 4.202 4.555 -0.353 RESID 53 (E): CA 57.105 57.105 56.158 0.947 RESID 53 (E): CB 30.020 30.020 29.932 0.088 RESID 53 (E): H 8.788 8.788 8.588 0.200 RESID 54 (N): N 115.160 115.160 118.939 -3.779 RESID 54 (N): HA 5.222 5.222 4.957 0.265 RESID 54 (N): CA 50.964 50.964 52.231 -1.267 RESID 54 (N): CB 40.400 40.400 39.482 0.918 RESID 54 (N): H 7.853 7.853 8.414 -0.561 RESID 55 (P): HA 4.045 4.045 4.287 -0.242 RESID 55 (P): CA 61.288 61.288 61.503 -0.215 RESID 55 (P): CB 30.671 30.671 31.306 -0.635 RESID 56 (P): HA 4.533 4.533 4.327 0.206 RESID 56 (P): CA 61.694 61.694 62.155 -0.461 RESID 56 (P): CB 33.457 33.457 32.240 1.217 RESID 57 (T): N 116.449 116.449 114.851 1.598 RESID 57 (T): HA 3.832 3.832 3.952 -0.120 RESID 57 (T): CA 65.318 65.318 65.183 0.135 RESID 57 (T): CB 68.433 68.433 68.845 -0.412 RESID 57 (T): H 8.894 8.894 8.815 0.079 RESID 58 (S): N 113.767 113.767 116.121 -2.354 RESID 58 (S): HA 4.409 4.409 4.432 -0.023 RESID 58 (S): CA 59.123 59.123 60.848 -1.725 RESID 58 (S): CB 62.669 62.669 62.436 0.233 RESID 58 (S): H 7.839 7.839 8.365 -0.526 RESID 59 (C): N 117.062 117.062 121.872 -4.810 RESID 59 (C): HA 4.782 4.782 4.565 0.217 RESID 59 (C): CA 60.912 60.912 59.326 1.586 RESID 59 (C): CB 45.817 45.817 26.285 19.532 RESID 59 (C): H 7.397 7.397 7.688 -0.291 RESID 60 (S): N 112.368 112.368 112.475 -0.107 RESID 60 (S): HA 4.258 4.258 4.588 -0.330 RESID 60 (S): CA 56.925 56.925 56.306 0.619 RESID 60 (S): CB 67.049 67.049 66.294 0.755 RESID 60 (S): H 7.486 7.486 7.295 0.191 RESID 61 (K): N 120.402 120.402 122.033 -1.631 RESID 61 (K): HA 4.391 4.391 4.561 -0.170 RESID 61 (K): CA 56.317 56.317 57.244 -0.927 RESID 61 (K): CB 35.944 35.944 34.951 0.993 RESID 61 (K): H 7.918 7.918 8.288 -0.370 RESID 62 (D): N 128.253 128.253 124.519 3.734 RESID 62 (D): HA 4.280 4.280 4.353 -0.073 RESID 62 (D): CA 55.699 55.699 55.096 0.603 RESID 62 (D): CB 39.522 39.522 39.977 -0.456 RESID 62 (D): H 9.517 9.517 8.905 0.612 RESID 63 (G): N 103.421 103.421 104.372 -0.951 RESID 63 (G): CA 45.202 45.202 45.348 -0.146 RESID 63 (G): H 8.597 8.597 8.436 0.161 RESID 64 (V): N 122.304 122.304 119.057 3.247 RESID 64 (V): HA 4.059 4.059 4.275 -0.216 RESID 64 (V): CA 61.642 61.642 60.460 1.182 RESID 64 (V): CB 33.283 33.283 35.470 -2.187 RESID 64 (V): H 7.630 7.630 7.144 0.486 RESID 65 (Q): N 126.376 126.376 124.090 2.286 RESID 65 (Q): HA 4.123 4.123 4.259 -0.136 RESID 65 (Q): CA 54.984 54.984 54.338 0.646 RESID 65 (Q): CB 30.137 30.137 30.787 -0.650 RESID 65 (Q): H 8.366 8.366 8.375 -0.009 RESID 66 (F): N 126.770 126.770 126.245 0.525 RESID 66 (F): HA 4.925 4.925 4.543 0.382 RESID 66 (F): CA 55.442 55.442 57.160 -1.718 RESID 66 (F): CB 37.592 37.592 38.134 -0.542 RESID 66 (F): H 8.606 8.606 8.336 0.270 RESID 67 (T): N 110.796 110.796 113.746 -2.950 RESID 67 (T): HA 4.378 4.378 4.466 -0.088 RESID 67 (T): CA 62.290 62.290 61.722 0.568 RESID 67 (T): CB 69.730 69.730 69.037 0.693 RESID 67 (T): H 8.105 8.105 8.643 -0.538 RESID 68 (E): N 122.415 122.415 121.804 0.611 RESID 68 (E): HA 4.636 4.636 4.669 -0.033 RESID 68 (E): CA 55.269 55.269 54.761 0.507 RESID 68 (E): CB 32.089 32.089 33.076 -0.987 RESID 68 (E): H 8.171 8.171 7.988 0.183 RESID 69 (G): N 109.155 109.155 107.679 1.476 RESID 69 (G): CA 44.361 44.361 44.185 0.176 RESID 69 (G): H 8.870 8.870 8.540 0.330 RESID 70 (C): N 116.376 116.376 118.448 -2.072 RESID 70 (C): HA 4.445 4.445 4.649 -0.204 RESID 70 (C): CA 56.449 56.449 59.715 -3.266 RESID 70 (C): CB 41.791 41.791 28.286 13.505 RESID 70 (C): H 8.335 8.335 8.165 0.170 RESID 71 (I): N 121.812 121.812 121.280 0.532 RESID 71 (I): HA 3.519 3.519 3.600 -0.081 RESID 71 (I): CA 66.807 66.807 65.809 0.998 RESID 71 (I): CB 36.826 36.826 37.445 -0.619 RESID 71 (I): H 9.129 9.129 8.267 0.862 RESID 72 (K): N 121.424 121.424 118.700 2.724 RESID 72 (K): HA 4.015 4.015 4.137 -0.122 RESID 72 (K): CA 59.203 59.203 59.101 0.102 RESID 72 (K): CB 32.083 32.083 31.925 0.158 RESID 72 (K): H 8.179 8.179 8.418 -0.239 RESID 73 (K): N 115.131 115.131 119.416 -4.285 RESID 73 (K): HA 4.183 4.183 4.131 0.052 RESID 73 (K): CA 57.742 57.742 58.769 -1.027 RESID 73 (K): CB 32.182 32.182 32.147 0.035 RESID 73 (K): H 7.287 7.287 7.900 -0.613 RESID 74 (V): N 117.637 117.637 116.330 1.307 RESID 74 (V): HA 3.632 3.632 3.780 -0.148 RESID 74 (V): CA 65.939 65.939 66.409 -0.470 RESID 74 (V): CB 31.432 31.432 30.710 0.722 RESID 74 (V): H 8.398 8.398 8.363 0.035 RESID 75 (S): N 117.090 117.090 116.870 0.220 RESID 75 (S): HA 4.144 4.144 4.090 0.054 RESID 75 (S): CA 61.816 61.816 62.146 -0.330 RESID 75 (S): CB 62.840 62.840 62.939 -0.099 RESID 75 (S): H 8.249 8.249 7.575 0.674 RESID 76 (D): N 121.102 121.102 122.723 -1.621 RESID 76 (D): HA 4.476 4.476 4.376 0.100 RESID 76 (D): CA 56.417 56.417 57.353 -0.936 RESID 76 (D): CB 40.436 40.436 40.807 -0.371 RESID 76 (D): H 8.240 8.240 7.670 0.570 RESID 77 (L): N 119.967 119.967 116.655 3.312 RESID 77 (L): HA 4.211 4.211 4.295 -0.084 RESID 77 (L): CA 56.660 56.660 57.115 -0.455 RESID 77 (L): CB 42.216 42.216 41.724 0.492 RESID 77 (L): H 7.728 7.728 7.466 0.262 RESID 78 (S): N 113.729 113.729 114.307 -0.578 RESID 78 (S): HA 4.379 4.379 4.209 0.170 RESID 78 (S): CA 59.286 59.286 61.034 -1.748 RESID 78 (S): CB 63.761 63.761 63.331 0.430 RESID 78 (S): H 7.873 7.873 7.842 0.031 RESID 79 (K): N 121.616 121.616 119.783 1.833 RESID 79 (K): HA 4.288 4.288 4.197 0.091 RESID 79 (K): CA 56.416 56.416 57.157 -0.741 RESID 79 (K): CB 32.842 32.842 33.154 -0.312 RESID 79 (K): H 7.741 7.741 7.857 -0.116 RESID 80 (A): N 124.562 124.562 122.061 2.501 RESID 80 (A): HA 4.274 4.274 4.200 0.074 RESID 80 (A): CA 52.613 52.613 52.645 -0.032 RESID 80 (A): CB 19.270 19.270 19.461 -0.191 RESID 80 (A): H 8.044 8.044 7.431 0.613 N HA C CA CB H RESID 3 (N): 2.442 0.243 ----- -0.682 1.377 0.056 RESID 4 (E): 0.364 -0.180 ----- 0.156 1.061 -0.252 RESID 5 (K): 0.760 -0.078 ----- 0.032 -0.550 0.127 RESID 6 (P): ----- -0.135 ----- 0.782 -0.450 ----- RESID 7 (K): 1.467 -0.242 ----- 1.101 -1.001 0.245 RESID 8 (V): -1.587 -0.251 ----- 1.266 -1.855 -0.236 RESID 9 (K): 0.437 -0.018 ----- -1.137 0.460 -0.428 RESID 10 (K): 3.287 -0.181 ----- 1.254 1.108 -0.132 RESID 11 (H): -0.601 0.258 ----- -2.078 -0.767 0.825 RESID 12 (I): 2.989 0.177 ----- -2.031 0.592 0.499 RESID 13 (T): 2.296 0.064 ----- -1.517 0.550 -0.299 RESID 14 (S): -0.512 0.071 ----- -1.046 0.197 0.545 RESID 15 (A): -0.037 0.182 ----- -0.126 0.653 0.152 RESID 16 (L): -3.430 -0.063 ----- -0.617 -0.354 -0.434 RESID 17 (K): 2.393 -0.173 ----- -0.193 0.000 0.186 RESID 18 (K): -1.323 -0.019 ----- 0.594 -0.328 0.095 RESID 19 (L): -3.988 0.225 ----- -0.243 0.315 -0.681 RESID 20 (V): 1.961 0.142 ----- 1.281 -0.036 0.243 RESID 21 (D): 3.298 0.006 ----- 0.237 -0.199 0.271 RESID 22 (K): -1.807 0.264 ----- -0.472 1.450 0.090 RESID 23 (Y): 0.413 -0.397 ----- 1.341 1.465 0.328 RESID 24 (R): -4.800 -0.181 ----- 1.107 0.003 0.101 RESID 25 (N): -3.917 0.231 ----- -0.903 0.134 0.034 RESID 26 (D): -0.297 0.056 ----- 0.672 0.508 -0.778 RESID 27 (E): 1.165 -0.165 ----- 0.661 0.485 0.205 RESID 28 (H): -1.348 0.086 ----- 0.596 -2.259 1.066 RESID 29 (V): 1.960 -0.366 ----- 1.949 0.188 -0.183 RESID 30 (R): 0.667 0.131 ----- 0.239 0.723 0.300 RESID 31 (K): -1.488 -0.017 ----- 0.302 0.743 -0.148 RESID 32 (V): -2.248 -0.131 ----- 1.048 0.748 0.080 RESID 33 (F): 0.979 0.075 ----- -0.186 0.260 0.042 RESID 34 (D): -1.413 0.077 ----- 0.633 -0.938 1.102 RESID 35 (E): -1.563 0.108 ----- 0.537 -0.280 -0.235 RESID 36 (I): -1.374 -0.127 ----- 1.336 0.782 0.145 RESID 37 (Q): -1.233 0.532 ----- 0.998 -0.295 0.230 RESID 38 (Q): -4.259 0.104 ----- 0.215 1.433 0.270 RESID 39 (K): -2.030 0.249 ----- -0.167 0.832 0.248 RESID 40 (L): -1.105 -0.179 ----- -0.176 -0.709 0.581 RESID 41 (H): 0.999 -0.798 ----- -2.783 -0.401 0.122 RESID 42 (C): 5.649 0.195 ----- -2.217 16.223 0.485 RESID 43 (C): -4.245 0.048 ----- -3.693 12.800 0.704 RESID 44 (G): -0.998 ----- ----- -2.308 ----- 0.268 RESID 45 (A): -0.156 0.269 ----- -0.836 -1.615 0.877 RESID 46 (D): 5.449 -0.273 ----- 3.414 -1.083 1.690 RESID 47 (S): 0.466 -0.098 ----- 1.401 0.135 0.473 RESID 48 (P): ----- -0.434 ----- 0.788 0.410 ----- RESID 49 (K): -3.418 0.077 ----- -0.395 -0.591 -0.136 RESID 50 (D): 3.492 0.023 ----- 0.329 1.212 0.387 RESID 51 (Y): -2.747 0.027 ----- -0.735 -0.395 -0.096 RESID 52 (G): 2.965 ----- ----- 0.337 ----- 0.340 RESID 53 (E): 0.529 -0.353 ----- 0.947 0.088 0.200 RESID 54 (N): -3.779 0.265 ----- -1.267 0.918 -0.561 RESID 55 (P): ----- -0.242 ----- -0.215 -0.635 ----- RESID 56 (P): ----- 0.206 ----- -0.461 1.217 ----- RESID 57 (T): 1.598 -0.120 ----- 0.135 -0.412 0.079 RESID 58 (S): -2.354 -0.023 ----- -1.725 0.233 -0.526 RESID 59 (C): -4.810 0.217 ----- 1.586 19.532 -0.291 RESID 60 (S): -0.107 -0.330 ----- 0.619 0.755 0.191 RESID 61 (K): -1.631 -0.170 ----- -0.927 0.993 -0.370 RESID 62 (D): 3.734 -0.073 ----- 0.603 -0.456 0.612 RESID 63 (G): -0.951 ----- ----- -0.146 ----- 0.161 RESID 64 (V): 3.247 -0.216 ----- 1.182 -2.187 0.486 RESID 65 (Q): 2.286 -0.136 ----- 0.646 -0.650 -0.009 RESID 66 (F): 0.525 0.382 ----- -1.718 -0.542 0.270 RESID 67 (T): -2.950 -0.088 ----- 0.568 0.693 -0.538 RESID 68 (E): 0.611 -0.033 ----- 0.507 -0.987 0.183 RESID 69 (G): 1.476 ----- ----- 0.176 ----- 0.330 RESID 70 (C): -2.072 -0.204 ----- -3.266 13.505 0.170 RESID 71 (I): 0.532 -0.081 ----- 0.998 -0.619 0.862 RESID 72 (K): 2.724 -0.122 ----- 0.102 0.158 -0.239 RESID 73 (K): -4.285 0.052 ----- -1.027 0.035 -0.613 RESID 74 (V): 1.307 -0.148 ----- -0.470 0.722 0.035 RESID 75 (S): 0.220 0.054 ----- -0.330 -0.099 0.674 RESID 76 (D): -1.621 0.100 ----- -0.936 -0.371 0.570 RESID 77 (L): 3.312 -0.084 ----- -0.455 0.492 0.262 RESID 78 (S): -0.578 0.170 ----- -1.748 0.430 0.031 RESID 79 (K): 1.833 0.091 ----- -0.741 -0.312 -0.116 RESID 80 (A): 2.501 0.074 ----- -0.032 -0.191 0.613 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 75 Average Difference: 0.077 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 83 Average Difference: 0.018 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 79 Average Difference: 0.083 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 3.721 ppm Count: 75 Average Difference: -0.864 +/- 3.644 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 75 Average Difference: -0.163 +/- 0.436 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.654 115.654 117.717 -2.063 RESID 2 (S): HA 4.496 4.496 4.644 -0.148 RESID 2 (S): CA 58.438 58.438 57.707 0.731 RESID 2 (S): CB 63.859 63.859 66.073 -2.214 RESID 2 (S): H 8.716 8.716 8.115 0.601 RESID 3 (N): N 120.885 120.885 121.670 -0.785 RESID 3 (N): HA 4.728 4.728 4.546 0.182 RESID 3 (N): CA 53.319 53.319 54.128 -0.809 RESID 3 (N): CB 38.647 38.647 39.282 -0.635 RESID 3 (N): H 8.703 8.703 8.836 -0.133 RESID 4 (E): N 120.920 120.920 121.114 -0.194 RESID 4 (E): HA 4.272 4.272 4.357 -0.085 RESID 4 (E): CA 56.434 56.434 55.961 0.473 RESID 4 (E): CB 30.469 30.469 30.082 0.387 RESID 4 (E): H 8.261 8.261 8.214 0.047 RESID 5 (K): N 124.113 124.113 128.392 -4.279 RESID 5 (K): HA 4.548 4.548 4.816 -0.268 RESID 5 (K): CA 54.630 54.630 53.265 1.365 RESID 5 (K): CB 32.094 32.094 31.246 0.848 RESID 5 (K): H 8.452 8.452 8.519 -0.067 RESID 6 (P): HA 4.382 4.382 4.525 -0.143 RESID 6 (P): CA 63.366 63.366 62.599 0.767 RESID 6 (P): CB 32.133 32.133 32.409 -0.276 RESID 7 (K): N 121.721 121.721 120.545 1.176 RESID 7 (K): HA 4.282 4.282 4.461 -0.179 RESID 7 (K): CA 56.580 56.580 55.663 0.917 RESID 7 (K): CB 32.989 32.989 32.654 0.335 RESID 7 (K): H 8.449 8.449 8.313 0.136 RESID 8 (V): N 121.294 121.294 123.034 -1.740 RESID 8 (V): HA 4.030 4.030 4.226 -0.196 RESID 8 (V): CA 62.751 62.751 60.424 2.327 RESID 8 (V): CB 32.778 32.778 34.021 -1.243 RESID 8 (V): H 8.062 8.062 8.333 -0.271 RESID 9 (K): N 125.108 125.108 123.544 1.564 RESID 9 (K): HA 4.201 4.201 3.980 0.221 RESID 9 (K): CA 57.275 57.275 59.005 -1.730 RESID 9 (K): CB 32.882 32.882 32.342 0.540 RESID 9 (K): H 8.429 8.429 8.776 -0.347 RESID 10 (K): N 122.428 122.428 115.930 6.498 RESID 10 (K): HA 4.200 4.200 4.419 -0.219 RESID 10 (K): CA 57.424 57.424 57.070 0.354 RESID 10 (K): CB 32.908 32.908 31.103 1.805 RESID 10 (K): H 8.322 8.322 8.280 0.042 RESID 11 (H): N 119.909 119.909 116.357 3.552 RESID 11 (H): HA 4.611 4.611 4.516 0.095 RESID 11 (H): CA 56.994 56.994 57.230 -0.236 RESID 11 (H): CB 29.609 29.609 29.718 -0.109 RESID 11 (H): H 8.402 8.402 8.511 -0.109 RESID 12 (I): N 121.819 121.819 120.835 0.984 RESID 12 (I): HA 3.859 3.859 3.394 0.465 RESID 12 (I): CA 63.365 63.365 64.061 -0.696 RESID 12 (I): CB 38.355 38.355 36.472 1.883 RESID 12 (I): H 8.152 8.152 7.866 0.286 RESID 13 (T): N 116.420 116.420 113.997 2.423 RESID 13 (T): HA 3.933 3.933 3.969 -0.036 RESID 13 (T): CA 64.847 64.847 66.498 -1.651 RESID 13 (T): CB 68.899 68.899 68.481 0.418 RESID 13 (T): H 8.095 8.095 8.212 -0.117 RESID 14 (S): N 116.367 116.367 117.663 -1.296 RESID 14 (S): HA 4.230 4.230 4.212 0.018 RESID 14 (S): CA 60.111 60.111 61.600 -1.489 RESID 14 (S): CB 63.317 63.317 62.785 0.532 RESID 14 (S): H 8.111 8.111 7.560 0.551 RESID 15 (A): N 124.756 124.756 124.825 -0.069 RESID 15 (A): HA 4.130 4.130 4.167 -0.037 RESID 15 (A): CA 54.838 54.838 54.849 -0.011 RESID 15 (A): CB 18.765 18.765 18.389 0.376 RESID 15 (A): H 8.248 8.248 8.371 -0.123 RESID 16 (L): N 116.067 116.067 119.747 -3.680 RESID 16 (L): HA 4.039 4.039 4.100 -0.061 RESID 16 (L): CA 57.875 57.875 58.507 -0.632 RESID 16 (L): CB 41.392 41.392 41.625 -0.233 RESID 16 (L): H 8.188 8.188 8.616 -0.428 RESID 17 (K): N 119.021 119.021 117.459 1.562 RESID 17 (K): HA 3.829 3.829 3.967 -0.138 RESID 17 (K): CA 58.926 58.926 59.327 -0.401 RESID 17 (K): CB 31.963 31.963 31.926 0.037 RESID 17 (K): H 7.870 7.870 7.898 -0.028 RESID 18 (K): N 117.677 117.677 120.124 -2.447 RESID 18 (K): HA 4.111 4.111 4.135 -0.024 RESID 18 (K): CA 58.704 58.704 58.413 0.291 RESID 18 (K): CB 32.220 32.220 32.281 -0.061 RESID 18 (K): H 7.598 7.598 7.524 0.074 RESID 19 (L): N 117.430 117.430 121.189 -3.759 RESID 19 (L): HA 4.075 4.075 3.890 0.185 RESID 19 (L): CA 57.521 57.521 58.103 -0.583 RESID 19 (L): CB 41.955 41.955 41.989 -0.034 RESID 19 (L): H 7.594 7.594 8.173 -0.579 RESID 20 (V): N 118.252 118.252 115.034 3.218 RESID 20 (V): HA 3.363 3.363 3.217 0.146 RESID 20 (V): CA 66.046 66.046 64.415 1.631 RESID 20 (V): CB 31.156 31.156 31.272 -0.116 RESID 20 (V): H 7.662 7.662 7.670 -0.008 RESID 21 (D): N 119.557 119.557 119.901 -0.344 RESID 21 (D): HA 4.470 4.470 4.435 0.035 RESID 21 (D): CA 56.646 56.646 56.809 -0.163 RESID 21 (D): CB 40.915 40.915 40.940 -0.025 RESID 21 (D): H 7.645 7.645 7.477 0.168 RESID 22 (K): N 117.493 117.493 118.614 -1.121 RESID 22 (K): HA 4.555 4.555 4.471 0.084 RESID 22 (K): CA 56.271 56.271 55.332 0.939 RESID 22 (K): CB 33.805 33.805 32.237 1.567 RESID 22 (K): H 7.782 7.782 8.089 -0.307 RESID 23 (Y): N 121.877 121.877 120.689 1.188 RESID 23 (Y): HA 3.699 3.699 4.041 -0.342 RESID 23 (Y): CA 63.376 63.376 61.782 1.594 RESID 23 (Y): CB 40.332 40.332 38.841 1.491 RESID 23 (Y): H 7.738 7.738 7.191 0.547 RESID 24 (R): N 111.739 111.739 116.664 -4.925 RESID 24 (R): HA 4.142 4.142 4.223 -0.081 RESID 24 (R): CA 57.874 57.874 56.594 1.280 RESID 24 (R): CB 29.799 29.799 29.839 -0.040 RESID 24 (R): H 8.577 8.577 8.585 -0.008 RESID 25 (N): N 113.359 113.359 117.043 -3.684 RESID 25 (N): HA 5.020 5.020 4.778 0.242 RESID 25 (N): CA 53.315 53.315 54.192 -0.877 RESID 25 (N): CB 40.874 40.874 40.594 0.280 RESID 25 (N): H 7.711 7.711 7.748 -0.037 RESID 26 (D): N 120.181 120.181 120.269 -0.088 RESID 26 (D): HA 4.931 4.931 4.914 0.017 RESID 26 (D): CA 53.596 53.596 53.228 0.368 RESID 26 (D): CB 43.635 43.635 43.341 0.294 RESID 26 (D): H 7.424 7.424 7.957 -0.533 RESID 27 (E): N 126.678 126.678 125.470 1.208 RESID 27 (E): HA 3.802 3.802 3.914 -0.112 RESID 27 (E): CA 59.190 59.190 59.752 -0.562 RESID 27 (E): CB 29.759 29.759 29.914 -0.155 RESID 27 (E): H 9.073 9.073 8.894 0.179 RESID 28 (H): N 118.927 118.927 118.554 0.373 RESID 28 (H): HA 4.411 4.411 4.293 0.118 RESID 28 (H): CA 58.777 58.777 58.208 0.569 RESID 28 (H): CB 27.817 27.817 29.648 -1.831 RESID 28 (H): H 8.585 8.585 8.617 -0.032 RESID 29 (V): N 120.860 120.860 117.358 3.502 RESID 29 (V): HA 3.440 3.440 3.880 -0.440 RESID 29 (V): CA 66.677 66.677 66.197 0.480 RESID 29 (V): CB 31.504 31.504 31.120 0.384 RESID 29 (V): H 7.811 7.811 8.221 -0.410 RESID 30 (R): N 119.042 119.042 120.215 -1.173 RESID 30 (R): HA 3.876 3.876 3.893 -0.017 RESID 30 (R): CA 60.274 60.274 60.138 0.136 RESID 30 (R): CB 30.055 30.055 29.617 0.438 RESID 30 (R): H 7.919 7.919 7.940 -0.021 RESID 31 (K): N 116.630 116.630 118.880 -2.250 RESID 31 (K): HA 4.126 4.126 4.085 0.041 RESID 31 (K): CA 59.585 59.585 59.459 0.126 RESID 31 (K): CB 32.463 32.463 31.771 0.692 RESID 31 (K): H 7.583 7.583 7.648 -0.065 RESID 32 (V): N 118.507 118.507 120.703 -2.196 RESID 32 (V): HA 3.785 3.785 3.855 -0.070 RESID 32 (V): CA 66.099 66.099 66.735 -0.636 RESID 32 (V): CB 32.270 32.270 31.761 0.510 RESID 32 (V): H 7.576 7.576 7.348 0.228 RESID 33 (F): N 120.874 120.874 119.988 0.886 RESID 33 (F): HA 4.276 4.276 4.152 0.124 RESID 33 (F): CA 61.515 61.515 62.048 -0.533 RESID 33 (F): CB 39.353 39.353 38.956 0.397 RESID 33 (F): H 9.246 9.246 9.058 0.188 RESID 34 (D): N 119.331 119.331 120.264 -0.933 RESID 34 (D): HA 4.528 4.528 4.403 0.125 RESID 34 (D): CA 58.608 58.608 58.278 0.330 RESID 34 (D): CB 39.921 39.921 40.678 -0.757 RESID 34 (D): H 9.507 9.507 8.805 0.702 RESID 35 (E): N 118.378 118.378 119.621 -1.243 RESID 35 (E): HA 4.201 4.201 4.094 0.107 RESID 35 (E): CA 59.722 59.722 59.077 0.645 RESID 35 (E): CB 29.559 29.559 29.682 -0.123 RESID 35 (E): H 7.334 7.334 7.700 -0.366 RESID 36 (I): N 119.241 119.241 120.889 -1.648 RESID 36 (I): HA 3.443 3.443 3.540 -0.097 RESID 36 (I): CA 66.761 66.761 65.501 1.260 RESID 36 (I): CB 38.452 38.452 37.619 0.833 RESID 36 (I): H 8.054 8.054 7.906 0.148 RESID 37 (Q): N 117.541 117.541 118.565 -1.024 RESID 37 (Q): HA 4.405 4.405 3.927 0.478 RESID 37 (Q): CA 60.016 60.016 58.987 1.028 RESID 37 (Q): CB 28.383 28.383 28.707 -0.325 RESID 37 (Q): H 8.517 8.517 8.317 0.200 RESID 38 (Q): N 113.900 113.900 118.038 -4.138 RESID 38 (Q): HA 4.244 4.244 4.114 0.130 RESID 38 (Q): CA 58.522 58.522 58.275 0.247 RESID 38 (Q): CB 30.195 30.195 28.751 1.444 RESID 38 (Q): H 8.023 8.023 7.731 0.292 RESID 39 (K): N 117.850 117.850 119.745 -1.895 RESID 39 (K): HA 4.156 4.156 3.909 0.247 RESID 39 (K): CA 58.883 58.883 59.031 -0.148 RESID 39 (K): CB 32.919 32.919 32.040 0.879 RESID 39 (K): H 8.480 8.480 8.249 0.231 RESID 40 (L): N 114.726 114.726 116.102 -1.376 RESID 40 (L): HA 4.183 4.183 4.341 -0.158 RESID 40 (L): CA 54.230 54.230 54.629 -0.399 RESID 40 (L): CB 41.789 41.789 42.489 -0.699 RESID 40 (L): H 8.427 8.427 7.918 0.509 RESID 41 (H): N 115.299 115.299 112.282 3.017 RESID 41 (H): HA 2.445 2.445 3.345 -0.900 RESID 41 (H): CA 53.723 53.723 56.536 -2.813 RESID 41 (H): CB 25.218 25.218 25.912 -0.694 RESID 41 (H): H 7.466 7.466 7.295 0.171 RESID 42 (C): N 116.999 116.999 111.680 5.319 RESID 42 (C): HA 5.064 5.064 4.800 0.264 RESID 42 (C): CA 53.833 53.833 56.119 -2.286 RESID 42 (C): CB 47.778 47.778 31.085 16.693 RESID 42 (C): H 8.205 8.205 7.624 0.581 RESID 43 (C): N 117.175 117.175 122.296 -5.121 RESID 43 (C): HA 5.142 5.142 4.953 0.189 RESID 43 (C): CA 54.441 54.441 58.232 -3.791 RESID 43 (C): CB 42.928 42.928 29.446 13.482 RESID 43 (C): H 9.131 9.131 8.444 0.687 RESID 44 (G): N 113.879 113.879 115.826 -1.947 RESID 44 (G): CA 43.550 43.550 45.332 -1.782 RESID 44 (G): H 8.913 8.913 8.566 0.347 RESID 45 (A): N 122.305 122.305 123.364 -1.059 RESID 45 (A): HA 4.524 4.524 4.121 0.403 RESID 45 (A): CA 53.824 53.824 55.084 -1.260 RESID 45 (A): CB 18.722 18.722 19.463 -0.741 RESID 45 (A): H 9.057 9.057 8.410 0.647 RESID 46 (D): N 119.678 119.678 115.458 4.220 RESID 46 (D): HA 4.613 4.613 4.611 0.002 RESID 46 (D): CA 57.097 57.097 55.467 1.630 RESID 46 (D): CB 42.478 42.478 42.251 0.227 RESID 46 (D): H 9.741 9.741 8.186 1.555 RESID 47 (S): N 112.389 112.389 111.881 0.508 RESID 47 (S): HA 4.654 4.654 4.774 -0.120 RESID 47 (S): CA 57.626 57.626 56.473 1.153 RESID 47 (S): CB 64.037 64.037 65.050 -1.014 RESID 47 (S): H 7.798 7.798 7.368 0.430 RESID 48 (P): HA 4.145 4.145 4.533 -0.388 RESID 48 (P): CA 65.130 65.130 63.975 1.155 RESID 48 (P): CB 32.347 32.347 32.236 0.111 RESID 49 (K): N 115.074 115.074 117.115 -2.041 RESID 49 (K): HA 4.217 4.217 4.187 0.030 RESID 49 (K): CA 57.299 57.299 57.428 -0.129 RESID 49 (K): CB 30.913 30.913 31.198 -0.285 RESID 49 (K): H 8.151 8.151 8.101 0.050 RESID 50 (D): N 122.818 122.818 119.228 3.590 RESID 50 (D): HA 4.312 4.312 4.299 0.013 RESID 50 (D): CA 57.249 57.249 56.652 0.597 RESID 50 (D): CB 41.481 41.481 40.433 1.048 RESID 50 (D): H 8.149 8.149 7.737 0.412 RESID 51 (Y): N 114.312 114.312 116.318 -2.006 RESID 51 (Y): HA 4.376 4.376 4.317 0.059 RESID 51 (Y): CA 58.836 58.836 59.298 -0.462 RESID 51 (Y): CB 38.904 38.904 39.299 -0.395 RESID 51 (Y): H 7.260 7.260 7.312 -0.052 RESID 52 (G): N 109.793 109.793 107.683 2.110 RESID 52 (G): CA 45.839 45.839 45.678 0.161 RESID 52 (G): H 7.967 7.967 7.983 -0.016 RESID 53 (E): N 123.571 123.571 122.713 0.858 RESID 53 (E): HA 4.202 4.202 4.557 -0.355 RESID 53 (E): CA 57.105 57.105 56.247 0.858 RESID 53 (E): CB 30.020 30.020 30.078 -0.058 RESID 53 (E): H 8.788 8.788 8.493 0.295 RESID 54 (N): N 115.160 115.160 118.849 -3.689 RESID 54 (N): HA 5.222 5.222 4.949 0.273 RESID 54 (N): CA 50.964 50.964 52.236 -1.272 RESID 54 (N): CB 40.400 40.400 39.498 0.902 RESID 54 (N): H 7.853 7.853 8.362 -0.509 RESID 55 (P): HA 4.045 4.045 4.118 -0.073 RESID 55 (P): CA 61.288 61.288 61.463 -0.175 RESID 55 (P): CB 30.671 30.671 30.988 -0.317 RESID 56 (P): HA 4.533 4.533 4.287 0.246 RESID 56 (P): CA 61.694 61.694 62.119 -0.425 RESID 56 (P): CB 33.457 33.457 32.342 1.115 RESID 57 (T): N 116.449 116.449 114.818 1.631 RESID 57 (T): HA 3.832 3.832 3.914 -0.082 RESID 57 (T): CA 65.318 65.318 65.043 0.275 RESID 57 (T): CB 68.433 68.433 68.487 -0.054 RESID 57 (T): H 8.894 8.894 8.776 0.118 RESID 58 (S): N 113.767 113.767 115.959 -2.192 RESID 58 (S): HA 4.409 4.409 4.282 0.127 RESID 58 (S): CA 59.123 59.123 60.809 -1.686 RESID 58 (S): CB 62.669 62.669 62.383 0.286 RESID 58 (S): H 7.839 7.839 8.355 -0.516 RESID 59 (C): N 117.062 117.062 122.538 -5.476 RESID 59 (C): HA 4.782 4.782 4.449 0.333 RESID 59 (C): CA 60.912 60.912 59.368 1.544 RESID 59 (C): CB 45.817 45.817 26.655 19.162 RESID 59 (C): H 7.397 7.397 7.606 -0.209 RESID 60 (S): N 112.368 112.368 112.122 0.246 RESID 60 (S): HA 4.258 4.258 4.654 -0.396 RESID 60 (S): CA 56.925 56.925 56.322 0.603 RESID 60 (S): CB 67.049 67.049 66.009 1.040 RESID 60 (S): H 7.486 7.486 7.156 0.330 RESID 61 (K): N 120.402 120.402 120.238 0.164 RESID 61 (K): HA 4.391 4.391 4.429 -0.038 RESID 61 (K): CA 56.317 56.317 56.887 -0.570 RESID 61 (K): CB 35.944 35.944 35.342 0.602 RESID 61 (K): H 7.918 7.918 8.449 -0.531 RESID 62 (D): N 128.253 128.253 126.124 2.129 RESID 62 (D): HA 4.280 4.280 4.391 -0.111 RESID 62 (D): CA 55.699 55.699 55.046 0.653 RESID 62 (D): CB 39.522 39.522 39.267 0.255 RESID 62 (D): H 9.517 9.517 9.157 0.360 RESID 63 (G): N 103.421 103.421 104.827 -1.406 RESID 63 (G): CA 45.202 45.202 45.165 0.037 RESID 63 (G): H 8.597 8.597 8.353 0.244 RESID 64 (V): N 122.304 122.304 118.991 3.313 RESID 64 (V): HA 4.059 4.059 4.300 -0.241 RESID 64 (V): CA 61.642 61.642 60.359 1.283 RESID 64 (V): CB 33.283 33.283 34.608 -1.325 RESID 64 (V): H 7.630 7.630 7.287 0.343 RESID 65 (Q): N 126.376 126.376 124.136 2.240 RESID 65 (Q): HA 4.123 4.123 4.242 -0.119 RESID 65 (Q): CA 54.984 54.984 54.254 0.730 RESID 65 (Q): CB 30.137 30.137 31.076 -0.939 RESID 65 (Q): H 8.366 8.366 8.471 -0.105 RESID 66 (F): N 126.770 126.770 126.889 -0.119 RESID 66 (F): HA 4.925 4.925 4.545 0.380 RESID 66 (F): CA 55.442 55.442 56.818 -1.376 RESID 66 (F): CB 37.592 37.592 38.210 -0.618 RESID 66 (F): H 8.606 8.606 8.264 0.342 RESID 67 (T): N 110.796 110.796 114.058 -3.262 RESID 67 (T): HA 4.378 4.378 4.423 -0.045 RESID 67 (T): CA 62.290 62.290 61.528 0.762 RESID 67 (T): CB 69.730 69.730 68.803 0.927 RESID 67 (T): H 8.105 8.105 8.614 -0.510 RESID 68 (E): N 122.415 122.415 122.009 0.406 RESID 68 (E): HA 4.636 4.636 4.691 -0.055 RESID 68 (E): CA 55.269 55.269 54.698 0.571 RESID 68 (E): CB 32.089 32.089 33.013 -0.924 RESID 68 (E): H 8.171 8.171 7.982 0.189 RESID 69 (G): N 109.155 109.155 107.867 1.288 RESID 69 (G): CA 44.361 44.361 44.140 0.221 RESID 69 (G): H 8.870 8.870 8.521 0.349 RESID 70 (C): N 116.376 116.376 118.786 -2.410 RESID 70 (C): HA 4.445 4.445 4.657 -0.212 RESID 70 (C): CA 56.449 56.449 59.950 -3.501 RESID 70 (C): CB 41.791 41.791 28.611 13.180 RESID 70 (C): H 8.335 8.335 8.590 -0.255 RESID 71 (I): N 121.812 121.812 120.935 0.877 RESID 71 (I): HA 3.519 3.519 3.568 -0.049 RESID 71 (I): CA 66.807 66.807 65.940 0.867 RESID 71 (I): CB 36.826 36.826 37.587 -0.761 RESID 71 (I): H 9.129 9.129 8.584 0.545 RESID 72 (K): N 121.424 121.424 118.346 3.078 RESID 72 (K): HA 4.015 4.015 4.167 -0.152 RESID 72 (K): CA 59.203 59.203 58.881 0.322 RESID 72 (K): CB 32.083 32.083 32.010 0.073 RESID 72 (K): H 8.179 8.179 8.380 -0.201 RESID 73 (K): N 115.131 115.131 120.429 -5.298 RESID 73 (K): HA 4.183 4.183 4.113 0.070 RESID 73 (K): CA 57.742 57.742 59.325 -1.583 RESID 73 (K): CB 32.182 32.182 32.192 -0.010 RESID 73 (K): H 7.287 7.287 7.636 -0.349 RESID 74 (V): N 117.637 117.637 116.442 1.195 RESID 74 (V): HA 3.632 3.632 3.678 -0.046 RESID 74 (V): CA 65.939 65.939 66.381 -0.442 RESID 74 (V): CB 31.432 31.432 30.890 0.542 RESID 74 (V): H 8.398 8.398 8.502 -0.104 RESID 75 (S): N 117.090 117.090 115.046 2.044 RESID 75 (S): HA 4.144 4.144 4.137 0.007 RESID 75 (S): CA 61.816 61.816 61.852 -0.035 RESID 75 (S): CB 62.840 62.840 62.967 -0.127 RESID 75 (S): H 8.249 8.249 7.615 0.634 RESID 76 (D): N 121.102 121.102 122.346 -1.244 RESID 76 (D): HA 4.476 4.476 4.365 0.111 RESID 76 (D): CA 56.417 56.417 57.346 -0.929 RESID 76 (D): CB 40.436 40.436 41.006 -0.570 RESID 76 (D): H 8.240 8.240 8.024 0.216 RESID 77 (L): N 119.967 119.967 116.703 3.264 RESID 77 (L): HA 4.211 4.211 4.333 -0.122 RESID 77 (L): CA 56.660 56.660 57.415 -0.755 RESID 77 (L): CB 42.216 42.216 41.553 0.663 RESID 77 (L): H 7.728 7.728 7.787 -0.059 RESID 78 (S): N 113.729 113.729 115.172 -1.443 RESID 78 (S): HA 4.379 4.379 4.222 0.157 RESID 78 (S): CA 59.286 59.286 60.781 -1.495 RESID 78 (S): CB 63.761 63.761 63.076 0.685 RESID 78 (S): H 7.873 7.873 8.048 -0.175 RESID 79 (K): N 121.616 121.616 119.616 2.000 RESID 79 (K): HA 4.288 4.288 4.165 0.123 RESID 79 (K): CA 56.416 56.416 57.471 -1.055 RESID 79 (K): CB 32.842 32.842 32.928 -0.086 RESID 79 (K): H 7.741 7.741 7.820 -0.079 RESID 80 (A): N 124.562 124.562 121.426 3.136 RESID 80 (A): HA 4.274 4.274 4.327 -0.053 RESID 80 (A): CA 52.613 52.613 51.660 0.952 RESID 80 (A): CB 19.270 19.270 19.809 -0.539 RESID 80 (A): H 8.044 8.044 7.156 0.888 N HA C CA CB H RESID 3 (N): -0.785 0.182 ----- -0.809 -0.635 -0.133 RESID 4 (E): -0.194 -0.085 ----- 0.473 0.387 0.047 RESID 5 (K): -4.279 -0.268 ----- 1.365 0.848 -0.067 RESID 6 (P): ----- -0.143 ----- 0.767 -0.276 ----- RESID 7 (K): 1.176 -0.179 ----- 0.917 0.335 0.136 RESID 8 (V): -1.740 -0.196 ----- 2.327 -1.243 -0.271 RESID 9 (K): 1.564 0.221 ----- -1.730 0.540 -0.347 RESID 10 (K): 6.498 -0.219 ----- 0.354 1.805 0.042 RESID 11 (H): 3.552 0.095 ----- -0.236 -0.109 -0.109 RESID 12 (I): 0.984 0.465 ----- -0.696 1.883 0.286 RESID 13 (T): 2.423 -0.036 ----- -1.651 0.418 -0.117 RESID 14 (S): -1.296 0.018 ----- -1.489 0.532 0.551 RESID 15 (A): -0.069 -0.037 ----- -0.011 0.376 -0.123 RESID 16 (L): -3.680 -0.061 ----- -0.632 -0.233 -0.428 RESID 17 (K): 1.562 -0.138 ----- -0.401 0.037 -0.028 RESID 18 (K): -2.447 -0.024 ----- 0.291 -0.061 0.074 RESID 19 (L): -3.759 0.185 ----- -0.583 -0.034 -0.579 RESID 20 (V): 3.218 0.146 ----- 1.631 -0.116 -0.008 RESID 21 (D): -0.344 0.035 ----- -0.163 -0.025 0.168 RESID 22 (K): -1.121 0.084 ----- 0.939 1.567 -0.307 RESID 23 (Y): 1.188 -0.342 ----- 1.594 1.491 0.547 RESID 24 (R): -4.925 -0.081 ----- 1.280 -0.040 -0.008 RESID 25 (N): -3.684 0.242 ----- -0.877 0.280 -0.037 RESID 26 (D): -0.088 0.017 ----- 0.368 0.294 -0.533 RESID 27 (E): 1.208 -0.112 ----- -0.562 -0.155 0.179 RESID 28 (H): 0.373 0.118 ----- 0.569 -1.831 -0.032 RESID 29 (V): 3.502 -0.440 ----- 0.480 0.384 -0.410 RESID 30 (R): -1.173 -0.017 ----- 0.136 0.438 -0.021 RESID 31 (K): -2.250 0.041 ----- 0.126 0.692 -0.065 RESID 32 (V): -2.196 -0.070 ----- -0.636 0.510 0.228 RESID 33 (F): 0.886 0.124 ----- -0.533 0.397 0.188 RESID 34 (D): -0.933 0.125 ----- 0.330 -0.757 0.702 RESID 35 (E): -1.243 0.107 ----- 0.645 -0.123 -0.366 RESID 36 (I): -1.648 -0.097 ----- 1.260 0.833 0.148 RESID 37 (Q): -1.024 0.478 ----- 1.028 -0.325 0.200 RESID 38 (Q): -4.138 0.130 ----- 0.247 1.444 0.292 RESID 39 (K): -1.895 0.247 ----- -0.148 0.879 0.231 RESID 40 (L): -1.376 -0.158 ----- -0.399 -0.699 0.509 RESID 41 (H): 3.017 -0.900 ----- -2.813 -0.694 0.171 RESID 42 (C): 5.319 0.264 ----- -2.286 16.693 0.581 RESID 43 (C): -5.121 0.189 ----- -3.791 13.482 0.687 RESID 44 (G): -1.947 ----- ----- -1.782 ----- 0.347 RESID 45 (A): -1.059 0.403 ----- -1.260 -0.741 0.647 RESID 46 (D): 4.220 0.002 ----- 1.630 0.227 1.555 RESID 47 (S): 0.508 -0.120 ----- 1.153 -1.014 0.430 RESID 48 (P): ----- -0.388 ----- 1.155 0.111 ----- RESID 49 (K): -2.041 0.030 ----- -0.129 -0.285 0.050 RESID 50 (D): 3.590 0.013 ----- 0.597 1.048 0.412 RESID 51 (Y): -2.006 0.059 ----- -0.462 -0.395 -0.052 RESID 52 (G): 2.110 ----- ----- 0.161 ----- -0.016 RESID 53 (E): 0.858 -0.355 ----- 0.858 -0.058 0.295 RESID 54 (N): -3.689 0.273 ----- -1.272 0.902 -0.509 RESID 55 (P): ----- -0.073 ----- -0.175 -0.317 ----- RESID 56 (P): ----- 0.246 ----- -0.425 1.115 ----- RESID 57 (T): 1.631 -0.082 ----- 0.275 -0.054 0.118 RESID 58 (S): -2.192 0.127 ----- -1.686 0.286 -0.516 RESID 59 (C): -5.476 0.333 ----- 1.544 19.162 -0.209 RESID 60 (S): 0.246 -0.396 ----- 0.603 1.040 0.330 RESID 61 (K): 0.164 -0.038 ----- -0.570 0.602 -0.531 RESID 62 (D): 2.129 -0.111 ----- 0.653 0.255 0.360 RESID 63 (G): -1.406 ----- ----- 0.037 ----- 0.244 RESID 64 (V): 3.313 -0.241 ----- 1.283 -1.325 0.343 RESID 65 (Q): 2.240 -0.119 ----- 0.730 -0.939 -0.105 RESID 66 (F): -0.119 0.380 ----- -1.376 -0.618 0.342 RESID 67 (T): -3.262 -0.045 ----- 0.762 0.927 -0.510 RESID 68 (E): 0.406 -0.055 ----- 0.571 -0.924 0.189 RESID 69 (G): 1.288 ----- ----- 0.221 ----- 0.349 RESID 70 (C): -2.410 -0.212 ----- -3.501 13.180 -0.255 RESID 71 (I): 0.877 -0.049 ----- 0.867 -0.761 0.545 RESID 72 (K): 3.078 -0.152 ----- 0.322 0.073 -0.201 RESID 73 (K): -5.298 0.070 ----- -1.583 -0.010 -0.349 RESID 74 (V): 1.195 -0.046 ----- -0.442 0.542 -0.104 RESID 75 (S): 2.044 0.007 ----- -0.035 -0.127 0.634 RESID 76 (D): -1.244 0.111 ----- -0.929 -0.570 0.216 RESID 77 (L): 3.264 -0.122 ----- -0.755 0.663 -0.059 RESID 78 (S): -1.443 0.157 ----- -1.495 0.685 -0.175 RESID 79 (K): 2.000 0.123 ----- -1.055 -0.086 -0.079 RESID 80 (A): 3.136 -0.053 ----- 0.952 -0.539 0.888 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 75 Average Difference: 0.164 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 83 Average Difference: 0.009 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 79 Average Difference: 0.090 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 3.734 ppm Count: 75 Average Difference: -0.920 +/- 3.643 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 75 Average Difference: -0.096 +/- 0.383 ppm