For BMRB entry 19331: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.565 -0.305 RESID 12 (P): C 175.377 175.377 175.235 0.142 RESID 12 (P): CA 63.385 63.385 62.939 0.446 RESID 12 (P): CB 32.069 32.069 32.246 -0.177 RESID 13 (N): N 123.885 123.885 116.950 6.935 RESID 13 (N): HA 4.464 4.464 4.741 -0.277 RESID 13 (N): C 176.178 176.178 174.483 1.695 RESID 13 (N): CA 54.834 54.834 52.761 2.073 RESID 13 (N): CB 41.005 41.005 39.849 1.156 RESID 13 (N): H 8.001 8.001 8.546 -0.545 RESID 14 (G): N 113.831 113.831 108.204 5.627 RESID 14 (G): C 174.152 174.152 172.788 1.364 RESID 14 (G): CA 45.365 45.365 44.607 0.758 RESID 14 (G): H 8.367 8.367 8.980 -0.613 RESID 15 (K): N 119.903 119.903 119.632 0.271 RESID 15 (K): HA 4.297 4.297 4.573 -0.276 RESID 15 (K): C 176.217 176.217 175.531 0.686 RESID 15 (K): CA 56.921 56.921 55.361 1.560 RESID 15 (K): CB 32.804 32.804 34.227 -1.423 RESID 15 (K): H 8.200 8.200 8.100 0.100 RESID 16 (L): N 122.670 122.670 122.725 -0.055 RESID 16 (L): HA 4.454 4.454 4.587 -0.133 RESID 16 (L): C 173.805 173.805 176.621 -2.816 RESID 16 (L): CA 55.080 55.080 54.066 1.014 RESID 16 (L): CB 41.852 41.852 42.981 -1.129 RESID 16 (L): H 8.394 8.394 8.414 -0.020 RESID 17 (K): N 120.445 120.445 121.132 -0.687 RESID 17 (K): HA 4.877 4.877 4.567 0.310 RESID 17 (K): C 175.777 175.777 175.791 -0.014 RESID 17 (K): CA 54.489 54.489 56.260 -1.771 RESID 17 (K): CB 35.154 35.154 32.886 2.268 RESID 17 (K): H 8.026 8.026 8.581 -0.555 RESID 18 (C): N 127.176 127.176 120.229 6.947 RESID 18 (C): HA 4.227 4.227 4.645 -0.418 RESID 18 (C): C 176.551 176.551 174.147 2.404 RESID 18 (C): CA 60.677 60.677 57.367 3.310 RESID 18 (C): CB 29.821 29.821 29.217 0.604 RESID 18 (C): H 9.071 9.071 8.592 0.479 RESID 19 (D): N 130.419 130.419 123.245 7.174 RESID 19 (D): HA 4.364 4.364 4.555 -0.191 RESID 19 (D): C 175.433 175.433 176.925 -1.492 RESID 19 (D): CA 55.671 55.671 54.211 1.460 RESID 19 (D): CB 39.613 39.613 41.547 -1.934 RESID 19 (D): H 9.137 9.137 8.212 0.925 RESID 20 (V): N 123.067 123.067 118.717 4.350 RESID 20 (V): HA 3.822 3.822 4.144 -0.322 RESID 20 (V): C 177.009 177.009 175.186 1.823 RESID 20 (V): CA 65.362 65.362 62.788 2.574 RESID 20 (V): CB 32.970 32.970 32.247 0.723 RESID 20 (V): H 9.022 9.022 8.222 0.800 RESID 21 (C): N 115.484 115.484 125.522 -10.038 RESID 21 (C): HA 5.115 5.115 4.816 0.299 RESID 21 (C): C 176.178 176.178 174.758 1.420 RESID 21 (C): CA 58.067 58.067 59.167 -1.100 RESID 21 (C): CB 33.096 33.096 28.823 4.273 RESID 21 (C): H 8.092 8.092 8.445 -0.353 RESID 22 (G): N 113.222 113.222 112.472 0.750 RESID 22 (G): C 173.028 173.028 173.805 -0.777 RESID 22 (G): CA 45.741 45.741 45.207 0.534 RESID 22 (G): H 7.931 7.931 8.093 -0.162 RESID 23 (M): N 122.930 122.930 121.300 1.630 RESID 23 (M): HA 4.075 4.075 4.605 -0.530 RESID 23 (M): C 174.950 174.950 176.152 -1.202 RESID 23 (M): CA 57.226 57.226 54.893 2.333 RESID 23 (M): CB 33.750 33.750 33.220 0.530 RESID 23 (M): H 8.276 8.276 7.976 0.300 RESID 24 (V): N 126.800 126.800 123.828 2.972 RESID 24 (V): HA 4.330 4.330 4.433 -0.103 RESID 24 (V): C 176.124 176.124 175.506 0.618 RESID 24 (V): CA 62.581 62.581 61.617 0.964 RESID 24 (V): CB 31.843 31.843 33.551 -1.708 RESID 24 (V): H 8.466 8.466 8.348 0.118 RESID 25 (C): N 125.377 125.377 126.113 -0.736 RESID 25 (C): HA 4.729 4.729 4.884 -0.155 RESID 25 (C): C 173.829 173.829 174.570 -0.741 RESID 25 (C): CA 57.510 57.510 58.258 -0.748 RESID 25 (C): CB 31.649 31.649 29.559 2.090 RESID 25 (C): H 8.720 8.720 8.579 0.141 RESID 26 (I): N 119.435 119.435 121.372 -1.937 RESID 26 (I): HA 4.170 4.170 4.812 -0.642 RESID 26 (I): C 175.334 175.334 175.275 0.059 RESID 26 (I): CA 61.946 61.946 61.330 0.616 RESID 26 (I): CB 37.870 37.870 40.432 -2.562 RESID 26 (I): H 8.407 8.407 8.909 -0.502 RESID 27 (G): N 109.455 109.455 113.825 -4.370 RESID 27 (G): CA 44.598 44.598 44.298 0.300 RESID 27 (G): H 7.444 7.444 8.442 -0.998 RESID 28 (P): HA 4.180 4.180 4.420 -0.240 RESID 28 (P): C 178.526 178.526 176.359 2.167 RESID 28 (P): CA 65.014 65.014 61.759 3.255 RESID 28 (P): CB 31.748 31.748 32.876 -1.128 RESID 29 (N): N 118.871 118.871 119.514 -0.643 RESID 29 (N): HA 4.574 4.574 4.697 -0.123 RESID 29 (N): C 176.925 176.925 176.526 0.399 RESID 29 (N): CA 56.454 56.454 52.774 3.680 RESID 29 (N): CB 37.481 37.481 37.554 -0.073 RESID 29 (N): H 8.722 8.722 8.498 0.224 RESID 30 (V): N 120.904 120.904 120.844 0.060 RESID 30 (V): HA 3.717 3.717 3.937 -0.220 RESID 30 (V): C 178.526 178.526 176.897 1.629 RESID 30 (V): CA 65.881 65.881 64.471 1.410 RESID 30 (V): CB 31.840 31.840 31.950 -0.110 RESID 30 (V): H 7.475 7.475 7.882 -0.407 RESID 31 (L): N 120.665 120.665 120.826 -0.161 RESID 31 (L): HA 4.467 4.467 3.982 0.485 RESID 31 (L): C 177.379 177.379 179.268 -1.889 RESID 31 (L): CA 58.102 58.102 57.397 0.705 RESID 31 (L): CB 41.367 41.367 41.290 0.077 RESID 31 (L): H 7.853 7.853 7.543 0.310 RESID 32 (M): N 117.671 117.671 118.671 -1.000 RESID 32 (M): HA 4.099 4.099 4.262 -0.163 RESID 32 (M): C 178.927 178.927 178.173 0.754 RESID 32 (M): CA 59.015 59.015 57.767 1.248 RESID 32 (M): CB 32.105 32.105 32.188 -0.083 RESID 32 (M): H 7.974 7.974 8.309 -0.335 RESID 33 (V): N 119.384 119.384 119.489 -0.105 RESID 33 (V): HA 3.542 3.542 3.577 -0.035 RESID 33 (V): C 179.275 179.275 177.503 1.772 RESID 33 (V): CA 66.653 66.653 65.865 0.788 RESID 33 (V): CB 31.815 31.815 31.668 0.147 RESID 33 (V): H 7.747 7.747 7.600 0.147 RESID 34 (H): N 120.938 120.938 118.504 2.434 RESID 34 (H): HA 4.220 4.220 4.200 0.020 RESID 34 (H): C 178.486 178.486 177.548 0.938 RESID 34 (H): CA 59.798 59.798 59.296 0.502 RESID 34 (H): CB 28.036 28.036 29.850 -1.814 RESID 34 (H): H 8.664 8.664 8.106 0.558 RESID 35 (K): N 119.725 119.725 120.135 -0.410 RESID 35 (K): HA 3.716 3.716 4.274 -0.558 RESID 35 (K): C 178.526 178.526 179.413 -0.887 RESID 35 (K): CA 60.666 60.666 59.032 1.634 RESID 35 (K): CB 31.428 31.428 32.261 -0.833 RESID 35 (K): H 9.034 9.034 7.974 1.060 RESID 36 (R): N 118.491 118.491 118.318 0.173 RESID 36 (R): HA 4.149 4.149 4.119 0.030 RESID 36 (R): C 177.752 177.752 177.369 0.383 RESID 36 (R): CA 58.107 58.107 58.310 -0.203 RESID 36 (R): CB 29.714 29.714 29.773 -0.059 RESID 36 (R): H 7.458 7.458 8.057 -0.599 RESID 37 (S): N 113.811 113.811 112.290 1.521 RESID 37 (S): HA 4.202 4.202 4.259 -0.057 RESID 37 (S): C 174.576 174.576 175.362 -0.786 RESID 37 (S): CA 60.412 60.412 60.472 -0.060 RESID 37 (S): CB 62.129 62.129 63.053 -0.924 RESID 37 (S): H 7.771 7.771 7.717 0.054 RESID 38 (H): N 118.829 118.829 118.287 0.542 RESID 38 (H): HA 4.994 4.994 4.538 0.456 RESID 38 (H): C 174.977 174.977 175.897 -0.920 RESID 38 (H): CA 54.798 54.798 57.661 -2.863 RESID 38 (H): CB 28.317 28.317 30.274 -1.958 RESID 38 (H): H 7.265 7.265 7.351 -0.086 RESID 39 (T): N 113.289 113.289 115.862 -2.573 RESID 39 (T): HA 4.353 4.353 4.263 0.090 RESID 39 (T): C 174.977 174.977 175.721 -0.744 RESID 39 (T): CA 62.252 62.252 63.756 -1.504 RESID 39 (T): CB 69.773 69.773 69.086 0.687 RESID 39 (T): H 7.814 7.814 7.508 0.306 RESID 40 (G): N 110.879 110.879 114.906 -4.027 RESID 40 (G): C 173.802 173.802 173.971 -0.169 RESID 40 (G): CA 45.173 45.173 47.074 -1.901 RESID 40 (G): H 8.425 8.425 8.472 -0.047 RESID 41 (E): N 120.081 120.081 117.596 2.485 RESID 41 (E): HA 4.222 4.222 4.375 -0.153 RESID 41 (E): C 176.151 176.151 175.714 0.437 RESID 41 (E): CA 56.710 56.710 56.219 0.491 RESID 41 (E): CB 30.550 30.550 29.391 1.159 RESID 41 (E): H 8.127 8.127 8.620 -0.493 RESID 42 (R): N 121.379 121.379 121.708 -0.329 RESID 42 (R): HA 4.530 4.530 4.644 -0.114 RESID 42 (R): CA 53.378 53.378 53.333 0.045 RESID 42 (R): CB 30.025 30.025 30.872 -0.848 RESID 42 (R): H 8.370 8.370 7.810 0.560 RESID 43 (P): HA 4.260 4.260 4.455 -0.195 RESID 43 (P): C 176.151 176.151 175.999 0.152 RESID 43 (P): CA 63.652 63.652 62.824 0.828 RESID 43 (P): CB 32.069 32.069 31.809 0.260 RESID 44 (F): N 116.589 116.589 125.310 -8.721 RESID 44 (F): HA 4.845 4.845 4.481 0.364 RESID 44 (F): C 174.603 174.603 175.274 -0.671 RESID 44 (F): CA 57.080 57.080 57.668 -0.588 RESID 44 (F): CB 39.654 39.654 37.611 2.043 RESID 44 (F): H 7.659 7.659 8.370 -0.711 RESID 45 (H): N 121.791 121.791 119.889 1.902 RESID 45 (H): HA 5.291 5.291 5.264 0.026 RESID 45 (H): C 172.655 172.655 174.893 -2.238 RESID 45 (H): CA 54.560 54.560 53.752 0.808 RESID 45 (H): CB 31.774 31.774 29.689 2.085 RESID 45 (H): H 9.070 9.070 8.089 0.981 RESID 46 (C): N 125.392 125.392 125.743 -0.351 RESID 46 (C): HA 4.542 4.542 4.497 0.045 RESID 46 (C): C 176.525 176.525 175.764 0.761 RESID 46 (C): CA 59.233 59.233 59.084 0.150 RESID 46 (C): CB 29.948 29.948 27.268 2.680 RESID 46 (C): H 9.189 9.189 8.986 0.203 RESID 47 (N): N 128.827 128.827 126.346 2.481 RESID 47 (N): HA 4.697 4.697 4.661 0.036 RESID 47 (N): C 175.433 175.433 176.137 -0.704 RESID 47 (N): CA 54.982 54.982 55.395 -0.413 RESID 47 (N): CB 38.237 38.237 38.597 -0.360 RESID 47 (N): H 9.302 9.302 8.898 0.404 RESID 48 (Q): N 120.952 120.952 120.523 0.429 RESID 48 (Q): HA 4.307 4.307 4.518 -0.211 RESID 48 (Q): C 176.151 176.151 174.698 1.453 RESID 48 (Q): CA 57.832 57.832 55.123 2.709 RESID 48 (Q): CB 29.163 29.163 26.992 2.171 RESID 48 (Q): H 9.139 9.139 8.234 0.905 RESID 49 (C): N 116.176 116.176 119.838 -3.662 RESID 49 (C): HA 5.149 5.149 4.566 0.583 RESID 49 (C): C 175.430 175.430 175.074 0.356 RESID 49 (C): CA 58.349 58.349 59.501 -1.152 RESID 49 (C): CB 32.264 32.264 29.894 2.370 RESID 49 (C): H 8.117 8.117 8.238 -0.121 RESID 50 (G): N 111.724 111.724 110.025 1.699 RESID 50 (G): C 173.758 173.758 173.718 0.040 RESID 50 (G): CA 45.891 45.891 45.683 0.208 RESID 50 (G): H 8.142 8.142 8.504 -0.362 RESID 51 (A): N 126.041 126.041 122.410 3.631 RESID 51 (A): HA 4.087 4.087 4.577 -0.490 RESID 51 (A): C 175.350 175.350 176.000 -0.650 RESID 51 (A): CA 53.505 53.505 51.178 2.327 RESID 51 (A): CB 19.611 19.611 20.748 -1.137 RESID 51 (A): H 8.420 8.420 7.610 0.810 RESID 52 (S): N 113.511 113.511 115.538 -2.027 RESID 52 (S): HA 5.255 5.255 4.640 0.615 RESID 52 (S): C 173.002 173.002 173.431 -0.429 RESID 52 (S): CA 56.680 56.680 57.100 -0.420 RESID 52 (S): CB 65.958 65.958 63.962 1.996 RESID 52 (S): H 7.829 7.829 8.251 -0.422 RESID 53 (F): N 117.376 117.376 126.685 -9.309 RESID 53 (F): HA 4.878 4.878 4.925 -0.047 RESID 53 (F): C 174.977 174.977 175.721 -0.744 RESID 53 (F): CA 57.556 57.556 56.785 0.771 RESID 53 (F): CB 43.874 43.874 42.053 1.821 RESID 53 (F): H 8.802 8.802 8.352 0.450 RESID 54 (T): N 114.290 114.290 112.762 1.528 RESID 54 (T): HA 4.553 4.553 4.750 -0.197 RESID 54 (T): C 174.229 174.229 173.565 0.664 RESID 54 (T): CA 63.789 63.789 61.042 2.747 RESID 54 (T): CB 69.491 69.491 69.611 -0.120 RESID 54 (T): H 9.129 9.129 8.367 0.762 RESID 55 (Q): N 117.684 117.684 121.455 -3.771 RESID 55 (Q): HA 4.784 4.784 4.516 0.268 RESID 55 (Q): C 176.124 176.124 176.006 0.118 RESID 55 (Q): CA 54.065 54.065 54.271 -0.206 RESID 55 (Q): CB 31.444 31.444 29.474 1.970 RESID 55 (Q): H 7.563 7.563 8.067 -0.504 RESID 56 (K): N 127.497 127.497 125.926 1.571 RESID 56 (K): HA 2.791 2.791 3.316 -0.525 RESID 56 (K): C 178.179 178.179 177.844 0.335 RESID 56 (K): CA 59.297 59.297 58.904 0.393 RESID 56 (K): CB 31.734 31.734 31.324 0.410 RESID 56 (K): H 8.680 8.680 8.524 0.156 RESID 57 (G): N 105.111 105.111 107.375 -2.264 RESID 57 (G): C 176.204 176.204 176.139 0.065 RESID 57 (G): CA 47.070 47.070 46.900 0.170 RESID 57 (G): H 8.900 8.900 8.497 0.403 RESID 58 (N): N 117.732 117.732 119.991 -2.259 RESID 58 (N): HA 4.448 4.448 4.490 -0.042 RESID 58 (N): C 177.325 177.325 176.939 0.386 RESID 58 (N): CA 54.912 54.912 55.324 -0.412 RESID 58 (N): CB 37.462 37.462 37.829 -0.367 RESID 58 (N): H 6.958 6.958 8.021 -1.063 RESID 59 (L): N 123.027 123.027 122.101 0.926 RESID 59 (L): HA 3.126 3.126 3.567 -0.441 RESID 59 (L): C 177.352 177.352 178.066 -0.714 RESID 59 (L): CA 57.659 57.659 57.499 0.160 RESID 59 (L): CB 39.910 39.910 41.643 -1.733 RESID 59 (L): H 6.885 6.885 7.415 -0.530 RESID 60 (L): N 117.860 117.860 117.211 0.649 RESID 60 (L): HA 3.896 3.896 3.897 -0.001 RESID 60 (L): C 179.669 179.669 178.922 0.747 RESID 60 (L): CA 58.138 58.138 57.807 0.331 RESID 60 (L): CB 40.632 40.632 41.453 -0.821 RESID 60 (L): H 8.078 8.078 8.284 -0.206 RESID 61 (R): N 117.382 117.382 117.517 -0.135 RESID 61 (R): HA 3.928 3.928 4.066 -0.138 RESID 61 (R): C 177.752 177.752 178.019 -0.267 RESID 61 (R): CA 59.258 59.258 58.503 0.755 RESID 61 (R): CB 30.346 30.346 29.846 0.500 RESID 61 (R): H 7.414 7.414 7.332 0.082 RESID 62 (H): N 119.118 119.118 121.625 -2.507 RESID 62 (H): HA 4.111 4.111 4.146 -0.035 RESID 62 (H): C 176.978 176.978 177.298 -0.320 RESID 62 (H): CA 59.566 59.566 59.869 -0.303 RESID 62 (H): CB 28.558 28.558 29.765 -1.207 RESID 62 (H): H 7.360 7.360 8.014 -0.654 RESID 63 (I): N 116.662 116.662 114.698 1.964 RESID 63 (I): HA 3.669 3.669 4.034 -0.365 RESID 63 (I): C 178.526 178.526 177.002 1.524 RESID 63 (I): CA 65.875 65.875 64.124 1.751 RESID 63 (I): CB 38.085 38.085 37.958 0.127 RESID 63 (I): H 8.500 8.500 7.844 0.656 RESID 64 (K): N 119.456 119.456 120.924 -1.468 RESID 64 (K): HA 4.068 4.068 4.087 -0.019 RESID 64 (K): C 178.553 178.553 179.012 -0.459 RESID 64 (K): CA 58.667 58.667 59.116 -0.449 RESID 64 (K): CB 32.004 32.004 32.602 -0.598 RESID 64 (K): H 7.174 7.174 7.419 -0.245 RESID 65 (L): N 118.539 118.539 118.068 0.471 RESID 65 (L): HA 4.064 4.064 4.075 -0.011 RESID 65 (L): C 178.980 178.980 177.784 1.196 RESID 65 (L): CA 56.607 56.607 56.393 0.214 RESID 65 (L): CB 40.977 40.977 41.449 -0.472 RESID 65 (L): H 7.744 7.744 8.112 -0.368 RESID 66 (H): N 115.422 115.422 115.928 -0.506 RESID 66 (H): HA 4.733 4.733 4.380 0.353 RESID 66 (H): C 175.671 175.671 176.279 -0.608 RESID 66 (H): CA 56.128 56.128 57.374 -1.246 RESID 66 (H): CB 28.573 28.573 30.064 -1.491 RESID 66 (H): H 7.357 7.357 7.431 -0.074 RESID 67 (S): N 115.047 115.047 114.948 0.099 RESID 67 (S): HA 4.459 4.459 4.543 -0.084 RESID 67 (S): C 175.003 175.003 175.501 -0.498 RESID 67 (S): CA 59.246 59.246 58.604 0.642 RESID 67 (S): CB 63.693 63.693 64.093 -0.400 RESID 67 (S): H 7.859 7.859 7.663 0.196 RESID 68 (G): N 110.437 110.437 108.912 1.525 RESID 68 (G): C 173.812 173.812 174.658 -0.846 RESID 68 (G): CA 45.307 45.307 45.589 -0.282 RESID 68 (G): H 8.281 8.281 8.500 -0.219 RESID 69 (E): N 120.321 120.321 119.933 0.388 RESID 69 (E): HA 4.280 4.280 4.377 -0.097 RESID 69 (E): C 176.124 176.124 175.864 0.260 RESID 69 (E): CA 56.393 56.393 56.049 0.344 RESID 69 (E): CB 30.396 30.396 30.647 -0.251 RESID 69 (E): H 8.069 8.069 8.021 0.048 RESID 70 (K): N 123.278 123.278 118.043 5.235 RESID 70 (K): HA 4.594 4.594 4.162 0.432 RESID 70 (K): CA 54.065 54.065 56.281 -2.216 RESID 70 (K): CB 32.557 32.557 31.831 0.727 RESID 70 (K): H 8.349 8.349 8.409 -0.060 RESID 71 (P): HA 4.391 4.391 4.504 -0.113 RESID 71 (P): C 176.178 176.178 176.569 -0.391 RESID 71 (P): CA 63.143 63.143 62.864 0.279 RESID 71 (P): CB 31.837 31.837 32.343 -0.506 RESID 72 (F): N 120.324 120.324 123.915 -3.591 RESID 72 (F): HA 4.606 4.606 4.460 0.146 RESID 72 (F): C 174.546 174.546 175.032 -0.486 RESID 72 (F): CA 57.543 57.543 57.850 -0.307 RESID 72 (F): CB 39.501 39.501 38.901 0.600 RESID 72 (F): H 8.177 8.177 8.442 -0.265 N HA C CA CB H RESID 13 (N): 6.935 -0.277 1.695 2.073 1.156 -0.545 RESID 14 (G): 5.627 ----- 1.364 0.758 ----- -0.613 RESID 15 (K): 0.271 -0.276 0.686 1.560 -1.423 0.100 RESID 16 (L): -0.055 -0.133 -2.816 1.014 -1.129 -0.020 RESID 17 (K): -0.687 0.310 -0.014 -1.771 2.268 -0.555 RESID 18 (C): 6.947 -0.418 2.404 3.310 0.604 0.479 RESID 19 (D): 7.174 -0.191 -1.492 1.460 -1.934 0.925 RESID 20 (V): 4.350 -0.322 1.823 2.574 0.723 0.800 RESID 21 (C): -10.038 0.299 1.420 -1.100 4.273 -0.353 RESID 22 (G): 0.750 ----- -0.777 0.534 ----- -0.162 RESID 23 (M): 1.630 -0.530 -1.202 2.333 0.530 0.300 RESID 24 (V): 2.972 -0.103 0.618 0.964 -1.708 0.118 RESID 25 (C): -0.736 -0.155 -0.741 -0.748 2.090 0.141 RESID 26 (I): -1.937 -0.642 0.059 0.616 -2.562 -0.502 RESID 27 (G): -4.370 ----- ----- 0.300 ----- -0.998 RESID 28 (P): ----- -0.240 2.167 3.255 -1.128 ----- RESID 29 (N): -0.643 -0.123 0.399 3.680 -0.073 0.224 RESID 30 (V): 0.060 -0.220 1.629 1.410 -0.110 -0.407 RESID 31 (L): -0.161 0.485 -1.889 0.705 0.077 0.310 RESID 32 (M): -1.000 -0.163 0.754 1.248 -0.083 -0.335 RESID 33 (V): -0.105 -0.035 1.772 0.788 0.147 0.147 RESID 34 (H): 2.434 0.020 0.938 0.502 -1.814 0.558 RESID 35 (K): -0.410 -0.558 -0.887 1.634 -0.833 1.060 RESID 36 (R): 0.173 0.030 0.383 -0.203 -0.059 -0.599 RESID 37 (S): 1.521 -0.057 -0.786 -0.060 -0.924 0.054 RESID 38 (H): 0.542 0.456 -0.920 -2.863 -1.958 -0.086 RESID 39 (T): -2.573 0.090 -0.744 -1.504 0.687 0.306 RESID 40 (G): -4.027 ----- -0.169 -1.901 ----- -0.047 RESID 41 (E): 2.485 -0.153 0.437 0.491 1.159 -0.493 RESID 42 (R): -0.329 -0.114 ----- 0.045 -0.848 0.560 RESID 43 (P): ----- -0.195 0.152 0.828 0.260 ----- RESID 44 (F): -8.721 0.364 -0.671 -0.588 2.043 -0.711 RESID 45 (H): 1.902 0.026 -2.238 0.808 2.085 0.981 RESID 46 (C): -0.351 0.045 0.761 0.150 2.680 0.203 RESID 47 (N): 2.481 0.036 -0.704 -0.413 -0.360 0.404 RESID 48 (Q): 0.429 -0.211 1.453 2.709 2.171 0.905 RESID 49 (C): -3.662 0.583 0.356 -1.152 2.370 -0.121 RESID 50 (G): 1.699 ----- 0.040 0.208 ----- -0.362 RESID 51 (A): 3.631 -0.490 -0.650 2.327 -1.137 0.810 RESID 52 (S): -2.027 0.615 -0.429 -0.420 1.996 -0.422 RESID 53 (F): -9.309 -0.047 -0.744 0.771 1.821 0.450 RESID 54 (T): 1.528 -0.197 0.664 2.747 -0.120 0.762 RESID 55 (Q): -3.771 0.268 0.118 -0.206 1.970 -0.504 RESID 56 (K): 1.571 -0.525 0.335 0.393 0.410 0.156 RESID 57 (G): -2.264 ----- 0.065 0.170 ----- 0.403 RESID 58 (N): -2.259 -0.042 0.386 -0.412 -0.367 -1.063 RESID 59 (L): 0.926 -0.441 -0.714 0.160 -1.733 -0.530 RESID 60 (L): 0.649 -0.001 0.747 0.331 -0.821 -0.206 RESID 61 (R): -0.135 -0.138 -0.267 0.755 0.500 0.082 RESID 62 (H): -2.507 -0.035 -0.320 -0.303 -1.207 -0.654 RESID 63 (I): 1.964 -0.365 1.524 1.751 0.127 0.656 RESID 64 (K): -1.468 -0.019 -0.459 -0.449 -0.598 -0.245 RESID 65 (L): 0.471 -0.011 1.196 0.214 -0.472 -0.368 RESID 66 (H): -0.506 0.353 -0.608 -1.246 -1.491 -0.074 RESID 67 (S): 0.099 -0.084 -0.498 0.642 -0.400 0.196 RESID 68 (G): 1.525 ----- -0.846 -0.282 ----- -0.219 RESID 69 (E): 0.388 -0.097 0.260 0.344 -0.251 0.048 RESID 70 (K): 5.235 0.432 ----- -2.216 0.727 -0.060 RESID 71 (P): ----- -0.113 -0.391 0.279 -0.506 ----- RESID 72 (F): -3.591 0.146 -0.486 -0.307 0.600 -0.265 DATA CS_STAT_INFO N RMS: 3.421 ppm Count: 57 Average Difference: -0.013 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 61 Average Difference: 0.038 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 58 Average Difference: -0.074 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.417 ppm Count: 61 Average Difference: -0.478 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 54 Average Difference: -0.134 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 57 Average Difference: -0.011 +/- 0.509 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.620 -0.360 RESID 12 (P): C 175.377 175.377 175.517 -0.140 RESID 12 (P): CA 63.385 63.385 62.921 0.464 RESID 12 (P): CB 32.069 32.069 32.386 -0.318 RESID 13 (N): N 123.885 123.885 119.579 4.306 RESID 13 (N): HA 4.464 4.464 4.986 -0.522 RESID 13 (N): C 176.178 176.178 174.136 2.042 RESID 13 (N): CA 54.834 54.834 52.574 2.260 RESID 13 (N): CB 41.005 41.005 40.433 0.572 RESID 13 (N): H 8.001 8.001 8.595 -0.594 RESID 14 (G): N 113.831 113.831 107.571 6.260 RESID 14 (G): C 174.152 174.152 173.204 0.948 RESID 14 (G): CA 45.365 45.365 45.205 0.160 RESID 14 (G): H 8.367 8.367 8.098 0.269 RESID 15 (K): N 119.903 119.903 118.081 1.822 RESID 15 (K): HA 4.297 4.297 4.118 0.179 RESID 15 (K): C 176.217 176.217 175.549 0.668 RESID 15 (K): CA 56.921 56.921 56.314 0.607 RESID 15 (K): CB 32.804 32.804 31.648 1.156 RESID 15 (K): H 8.200 8.200 8.202 -0.002 RESID 16 (L): N 122.670 122.670 122.281 0.389 RESID 16 (L): HA 4.454 4.454 4.278 0.176 RESID 16 (L): C 173.805 173.805 176.732 -2.927 RESID 16 (L): CA 55.080 55.080 55.030 0.050 RESID 16 (L): CB 41.852 41.852 39.591 2.261 RESID 16 (L): H 8.394 8.394 8.022 0.372 RESID 17 (K): N 120.445 120.445 125.936 -5.491 RESID 17 (K): HA 4.877 4.877 4.544 0.333 RESID 17 (K): C 175.777 175.777 175.064 0.713 RESID 17 (K): CA 54.489 54.489 55.579 -1.090 RESID 17 (K): CB 35.154 35.154 34.519 0.635 RESID 17 (K): H 8.026 8.026 8.221 -0.195 RESID 18 (C): N 127.176 127.176 121.966 5.210 RESID 18 (C): HA 4.227 4.227 4.647 -0.420 RESID 18 (C): C 176.551 176.551 173.942 2.609 RESID 18 (C): CA 60.677 60.677 58.084 2.594 RESID 18 (C): CB 29.821 29.821 28.112 1.709 RESID 18 (C): H 9.071 9.071 8.614 0.457 RESID 19 (D): N 130.419 130.419 122.802 7.617 RESID 19 (D): HA 4.364 4.364 4.655 -0.291 RESID 19 (D): C 175.433 175.433 175.413 0.020 RESID 19 (D): CA 55.671 55.671 53.853 1.818 RESID 19 (D): CB 39.613 39.613 41.148 -1.535 RESID 19 (D): H 9.137 9.137 8.379 0.758 RESID 20 (V): N 123.067 123.067 123.289 -0.222 RESID 20 (V): HA 3.822 3.822 4.347 -0.525 RESID 20 (V): C 177.009 177.009 175.321 1.688 RESID 20 (V): CA 65.362 65.362 62.010 3.352 RESID 20 (V): CB 32.970 32.970 32.291 0.679 RESID 20 (V): H 9.022 9.022 8.649 0.373 RESID 21 (C): N 115.484 115.484 124.963 -9.479 RESID 21 (C): HA 5.115 5.115 4.766 0.349 RESID 21 (C): C 176.178 176.178 175.417 0.761 RESID 21 (C): CA 58.067 58.067 58.462 -0.395 RESID 21 (C): CB 33.096 33.096 29.072 4.024 RESID 21 (C): H 8.092 8.092 8.537 -0.445 RESID 22 (G): N 113.222 113.222 112.934 0.288 RESID 22 (G): C 173.028 173.028 174.055 -1.027 RESID 22 (G): CA 45.741 45.741 44.745 0.996 RESID 22 (G): H 7.931 7.931 8.328 -0.397 RESID 23 (M): N 122.930 122.930 121.335 1.595 RESID 23 (M): HA 4.075 4.075 4.615 -0.540 RESID 23 (M): C 174.950 174.950 175.677 -0.727 RESID 23 (M): CA 57.226 57.226 55.589 1.637 RESID 23 (M): CB 33.750 33.750 32.123 1.627 RESID 23 (M): H 8.276 8.276 7.746 0.530 RESID 24 (V): N 126.800 126.800 121.540 5.260 RESID 24 (V): HA 4.330 4.330 4.412 -0.082 RESID 24 (V): C 176.124 176.124 175.475 0.649 RESID 24 (V): CA 62.581 62.581 60.910 1.671 RESID 24 (V): CB 31.843 31.843 33.230 -1.387 RESID 24 (V): H 8.466 8.466 8.202 0.264 RESID 25 (C): N 125.377 125.377 123.442 1.935 RESID 25 (C): HA 4.729 4.729 4.770 -0.041 RESID 25 (C): C 173.829 173.829 174.281 -0.452 RESID 25 (C): CA 57.510 57.510 58.718 -1.208 RESID 25 (C): CB 31.649 31.649 28.276 3.373 RESID 25 (C): H 8.720 8.720 8.369 0.351 RESID 26 (I): N 119.435 119.435 123.971 -4.536 RESID 26 (I): HA 4.170 4.170 4.379 -0.209 RESID 26 (I): C 175.334 175.334 174.755 0.579 RESID 26 (I): CA 61.946 61.946 61.913 0.033 RESID 26 (I): CB 37.870 37.870 39.831 -1.961 RESID 26 (I): H 8.407 8.407 8.368 0.039 RESID 27 (G): N 109.455 109.455 114.788 -5.333 RESID 27 (G): CA 44.598 44.598 44.946 -0.348 RESID 27 (G): H 7.444 7.444 8.307 -0.863 RESID 28 (P): HA 4.180 4.180 4.521 -0.341 RESID 28 (P): C 178.526 178.526 176.679 1.847 RESID 28 (P): CA 65.014 65.014 62.212 2.802 RESID 28 (P): CB 31.748 31.748 32.311 -0.563 RESID 29 (N): N 118.871 118.871 124.862 -5.991 RESID 29 (N): HA 4.574 4.574 4.735 -0.161 RESID 29 (N): C 176.925 176.925 175.877 1.048 RESID 29 (N): CA 56.454 56.454 52.097 4.357 RESID 29 (N): CB 37.481 37.481 37.766 -0.285 RESID 29 (N): H 8.722 8.722 8.751 -0.029 RESID 30 (V): N 120.904 120.904 123.467 -2.563 RESID 30 (V): HA 3.717 3.717 3.856 -0.139 RESID 30 (V): C 178.526 178.526 176.995 1.531 RESID 30 (V): CA 65.881 65.881 64.190 1.691 RESID 30 (V): CB 31.840 31.840 32.284 -0.444 RESID 30 (V): H 7.475 7.475 7.643 -0.168 RESID 31 (L): N 120.665 120.665 121.241 -0.576 RESID 31 (L): HA 4.467 4.467 3.913 0.554 RESID 31 (L): C 177.379 177.379 178.399 -1.020 RESID 31 (L): CA 58.102 58.102 57.989 0.113 RESID 31 (L): CB 41.367 41.367 41.741 -0.374 RESID 31 (L): H 7.853 7.853 7.743 0.110 RESID 32 (M): N 117.671 117.671 118.042 -0.371 RESID 32 (M): HA 4.099 4.099 4.092 0.007 RESID 32 (M): C 178.927 178.927 178.396 0.531 RESID 32 (M): CA 59.015 59.015 59.005 0.010 RESID 32 (M): CB 32.105 32.105 32.589 -0.484 RESID 32 (M): H 7.974 7.974 7.968 0.006 RESID 33 (V): N 119.384 119.384 117.448 1.936 RESID 33 (V): HA 3.542 3.542 3.670 -0.128 RESID 33 (V): C 179.275 179.275 178.559 0.716 RESID 33 (V): CA 66.653 66.653 66.330 0.323 RESID 33 (V): CB 31.815 31.815 31.384 0.431 RESID 33 (V): H 7.747 7.747 7.590 0.157 RESID 34 (H): N 120.938 120.938 119.877 1.061 RESID 34 (H): HA 4.220 4.220 4.296 -0.076 RESID 34 (H): C 178.486 178.486 176.959 1.527 RESID 34 (H): CA 59.798 59.798 59.618 0.180 RESID 34 (H): CB 28.036 28.036 29.972 -1.936 RESID 34 (H): H 8.664 8.664 8.195 0.469 RESID 35 (K): N 119.725 119.725 119.126 0.599 RESID 35 (K): HA 3.716 3.716 4.143 -0.427 RESID 35 (K): C 178.526 178.526 178.554 -0.028 RESID 35 (K): CA 60.666 60.666 57.800 2.866 RESID 35 (K): CB 31.428 31.428 31.784 -0.356 RESID 35 (K): H 9.034 9.034 8.092 0.942 RESID 36 (R): N 118.491 118.491 117.630 0.861 RESID 36 (R): HA 4.149 4.149 4.178 -0.029 RESID 36 (R): C 177.752 177.752 178.700 -0.948 RESID 36 (R): CA 58.107 58.107 57.897 0.210 RESID 36 (R): CB 29.714 29.714 29.379 0.335 RESID 36 (R): H 7.458 7.458 7.631 -0.173 RESID 37 (S): N 113.811 113.811 114.196 -0.385 RESID 37 (S): HA 4.202 4.202 4.223 -0.021 RESID 37 (S): C 174.576 174.576 175.276 -0.700 RESID 37 (S): CA 60.412 60.412 60.858 -0.446 RESID 37 (S): CB 62.129 62.129 63.108 -0.980 RESID 37 (S): H 7.771 7.771 7.644 0.127 RESID 38 (H): N 118.829 118.829 118.956 -0.127 RESID 38 (H): HA 4.994 4.994 4.333 0.661 RESID 38 (H): C 174.977 174.977 176.967 -1.990 RESID 38 (H): CA 54.798 54.798 58.648 -3.850 RESID 38 (H): CB 28.317 28.317 30.216 -1.899 RESID 38 (H): H 7.265 7.265 7.521 -0.256 RESID 39 (T): N 113.289 113.289 114.413 -1.124 RESID 39 (T): HA 4.353 4.353 3.946 0.407 RESID 39 (T): C 174.977 174.977 175.306 -0.329 RESID 39 (T): CA 62.252 62.252 65.848 -3.596 RESID 39 (T): CB 69.773 69.773 69.337 0.436 RESID 39 (T): H 7.814 7.814 7.725 0.089 RESID 40 (G): N 110.879 110.879 110.037 0.842 RESID 40 (G): C 173.802 173.802 174.084 -0.282 RESID 40 (G): CA 45.173 45.173 45.890 -0.717 RESID 40 (G): H 8.425 8.425 7.798 0.627 RESID 41 (E): N 120.081 120.081 125.894 -5.813 RESID 41 (E): HA 4.222 4.222 4.248 -0.026 RESID 41 (E): C 176.151 176.151 175.565 0.586 RESID 41 (E): CA 56.710 56.710 56.498 0.212 RESID 41 (E): CB 30.550 30.550 29.627 0.923 RESID 41 (E): H 8.127 8.127 8.065 0.062 RESID 42 (R): N 121.379 121.379 123.659 -2.280 RESID 42 (R): HA 4.530 4.530 4.580 -0.050 RESID 42 (R): CA 53.378 53.378 52.440 0.938 RESID 42 (R): CB 30.025 30.025 30.044 -0.019 RESID 42 (R): H 8.370 8.370 7.804 0.566 RESID 43 (P): HA 4.260 4.260 4.386 -0.126 RESID 43 (P): C 176.151 176.151 175.960 0.191 RESID 43 (P): CA 63.652 63.652 62.832 0.820 RESID 43 (P): CB 32.069 32.069 31.673 0.396 RESID 44 (F): N 116.589 116.589 125.756 -9.167 RESID 44 (F): HA 4.845 4.845 4.452 0.393 RESID 44 (F): C 174.603 174.603 175.576 -0.973 RESID 44 (F): CA 57.080 57.080 57.449 -0.369 RESID 44 (F): CB 39.654 39.654 37.704 1.950 RESID 44 (F): H 7.659 7.659 8.332 -0.673 RESID 45 (H): N 121.791 121.791 124.524 -2.733 RESID 45 (H): HA 5.291 5.291 4.773 0.518 RESID 45 (H): C 172.655 172.655 174.745 -2.090 RESID 45 (H): CA 54.560 54.560 56.025 -1.464 RESID 45 (H): CB 31.774 31.774 31.340 0.434 RESID 45 (H): H 9.070 9.070 8.319 0.751 RESID 46 (C): N 125.392 125.392 128.208 -2.816 RESID 46 (C): HA 4.542 4.542 4.432 0.110 RESID 46 (C): C 176.525 176.525 174.561 1.964 RESID 46 (C): CA 59.233 59.233 57.858 1.375 RESID 46 (C): CB 29.948 29.948 26.093 3.855 RESID 46 (C): H 9.189 9.189 8.386 0.803 RESID 47 (N): N 128.827 128.827 129.762 -0.935 RESID 47 (N): HA 4.697 4.697 4.850 -0.153 RESID 47 (N): C 175.433 175.433 174.663 0.770 RESID 47 (N): CA 54.982 54.982 54.361 0.621 RESID 47 (N): CB 38.237 38.237 37.345 0.892 RESID 47 (N): H 9.302 9.302 8.896 0.406 RESID 48 (Q): N 120.952 120.952 120.561 0.391 RESID 48 (Q): HA 4.307 4.307 4.322 -0.015 RESID 48 (Q): C 176.151 176.151 175.758 0.393 RESID 48 (Q): CA 57.832 57.832 56.970 0.862 RESID 48 (Q): CB 29.163 29.163 29.245 -0.082 RESID 48 (Q): H 9.139 9.139 8.535 0.604 RESID 49 (C): N 116.176 116.176 117.220 -1.044 RESID 49 (C): HA 5.149 5.149 5.199 -0.050 RESID 49 (C): C 175.430 175.430 176.415 -0.985 RESID 49 (C): CA 58.349 58.349 58.584 -0.235 RESID 49 (C): CB 32.264 32.264 31.352 0.912 RESID 49 (C): H 8.117 8.117 8.053 0.064 RESID 50 (G): N 111.724 111.724 109.943 1.781 RESID 50 (G): C 173.758 173.758 173.806 -0.048 RESID 50 (G): CA 45.891 45.891 44.897 0.994 RESID 50 (G): H 8.142 8.142 8.095 0.047 RESID 51 (A): N 126.041 126.041 123.272 2.769 RESID 51 (A): HA 4.087 4.087 4.157 -0.070 RESID 51 (A): C 175.350 175.350 175.448 -0.098 RESID 51 (A): CA 53.505 53.505 52.152 1.353 RESID 51 (A): CB 19.611 19.611 19.490 0.121 RESID 51 (A): H 8.420 8.420 7.309 1.111 RESID 52 (S): N 113.511 113.511 115.427 -1.916 RESID 52 (S): HA 5.255 5.255 4.381 0.874 RESID 52 (S): C 173.002 173.002 172.907 0.095 RESID 52 (S): CA 56.680 56.680 55.962 0.718 RESID 52 (S): CB 65.958 65.958 64.578 1.380 RESID 52 (S): H 7.829 7.829 7.928 -0.099 RESID 53 (F): N 117.376 117.376 125.044 -7.668 RESID 53 (F): HA 4.878 4.878 4.946 -0.068 RESID 53 (F): C 174.977 174.977 175.765 -0.788 RESID 53 (F): CA 57.556 57.556 56.521 1.035 RESID 53 (F): CB 43.874 43.874 42.004 1.870 RESID 53 (F): H 8.802 8.802 8.300 0.502 RESID 54 (T): N 114.290 114.290 113.487 0.803 RESID 54 (T): HA 4.553 4.553 4.629 -0.076 RESID 54 (T): C 174.229 174.229 173.894 0.335 RESID 54 (T): CA 63.789 63.789 61.786 2.003 RESID 54 (T): CB 69.491 69.491 69.412 0.079 RESID 54 (T): H 9.129 9.129 8.370 0.759 RESID 55 (Q): N 117.684 117.684 121.127 -3.443 RESID 55 (Q): HA 4.784 4.784 4.604 0.180 RESID 55 (Q): C 176.124 176.124 175.889 0.235 RESID 55 (Q): CA 54.065 54.065 54.814 -0.749 RESID 55 (Q): CB 31.444 31.444 29.473 1.971 RESID 55 (Q): H 7.563 7.563 8.153 -0.590 RESID 56 (K): N 127.497 127.497 125.482 2.015 RESID 56 (K): HA 2.791 2.791 3.774 -0.983 RESID 56 (K): C 178.179 178.179 178.340 -0.161 RESID 56 (K): CA 59.297 59.297 59.231 0.066 RESID 56 (K): CB 31.734 31.734 32.061 -0.327 RESID 56 (K): H 8.680 8.680 8.816 -0.136 RESID 57 (G): N 105.111 105.111 107.956 -2.845 RESID 57 (G): C 176.204 176.204 175.981 0.223 RESID 57 (G): CA 47.070 47.070 47.261 -0.191 RESID 57 (G): H 8.900 8.900 8.546 0.354 RESID 58 (N): N 117.732 117.732 119.010 -1.278 RESID 58 (N): HA 4.448 4.448 4.503 -0.055 RESID 58 (N): C 177.325 177.325 176.676 0.649 RESID 58 (N): CA 54.912 54.912 54.585 0.327 RESID 58 (N): CB 37.462 37.462 37.710 -0.248 RESID 58 (N): H 6.958 6.958 8.180 -1.222 RESID 59 (L): N 123.027 123.027 122.640 0.387 RESID 59 (L): HA 3.126 3.126 3.789 -0.663 RESID 59 (L): C 177.352 177.352 177.778 -0.426 RESID 59 (L): CA 57.659 57.659 57.954 -0.295 RESID 59 (L): CB 39.910 39.910 41.882 -1.972 RESID 59 (L): H 6.885 6.885 7.635 -0.750 RESID 60 (L): N 117.860 117.860 116.499 1.361 RESID 60 (L): HA 3.896 3.896 3.934 -0.038 RESID 60 (L): C 179.669 179.669 179.203 0.466 RESID 60 (L): CA 58.138 58.138 57.640 0.498 RESID 60 (L): CB 40.632 40.632 41.350 -0.718 RESID 60 (L): H 8.078 8.078 8.324 -0.246 RESID 61 (R): N 117.382 117.382 117.431 -0.049 RESID 61 (R): HA 3.928 3.928 4.034 -0.106 RESID 61 (R): C 177.752 177.752 178.283 -0.531 RESID 61 (R): CA 59.258 59.258 58.454 0.804 RESID 61 (R): CB 30.346 30.346 29.586 0.760 RESID 61 (R): H 7.414 7.414 7.726 -0.312 RESID 62 (H): N 119.118 119.118 120.789 -1.671 RESID 62 (H): HA 4.111 4.111 4.312 -0.201 RESID 62 (H): C 176.978 176.978 177.639 -0.661 RESID 62 (H): CA 59.566 59.566 59.315 0.251 RESID 62 (H): CB 28.558 28.558 30.266 -1.708 RESID 62 (H): H 7.360 7.360 7.528 -0.168 RESID 63 (I): N 116.662 116.662 114.839 1.823 RESID 63 (I): HA 3.669 3.669 4.480 -0.811 RESID 63 (I): C 178.526 178.526 177.719 0.807 RESID 63 (I): CA 65.875 65.875 64.177 1.698 RESID 63 (I): CB 38.085 38.085 38.134 -0.049 RESID 63 (I): H 8.500 8.500 8.531 -0.031 RESID 64 (K): N 119.456 119.456 121.219 -1.763 RESID 64 (K): HA 4.068 4.068 4.102 -0.034 RESID 64 (K): C 178.553 178.553 178.111 0.442 RESID 64 (K): CA 58.667 58.667 59.003 -0.336 RESID 64 (K): CB 32.004 32.004 32.278 -0.274 RESID 64 (K): H 7.174 7.174 7.652 -0.478 RESID 65 (L): N 118.539 118.539 117.791 0.748 RESID 65 (L): HA 4.064 4.064 4.020 0.044 RESID 65 (L): C 178.980 178.980 177.687 1.293 RESID 65 (L): CA 56.607 56.607 56.203 0.404 RESID 65 (L): CB 40.977 40.977 41.560 -0.583 RESID 65 (L): H 7.744 7.744 7.247 0.497 RESID 66 (H): N 115.422 115.422 116.135 -0.713 RESID 66 (H): HA 4.733 4.733 4.765 -0.032 RESID 66 (H): C 175.671 175.671 174.707 0.964 RESID 66 (H): CA 56.128 56.128 54.608 1.520 RESID 66 (H): CB 28.573 28.573 28.815 -0.242 RESID 66 (H): H 7.357 7.357 7.341 0.016 RESID 67 (S): N 115.047 115.047 113.474 1.573 RESID 67 (S): HA 4.459 4.459 4.154 0.305 RESID 67 (S): C 175.003 175.003 175.190 -0.187 RESID 67 (S): CA 59.246 59.246 58.719 0.527 RESID 67 (S): CB 63.693 63.693 62.974 0.719 RESID 67 (S): H 7.859 7.859 7.473 0.386 RESID 68 (G): N 110.437 110.437 106.680 3.757 RESID 68 (G): C 173.812 173.812 174.978 -1.166 RESID 68 (G): CA 45.307 45.307 46.409 -1.102 RESID 68 (G): H 8.281 8.281 8.605 -0.324 RESID 69 (E): N 120.321 120.321 120.360 -0.039 RESID 69 (E): HA 4.280 4.280 4.446 -0.166 RESID 69 (E): C 176.124 176.124 175.462 0.662 RESID 69 (E): CA 56.393 56.393 55.804 0.589 RESID 69 (E): CB 30.396 30.396 28.028 2.368 RESID 69 (E): H 8.069 8.069 8.404 -0.335 RESID 70 (K): N 123.278 123.278 123.707 -0.429 RESID 70 (K): HA 4.594 4.594 4.721 -0.127 RESID 70 (K): CA 54.065 54.065 53.306 0.759 RESID 70 (K): CB 32.557 32.557 32.649 -0.092 RESID 70 (K): H 8.349 8.349 7.733 0.616 RESID 71 (P): HA 4.391 4.391 4.599 -0.208 RESID 71 (P): C 176.178 176.178 175.756 0.422 RESID 71 (P): CA 63.143 63.143 63.248 -0.105 RESID 71 (P): CB 31.837 31.837 32.099 -0.262 RESID 72 (F): N 120.324 120.324 122.827 -2.503 RESID 72 (F): HA 4.606 4.606 4.704 -0.098 RESID 72 (F): C 174.546 174.546 174.067 0.479 RESID 72 (F): CA 57.543 57.543 58.735 -1.192 RESID 72 (F): CB 39.501 39.501 40.865 -1.364 RESID 72 (F): H 8.177 8.177 8.659 -0.482 N HA C CA CB H RESID 13 (N): 4.306 -0.522 2.042 2.260 0.572 -0.594 RESID 14 (G): 6.260 ----- 0.948 0.160 ----- 0.269 RESID 15 (K): 1.822 0.179 0.668 0.607 1.156 -0.002 RESID 16 (L): 0.389 0.176 -2.927 0.050 2.261 0.372 RESID 17 (K): -5.491 0.333 0.713 -1.090 0.635 -0.195 RESID 18 (C): 5.210 -0.420 2.609 2.594 1.709 0.457 RESID 19 (D): 7.617 -0.291 0.020 1.818 -1.535 0.758 RESID 20 (V): -0.222 -0.525 1.688 3.352 0.679 0.373 RESID 21 (C): -9.479 0.349 0.761 -0.395 4.024 -0.445 RESID 22 (G): 0.288 ----- -1.027 0.996 ----- -0.397 RESID 23 (M): 1.595 -0.540 -0.727 1.637 1.627 0.530 RESID 24 (V): 5.260 -0.082 0.649 1.671 -1.387 0.264 RESID 25 (C): 1.935 -0.041 -0.452 -1.208 3.373 0.351 RESID 26 (I): -4.536 -0.209 0.579 0.033 -1.961 0.039 RESID 27 (G): -5.333 ----- ----- -0.348 ----- -0.863 RESID 28 (P): ----- -0.341 1.847 2.802 -0.563 ----- RESID 29 (N): -5.991 -0.161 1.048 4.357 -0.285 -0.029 RESID 30 (V): -2.563 -0.139 1.531 1.691 -0.444 -0.168 RESID 31 (L): -0.576 0.554 -1.020 0.113 -0.374 0.110 RESID 32 (M): -0.371 0.007 0.531 0.010 -0.484 0.006 RESID 33 (V): 1.936 -0.128 0.716 0.323 0.431 0.157 RESID 34 (H): 1.061 -0.076 1.527 0.180 -1.936 0.469 RESID 35 (K): 0.599 -0.427 -0.028 2.866 -0.356 0.942 RESID 36 (R): 0.861 -0.029 -0.948 0.210 0.335 -0.173 RESID 37 (S): -0.385 -0.021 -0.700 -0.446 -0.980 0.127 RESID 38 (H): -0.127 0.661 -1.990 -3.850 -1.899 -0.256 RESID 39 (T): -1.124 0.407 -0.329 -3.596 0.436 0.089 RESID 40 (G): 0.842 ----- -0.282 -0.717 ----- 0.627 RESID 41 (E): -5.813 -0.026 0.586 0.212 0.923 0.062 RESID 42 (R): -2.280 -0.050 ----- 0.938 -0.019 0.566 RESID 43 (P): ----- -0.126 0.191 0.820 0.396 ----- RESID 44 (F): -9.167 0.393 -0.973 -0.369 1.950 -0.673 RESID 45 (H): -2.733 0.518 -2.090 -1.464 0.434 0.751 RESID 46 (C): -2.816 0.110 1.964 1.375 3.855 0.803 RESID 47 (N): -0.935 -0.153 0.770 0.621 0.892 0.406 RESID 48 (Q): 0.391 -0.015 0.393 0.862 -0.082 0.604 RESID 49 (C): -1.044 -0.050 -0.985 -0.235 0.912 0.064 RESID 50 (G): 1.781 ----- -0.048 0.994 ----- 0.047 RESID 51 (A): 2.769 -0.070 -0.098 1.353 0.121 1.111 RESID 52 (S): -1.916 0.874 0.095 0.718 1.380 -0.099 RESID 53 (F): -7.668 -0.068 -0.788 1.035 1.870 0.502 RESID 54 (T): 0.803 -0.076 0.335 2.003 0.079 0.759 RESID 55 (Q): -3.443 0.180 0.235 -0.749 1.971 -0.590 RESID 56 (K): 2.015 -0.983 -0.161 0.066 -0.327 -0.136 RESID 57 (G): -2.845 ----- 0.223 -0.191 ----- 0.354 RESID 58 (N): -1.278 -0.055 0.649 0.327 -0.248 -1.222 RESID 59 (L): 0.387 -0.663 -0.426 -0.295 -1.972 -0.750 RESID 60 (L): 1.361 -0.038 0.466 0.498 -0.718 -0.246 RESID 61 (R): -0.049 -0.106 -0.531 0.804 0.760 -0.312 RESID 62 (H): -1.671 -0.201 -0.661 0.251 -1.708 -0.168 RESID 63 (I): 1.823 -0.811 0.807 1.698 -0.049 -0.031 RESID 64 (K): -1.763 -0.034 0.442 -0.336 -0.274 -0.478 RESID 65 (L): 0.748 0.044 1.293 0.404 -0.583 0.497 RESID 66 (H): -0.713 -0.032 0.964 1.520 -0.242 0.016 RESID 67 (S): 1.573 0.305 -0.187 0.527 0.719 0.386 RESID 68 (G): 3.757 ----- -1.166 -1.102 ----- -0.324 RESID 69 (E): -0.039 -0.166 0.662 0.589 2.368 -0.335 RESID 70 (K): -0.429 -0.127 ----- 0.759 -0.092 0.616 RESID 71 (P): ----- -0.208 0.422 -0.105 -0.262 ----- RESID 72 (F): -2.503 -0.098 0.479 -1.192 -1.364 -0.482 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 57 Average Difference: 0.490 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 61 Average Difference: 0.029 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 58 Average Difference: -0.175 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 61 Average Difference: -0.473 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 54 Average Difference: -0.285 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 57 Average Difference: -0.079 +/- 0.486 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.647 -0.387 RESID 12 (P): C 175.377 175.377 176.104 -0.727 RESID 12 (P): CA 63.385 63.385 62.689 0.696 RESID 12 (P): CB 32.069 32.069 32.527 -0.458 RESID 13 (N): N 123.885 123.885 120.209 3.676 RESID 13 (N): HA 4.464 4.464 4.654 -0.190 RESID 13 (N): C 176.178 176.178 175.322 0.856 RESID 13 (N): CA 54.834 54.834 52.826 2.008 RESID 13 (N): CB 41.005 41.005 39.042 1.963 RESID 13 (N): H 8.001 8.001 8.537 -0.536 RESID 14 (G): N 113.831 113.831 108.277 5.554 RESID 14 (G): C 174.152 174.152 173.371 0.781 RESID 14 (G): CA 45.365 45.365 45.306 0.059 RESID 14 (G): H 8.367 8.367 8.426 -0.059 RESID 15 (K): N 119.903 119.903 125.018 -5.115 RESID 15 (K): HA 4.297 4.297 4.544 -0.247 RESID 15 (K): C 176.217 176.217 175.995 0.222 RESID 15 (K): CA 56.921 56.921 55.919 1.002 RESID 15 (K): CB 32.804 32.804 33.577 -0.773 RESID 15 (K): H 8.200 8.200 8.101 0.099 RESID 16 (L): N 122.670 122.670 126.528 -3.858 RESID 16 (L): HA 4.454 4.454 4.433 0.021 RESID 16 (L): C 173.805 173.805 176.663 -2.858 RESID 16 (L): CA 55.080 55.080 54.118 0.962 RESID 16 (L): CB 41.852 41.852 42.290 -0.438 RESID 16 (L): H 8.394 8.394 8.599 -0.205 RESID 17 (K): N 120.445 120.445 126.466 -6.021 RESID 17 (K): HA 4.877 4.877 4.322 0.555 RESID 17 (K): C 175.777 175.777 176.142 -0.365 RESID 17 (K): CA 54.489 54.489 55.950 -1.461 RESID 17 (K): CB 35.154 35.154 31.131 4.023 RESID 17 (K): H 8.026 8.026 8.752 -0.726 RESID 18 (C): N 127.176 127.176 124.314 2.862 RESID 18 (C): HA 4.227 4.227 4.704 -0.477 RESID 18 (C): C 176.551 176.551 174.411 2.140 RESID 18 (C): CA 60.677 60.677 57.400 3.277 RESID 18 (C): CB 29.821 29.821 27.963 1.858 RESID 18 (C): H 9.071 9.071 8.249 0.822 RESID 19 (D): N 130.419 130.419 126.411 4.008 RESID 19 (D): HA 4.364 4.364 4.660 -0.296 RESID 19 (D): C 175.433 175.433 175.439 -0.006 RESID 19 (D): CA 55.671 55.671 54.089 1.582 RESID 19 (D): CB 39.613 39.613 42.098 -2.485 RESID 19 (D): H 9.137 9.137 8.568 0.569 RESID 20 (V): N 123.067 123.067 123.799 -0.732 RESID 20 (V): HA 3.822 3.822 4.343 -0.521 RESID 20 (V): C 177.009 177.009 175.780 1.229 RESID 20 (V): CA 65.362 65.362 61.737 3.625 RESID 20 (V): CB 32.970 32.970 33.108 -0.138 RESID 20 (V): H 9.022 9.022 8.371 0.651 RESID 21 (C): N 115.484 115.484 128.138 -12.654 RESID 21 (C): HA 5.115 5.115 4.691 0.424 RESID 21 (C): C 176.178 176.178 174.721 1.457 RESID 21 (C): CA 58.067 58.067 57.673 0.394 RESID 21 (C): CB 33.096 33.096 26.635 6.461 RESID 21 (C): H 8.092 8.092 8.801 -0.709 RESID 22 (G): N 113.222 113.222 113.551 -0.329 RESID 22 (G): C 173.028 173.028 173.385 -0.357 RESID 22 (G): CA 45.741 45.741 45.264 0.477 RESID 22 (G): H 7.931 7.931 8.729 -0.798 RESID 23 (M): N 122.930 122.930 122.173 0.757 RESID 23 (M): HA 4.075 4.075 4.627 -0.552 RESID 23 (M): C 174.950 174.950 175.474 -0.524 RESID 23 (M): CA 57.226 57.226 55.030 2.196 RESID 23 (M): CB 33.750 33.750 34.545 -0.795 RESID 23 (M): H 8.276 8.276 7.848 0.428 RESID 24 (V): N 126.800 126.800 120.106 6.694 RESID 24 (V): HA 4.330 4.330 3.862 0.468 RESID 24 (V): C 176.124 176.124 175.098 1.026 RESID 24 (V): CA 62.581 62.581 62.501 0.080 RESID 24 (V): CB 31.843 31.843 31.431 0.412 RESID 24 (V): H 8.466 8.466 8.185 0.281 RESID 25 (C): N 125.377 125.377 123.346 2.031 RESID 25 (C): HA 4.729 4.729 4.461 0.268 RESID 25 (C): C 173.829 173.829 174.847 -1.018 RESID 25 (C): CA 57.510 57.510 58.687 -1.177 RESID 25 (C): CB 31.649 31.649 28.038 3.611 RESID 25 (C): H 8.720 8.720 8.237 0.483 RESID 26 (I): N 119.435 119.435 123.842 -4.407 RESID 26 (I): HA 4.170 4.170 4.717 -0.547 RESID 26 (I): C 175.334 175.334 174.746 0.588 RESID 26 (I): CA 61.946 61.946 61.397 0.549 RESID 26 (I): CB 37.870 37.870 40.535 -2.664 RESID 26 (I): H 8.407 8.407 8.817 -0.410 RESID 27 (G): N 109.455 109.455 113.838 -4.383 RESID 27 (G): CA 44.598 44.598 44.694 -0.096 RESID 27 (G): H 7.444 7.444 8.837 -1.393 RESID 28 (P): HA 4.180 4.180 4.706 -0.526 RESID 28 (P): C 178.526 178.526 176.429 2.097 RESID 28 (P): CA 65.014 65.014 61.513 3.501 RESID 28 (P): CB 31.748 31.748 33.361 -1.613 RESID 29 (N): N 118.871 118.871 117.404 1.467 RESID 29 (N): HA 4.574 4.574 4.745 -0.171 RESID 29 (N): C 176.925 176.925 176.417 0.508 RESID 29 (N): CA 56.454 56.454 52.799 3.655 RESID 29 (N): CB 37.481 37.481 37.576 -0.095 RESID 29 (N): H 8.722 8.722 8.503 0.219 RESID 30 (V): N 120.904 120.904 117.651 3.253 RESID 30 (V): HA 3.717 3.717 3.592 0.125 RESID 30 (V): C 178.526 178.526 176.632 1.894 RESID 30 (V): CA 65.881 65.881 64.994 0.887 RESID 30 (V): CB 31.840 31.840 31.249 0.591 RESID 30 (V): H 7.475 7.475 7.727 -0.252 RESID 31 (L): N 120.665 120.665 120.859 -0.194 RESID 31 (L): HA 4.467 4.467 4.225 0.242 RESID 31 (L): C 177.379 177.379 178.449 -1.070 RESID 31 (L): CA 58.102 58.102 57.589 0.513 RESID 31 (L): CB 41.367 41.367 41.838 -0.471 RESID 31 (L): H 7.853 7.853 7.851 0.002 RESID 32 (M): N 117.671 117.671 117.740 -0.069 RESID 32 (M): HA 4.099 4.099 4.093 0.006 RESID 32 (M): C 178.927 178.927 178.501 0.426 RESID 32 (M): CA 59.015 59.015 59.292 -0.277 RESID 32 (M): CB 32.105 32.105 32.205 -0.100 RESID 32 (M): H 7.974 7.974 7.320 0.654 RESID 33 (V): N 119.384 119.384 118.997 0.387 RESID 33 (V): HA 3.542 3.542 3.599 -0.057 RESID 33 (V): C 179.275 179.275 178.318 0.957 RESID 33 (V): CA 66.653 66.653 66.362 0.291 RESID 33 (V): CB 31.815 31.815 30.501 1.314 RESID 33 (V): H 7.747 7.747 7.693 0.054 RESID 34 (H): N 120.938 120.938 119.046 1.892 RESID 34 (H): HA 4.220 4.220 4.285 -0.065 RESID 34 (H): C 178.486 178.486 178.013 0.473 RESID 34 (H): CA 59.798 59.798 59.195 0.603 RESID 34 (H): CB 28.036 28.036 29.658 -1.622 RESID 34 (H): H 8.664 8.664 7.779 0.885 RESID 35 (K): N 119.725 119.725 119.730 -0.005 RESID 35 (K): HA 3.716 3.716 4.122 -0.406 RESID 35 (K): C 178.526 178.526 178.882 -0.356 RESID 35 (K): CA 60.666 60.666 59.758 0.908 RESID 35 (K): CB 31.428 31.428 32.359 -0.931 RESID 35 (K): H 9.034 9.034 8.411 0.623 RESID 36 (R): N 118.491 118.491 119.910 -1.419 RESID 36 (R): HA 4.149 4.149 4.145 0.004 RESID 36 (R): C 177.752 177.752 179.256 -1.504 RESID 36 (R): CA 58.107 58.107 58.700 -0.594 RESID 36 (R): CB 29.714 29.714 29.602 0.112 RESID 36 (R): H 7.458 7.458 8.064 -0.606 RESID 37 (S): N 113.811 113.811 114.191 -0.380 RESID 37 (S): HA 4.202 4.202 4.335 -0.133 RESID 37 (S): C 174.576 174.576 175.122 -0.546 RESID 37 (S): CA 60.412 60.412 60.444 -0.032 RESID 37 (S): CB 62.129 62.129 63.238 -1.109 RESID 37 (S): H 7.771 7.771 8.066 -0.295 RESID 38 (H): N 118.829 118.829 119.307 -0.478 RESID 38 (H): HA 4.994 4.994 4.697 0.297 RESID 38 (H): C 174.977 174.977 174.841 0.136 RESID 38 (H): CA 54.798 54.798 55.089 -0.291 RESID 38 (H): CB 28.317 28.317 30.280 -1.963 RESID 38 (H): H 7.265 7.265 7.670 -0.405 RESID 39 (T): N 113.289 113.289 118.283 -4.994 RESID 39 (T): HA 4.353 4.353 4.177 0.176 RESID 39 (T): C 174.977 174.977 175.073 -0.096 RESID 39 (T): CA 62.252 62.252 63.153 -0.901 RESID 39 (T): CB 69.773 69.773 68.323 1.450 RESID 39 (T): H 7.814 7.814 7.548 0.266 RESID 40 (G): N 110.879 110.879 113.452 -2.573 RESID 40 (G): C 173.802 173.802 174.330 -0.528 RESID 40 (G): CA 45.173 45.173 45.412 -0.239 RESID 40 (G): H 8.425 8.425 7.740 0.684 RESID 41 (E): N 120.081 120.081 120.732 -0.651 RESID 41 (E): HA 4.222 4.222 4.243 -0.021 RESID 41 (E): C 176.151 176.151 176.441 -0.290 RESID 41 (E): CA 56.710 56.710 56.151 0.559 RESID 41 (E): CB 30.550 30.550 28.640 1.910 RESID 41 (E): H 8.127 8.127 8.039 0.088 RESID 42 (R): N 121.379 121.379 125.680 -4.301 RESID 42 (R): HA 4.530 4.530 4.131 0.399 RESID 42 (R): CA 53.378 53.378 53.824 -0.446 RESID 42 (R): CB 30.025 30.025 28.779 1.246 RESID 42 (R): H 8.370 8.370 8.275 0.094 RESID 43 (P): HA 4.260 4.260 4.604 -0.344 RESID 43 (P): C 176.151 176.151 175.815 0.336 RESID 43 (P): CA 63.652 63.652 62.536 1.116 RESID 43 (P): CB 32.069 32.069 31.089 0.980 RESID 44 (F): N 116.589 116.589 125.191 -8.602 RESID 44 (F): HA 4.845 4.845 4.840 0.005 RESID 44 (F): C 174.603 174.603 174.489 0.114 RESID 44 (F): CA 57.080 57.080 55.267 1.813 RESID 44 (F): CB 39.654 39.654 37.628 2.026 RESID 44 (F): H 7.659 7.659 8.139 -0.480 RESID 45 (H): N 121.791 121.791 119.500 2.291 RESID 45 (H): HA 5.291 5.291 5.194 0.097 RESID 45 (H): C 172.655 172.655 174.912 -2.257 RESID 45 (H): CA 54.560 54.560 54.922 -0.362 RESID 45 (H): CB 31.774 31.774 32.156 -0.382 RESID 45 (H): H 9.070 9.070 7.979 1.091 RESID 46 (C): N 125.392 125.392 126.799 -1.407 RESID 46 (C): HA 4.542 4.542 4.667 -0.125 RESID 46 (C): C 176.525 176.525 175.755 0.770 RESID 46 (C): CA 59.233 59.233 58.109 1.124 RESID 46 (C): CB 29.948 29.948 26.719 3.229 RESID 46 (C): H 9.189 9.189 8.575 0.614 RESID 47 (N): N 128.827 128.827 126.914 1.913 RESID 47 (N): HA 4.697 4.697 4.379 0.318 RESID 47 (N): C 175.433 175.433 176.883 -1.450 RESID 47 (N): CA 54.982 54.982 57.011 -2.029 RESID 47 (N): CB 38.237 38.237 38.658 -0.421 RESID 47 (N): H 9.302 9.302 8.990 0.312 RESID 48 (Q): N 120.952 120.952 117.664 3.288 RESID 48 (Q): HA 4.307 4.307 4.365 -0.058 RESID 48 (Q): C 176.151 176.151 176.801 -0.650 RESID 48 (Q): CA 57.832 57.832 57.448 0.384 RESID 48 (Q): CB 29.163 29.163 27.894 1.269 RESID 48 (Q): H 9.139 9.139 8.639 0.500 RESID 49 (C): N 116.176 116.176 117.976 -1.800 RESID 49 (C): HA 5.149 5.149 4.629 0.520 RESID 49 (C): C 175.430 175.430 176.073 -0.643 RESID 49 (C): CA 58.349 58.349 58.992 -0.643 RESID 49 (C): CB 32.264 32.264 27.897 4.367 RESID 49 (C): H 8.117 8.117 7.869 0.248 RESID 50 (G): N 111.724 111.724 108.650 3.074 RESID 50 (G): C 173.758 173.758 173.836 -0.078 RESID 50 (G): CA 45.891 45.891 45.357 0.534 RESID 50 (G): H 8.142 8.142 8.084 0.058 RESID 51 (A): N 126.041 126.041 123.009 3.032 RESID 51 (A): HA 4.087 4.087 4.246 -0.159 RESID 51 (A): C 175.350 175.350 175.813 -0.463 RESID 51 (A): CA 53.505 53.505 50.447 3.058 RESID 51 (A): CB 19.611 19.611 18.936 0.674 RESID 51 (A): H 8.420 8.420 7.377 1.043 RESID 52 (S): N 113.511 113.511 119.587 -6.076 RESID 52 (S): HA 5.255 5.255 3.600 1.655 RESID 52 (S): C 173.002 173.002 172.972 0.030 RESID 52 (S): CA 56.680 56.680 57.385 -0.705 RESID 52 (S): CB 65.958 65.958 63.117 2.841 RESID 52 (S): H 7.829 7.829 8.177 -0.348 RESID 53 (F): N 117.376 117.376 125.771 -8.395 RESID 53 (F): HA 4.878 4.878 4.737 0.141 RESID 53 (F): C 174.977 174.977 175.357 -0.380 RESID 53 (F): CA 57.556 57.556 57.210 0.346 RESID 53 (F): CB 43.874 43.874 42.069 1.805 RESID 53 (F): H 8.802 8.802 8.061 0.741 RESID 54 (T): N 114.290 114.290 116.066 -1.776 RESID 54 (T): HA 4.553 4.553 4.439 0.114 RESID 54 (T): C 174.229 174.229 174.375 -0.146 RESID 54 (T): CA 63.789 63.789 62.232 1.557 RESID 54 (T): CB 69.491 69.491 69.676 -0.185 RESID 54 (T): H 9.129 9.129 8.590 0.539 RESID 55 (Q): N 117.684 117.684 121.348 -3.664 RESID 55 (Q): HA 4.784 4.784 4.762 0.022 RESID 55 (Q): C 176.124 176.124 176.392 -0.268 RESID 55 (Q): CA 54.065 54.065 54.740 -0.675 RESID 55 (Q): CB 31.444 31.444 29.379 2.065 RESID 55 (Q): H 7.563 7.563 8.299 -0.736 RESID 56 (K): N 127.497 127.497 125.424 2.073 RESID 56 (K): HA 2.791 2.791 3.461 -0.670 RESID 56 (K): C 178.179 178.179 177.618 0.561 RESID 56 (K): CA 59.297 59.297 59.102 0.195 RESID 56 (K): CB 31.734 31.734 31.551 0.183 RESID 56 (K): H 8.680 8.680 8.937 -0.257 RESID 57 (G): N 105.111 105.111 107.295 -2.184 RESID 57 (G): C 176.204 176.204 175.819 0.385 RESID 57 (G): CA 47.070 47.070 46.864 0.206 RESID 57 (G): H 8.900 8.900 8.866 0.034 RESID 58 (N): N 117.732 117.732 120.265 -2.533 RESID 58 (N): HA 4.448 4.448 4.366 0.082 RESID 58 (N): C 177.325 177.325 176.785 0.540 RESID 58 (N): CA 54.912 54.912 55.070 -0.158 RESID 58 (N): CB 37.462 37.462 38.235 -0.773 RESID 58 (N): H 6.958 6.958 7.403 -0.445 RESID 59 (L): N 123.027 123.027 122.198 0.829 RESID 59 (L): HA 3.126 3.126 3.258 -0.132 RESID 59 (L): C 177.352 177.352 177.342 0.010 RESID 59 (L): CA 57.659 57.659 57.564 0.095 RESID 59 (L): CB 39.910 39.910 41.655 -1.745 RESID 59 (L): H 6.885 6.885 7.156 -0.271 RESID 60 (L): N 117.860 117.860 117.617 0.243 RESID 60 (L): HA 3.896 3.896 3.513 0.383 RESID 60 (L): C 179.669 179.669 179.047 0.622 RESID 60 (L): CA 58.138 58.138 57.595 0.543 RESID 60 (L): CB 40.632 40.632 41.049 -0.417 RESID 60 (L): H 8.078 8.078 8.155 -0.077 RESID 61 (R): N 117.382 117.382 118.933 -1.551 RESID 61 (R): HA 3.928 3.928 3.770 0.158 RESID 61 (R): C 177.752 177.752 177.911 -0.159 RESID 61 (R): CA 59.258 59.258 59.358 -0.100 RESID 61 (R): CB 30.346 30.346 29.888 0.458 RESID 61 (R): H 7.414 7.414 7.507 -0.093 RESID 62 (H): N 119.118 119.118 119.049 0.069 RESID 62 (H): HA 4.111 4.111 4.087 0.024 RESID 62 (H): C 176.978 176.978 177.525 -0.547 RESID 62 (H): CA 59.566 59.566 59.637 -0.071 RESID 62 (H): CB 28.558 28.558 29.808 -1.250 RESID 62 (H): H 7.360 7.360 7.406 -0.046 RESID 63 (I): N 116.662 116.662 115.048 1.614 RESID 63 (I): HA 3.669 3.669 4.007 -0.338 RESID 63 (I): C 178.526 178.526 177.355 1.171 RESID 63 (I): CA 65.875 65.875 64.366 1.509 RESID 63 (I): CB 38.085 38.085 38.037 0.048 RESID 63 (I): H 8.500 8.500 8.026 0.474 RESID 64 (K): N 119.456 119.456 120.709 -1.253 RESID 64 (K): HA 4.068 4.068 4.064 0.004 RESID 64 (K): C 178.553 178.553 178.775 -0.222 RESID 64 (K): CA 58.667 58.667 59.041 -0.374 RESID 64 (K): CB 32.004 32.004 32.285 -0.281 RESID 64 (K): H 7.174 7.174 7.126 0.048 RESID 65 (L): N 118.539 118.539 119.108 -0.569 RESID 65 (L): HA 4.064 4.064 3.876 0.188 RESID 65 (L): C 178.980 178.980 179.363 -0.383 RESID 65 (L): CA 56.607 56.607 57.205 -0.598 RESID 65 (L): CB 40.977 40.977 41.415 -0.438 RESID 65 (L): H 7.744 7.744 7.818 -0.074 RESID 66 (H): N 115.422 115.422 117.366 -1.944 RESID 66 (H): HA 4.733 4.733 4.317 0.416 RESID 66 (H): C 175.671 175.671 176.903 -1.232 RESID 66 (H): CA 56.128 56.128 58.408 -2.280 RESID 66 (H): CB 28.573 28.573 29.469 -0.896 RESID 66 (H): H 7.357 7.357 7.630 -0.273 RESID 67 (S): N 115.047 115.047 111.771 3.276 RESID 67 (S): HA 4.459 4.459 4.548 -0.089 RESID 67 (S): C 175.003 175.003 174.851 0.152 RESID 67 (S): CA 59.246 59.246 58.444 0.802 RESID 67 (S): CB 63.693 63.693 63.917 -0.224 RESID 67 (S): H 7.859 7.859 7.611 0.248 RESID 68 (G): N 110.437 110.437 109.798 0.639 RESID 68 (G): C 173.812 173.812 174.031 -0.219 RESID 68 (G): CA 45.307 45.307 45.597 -0.290 RESID 68 (G): H 8.281 8.281 7.482 0.799 RESID 69 (E): N 120.321 120.321 117.644 2.677 RESID 69 (E): HA 4.280 4.280 3.997 0.283 RESID 69 (E): C 176.124 176.124 174.521 1.603 RESID 69 (E): CA 56.393 56.393 57.223 -0.830 RESID 69 (E): CB 30.396 30.396 30.326 0.070 RESID 69 (E): H 8.069 8.069 7.859 0.210 RESID 70 (K): N 123.278 123.278 122.384 0.894 RESID 70 (K): HA 4.594 4.594 4.773 -0.179 RESID 70 (K): CA 54.065 54.065 54.117 -0.052 RESID 70 (K): CB 32.557 32.557 34.471 -1.914 RESID 70 (K): H 8.349 8.349 8.158 0.191 RESID 71 (P): HA 4.391 4.391 4.585 -0.194 RESID 71 (P): C 176.178 176.178 175.484 0.694 RESID 71 (P): CA 63.143 63.143 62.840 0.303 RESID 71 (P): CB 31.837 31.837 29.624 2.213 RESID 72 (F): N 120.324 120.324 123.590 -3.266 RESID 72 (F): HA 4.606 4.606 4.514 0.092 RESID 72 (F): C 174.546 174.546 174.588 -0.042 RESID 72 (F): CA 57.543 57.543 57.592 -0.049 RESID 72 (F): CB 39.501 39.501 39.482 0.019 RESID 72 (F): H 8.177 8.177 8.087 0.090 N HA C CA CB H RESID 13 (N): 3.676 -0.190 0.856 2.008 1.963 -0.536 RESID 14 (G): 5.554 ----- 0.781 0.059 ----- -0.059 RESID 15 (K): -5.115 -0.247 0.222 1.002 -0.773 0.099 RESID 16 (L): -3.858 0.021 -2.858 0.962 -0.438 -0.205 RESID 17 (K): -6.021 0.555 -0.365 -1.461 4.023 -0.726 RESID 18 (C): 2.862 -0.477 2.140 3.277 1.858 0.822 RESID 19 (D): 4.008 -0.296 -0.006 1.582 -2.485 0.569 RESID 20 (V): -0.732 -0.521 1.229 3.625 -0.138 0.651 RESID 21 (C): -12.654 0.424 1.457 0.394 6.461 -0.709 RESID 22 (G): -0.329 ----- -0.357 0.477 ----- -0.798 RESID 23 (M): 0.757 -0.552 -0.524 2.196 -0.795 0.428 RESID 24 (V): 6.694 0.468 1.026 0.080 0.412 0.281 RESID 25 (C): 2.031 0.268 -1.018 -1.177 3.611 0.483 RESID 26 (I): -4.407 -0.547 0.588 0.549 -2.664 -0.410 RESID 27 (G): -4.383 ----- ----- -0.096 ----- -1.393 RESID 28 (P): ----- -0.526 2.097 3.501 -1.613 ----- RESID 29 (N): 1.467 -0.171 0.508 3.655 -0.095 0.219 RESID 30 (V): 3.253 0.125 1.894 0.887 0.591 -0.252 RESID 31 (L): -0.194 0.242 -1.070 0.513 -0.471 0.002 RESID 32 (M): -0.069 0.006 0.426 -0.277 -0.100 0.654 RESID 33 (V): 0.387 -0.057 0.957 0.291 1.314 0.054 RESID 34 (H): 1.892 -0.065 0.473 0.603 -1.622 0.885 RESID 35 (K): -0.005 -0.406 -0.356 0.908 -0.931 0.623 RESID 36 (R): -1.419 0.004 -1.504 -0.594 0.112 -0.606 RESID 37 (S): -0.380 -0.133 -0.546 -0.032 -1.109 -0.295 RESID 38 (H): -0.478 0.297 0.136 -0.291 -1.963 -0.405 RESID 39 (T): -4.994 0.176 -0.096 -0.901 1.450 0.266 RESID 40 (G): -2.573 ----- -0.528 -0.239 ----- 0.684 RESID 41 (E): -0.651 -0.021 -0.290 0.559 1.910 0.088 RESID 42 (R): -4.301 0.399 ----- -0.446 1.246 0.094 RESID 43 (P): ----- -0.344 0.336 1.116 0.980 ----- RESID 44 (F): -8.602 0.005 0.114 1.813 2.026 -0.480 RESID 45 (H): 2.291 0.097 -2.257 -0.362 -0.382 1.091 RESID 46 (C): -1.407 -0.125 0.770 1.124 3.229 0.614 RESID 47 (N): 1.913 0.318 -1.450 -2.029 -0.421 0.312 RESID 48 (Q): 3.288 -0.058 -0.650 0.384 1.269 0.500 RESID 49 (C): -1.800 0.520 -0.643 -0.643 4.367 0.248 RESID 50 (G): 3.074 ----- -0.078 0.534 ----- 0.058 RESID 51 (A): 3.032 -0.159 -0.463 3.058 0.674 1.043 RESID 52 (S): -6.076 1.655 0.030 -0.705 2.841 -0.348 RESID 53 (F): -8.395 0.141 -0.380 0.346 1.805 0.741 RESID 54 (T): -1.776 0.114 -0.146 1.557 -0.185 0.539 RESID 55 (Q): -3.664 0.022 -0.268 -0.675 2.065 -0.736 RESID 56 (K): 2.073 -0.670 0.561 0.195 0.183 -0.257 RESID 57 (G): -2.184 ----- 0.385 0.206 ----- 0.034 RESID 58 (N): -2.533 0.082 0.540 -0.158 -0.773 -0.445 RESID 59 (L): 0.829 -0.132 0.010 0.095 -1.745 -0.271 RESID 60 (L): 0.243 0.383 0.622 0.543 -0.417 -0.077 RESID 61 (R): -1.551 0.158 -0.159 -0.100 0.458 -0.093 RESID 62 (H): 0.069 0.024 -0.547 -0.071 -1.250 -0.046 RESID 63 (I): 1.614 -0.338 1.171 1.509 0.048 0.474 RESID 64 (K): -1.253 0.004 -0.222 -0.374 -0.281 0.048 RESID 65 (L): -0.569 0.188 -0.383 -0.598 -0.438 -0.074 RESID 66 (H): -1.944 0.416 -1.232 -2.280 -0.896 -0.273 RESID 67 (S): 3.276 -0.089 0.152 0.802 -0.224 0.248 RESID 68 (G): 0.639 ----- -0.219 -0.290 ----- 0.799 RESID 69 (E): 2.677 0.283 1.603 -0.830 0.070 0.210 RESID 70 (K): 0.894 -0.179 ----- -0.052 -1.914 0.191 RESID 71 (P): ----- -0.194 0.694 0.303 2.213 ----- RESID 72 (F): -3.266 0.092 -0.042 -0.049 0.019 0.090 DATA CS_STAT_INFO N RMS: 3.657 ppm Count: 57 Average Difference: 0.686 +/- 3.624 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 61 Average Difference: -0.034 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 58 Average Difference: -0.041 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 61 Average Difference: -0.437 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 54 Average Difference: -0.419 +/- 1.805 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 57 Average Difference: -0.082 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.461 -0.201 RESID 12 (P): C 175.377 175.377 176.041 -0.664 RESID 12 (P): CA 63.385 63.385 62.776 0.609 RESID 12 (P): CB 32.069 32.069 31.398 0.671 RESID 13 (N): N 123.885 123.885 122.744 1.141 RESID 13 (N): HA 4.464 4.464 4.708 -0.244 RESID 13 (N): C 176.178 176.178 176.032 0.146 RESID 13 (N): CA 54.834 54.834 53.477 1.357 RESID 13 (N): CB 41.005 41.005 39.534 1.471 RESID 13 (N): H 8.001 8.001 8.401 -0.400 RESID 14 (G): N 113.831 113.831 110.929 2.902 RESID 14 (G): C 174.152 174.152 173.006 1.146 RESID 14 (G): CA 45.365 45.365 44.971 0.394 RESID 14 (G): H 8.367 8.367 8.676 -0.309 RESID 15 (K): N 119.903 119.903 118.440 1.463 RESID 15 (K): HA 4.297 4.297 4.381 -0.084 RESID 15 (K): C 176.217 176.217 175.253 0.964 RESID 15 (K): CA 56.921 56.921 55.581 1.340 RESID 15 (K): CB 32.804 32.804 33.126 -0.322 RESID 15 (K): H 8.200 8.200 7.806 0.394 RESID 16 (L): N 122.670 122.670 121.042 1.628 RESID 16 (L): HA 4.454 4.454 4.809 -0.355 RESID 16 (L): C 173.805 173.805 176.548 -2.743 RESID 16 (L): CA 55.080 55.080 53.805 1.275 RESID 16 (L): CB 41.852 41.852 43.155 -1.303 RESID 16 (L): H 8.394 8.394 8.313 0.081 RESID 17 (K): N 120.445 120.445 120.881 -0.436 RESID 17 (K): HA 4.877 4.877 4.648 0.229 RESID 17 (K): C 175.777 175.777 175.934 -0.157 RESID 17 (K): CA 54.489 54.489 55.715 -1.226 RESID 17 (K): CB 35.154 35.154 33.240 1.914 RESID 17 (K): H 8.026 8.026 8.474 -0.448 RESID 18 (C): N 127.176 127.176 121.128 6.048 RESID 18 (C): HA 4.227 4.227 4.728 -0.501 RESID 18 (C): C 176.551 176.551 174.246 2.305 RESID 18 (C): CA 60.677 60.677 57.195 3.482 RESID 18 (C): CB 29.821 29.821 27.872 1.949 RESID 18 (C): H 9.071 9.071 8.562 0.509 RESID 19 (D): N 130.419 130.419 125.154 5.265 RESID 19 (D): HA 4.364 4.364 4.733 -0.369 RESID 19 (D): C 175.433 175.433 175.401 0.032 RESID 19 (D): CA 55.671 55.671 55.270 0.401 RESID 19 (D): CB 39.613 39.613 41.467 -1.854 RESID 19 (D): H 9.137 9.137 8.551 0.586 RESID 20 (V): N 123.067 123.067 124.998 -1.931 RESID 20 (V): HA 3.822 3.822 4.252 -0.430 RESID 20 (V): C 177.009 177.009 174.657 2.352 RESID 20 (V): CA 65.362 65.362 61.516 3.846 RESID 20 (V): CB 32.970 32.970 33.054 -0.084 RESID 20 (V): H 9.022 9.022 8.439 0.583 RESID 21 (C): N 115.484 115.484 125.523 -10.039 RESID 21 (C): HA 5.115 5.115 4.854 0.261 RESID 21 (C): C 176.178 176.178 175.634 0.544 RESID 21 (C): CA 58.067 58.067 57.873 0.194 RESID 21 (C): CB 33.096 33.096 29.128 3.968 RESID 21 (C): H 8.092 8.092 8.611 -0.519 RESID 22 (G): N 113.222 113.222 112.077 1.145 RESID 22 (G): C 173.028 173.028 175.363 -2.335 RESID 22 (G): CA 45.741 45.741 45.699 0.042 RESID 22 (G): H 7.931 7.931 8.985 -1.054 RESID 23 (M): N 122.930 122.930 119.662 3.268 RESID 23 (M): HA 4.075 4.075 4.495 -0.420 RESID 23 (M): C 174.950 174.950 176.540 -1.590 RESID 23 (M): CA 57.226 57.226 56.658 0.568 RESID 23 (M): CB 33.750 33.750 31.628 2.122 RESID 23 (M): H 8.276 8.276 8.155 0.121 RESID 24 (V): N 126.800 126.800 117.371 9.429 RESID 24 (V): HA 4.330 4.330 3.920 0.410 RESID 24 (V): C 176.124 176.124 176.127 -0.003 RESID 24 (V): CA 62.581 62.581 64.352 -1.771 RESID 24 (V): CB 31.843 31.843 31.309 0.534 RESID 24 (V): H 8.466 8.466 7.757 0.709 RESID 25 (C): N 125.377 125.377 120.942 4.435 RESID 25 (C): HA 4.729 4.729 4.667 0.062 RESID 25 (C): C 173.829 173.829 173.868 -0.039 RESID 25 (C): CA 57.510 57.510 58.866 -1.356 RESID 25 (C): CB 31.649 31.649 28.453 3.196 RESID 25 (C): H 8.720 8.720 7.562 1.158 RESID 26 (I): N 119.435 119.435 121.584 -2.149 RESID 26 (I): HA 4.170 4.170 4.650 -0.480 RESID 26 (I): C 175.334 175.334 175.461 -0.127 RESID 26 (I): CA 61.946 61.946 60.327 1.619 RESID 26 (I): CB 37.870 37.870 39.695 -1.825 RESID 26 (I): H 8.407 8.407 8.440 -0.033 RESID 27 (G): N 109.455 109.455 110.099 -0.644 RESID 27 (G): CA 44.598 44.598 44.557 0.041 RESID 27 (G): H 7.444 7.444 8.407 -0.963 RESID 28 (P): HA 4.180 4.180 4.539 -0.359 RESID 28 (P): C 178.526 178.526 177.448 1.078 RESID 28 (P): CA 65.014 65.014 61.921 3.093 RESID 28 (P): CB 31.748 31.748 32.882 -1.134 RESID 29 (N): N 118.871 118.871 121.557 -2.686 RESID 29 (N): HA 4.574 4.574 4.492 0.082 RESID 29 (N): C 176.925 176.925 176.910 0.015 RESID 29 (N): CA 56.454 56.454 54.490 1.964 RESID 29 (N): CB 37.481 37.481 38.676 -1.196 RESID 29 (N): H 8.722 8.722 8.744 -0.022 RESID 30 (V): N 120.904 120.904 120.642 0.262 RESID 30 (V): HA 3.717 3.717 3.690 0.027 RESID 30 (V): C 178.526 178.526 176.754 1.772 RESID 30 (V): CA 65.881 65.881 64.770 1.111 RESID 30 (V): CB 31.840 31.840 31.657 0.183 RESID 30 (V): H 7.475 7.475 8.057 -0.582 RESID 31 (L): N 120.665 120.665 118.824 1.841 RESID 31 (L): HA 4.467 4.467 3.812 0.655 RESID 31 (L): C 177.379 177.379 179.043 -1.664 RESID 31 (L): CA 58.102 58.102 57.723 0.379 RESID 31 (L): CB 41.367 41.367 41.223 0.144 RESID 31 (L): H 7.853 7.853 7.274 0.579 RESID 32 (M): N 117.671 117.671 118.642 -0.971 RESID 32 (M): HA 4.099 4.099 4.206 -0.107 RESID 32 (M): C 178.927 178.927 178.130 0.797 RESID 32 (M): CA 59.015 59.015 57.813 1.202 RESID 32 (M): CB 32.105 32.105 31.825 0.280 RESID 32 (M): H 7.974 7.974 7.620 0.354 RESID 33 (V): N 119.384 119.384 119.330 0.054 RESID 33 (V): HA 3.542 3.542 3.573 -0.031 RESID 33 (V): C 179.275 179.275 177.866 1.409 RESID 33 (V): CA 66.653 66.653 67.379 -0.727 RESID 33 (V): CB 31.815 31.815 30.959 0.856 RESID 33 (V): H 7.747 7.747 7.862 -0.115 RESID 34 (H): N 120.938 120.938 119.361 1.577 RESID 34 (H): HA 4.220 4.220 4.203 0.017 RESID 34 (H): C 178.486 178.486 177.988 0.498 RESID 34 (H): CA 59.798 59.798 59.850 -0.052 RESID 34 (H): CB 28.036 28.036 29.771 -1.735 RESID 34 (H): H 8.664 8.664 8.090 0.574 RESID 35 (K): N 119.725 119.725 117.954 1.771 RESID 35 (K): HA 3.716 3.716 4.404 -0.688 RESID 35 (K): C 178.526 178.526 178.312 0.214 RESID 35 (K): CA 60.666 60.666 57.662 3.004 RESID 35 (K): CB 31.428 31.428 32.236 -0.808 RESID 35 (K): H 9.034 9.034 7.879 1.155 RESID 36 (R): N 118.491 118.491 118.905 -0.414 RESID 36 (R): HA 4.149 4.149 4.210 -0.061 RESID 36 (R): C 177.752 177.752 177.678 0.074 RESID 36 (R): CA 58.107 58.107 58.344 -0.237 RESID 36 (R): CB 29.714 29.714 30.084 -0.370 RESID 36 (R): H 7.458 7.458 7.965 -0.507 RESID 37 (S): N 113.811 113.811 113.590 0.221 RESID 37 (S): HA 4.202 4.202 4.444 -0.242 RESID 37 (S): C 174.576 174.576 174.514 0.062 RESID 37 (S): CA 60.412 60.412 61.073 -0.661 RESID 37 (S): CB 62.129 62.129 63.824 -1.695 RESID 37 (S): H 7.771 7.771 7.832 -0.061 RESID 38 (H): N 118.829 118.829 123.053 -4.224 RESID 38 (H): HA 4.994 4.994 4.517 0.477 RESID 38 (H): C 174.977 174.977 174.436 0.541 RESID 38 (H): CA 54.798 54.798 56.731 -1.933 RESID 38 (H): CB 28.317 28.317 28.960 -0.643 RESID 38 (H): H 7.265 7.265 7.762 -0.497 RESID 39 (T): N 113.289 113.289 119.360 -6.071 RESID 39 (T): HA 4.353 4.353 4.300 0.053 RESID 39 (T): C 174.977 174.977 174.570 0.407 RESID 39 (T): CA 62.252 62.252 61.557 0.695 RESID 39 (T): CB 69.773 69.773 70.706 -0.933 RESID 39 (T): H 7.814 7.814 7.748 0.066 RESID 40 (G): N 110.879 110.879 111.357 -0.478 RESID 40 (G): C 173.802 173.802 173.718 0.084 RESID 40 (G): CA 45.173 45.173 44.876 0.297 RESID 40 (G): H 8.425 8.425 8.359 0.066 RESID 41 (E): N 120.081 120.081 120.502 -0.421 RESID 41 (E): HA 4.222 4.222 4.245 -0.023 RESID 41 (E): C 176.151 176.151 176.141 0.010 RESID 41 (E): CA 56.710 56.710 56.237 0.472 RESID 41 (E): CB 30.550 30.550 29.467 1.083 RESID 41 (E): H 8.127 8.127 8.436 -0.309 RESID 42 (R): N 121.379 121.379 125.486 -4.107 RESID 42 (R): HA 4.530 4.530 4.329 0.201 RESID 42 (R): CA 53.378 53.378 53.300 0.078 RESID 42 (R): CB 30.025 30.025 29.720 0.305 RESID 42 (R): H 8.370 8.370 8.057 0.313 RESID 43 (P): HA 4.260 4.260 4.091 0.169 RESID 43 (P): C 176.151 176.151 175.464 0.687 RESID 43 (P): CA 63.652 63.652 62.848 0.804 RESID 43 (P): CB 32.069 32.069 31.238 0.831 RESID 44 (F): N 116.589 116.589 124.397 -7.808 RESID 44 (F): HA 4.845 4.845 4.375 0.470 RESID 44 (F): C 174.603 174.603 175.221 -0.618 RESID 44 (F): CA 57.080 57.080 58.525 -1.445 RESID 44 (F): CB 39.654 39.654 39.751 -0.097 RESID 44 (F): H 7.659 7.659 8.170 -0.511 RESID 45 (H): N 121.791 121.791 122.133 -0.342 RESID 45 (H): HA 5.291 5.291 5.029 0.262 RESID 45 (H): C 172.655 172.655 175.294 -2.639 RESID 45 (H): CA 54.560 54.560 55.510 -0.950 RESID 45 (H): CB 31.774 31.774 32.741 -0.967 RESID 45 (H): H 9.070 9.070 8.220 0.850 RESID 46 (C): N 125.392 125.392 123.499 1.893 RESID 46 (C): HA 4.542 4.542 4.400 0.142 RESID 46 (C): C 176.525 176.525 174.224 2.301 RESID 46 (C): CA 59.233 59.233 60.784 -1.551 RESID 46 (C): CB 29.948 29.948 27.916 2.031 RESID 46 (C): H 9.189 9.189 8.906 0.283 RESID 47 (N): N 128.827 128.827 115.056 13.771 RESID 47 (N): HA 4.697 4.697 4.777 -0.080 RESID 47 (N): C 175.433 175.433 175.022 0.411 RESID 47 (N): CA 54.982 54.982 52.865 2.117 RESID 47 (N): CB 38.237 38.237 38.863 -0.626 RESID 47 (N): H 9.302 9.302 7.940 1.362 RESID 48 (Q): N 120.952 120.952 120.154 0.798 RESID 48 (Q): HA 4.307 4.307 4.255 0.052 RESID 48 (Q): C 176.151 176.151 176.503 -0.352 RESID 48 (Q): CA 57.832 57.832 57.878 -0.046 RESID 48 (Q): CB 29.163 29.163 28.559 0.604 RESID 48 (Q): H 9.139 9.139 8.949 0.190 RESID 49 (C): N 116.176 116.176 113.520 2.656 RESID 49 (C): HA 5.149 5.149 4.511 0.638 RESID 49 (C): C 175.430 175.430 175.744 -0.314 RESID 49 (C): CA 58.349 58.349 57.974 0.375 RESID 49 (C): CB 32.264 32.264 26.273 5.991 RESID 49 (C): H 8.117 8.117 7.976 0.141 RESID 50 (G): N 111.724 111.724 110.554 1.170 RESID 50 (G): C 173.758 173.758 173.385 0.373 RESID 50 (G): CA 45.891 45.891 45.070 0.821 RESID 50 (G): H 8.142 8.142 7.809 0.333 RESID 51 (A): N 126.041 126.041 124.890 1.151 RESID 51 (A): HA 4.087 4.087 4.597 -0.510 RESID 51 (A): C 175.350 175.350 174.895 0.455 RESID 51 (A): CA 53.505 53.505 50.973 2.532 RESID 51 (A): CB 19.611 19.611 21.426 -1.815 RESID 51 (A): H 8.420 8.420 8.386 0.034 RESID 52 (S): N 113.511 113.511 115.133 -1.622 RESID 52 (S): HA 5.255 5.255 5.010 0.245 RESID 52 (S): C 173.002 173.002 172.975 0.027 RESID 52 (S): CA 56.680 56.680 57.334 -0.654 RESID 52 (S): CB 65.958 65.958 65.216 0.742 RESID 52 (S): H 7.829 7.829 7.828 0.001 RESID 53 (F): N 117.376 117.376 123.675 -6.299 RESID 53 (F): HA 4.878 4.878 4.792 0.086 RESID 53 (F): C 174.977 174.977 175.697 -0.720 RESID 53 (F): CA 57.556 57.556 57.511 0.045 RESID 53 (F): CB 43.874 43.874 42.068 1.806 RESID 53 (F): H 8.802 8.802 8.767 0.035 RESID 54 (T): N 114.290 114.290 116.078 -1.788 RESID 54 (T): HA 4.553 4.553 4.232 0.321 RESID 54 (T): C 174.229 174.229 173.783 0.446 RESID 54 (T): CA 63.789 63.789 62.941 0.848 RESID 54 (T): CB 69.491 69.491 69.120 0.371 RESID 54 (T): H 9.129 9.129 8.628 0.501 RESID 55 (Q): N 117.684 117.684 118.933 -1.249 RESID 55 (Q): HA 4.784 4.784 4.779 0.005 RESID 55 (Q): C 176.124 176.124 176.225 -0.101 RESID 55 (Q): CA 54.065 54.065 54.712 -0.648 RESID 55 (Q): CB 31.444 31.444 31.054 0.390 RESID 55 (Q): H 7.563 7.563 7.958 -0.395 RESID 56 (K): N 127.497 127.497 124.878 2.619 RESID 56 (K): HA 2.791 2.791 3.325 -0.534 RESID 56 (K): C 178.179 178.179 177.764 0.415 RESID 56 (K): CA 59.297 59.297 59.051 0.246 RESID 56 (K): CB 31.734 31.734 31.563 0.171 RESID 56 (K): H 8.680 8.680 8.793 -0.113 RESID 57 (G): N 105.111 105.111 107.845 -2.734 RESID 57 (G): C 176.204 176.204 175.981 0.223 RESID 57 (G): CA 47.070 47.070 47.083 -0.013 RESID 57 (G): H 8.900 8.900 8.822 0.078 RESID 58 (N): N 117.732 117.732 119.764 -2.032 RESID 58 (N): HA 4.448 4.448 4.339 0.109 RESID 58 (N): C 177.325 177.325 176.730 0.595 RESID 58 (N): CA 54.912 54.912 55.692 -0.780 RESID 58 (N): CB 37.462 37.462 37.980 -0.518 RESID 58 (N): H 6.958 6.958 7.498 -0.540 RESID 59 (L): N 123.027 123.027 121.415 1.612 RESID 59 (L): HA 3.126 3.126 3.524 -0.398 RESID 59 (L): C 177.352 177.352 177.499 -0.147 RESID 59 (L): CA 57.659 57.659 57.722 -0.063 RESID 59 (L): CB 39.910 39.910 41.794 -1.884 RESID 59 (L): H 6.885 6.885 7.123 -0.238 RESID 60 (L): N 117.860 117.860 117.764 0.096 RESID 60 (L): HA 3.896 3.896 3.790 0.106 RESID 60 (L): C 179.669 179.669 179.267 0.402 RESID 60 (L): CA 58.138 58.138 57.973 0.165 RESID 60 (L): CB 40.632 40.632 41.257 -0.625 RESID 60 (L): H 8.078 8.078 8.168 -0.090 RESID 61 (R): N 117.382 117.382 118.570 -1.188 RESID 61 (R): HA 3.928 3.928 3.924 0.004 RESID 61 (R): C 177.752 177.752 178.275 -0.523 RESID 61 (R): CA 59.258 59.258 59.476 -0.218 RESID 61 (R): CB 30.346 30.346 30.123 0.223 RESID 61 (R): H 7.414 7.414 7.451 -0.037 RESID 62 (H): N 119.118 119.118 118.139 0.979 RESID 62 (H): HA 4.111 4.111 4.407 -0.296 RESID 62 (H): C 176.978 176.978 178.014 -1.036 RESID 62 (H): CA 59.566 59.566 59.336 0.230 RESID 62 (H): CB 28.558 28.558 29.809 -1.251 RESID 62 (H): H 7.360 7.360 7.509 -0.149 RESID 63 (I): N 116.662 116.662 116.680 -0.018 RESID 63 (I): HA 3.669 3.669 3.770 -0.101 RESID 63 (I): C 178.526 178.526 177.807 0.719 RESID 63 (I): CA 65.875 65.875 64.248 1.627 RESID 63 (I): CB 38.085 38.085 37.662 0.423 RESID 63 (I): H 8.500 8.500 8.376 0.124 RESID 64 (K): N 119.456 119.456 121.025 -1.569 RESID 64 (K): HA 4.068 4.068 4.093 -0.025 RESID 64 (K): C 178.553 178.553 178.674 -0.121 RESID 64 (K): CA 58.667 58.667 59.321 -0.654 RESID 64 (K): CB 32.004 32.004 32.325 -0.321 RESID 64 (K): H 7.174 7.174 7.532 -0.358 RESID 65 (L): N 118.539 118.539 116.041 2.498 RESID 65 (L): HA 4.064 4.064 4.262 -0.198 RESID 65 (L): C 178.980 178.980 178.351 0.629 RESID 65 (L): CA 56.607 56.607 56.282 0.325 RESID 65 (L): CB 40.977 40.977 41.540 -0.563 RESID 65 (L): H 7.744 7.744 7.520 0.224 RESID 66 (H): N 115.422 115.422 117.235 -1.813 RESID 66 (H): HA 4.733 4.733 4.357 0.376 RESID 66 (H): C 175.671 175.671 176.430 -0.759 RESID 66 (H): CA 56.128 56.128 58.280 -2.152 RESID 66 (H): CB 28.573 28.573 30.197 -1.624 RESID 66 (H): H 7.357 7.357 7.649 -0.292 RESID 67 (S): N 115.047 115.047 112.342 2.705 RESID 67 (S): HA 4.459 4.459 4.707 -0.248 RESID 67 (S): C 175.003 175.003 174.649 0.354 RESID 67 (S): CA 59.246 59.246 58.264 0.982 RESID 67 (S): CB 63.693 63.693 64.625 -0.932 RESID 67 (S): H 7.859 7.859 7.904 -0.045 RESID 68 (G): N 110.437 110.437 111.476 -1.039 RESID 68 (G): C 173.812 173.812 175.004 -1.192 RESID 68 (G): CA 45.307 45.307 46.875 -1.568 RESID 68 (G): H 8.281 8.281 7.535 0.746 RESID 69 (E): N 120.321 120.321 123.848 -3.527 RESID 69 (E): HA 4.280 4.280 4.677 -0.397 RESID 69 (E): C 176.124 176.124 175.817 0.307 RESID 69 (E): CA 56.393 56.393 54.319 2.074 RESID 69 (E): CB 30.396 30.396 30.116 0.280 RESID 69 (E): H 8.069 8.069 8.096 -0.027 RESID 70 (K): N 123.278 123.278 118.692 4.586 RESID 70 (K): HA 4.594 4.594 4.026 0.568 RESID 70 (K): CA 54.065 54.065 56.806 -2.741 RESID 70 (K): CB 32.557 32.557 31.261 1.296 RESID 70 (K): H 8.349 8.349 7.371 0.978 RESID 71 (P): HA 4.391 4.391 4.343 0.048 RESID 71 (P): C 176.178 176.178 177.310 -1.132 RESID 71 (P): CA 63.143 63.143 63.853 -0.710 RESID 71 (P): CB 31.837 31.837 31.562 0.275 RESID 72 (F): N 120.324 120.324 123.240 -2.916 RESID 72 (F): HA 4.606 4.606 4.374 0.232 RESID 72 (F): C 174.546 174.546 176.233 -1.687 RESID 72 (F): CA 57.543 57.543 59.250 -1.707 RESID 72 (F): CB 39.501 39.501 39.015 0.486 RESID 72 (F): H 8.177 8.177 8.731 -0.554 N HA C CA CB H RESID 13 (N): 1.141 -0.244 0.146 1.357 1.471 -0.400 RESID 14 (G): 2.902 ----- 1.146 0.394 ----- -0.309 RESID 15 (K): 1.463 -0.084 0.964 1.340 -0.322 0.394 RESID 16 (L): 1.628 -0.355 -2.743 1.275 -1.303 0.081 RESID 17 (K): -0.436 0.229 -0.157 -1.226 1.914 -0.448 RESID 18 (C): 6.048 -0.501 2.305 3.482 1.949 0.509 RESID 19 (D): 5.265 -0.369 0.032 0.401 -1.854 0.586 RESID 20 (V): -1.931 -0.430 2.352 3.846 -0.084 0.583 RESID 21 (C): -10.039 0.261 0.544 0.194 3.968 -0.519 RESID 22 (G): 1.145 ----- -2.335 0.042 ----- -1.054 RESID 23 (M): 3.268 -0.420 -1.590 0.568 2.122 0.121 RESID 24 (V): 9.429 0.410 -0.003 -1.771 0.534 0.709 RESID 25 (C): 4.435 0.062 -0.039 -1.356 3.196 1.158 RESID 26 (I): -2.149 -0.480 -0.127 1.619 -1.825 -0.033 RESID 27 (G): -0.644 ----- ----- 0.041 ----- -0.963 RESID 28 (P): ----- -0.359 1.078 3.093 -1.134 ----- RESID 29 (N): -2.686 0.082 0.015 1.964 -1.196 -0.022 RESID 30 (V): 0.262 0.027 1.772 1.111 0.183 -0.582 RESID 31 (L): 1.841 0.655 -1.664 0.379 0.144 0.579 RESID 32 (M): -0.971 -0.107 0.797 1.202 0.280 0.354 RESID 33 (V): 0.054 -0.031 1.409 -0.727 0.856 -0.115 RESID 34 (H): 1.577 0.017 0.498 -0.052 -1.735 0.574 RESID 35 (K): 1.771 -0.688 0.214 3.004 -0.808 1.155 RESID 36 (R): -0.414 -0.061 0.074 -0.237 -0.370 -0.507 RESID 37 (S): 0.221 -0.242 0.062 -0.661 -1.695 -0.061 RESID 38 (H): -4.224 0.477 0.541 -1.933 -0.643 -0.497 RESID 39 (T): -6.071 0.053 0.407 0.695 -0.933 0.066 RESID 40 (G): -0.478 ----- 0.084 0.297 ----- 0.066 RESID 41 (E): -0.421 -0.023 0.010 0.472 1.083 -0.309 RESID 42 (R): -4.107 0.201 ----- 0.078 0.305 0.313 RESID 43 (P): ----- 0.169 0.687 0.804 0.831 ----- RESID 44 (F): -7.808 0.470 -0.618 -1.445 -0.097 -0.511 RESID 45 (H): -0.342 0.262 -2.639 -0.950 -0.967 0.850 RESID 46 (C): 1.893 0.142 2.301 -1.551 2.031 0.283 RESID 47 (N): 13.771 -0.080 0.411 2.117 -0.626 1.362 RESID 48 (Q): 0.798 0.052 -0.352 -0.046 0.604 0.190 RESID 49 (C): 2.656 0.638 -0.314 0.375 5.991 0.141 RESID 50 (G): 1.170 ----- 0.373 0.821 ----- 0.333 RESID 51 (A): 1.151 -0.510 0.455 2.532 -1.815 0.034 RESID 52 (S): -1.622 0.245 0.027 -0.654 0.742 0.001 RESID 53 (F): -6.299 0.086 -0.720 0.045 1.806 0.035 RESID 54 (T): -1.788 0.321 0.446 0.848 0.371 0.501 RESID 55 (Q): -1.249 0.005 -0.101 -0.648 0.390 -0.395 RESID 56 (K): 2.619 -0.534 0.415 0.246 0.171 -0.113 RESID 57 (G): -2.734 ----- 0.223 -0.013 ----- 0.078 RESID 58 (N): -2.032 0.109 0.595 -0.780 -0.518 -0.540 RESID 59 (L): 1.612 -0.398 -0.147 -0.063 -1.884 -0.238 RESID 60 (L): 0.096 0.106 0.402 0.165 -0.625 -0.090 RESID 61 (R): -1.188 0.004 -0.523 -0.218 0.223 -0.037 RESID 62 (H): 0.979 -0.296 -1.036 0.230 -1.251 -0.149 RESID 63 (I): -0.018 -0.101 0.719 1.627 0.423 0.124 RESID 64 (K): -1.569 -0.025 -0.121 -0.654 -0.321 -0.358 RESID 65 (L): 2.498 -0.198 0.629 0.325 -0.563 0.224 RESID 66 (H): -1.813 0.376 -0.759 -2.152 -1.624 -0.292 RESID 67 (S): 2.705 -0.248 0.354 0.982 -0.932 -0.045 RESID 68 (G): -1.039 ----- -1.192 -1.568 ----- 0.746 RESID 69 (E): -3.527 -0.397 0.307 2.074 0.280 -0.027 RESID 70 (K): 4.586 0.568 ----- -2.741 1.296 0.978 RESID 71 (P): ----- 0.048 -1.132 -0.710 0.275 ----- RESID 72 (F): -2.916 0.232 -1.687 -1.707 0.486 -0.554 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 57 Average Difference: -0.149 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 61 Average Difference: -0.012 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 58 Average Difference: -0.037 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 61 Average Difference: -0.275 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 54 Average Difference: -0.175 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 57 Average Difference: -0.069 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.450 -0.190 RESID 12 (P): C 175.377 175.377 176.169 -0.792 RESID 12 (P): CA 63.385 63.385 63.081 0.304 RESID 12 (P): CB 32.069 32.069 31.608 0.461 RESID 13 (N): N 123.885 123.885 123.639 0.246 RESID 13 (N): HA 4.464 4.464 4.841 -0.377 RESID 13 (N): C 176.178 176.178 174.843 1.335 RESID 13 (N): CA 54.834 54.834 52.072 2.762 RESID 13 (N): CB 41.005 41.005 40.406 0.599 RESID 13 (N): H 8.001 8.001 8.415 -0.414 RESID 14 (G): N 113.831 113.831 109.108 4.723 RESID 14 (G): C 174.152 174.152 173.801 0.351 RESID 14 (G): CA 45.365 45.365 44.885 0.480 RESID 14 (G): H 8.367 8.367 8.301 0.066 RESID 15 (K): N 119.903 119.903 120.854 -0.951 RESID 15 (K): HA 4.297 4.297 4.731 -0.434 RESID 15 (K): C 176.217 176.217 175.559 0.658 RESID 15 (K): CA 56.921 56.921 55.871 1.050 RESID 15 (K): CB 32.804 32.804 33.443 -0.639 RESID 15 (K): H 8.200 8.200 8.222 -0.022 RESID 16 (L): N 122.670 122.670 122.163 0.507 RESID 16 (L): HA 4.454 4.454 4.498 -0.044 RESID 16 (L): C 173.805 173.805 174.894 -1.089 RESID 16 (L): CA 55.080 55.080 54.983 0.097 RESID 16 (L): CB 41.852 41.852 43.659 -1.807 RESID 16 (L): H 8.394 8.394 8.288 0.106 RESID 17 (K): N 120.445 120.445 125.645 -5.200 RESID 17 (K): HA 4.877 4.877 4.764 0.113 RESID 17 (K): C 175.777 175.777 174.275 1.502 RESID 17 (K): CA 54.489 54.489 55.968 -1.479 RESID 17 (K): CB 35.154 35.154 33.509 1.645 RESID 17 (K): H 8.026 8.026 8.822 -0.795 RESID 18 (C): N 127.176 127.176 121.907 5.269 RESID 18 (C): HA 4.227 4.227 4.659 -0.432 RESID 18 (C): C 176.551 176.551 173.208 3.343 RESID 18 (C): CA 60.677 60.677 58.082 2.595 RESID 18 (C): CB 29.821 29.821 28.175 1.646 RESID 18 (C): H 9.071 9.071 8.435 0.636 RESID 19 (D): N 130.419 130.419 124.464 5.955 RESID 19 (D): HA 4.364 4.364 4.857 -0.493 RESID 19 (D): C 175.433 175.433 175.372 0.061 RESID 19 (D): CA 55.671 55.671 54.507 1.164 RESID 19 (D): CB 39.613 39.613 41.355 -1.742 RESID 19 (D): H 9.137 9.137 8.442 0.695 RESID 20 (V): N 123.067 123.067 120.297 2.770 RESID 20 (V): HA 3.822 3.822 4.695 -0.873 RESID 20 (V): C 177.009 177.009 175.177 1.832 RESID 20 (V): CA 65.362 65.362 60.925 4.437 RESID 20 (V): CB 32.970 32.970 33.057 -0.087 RESID 20 (V): H 9.022 9.022 8.216 0.806 RESID 21 (C): N 115.484 115.484 120.739 -5.255 RESID 21 (C): HA 5.115 5.115 4.797 0.318 RESID 21 (C): C 176.178 176.178 174.999 1.179 RESID 21 (C): CA 58.067 58.067 58.490 -0.423 RESID 21 (C): CB 33.096 33.096 29.054 4.042 RESID 21 (C): H 8.092 8.092 8.488 -0.396 RESID 22 (G): N 113.222 113.222 111.864 1.358 RESID 22 (G): C 173.028 173.028 173.698 -0.670 RESID 22 (G): CA 45.741 45.741 44.827 0.915 RESID 22 (G): H 7.931 7.931 8.430 -0.499 RESID 23 (M): N 122.930 122.930 120.295 2.635 RESID 23 (M): HA 4.075 4.075 4.525 -0.450 RESID 23 (M): C 174.950 174.950 176.334 -1.384 RESID 23 (M): CA 57.226 57.226 55.562 1.664 RESID 23 (M): CB 33.750 33.750 33.297 0.453 RESID 23 (M): H 8.276 8.276 7.741 0.535 RESID 24 (V): N 126.800 126.800 125.013 1.787 RESID 24 (V): HA 4.330 4.330 3.957 0.373 RESID 24 (V): C 176.124 176.124 175.153 0.971 RESID 24 (V): CA 62.581 62.581 63.051 -0.470 RESID 24 (V): CB 31.843 31.843 30.980 0.863 RESID 24 (V): H 8.466 8.466 8.582 -0.116 RESID 25 (C): N 125.377 125.377 124.167 1.210 RESID 25 (C): HA 4.729 4.729 4.724 0.005 RESID 25 (C): C 173.829 173.829 174.044 -0.215 RESID 25 (C): CA 57.510 57.510 59.215 -1.705 RESID 25 (C): CB 31.649 31.649 27.960 3.688 RESID 25 (C): H 8.720 8.720 8.291 0.429 RESID 26 (I): N 119.435 119.435 124.506 -5.071 RESID 26 (I): HA 4.170 4.170 4.356 -0.186 RESID 26 (I): C 175.334 175.334 173.994 1.340 RESID 26 (I): CA 61.946 61.946 62.803 -0.857 RESID 26 (I): CB 37.870 37.870 39.153 -1.283 RESID 26 (I): H 8.407 8.407 8.282 0.125 RESID 27 (G): N 109.455 109.455 114.575 -5.120 RESID 27 (G): CA 44.598 44.598 44.690 -0.092 RESID 27 (G): H 7.444 7.444 8.146 -0.702 RESID 28 (P): HA 4.180 4.180 4.363 -0.183 RESID 28 (P): C 178.526 178.526 177.309 1.217 RESID 28 (P): CA 65.014 65.014 62.689 2.325 RESID 28 (P): CB 31.748 31.748 32.397 -0.648 RESID 29 (N): N 118.871 118.871 124.138 -5.267 RESID 29 (N): HA 4.574 4.574 4.462 0.112 RESID 29 (N): C 176.925 176.925 177.489 -0.564 RESID 29 (N): CA 56.454 56.454 55.652 0.802 RESID 29 (N): CB 37.481 37.481 38.817 -1.336 RESID 29 (N): H 8.722 8.722 8.847 -0.125 RESID 30 (V): N 120.904 120.904 119.996 0.908 RESID 30 (V): HA 3.717 3.717 3.856 -0.139 RESID 30 (V): C 178.526 178.526 177.470 1.056 RESID 30 (V): CA 65.881 65.881 64.932 0.949 RESID 30 (V): CB 31.840 31.840 31.647 0.193 RESID 30 (V): H 7.475 7.475 7.968 -0.493 RESID 31 (L): N 120.665 120.665 120.695 -0.030 RESID 31 (L): HA 4.467 4.467 4.076 0.391 RESID 31 (L): C 177.379 177.379 178.047 -0.668 RESID 31 (L): CA 58.102 58.102 57.707 0.395 RESID 31 (L): CB 41.367 41.367 41.850 -0.483 RESID 31 (L): H 7.853 7.853 7.268 0.585 RESID 32 (M): N 117.671 117.671 119.090 -1.419 RESID 32 (M): HA 4.099 4.099 4.120 -0.021 RESID 32 (M): C 178.927 178.927 178.230 0.697 RESID 32 (M): CA 59.015 59.015 59.365 -0.350 RESID 32 (M): CB 32.105 32.105 32.521 -0.416 RESID 32 (M): H 7.974 7.974 7.580 0.394 RESID 33 (V): N 119.384 119.384 118.264 1.120 RESID 33 (V): HA 3.542 3.542 3.728 -0.186 RESID 33 (V): C 179.275 179.275 176.978 2.297 RESID 33 (V): CA 66.653 66.653 64.932 1.721 RESID 33 (V): CB 31.815 31.815 31.832 -0.017 RESID 33 (V): H 7.747 7.747 7.976 -0.229 RESID 34 (H): N 120.938 120.938 119.891 1.047 RESID 34 (H): HA 4.220 4.220 4.143 0.077 RESID 34 (H): C 178.486 178.486 177.212 1.274 RESID 34 (H): CA 59.798 59.798 60.406 -0.608 RESID 34 (H): CB 28.036 28.036 29.846 -1.810 RESID 34 (H): H 8.664 8.664 8.037 0.627 RESID 35 (K): N 119.725 119.725 119.017 0.708 RESID 35 (K): HA 3.716 3.716 4.031 -0.315 RESID 35 (K): C 178.526 178.526 179.000 -0.474 RESID 35 (K): CA 60.666 60.666 59.612 1.054 RESID 35 (K): CB 31.428 31.428 32.406 -0.978 RESID 35 (K): H 9.034 9.034 8.105 0.929 RESID 36 (R): N 118.491 118.491 117.802 0.689 RESID 36 (R): HA 4.149 4.149 4.363 -0.214 RESID 36 (R): C 177.752 177.752 179.206 -1.454 RESID 36 (R): CA 58.107 58.107 57.078 1.029 RESID 36 (R): CB 29.714 29.714 29.484 0.230 RESID 36 (R): H 7.458 7.458 7.996 -0.538 RESID 37 (S): N 113.811 113.811 114.139 -0.328 RESID 37 (S): HA 4.202 4.202 4.267 -0.065 RESID 37 (S): C 174.576 174.576 174.753 -0.177 RESID 37 (S): CA 60.412 60.412 62.175 -1.763 RESID 37 (S): CB 62.129 62.129 63.220 -1.091 RESID 37 (S): H 7.771 7.771 8.239 -0.468 RESID 38 (H): N 118.829 118.829 119.685 -0.856 RESID 38 (H): HA 4.994 4.994 4.576 0.418 RESID 38 (H): C 174.977 174.977 175.497 -0.520 RESID 38 (H): CA 54.798 54.798 56.825 -2.027 RESID 38 (H): CB 28.317 28.317 30.744 -2.428 RESID 38 (H): H 7.265 7.265 7.428 -0.163 RESID 39 (T): N 113.289 113.289 113.022 0.267 RESID 39 (T): HA 4.353 4.353 4.187 0.166 RESID 39 (T): C 174.977 174.977 175.977 -1.000 RESID 39 (T): CA 62.252 62.252 62.872 -0.620 RESID 39 (T): CB 69.773 69.773 68.151 1.622 RESID 39 (T): H 7.814 7.814 7.983 -0.169 RESID 40 (G): N 110.879 110.879 116.497 -5.618 RESID 40 (G): C 173.802 173.802 173.716 0.086 RESID 40 (G): CA 45.173 45.173 45.048 0.125 RESID 40 (G): H 8.425 8.425 8.323 0.102 RESID 41 (E): N 120.081 120.081 120.974 -0.893 RESID 41 (E): HA 4.222 4.222 3.805 0.417 RESID 41 (E): C 176.151 176.151 175.347 0.804 RESID 41 (E): CA 56.710 56.710 57.092 -0.382 RESID 41 (E): CB 30.550 30.550 28.417 2.133 RESID 41 (E): H 8.127 8.127 8.068 0.059 RESID 42 (R): N 121.379 121.379 122.702 -1.323 RESID 42 (R): HA 4.530 4.530 4.691 -0.161 RESID 42 (R): CA 53.378 53.378 52.004 1.374 RESID 42 (R): CB 30.025 30.025 30.087 -0.062 RESID 42 (R): H 8.370 8.370 7.739 0.631 RESID 43 (P): HA 4.260 4.260 4.305 -0.045 RESID 43 (P): C 176.151 176.151 175.389 0.762 RESID 43 (P): CA 63.652 63.652 62.190 1.462 RESID 43 (P): CB 32.069 32.069 30.341 1.728 RESID 44 (F): N 116.589 116.589 123.047 -6.458 RESID 44 (F): HA 4.845 4.845 4.260 0.585 RESID 44 (F): C 174.603 174.603 176.288 -1.685 RESID 44 (F): CA 57.080 57.080 59.095 -2.015 RESID 44 (F): CB 39.654 39.654 39.013 0.641 RESID 44 (F): H 7.659 7.659 7.597 0.062 RESID 45 (H): N 121.791 121.791 123.572 -1.781 RESID 45 (H): HA 5.291 5.291 4.841 0.450 RESID 45 (H): C 172.655 172.655 175.871 -3.216 RESID 45 (H): CA 54.560 54.560 56.915 -2.355 RESID 45 (H): CB 31.774 31.774 30.680 1.094 RESID 45 (H): H 9.070 9.070 8.249 0.821 RESID 46 (C): N 125.392 125.392 126.149 -0.757 RESID 46 (C): HA 4.542 4.542 4.452 0.090 RESID 46 (C): C 176.525 176.525 174.885 1.640 RESID 46 (C): CA 59.233 59.233 61.203 -1.970 RESID 46 (C): CB 29.948 29.948 27.724 2.224 RESID 46 (C): H 9.189 9.189 9.004 0.185 RESID 47 (N): N 128.827 128.827 115.567 13.260 RESID 47 (N): HA 4.697 4.697 4.679 0.018 RESID 47 (N): C 175.433 175.433 174.809 0.624 RESID 47 (N): CA 54.982 54.982 54.481 0.501 RESID 47 (N): CB 38.237 38.237 38.019 0.218 RESID 47 (N): H 9.302 9.302 8.688 0.614 RESID 48 (Q): N 120.952 120.952 119.475 1.477 RESID 48 (Q): HA 4.307 4.307 4.389 -0.082 RESID 48 (Q): C 176.151 176.151 176.070 0.081 RESID 48 (Q): CA 57.832 57.832 56.641 1.191 RESID 48 (Q): CB 29.163 29.163 29.165 -0.002 RESID 48 (Q): H 9.139 9.139 8.370 0.769 RESID 49 (C): N 116.176 116.176 118.317 -2.141 RESID 49 (C): HA 5.149 5.149 4.775 0.374 RESID 49 (C): C 175.430 175.430 176.358 -0.928 RESID 49 (C): CA 58.349 58.349 57.895 0.453 RESID 49 (C): CB 32.264 32.264 25.389 6.875 RESID 49 (C): H 8.117 8.117 8.408 -0.291 RESID 50 (G): N 111.724 111.724 109.452 2.272 RESID 50 (G): C 173.758 173.758 174.169 -0.411 RESID 50 (G): CA 45.891 45.891 45.157 0.734 RESID 50 (G): H 8.142 8.142 8.357 -0.215 RESID 51 (A): N 126.041 126.041 124.102 1.939 RESID 51 (A): HA 4.087 4.087 4.108 -0.021 RESID 51 (A): C 175.350 175.350 175.988 -0.638 RESID 51 (A): CA 53.505 53.505 51.905 1.600 RESID 51 (A): CB 19.611 19.611 19.275 0.336 RESID 51 (A): H 8.420 8.420 7.467 0.953 RESID 52 (S): N 113.511 113.511 116.137 -2.626 RESID 52 (S): HA 5.255 5.255 5.218 0.037 RESID 52 (S): C 173.002 173.002 172.846 0.156 RESID 52 (S): CA 56.680 56.680 56.900 -0.220 RESID 52 (S): CB 65.958 65.958 65.460 0.497 RESID 52 (S): H 7.829 7.829 7.532 0.297 RESID 53 (F): N 117.376 117.376 123.256 -5.880 RESID 53 (F): HA 4.878 4.878 4.738 0.140 RESID 53 (F): C 174.977 174.977 176.170 -1.193 RESID 53 (F): CA 57.556 57.556 57.760 -0.204 RESID 53 (F): CB 43.874 43.874 42.210 1.664 RESID 53 (F): H 8.802 8.802 8.928 -0.126 RESID 54 (T): N 114.290 114.290 116.625 -2.335 RESID 54 (T): HA 4.553 4.553 4.310 0.243 RESID 54 (T): C 174.229 174.229 175.153 -0.924 RESID 54 (T): CA 63.789 63.789 62.879 0.910 RESID 54 (T): CB 69.491 69.491 69.022 0.469 RESID 54 (T): H 9.129 9.129 8.587 0.542 RESID 55 (Q): N 117.684 117.684 120.922 -3.238 RESID 55 (Q): HA 4.784 4.784 4.584 0.200 RESID 55 (Q): C 176.124 176.124 176.455 -0.331 RESID 55 (Q): CA 54.065 54.065 54.646 -0.581 RESID 55 (Q): CB 31.444 31.444 28.474 2.970 RESID 55 (Q): H 7.563 7.563 8.400 -0.837 RESID 56 (K): N 127.497 127.497 126.132 1.365 RESID 56 (K): HA 2.791 2.791 4.023 -1.232 RESID 56 (K): C 178.179 178.179 177.981 0.198 RESID 56 (K): CA 59.297 59.297 59.078 0.219 RESID 56 (K): CB 31.734 31.734 31.826 -0.092 RESID 56 (K): H 8.680 8.680 8.801 -0.121 RESID 57 (G): N 105.111 105.111 108.102 -2.991 RESID 57 (G): C 176.204 176.204 175.807 0.397 RESID 57 (G): CA 47.070 47.070 46.961 0.109 RESID 57 (G): H 8.900 8.900 8.855 0.045 RESID 58 (N): N 117.732 117.732 120.376 -2.644 RESID 58 (N): HA 4.448 4.448 4.355 0.093 RESID 58 (N): C 177.325 177.325 176.869 0.456 RESID 58 (N): CA 54.912 54.912 54.829 0.083 RESID 58 (N): CB 37.462 37.462 37.766 -0.304 RESID 58 (N): H 6.958 6.958 7.479 -0.521 RESID 59 (L): N 123.027 123.027 122.557 0.470 RESID 59 (L): HA 3.126 3.126 4.062 -0.936 RESID 59 (L): C 177.352 177.352 177.843 -0.491 RESID 59 (L): CA 57.659 57.659 58.360 -0.701 RESID 59 (L): CB 39.910 39.910 42.053 -2.143 RESID 59 (L): H 6.885 6.885 7.930 -1.045 RESID 60 (L): N 117.860 117.860 117.526 0.334 RESID 60 (L): HA 3.896 3.896 3.869 0.027 RESID 60 (L): C 179.669 179.669 179.226 0.443 RESID 60 (L): CA 58.138 58.138 57.735 0.403 RESID 60 (L): CB 40.632 40.632 41.180 -0.548 RESID 60 (L): H 8.078 8.078 7.952 0.126 RESID 61 (R): N 117.382 117.382 118.803 -1.421 RESID 61 (R): HA 3.928 3.928 3.872 0.056 RESID 61 (R): C 177.752 177.752 178.167 -0.415 RESID 61 (R): CA 59.258 59.258 58.730 0.528 RESID 61 (R): CB 30.346 30.346 29.655 0.691 RESID 61 (R): H 7.414 7.414 7.465 -0.051 RESID 62 (H): N 119.118 119.118 119.124 -0.006 RESID 62 (H): HA 4.111 4.111 4.289 -0.178 RESID 62 (H): C 176.978 176.978 177.664 -0.686 RESID 62 (H): CA 59.566 59.566 59.560 0.006 RESID 62 (H): CB 28.558 28.558 30.223 -1.665 RESID 62 (H): H 7.360 7.360 7.609 -0.249 RESID 63 (I): N 116.662 116.662 115.703 0.959 RESID 63 (I): HA 3.669 3.669 3.573 0.096 RESID 63 (I): C 178.526 178.526 177.327 1.199 RESID 63 (I): CA 65.875 65.875 63.770 2.106 RESID 63 (I): CB 38.085 38.085 37.835 0.250 RESID 63 (I): H 8.500 8.500 8.284 0.216 RESID 64 (K): N 119.456 119.456 120.067 -0.611 RESID 64 (K): HA 4.068 4.068 3.897 0.171 RESID 64 (K): C 178.553 178.553 178.726 -0.173 RESID 64 (K): CA 58.667 58.667 59.423 -0.756 RESID 64 (K): CB 32.004 32.004 32.111 -0.107 RESID 64 (K): H 7.174 7.174 7.351 -0.177 RESID 65 (L): N 118.539 118.539 115.066 3.473 RESID 65 (L): HA 4.064 4.064 4.060 0.004 RESID 65 (L): C 178.980 178.980 178.862 0.118 RESID 65 (L): CA 56.607 56.607 57.598 -0.991 RESID 65 (L): CB 40.977 40.977 42.042 -1.065 RESID 65 (L): H 7.744 7.744 7.355 0.389 RESID 66 (H): N 115.422 115.422 111.229 4.193 RESID 66 (H): HA 4.733 4.733 4.739 -0.006 RESID 66 (H): C 175.671 175.671 176.466 -0.795 RESID 66 (H): CA 56.128 56.128 54.941 1.187 RESID 66 (H): CB 28.573 28.573 29.212 -0.639 RESID 66 (H): H 7.357 7.357 7.540 -0.183 RESID 67 (S): N 115.047 115.047 117.022 -1.975 RESID 67 (S): HA 4.459 4.459 4.098 0.361 RESID 67 (S): C 175.003 175.003 175.341 -0.338 RESID 67 (S): CA 59.246 59.246 59.728 -0.482 RESID 67 (S): CB 63.693 63.693 63.620 0.073 RESID 67 (S): H 7.859 7.859 7.571 0.288 RESID 68 (G): N 110.437 110.437 108.191 2.246 RESID 68 (G): C 173.812 173.812 172.954 0.858 RESID 68 (G): CA 45.307 45.307 45.102 0.205 RESID 68 (G): H 8.281 8.281 7.540 0.741 RESID 69 (E): N 120.321 120.321 119.336 0.985 RESID 69 (E): HA 4.280 4.280 3.972 0.308 RESID 69 (E): C 176.124 176.124 175.210 0.914 RESID 69 (E): CA 56.393 56.393 57.361 -0.968 RESID 69 (E): CB 30.396 30.396 28.544 1.852 RESID 69 (E): H 8.069 8.069 8.464 -0.395 RESID 70 (K): N 123.278 123.278 124.435 -1.157 RESID 70 (K): HA 4.594 4.594 4.793 -0.199 RESID 70 (K): CA 54.065 54.065 53.069 0.996 RESID 70 (K): CB 32.557 32.557 34.142 -1.585 RESID 70 (K): H 8.349 8.349 7.760 0.589 RESID 71 (P): HA 4.391 4.391 4.374 0.017 RESID 71 (P): C 176.178 176.178 177.293 -1.115 RESID 71 (P): CA 63.143 63.143 63.048 0.095 RESID 71 (P): CB 31.837 31.837 31.991 -0.154 RESID 72 (F): N 120.324 120.324 125.678 -5.354 RESID 72 (F): HA 4.606 4.606 4.100 0.506 RESID 72 (F): C 174.546 174.546 176.442 -1.896 RESID 72 (F): CA 57.543 57.543 61.043 -3.500 RESID 72 (F): CB 39.501 39.501 39.327 0.174 RESID 72 (F): H 8.177 8.177 8.668 -0.491 N HA C CA CB H RESID 13 (N): 0.246 -0.377 1.335 2.762 0.599 -0.414 RESID 14 (G): 4.723 ----- 0.351 0.480 ----- 0.066 RESID 15 (K): -0.951 -0.434 0.658 1.050 -0.639 -0.022 RESID 16 (L): 0.507 -0.044 -1.089 0.097 -1.807 0.106 RESID 17 (K): -5.200 0.113 1.502 -1.479 1.645 -0.795 RESID 18 (C): 5.269 -0.432 3.343 2.595 1.646 0.636 RESID 19 (D): 5.955 -0.493 0.061 1.164 -1.742 0.695 RESID 20 (V): 2.770 -0.873 1.832 4.437 -0.087 0.806 RESID 21 (C): -5.255 0.318 1.179 -0.423 4.042 -0.396 RESID 22 (G): 1.358 ----- -0.670 0.915 ----- -0.499 RESID 23 (M): 2.635 -0.450 -1.384 1.664 0.453 0.535 RESID 24 (V): 1.787 0.373 0.971 -0.470 0.863 -0.116 RESID 25 (C): 1.210 0.005 -0.215 -1.705 3.688 0.429 RESID 26 (I): -5.071 -0.186 1.340 -0.857 -1.283 0.125 RESID 27 (G): -5.120 ----- ----- -0.092 ----- -0.702 RESID 28 (P): ----- -0.183 1.217 2.325 -0.648 ----- RESID 29 (N): -5.267 0.112 -0.564 0.802 -1.336 -0.125 RESID 30 (V): 0.908 -0.139 1.056 0.949 0.193 -0.493 RESID 31 (L): -0.030 0.391 -0.668 0.395 -0.483 0.585 RESID 32 (M): -1.419 -0.021 0.697 -0.350 -0.416 0.394 RESID 33 (V): 1.120 -0.186 2.297 1.721 -0.017 -0.229 RESID 34 (H): 1.047 0.077 1.274 -0.608 -1.810 0.627 RESID 35 (K): 0.708 -0.315 -0.474 1.054 -0.978 0.929 RESID 36 (R): 0.689 -0.214 -1.454 1.029 0.230 -0.538 RESID 37 (S): -0.328 -0.065 -0.177 -1.763 -1.091 -0.468 RESID 38 (H): -0.856 0.418 -0.520 -2.027 -2.428 -0.163 RESID 39 (T): 0.267 0.166 -1.000 -0.620 1.622 -0.169 RESID 40 (G): -5.618 ----- 0.086 0.125 ----- 0.102 RESID 41 (E): -0.893 0.417 0.804 -0.382 2.133 0.059 RESID 42 (R): -1.323 -0.161 ----- 1.374 -0.062 0.631 RESID 43 (P): ----- -0.045 0.762 1.462 1.728 ----- RESID 44 (F): -6.458 0.585 -1.685 -2.015 0.641 0.062 RESID 45 (H): -1.781 0.450 -3.216 -2.355 1.094 0.821 RESID 46 (C): -0.757 0.090 1.640 -1.970 2.224 0.185 RESID 47 (N): 13.260 0.018 0.624 0.501 0.218 0.614 RESID 48 (Q): 1.477 -0.082 0.081 1.191 -0.002 0.769 RESID 49 (C): -2.141 0.374 -0.928 0.453 6.875 -0.291 RESID 50 (G): 2.272 ----- -0.411 0.734 ----- -0.215 RESID 51 (A): 1.939 -0.021 -0.638 1.600 0.336 0.953 RESID 52 (S): -2.626 0.037 0.156 -0.220 0.497 0.297 RESID 53 (F): -5.880 0.140 -1.193 -0.204 1.664 -0.126 RESID 54 (T): -2.335 0.243 -0.924 0.910 0.469 0.542 RESID 55 (Q): -3.238 0.200 -0.331 -0.581 2.970 -0.837 RESID 56 (K): 1.365 -1.232 0.198 0.219 -0.092 -0.121 RESID 57 (G): -2.991 ----- 0.397 0.109 ----- 0.045 RESID 58 (N): -2.644 0.093 0.456 0.083 -0.304 -0.521 RESID 59 (L): 0.470 -0.936 -0.491 -0.701 -2.143 -1.045 RESID 60 (L): 0.334 0.027 0.443 0.403 -0.548 0.126 RESID 61 (R): -1.421 0.056 -0.415 0.528 0.691 -0.051 RESID 62 (H): -0.006 -0.178 -0.686 0.006 -1.665 -0.249 RESID 63 (I): 0.959 0.096 1.199 2.106 0.250 0.216 RESID 64 (K): -0.611 0.171 -0.173 -0.756 -0.107 -0.177 RESID 65 (L): 3.473 0.004 0.118 -0.991 -1.065 0.389 RESID 66 (H): 4.193 -0.006 -0.795 1.187 -0.639 -0.183 RESID 67 (S): -1.975 0.361 -0.338 -0.482 0.073 0.288 RESID 68 (G): 2.246 ----- 0.858 0.205 ----- 0.741 RESID 69 (E): 0.985 0.308 0.914 -0.968 1.852 -0.395 RESID 70 (K): -1.157 -0.199 ----- 0.996 -1.585 0.589 RESID 71 (P): ----- 0.017 -1.115 0.095 -0.154 ----- RESID 72 (F): -5.354 0.506 -1.896 -3.500 0.174 -0.491 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 57 Average Difference: 0.255 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 61 Average Difference: -0.004 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 58 Average Difference: -0.062 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 61 Average Difference: -0.205 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 54 Average Difference: -0.300 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 57 Average Difference: -0.062 +/- 0.491 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.618 -0.358 RESID 12 (P): C 175.377 175.377 175.618 -0.241 RESID 12 (P): CA 63.385 63.385 62.849 0.536 RESID 12 (P): CB 32.069 32.069 31.645 0.423 RESID 13 (N): N 123.885 123.885 121.072 2.813 RESID 13 (N): HA 4.464 4.464 4.772 -0.308 RESID 13 (N): C 176.178 176.178 174.483 1.695 RESID 13 (N): CA 54.834 54.834 53.633 1.201 RESID 13 (N): CB 41.005 41.005 40.223 0.782 RESID 13 (N): H 8.001 8.001 8.454 -0.453 RESID 14 (G): N 113.831 113.831 110.557 3.274 RESID 14 (G): C 174.152 174.152 173.932 0.220 RESID 14 (G): CA 45.365 45.365 45.035 0.331 RESID 14 (G): H 8.367 8.367 8.481 -0.114 RESID 15 (K): N 119.903 119.903 123.307 -3.404 RESID 15 (K): HA 4.297 4.297 4.529 -0.232 RESID 15 (K): C 176.217 176.217 176.173 0.044 RESID 15 (K): CA 56.921 56.921 56.591 0.330 RESID 15 (K): CB 32.804 32.804 32.547 0.258 RESID 15 (K): H 8.200 8.200 8.466 -0.266 RESID 16 (L): N 122.670 122.670 121.595 1.075 RESID 16 (L): HA 4.454 4.454 4.855 -0.401 RESID 16 (L): C 173.805 173.805 175.436 -1.631 RESID 16 (L): CA 55.080 55.080 54.234 0.846 RESID 16 (L): CB 41.852 41.852 44.153 -2.301 RESID 16 (L): H 8.394 8.394 8.456 -0.062 RESID 17 (K): N 120.445 120.445 123.821 -3.376 RESID 17 (K): HA 4.877 4.877 4.501 0.376 RESID 17 (K): C 175.777 175.777 174.746 1.031 RESID 17 (K): CA 54.489 54.489 55.970 -1.481 RESID 17 (K): CB 35.154 35.154 33.708 1.446 RESID 17 (K): H 8.026 8.026 8.643 -0.617 RESID 18 (C): N 127.176 127.176 121.567 5.609 RESID 18 (C): HA 4.227 4.227 4.908 -0.681 RESID 18 (C): C 176.551 176.551 174.124 2.427 RESID 18 (C): CA 60.677 60.677 58.199 2.478 RESID 18 (C): CB 29.821 29.821 29.722 0.099 RESID 18 (C): H 9.071 9.071 8.636 0.435 RESID 19 (D): N 130.419 130.419 121.116 9.303 RESID 19 (D): HA 4.364 4.364 4.852 -0.488 RESID 19 (D): C 175.433 175.433 177.007 -1.574 RESID 19 (D): CA 55.671 55.671 53.783 1.888 RESID 19 (D): CB 39.613 39.613 42.844 -3.231 RESID 19 (D): H 9.137 9.137 8.459 0.678 RESID 20 (V): N 123.067 123.067 118.845 4.222 RESID 20 (V): HA 3.822 3.822 3.882 -0.060 RESID 20 (V): C 177.009 177.009 177.102 -0.093 RESID 20 (V): CA 65.362 65.362 63.802 1.560 RESID 20 (V): CB 32.970 32.970 32.002 0.968 RESID 20 (V): H 9.022 9.022 8.552 0.470 RESID 21 (C): N 115.484 115.484 116.991 -1.507 RESID 21 (C): HA 5.115 5.115 4.067 1.048 RESID 21 (C): C 176.178 176.178 176.609 -0.431 RESID 21 (C): CA 58.067 58.067 61.035 -2.968 RESID 21 (C): CB 33.096 33.096 25.569 7.527 RESID 21 (C): H 8.092 8.092 8.808 -0.716 RESID 22 (G): N 113.222 113.222 109.230 3.992 RESID 22 (G): C 173.028 173.028 173.078 -0.050 RESID 22 (G): CA 45.741 45.741 44.678 1.063 RESID 22 (G): H 7.931 7.931 8.218 -0.287 RESID 23 (M): N 122.930 122.930 121.717 1.213 RESID 23 (M): HA 4.075 4.075 4.488 -0.413 RESID 23 (M): C 174.950 174.950 175.883 -0.933 RESID 23 (M): CA 57.226 57.226 55.881 1.345 RESID 23 (M): CB 33.750 33.750 32.674 1.076 RESID 23 (M): H 8.276 8.276 7.759 0.517 RESID 24 (V): N 126.800 126.800 127.388 -0.588 RESID 24 (V): HA 4.330 4.330 3.799 0.531 RESID 24 (V): C 176.124 176.124 174.732 1.392 RESID 24 (V): CA 62.581 62.581 63.547 -0.966 RESID 24 (V): CB 31.843 31.843 30.262 1.581 RESID 24 (V): H 8.466 8.466 8.786 -0.320 RESID 25 (C): N 125.377 125.377 125.798 -0.421 RESID 25 (C): HA 4.729 4.729 4.737 -0.008 RESID 25 (C): C 173.829 173.829 174.370 -0.541 RESID 25 (C): CA 57.510 57.510 58.125 -0.615 RESID 25 (C): CB 31.649 31.649 26.758 4.891 RESID 25 (C): H 8.720 8.720 8.481 0.239 RESID 26 (I): N 119.435 119.435 120.818 -1.383 RESID 26 (I): HA 4.170 4.170 4.605 -0.435 RESID 26 (I): C 175.334 175.334 174.948 0.386 RESID 26 (I): CA 61.946 61.946 60.992 0.954 RESID 26 (I): CB 37.870 37.870 40.579 -2.709 RESID 26 (I): H 8.407 8.407 7.759 0.648 RESID 27 (G): N 109.455 109.455 110.657 -1.202 RESID 27 (G): CA 44.598 44.598 44.856 -0.258 RESID 27 (G): H 7.444 7.444 8.465 -1.021 RESID 28 (P): HA 4.180 4.180 4.579 -0.399 RESID 28 (P): C 178.526 178.526 176.607 1.919 RESID 28 (P): CA 65.014 65.014 61.542 3.472 RESID 28 (P): CB 31.748 31.748 32.628 -0.880 RESID 29 (N): N 118.871 118.871 119.900 -1.029 RESID 29 (N): HA 4.574 4.574 4.749 -0.175 RESID 29 (N): C 176.925 176.925 176.383 0.542 RESID 29 (N): CA 56.454 56.454 52.697 3.757 RESID 29 (N): CB 37.481 37.481 37.336 0.145 RESID 29 (N): H 8.722 8.722 8.533 0.189 RESID 30 (V): N 120.904 120.904 119.879 1.025 RESID 30 (V): HA 3.717 3.717 3.905 -0.188 RESID 30 (V): C 178.526 178.526 176.934 1.592 RESID 30 (V): CA 65.881 65.881 64.599 1.282 RESID 30 (V): CB 31.840 31.840 31.972 -0.132 RESID 30 (V): H 7.475 7.475 7.754 -0.279 RESID 31 (L): N 120.665 120.665 120.671 -0.006 RESID 31 (L): HA 4.467 4.467 3.957 0.510 RESID 31 (L): C 177.379 177.379 179.146 -1.767 RESID 31 (L): CA 58.102 58.102 57.348 0.754 RESID 31 (L): CB 41.367 41.367 41.363 0.004 RESID 31 (L): H 7.853 7.853 7.504 0.349 RESID 32 (M): N 117.671 117.671 118.792 -1.121 RESID 32 (M): HA 4.099 4.099 4.217 -0.118 RESID 32 (M): C 178.927 178.927 178.100 0.827 RESID 32 (M): CA 59.015 59.015 57.799 1.216 RESID 32 (M): CB 32.105 32.105 32.054 0.051 RESID 32 (M): H 7.974 7.974 8.256 -0.282 RESID 33 (V): N 119.384 119.384 119.980 -0.596 RESID 33 (V): HA 3.542 3.542 3.516 0.026 RESID 33 (V): C 179.275 179.275 176.966 2.309 RESID 33 (V): CA 66.653 66.653 66.137 0.516 RESID 33 (V): CB 31.815 31.815 31.844 -0.029 RESID 33 (V): H 7.747 7.747 7.738 0.009 RESID 34 (H): N 120.938 120.938 117.782 3.156 RESID 34 (H): HA 4.220 4.220 4.020 0.200 RESID 34 (H): C 178.486 178.486 177.440 1.046 RESID 34 (H): CA 59.798 59.798 59.791 0.007 RESID 34 (H): CB 28.036 28.036 29.791 -1.755 RESID 34 (H): H 8.664 8.664 7.691 0.973 RESID 35 (K): N 119.725 119.725 120.125 -0.400 RESID 35 (K): HA 3.716 3.716 4.195 -0.479 RESID 35 (K): C 178.526 178.526 179.221 -0.695 RESID 35 (K): CA 60.666 60.666 58.206 2.460 RESID 35 (K): CB 31.428 31.428 32.101 -0.673 RESID 35 (K): H 9.034 9.034 7.803 1.231 RESID 36 (R): N 118.491 118.491 117.360 1.131 RESID 36 (R): HA 4.149 4.149 4.150 -0.001 RESID 36 (R): C 177.752 177.752 177.617 0.135 RESID 36 (R): CA 58.107 58.107 57.890 0.217 RESID 36 (R): CB 29.714 29.714 29.802 -0.088 RESID 36 (R): H 7.458 7.458 8.135 -0.677 RESID 37 (S): N 113.811 113.811 112.974 0.837 RESID 37 (S): HA 4.202 4.202 4.265 -0.063 RESID 37 (S): C 174.576 174.576 175.560 -0.984 RESID 37 (S): CA 60.412 60.412 60.759 -0.347 RESID 37 (S): CB 62.129 62.129 63.428 -1.299 RESID 37 (S): H 7.771 7.771 7.553 0.218 RESID 38 (H): N 118.829 118.829 120.982 -2.153 RESID 38 (H): HA 4.994 4.994 4.582 0.412 RESID 38 (H): C 174.977 174.977 174.676 0.301 RESID 38 (H): CA 54.798 54.798 55.002 -0.204 RESID 38 (H): CB 28.317 28.317 28.306 0.011 RESID 38 (H): H 7.265 7.265 7.332 -0.067 RESID 39 (T): N 113.289 113.289 116.367 -3.078 RESID 39 (T): HA 4.353 4.353 4.401 -0.048 RESID 39 (T): C 174.977 174.977 175.000 -0.023 RESID 39 (T): CA 62.252 62.252 62.161 0.091 RESID 39 (T): CB 69.773 69.773 68.174 1.599 RESID 39 (T): H 7.814 7.814 7.893 -0.079 RESID 40 (G): N 110.879 110.879 112.825 -1.946 RESID 40 (G): C 173.802 173.802 173.901 -0.099 RESID 40 (G): CA 45.173 45.173 44.507 0.666 RESID 40 (G): H 8.425 8.425 7.998 0.427 RESID 41 (E): N 120.081 120.081 122.579 -2.498 RESID 41 (E): HA 4.222 4.222 4.145 0.077 RESID 41 (E): C 176.151 176.151 176.276 -0.125 RESID 41 (E): CA 56.710 56.710 56.527 0.183 RESID 41 (E): CB 30.550 30.550 30.313 0.237 RESID 41 (E): H 8.127 8.127 8.556 -0.429 RESID 42 (R): N 121.379 121.379 125.078 -3.699 RESID 42 (R): HA 4.530 4.530 4.101 0.429 RESID 42 (R): CA 53.378 53.378 54.611 -1.233 RESID 42 (R): CB 30.025 30.025 30.241 -0.216 RESID 42 (R): H 8.370 8.370 8.125 0.245 RESID 43 (P): HA 4.260 4.260 4.398 -0.138 RESID 43 (P): C 176.151 176.151 175.718 0.433 RESID 43 (P): CA 63.652 63.652 62.961 0.691 RESID 43 (P): CB 32.069 32.069 31.043 1.026 RESID 44 (F): N 116.589 116.589 124.389 -7.800 RESID 44 (F): HA 4.845 4.845 4.384 0.461 RESID 44 (F): C 174.603 174.603 175.348 -0.745 RESID 44 (F): CA 57.080 57.080 57.662 -0.582 RESID 44 (F): CB 39.654 39.654 37.431 2.223 RESID 44 (F): H 7.659 7.659 7.992 -0.333 RESID 45 (H): N 121.791 121.791 119.783 2.008 RESID 45 (H): HA 5.291 5.291 5.031 0.260 RESID 45 (H): C 172.655 172.655 174.184 -1.529 RESID 45 (H): CA 54.560 54.560 53.598 0.962 RESID 45 (H): CB 31.774 31.774 30.930 0.844 RESID 45 (H): H 9.070 9.070 7.920 1.150 RESID 46 (C): N 125.392 125.392 124.638 0.754 RESID 46 (C): HA 4.542 4.542 4.700 -0.158 RESID 46 (C): C 176.525 176.525 175.459 1.066 RESID 46 (C): CA 59.233 59.233 58.244 0.989 RESID 46 (C): CB 29.948 29.948 27.861 2.087 RESID 46 (C): H 9.189 9.189 8.547 0.642 RESID 47 (N): N 128.827 128.827 126.124 2.703 RESID 47 (N): HA 4.697 4.697 4.593 0.104 RESID 47 (N): C 175.433 175.433 177.127 -1.694 RESID 47 (N): CA 54.982 54.982 56.207 -1.225 RESID 47 (N): CB 38.237 38.237 38.594 -0.357 RESID 47 (N): H 9.302 9.302 9.022 0.280 RESID 48 (Q): N 120.952 120.952 119.168 1.784 RESID 48 (Q): HA 4.307 4.307 4.356 -0.049 RESID 48 (Q): C 176.151 176.151 175.883 0.268 RESID 48 (Q): CA 57.832 57.832 57.867 -0.035 RESID 48 (Q): CB 29.163 29.163 27.577 1.586 RESID 48 (Q): H 9.139 9.139 8.725 0.414 RESID 49 (C): N 116.176 116.176 117.856 -1.680 RESID 49 (C): HA 5.149 5.149 4.798 0.351 RESID 49 (C): C 175.430 175.430 176.012 -0.582 RESID 49 (C): CA 58.349 58.349 59.032 -0.683 RESID 49 (C): CB 32.264 32.264 27.298 4.966 RESID 49 (C): H 8.117 8.117 8.018 0.099 RESID 50 (G): N 111.724 111.724 108.879 2.845 RESID 50 (G): C 173.758 173.758 173.508 0.250 RESID 50 (G): CA 45.891 45.891 45.150 0.741 RESID 50 (G): H 8.142 8.142 7.969 0.173 RESID 51 (A): N 126.041 126.041 122.895 3.146 RESID 51 (A): HA 4.087 4.087 4.424 -0.337 RESID 51 (A): C 175.350 175.350 175.344 0.006 RESID 51 (A): CA 53.505 53.505 50.739 2.765 RESID 51 (A): CB 19.611 19.611 20.148 -0.536 RESID 51 (A): H 8.420 8.420 7.405 1.015 RESID 52 (S): N 113.511 113.511 118.978 -5.467 RESID 52 (S): HA 5.255 5.255 4.458 0.797 RESID 52 (S): C 173.002 173.002 172.746 0.256 RESID 52 (S): CA 56.680 56.680 57.080 -0.400 RESID 52 (S): CB 65.958 65.958 64.021 1.937 RESID 52 (S): H 7.829 7.829 8.263 -0.434 RESID 53 (F): N 117.376 117.376 125.465 -8.089 RESID 53 (F): HA 4.878 4.878 4.782 0.096 RESID 53 (F): C 174.977 174.977 175.677 -0.700 RESID 53 (F): CA 57.556 57.556 57.219 0.337 RESID 53 (F): CB 43.874 43.874 41.596 2.278 RESID 53 (F): H 8.802 8.802 8.125 0.677 RESID 54 (T): N 114.290 114.290 114.399 -0.109 RESID 54 (T): HA 4.553 4.553 4.228 0.325 RESID 54 (T): C 174.229 174.229 174.206 0.023 RESID 54 (T): CA 63.789 63.789 62.932 0.857 RESID 54 (T): CB 69.491 69.491 69.318 0.173 RESID 54 (T): H 9.129 9.129 8.633 0.496 RESID 55 (Q): N 117.684 117.684 118.363 -0.679 RESID 55 (Q): HA 4.784 4.784 4.741 0.043 RESID 55 (Q): C 176.124 176.124 176.408 -0.284 RESID 55 (Q): CA 54.065 54.065 54.692 -0.627 RESID 55 (Q): CB 31.444 31.444 31.874 -0.430 RESID 55 (Q): H 7.563 7.563 7.887 -0.324 RESID 56 (K): N 127.497 127.497 124.260 3.237 RESID 56 (K): HA 2.791 2.791 3.599 -0.808 RESID 56 (K): C 178.179 178.179 178.003 0.176 RESID 56 (K): CA 59.297 59.297 59.529 -0.232 RESID 56 (K): CB 31.734 31.734 31.879 -0.145 RESID 56 (K): H 8.680 8.680 9.201 -0.521 RESID 57 (G): N 105.111 105.111 106.951 -1.840 RESID 57 (G): C 176.204 176.204 175.896 0.308 RESID 57 (G): CA 47.070 47.070 47.078 -0.008 RESID 57 (G): H 8.900 8.900 8.884 0.016 RESID 58 (N): N 117.732 117.732 119.885 -2.153 RESID 58 (N): HA 4.448 4.448 4.400 0.048 RESID 58 (N): C 177.325 177.325 176.858 0.467 RESID 58 (N): CA 54.912 54.912 54.550 0.362 RESID 58 (N): CB 37.462 37.462 37.801 -0.339 RESID 58 (N): H 6.958 6.958 7.497 -0.539 RESID 59 (L): N 123.027 123.027 123.153 -0.126 RESID 59 (L): HA 3.126 3.126 3.879 -0.753 RESID 59 (L): C 177.352 177.352 177.888 -0.536 RESID 59 (L): CA 57.659 57.659 58.038 -0.379 RESID 59 (L): CB 39.910 39.910 41.980 -2.071 RESID 59 (L): H 6.885 6.885 7.208 -0.323 RESID 60 (L): N 117.860 117.860 116.977 0.883 RESID 60 (L): HA 3.896 3.896 3.841 0.055 RESID 60 (L): C 179.669 179.669 179.364 0.305 RESID 60 (L): CA 58.138 58.138 57.647 0.491 RESID 60 (L): CB 40.632 40.632 41.126 -0.494 RESID 60 (L): H 8.078 8.078 8.193 -0.115 RESID 61 (R): N 117.382 117.382 119.179 -1.797 RESID 61 (R): HA 3.928 3.928 3.901 0.027 RESID 61 (R): C 177.752 177.752 178.031 -0.279 RESID 61 (R): CA 59.258 59.258 59.234 0.024 RESID 61 (R): CB 30.346 30.346 29.961 0.385 RESID 61 (R): H 7.414 7.414 7.432 -0.018 RESID 62 (H): N 119.118 119.118 119.485 -0.367 RESID 62 (H): HA 4.111 4.111 4.168 -0.057 RESID 62 (H): C 176.978 176.978 177.588 -0.610 RESID 62 (H): CA 59.566 59.566 59.700 -0.134 RESID 62 (H): CB 28.558 28.558 29.896 -1.338 RESID 62 (H): H 7.360 7.360 7.573 -0.213 RESID 63 (I): N 116.662 116.662 114.555 2.107 RESID 63 (I): HA 3.669 3.669 4.109 -0.440 RESID 63 (I): C 178.526 178.526 177.418 1.108 RESID 63 (I): CA 65.875 65.875 64.170 1.705 RESID 63 (I): CB 38.085 38.085 37.870 0.215 RESID 63 (I): H 8.500 8.500 8.381 0.119 RESID 64 (K): N 119.456 119.456 120.703 -1.247 RESID 64 (K): HA 4.068 4.068 4.052 0.016 RESID 64 (K): C 178.553 178.553 178.599 -0.046 RESID 64 (K): CA 58.667 58.667 59.062 -0.395 RESID 64 (K): CB 32.004 32.004 32.629 -0.625 RESID 64 (K): H 7.174 7.174 7.313 -0.139 RESID 65 (L): N 118.539 118.539 118.517 0.022 RESID 65 (L): HA 4.064 4.064 3.953 0.111 RESID 65 (L): C 178.980 178.980 179.044 -0.064 RESID 65 (L): CA 56.607 56.607 57.075 -0.468 RESID 65 (L): CB 40.977 40.977 41.612 -0.635 RESID 65 (L): H 7.744 7.744 7.888 -0.144 RESID 66 (H): N 115.422 115.422 116.581 -1.159 RESID 66 (H): HA 4.733 4.733 4.337 0.396 RESID 66 (H): C 175.671 175.671 175.060 0.611 RESID 66 (H): CA 56.128 56.128 57.203 -1.075 RESID 66 (H): CB 28.573 28.573 29.794 -1.221 RESID 66 (H): H 7.357 7.357 7.422 -0.065 RESID 67 (S): N 115.047 115.047 111.281 3.766 RESID 67 (S): HA 4.459 4.459 4.122 0.337 RESID 67 (S): C 175.003 175.003 174.952 0.051 RESID 67 (S): CA 59.246 59.246 58.945 0.301 RESID 67 (S): CB 63.693 63.693 63.416 0.278 RESID 67 (S): H 7.859 7.859 7.331 0.528 RESID 68 (G): N 110.437 110.437 113.947 -3.510 RESID 68 (G): C 173.812 173.812 174.889 -1.077 RESID 68 (G): CA 45.307 45.307 45.646 -0.339 RESID 68 (G): H 8.281 8.281 8.796 -0.515 RESID 69 (E): N 120.321 120.321 120.765 -0.444 RESID 69 (E): HA 4.280 4.280 4.167 0.113 RESID 69 (E): C 176.124 176.124 177.010 -0.886 RESID 69 (E): CA 56.393 56.393 58.078 -1.685 RESID 69 (E): CB 30.396 30.396 29.701 0.695 RESID 69 (E): H 8.069 8.069 8.692 -0.623 RESID 70 (K): N 123.278 123.278 118.884 4.394 RESID 70 (K): HA 4.594 4.594 4.752 -0.158 RESID 70 (K): CA 54.065 54.065 53.113 0.952 RESID 70 (K): CB 32.557 32.557 32.824 -0.267 RESID 70 (K): H 8.349 8.349 7.853 0.496 RESID 71 (P): HA 4.391 4.391 4.422 -0.031 RESID 71 (P): C 176.178 176.178 176.964 -0.786 RESID 71 (P): CA 63.143 63.143 62.969 0.174 RESID 71 (P): CB 31.837 31.837 32.196 -0.359 RESID 72 (F): N 120.324 120.324 119.270 1.054 RESID 72 (F): HA 4.606 4.606 4.039 0.567 RESID 72 (F): C 174.546 174.546 175.162 -0.616 RESID 72 (F): CA 57.543 57.543 58.140 -0.597 RESID 72 (F): CB 39.501 39.501 38.349 1.152 RESID 72 (F): H 8.177 8.177 8.428 -0.251 N HA C CA CB H RESID 13 (N): 2.813 -0.308 1.695 1.201 0.782 -0.453 RESID 14 (G): 3.274 ----- 0.220 0.331 ----- -0.114 RESID 15 (K): -3.404 -0.232 0.044 0.330 0.258 -0.266 RESID 16 (L): 1.075 -0.401 -1.631 0.846 -2.301 -0.062 RESID 17 (K): -3.376 0.376 1.031 -1.481 1.446 -0.617 RESID 18 (C): 5.609 -0.681 2.427 2.478 0.099 0.435 RESID 19 (D): 9.303 -0.488 -1.574 1.888 -3.231 0.678 RESID 20 (V): 4.222 -0.060 -0.093 1.560 0.968 0.470 RESID 21 (C): -1.507 1.048 -0.431 -2.968 7.527 -0.716 RESID 22 (G): 3.992 ----- -0.050 1.063 ----- -0.287 RESID 23 (M): 1.213 -0.413 -0.933 1.345 1.076 0.517 RESID 24 (V): -0.588 0.531 1.392 -0.966 1.581 -0.320 RESID 25 (C): -0.421 -0.008 -0.541 -0.615 4.891 0.239 RESID 26 (I): -1.383 -0.435 0.386 0.954 -2.709 0.648 RESID 27 (G): -1.202 ----- ----- -0.258 ----- -1.021 RESID 28 (P): ----- -0.399 1.919 3.472 -0.880 ----- RESID 29 (N): -1.029 -0.175 0.542 3.757 0.145 0.189 RESID 30 (V): 1.025 -0.188 1.592 1.282 -0.132 -0.279 RESID 31 (L): -0.006 0.510 -1.767 0.754 0.004 0.349 RESID 32 (M): -1.121 -0.118 0.827 1.216 0.051 -0.282 RESID 33 (V): -0.596 0.026 2.309 0.516 -0.029 0.009 RESID 34 (H): 3.156 0.200 1.046 0.007 -1.755 0.973 RESID 35 (K): -0.400 -0.479 -0.695 2.460 -0.673 1.231 RESID 36 (R): 1.131 -0.001 0.135 0.217 -0.088 -0.677 RESID 37 (S): 0.837 -0.063 -0.984 -0.347 -1.299 0.218 RESID 38 (H): -2.153 0.412 0.301 -0.204 0.011 -0.067 RESID 39 (T): -3.078 -0.048 -0.023 0.091 1.599 -0.079 RESID 40 (G): -1.946 ----- -0.099 0.666 ----- 0.427 RESID 41 (E): -2.498 0.077 -0.125 0.183 0.237 -0.429 RESID 42 (R): -3.699 0.429 ----- -1.233 -0.216 0.245 RESID 43 (P): ----- -0.138 0.433 0.691 1.026 ----- RESID 44 (F): -7.800 0.461 -0.745 -0.582 2.223 -0.333 RESID 45 (H): 2.008 0.260 -1.529 0.962 0.844 1.150 RESID 46 (C): 0.754 -0.158 1.066 0.989 2.087 0.642 RESID 47 (N): 2.703 0.104 -1.694 -1.225 -0.357 0.280 RESID 48 (Q): 1.784 -0.049 0.268 -0.035 1.586 0.414 RESID 49 (C): -1.680 0.351 -0.582 -0.683 4.966 0.099 RESID 50 (G): 2.845 ----- 0.250 0.741 ----- 0.173 RESID 51 (A): 3.146 -0.337 0.006 2.765 -0.536 1.015 RESID 52 (S): -5.467 0.797 0.256 -0.400 1.937 -0.434 RESID 53 (F): -8.089 0.096 -0.700 0.337 2.278 0.677 RESID 54 (T): -0.109 0.325 0.023 0.857 0.173 0.496 RESID 55 (Q): -0.679 0.043 -0.284 -0.627 -0.430 -0.324 RESID 56 (K): 3.237 -0.808 0.176 -0.232 -0.145 -0.521 RESID 57 (G): -1.840 ----- 0.308 -0.008 ----- 0.016 RESID 58 (N): -2.153 0.048 0.467 0.362 -0.339 -0.539 RESID 59 (L): -0.126 -0.753 -0.536 -0.379 -2.071 -0.323 RESID 60 (L): 0.883 0.055 0.305 0.491 -0.494 -0.115 RESID 61 (R): -1.797 0.027 -0.279 0.024 0.385 -0.018 RESID 62 (H): -0.367 -0.057 -0.610 -0.134 -1.338 -0.213 RESID 63 (I): 2.107 -0.440 1.108 1.705 0.215 0.119 RESID 64 (K): -1.247 0.016 -0.046 -0.395 -0.625 -0.139 RESID 65 (L): 0.022 0.111 -0.064 -0.468 -0.635 -0.144 RESID 66 (H): -1.159 0.396 0.611 -1.075 -1.221 -0.065 RESID 67 (S): 3.766 0.337 0.051 0.301 0.278 0.528 RESID 68 (G): -3.510 ----- -1.077 -0.339 ----- -0.515 RESID 69 (E): -0.444 0.113 -0.886 -1.685 0.695 -0.623 RESID 70 (K): 4.394 -0.158 ----- 0.952 -0.267 0.496 RESID 71 (P): ----- -0.031 -0.786 0.174 -0.359 ----- RESID 72 (F): 1.054 0.567 -0.616 -0.597 1.152 -0.251 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 57 Average Difference: -0.026 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 61 Average Difference: -0.018 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 58 Average Difference: -0.027 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 61 Average Difference: -0.354 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.819 ppm Count: 54 Average Difference: -0.348 +/- 1.802 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 57 Average Difference: -0.044 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.791 -0.531 RESID 12 (P): C 175.377 175.377 175.678 -0.301 RESID 12 (P): CA 63.385 63.385 62.611 0.774 RESID 12 (P): CB 32.069 32.069 31.277 0.792 RESID 13 (N): N 123.885 123.885 121.598 2.287 RESID 13 (N): HA 4.464 4.464 4.893 -0.429 RESID 13 (N): C 176.178 176.178 175.502 0.676 RESID 13 (N): CA 54.834 54.834 53.316 1.518 RESID 13 (N): CB 41.005 41.005 39.724 1.281 RESID 13 (N): H 8.001 8.001 8.572 -0.570 RESID 14 (G): N 113.831 113.831 108.478 5.353 RESID 14 (G): C 174.152 174.152 174.545 -0.393 RESID 14 (G): CA 45.365 45.365 45.072 0.294 RESID 14 (G): H 8.367 8.367 8.258 0.108 RESID 15 (K): N 119.903 119.903 120.346 -0.443 RESID 15 (K): HA 4.297 4.297 4.596 -0.299 RESID 15 (K): C 176.217 176.217 176.422 -0.205 RESID 15 (K): CA 56.921 56.921 56.065 0.856 RESID 15 (K): CB 32.804 32.804 33.183 -0.379 RESID 15 (K): H 8.200 8.200 7.972 0.228 RESID 16 (L): N 122.670 122.670 123.952 -1.282 RESID 16 (L): HA 4.454 4.454 4.343 0.111 RESID 16 (L): C 173.805 173.805 176.096 -2.291 RESID 16 (L): CA 55.080 55.080 55.109 -0.029 RESID 16 (L): CB 41.852 41.852 41.647 0.205 RESID 16 (L): H 8.394 8.394 7.826 0.568 RESID 17 (K): N 120.445 120.445 123.988 -3.543 RESID 17 (K): HA 4.877 4.877 4.734 0.143 RESID 17 (K): C 175.777 175.777 175.104 0.673 RESID 17 (K): CA 54.489 54.489 55.575 -1.086 RESID 17 (K): CB 35.154 35.154 33.679 1.475 RESID 17 (K): H 8.026 8.026 8.337 -0.311 RESID 18 (C): N 127.176 127.176 119.726 7.450 RESID 18 (C): HA 4.227 4.227 4.725 -0.498 RESID 18 (C): C 176.551 176.551 173.433 3.118 RESID 18 (C): CA 60.677 60.677 58.418 2.259 RESID 18 (C): CB 29.821 29.821 29.507 0.314 RESID 18 (C): H 9.071 9.071 8.349 0.722 RESID 19 (D): N 130.419 130.419 121.893 8.526 RESID 19 (D): HA 4.364 4.364 4.902 -0.538 RESID 19 (D): C 175.433 175.433 174.393 1.040 RESID 19 (D): CA 55.671 55.671 54.460 1.211 RESID 19 (D): CB 39.613 39.613 41.732 -2.119 RESID 19 (D): H 9.137 9.137 8.465 0.672 RESID 20 (V): N 123.067 123.067 122.861 0.206 RESID 20 (V): HA 3.822 3.822 4.293 -0.471 RESID 20 (V): C 177.009 177.009 174.170 2.839 RESID 20 (V): CA 65.362 65.362 62.280 3.082 RESID 20 (V): CB 32.970 32.970 33.085 -0.115 RESID 20 (V): H 9.022 9.022 8.484 0.538 RESID 21 (C): N 115.484 115.484 124.854 -9.370 RESID 21 (C): HA 5.115 5.115 4.989 0.126 RESID 21 (C): C 176.178 176.178 173.879 2.299 RESID 21 (C): CA 58.067 58.067 58.876 -0.809 RESID 21 (C): CB 33.096 33.096 29.615 3.481 RESID 21 (C): H 8.092 8.092 8.398 -0.306 RESID 22 (G): N 113.222 113.222 112.903 0.319 RESID 22 (G): C 173.028 173.028 172.311 0.717 RESID 22 (G): CA 45.741 45.741 44.643 1.098 RESID 22 (G): H 7.931 7.931 8.750 -0.819 RESID 23 (M): N 122.930 122.930 122.082 0.848 RESID 23 (M): HA 4.075 4.075 4.674 -0.599 RESID 23 (M): C 174.950 174.950 174.259 0.691 RESID 23 (M): CA 57.226 57.226 54.940 2.287 RESID 23 (M): CB 33.750 33.750 33.792 -0.042 RESID 23 (M): H 8.276 8.276 8.086 0.190 RESID 24 (V): N 126.800 126.800 122.536 4.264 RESID 24 (V): HA 4.330 4.330 4.476 -0.146 RESID 24 (V): C 176.124 176.124 175.573 0.551 RESID 24 (V): CA 62.581 62.581 61.345 1.236 RESID 24 (V): CB 31.843 31.843 33.148 -1.305 RESID 24 (V): H 8.466 8.466 8.396 0.070 RESID 25 (C): N 125.377 125.377 121.641 3.736 RESID 25 (C): HA 4.729 4.729 4.714 0.015 RESID 25 (C): C 173.829 173.829 174.168 -0.339 RESID 25 (C): CA 57.510 57.510 58.992 -1.482 RESID 25 (C): CB 31.649 31.649 28.412 3.237 RESID 25 (C): H 8.720 8.720 8.360 0.360 RESID 26 (I): N 119.435 119.435 124.069 -4.634 RESID 26 (I): HA 4.170 4.170 4.400 -0.230 RESID 26 (I): C 175.334 175.334 174.682 0.652 RESID 26 (I): CA 61.946 61.946 61.549 0.397 RESID 26 (I): CB 37.870 37.870 39.709 -1.839 RESID 26 (I): H 8.407 8.407 8.414 -0.007 RESID 27 (G): N 109.455 109.455 115.345 -5.890 RESID 27 (G): CA 44.598 44.598 45.034 -0.436 RESID 27 (G): H 7.444 7.444 8.394 -0.950 RESID 28 (P): HA 4.180 4.180 4.576 -0.396 RESID 28 (P): C 178.526 178.526 177.110 1.416 RESID 28 (P): CA 65.014 65.014 61.968 3.046 RESID 28 (P): CB 31.748 31.748 32.972 -1.224 RESID 29 (N): N 118.871 118.871 119.239 -0.368 RESID 29 (N): HA 4.574 4.574 4.517 0.057 RESID 29 (N): C 176.925 176.925 177.145 -0.220 RESID 29 (N): CA 56.454 56.454 54.602 1.852 RESID 29 (N): CB 37.481 37.481 38.282 -0.801 RESID 29 (N): H 8.722 8.722 8.679 0.043 RESID 30 (V): N 120.904 120.904 120.865 0.039 RESID 30 (V): HA 3.717 3.717 3.729 -0.012 RESID 30 (V): C 178.526 178.526 176.531 1.995 RESID 30 (V): CA 65.881 65.881 65.161 0.720 RESID 30 (V): CB 31.840 31.840 31.718 0.122 RESID 30 (V): H 7.475 7.475 8.096 -0.621 RESID 31 (L): N 120.665 120.665 118.805 1.860 RESID 31 (L): HA 4.467 4.467 4.009 0.458 RESID 31 (L): C 177.379 177.379 178.860 -1.481 RESID 31 (L): CA 58.102 58.102 57.353 0.749 RESID 31 (L): CB 41.367 41.367 41.624 -0.257 RESID 31 (L): H 7.853 7.853 7.541 0.312 RESID 32 (M): N 117.671 117.671 119.597 -1.926 RESID 32 (M): HA 4.099 4.099 4.138 -0.039 RESID 32 (M): C 178.927 178.927 178.411 0.516 RESID 32 (M): CA 59.015 59.015 59.018 -0.003 RESID 32 (M): CB 32.105 32.105 32.733 -0.628 RESID 32 (M): H 7.974 7.974 7.560 0.414 RESID 33 (V): N 119.384 119.384 118.100 1.284 RESID 33 (V): HA 3.542 3.542 3.693 -0.151 RESID 33 (V): C 179.275 179.275 176.959 2.316 RESID 33 (V): CA 66.653 66.653 65.147 1.506 RESID 33 (V): CB 31.815 31.815 31.811 0.005 RESID 33 (V): H 7.747 7.747 8.126 -0.379 RESID 34 (H): N 120.938 120.938 120.028 0.910 RESID 34 (H): HA 4.220 4.220 4.275 -0.055 RESID 34 (H): C 178.486 178.486 177.370 1.116 RESID 34 (H): CA 59.798 59.798 60.426 -0.628 RESID 34 (H): CB 28.036 28.036 29.952 -1.916 RESID 34 (H): H 8.664 8.664 7.838 0.826 RESID 35 (K): N 119.725 119.725 118.682 1.043 RESID 35 (K): HA 3.716 3.716 4.407 -0.691 RESID 35 (K): C 178.526 178.526 178.554 -0.028 RESID 35 (K): CA 60.666 60.666 58.450 2.216 RESID 35 (K): CB 31.428 31.428 32.505 -1.077 RESID 35 (K): H 9.034 9.034 7.838 1.196 RESID 36 (R): N 118.491 118.491 120.241 -1.750 RESID 36 (R): HA 4.149 4.149 4.215 -0.066 RESID 36 (R): C 177.752 177.752 177.933 -0.181 RESID 36 (R): CA 58.107 58.107 58.578 -0.471 RESID 36 (R): CB 29.714 29.714 30.477 -0.763 RESID 36 (R): H 7.458 7.458 7.837 -0.379 RESID 37 (S): N 113.811 113.811 112.527 1.284 RESID 37 (S): HA 4.202 4.202 4.228 -0.026 RESID 37 (S): C 174.576 174.576 174.712 -0.136 RESID 37 (S): CA 60.412 60.412 60.263 0.149 RESID 37 (S): CB 62.129 62.129 63.968 -1.839 RESID 37 (S): H 7.771 7.771 7.949 -0.178 RESID 38 (H): N 118.829 118.829 119.653 -0.824 RESID 38 (H): HA 4.994 4.994 4.775 0.219 RESID 38 (H): C 174.977 174.977 173.437 1.540 RESID 38 (H): CA 54.798 54.798 55.297 -0.499 RESID 38 (H): CB 28.317 28.317 30.601 -2.284 RESID 38 (H): H 7.265 7.265 7.777 -0.512 RESID 39 (T): N 113.289 113.289 117.125 -3.836 RESID 39 (T): HA 4.353 4.353 4.652 -0.299 RESID 39 (T): C 174.977 174.977 173.589 1.388 RESID 39 (T): CA 62.252 62.252 60.717 1.535 RESID 39 (T): CB 69.773 69.773 70.003 -0.230 RESID 39 (T): H 7.814 7.814 8.200 -0.386 RESID 40 (G): N 110.879 110.879 108.833 2.046 RESID 40 (G): C 173.802 173.802 172.895 0.907 RESID 40 (G): CA 45.173 45.173 45.098 0.075 RESID 40 (G): H 8.425 8.425 8.305 0.120 RESID 41 (E): N 120.081 120.081 121.447 -1.366 RESID 41 (E): HA 4.222 4.222 4.289 -0.067 RESID 41 (E): C 176.151 176.151 176.185 -0.034 RESID 41 (E): CA 56.710 56.710 56.423 0.287 RESID 41 (E): CB 30.550 30.550 28.508 2.042 RESID 41 (E): H 8.127 8.127 8.675 -0.548 RESID 42 (R): N 121.379 121.379 123.204 -1.825 RESID 42 (R): HA 4.530 4.530 4.529 0.001 RESID 42 (R): CA 53.378 53.378 54.802 -1.424 RESID 42 (R): CB 30.025 30.025 30.225 -0.200 RESID 42 (R): H 8.370 8.370 7.835 0.535 RESID 43 (P): HA 4.260 4.260 4.275 -0.015 RESID 43 (P): C 176.151 176.151 175.903 0.248 RESID 43 (P): CA 63.652 63.652 63.731 -0.079 RESID 43 (P): CB 32.069 32.069 31.475 0.594 RESID 44 (F): N 116.589 116.589 115.873 0.716 RESID 44 (F): HA 4.845 4.845 4.548 0.297 RESID 44 (F): C 174.603 174.603 175.715 -1.112 RESID 44 (F): CA 57.080 57.080 57.691 -0.611 RESID 44 (F): CB 39.654 39.654 38.151 1.503 RESID 44 (F): H 7.659 7.659 7.879 -0.220 RESID 45 (H): N 121.791 121.791 115.934 5.857 RESID 45 (H): HA 5.291 5.291 4.963 0.328 RESID 45 (H): C 172.655 172.655 174.694 -2.039 RESID 45 (H): CA 54.560 54.560 53.882 0.678 RESID 45 (H): CB 31.774 31.774 30.411 1.363 RESID 45 (H): H 9.070 9.070 7.521 1.549 RESID 46 (C): N 125.392 125.392 122.358 3.034 RESID 46 (C): HA 4.542 4.542 4.460 0.082 RESID 46 (C): C 176.525 176.525 174.580 1.945 RESID 46 (C): CA 59.233 59.233 59.075 0.158 RESID 46 (C): CB 29.948 29.948 26.183 3.765 RESID 46 (C): H 9.189 9.189 8.598 0.591 RESID 47 (N): N 128.827 128.827 127.732 1.095 RESID 47 (N): HA 4.697 4.697 4.676 0.021 RESID 47 (N): C 175.433 175.433 174.447 0.986 RESID 47 (N): CA 54.982 54.982 54.611 0.371 RESID 47 (N): CB 38.237 38.237 37.643 0.594 RESID 47 (N): H 9.302 9.302 8.757 0.545 RESID 48 (Q): N 120.952 120.952 123.576 -2.624 RESID 48 (Q): HA 4.307 4.307 4.254 0.053 RESID 48 (Q): C 176.151 176.151 175.340 0.811 RESID 48 (Q): CA 57.832 57.832 56.859 0.973 RESID 48 (Q): CB 29.163 29.163 29.157 0.006 RESID 48 (Q): H 9.139 9.139 8.525 0.614 RESID 49 (C): N 116.176 116.176 117.269 -1.093 RESID 49 (C): HA 5.149 5.149 5.139 0.010 RESID 49 (C): C 175.430 175.430 176.238 -0.808 RESID 49 (C): CA 58.349 58.349 57.810 0.539 RESID 49 (C): CB 32.264 32.264 30.418 1.846 RESID 49 (C): H 8.117 8.117 7.931 0.186 RESID 50 (G): N 111.724 111.724 111.072 0.652 RESID 50 (G): C 173.758 173.758 174.182 -0.424 RESID 50 (G): CA 45.891 45.891 45.447 0.444 RESID 50 (G): H 8.142 8.142 8.561 -0.419 RESID 51 (A): N 126.041 126.041 124.150 1.891 RESID 51 (A): HA 4.087 4.087 4.221 -0.134 RESID 51 (A): C 175.350 175.350 176.582 -1.232 RESID 51 (A): CA 53.505 53.505 51.367 2.138 RESID 51 (A): CB 19.611 19.611 18.767 0.844 RESID 51 (A): H 8.420 8.420 7.488 0.932 RESID 52 (S): N 113.511 113.511 119.203 -5.692 RESID 52 (S): HA 5.255 5.255 4.393 0.862 RESID 52 (S): C 173.002 173.002 173.423 -0.421 RESID 52 (S): CA 56.680 56.680 57.970 -1.290 RESID 52 (S): CB 65.958 65.958 63.576 2.382 RESID 52 (S): H 7.829 7.829 8.099 -0.270 RESID 53 (F): N 117.376 117.376 124.084 -6.708 RESID 53 (F): HA 4.878 4.878 4.813 0.065 RESID 53 (F): C 174.977 174.977 175.931 -0.954 RESID 53 (F): CA 57.556 57.556 56.731 0.825 RESID 53 (F): CB 43.874 43.874 41.938 1.936 RESID 53 (F): H 8.802 8.802 8.023 0.779 RESID 54 (T): N 114.290 114.290 113.210 1.080 RESID 54 (T): HA 4.553 4.553 4.288 0.265 RESID 54 (T): C 174.229 174.229 173.329 0.900 RESID 54 (T): CA 63.789 63.789 61.581 2.208 RESID 54 (T): CB 69.491 69.491 69.195 0.296 RESID 54 (T): H 9.129 9.129 8.325 0.804 RESID 55 (Q): N 117.684 117.684 120.283 -2.599 RESID 55 (Q): HA 4.784 4.784 4.394 0.390 RESID 55 (Q): C 176.124 176.124 176.210 -0.086 RESID 55 (Q): CA 54.065 54.065 54.415 -0.350 RESID 55 (Q): CB 31.444 31.444 30.740 0.704 RESID 55 (Q): H 7.563 7.563 7.898 -0.335 RESID 56 (K): N 127.497 127.497 124.581 2.916 RESID 56 (K): HA 2.791 2.791 4.238 -1.447 RESID 56 (K): C 178.179 178.179 177.861 0.318 RESID 56 (K): CA 59.297 59.297 59.197 0.100 RESID 56 (K): CB 31.734 31.734 32.047 -0.313 RESID 56 (K): H 8.680 8.680 8.772 -0.092 RESID 57 (G): N 105.111 105.111 108.893 -3.782 RESID 57 (G): C 176.204 176.204 175.712 0.492 RESID 57 (G): CA 47.070 47.070 47.277 -0.207 RESID 57 (G): H 8.900 8.900 8.916 -0.016 RESID 58 (N): N 117.732 117.732 119.749 -2.017 RESID 58 (N): HA 4.448 4.448 4.413 0.035 RESID 58 (N): C 177.325 177.325 177.078 0.247 RESID 58 (N): CA 54.912 54.912 54.893 0.019 RESID 58 (N): CB 37.462 37.462 37.579 -0.117 RESID 58 (N): H 6.958 6.958 8.247 -1.289 RESID 59 (L): N 123.027 123.027 122.562 0.465 RESID 59 (L): HA 3.126 3.126 3.863 -0.737 RESID 59 (L): C 177.352 177.352 177.935 -0.583 RESID 59 (L): CA 57.659 57.659 57.809 -0.150 RESID 59 (L): CB 39.910 39.910 41.931 -2.021 RESID 59 (L): H 6.885 6.885 7.592 -0.707 RESID 60 (L): N 117.860 117.860 118.103 -0.243 RESID 60 (L): HA 3.896 3.896 3.907 -0.011 RESID 60 (L): C 179.669 179.669 179.218 0.451 RESID 60 (L): CA 58.138 58.138 57.897 0.241 RESID 60 (L): CB 40.632 40.632 41.357 -0.725 RESID 60 (L): H 8.078 8.078 8.165 -0.087 RESID 61 (R): N 117.382 117.382 119.207 -1.825 RESID 61 (R): HA 3.928 3.928 3.861 0.067 RESID 61 (R): C 177.752 177.752 178.264 -0.512 RESID 61 (R): CA 59.258 59.258 59.619 -0.361 RESID 61 (R): CB 30.346 30.346 29.994 0.353 RESID 61 (R): H 7.414 7.414 7.676 -0.262 RESID 62 (H): N 119.118 119.118 118.761 0.357 RESID 62 (H): HA 4.111 4.111 4.361 -0.250 RESID 62 (H): C 176.978 176.978 177.960 -0.982 RESID 62 (H): CA 59.566 59.566 59.780 -0.214 RESID 62 (H): CB 28.558 28.558 30.225 -1.667 RESID 62 (H): H 7.360 7.360 7.636 -0.276 RESID 63 (I): N 116.662 116.662 116.149 0.513 RESID 63 (I): HA 3.669 3.669 4.287 -0.618 RESID 63 (I): C 178.526 178.526 177.335 1.191 RESID 63 (I): CA 65.875 65.875 64.550 1.325 RESID 63 (I): CB 38.085 38.085 37.876 0.209 RESID 63 (I): H 8.500 8.500 8.531 -0.031 RESID 64 (K): N 119.456 119.456 121.256 -1.800 RESID 64 (K): HA 4.068 4.068 4.060 0.008 RESID 64 (K): C 178.553 178.553 179.066 -0.513 RESID 64 (K): CA 58.667 58.667 59.500 -0.833 RESID 64 (K): CB 32.004 32.004 32.334 -0.330 RESID 64 (K): H 7.174 7.174 7.508 -0.334 RESID 65 (L): N 118.539 118.539 118.464 0.075 RESID 65 (L): HA 4.064 4.064 3.982 0.082 RESID 65 (L): C 178.980 178.980 178.818 0.162 RESID 65 (L): CA 56.607 56.607 57.969 -1.362 RESID 65 (L): CB 40.977 40.977 41.453 -0.476 RESID 65 (L): H 7.744 7.744 7.505 0.239 RESID 66 (H): N 115.422 115.422 116.836 -1.414 RESID 66 (H): HA 4.733 4.733 4.423 0.310 RESID 66 (H): C 175.671 175.671 176.548 -0.877 RESID 66 (H): CA 56.128 56.128 58.599 -2.471 RESID 66 (H): CB 28.573 28.573 29.881 -1.308 RESID 66 (H): H 7.357 7.357 7.495 -0.138 RESID 67 (S): N 115.047 115.047 115.407 -0.360 RESID 67 (S): HA 4.459 4.459 4.431 0.028 RESID 67 (S): C 175.003 175.003 174.180 0.823 RESID 67 (S): CA 59.246 59.246 58.687 0.559 RESID 67 (S): CB 63.693 63.693 61.656 2.037 RESID 67 (S): H 7.859 7.859 7.815 0.044 RESID 68 (G): N 110.437 110.437 112.486 -2.049 RESID 68 (G): C 173.812 173.812 173.782 0.030 RESID 68 (G): CA 45.307 45.307 45.200 0.107 RESID 68 (G): H 8.281 8.281 8.237 0.044 RESID 69 (E): N 120.321 120.321 116.190 4.131 RESID 69 (E): HA 4.280 4.280 4.086 0.194 RESID 69 (E): C 176.124 176.124 175.635 0.489 RESID 69 (E): CA 56.393 56.393 56.741 -0.348 RESID 69 (E): CB 30.396 30.396 28.938 1.458 RESID 69 (E): H 8.069 8.069 8.031 0.038 RESID 70 (K): N 123.278 123.278 125.835 -2.557 RESID 70 (K): HA 4.594 4.594 4.649 -0.055 RESID 70 (K): CA 54.065 54.065 53.075 0.990 RESID 70 (K): CB 32.557 32.557 33.109 -0.552 RESID 70 (K): H 8.349 8.349 8.164 0.185 RESID 71 (P): HA 4.391 4.391 4.708 -0.317 RESID 71 (P): C 176.178 176.178 176.889 -0.711 RESID 71 (P): CA 63.143 63.143 62.592 0.551 RESID 71 (P): CB 31.837 31.837 32.321 -0.484 RESID 72 (F): N 120.324 120.324 117.250 3.074 RESID 72 (F): HA 4.606 4.606 4.462 0.144 RESID 72 (F): C 174.546 174.546 175.448 -0.902 RESID 72 (F): CA 57.543 57.543 58.556 -1.014 RESID 72 (F): CB 39.501 39.501 38.607 0.894 RESID 72 (F): H 8.177 8.177 8.342 -0.165 N HA C CA CB H RESID 13 (N): 2.287 -0.429 0.676 1.518 1.281 -0.570 RESID 14 (G): 5.353 ----- -0.393 0.294 ----- 0.108 RESID 15 (K): -0.443 -0.299 -0.205 0.856 -0.379 0.228 RESID 16 (L): -1.282 0.111 -2.291 -0.029 0.205 0.568 RESID 17 (K): -3.543 0.143 0.673 -1.086 1.475 -0.311 RESID 18 (C): 7.450 -0.498 3.118 2.259 0.314 0.722 RESID 19 (D): 8.526 -0.538 1.040 1.211 -2.119 0.672 RESID 20 (V): 0.206 -0.471 2.839 3.082 -0.115 0.538 RESID 21 (C): -9.370 0.126 2.299 -0.809 3.481 -0.306 RESID 22 (G): 0.319 ----- 0.717 1.098 ----- -0.819 RESID 23 (M): 0.848 -0.599 0.691 2.287 -0.042 0.190 RESID 24 (V): 4.264 -0.146 0.551 1.236 -1.305 0.070 RESID 25 (C): 3.736 0.015 -0.339 -1.482 3.237 0.360 RESID 26 (I): -4.634 -0.230 0.652 0.397 -1.839 -0.007 RESID 27 (G): -5.890 ----- ----- -0.436 ----- -0.950 RESID 28 (P): ----- -0.396 1.416 3.046 -1.224 ----- RESID 29 (N): -0.368 0.057 -0.220 1.852 -0.801 0.043 RESID 30 (V): 0.039 -0.012 1.995 0.720 0.122 -0.621 RESID 31 (L): 1.860 0.458 -1.481 0.749 -0.257 0.312 RESID 32 (M): -1.926 -0.039 0.516 -0.003 -0.628 0.414 RESID 33 (V): 1.284 -0.151 2.316 1.506 0.005 -0.379 RESID 34 (H): 0.910 -0.055 1.116 -0.628 -1.916 0.826 RESID 35 (K): 1.043 -0.691 -0.028 2.216 -1.077 1.196 RESID 36 (R): -1.750 -0.066 -0.181 -0.471 -0.763 -0.379 RESID 37 (S): 1.284 -0.026 -0.136 0.149 -1.839 -0.178 RESID 38 (H): -0.824 0.219 1.540 -0.499 -2.284 -0.512 RESID 39 (T): -3.836 -0.299 1.388 1.535 -0.230 -0.386 RESID 40 (G): 2.046 ----- 0.907 0.075 ----- 0.120 RESID 41 (E): -1.366 -0.067 -0.034 0.287 2.042 -0.548 RESID 42 (R): -1.825 0.001 ----- -1.424 -0.200 0.535 RESID 43 (P): ----- -0.015 0.248 -0.079 0.594 ----- RESID 44 (F): 0.716 0.297 -1.112 -0.611 1.503 -0.220 RESID 45 (H): 5.857 0.328 -2.039 0.678 1.363 1.549 RESID 46 (C): 3.034 0.082 1.945 0.158 3.765 0.591 RESID 47 (N): 1.095 0.021 0.986 0.371 0.594 0.545 RESID 48 (Q): -2.624 0.053 0.811 0.973 0.006 0.614 RESID 49 (C): -1.093 0.010 -0.808 0.539 1.846 0.186 RESID 50 (G): 0.652 ----- -0.424 0.444 ----- -0.419 RESID 51 (A): 1.891 -0.134 -1.232 2.138 0.844 0.932 RESID 52 (S): -5.692 0.862 -0.421 -1.290 2.382 -0.270 RESID 53 (F): -6.708 0.065 -0.954 0.825 1.936 0.779 RESID 54 (T): 1.080 0.265 0.900 2.208 0.296 0.804 RESID 55 (Q): -2.599 0.390 -0.086 -0.350 0.704 -0.335 RESID 56 (K): 2.916 -1.447 0.318 0.100 -0.313 -0.092 RESID 57 (G): -3.782 ----- 0.492 -0.207 ----- -0.016 RESID 58 (N): -2.017 0.035 0.247 0.019 -0.117 -1.289 RESID 59 (L): 0.465 -0.737 -0.583 -0.150 -2.021 -0.707 RESID 60 (L): -0.243 -0.011 0.451 0.241 -0.725 -0.087 RESID 61 (R): -1.825 0.067 -0.512 -0.361 0.353 -0.262 RESID 62 (H): 0.357 -0.250 -0.982 -0.214 -1.667 -0.276 RESID 63 (I): 0.513 -0.618 1.191 1.325 0.209 -0.031 RESID 64 (K): -1.800 0.008 -0.513 -0.833 -0.330 -0.334 RESID 65 (L): 0.075 0.082 0.162 -1.362 -0.476 0.239 RESID 66 (H): -1.414 0.310 -0.877 -2.471 -1.308 -0.138 RESID 67 (S): -0.360 0.028 0.823 0.559 2.037 0.044 RESID 68 (G): -2.049 ----- 0.030 0.107 ----- 0.044 RESID 69 (E): 4.131 0.194 0.489 -0.348 1.458 0.038 RESID 70 (K): -2.557 -0.055 ----- 0.990 -0.552 0.185 RESID 71 (P): ----- -0.317 -0.711 0.551 -0.484 ----- RESID 72 (F): 3.074 0.144 -0.902 -1.014 0.894 -0.165 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 57 Average Difference: 0.079 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 61 Average Difference: 0.066 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 58 Average Difference: -0.272 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 61 Average Difference: -0.381 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.416 ppm Count: 54 Average Difference: -0.162 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 57 Average Difference: -0.050 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.380 -0.120 RESID 12 (P): C 175.377 175.377 175.783 -0.406 RESID 12 (P): CA 63.385 63.385 63.139 0.246 RESID 12 (P): CB 32.069 32.069 32.051 0.018 RESID 13 (N): N 123.885 123.885 120.906 2.979 RESID 13 (N): HA 4.464 4.464 4.916 -0.452 RESID 13 (N): C 176.178 176.178 174.654 1.524 RESID 13 (N): CA 54.834 54.834 52.879 1.955 RESID 13 (N): CB 41.005 41.005 39.882 1.123 RESID 13 (N): H 8.001 8.001 8.501 -0.500 RESID 14 (G): N 113.831 113.831 110.043 3.788 RESID 14 (G): C 174.152 174.152 174.034 0.118 RESID 14 (G): CA 45.365 45.365 45.395 -0.030 RESID 14 (G): H 8.367 8.367 8.421 -0.054 RESID 15 (K): N 119.903 119.903 124.964 -5.061 RESID 15 (K): HA 4.297 4.297 4.460 -0.163 RESID 15 (K): C 176.217 176.217 175.795 0.422 RESID 15 (K): CA 56.921 56.921 55.598 1.323 RESID 15 (K): CB 32.804 32.804 32.149 0.655 RESID 15 (K): H 8.200 8.200 8.394 -0.194 RESID 16 (L): N 122.670 122.670 123.612 -0.942 RESID 16 (L): HA 4.454 4.454 4.665 -0.211 RESID 16 (L): C 173.805 173.805 176.394 -2.589 RESID 16 (L): CA 55.080 55.080 54.580 0.500 RESID 16 (L): CB 41.852 41.852 41.233 0.619 RESID 16 (L): H 8.394 8.394 8.023 0.371 RESID 17 (K): N 120.445 120.445 125.492 -5.047 RESID 17 (K): HA 4.877 4.877 4.578 0.299 RESID 17 (K): C 175.777 175.777 174.473 1.304 RESID 17 (K): CA 54.489 54.489 55.655 -1.166 RESID 17 (K): CB 35.154 35.154 34.318 0.836 RESID 17 (K): H 8.026 8.026 8.722 -0.696 RESID 18 (C): N 127.176 127.176 118.633 8.543 RESID 18 (C): HA 4.227 4.227 5.161 -0.934 RESID 18 (C): C 176.551 176.551 172.972 3.579 RESID 18 (C): CA 60.677 60.677 58.835 1.842 RESID 18 (C): CB 29.821 29.821 29.320 0.501 RESID 18 (C): H 9.071 9.071 9.111 -0.040 RESID 19 (D): N 130.419 130.419 123.278 7.141 RESID 19 (D): HA 4.364 4.364 4.814 -0.450 RESID 19 (D): C 175.433 175.433 174.393 1.040 RESID 19 (D): CA 55.671 55.671 54.114 1.557 RESID 19 (D): CB 39.613 39.613 42.328 -2.715 RESID 19 (D): H 9.137 9.137 8.471 0.666 RESID 20 (V): N 123.067 123.067 121.962 1.105 RESID 20 (V): HA 3.822 3.822 4.547 -0.725 RESID 20 (V): C 177.009 177.009 174.758 2.251 RESID 20 (V): CA 65.362 65.362 61.284 4.078 RESID 20 (V): CB 32.970 32.970 32.878 0.092 RESID 20 (V): H 9.022 9.022 8.487 0.535 RESID 21 (C): N 115.484 115.484 124.002 -8.518 RESID 21 (C): HA 5.115 5.115 4.899 0.216 RESID 21 (C): C 176.178 176.178 174.178 2.000 RESID 21 (C): CA 58.067 58.067 58.232 -0.165 RESID 21 (C): CB 33.096 33.096 30.246 2.850 RESID 21 (C): H 8.092 8.092 8.418 -0.326 RESID 22 (G): N 113.222 113.222 110.645 2.577 RESID 22 (G): C 173.028 173.028 174.201 -1.173 RESID 22 (G): CA 45.741 45.741 44.931 0.810 RESID 22 (G): H 7.931 7.931 8.748 -0.817 RESID 23 (M): N 122.930 122.930 123.134 -0.204 RESID 23 (M): HA 4.075 4.075 4.619 -0.544 RESID 23 (M): C 174.950 174.950 175.515 -0.565 RESID 23 (M): CA 57.226 57.226 55.542 1.684 RESID 23 (M): CB 33.750 33.750 33.895 -0.145 RESID 23 (M): H 8.276 8.276 8.001 0.275 RESID 24 (V): N 126.800 126.800 122.941 3.859 RESID 24 (V): HA 4.330 4.330 4.398 -0.068 RESID 24 (V): C 176.124 176.124 174.765 1.359 RESID 24 (V): CA 62.581 62.581 61.742 0.839 RESID 24 (V): CB 31.843 31.843 33.239 -1.396 RESID 24 (V): H 8.466 8.466 8.519 -0.053 RESID 25 (C): N 125.377 125.377 127.162 -1.785 RESID 25 (C): HA 4.729 4.729 4.593 0.136 RESID 25 (C): C 173.829 173.829 173.632 0.197 RESID 25 (C): CA 57.510 57.510 58.599 -1.089 RESID 25 (C): CB 31.649 31.649 27.350 4.299 RESID 25 (C): H 8.720 8.720 8.555 0.165 RESID 26 (I): N 119.435 119.435 125.156 -5.721 RESID 26 (I): HA 4.170 4.170 4.407 -0.237 RESID 26 (I): C 175.334 175.334 175.868 -0.534 RESID 26 (I): CA 61.946 61.946 61.283 0.663 RESID 26 (I): CB 37.870 37.870 38.866 -0.996 RESID 26 (I): H 8.407 8.407 8.263 0.144 RESID 27 (G): N 109.455 109.455 115.143 -5.688 RESID 27 (G): CA 44.598 44.598 44.855 -0.257 RESID 27 (G): H 7.444 7.444 8.453 -1.009 RESID 28 (P): HA 4.180 4.180 4.597 -0.417 RESID 28 (P): C 178.526 178.526 177.452 1.074 RESID 28 (P): CA 65.014 65.014 61.943 3.071 RESID 28 (P): CB 31.748 31.748 32.365 -0.617 RESID 29 (N): N 118.871 118.871 119.189 -0.318 RESID 29 (N): HA 4.574 4.574 4.692 -0.118 RESID 29 (N): C 176.925 176.925 175.796 1.129 RESID 29 (N): CA 56.454 56.454 52.734 3.720 RESID 29 (N): CB 37.481 37.481 36.423 1.058 RESID 29 (N): H 8.722 8.722 8.731 -0.009 RESID 30 (V): N 120.904 120.904 117.435 3.469 RESID 30 (V): HA 3.717 3.717 3.740 -0.023 RESID 30 (V): C 178.526 178.526 177.324 1.202 RESID 30 (V): CA 65.881 65.881 65.146 0.735 RESID 30 (V): CB 31.840 31.840 31.366 0.475 RESID 30 (V): H 7.475 7.475 7.462 0.013 RESID 31 (L): N 120.665 120.665 120.702 -0.037 RESID 31 (L): HA 4.467 4.467 4.088 0.379 RESID 31 (L): C 177.379 177.379 178.356 -0.977 RESID 31 (L): CA 58.102 58.102 57.941 0.161 RESID 31 (L): CB 41.367 41.367 41.815 -0.448 RESID 31 (L): H 7.853 7.853 7.883 -0.030 RESID 32 (M): N 117.671 117.671 118.347 -0.676 RESID 32 (M): HA 4.099 4.099 4.145 -0.046 RESID 32 (M): C 178.927 178.927 178.383 0.544 RESID 32 (M): CA 59.015 59.015 58.843 0.172 RESID 32 (M): CB 32.105 32.105 32.391 -0.286 RESID 32 (M): H 7.974 7.974 7.615 0.359 RESID 33 (V): N 119.384 119.384 118.453 0.931 RESID 33 (V): HA 3.542 3.542 3.670 -0.128 RESID 33 (V): C 179.275 179.275 178.178 1.097 RESID 33 (V): CA 66.653 66.653 66.617 0.036 RESID 33 (V): CB 31.815 31.815 30.677 1.138 RESID 33 (V): H 7.747 7.747 7.793 -0.046 RESID 34 (H): N 120.938 120.938 119.375 1.563 RESID 34 (H): HA 4.220 4.220 4.358 -0.138 RESID 34 (H): C 178.486 178.486 177.560 0.926 RESID 34 (H): CA 59.798 59.798 59.788 0.010 RESID 34 (H): CB 28.036 28.036 30.293 -2.257 RESID 34 (H): H 8.664 8.664 8.061 0.603 RESID 35 (K): N 119.725 119.725 120.567 -0.842 RESID 35 (K): HA 3.716 3.716 4.084 -0.368 RESID 35 (K): C 178.526 178.526 178.922 -0.396 RESID 35 (K): CA 60.666 60.666 59.389 1.276 RESID 35 (K): CB 31.428 31.428 32.149 -0.721 RESID 35 (K): H 9.034 9.034 8.205 0.829 RESID 36 (R): N 118.491 118.491 119.194 -0.703 RESID 36 (R): HA 4.149 4.149 4.131 0.018 RESID 36 (R): C 177.752 177.752 178.917 -1.165 RESID 36 (R): CA 58.107 58.107 59.246 -1.139 RESID 36 (R): CB 29.714 29.714 29.904 -0.189 RESID 36 (R): H 7.458 7.458 8.039 -0.581 RESID 37 (S): N 113.811 113.811 113.192 0.619 RESID 37 (S): HA 4.202 4.202 4.190 0.012 RESID 37 (S): C 174.576 174.576 175.331 -0.755 RESID 37 (S): CA 60.412 60.412 60.568 -0.156 RESID 37 (S): CB 62.129 62.129 63.002 -0.873 RESID 37 (S): H 7.771 7.771 7.857 -0.086 RESID 38 (H): N 118.829 118.829 119.323 -0.494 RESID 38 (H): HA 4.994 4.994 4.386 0.608 RESID 38 (H): C 174.977 174.977 175.827 -0.850 RESID 38 (H): CA 54.798 54.798 57.849 -3.051 RESID 38 (H): CB 28.317 28.317 30.499 -2.182 RESID 38 (H): H 7.265 7.265 7.549 -0.284 RESID 39 (T): N 113.289 113.289 114.659 -1.370 RESID 39 (T): HA 4.353 4.353 4.164 0.189 RESID 39 (T): C 174.977 174.977 175.784 -0.807 RESID 39 (T): CA 62.252 62.252 62.587 -0.335 RESID 39 (T): CB 69.773 69.773 67.882 1.891 RESID 39 (T): H 7.814 7.814 7.670 0.144 RESID 40 (G): N 110.879 110.879 114.642 -3.763 RESID 40 (G): C 173.802 173.802 173.335 0.467 RESID 40 (G): CA 45.173 45.173 44.460 0.713 RESID 40 (G): H 8.425 8.425 8.553 -0.128 RESID 41 (E): N 120.081 120.081 122.985 -2.904 RESID 41 (E): HA 4.222 4.222 4.280 -0.058 RESID 41 (E): C 176.151 176.151 176.073 0.078 RESID 41 (E): CA 56.710 56.710 55.145 1.565 RESID 41 (E): CB 30.550 30.550 29.922 0.628 RESID 41 (E): H 8.127 8.127 7.665 0.462 RESID 42 (R): N 121.379 121.379 128.084 -6.705 RESID 42 (R): HA 4.530 4.530 4.416 0.114 RESID 42 (R): CA 53.378 53.378 54.400 -1.022 RESID 42 (R): CB 30.025 30.025 29.582 0.443 RESID 42 (R): H 8.370 8.370 8.128 0.242 RESID 43 (P): HA 4.260 4.260 4.113 0.147 RESID 43 (P): C 176.151 176.151 176.207 -0.056 RESID 43 (P): CA 63.652 63.652 62.837 0.815 RESID 43 (P): CB 32.069 32.069 32.217 -0.148 RESID 44 (F): N 116.589 116.589 121.904 -5.315 RESID 44 (F): HA 4.845 4.845 4.285 0.560 RESID 44 (F): C 174.603 174.603 175.000 -0.397 RESID 44 (F): CA 57.080 57.080 58.715 -1.635 RESID 44 (F): CB 39.654 39.654 37.823 1.831 RESID 44 (F): H 7.659 7.659 8.575 -0.916 RESID 45 (H): N 121.791 121.791 118.644 3.147 RESID 45 (H): HA 5.291 5.291 5.020 0.271 RESID 45 (H): C 172.655 172.655 173.702 -1.047 RESID 45 (H): CA 54.560 54.560 54.045 0.515 RESID 45 (H): CB 31.774 31.774 32.058 -0.284 RESID 45 (H): H 9.070 9.070 7.683 1.387 RESID 46 (C): N 125.392 125.392 124.855 0.537 RESID 46 (C): HA 4.542 4.542 4.650 -0.108 RESID 46 (C): C 176.525 176.525 175.712 0.813 RESID 46 (C): CA 59.233 59.233 57.111 2.122 RESID 46 (C): CB 29.948 29.948 25.881 4.067 RESID 46 (C): H 9.189 9.189 8.710 0.479 RESID 47 (N): N 128.827 128.827 125.515 3.312 RESID 47 (N): HA 4.697 4.697 4.479 0.218 RESID 47 (N): C 175.433 175.433 176.333 -0.900 RESID 47 (N): CA 54.982 54.982 55.641 -0.659 RESID 47 (N): CB 38.237 38.237 38.179 0.058 RESID 47 (N): H 9.302 9.302 8.561 0.741 RESID 48 (Q): N 120.952 120.952 118.353 2.599 RESID 48 (Q): HA 4.307 4.307 4.325 -0.018 RESID 48 (Q): C 176.151 176.151 176.343 -0.192 RESID 48 (Q): CA 57.832 57.832 57.808 0.024 RESID 48 (Q): CB 29.163 29.163 28.741 0.422 RESID 48 (Q): H 9.139 9.139 8.478 0.661 RESID 49 (C): N 116.176 116.176 115.318 0.858 RESID 49 (C): HA 5.149 5.149 4.890 0.259 RESID 49 (C): C 175.430 175.430 175.935 -0.505 RESID 49 (C): CA 58.349 58.349 59.359 -1.010 RESID 49 (C): CB 32.264 32.264 29.948 2.316 RESID 49 (C): H 8.117 8.117 7.789 0.328 RESID 50 (G): N 111.724 111.724 107.955 3.769 RESID 50 (G): C 173.758 173.758 173.778 -0.020 RESID 50 (G): CA 45.891 45.891 45.209 0.682 RESID 50 (G): H 8.142 8.142 8.068 0.074 RESID 51 (A): N 126.041 126.041 123.893 2.148 RESID 51 (A): HA 4.087 4.087 4.180 -0.093 RESID 51 (A): C 175.350 175.350 175.804 -0.454 RESID 51 (A): CA 53.505 53.505 51.078 2.427 RESID 51 (A): CB 19.611 19.611 18.512 1.099 RESID 51 (A): H 8.420 8.420 7.544 0.876 RESID 52 (S): N 113.511 113.511 117.456 -3.945 RESID 52 (S): HA 5.255 5.255 4.337 0.918 RESID 52 (S): C 173.002 173.002 173.540 -0.538 RESID 52 (S): CA 56.680 56.680 57.861 -1.181 RESID 52 (S): CB 65.958 65.958 63.586 2.372 RESID 52 (S): H 7.829 7.829 8.070 -0.241 RESID 53 (F): N 117.376 117.376 126.550 -9.174 RESID 53 (F): HA 4.878 4.878 4.874 0.004 RESID 53 (F): C 174.977 174.977 175.626 -0.649 RESID 53 (F): CA 57.556 57.556 56.867 0.688 RESID 53 (F): CB 43.874 43.874 40.820 3.054 RESID 53 (F): H 8.802 8.802 8.479 0.323 RESID 54 (T): N 114.290 114.290 111.639 2.651 RESID 54 (T): HA 4.553 4.553 4.484 0.069 RESID 54 (T): C 174.229 174.229 174.178 0.051 RESID 54 (T): CA 63.789 63.789 62.494 1.295 RESID 54 (T): CB 69.491 69.491 69.818 -0.327 RESID 54 (T): H 9.129 9.129 8.320 0.809 RESID 55 (Q): N 117.684 117.684 121.501 -3.817 RESID 55 (Q): HA 4.784 4.784 4.581 0.203 RESID 55 (Q): C 176.124 176.124 176.485 -0.361 RESID 55 (Q): CA 54.065 54.065 54.872 -0.807 RESID 55 (Q): CB 31.444 31.444 29.758 1.686 RESID 55 (Q): H 7.563 7.563 8.333 -0.770 RESID 56 (K): N 127.497 127.497 123.744 3.753 RESID 56 (K): HA 2.791 2.791 3.306 -0.515 RESID 56 (K): C 178.179 178.179 177.565 0.614 RESID 56 (K): CA 59.297 59.297 58.707 0.590 RESID 56 (K): CB 31.734 31.734 31.074 0.660 RESID 56 (K): H 8.680 8.680 8.357 0.323 RESID 57 (G): N 105.111 105.111 106.880 -1.769 RESID 57 (G): C 176.204 176.204 175.965 0.239 RESID 57 (G): CA 47.070 47.070 46.665 0.405 RESID 57 (G): H 8.900 8.900 8.708 0.192 RESID 58 (N): N 117.732 117.732 120.158 -2.426 RESID 58 (N): HA 4.448 4.448 4.351 0.097 RESID 58 (N): C 177.325 177.325 176.716 0.609 RESID 58 (N): CA 54.912 54.912 55.819 -0.907 RESID 58 (N): CB 37.462 37.462 37.997 -0.535 RESID 58 (N): H 6.958 6.958 7.335 -0.377 RESID 59 (L): N 123.027 123.027 121.750 1.277 RESID 59 (L): HA 3.126 3.126 3.640 -0.514 RESID 59 (L): C 177.352 177.352 177.765 -0.413 RESID 59 (L): CA 57.659 57.659 57.345 0.314 RESID 59 (L): CB 39.910 39.910 41.881 -1.971 RESID 59 (L): H 6.885 6.885 7.125 -0.240 RESID 60 (L): N 117.860 117.860 118.184 -0.324 RESID 60 (L): HA 3.896 3.896 3.814 0.082 RESID 60 (L): C 179.669 179.669 178.810 0.859 RESID 60 (L): CA 58.138 58.138 58.204 -0.066 RESID 60 (L): CB 40.632 40.632 41.367 -0.735 RESID 60 (L): H 8.078 8.078 8.546 -0.468 RESID 61 (R): N 117.382 117.382 117.443 -0.061 RESID 61 (R): HA 3.928 3.928 3.923 0.005 RESID 61 (R): C 177.752 177.752 178.450 -0.698 RESID 61 (R): CA 59.258 59.258 58.819 0.439 RESID 61 (R): CB 30.346 30.346 29.569 0.777 RESID 61 (R): H 7.414 7.414 7.438 -0.024 RESID 62 (H): N 119.118 119.118 120.031 -0.913 RESID 62 (H): HA 4.111 4.111 4.427 -0.316 RESID 62 (H): C 176.978 176.978 178.053 -1.075 RESID 62 (H): CA 59.566 59.566 59.441 0.125 RESID 62 (H): CB 28.558 28.558 30.372 -1.814 RESID 62 (H): H 7.360 7.360 7.398 -0.038 RESID 63 (I): N 116.662 116.662 116.289 0.373 RESID 63 (I): HA 3.669 3.669 3.972 -0.303 RESID 63 (I): C 178.526 178.526 177.366 1.160 RESID 63 (I): CA 65.875 65.875 64.106 1.769 RESID 63 (I): CB 38.085 38.085 37.593 0.492 RESID 63 (I): H 8.500 8.500 8.333 0.167 RESID 64 (K): N 119.456 119.456 121.079 -1.623 RESID 64 (K): HA 4.068 4.068 4.066 0.002 RESID 64 (K): C 178.553 178.553 179.492 -0.939 RESID 64 (K): CA 58.667 58.667 59.379 -0.712 RESID 64 (K): CB 32.004 32.004 31.931 0.073 RESID 64 (K): H 7.174 7.174 7.788 -0.614 RESID 65 (L): N 118.539 118.539 118.372 0.167 RESID 65 (L): HA 4.064 4.064 4.118 -0.054 RESID 65 (L): C 178.980 178.980 179.135 -0.155 RESID 65 (L): CA 56.607 56.607 57.269 -0.662 RESID 65 (L): CB 40.977 40.977 41.655 -0.678 RESID 65 (L): H 7.744 7.744 7.625 0.119 RESID 66 (H): N 115.422 115.422 116.623 -1.201 RESID 66 (H): HA 4.733 4.733 4.442 0.291 RESID 66 (H): C 175.671 175.671 175.978 -0.307 RESID 66 (H): CA 56.128 56.128 58.034 -1.906 RESID 66 (H): CB 28.573 28.573 29.891 -1.318 RESID 66 (H): H 7.357 7.357 7.839 -0.482 RESID 67 (S): N 115.047 115.047 113.311 1.736 RESID 67 (S): HA 4.459 4.459 4.493 -0.034 RESID 67 (S): C 175.003 175.003 174.005 0.998 RESID 67 (S): CA 59.246 59.246 58.524 0.722 RESID 67 (S): CB 63.693 63.693 63.605 0.088 RESID 67 (S): H 7.859 7.859 7.748 0.111 RESID 68 (G): N 110.437 110.437 109.986 0.451 RESID 68 (G): C 173.812 173.812 173.116 0.696 RESID 68 (G): CA 45.307 45.307 44.901 0.406 RESID 68 (G): H 8.281 8.281 7.433 0.848 RESID 69 (E): N 120.321 120.321 123.607 -3.286 RESID 69 (E): HA 4.280 4.280 4.377 -0.097 RESID 69 (E): C 176.124 176.124 176.258 -0.134 RESID 69 (E): CA 56.393 56.393 56.411 -0.018 RESID 69 (E): CB 30.396 30.396 27.932 2.464 RESID 69 (E): H 8.069 8.069 8.540 -0.471 RESID 70 (K): N 123.278 123.278 124.706 -1.428 RESID 70 (K): HA 4.594 4.594 4.642 -0.048 RESID 70 (K): CA 54.065 54.065 53.580 0.485 RESID 70 (K): CB 32.557 32.557 32.943 -0.386 RESID 70 (K): H 8.349 8.349 7.998 0.351 RESID 71 (P): HA 4.391 4.391 4.326 0.065 RESID 71 (P): C 176.178 176.178 176.461 -0.283 RESID 71 (P): CA 63.143 63.143 63.059 0.084 RESID 71 (P): CB 31.837 31.837 31.660 0.177 RESID 72 (F): N 120.324 120.324 125.434 -5.110 RESID 72 (F): HA 4.606 4.606 4.334 0.272 RESID 72 (F): C 174.546 174.546 176.103 -1.557 RESID 72 (F): CA 57.543 57.543 59.614 -2.071 RESID 72 (F): CB 39.501 39.501 39.573 -0.072 RESID 72 (F): H 8.177 8.177 8.386 -0.209 N HA C CA CB H RESID 13 (N): 2.979 -0.452 1.524 1.955 1.123 -0.500 RESID 14 (G): 3.788 ----- 0.118 -0.030 ----- -0.054 RESID 15 (K): -5.061 -0.163 0.422 1.323 0.655 -0.194 RESID 16 (L): -0.942 -0.211 -2.589 0.500 0.619 0.371 RESID 17 (K): -5.047 0.299 1.304 -1.166 0.836 -0.696 RESID 18 (C): 8.543 -0.934 3.579 1.842 0.501 -0.040 RESID 19 (D): 7.141 -0.450 1.040 1.557 -2.715 0.666 RESID 20 (V): 1.105 -0.725 2.251 4.078 0.092 0.535 RESID 21 (C): -8.518 0.216 2.000 -0.165 2.850 -0.326 RESID 22 (G): 2.577 ----- -1.173 0.810 ----- -0.817 RESID 23 (M): -0.204 -0.544 -0.565 1.684 -0.145 0.275 RESID 24 (V): 3.859 -0.068 1.359 0.839 -1.396 -0.053 RESID 25 (C): -1.785 0.136 0.197 -1.089 4.299 0.165 RESID 26 (I): -5.721 -0.237 -0.534 0.663 -0.996 0.144 RESID 27 (G): -5.688 ----- ----- -0.257 ----- -1.009 RESID 28 (P): ----- -0.417 1.074 3.071 -0.617 ----- RESID 29 (N): -0.318 -0.118 1.129 3.720 1.058 -0.009 RESID 30 (V): 3.469 -0.023 1.202 0.735 0.475 0.013 RESID 31 (L): -0.037 0.379 -0.977 0.161 -0.448 -0.030 RESID 32 (M): -0.676 -0.046 0.544 0.172 -0.286 0.359 RESID 33 (V): 0.931 -0.128 1.097 0.036 1.138 -0.046 RESID 34 (H): 1.563 -0.138 0.926 0.010 -2.257 0.603 RESID 35 (K): -0.842 -0.368 -0.396 1.276 -0.721 0.829 RESID 36 (R): -0.703 0.018 -1.165 -1.139 -0.189 -0.581 RESID 37 (S): 0.619 0.012 -0.755 -0.156 -0.873 -0.086 RESID 38 (H): -0.494 0.608 -0.850 -3.051 -2.182 -0.284 RESID 39 (T): -1.370 0.189 -0.807 -0.335 1.891 0.144 RESID 40 (G): -3.763 ----- 0.467 0.713 ----- -0.128 RESID 41 (E): -2.904 -0.058 0.078 1.565 0.628 0.462 RESID 42 (R): -6.705 0.114 ----- -1.022 0.443 0.242 RESID 43 (P): ----- 0.147 -0.056 0.815 -0.148 ----- RESID 44 (F): -5.315 0.560 -0.397 -1.635 1.831 -0.916 RESID 45 (H): 3.147 0.271 -1.047 0.515 -0.284 1.387 RESID 46 (C): 0.537 -0.108 0.813 2.122 4.067 0.479 RESID 47 (N): 3.312 0.218 -0.900 -0.659 0.058 0.741 RESID 48 (Q): 2.599 -0.018 -0.192 0.024 0.422 0.661 RESID 49 (C): 0.858 0.259 -0.505 -1.010 2.316 0.328 RESID 50 (G): 3.769 ----- -0.020 0.682 ----- 0.074 RESID 51 (A): 2.148 -0.093 -0.454 2.427 1.099 0.876 RESID 52 (S): -3.945 0.918 -0.538 -1.181 2.372 -0.241 RESID 53 (F): -9.174 0.004 -0.649 0.688 3.054 0.323 RESID 54 (T): 2.651 0.069 0.051 1.295 -0.327 0.809 RESID 55 (Q): -3.817 0.203 -0.361 -0.807 1.686 -0.770 RESID 56 (K): 3.753 -0.515 0.614 0.590 0.660 0.323 RESID 57 (G): -1.769 ----- 0.239 0.405 ----- 0.192 RESID 58 (N): -2.426 0.097 0.609 -0.907 -0.535 -0.377 RESID 59 (L): 1.277 -0.514 -0.413 0.314 -1.971 -0.240 RESID 60 (L): -0.324 0.082 0.859 -0.066 -0.735 -0.468 RESID 61 (R): -0.061 0.005 -0.698 0.439 0.777 -0.024 RESID 62 (H): -0.913 -0.316 -1.075 0.125 -1.814 -0.038 RESID 63 (I): 0.373 -0.303 1.160 1.769 0.492 0.167 RESID 64 (K): -1.623 0.002 -0.939 -0.712 0.073 -0.614 RESID 65 (L): 0.167 -0.054 -0.155 -0.662 -0.678 0.119 RESID 66 (H): -1.201 0.291 -0.307 -1.906 -1.318 -0.482 RESID 67 (S): 1.736 -0.034 0.998 0.722 0.088 0.111 RESID 68 (G): 0.451 ----- 0.696 0.406 ----- 0.848 RESID 69 (E): -3.286 -0.097 -0.134 -0.018 2.464 -0.471 RESID 70 (K): -1.428 -0.048 ----- 0.485 -0.386 0.351 RESID 71 (P): ----- 0.065 -0.283 0.084 0.177 ----- RESID 72 (F): -5.110 0.272 -1.557 -2.071 -0.072 -0.209 DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 57 Average Difference: 0.488 +/- 3.549 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 61 Average Difference: 0.004 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 58 Average Difference: -0.094 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 61 Average Difference: -0.341 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.497 ppm Count: 54 Average Difference: -0.318 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 57 Average Difference: -0.051 +/- 0.499 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.419 -0.159 RESID 12 (P): C 175.377 175.377 175.768 -0.391 RESID 12 (P): CA 63.385 63.385 63.115 0.270 RESID 12 (P): CB 32.069 32.069 30.026 2.043 RESID 13 (N): N 123.885 123.885 122.322 1.563 RESID 13 (N): HA 4.464 4.464 4.901 -0.437 RESID 13 (N): C 176.178 176.178 175.043 1.135 RESID 13 (N): CA 54.834 54.834 53.442 1.392 RESID 13 (N): CB 41.005 41.005 39.829 1.176 RESID 13 (N): H 8.001 8.001 8.385 -0.384 RESID 14 (G): N 113.831 113.831 110.937 2.894 RESID 14 (G): C 174.152 174.152 174.906 -0.754 RESID 14 (G): CA 45.365 45.365 45.547 -0.182 RESID 14 (G): H 8.367 8.367 8.445 -0.078 RESID 15 (K): N 119.903 119.903 120.943 -1.040 RESID 15 (K): HA 4.297 4.297 4.451 -0.154 RESID 15 (K): C 176.217 176.217 177.109 -0.892 RESID 15 (K): CA 56.921 56.921 56.010 0.911 RESID 15 (K): CB 32.804 32.804 32.534 0.270 RESID 15 (K): H 8.200 8.200 8.107 0.093 RESID 16 (L): N 122.670 122.670 120.655 2.015 RESID 16 (L): HA 4.454 4.454 4.314 0.140 RESID 16 (L): C 173.805 173.805 176.109 -2.304 RESID 16 (L): CA 55.080 55.080 55.426 -0.346 RESID 16 (L): CB 41.852 41.852 41.974 -0.122 RESID 16 (L): H 8.394 8.394 7.584 0.810 RESID 17 (K): N 120.445 120.445 126.172 -5.727 RESID 17 (K): HA 4.877 4.877 4.653 0.224 RESID 17 (K): C 175.777 175.777 175.110 0.667 RESID 17 (K): CA 54.489 54.489 55.310 -0.822 RESID 17 (K): CB 35.154 35.154 34.336 0.818 RESID 17 (K): H 8.026 8.026 8.389 -0.363 RESID 18 (C): N 127.176 127.176 122.664 4.512 RESID 18 (C): HA 4.227 4.227 4.709 -0.482 RESID 18 (C): C 176.551 176.551 173.438 3.113 RESID 18 (C): CA 60.677 60.677 58.178 2.499 RESID 18 (C): CB 29.821 29.821 27.356 2.465 RESID 18 (C): H 9.071 9.071 8.683 0.388 RESID 19 (D): N 130.419 130.419 125.454 4.965 RESID 19 (D): HA 4.364 4.364 4.794 -0.430 RESID 19 (D): C 175.433 175.433 174.345 1.088 RESID 19 (D): CA 55.671 55.671 53.753 1.918 RESID 19 (D): CB 39.613 39.613 41.844 -2.231 RESID 19 (D): H 9.137 9.137 8.441 0.696 RESID 20 (V): N 123.067 123.067 119.664 3.403 RESID 20 (V): HA 3.822 3.822 4.453 -0.631 RESID 20 (V): C 177.009 177.009 174.312 2.697 RESID 20 (V): CA 65.362 65.362 61.847 3.514 RESID 20 (V): CB 32.970 32.970 33.699 -0.729 RESID 20 (V): H 9.022 9.022 8.307 0.715 RESID 21 (C): N 115.484 115.484 124.788 -9.304 RESID 21 (C): HA 5.115 5.115 5.276 -0.161 RESID 21 (C): C 176.178 176.178 174.171 2.007 RESID 21 (C): CA 58.067 58.067 58.145 -0.078 RESID 21 (C): CB 33.096 33.096 29.503 3.594 RESID 21 (C): H 8.092 8.092 8.837 -0.745 RESID 22 (G): N 113.222 113.222 113.970 -0.748 RESID 22 (G): C 173.028 173.028 173.047 -0.019 RESID 22 (G): CA 45.741 45.741 44.829 0.912 RESID 22 (G): H 7.931 7.931 8.672 -0.741 RESID 23 (M): N 122.930 122.930 123.523 -0.593 RESID 23 (M): HA 4.075 4.075 4.788 -0.713 RESID 23 (M): C 174.950 174.950 175.171 -0.221 RESID 23 (M): CA 57.226 57.226 55.111 2.115 RESID 23 (M): CB 33.750 33.750 35.909 -2.159 RESID 23 (M): H 8.276 8.276 8.148 0.128 RESID 24 (V): N 126.800 126.800 124.272 2.528 RESID 24 (V): HA 4.330 4.330 4.480 -0.150 RESID 24 (V): C 176.124 176.124 174.799 1.325 RESID 24 (V): CA 62.581 62.581 61.668 0.913 RESID 24 (V): CB 31.843 31.843 33.135 -1.292 RESID 24 (V): H 8.466 8.466 8.514 -0.048 RESID 25 (C): N 125.377 125.377 125.834 -0.457 RESID 25 (C): HA 4.729 4.729 4.885 -0.156 RESID 25 (C): C 173.829 173.829 173.566 0.263 RESID 25 (C): CA 57.510 57.510 58.337 -0.827 RESID 25 (C): CB 31.649 31.649 27.668 3.981 RESID 25 (C): H 8.720 8.720 8.512 0.208 RESID 26 (I): N 119.435 119.435 125.203 -5.768 RESID 26 (I): HA 4.170 4.170 4.264 -0.094 RESID 26 (I): C 175.334 175.334 175.898 -0.564 RESID 26 (I): CA 61.946 61.946 61.298 0.648 RESID 26 (I): CB 37.870 37.870 39.849 -1.979 RESID 26 (I): H 8.407 8.407 8.406 0.001 RESID 27 (G): N 109.455 109.455 115.001 -5.546 RESID 27 (G): CA 44.598 44.598 44.596 0.002 RESID 27 (G): H 7.444 7.444 8.616 -1.172 RESID 28 (P): HA 4.180 4.180 4.387 -0.207 RESID 28 (P): C 178.526 178.526 176.968 1.558 RESID 28 (P): CA 65.014 65.014 63.720 1.294 RESID 28 (P): CB 31.748 31.748 32.097 -0.349 RESID 29 (N): N 118.871 118.871 114.889 3.982 RESID 29 (N): HA 4.574 4.574 4.883 -0.309 RESID 29 (N): C 176.925 176.925 176.147 0.778 RESID 29 (N): CA 56.454 56.454 52.854 3.600 RESID 29 (N): CB 37.481 37.481 38.816 -1.335 RESID 29 (N): H 8.722 8.722 8.359 0.363 RESID 30 (V): N 120.904 120.904 119.096 1.808 RESID 30 (V): HA 3.717 3.717 3.800 -0.083 RESID 30 (V): C 178.526 178.526 177.073 1.453 RESID 30 (V): CA 65.881 65.881 65.567 0.313 RESID 30 (V): CB 31.840 31.840 31.455 0.385 RESID 30 (V): H 7.475 7.475 8.017 -0.542 RESID 31 (L): N 120.665 120.665 120.015 0.650 RESID 31 (L): HA 4.467 4.467 4.255 0.212 RESID 31 (L): C 177.379 177.379 178.597 -1.218 RESID 31 (L): CA 58.102 58.102 57.398 0.704 RESID 31 (L): CB 41.367 41.367 41.798 -0.431 RESID 31 (L): H 7.853 7.853 7.765 0.088 RESID 32 (M): N 117.671 117.671 119.000 -1.329 RESID 32 (M): HA 4.099 4.099 4.240 -0.141 RESID 32 (M): C 178.927 178.927 178.017 0.910 RESID 32 (M): CA 59.015 59.015 57.769 1.246 RESID 32 (M): CB 32.105 32.105 31.903 0.202 RESID 32 (M): H 7.974 7.974 7.525 0.449 RESID 33 (V): N 119.384 119.384 118.272 1.112 RESID 33 (V): HA 3.542 3.542 3.623 -0.081 RESID 33 (V): C 179.275 179.275 177.773 1.502 RESID 33 (V): CA 66.653 66.653 67.193 -0.540 RESID 33 (V): CB 31.815 31.815 30.958 0.857 RESID 33 (V): H 7.747 7.747 8.132 -0.385 RESID 34 (H): N 120.938 120.938 119.717 1.221 RESID 34 (H): HA 4.220 4.220 4.214 0.006 RESID 34 (H): C 178.486 178.486 177.436 1.050 RESID 34 (H): CA 59.798 59.798 59.484 0.314 RESID 34 (H): CB 28.036 28.036 30.120 -2.084 RESID 34 (H): H 8.664 8.664 7.856 0.808 RESID 35 (K): N 119.725 119.725 118.588 1.137 RESID 35 (K): HA 3.716 3.716 4.027 -0.311 RESID 35 (K): C 178.526 178.526 179.639 -1.113 RESID 35 (K): CA 60.666 60.666 58.537 2.129 RESID 35 (K): CB 31.428 31.428 32.146 -0.718 RESID 35 (K): H 9.034 9.034 7.933 1.101 RESID 36 (R): N 118.491 118.491 119.178 -0.687 RESID 36 (R): HA 4.149 4.149 4.128 0.021 RESID 36 (R): C 177.752 177.752 177.816 -0.064 RESID 36 (R): CA 58.107 58.107 58.626 -0.519 RESID 36 (R): CB 29.714 29.714 29.377 0.337 RESID 36 (R): H 7.458 7.458 8.141 -0.683 RESID 37 (S): N 113.811 113.811 111.122 2.689 RESID 37 (S): HA 4.202 4.202 4.287 -0.085 RESID 37 (S): C 174.576 174.576 174.896 -0.320 RESID 37 (S): CA 60.412 60.412 60.060 0.352 RESID 37 (S): CB 62.129 62.129 63.505 -1.375 RESID 37 (S): H 7.771 7.771 7.708 0.063 RESID 38 (H): N 118.829 118.829 121.269 -2.440 RESID 38 (H): HA 4.994 4.994 4.721 0.273 RESID 38 (H): C 174.977 174.977 174.772 0.205 RESID 38 (H): CA 54.798 54.798 54.929 -0.131 RESID 38 (H): CB 28.317 28.317 29.701 -1.384 RESID 38 (H): H 7.265 7.265 7.546 -0.281 RESID 39 (T): N 113.289 113.289 117.405 -4.116 RESID 39 (T): HA 4.353 4.353 4.541 -0.188 RESID 39 (T): C 174.977 174.977 175.176 -0.199 RESID 39 (T): CA 62.252 62.252 61.369 0.883 RESID 39 (T): CB 69.773 69.773 68.533 1.240 RESID 39 (T): H 7.814 7.814 8.246 -0.432 RESID 40 (G): N 110.879 110.879 114.688 -3.809 RESID 40 (G): C 173.802 173.802 173.869 -0.067 RESID 40 (G): CA 45.173 45.173 44.636 0.537 RESID 40 (G): H 8.425 8.425 7.967 0.458 RESID 41 (E): N 120.081 120.081 117.971 2.110 RESID 41 (E): HA 4.222 4.222 4.026 0.197 RESID 41 (E): C 176.151 176.151 175.283 0.868 RESID 41 (E): CA 56.710 56.710 57.468 -0.758 RESID 41 (E): CB 30.550 30.550 29.753 0.797 RESID 41 (E): H 8.127 8.127 8.323 -0.196 RESID 42 (R): N 121.379 121.379 121.890 -0.511 RESID 42 (R): HA 4.530 4.530 4.295 0.235 RESID 42 (R): CA 53.378 53.378 54.594 -1.216 RESID 42 (R): CB 30.025 30.025 29.991 0.034 RESID 42 (R): H 8.370 8.370 8.329 0.041 RESID 43 (P): HA 4.260 4.260 4.222 0.038 RESID 43 (P): C 176.151 176.151 176.212 -0.061 RESID 43 (P): CA 63.652 63.652 62.726 0.926 RESID 43 (P): CB 32.069 32.069 31.888 0.181 RESID 44 (F): N 116.589 116.589 126.242 -9.653 RESID 44 (F): HA 4.845 4.845 4.623 0.222 RESID 44 (F): C 174.603 174.603 175.202 -0.599 RESID 44 (F): CA 57.080 57.080 56.516 0.564 RESID 44 (F): CB 39.654 39.654 37.088 2.566 RESID 44 (F): H 7.659 7.659 8.325 -0.666 RESID 45 (H): N 121.791 121.791 120.808 0.983 RESID 45 (H): HA 5.291 5.291 4.557 0.734 RESID 45 (H): C 172.655 172.655 174.566 -1.911 RESID 45 (H): CA 54.560 54.560 56.584 -2.025 RESID 45 (H): CB 31.774 31.774 31.423 0.351 RESID 45 (H): H 9.070 9.070 7.947 1.123 RESID 46 (C): N 125.392 125.392 127.450 -2.058 RESID 46 (C): HA 4.542 4.542 4.379 0.163 RESID 46 (C): C 176.525 176.525 174.328 2.197 RESID 46 (C): CA 59.233 59.233 60.499 -1.266 RESID 46 (C): CB 29.948 29.948 27.706 2.242 RESID 46 (C): H 9.189 9.189 8.565 0.624 RESID 47 (N): N 128.827 128.827 115.018 13.809 RESID 47 (N): HA 4.697 4.697 4.644 0.053 RESID 47 (N): C 175.433 175.433 174.016 1.417 RESID 47 (N): CA 54.982 54.982 54.217 0.765 RESID 47 (N): CB 38.237 38.237 38.503 -0.266 RESID 47 (N): H 9.302 9.302 8.491 0.811 RESID 48 (Q): N 120.952 120.952 118.508 2.444 RESID 48 (Q): HA 4.307 4.307 4.529 -0.222 RESID 48 (Q): C 176.151 176.151 176.477 -0.326 RESID 48 (Q): CA 57.832 57.832 56.347 1.485 RESID 48 (Q): CB 29.163 29.163 29.138 0.025 RESID 48 (Q): H 9.139 9.139 8.417 0.722 RESID 49 (C): N 116.176 116.176 117.021 -0.845 RESID 49 (C): HA 5.149 5.149 4.883 0.266 RESID 49 (C): C 175.430 175.430 176.027 -0.597 RESID 49 (C): CA 58.349 58.349 58.813 -0.464 RESID 49 (C): CB 32.264 32.264 27.241 5.022 RESID 49 (C): H 8.117 8.117 8.283 -0.166 RESID 50 (G): N 111.724 111.724 109.498 2.226 RESID 50 (G): C 173.758 173.758 174.277 -0.519 RESID 50 (G): CA 45.891 45.891 44.777 1.114 RESID 50 (G): H 8.142 8.142 8.310 -0.168 RESID 51 (A): N 126.041 126.041 123.304 2.737 RESID 51 (A): HA 4.087 4.087 4.199 -0.112 RESID 51 (A): C 175.350 175.350 175.650 -0.300 RESID 51 (A): CA 53.505 53.505 51.683 1.822 RESID 51 (A): CB 19.611 19.611 19.773 -0.162 RESID 51 (A): H 8.420 8.420 7.408 1.012 RESID 52 (S): N 113.511 113.511 116.286 -2.775 RESID 52 (S): HA 5.255 5.255 4.440 0.815 RESID 52 (S): C 173.002 173.002 172.556 0.446 RESID 52 (S): CA 56.680 56.680 57.075 -0.395 RESID 52 (S): CB 65.958 65.958 64.679 1.279 RESID 52 (S): H 7.829 7.829 7.771 0.058 RESID 53 (F): N 117.376 117.376 123.936 -6.560 RESID 53 (F): HA 4.878 4.878 4.858 0.020 RESID 53 (F): C 174.977 174.977 175.855 -0.878 RESID 53 (F): CA 57.556 57.556 57.055 0.501 RESID 53 (F): CB 43.874 43.874 42.170 1.704 RESID 53 (F): H 8.802 8.802 8.428 0.374 RESID 54 (T): N 114.290 114.290 114.762 -0.472 RESID 54 (T): HA 4.553 4.553 4.601 -0.048 RESID 54 (T): C 174.229 174.229 173.812 0.417 RESID 54 (T): CA 63.789 63.789 62.058 1.731 RESID 54 (T): CB 69.491 69.491 69.320 0.171 RESID 54 (T): H 9.129 9.129 8.690 0.439 RESID 55 (Q): N 117.684 117.684 119.983 -2.299 RESID 55 (Q): HA 4.784 4.784 4.482 0.302 RESID 55 (Q): C 176.124 176.124 175.782 0.342 RESID 55 (Q): CA 54.065 54.065 54.602 -0.537 RESID 55 (Q): CB 31.444 31.444 30.669 0.775 RESID 55 (Q): H 7.563 7.563 8.020 -0.457 RESID 56 (K): N 127.497 127.497 124.205 3.292 RESID 56 (K): HA 2.791 2.791 3.600 -0.809 RESID 56 (K): C 178.179 178.179 178.269 -0.090 RESID 56 (K): CA 59.297 59.297 59.510 -0.213 RESID 56 (K): CB 31.734 31.734 31.959 -0.225 RESID 56 (K): H 8.680 8.680 8.464 0.216 RESID 57 (G): N 105.111 105.111 107.897 -2.786 RESID 57 (G): C 176.204 176.204 175.945 0.259 RESID 57 (G): CA 47.070 47.070 47.392 -0.322 RESID 57 (G): H 8.900 8.900 8.419 0.481 RESID 58 (N): N 117.732 117.732 119.362 -1.630 RESID 58 (N): HA 4.448 4.448 4.289 0.159 RESID 58 (N): C 177.325 177.325 176.625 0.700 RESID 58 (N): CA 54.912 54.912 55.479 -0.567 RESID 58 (N): CB 37.462 37.462 37.551 -0.089 RESID 58 (N): H 6.958 6.958 8.050 -1.092 RESID 59 (L): N 123.027 123.027 121.915 1.112 RESID 59 (L): HA 3.126 3.126 3.816 -0.690 RESID 59 (L): C 177.352 177.352 177.824 -0.472 RESID 59 (L): CA 57.659 57.659 57.755 -0.096 RESID 59 (L): CB 39.910 39.910 41.854 -1.944 RESID 59 (L): H 6.885 6.885 7.041 -0.156 RESID 60 (L): N 117.860 117.860 117.557 0.303 RESID 60 (L): HA 3.896 3.896 3.986 -0.090 RESID 60 (L): C 179.669 179.669 179.203 0.466 RESID 60 (L): CA 58.138 58.138 57.436 0.702 RESID 60 (L): CB 40.632 40.632 41.321 -0.689 RESID 60 (L): H 8.078 8.078 8.301 -0.223 RESID 61 (R): N 117.382 117.382 117.069 0.313 RESID 61 (R): HA 3.928 3.928 4.154 -0.226 RESID 61 (R): C 177.752 177.752 178.542 -0.790 RESID 61 (R): CA 59.258 59.258 57.431 1.827 RESID 61 (R): CB 30.346 30.346 29.356 0.990 RESID 61 (R): H 7.414 7.414 7.358 0.056 RESID 62 (H): N 119.118 119.118 119.768 -0.650 RESID 62 (H): HA 4.111 4.111 4.270 -0.159 RESID 62 (H): C 176.978 176.978 177.944 -0.966 RESID 62 (H): CA 59.566 59.566 59.311 0.255 RESID 62 (H): CB 28.558 28.558 30.113 -1.555 RESID 62 (H): H 7.360 7.360 7.431 -0.071 RESID 63 (I): N 116.662 116.662 115.355 1.307 RESID 63 (I): HA 3.669 3.669 3.839 -0.170 RESID 63 (I): C 178.526 178.526 176.931 1.595 RESID 63 (I): CA 65.875 65.875 64.432 1.443 RESID 63 (I): CB 38.085 38.085 37.703 0.382 RESID 63 (I): H 8.500 8.500 7.945 0.555 RESID 64 (K): N 119.456 119.456 120.255 -0.799 RESID 64 (K): HA 4.068 4.068 4.028 0.040 RESID 64 (K): C 178.553 178.553 179.034 -0.481 RESID 64 (K): CA 58.667 58.667 59.275 -0.608 RESID 64 (K): CB 32.004 32.004 31.835 0.169 RESID 64 (K): H 7.174 7.174 7.517 -0.343 RESID 65 (L): N 118.539 118.539 118.453 0.086 RESID 65 (L): HA 4.064 4.064 4.048 0.016 RESID 65 (L): C 178.980 178.980 178.979 0.001 RESID 65 (L): CA 56.607 56.607 57.581 -0.974 RESID 65 (L): CB 40.977 40.977 41.287 -0.310 RESID 65 (L): H 7.744 7.744 7.521 0.223 RESID 66 (H): N 115.422 115.422 116.574 -1.152 RESID 66 (H): HA 4.733 4.733 4.485 0.248 RESID 66 (H): C 175.671 175.671 175.930 -0.259 RESID 66 (H): CA 56.128 56.128 57.834 -1.706 RESID 66 (H): CB 28.573 28.573 29.479 -0.906 RESID 66 (H): H 7.357 7.357 7.236 0.121 RESID 67 (S): N 115.047 115.047 113.449 1.598 RESID 67 (S): HA 4.459 4.459 4.513 -0.054 RESID 67 (S): C 175.003 175.003 174.453 0.550 RESID 67 (S): CA 59.246 59.246 58.172 1.074 RESID 67 (S): CB 63.693 63.693 63.105 0.589 RESID 67 (S): H 7.859 7.859 7.393 0.466 RESID 68 (G): N 110.437 110.437 108.430 2.007 RESID 68 (G): C 173.812 173.812 173.836 -0.024 RESID 68 (G): CA 45.307 45.307 44.798 0.509 RESID 68 (G): H 8.281 8.281 7.506 0.775 RESID 69 (E): N 120.321 120.321 116.502 3.819 RESID 69 (E): HA 4.280 4.280 3.830 0.450 RESID 69 (E): C 176.124 176.124 175.885 0.239 RESID 69 (E): CA 56.393 56.393 57.281 -0.888 RESID 69 (E): CB 30.396 30.396 27.564 2.832 RESID 69 (E): H 8.069 8.069 8.058 0.011 RESID 70 (K): N 123.278 123.278 119.765 3.513 RESID 70 (K): HA 4.594 4.594 4.293 0.301 RESID 70 (K): CA 54.065 54.065 55.178 -1.113 RESID 70 (K): CB 32.557 32.557 32.501 0.056 RESID 70 (K): H 8.349 8.349 7.556 0.793 RESID 71 (P): HA 4.391 4.391 4.316 0.075 RESID 71 (P): C 176.178 176.178 176.680 -0.502 RESID 71 (P): CA 63.143 63.143 63.189 -0.046 RESID 71 (P): CB 31.837 31.837 31.751 0.086 RESID 72 (F): N 120.324 120.324 121.850 -1.526 RESID 72 (F): HA 4.606 4.606 4.370 0.236 RESID 72 (F): C 174.546 174.546 175.948 -1.402 RESID 72 (F): CA 57.543 57.543 58.323 -0.780 RESID 72 (F): CB 39.501 39.501 38.375 1.126 RESID 72 (F): H 8.177 8.177 8.160 0.017 N HA C CA CB H RESID 13 (N): 1.563 -0.437 1.135 1.392 1.176 -0.384 RESID 14 (G): 2.894 ----- -0.754 -0.182 ----- -0.078 RESID 15 (K): -1.040 -0.154 -0.892 0.911 0.270 0.093 RESID 16 (L): 2.015 0.140 -2.304 -0.346 -0.122 0.810 RESID 17 (K): -5.727 0.224 0.667 -0.822 0.818 -0.363 RESID 18 (C): 4.512 -0.482 3.113 2.499 2.465 0.388 RESID 19 (D): 4.965 -0.430 1.088 1.918 -2.231 0.696 RESID 20 (V): 3.403 -0.631 2.697 3.514 -0.729 0.715 RESID 21 (C): -9.304 -0.161 2.007 -0.078 3.594 -0.745 RESID 22 (G): -0.748 ----- -0.019 0.912 ----- -0.741 RESID 23 (M): -0.593 -0.713 -0.221 2.115 -2.159 0.128 RESID 24 (V): 2.528 -0.150 1.325 0.913 -1.292 -0.048 RESID 25 (C): -0.457 -0.156 0.263 -0.827 3.981 0.208 RESID 26 (I): -5.768 -0.094 -0.564 0.648 -1.979 0.001 RESID 27 (G): -5.546 ----- ----- 0.002 ----- -1.172 RESID 28 (P): ----- -0.207 1.558 1.294 -0.349 ----- RESID 29 (N): 3.982 -0.309 0.778 3.600 -1.335 0.363 RESID 30 (V): 1.808 -0.083 1.453 0.313 0.385 -0.542 RESID 31 (L): 0.650 0.212 -1.218 0.704 -0.431 0.088 RESID 32 (M): -1.329 -0.141 0.910 1.246 0.202 0.449 RESID 33 (V): 1.112 -0.081 1.502 -0.540 0.857 -0.385 RESID 34 (H): 1.221 0.006 1.050 0.314 -2.084 0.808 RESID 35 (K): 1.137 -0.311 -1.113 2.129 -0.718 1.101 RESID 36 (R): -0.687 0.021 -0.064 -0.519 0.337 -0.683 RESID 37 (S): 2.689 -0.085 -0.320 0.352 -1.375 0.063 RESID 38 (H): -2.440 0.273 0.205 -0.131 -1.384 -0.281 RESID 39 (T): -4.116 -0.188 -0.199 0.883 1.240 -0.432 RESID 40 (G): -3.809 ----- -0.067 0.537 ----- 0.458 RESID 41 (E): 2.110 0.197 0.868 -0.758 0.797 -0.196 RESID 42 (R): -0.511 0.235 ----- -1.216 0.034 0.041 RESID 43 (P): ----- 0.038 -0.061 0.926 0.181 ----- RESID 44 (F): -9.653 0.222 -0.599 0.564 2.566 -0.666 RESID 45 (H): 0.983 0.734 -1.911 -2.025 0.351 1.123 RESID 46 (C): -2.058 0.163 2.197 -1.266 2.242 0.624 RESID 47 (N): 13.809 0.053 1.417 0.765 -0.266 0.811 RESID 48 (Q): 2.444 -0.222 -0.326 1.485 0.025 0.722 RESID 49 (C): -0.845 0.266 -0.597 -0.464 5.022 -0.166 RESID 50 (G): 2.226 ----- -0.519 1.114 ----- -0.168 RESID 51 (A): 2.737 -0.112 -0.300 1.822 -0.162 1.012 RESID 52 (S): -2.775 0.815 0.446 -0.395 1.279 0.058 RESID 53 (F): -6.560 0.020 -0.878 0.501 1.704 0.374 RESID 54 (T): -0.472 -0.048 0.417 1.731 0.171 0.439 RESID 55 (Q): -2.299 0.302 0.342 -0.537 0.775 -0.457 RESID 56 (K): 3.292 -0.809 -0.090 -0.213 -0.225 0.216 RESID 57 (G): -2.786 ----- 0.259 -0.322 ----- 0.481 RESID 58 (N): -1.630 0.159 0.700 -0.567 -0.089 -1.092 RESID 59 (L): 1.112 -0.690 -0.472 -0.096 -1.944 -0.156 RESID 60 (L): 0.303 -0.090 0.466 0.702 -0.689 -0.223 RESID 61 (R): 0.313 -0.226 -0.790 1.827 0.990 0.056 RESID 62 (H): -0.650 -0.159 -0.966 0.255 -1.555 -0.071 RESID 63 (I): 1.307 -0.170 1.595 1.443 0.382 0.555 RESID 64 (K): -0.799 0.040 -0.481 -0.608 0.169 -0.343 RESID 65 (L): 0.086 0.016 0.001 -0.974 -0.310 0.223 RESID 66 (H): -1.152 0.248 -0.259 -1.706 -0.906 0.121 RESID 67 (S): 1.598 -0.054 0.550 1.074 0.589 0.466 RESID 68 (G): 2.007 ----- -0.024 0.509 ----- 0.775 RESID 69 (E): 3.819 0.450 0.239 -0.888 2.832 0.011 RESID 70 (K): 3.513 0.301 ----- -1.113 0.056 0.793 RESID 71 (P): ----- 0.075 -0.502 -0.046 0.086 ----- RESID 72 (F): -1.526 0.236 -1.402 -0.780 1.126 0.017 DATA CS_STAT_INFO N RMS: 3.665 ppm Count: 57 Average Difference: -0.015 +/- 3.698 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 61 Average Difference: 0.020 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 58 Average Difference: -0.189 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 61 Average Difference: -0.390 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 54 Average Difference: -0.304 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 57 Average Difference: -0.103 +/- 0.535 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.627 -0.367 RESID 12 (P): C 175.377 175.377 176.069 -0.692 RESID 12 (P): CA 63.385 63.385 62.490 0.894 RESID 12 (P): CB 32.069 32.069 32.720 -0.651 RESID 13 (N): N 123.885 123.885 118.596 5.289 RESID 13 (N): HA 4.464 4.464 4.760 -0.296 RESID 13 (N): C 176.178 176.178 176.140 0.038 RESID 13 (N): CA 54.834 54.834 52.986 1.848 RESID 13 (N): CB 41.005 41.005 39.895 1.110 RESID 13 (N): H 8.001 8.001 8.568 -0.567 RESID 14 (G): N 113.831 113.831 112.988 0.843 RESID 14 (G): C 174.152 174.152 173.971 0.181 RESID 14 (G): CA 45.365 45.365 44.738 0.627 RESID 14 (G): H 8.367 8.367 8.677 -0.310 RESID 15 (K): N 119.903 119.903 121.330 -1.427 RESID 15 (K): HA 4.297 4.297 4.511 -0.214 RESID 15 (K): C 176.217 176.217 175.727 0.490 RESID 15 (K): CA 56.921 56.921 56.118 0.803 RESID 15 (K): CB 32.804 32.804 33.055 -0.251 RESID 15 (K): H 8.200 8.200 7.788 0.412 RESID 16 (L): N 122.670 122.670 119.742 2.928 RESID 16 (L): HA 4.454 4.454 4.760 -0.306 RESID 16 (L): C 173.805 173.805 175.730 -1.925 RESID 16 (L): CA 55.080 55.080 53.528 1.552 RESID 16 (L): CB 41.852 41.852 43.780 -1.928 RESID 16 (L): H 8.394 8.394 8.098 0.296 RESID 17 (K): N 120.445 120.445 120.382 0.063 RESID 17 (K): HA 4.877 4.877 4.587 0.290 RESID 17 (K): C 175.777 175.777 175.649 0.128 RESID 17 (K): CA 54.489 54.489 55.613 -1.124 RESID 17 (K): CB 35.154 35.154 35.004 0.150 RESID 17 (K): H 8.026 8.026 8.308 -0.282 RESID 18 (C): N 127.176 127.176 124.300 2.876 RESID 18 (C): HA 4.227 4.227 4.365 -0.138 RESID 18 (C): C 176.551 176.551 175.392 1.159 RESID 18 (C): CA 60.677 60.677 59.427 1.250 RESID 18 (C): CB 29.821 29.821 27.577 2.244 RESID 18 (C): H 9.071 9.071 8.669 0.402 RESID 19 (D): N 130.419 130.419 126.969 3.450 RESID 19 (D): HA 4.364 4.364 4.599 -0.235 RESID 19 (D): C 175.433 175.433 176.197 -0.764 RESID 19 (D): CA 55.671 55.671 54.088 1.583 RESID 19 (D): CB 39.613 39.613 41.935 -2.322 RESID 19 (D): H 9.137 9.137 8.374 0.763 RESID 20 (V): N 123.067 123.067 122.722 0.345 RESID 20 (V): HA 3.822 3.822 3.994 -0.172 RESID 20 (V): C 177.009 177.009 175.826 1.183 RESID 20 (V): CA 65.362 65.362 62.807 2.555 RESID 20 (V): CB 32.970 32.970 32.635 0.335 RESID 20 (V): H 9.022 9.022 8.210 0.812 RESID 21 (C): N 115.484 115.484 126.842 -11.358 RESID 21 (C): HA 5.115 5.115 4.609 0.506 RESID 21 (C): C 176.178 176.178 174.798 1.380 RESID 21 (C): CA 58.067 58.067 58.965 -0.898 RESID 21 (C): CB 33.096 33.096 28.948 4.148 RESID 21 (C): H 8.092 8.092 8.232 -0.140 RESID 22 (G): N 113.222 113.222 113.209 0.013 RESID 22 (G): C 173.028 173.028 173.228 -0.200 RESID 22 (G): CA 45.741 45.741 44.529 1.212 RESID 22 (G): H 7.931 7.931 8.397 -0.466 RESID 23 (M): N 122.930 122.930 123.957 -1.027 RESID 23 (M): HA 4.075 4.075 4.635 -0.560 RESID 23 (M): C 174.950 174.950 175.392 -0.442 RESID 23 (M): CA 57.226 57.226 54.776 2.450 RESID 23 (M): CB 33.750 33.750 33.369 0.381 RESID 23 (M): H 8.276 8.276 8.119 0.157 RESID 24 (V): N 126.800 126.800 121.095 5.705 RESID 24 (V): HA 4.330 4.330 4.309 0.021 RESID 24 (V): C 176.124 176.124 174.934 1.190 RESID 24 (V): CA 62.581 62.581 62.218 0.363 RESID 24 (V): CB 31.843 31.843 32.907 -1.063 RESID 24 (V): H 8.466 8.466 8.391 0.075 RESID 25 (C): N 125.377 125.377 125.261 0.116 RESID 25 (C): HA 4.729 4.729 4.754 -0.025 RESID 25 (C): C 173.829 173.829 174.192 -0.363 RESID 25 (C): CA 57.510 57.510 57.511 -0.001 RESID 25 (C): CB 31.649 31.649 29.448 2.201 RESID 25 (C): H 8.720 8.720 8.506 0.214 RESID 26 (I): N 119.435 119.435 124.828 -5.393 RESID 26 (I): HA 4.170 4.170 4.221 -0.051 RESID 26 (I): C 175.334 175.334 175.724 -0.390 RESID 26 (I): CA 61.946 61.946 61.852 0.094 RESID 26 (I): CB 37.870 37.870 38.909 -1.039 RESID 26 (I): H 8.407 8.407 8.368 0.039 RESID 27 (G): N 109.455 109.455 115.351 -5.896 RESID 27 (G): CA 44.598 44.598 44.135 0.464 RESID 27 (G): H 7.444 7.444 8.396 -0.952 RESID 28 (P): HA 4.180 4.180 4.437 -0.257 RESID 28 (P): C 178.526 178.526 176.332 2.194 RESID 28 (P): CA 65.014 65.014 62.299 2.715 RESID 28 (P): CB 31.748 31.748 32.404 -0.656 RESID 29 (N): N 118.871 118.871 120.863 -1.992 RESID 29 (N): HA 4.574 4.574 4.725 -0.151 RESID 29 (N): C 176.925 176.925 175.914 1.011 RESID 29 (N): CA 56.454 56.454 52.296 4.158 RESID 29 (N): CB 37.481 37.481 36.919 0.562 RESID 29 (N): H 8.722 8.722 8.604 0.118 RESID 30 (V): N 120.904 120.904 118.420 2.484 RESID 30 (V): HA 3.717 3.717 3.929 -0.212 RESID 30 (V): C 178.526 178.526 176.991 1.535 RESID 30 (V): CA 65.881 65.881 65.256 0.625 RESID 30 (V): CB 31.840 31.840 31.529 0.311 RESID 30 (V): H 7.475 7.475 7.743 -0.268 RESID 31 (L): N 120.665 120.665 117.000 3.665 RESID 31 (L): HA 4.467 4.467 4.113 0.354 RESID 31 (L): C 177.379 177.379 178.622 -1.243 RESID 31 (L): CA 58.102 58.102 57.568 0.534 RESID 31 (L): CB 41.367 41.367 40.525 0.842 RESID 31 (L): H 7.853 7.853 7.890 -0.037 RESID 32 (M): N 117.671 117.671 119.029 -1.358 RESID 32 (M): HA 4.099 4.099 4.182 -0.083 RESID 32 (M): C 178.927 178.927 178.050 0.877 RESID 32 (M): CA 59.015 59.015 58.710 0.305 RESID 32 (M): CB 32.105 32.105 32.603 -0.498 RESID 32 (M): H 7.974 7.974 7.436 0.538 RESID 33 (V): N 119.384 119.384 119.084 0.300 RESID 33 (V): HA 3.542 3.542 3.475 0.067 RESID 33 (V): C 179.275 179.275 177.870 1.405 RESID 33 (V): CA 66.653 66.653 66.554 0.099 RESID 33 (V): CB 31.815 31.815 31.360 0.455 RESID 33 (V): H 7.747 7.747 7.539 0.208 RESID 34 (H): N 120.938 120.938 119.608 1.330 RESID 34 (H): HA 4.220 4.220 4.145 0.075 RESID 34 (H): C 178.486 178.486 177.176 1.310 RESID 34 (H): CA 59.798 59.798 60.258 -0.460 RESID 34 (H): CB 28.036 28.036 30.021 -1.985 RESID 34 (H): H 8.664 8.664 8.306 0.358 RESID 35 (K): N 119.725 119.725 118.291 1.434 RESID 35 (K): HA 3.716 3.716 4.003 -0.287 RESID 35 (K): C 178.526 178.526 179.031 -0.505 RESID 35 (K): CA 60.666 60.666 59.463 1.203 RESID 35 (K): CB 31.428 31.428 32.282 -0.854 RESID 35 (K): H 9.034 9.034 7.641 1.393 RESID 36 (R): N 118.491 118.491 120.399 -1.908 RESID 36 (R): HA 4.149 4.149 4.133 0.016 RESID 36 (R): C 177.752 177.752 178.689 -0.937 RESID 36 (R): CA 58.107 58.107 58.593 -0.486 RESID 36 (R): CB 29.714 29.714 29.806 -0.092 RESID 36 (R): H 7.458 7.458 8.111 -0.653 RESID 37 (S): N 113.811 113.811 114.554 -0.743 RESID 37 (S): HA 4.202 4.202 4.239 -0.037 RESID 37 (S): C 174.576 174.576 176.418 -1.842 RESID 37 (S): CA 60.412 60.412 61.275 -0.863 RESID 37 (S): CB 62.129 62.129 63.145 -1.016 RESID 37 (S): H 7.771 7.771 8.011 -0.240 RESID 38 (H): N 118.829 118.829 118.061 0.768 RESID 38 (H): HA 4.994 4.994 4.526 0.468 RESID 38 (H): C 174.977 174.977 175.263 -0.286 RESID 38 (H): CA 54.798 54.798 57.396 -2.598 RESID 38 (H): CB 28.317 28.317 30.794 -2.478 RESID 38 (H): H 7.265 7.265 7.600 -0.335 RESID 39 (T): N 113.289 113.289 112.472 0.817 RESID 39 (T): HA 4.353 4.353 4.034 0.319 RESID 39 (T): C 174.977 174.977 174.296 0.681 RESID 39 (T): CA 62.252 62.252 62.564 -0.312 RESID 39 (T): CB 69.773 69.773 69.199 0.574 RESID 39 (T): H 7.814 7.814 8.051 -0.237 RESID 40 (G): N 110.879 110.879 111.616 -0.737 RESID 40 (G): C 173.802 173.802 173.071 0.731 RESID 40 (G): CA 45.173 45.173 45.261 -0.088 RESID 40 (G): H 8.425 8.425 8.251 0.174 RESID 41 (E): N 120.081 120.081 122.707 -2.626 RESID 41 (E): HA 4.222 4.222 4.354 -0.132 RESID 41 (E): C 176.151 176.151 176.384 -0.233 RESID 41 (E): CA 56.710 56.710 56.124 0.586 RESID 41 (E): CB 30.550 30.550 30.426 0.124 RESID 41 (E): H 8.127 8.127 8.420 -0.293 RESID 42 (R): N 121.379 121.379 126.144 -4.765 RESID 42 (R): HA 4.530 4.530 4.382 0.148 RESID 42 (R): CA 53.378 53.378 53.913 -0.536 RESID 42 (R): CB 30.025 30.025 30.022 0.003 RESID 42 (R): H 8.370 8.370 8.280 0.090 RESID 43 (P): HA 4.260 4.260 4.325 -0.065 RESID 43 (P): C 176.151 176.151 176.041 0.110 RESID 43 (P): CA 63.652 63.652 62.843 0.809 RESID 43 (P): CB 32.069 32.069 32.242 -0.173 RESID 44 (F): N 116.589 116.589 112.810 3.779 RESID 44 (F): HA 4.845 4.845 4.178 0.667 RESID 44 (F): C 174.603 174.603 174.772 -0.169 RESID 44 (F): CA 57.080 57.080 57.432 -0.352 RESID 44 (F): CB 39.654 39.654 37.022 2.632 RESID 44 (F): H 7.659 7.659 7.704 -0.045 RESID 45 (H): N 121.791 121.791 119.799 1.992 RESID 45 (H): HA 5.291 5.291 4.977 0.314 RESID 45 (H): C 172.655 172.655 175.582 -2.927 RESID 45 (H): CA 54.560 54.560 55.176 -0.616 RESID 45 (H): CB 31.774 31.774 30.317 1.457 RESID 45 (H): H 9.070 9.070 8.154 0.916 RESID 46 (C): N 125.392 125.392 129.099 -3.707 RESID 46 (C): HA 4.542 4.542 4.292 0.250 RESID 46 (C): C 176.525 176.525 174.162 2.363 RESID 46 (C): CA 59.233 59.233 58.616 0.617 RESID 46 (C): CB 29.948 29.948 26.306 3.642 RESID 46 (C): H 9.189 9.189 8.448 0.741 RESID 47 (N): N 128.827 128.827 126.918 1.909 RESID 47 (N): HA 4.697 4.697 4.829 -0.132 RESID 47 (N): C 175.433 175.433 174.820 0.613 RESID 47 (N): CA 54.982 54.982 54.228 0.754 RESID 47 (N): CB 38.237 38.237 37.965 0.272 RESID 47 (N): H 9.302 9.302 8.765 0.537 RESID 48 (Q): N 120.952 120.952 122.057 -1.105 RESID 48 (Q): HA 4.307 4.307 4.410 -0.103 RESID 48 (Q): C 176.151 176.151 175.863 0.288 RESID 48 (Q): CA 57.832 57.832 57.055 0.777 RESID 48 (Q): CB 29.163 29.163 28.885 0.278 RESID 48 (Q): H 9.139 9.139 8.146 0.993 RESID 49 (C): N 116.176 116.176 119.730 -3.554 RESID 49 (C): HA 5.149 5.149 4.853 0.296 RESID 49 (C): C 175.430 175.430 176.470 -1.040 RESID 49 (C): CA 58.349 58.349 60.350 -2.001 RESID 49 (C): CB 32.264 32.264 29.794 2.470 RESID 49 (C): H 8.117 8.117 8.363 -0.246 RESID 50 (G): N 111.724 111.724 107.796 3.928 RESID 50 (G): C 173.758 173.758 173.341 0.417 RESID 50 (G): CA 45.891 45.891 44.969 0.922 RESID 50 (G): H 8.142 8.142 8.245 -0.103 RESID 51 (A): N 126.041 126.041 122.621 3.420 RESID 51 (A): HA 4.087 4.087 4.288 -0.201 RESID 51 (A): C 175.350 175.350 175.209 0.141 RESID 51 (A): CA 53.505 53.505 51.448 2.057 RESID 51 (A): CB 19.611 19.611 19.767 -0.156 RESID 51 (A): H 8.420 8.420 7.721 0.699 RESID 52 (S): N 113.511 113.511 113.951 -0.440 RESID 52 (S): HA 5.255 5.255 5.245 0.010 RESID 52 (S): C 173.002 173.002 172.809 0.193 RESID 52 (S): CA 56.680 56.680 56.615 0.065 RESID 52 (S): CB 65.958 65.958 66.285 -0.327 RESID 52 (S): H 7.829 7.829 7.661 0.168 RESID 53 (F): N 117.376 117.376 121.075 -3.699 RESID 53 (F): HA 4.878 4.878 4.783 0.095 RESID 53 (F): C 174.977 174.977 175.521 -0.544 RESID 53 (F): CA 57.556 57.556 57.452 0.104 RESID 53 (F): CB 43.874 43.874 42.449 1.425 RESID 53 (F): H 8.802 8.802 8.625 0.177 RESID 54 (T): N 114.290 114.290 113.907 0.383 RESID 54 (T): HA 4.553 4.553 4.507 0.046 RESID 54 (T): C 174.229 174.229 174.100 0.129 RESID 54 (T): CA 63.789 63.789 62.475 1.314 RESID 54 (T): CB 69.491 69.491 69.641 -0.150 RESID 54 (T): H 9.129 9.129 8.574 0.555 RESID 55 (Q): N 117.684 117.684 120.099 -2.415 RESID 55 (Q): HA 4.784 4.784 4.599 0.185 RESID 55 (Q): C 176.124 176.124 176.209 -0.085 RESID 55 (Q): CA 54.065 54.065 54.797 -0.732 RESID 55 (Q): CB 31.444 31.444 30.838 0.606 RESID 55 (Q): H 7.563 7.563 7.916 -0.353 RESID 56 (K): N 127.497 127.497 123.741 3.756 RESID 56 (K): HA 2.791 2.791 3.569 -0.778 RESID 56 (K): C 178.179 178.179 178.432 -0.253 RESID 56 (K): CA 59.297 59.297 59.023 0.274 RESID 56 (K): CB 31.734 31.734 31.926 -0.192 RESID 56 (K): H 8.680 8.680 8.805 -0.125 RESID 57 (G): N 105.111 105.111 107.519 -2.408 RESID 57 (G): C 176.204 176.204 176.280 -0.076 RESID 57 (G): CA 47.070 47.070 47.255 -0.185 RESID 57 (G): H 8.900 8.900 8.617 0.283 RESID 58 (N): N 117.732 117.732 119.211 -1.479 RESID 58 (N): HA 4.448 4.448 4.416 0.032 RESID 58 (N): C 177.325 177.325 176.815 0.510 RESID 58 (N): CA 54.912 54.912 54.975 -0.063 RESID 58 (N): CB 37.462 37.462 37.639 -0.177 RESID 58 (N): H 6.958 6.958 8.417 -1.459 RESID 59 (L): N 123.027 123.027 122.416 0.611 RESID 59 (L): HA 3.126 3.126 3.760 -0.634 RESID 59 (L): C 177.352 177.352 177.804 -0.452 RESID 59 (L): CA 57.659 57.659 57.280 0.379 RESID 59 (L): CB 39.910 39.910 41.672 -1.762 RESID 59 (L): H 6.885 6.885 7.381 -0.496 RESID 60 (L): N 117.860 117.860 118.862 -1.002 RESID 60 (L): HA 3.896 3.896 3.884 0.012 RESID 60 (L): C 179.669 179.669 179.115 0.554 RESID 60 (L): CA 58.138 58.138 58.009 0.129 RESID 60 (L): CB 40.632 40.632 41.250 -0.618 RESID 60 (L): H 8.078 8.078 8.308 -0.230 RESID 61 (R): N 117.382 117.382 118.706 -1.324 RESID 61 (R): HA 3.928 3.928 3.988 -0.060 RESID 61 (R): C 177.752 177.752 178.419 -0.667 RESID 61 (R): CA 59.258 59.258 58.732 0.526 RESID 61 (R): CB 30.346 30.346 29.729 0.617 RESID 61 (R): H 7.414 7.414 7.776 -0.362 RESID 62 (H): N 119.118 119.118 119.852 -0.734 RESID 62 (H): HA 4.111 4.111 4.360 -0.249 RESID 62 (H): C 176.978 176.978 177.864 -0.886 RESID 62 (H): CA 59.566 59.566 60.137 -0.571 RESID 62 (H): CB 28.558 28.558 30.164 -1.606 RESID 62 (H): H 7.360 7.360 7.539 -0.179 RESID 63 (I): N 116.662 116.662 115.831 0.831 RESID 63 (I): HA 3.669 3.669 4.031 -0.362 RESID 63 (I): C 178.526 178.526 177.511 1.015 RESID 63 (I): CA 65.875 65.875 64.260 1.615 RESID 63 (I): CB 38.085 38.085 37.782 0.303 RESID 63 (I): H 8.500 8.500 8.519 -0.019 RESID 64 (K): N 119.456 119.456 121.832 -2.376 RESID 64 (K): HA 4.068 4.068 4.004 0.064 RESID 64 (K): C 178.553 178.553 178.459 0.094 RESID 64 (K): CA 58.667 58.667 59.421 -0.754 RESID 64 (K): CB 32.004 32.004 32.198 -0.194 RESID 64 (K): H 7.174 7.174 7.810 -0.636 RESID 65 (L): N 118.539 118.539 118.466 0.073 RESID 65 (L): HA 4.064 4.064 4.048 0.016 RESID 65 (L): C 178.980 178.980 179.188 -0.208 RESID 65 (L): CA 56.607 56.607 57.206 -0.599 RESID 65 (L): CB 40.977 40.977 41.530 -0.553 RESID 65 (L): H 7.744 7.744 7.578 0.166 RESID 66 (H): N 115.422 115.422 116.315 -0.893 RESID 66 (H): HA 4.733 4.733 4.445 0.288 RESID 66 (H): C 175.671 175.671 175.870 -0.199 RESID 66 (H): CA 56.128 56.128 58.064 -1.936 RESID 66 (H): CB 28.573 28.573 30.751 -2.178 RESID 66 (H): H 7.357 7.357 7.554 -0.197 RESID 67 (S): N 115.047 115.047 113.243 1.804 RESID 67 (S): HA 4.459 4.459 4.297 0.162 RESID 67 (S): C 175.003 175.003 174.136 0.867 RESID 67 (S): CA 59.246 59.246 59.547 -0.301 RESID 67 (S): CB 63.693 63.693 62.451 1.242 RESID 67 (S): H 7.859 7.859 8.069 -0.210 RESID 68 (G): N 110.437 110.437 110.892 -0.455 RESID 68 (G): C 173.812 173.812 174.617 -0.805 RESID 68 (G): CA 45.307 45.307 46.007 -0.700 RESID 68 (G): H 8.281 8.281 8.782 -0.501 RESID 69 (E): N 120.321 120.321 120.164 0.157 RESID 69 (E): HA 4.280 4.280 4.332 -0.052 RESID 69 (E): C 176.124 176.124 176.254 -0.130 RESID 69 (E): CA 56.393 56.393 57.096 -0.703 RESID 69 (E): CB 30.396 30.396 29.720 0.676 RESID 69 (E): H 8.069 8.069 8.843 -0.774 RESID 70 (K): N 123.278 123.278 118.785 4.493 RESID 70 (K): HA 4.594 4.594 4.740 -0.146 RESID 70 (K): CA 54.065 54.065 53.458 0.607 RESID 70 (K): CB 32.557 32.557 33.304 -0.747 RESID 70 (K): H 8.349 8.349 7.540 0.809 RESID 71 (P): HA 4.391 4.391 4.619 -0.228 RESID 71 (P): C 176.178 176.178 176.491 -0.313 RESID 71 (P): CA 63.143 63.143 62.782 0.360 RESID 71 (P): CB 31.837 31.837 32.473 -0.636 RESID 72 (F): N 120.324 120.324 122.077 -1.753 RESID 72 (F): HA 4.606 4.606 4.324 0.282 RESID 72 (F): C 174.546 174.546 176.116 -1.570 RESID 72 (F): CA 57.543 57.543 59.670 -2.127 RESID 72 (F): CB 39.501 39.501 39.592 -0.091 RESID 72 (F): H 8.177 8.177 8.479 -0.302 N HA C CA CB H RESID 13 (N): 5.289 -0.296 0.038 1.848 1.110 -0.567 RESID 14 (G): 0.843 ----- 0.181 0.627 ----- -0.310 RESID 15 (K): -1.427 -0.214 0.490 0.803 -0.251 0.412 RESID 16 (L): 2.928 -0.306 -1.925 1.552 -1.928 0.296 RESID 17 (K): 0.063 0.290 0.128 -1.124 0.150 -0.282 RESID 18 (C): 2.876 -0.138 1.159 1.250 2.244 0.402 RESID 19 (D): 3.450 -0.235 -0.764 1.583 -2.322 0.763 RESID 20 (V): 0.345 -0.172 1.183 2.555 0.335 0.812 RESID 21 (C): -11.358 0.506 1.380 -0.898 4.148 -0.140 RESID 22 (G): 0.013 ----- -0.200 1.212 ----- -0.466 RESID 23 (M): -1.027 -0.560 -0.442 2.450 0.381 0.157 RESID 24 (V): 5.705 0.021 1.190 0.363 -1.063 0.075 RESID 25 (C): 0.116 -0.025 -0.363 -0.001 2.201 0.214 RESID 26 (I): -5.393 -0.051 -0.390 0.094 -1.039 0.039 RESID 27 (G): -5.896 ----- ----- 0.464 ----- -0.952 RESID 28 (P): ----- -0.257 2.194 2.715 -0.656 ----- RESID 29 (N): -1.992 -0.151 1.011 4.158 0.562 0.118 RESID 30 (V): 2.484 -0.212 1.535 0.625 0.311 -0.268 RESID 31 (L): 3.665 0.354 -1.243 0.534 0.842 -0.037 RESID 32 (M): -1.358 -0.083 0.877 0.305 -0.498 0.538 RESID 33 (V): 0.300 0.067 1.405 0.099 0.455 0.208 RESID 34 (H): 1.330 0.075 1.310 -0.460 -1.985 0.358 RESID 35 (K): 1.434 -0.287 -0.505 1.203 -0.854 1.393 RESID 36 (R): -1.908 0.016 -0.937 -0.486 -0.092 -0.653 RESID 37 (S): -0.743 -0.037 -1.842 -0.863 -1.016 -0.240 RESID 38 (H): 0.768 0.468 -0.286 -2.598 -2.478 -0.335 RESID 39 (T): 0.817 0.319 0.681 -0.312 0.574 -0.237 RESID 40 (G): -0.737 ----- 0.731 -0.088 ----- 0.174 RESID 41 (E): -2.626 -0.132 -0.233 0.586 0.124 -0.293 RESID 42 (R): -4.765 0.148 ----- -0.536 0.003 0.090 RESID 43 (P): ----- -0.065 0.110 0.809 -0.173 ----- RESID 44 (F): 3.779 0.667 -0.169 -0.352 2.632 -0.045 RESID 45 (H): 1.992 0.314 -2.927 -0.616 1.457 0.916 RESID 46 (C): -3.707 0.250 2.363 0.617 3.642 0.741 RESID 47 (N): 1.909 -0.132 0.613 0.754 0.272 0.537 RESID 48 (Q): -1.105 -0.103 0.288 0.777 0.278 0.993 RESID 49 (C): -3.554 0.296 -1.040 -2.001 2.470 -0.246 RESID 50 (G): 3.928 ----- 0.417 0.922 ----- -0.103 RESID 51 (A): 3.420 -0.201 0.141 2.057 -0.156 0.699 RESID 52 (S): -0.440 0.010 0.193 0.065 -0.327 0.168 RESID 53 (F): -3.699 0.095 -0.544 0.104 1.425 0.177 RESID 54 (T): 0.383 0.046 0.129 1.314 -0.150 0.555 RESID 55 (Q): -2.415 0.185 -0.085 -0.732 0.606 -0.353 RESID 56 (K): 3.756 -0.778 -0.253 0.274 -0.192 -0.125 RESID 57 (G): -2.408 ----- -0.076 -0.185 ----- 0.283 RESID 58 (N): -1.479 0.032 0.510 -0.063 -0.177 -1.459 RESID 59 (L): 0.611 -0.634 -0.452 0.379 -1.762 -0.496 RESID 60 (L): -1.002 0.012 0.554 0.129 -0.618 -0.230 RESID 61 (R): -1.324 -0.060 -0.667 0.526 0.617 -0.362 RESID 62 (H): -0.734 -0.249 -0.886 -0.571 -1.606 -0.179 RESID 63 (I): 0.831 -0.362 1.015 1.615 0.303 -0.019 RESID 64 (K): -2.376 0.064 0.094 -0.754 -0.194 -0.636 RESID 65 (L): 0.073 0.016 -0.208 -0.599 -0.553 0.166 RESID 66 (H): -0.893 0.288 -0.199 -1.936 -2.178 -0.197 RESID 67 (S): 1.804 0.162 0.867 -0.301 1.242 -0.210 RESID 68 (G): -0.455 ----- -0.805 -0.700 ----- -0.501 RESID 69 (E): 0.157 -0.052 -0.130 -0.703 0.676 -0.774 RESID 70 (K): 4.493 -0.146 ----- 0.607 -0.747 0.809 RESID 71 (P): ----- -0.228 -0.313 0.360 -0.636 ----- RESID 72 (F): -1.753 0.282 -1.570 -2.127 -0.091 -0.302 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 57 Average Difference: 0.123 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 61 Average Difference: 0.012 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 58 Average Difference: -0.046 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 61 Average Difference: -0.299 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 54 Average Difference: -0.086 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 57 Average Difference: -0.019 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.543 -0.283 RESID 12 (P): C 175.377 175.377 176.588 -1.211 RESID 12 (P): CA 63.385 63.385 62.744 0.641 RESID 12 (P): CB 32.069 32.069 32.338 -0.269 RESID 13 (N): N 123.885 123.885 121.577 2.308 RESID 13 (N): HA 4.464 4.464 4.738 -0.274 RESID 13 (N): C 176.178 176.178 175.533 0.645 RESID 13 (N): CA 54.834 54.834 53.040 1.794 RESID 13 (N): CB 41.005 41.005 38.819 2.186 RESID 13 (N): H 8.001 8.001 8.692 -0.691 RESID 14 (G): N 113.831 113.831 110.901 2.930 RESID 14 (G): C 174.152 174.152 173.869 0.283 RESID 14 (G): CA 45.365 45.365 45.200 0.165 RESID 14 (G): H 8.367 8.367 8.547 -0.180 RESID 15 (K): N 119.903 119.903 123.437 -3.534 RESID 15 (K): HA 4.297 4.297 4.708 -0.411 RESID 15 (K): C 176.217 176.217 175.470 0.747 RESID 15 (K): CA 56.921 56.921 55.742 1.179 RESID 15 (K): CB 32.804 32.804 34.322 -1.518 RESID 15 (K): H 8.200 8.200 8.272 -0.072 RESID 16 (L): N 122.670 122.670 121.535 1.135 RESID 16 (L): HA 4.454 4.454 4.810 -0.356 RESID 16 (L): C 173.805 173.805 175.835 -2.030 RESID 16 (L): CA 55.080 55.080 53.825 1.255 RESID 16 (L): CB 41.852 41.852 43.852 -2.000 RESID 16 (L): H 8.394 8.394 8.353 0.041 RESID 17 (K): N 120.445 120.445 121.778 -1.333 RESID 17 (K): HA 4.877 4.877 4.691 0.186 RESID 17 (K): C 175.777 175.777 175.776 0.001 RESID 17 (K): CA 54.489 54.489 55.518 -1.029 RESID 17 (K): CB 35.154 35.154 33.886 1.268 RESID 17 (K): H 8.026 8.026 8.348 -0.322 RESID 18 (C): N 127.176 127.176 121.308 5.868 RESID 18 (C): HA 4.227 4.227 4.644 -0.417 RESID 18 (C): C 176.551 176.551 175.052 1.499 RESID 18 (C): CA 60.677 60.677 57.524 3.153 RESID 18 (C): CB 29.821 29.821 27.616 2.205 RESID 18 (C): H 9.071 9.071 8.574 0.497 RESID 19 (D): N 130.419 130.419 125.558 4.861 RESID 19 (D): HA 4.364 4.364 4.557 -0.193 RESID 19 (D): C 175.433 175.433 175.715 -0.282 RESID 19 (D): CA 55.671 55.671 54.379 1.292 RESID 19 (D): CB 39.613 39.613 41.698 -2.085 RESID 19 (D): H 9.137 9.137 8.509 0.628 RESID 20 (V): N 123.067 123.067 120.497 2.570 RESID 20 (V): HA 3.822 3.822 4.529 -0.707 RESID 20 (V): C 177.009 177.009 175.063 1.946 RESID 20 (V): CA 65.362 65.362 61.033 4.329 RESID 20 (V): CB 32.970 32.970 33.111 -0.141 RESID 20 (V): H 9.022 9.022 8.279 0.743 RESID 21 (C): N 115.484 115.484 121.779 -6.295 RESID 21 (C): HA 5.115 5.115 5.094 0.021 RESID 21 (C): C 176.178 176.178 174.685 1.493 RESID 21 (C): CA 58.067 58.067 57.650 0.417 RESID 21 (C): CB 33.096 33.096 31.076 2.020 RESID 21 (C): H 8.092 8.092 8.190 -0.098 RESID 22 (G): N 113.222 113.222 108.157 5.065 RESID 22 (G): C 173.028 173.028 173.887 -0.859 RESID 22 (G): CA 45.741 45.741 44.866 0.875 RESID 22 (G): H 7.931 7.931 8.166 -0.235 RESID 23 (M): N 122.930 122.930 120.691 2.239 RESID 23 (M): HA 4.075 4.075 4.607 -0.532 RESID 23 (M): C 174.950 174.950 175.917 -0.967 RESID 23 (M): CA 57.226 57.226 55.316 1.910 RESID 23 (M): CB 33.750 33.750 33.112 0.638 RESID 23 (M): H 8.276 8.276 7.913 0.363 RESID 24 (V): N 126.800 126.800 123.972 2.828 RESID 24 (V): HA 4.330 4.330 4.413 -0.083 RESID 24 (V): C 176.124 176.124 174.537 1.587 RESID 24 (V): CA 62.581 62.581 61.774 0.807 RESID 24 (V): CB 31.843 31.843 33.898 -2.055 RESID 24 (V): H 8.466 8.466 8.167 0.299 RESID 25 (C): N 125.377 125.377 126.437 -1.060 RESID 25 (C): HA 4.729 4.729 5.052 -0.323 RESID 25 (C): C 173.829 173.829 173.952 -0.123 RESID 25 (C): CA 57.510 57.510 57.661 -0.151 RESID 25 (C): CB 31.649 31.649 28.022 3.627 RESID 25 (C): H 8.720 8.720 8.662 0.058 RESID 26 (I): N 119.435 119.435 121.254 -1.819 RESID 26 (I): HA 4.170 4.170 5.212 -1.042 RESID 26 (I): C 175.334 175.334 175.419 -0.085 RESID 26 (I): CA 61.946 61.946 60.288 1.658 RESID 26 (I): CB 37.870 37.870 40.407 -2.537 RESID 26 (I): H 8.407 8.407 8.817 -0.410 RESID 27 (G): N 109.455 109.455 109.858 -0.403 RESID 27 (G): CA 44.598 44.598 43.910 0.688 RESID 27 (G): H 7.444 7.444 8.867 -1.423 RESID 28 (P): HA 4.180 4.180 4.520 -0.340 RESID 28 (P): C 178.526 178.526 176.573 1.953 RESID 28 (P): CA 65.014 65.014 61.969 3.045 RESID 28 (P): CB 31.748 31.748 33.905 -2.157 RESID 29 (N): N 118.871 118.871 119.694 -0.823 RESID 29 (N): HA 4.574 4.574 4.740 -0.166 RESID 29 (N): C 176.925 176.925 176.598 0.327 RESID 29 (N): CA 56.454 56.454 52.940 3.514 RESID 29 (N): CB 37.481 37.481 37.533 -0.052 RESID 29 (N): H 8.722 8.722 8.681 0.041 RESID 30 (V): N 120.904 120.904 115.800 5.104 RESID 30 (V): HA 3.717 3.717 3.586 0.131 RESID 30 (V): C 178.526 178.526 176.384 2.142 RESID 30 (V): CA 65.881 65.881 64.709 1.172 RESID 30 (V): CB 31.840 31.840 31.771 0.069 RESID 30 (V): H 7.475 7.475 7.174 0.301 RESID 31 (L): N 120.665 120.665 118.919 1.746 RESID 31 (L): HA 4.467 4.467 4.091 0.376 RESID 31 (L): C 177.379 177.379 178.926 -1.547 RESID 31 (L): CA 58.102 58.102 57.276 0.826 RESID 31 (L): CB 41.367 41.367 41.346 0.021 RESID 31 (L): H 7.853 7.853 7.742 0.111 RESID 32 (M): N 117.671 117.671 118.475 -0.804 RESID 32 (M): HA 4.099 4.099 4.231 -0.132 RESID 32 (M): C 178.927 178.927 178.157 0.770 RESID 32 (M): CA 59.015 59.015 57.648 1.367 RESID 32 (M): CB 32.105 32.105 32.132 -0.027 RESID 32 (M): H 7.974 7.974 7.220 0.754 RESID 33 (V): N 119.384 119.384 117.042 2.342 RESID 33 (V): HA 3.542 3.542 3.698 -0.156 RESID 33 (V): C 179.275 179.275 177.363 1.912 RESID 33 (V): CA 66.653 66.653 65.677 0.976 RESID 33 (V): CB 31.815 31.815 30.747 1.068 RESID 33 (V): H 7.747 7.747 7.399 0.348 RESID 34 (H): N 120.938 120.938 118.100 2.838 RESID 34 (H): HA 4.220 4.220 4.098 0.122 RESID 34 (H): C 178.486 178.486 176.950 1.536 RESID 34 (H): CA 59.798 59.798 58.036 1.762 RESID 34 (H): CB 28.036 28.036 29.218 -1.182 RESID 34 (H): H 8.664 8.664 7.455 1.209 RESID 35 (K): N 119.725 119.725 119.666 0.059 RESID 35 (K): HA 3.716 3.716 4.195 -0.479 RESID 35 (K): C 178.526 178.526 179.148 -0.622 RESID 35 (K): CA 60.666 60.666 59.457 1.209 RESID 35 (K): CB 31.428 31.428 32.380 -0.952 RESID 35 (K): H 9.034 9.034 7.695 1.339 RESID 36 (R): N 118.491 118.491 118.452 0.039 RESID 36 (R): HA 4.149 4.149 4.171 -0.022 RESID 36 (R): C 177.752 177.752 178.952 -1.200 RESID 36 (R): CA 58.107 58.107 58.533 -0.426 RESID 36 (R): CB 29.714 29.714 29.909 -0.195 RESID 36 (R): H 7.458 7.458 7.715 -0.257 RESID 37 (S): N 113.811 113.811 115.786 -1.975 RESID 37 (S): HA 4.202 4.202 4.124 0.078 RESID 37 (S): C 174.576 174.576 175.128 -0.552 RESID 37 (S): CA 60.412 60.412 61.163 -0.751 RESID 37 (S): CB 62.129 62.129 62.793 -0.664 RESID 37 (S): H 7.771 7.771 7.647 0.124 RESID 38 (H): N 118.829 118.829 118.411 0.418 RESID 38 (H): HA 4.994 4.994 4.854 0.140 RESID 38 (H): C 174.977 174.977 177.528 -2.551 RESID 38 (H): CA 54.798 54.798 57.431 -2.633 RESID 38 (H): CB 28.317 28.317 29.602 -1.285 RESID 38 (H): H 7.265 7.265 7.513 -0.248 RESID 39 (T): N 113.289 113.289 112.963 0.326 RESID 39 (T): HA 4.353 4.353 4.118 0.235 RESID 39 (T): C 174.977 174.977 176.279 -1.302 RESID 39 (T): CA 62.252 62.252 64.870 -2.618 RESID 39 (T): CB 69.773 69.773 69.278 0.495 RESID 39 (T): H 7.814 7.814 7.876 -0.062 RESID 40 (G): N 110.879 110.879 108.466 2.413 RESID 40 (G): C 173.802 173.802 174.835 -1.033 RESID 40 (G): CA 45.173 45.173 44.961 0.212 RESID 40 (G): H 8.425 8.425 7.496 0.929 RESID 41 (E): N 120.081 120.081 123.454 -3.373 RESID 41 (E): HA 4.222 4.222 4.365 -0.143 RESID 41 (E): C 176.151 176.151 175.188 0.963 RESID 41 (E): CA 56.710 56.710 55.544 1.166 RESID 41 (E): CB 30.550 30.550 27.981 2.569 RESID 41 (E): H 8.127 8.127 7.992 0.135 RESID 42 (R): N 121.379 121.379 124.130 -2.751 RESID 42 (R): HA 4.530 4.530 4.743 -0.213 RESID 42 (R): CA 53.378 53.378 52.935 0.442 RESID 42 (R): CB 30.025 30.025 30.379 -0.354 RESID 42 (R): H 8.370 8.370 7.596 0.774 RESID 43 (P): HA 4.260 4.260 4.297 -0.037 RESID 43 (P): C 176.151 176.151 176.173 -0.022 RESID 43 (P): CA 63.652 63.652 62.656 0.996 RESID 43 (P): CB 32.069 32.069 32.020 0.049 RESID 44 (F): N 116.589 116.589 123.683 -7.094 RESID 44 (F): HA 4.845 4.845 4.425 0.420 RESID 44 (F): C 174.603 174.603 175.733 -1.130 RESID 44 (F): CA 57.080 57.080 58.984 -1.904 RESID 44 (F): CB 39.654 39.654 39.903 -0.249 RESID 44 (F): H 7.659 7.659 8.205 -0.546 RESID 45 (H): N 121.791 121.791 123.398 -1.607 RESID 45 (H): HA 5.291 5.291 5.178 0.113 RESID 45 (H): C 172.655 172.655 174.538 -1.883 RESID 45 (H): CA 54.560 54.560 55.012 -0.452 RESID 45 (H): CB 31.774 31.774 32.166 -0.392 RESID 45 (H): H 9.070 9.070 8.734 0.336 RESID 46 (C): N 125.392 125.392 128.344 -2.952 RESID 46 (C): HA 4.542 4.542 4.436 0.106 RESID 46 (C): C 176.525 176.525 173.557 2.968 RESID 46 (C): CA 59.233 59.233 58.671 0.562 RESID 46 (C): CB 29.948 29.948 26.810 3.138 RESID 46 (C): H 9.189 9.189 8.418 0.771 RESID 47 (N): N 128.827 128.827 125.346 3.481 RESID 47 (N): HA 4.697 4.697 4.413 0.284 RESID 47 (N): C 175.433 175.433 175.168 0.265 RESID 47 (N): CA 54.982 54.982 53.977 1.005 RESID 47 (N): CB 38.237 38.237 39.363 -1.126 RESID 47 (N): H 9.302 9.302 8.424 0.878 RESID 48 (Q): N 120.952 120.952 119.127 1.825 RESID 48 (Q): HA 4.307 4.307 4.154 0.153 RESID 48 (Q): C 176.151 176.151 174.606 1.545 RESID 48 (Q): CA 57.832 57.832 57.145 0.687 RESID 48 (Q): CB 29.163 29.163 26.659 2.504 RESID 48 (Q): H 9.139 9.139 8.651 0.488 RESID 49 (C): N 116.176 116.176 116.832 -0.656 RESID 49 (C): HA 5.149 5.149 4.771 0.378 RESID 49 (C): C 175.430 175.430 174.773 0.657 RESID 49 (C): CA 58.349 58.349 59.133 -0.784 RESID 49 (C): CB 32.264 32.264 29.988 2.276 RESID 49 (C): H 8.117 8.117 8.219 -0.102 RESID 50 (G): N 111.724 111.724 110.581 1.143 RESID 50 (G): C 173.758 173.758 173.387 0.371 RESID 50 (G): CA 45.891 45.891 45.346 0.545 RESID 50 (G): H 8.142 8.142 7.946 0.196 RESID 51 (A): N 126.041 126.041 122.060 3.981 RESID 51 (A): HA 4.087 4.087 4.528 -0.441 RESID 51 (A): C 175.350 175.350 174.812 0.538 RESID 51 (A): CA 53.505 53.505 51.034 2.471 RESID 51 (A): CB 19.611 19.611 21.347 -1.736 RESID 51 (A): H 8.420 8.420 7.805 0.615 RESID 52 (S): N 113.511 113.511 116.258 -2.747 RESID 52 (S): HA 5.255 5.255 5.480 -0.225 RESID 52 (S): C 173.002 173.002 173.155 -0.153 RESID 52 (S): CA 56.680 56.680 56.987 -0.307 RESID 52 (S): CB 65.958 65.958 65.290 0.668 RESID 52 (S): H 7.829 7.829 7.798 0.031 RESID 53 (F): N 117.376 117.376 124.300 -6.924 RESID 53 (F): HA 4.878 4.878 4.750 0.128 RESID 53 (F): C 174.977 174.977 176.150 -1.173 RESID 53 (F): CA 57.556 57.556 57.714 -0.158 RESID 53 (F): CB 43.874 43.874 42.126 1.748 RESID 53 (F): H 8.802 8.802 9.055 -0.253 RESID 54 (T): N 114.290 114.290 116.566 -2.276 RESID 54 (T): HA 4.553 4.553 4.095 0.458 RESID 54 (T): C 174.229 174.229 173.891 0.338 RESID 54 (T): CA 63.789 63.789 63.816 -0.027 RESID 54 (T): CB 69.491 69.491 69.219 0.272 RESID 54 (T): H 9.129 9.129 8.579 0.550 RESID 55 (Q): N 117.684 117.684 119.591 -1.907 RESID 55 (Q): HA 4.784 4.784 4.753 0.031 RESID 55 (Q): C 176.124 176.124 176.438 -0.314 RESID 55 (Q): CA 54.065 54.065 54.812 -0.747 RESID 55 (Q): CB 31.444 31.444 29.782 1.663 RESID 55 (Q): H 7.563 7.563 7.981 -0.418 RESID 56 (K): N 127.497 127.497 125.202 2.295 RESID 56 (K): HA 2.791 2.791 3.555 -0.764 RESID 56 (K): C 178.179 178.179 178.126 0.053 RESID 56 (K): CA 59.297 59.297 59.444 -0.146 RESID 56 (K): CB 31.734 31.734 31.410 0.324 RESID 56 (K): H 8.680 8.680 9.041 -0.361 RESID 57 (G): N 105.111 105.111 107.390 -2.279 RESID 57 (G): C 176.204 176.204 176.340 -0.136 RESID 57 (G): CA 47.070 47.070 47.277 -0.207 RESID 57 (G): H 8.900 8.900 8.668 0.232 RESID 58 (N): N 117.732 117.732 119.849 -2.117 RESID 58 (N): HA 4.448 4.448 4.412 0.036 RESID 58 (N): C 177.325 177.325 176.905 0.420 RESID 58 (N): CA 54.912 54.912 55.377 -0.465 RESID 58 (N): CB 37.462 37.462 37.801 -0.339 RESID 58 (N): H 6.958 6.958 7.512 -0.554 RESID 59 (L): N 123.027 123.027 122.484 0.543 RESID 59 (L): HA 3.126 3.126 3.804 -0.678 RESID 59 (L): C 177.352 177.352 177.771 -0.419 RESID 59 (L): CA 57.659 57.659 57.844 -0.186 RESID 59 (L): CB 39.910 39.910 41.926 -2.016 RESID 59 (L): H 6.885 6.885 7.437 -0.552 RESID 60 (L): N 117.860 117.860 117.878 -0.018 RESID 60 (L): HA 3.896 3.896 3.853 0.043 RESID 60 (L): C 179.669 179.669 179.180 0.489 RESID 60 (L): CA 58.138 58.138 57.683 0.455 RESID 60 (L): CB 40.632 40.632 41.252 -0.620 RESID 60 (L): H 8.078 8.078 8.256 -0.178 RESID 61 (R): N 117.382 117.382 119.282 -1.900 RESID 61 (R): HA 3.928 3.928 3.871 0.057 RESID 61 (R): C 177.752 177.752 178.120 -0.368 RESID 61 (R): CA 59.258 59.258 59.315 -0.057 RESID 61 (R): CB 30.346 30.346 30.041 0.305 RESID 61 (R): H 7.414 7.414 7.440 -0.026 RESID 62 (H): N 119.118 119.118 119.326 -0.208 RESID 62 (H): HA 4.111 4.111 4.241 -0.130 RESID 62 (H): C 176.978 176.978 177.463 -0.485 RESID 62 (H): CA 59.566 59.566 59.651 -0.085 RESID 62 (H): CB 28.558 28.558 29.763 -1.205 RESID 62 (H): H 7.360 7.360 7.650 -0.290 RESID 63 (I): N 116.662 116.662 114.711 1.951 RESID 63 (I): HA 3.669 3.669 3.186 0.483 RESID 63 (I): C 178.526 178.526 177.301 1.225 RESID 63 (I): CA 65.875 65.875 63.737 2.138 RESID 63 (I): CB 38.085 38.085 37.785 0.300 RESID 63 (I): H 8.500 8.500 8.158 0.342 RESID 64 (K): N 119.456 119.456 120.739 -1.283 RESID 64 (K): HA 4.068 4.068 3.978 0.090 RESID 64 (K): C 178.553 178.553 178.736 -0.183 RESID 64 (K): CA 58.667 58.667 58.762 -0.095 RESID 64 (K): CB 32.004 32.004 31.691 0.313 RESID 64 (K): H 7.174 7.174 7.296 -0.122 RESID 65 (L): N 118.539 118.539 116.909 1.630 RESID 65 (L): HA 4.064 4.064 3.989 0.075 RESID 65 (L): C 178.980 178.980 179.226 -0.246 RESID 65 (L): CA 56.607 56.607 57.715 -1.108 RESID 65 (L): CB 40.977 40.977 41.934 -0.957 RESID 65 (L): H 7.744 7.744 7.477 0.267 RESID 66 (H): N 115.422 115.422 112.320 3.102 RESID 66 (H): HA 4.733 4.733 4.570 0.163 RESID 66 (H): C 175.671 175.671 174.383 1.288 RESID 66 (H): CA 56.128 56.128 54.767 1.361 RESID 66 (H): CB 28.573 28.573 29.537 -0.964 RESID 66 (H): H 7.357 7.357 7.309 0.048 RESID 67 (S): N 115.047 115.047 113.591 1.456 RESID 67 (S): HA 4.459 4.459 4.186 0.273 RESID 67 (S): C 175.003 175.003 174.716 0.287 RESID 67 (S): CA 59.246 59.246 59.167 0.079 RESID 67 (S): CB 63.693 63.693 62.021 1.672 RESID 67 (S): H 7.859 7.859 7.106 0.753 RESID 68 (G): N 110.437 110.437 111.008 -0.571 RESID 68 (G): C 173.812 173.812 174.176 -0.364 RESID 68 (G): CA 45.307 45.307 45.715 -0.408 RESID 68 (G): H 8.281 8.281 8.154 0.127 RESID 69 (E): N 120.321 120.321 119.450 0.871 RESID 69 (E): HA 4.280 4.280 4.516 -0.236 RESID 69 (E): C 176.124 176.124 175.164 0.960 RESID 69 (E): CA 56.393 56.393 55.887 0.506 RESID 69 (E): CB 30.396 30.396 27.945 2.451 RESID 69 (E): H 8.069 8.069 8.438 -0.369 RESID 70 (K): N 123.278 123.278 121.216 2.062 RESID 70 (K): HA 4.594 4.594 4.703 -0.109 RESID 70 (K): CA 54.065 54.065 53.241 0.824 RESID 70 (K): CB 32.557 32.557 32.733 -0.176 RESID 70 (K): H 8.349 8.349 7.981 0.368 RESID 71 (P): HA 4.391 4.391 4.396 -0.005 RESID 71 (P): C 176.178 176.178 175.613 0.565 RESID 71 (P): CA 63.143 63.143 63.102 0.041 RESID 71 (P): CB 31.837 31.837 30.731 1.106 RESID 72 (F): N 120.324 120.324 126.981 -6.657 RESID 72 (F): HA 4.606 4.606 4.356 0.250 RESID 72 (F): C 174.546 174.546 175.767 -1.221 RESID 72 (F): CA 57.543 57.543 58.575 -1.032 RESID 72 (F): CB 39.501 39.501 39.626 -0.125 RESID 72 (F): H 8.177 8.177 8.188 -0.011 N HA C CA CB H RESID 13 (N): 2.308 -0.274 0.645 1.794 2.186 -0.691 RESID 14 (G): 2.930 ----- 0.283 0.165 ----- -0.180 RESID 15 (K): -3.534 -0.411 0.747 1.179 -1.518 -0.072 RESID 16 (L): 1.135 -0.356 -2.030 1.255 -2.000 0.041 RESID 17 (K): -1.333 0.186 0.001 -1.029 1.268 -0.322 RESID 18 (C): 5.868 -0.417 1.499 3.153 2.205 0.497 RESID 19 (D): 4.861 -0.193 -0.282 1.292 -2.085 0.628 RESID 20 (V): 2.570 -0.707 1.946 4.329 -0.141 0.743 RESID 21 (C): -6.295 0.021 1.493 0.417 2.020 -0.098 RESID 22 (G): 5.065 ----- -0.859 0.875 ----- -0.235 RESID 23 (M): 2.239 -0.532 -0.967 1.910 0.638 0.363 RESID 24 (V): 2.828 -0.083 1.587 0.807 -2.055 0.299 RESID 25 (C): -1.060 -0.323 -0.123 -0.151 3.627 0.058 RESID 26 (I): -1.819 -1.042 -0.085 1.658 -2.537 -0.410 RESID 27 (G): -0.403 ----- ----- 0.688 ----- -1.423 RESID 28 (P): ----- -0.340 1.953 3.045 -2.157 ----- RESID 29 (N): -0.823 -0.166 0.327 3.514 -0.052 0.041 RESID 30 (V): 5.104 0.131 2.142 1.172 0.069 0.301 RESID 31 (L): 1.746 0.376 -1.547 0.826 0.021 0.111 RESID 32 (M): -0.804 -0.132 0.770 1.367 -0.027 0.754 RESID 33 (V): 2.342 -0.156 1.912 0.976 1.068 0.348 RESID 34 (H): 2.838 0.122 1.536 1.762 -1.182 1.209 RESID 35 (K): 0.059 -0.479 -0.622 1.209 -0.952 1.339 RESID 36 (R): 0.039 -0.022 -1.200 -0.426 -0.195 -0.257 RESID 37 (S): -1.975 0.078 -0.552 -0.751 -0.664 0.124 RESID 38 (H): 0.418 0.140 -2.551 -2.633 -1.285 -0.248 RESID 39 (T): 0.326 0.235 -1.302 -2.618 0.495 -0.062 RESID 40 (G): 2.413 ----- -1.033 0.212 ----- 0.929 RESID 41 (E): -3.373 -0.143 0.963 1.166 2.569 0.135 RESID 42 (R): -2.751 -0.213 ----- 0.442 -0.354 0.774 RESID 43 (P): ----- -0.037 -0.022 0.996 0.049 ----- RESID 44 (F): -7.094 0.420 -1.130 -1.904 -0.249 -0.546 RESID 45 (H): -1.607 0.113 -1.883 -0.452 -0.392 0.336 RESID 46 (C): -2.952 0.106 2.968 0.562 3.138 0.771 RESID 47 (N): 3.481 0.284 0.265 1.005 -1.126 0.878 RESID 48 (Q): 1.825 0.153 1.545 0.687 2.504 0.488 RESID 49 (C): -0.656 0.378 0.657 -0.784 2.276 -0.102 RESID 50 (G): 1.143 ----- 0.371 0.545 ----- 0.196 RESID 51 (A): 3.981 -0.441 0.538 2.471 -1.736 0.615 RESID 52 (S): -2.747 -0.225 -0.153 -0.307 0.668 0.031 RESID 53 (F): -6.924 0.128 -1.173 -0.158 1.748 -0.253 RESID 54 (T): -2.276 0.458 0.338 -0.027 0.272 0.550 RESID 55 (Q): -1.907 0.031 -0.314 -0.747 1.663 -0.418 RESID 56 (K): 2.295 -0.764 0.053 -0.146 0.324 -0.361 RESID 57 (G): -2.279 ----- -0.136 -0.207 ----- 0.232 RESID 58 (N): -2.117 0.036 0.420 -0.465 -0.339 -0.554 RESID 59 (L): 0.543 -0.678 -0.419 -0.186 -2.016 -0.552 RESID 60 (L): -0.018 0.043 0.489 0.455 -0.620 -0.178 RESID 61 (R): -1.900 0.057 -0.368 -0.057 0.305 -0.026 RESID 62 (H): -0.208 -0.130 -0.485 -0.085 -1.205 -0.290 RESID 63 (I): 1.951 0.483 1.225 2.138 0.300 0.342 RESID 64 (K): -1.283 0.090 -0.183 -0.095 0.313 -0.122 RESID 65 (L): 1.630 0.075 -0.246 -1.108 -0.957 0.267 RESID 66 (H): 3.102 0.163 1.288 1.361 -0.964 0.048 RESID 67 (S): 1.456 0.273 0.287 0.079 1.672 0.753 RESID 68 (G): -0.571 ----- -0.364 -0.408 ----- 0.127 RESID 69 (E): 0.871 -0.236 0.960 0.506 2.451 -0.369 RESID 70 (K): 2.062 -0.109 ----- 0.824 -0.176 0.368 RESID 71 (P): ----- -0.005 0.565 0.041 1.106 ----- RESID 72 (F): -6.657 0.250 -1.221 -1.032 -0.125 -0.011 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 57 Average Difference: -0.071 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 61 Average Difference: 0.059 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 58 Average Difference: -0.126 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 61 Average Difference: -0.520 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 54 Average Difference: -0.140 +/- 1.485 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 57 Average Difference: -0.121 +/- 0.502 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.570 -0.310 RESID 12 (P): C 175.377 175.377 175.762 -0.385 RESID 12 (P): CA 63.385 63.385 62.735 0.650 RESID 12 (P): CB 32.069 32.069 32.448 -0.379 RESID 13 (N): N 123.885 123.885 118.453 5.432 RESID 13 (N): HA 4.464 4.464 4.777 -0.313 RESID 13 (N): C 176.178 176.178 174.589 1.589 RESID 13 (N): CA 54.834 54.834 53.316 1.518 RESID 13 (N): CB 41.005 41.005 39.683 1.322 RESID 13 (N): H 8.001 8.001 8.469 -0.468 RESID 14 (G): N 113.831 113.831 110.094 3.737 RESID 14 (G): C 174.152 174.152 173.161 0.991 RESID 14 (G): CA 45.365 45.365 45.480 -0.115 RESID 14 (G): H 8.367 8.367 8.356 0.011 RESID 15 (K): N 119.903 119.903 123.029 -3.126 RESID 15 (K): HA 4.297 4.297 4.490 -0.193 RESID 15 (K): C 176.217 176.217 176.078 0.139 RESID 15 (K): CA 56.921 56.921 56.591 0.330 RESID 15 (K): CB 32.804 32.804 33.054 -0.250 RESID 15 (K): H 8.200 8.200 8.319 -0.119 RESID 16 (L): N 122.670 122.670 121.946 0.724 RESID 16 (L): HA 4.454 4.454 4.943 -0.489 RESID 16 (L): C 173.805 173.805 175.365 -1.560 RESID 16 (L): CA 55.080 55.080 54.009 1.071 RESID 16 (L): CB 41.852 41.852 43.895 -2.043 RESID 16 (L): H 8.394 8.394 8.162 0.232 RESID 17 (K): N 120.445 120.445 117.972 2.473 RESID 17 (K): HA 4.877 4.877 4.419 0.458 RESID 17 (K): C 175.777 175.777 175.000 0.777 RESID 17 (K): CA 54.489 54.489 56.007 -1.518 RESID 17 (K): CB 35.154 35.154 32.413 2.740 RESID 17 (K): H 8.026 8.026 8.535 -0.509 RESID 18 (C): N 127.176 127.176 121.197 5.979 RESID 18 (C): HA 4.227 4.227 4.409 -0.182 RESID 18 (C): C 176.551 176.551 174.648 1.903 RESID 18 (C): CA 60.677 60.677 58.898 1.779 RESID 18 (C): CB 29.821 29.821 26.698 3.123 RESID 18 (C): H 9.071 9.071 8.159 0.912 RESID 19 (D): N 130.419 130.419 125.846 4.573 RESID 19 (D): HA 4.364 4.364 4.749 -0.385 RESID 19 (D): C 175.433 175.433 174.720 0.713 RESID 19 (D): CA 55.671 55.671 53.599 2.072 RESID 19 (D): CB 39.613 39.613 42.195 -2.582 RESID 19 (D): H 9.137 9.137 8.525 0.612 RESID 20 (V): N 123.067 123.067 117.806 5.261 RESID 20 (V): HA 3.822 3.822 4.580 -0.758 RESID 20 (V): C 177.009 177.009 175.873 1.136 RESID 20 (V): CA 65.362 65.362 61.368 3.994 RESID 20 (V): CB 32.970 32.970 33.708 -0.738 RESID 20 (V): H 9.022 9.022 8.147 0.875 RESID 21 (C): N 115.484 115.484 123.854 -8.370 RESID 21 (C): HA 5.115 5.115 4.665 0.450 RESID 21 (C): C 176.178 176.178 175.081 1.097 RESID 21 (C): CA 58.067 58.067 58.399 -0.332 RESID 21 (C): CB 33.096 33.096 28.846 4.250 RESID 21 (C): H 8.092 8.092 8.461 -0.369 RESID 22 (G): N 113.222 113.222 110.303 2.919 RESID 22 (G): C 173.028 173.028 173.408 -0.380 RESID 22 (G): CA 45.741 45.741 45.038 0.703 RESID 22 (G): H 7.931 7.931 8.501 -0.570 RESID 23 (M): N 122.930 122.930 121.296 1.634 RESID 23 (M): HA 4.075 4.075 4.430 -0.355 RESID 23 (M): C 174.950 174.950 175.776 -0.826 RESID 23 (M): CA 57.226 57.226 55.911 1.315 RESID 23 (M): CB 33.750 33.750 32.298 1.452 RESID 23 (M): H 8.276 8.276 8.190 0.086 RESID 24 (V): N 126.800 126.800 126.685 0.115 RESID 24 (V): HA 4.330 4.330 4.387 -0.057 RESID 24 (V): C 176.124 176.124 174.250 1.874 RESID 24 (V): CA 62.581 62.581 62.272 0.309 RESID 24 (V): CB 31.843 31.843 33.605 -1.762 RESID 24 (V): H 8.466 8.466 8.431 0.035 RESID 25 (C): N 125.377 125.377 127.568 -2.191 RESID 25 (C): HA 4.729 4.729 5.136 -0.407 RESID 25 (C): C 173.829 173.829 173.463 0.366 RESID 25 (C): CA 57.510 57.510 58.482 -0.972 RESID 25 (C): CB 31.649 31.649 28.991 2.658 RESID 25 (C): H 8.720 8.720 8.621 0.099 RESID 26 (I): N 119.435 119.435 125.023 -5.588 RESID 26 (I): HA 4.170 4.170 4.312 -0.142 RESID 26 (I): C 175.334 175.334 175.287 0.047 RESID 26 (I): CA 61.946 61.946 61.427 0.519 RESID 26 (I): CB 37.870 37.870 39.512 -1.642 RESID 26 (I): H 8.407 8.407 8.458 -0.051 RESID 27 (G): N 109.455 109.455 114.446 -4.991 RESID 27 (G): CA 44.598 44.598 44.386 0.212 RESID 27 (G): H 7.444 7.444 8.398 -0.954 RESID 28 (P): HA 4.180 4.180 4.410 -0.230 RESID 28 (P): C 178.526 178.526 176.176 2.350 RESID 28 (P): CA 65.014 65.014 62.289 2.725 RESID 28 (P): CB 31.748 31.748 32.693 -0.945 RESID 29 (N): N 118.871 118.871 116.875 1.996 RESID 29 (N): HA 4.574 4.574 4.793 -0.219 RESID 29 (N): C 176.925 176.925 176.173 0.752 RESID 29 (N): CA 56.454 56.454 52.706 3.748 RESID 29 (N): CB 37.481 37.481 37.846 -0.365 RESID 29 (N): H 8.722 8.722 8.490 0.232 RESID 30 (V): N 120.904 120.904 118.043 2.861 RESID 30 (V): HA 3.717 3.717 3.806 -0.089 RESID 30 (V): C 178.526 178.526 177.085 1.441 RESID 30 (V): CA 65.881 65.881 64.841 1.040 RESID 30 (V): CB 31.840 31.840 31.487 0.353 RESID 30 (V): H 7.475 7.475 7.843 -0.368 RESID 31 (L): N 120.665 120.665 120.109 0.556 RESID 31 (L): HA 4.467 4.467 3.909 0.558 RESID 31 (L): C 177.379 177.379 178.244 -0.865 RESID 31 (L): CA 58.102 58.102 57.846 0.256 RESID 31 (L): CB 41.367 41.367 41.864 -0.497 RESID 31 (L): H 7.853 7.853 7.795 0.058 RESID 32 (M): N 117.671 117.671 117.269 0.402 RESID 32 (M): HA 4.099 4.099 4.103 -0.004 RESID 32 (M): C 178.927 178.927 178.540 0.387 RESID 32 (M): CA 59.015 59.015 59.223 -0.208 RESID 32 (M): CB 32.105 32.105 32.413 -0.308 RESID 32 (M): H 7.974 7.974 7.504 0.470 RESID 33 (V): N 119.384 119.384 118.571 0.813 RESID 33 (V): HA 3.542 3.542 3.636 -0.094 RESID 33 (V): C 179.275 179.275 178.157 1.118 RESID 33 (V): CA 66.653 66.653 66.180 0.473 RESID 33 (V): CB 31.815 31.815 30.729 1.086 RESID 33 (V): H 7.747 7.747 7.699 0.048 RESID 34 (H): N 120.938 120.938 119.828 1.110 RESID 34 (H): HA 4.220 4.220 4.271 -0.051 RESID 34 (H): C 178.486 178.486 177.895 0.591 RESID 34 (H): CA 59.798 59.798 59.734 0.063 RESID 34 (H): CB 28.036 28.036 30.093 -2.057 RESID 34 (H): H 8.664 8.664 8.361 0.303 RESID 35 (K): N 119.725 119.725 118.450 1.275 RESID 35 (K): HA 3.716 3.716 4.143 -0.427 RESID 35 (K): C 178.526 178.526 179.359 -0.833 RESID 35 (K): CA 60.666 60.666 59.385 1.281 RESID 35 (K): CB 31.428 31.428 32.488 -1.060 RESID 35 (K): H 9.034 9.034 8.086 0.948 RESID 36 (R): N 118.491 118.491 119.751 -1.260 RESID 36 (R): HA 4.149 4.149 4.182 -0.033 RESID 36 (R): C 177.752 177.752 178.302 -0.550 RESID 36 (R): CA 58.107 58.107 58.465 -0.358 RESID 36 (R): CB 29.714 29.714 30.082 -0.368 RESID 36 (R): H 7.458 7.458 8.054 -0.596 RESID 37 (S): N 113.811 113.811 114.062 -0.251 RESID 37 (S): HA 4.202 4.202 4.210 -0.008 RESID 37 (S): C 174.576 174.576 175.335 -0.759 RESID 37 (S): CA 60.412 60.412 61.536 -1.124 RESID 37 (S): CB 62.129 62.129 62.755 -0.626 RESID 37 (S): H 7.771 7.771 7.913 -0.142 RESID 38 (H): N 118.829 118.829 117.788 1.041 RESID 38 (H): HA 4.994 4.994 4.529 0.465 RESID 38 (H): C 174.977 174.977 175.937 -0.960 RESID 38 (H): CA 54.798 54.798 56.793 -1.995 RESID 38 (H): CB 28.317 28.317 30.540 -2.223 RESID 38 (H): H 7.265 7.265 7.574 -0.309 RESID 39 (T): N 113.289 113.289 111.654 1.635 RESID 39 (T): HA 4.353 4.353 4.362 -0.009 RESID 39 (T): C 174.977 174.977 175.377 -0.400 RESID 39 (T): CA 62.252 62.252 61.432 0.820 RESID 39 (T): CB 69.773 69.773 69.204 0.569 RESID 39 (T): H 7.814 7.814 7.381 0.433 RESID 40 (G): N 110.879 110.879 111.635 -0.756 RESID 40 (G): C 173.802 173.802 174.060 -0.258 RESID 40 (G): CA 45.173 45.173 44.382 0.791 RESID 40 (G): H 8.425 8.425 7.679 0.746 RESID 41 (E): N 120.081 120.081 120.126 -0.045 RESID 41 (E): HA 4.222 4.222 4.339 -0.117 RESID 41 (E): C 176.151 176.151 176.084 0.067 RESID 41 (E): CA 56.710 56.710 56.053 0.657 RESID 41 (E): CB 30.550 30.550 30.393 0.157 RESID 41 (E): H 8.127 8.127 8.463 -0.336 RESID 42 (R): N 121.379 121.379 121.297 0.082 RESID 42 (R): HA 4.530 4.530 4.247 0.283 RESID 42 (R): CA 53.378 53.378 54.967 -1.589 RESID 42 (R): CB 30.025 30.025 29.162 0.863 RESID 42 (R): H 8.370 8.370 8.373 -0.003 RESID 43 (P): HA 4.260 4.260 4.525 -0.265 RESID 43 (P): C 176.151 176.151 176.139 0.012 RESID 43 (P): CA 63.652 63.652 62.663 0.989 RESID 43 (P): CB 32.069 32.069 31.803 0.266 RESID 44 (F): N 116.589 116.589 124.519 -7.930 RESID 44 (F): HA 4.845 4.845 4.209 0.636 RESID 44 (F): C 174.603 174.603 175.244 -0.641 RESID 44 (F): CA 57.080 57.080 59.415 -2.335 RESID 44 (F): CB 39.654 39.654 39.450 0.204 RESID 44 (F): H 7.659 7.659 8.504 -0.845 RESID 45 (H): N 121.791 121.791 119.930 1.861 RESID 45 (H): HA 5.291 5.291 5.312 -0.021 RESID 45 (H): C 172.655 172.655 174.562 -1.907 RESID 45 (H): CA 54.560 54.560 54.257 0.303 RESID 45 (H): CB 31.774 31.774 32.147 -0.373 RESID 45 (H): H 9.070 9.070 8.240 0.830 RESID 46 (C): N 125.392 125.392 121.114 4.278 RESID 46 (C): HA 4.542 4.542 4.503 0.039 RESID 46 (C): C 176.525 176.525 176.037 0.488 RESID 46 (C): CA 59.233 59.233 60.690 -1.456 RESID 46 (C): CB 29.948 29.948 27.375 2.572 RESID 46 (C): H 9.189 9.189 8.639 0.550 RESID 47 (N): N 128.827 128.827 116.678 12.149 RESID 47 (N): HA 4.697 4.697 4.528 0.169 RESID 47 (N): C 175.433 175.433 175.690 -0.257 RESID 47 (N): CA 54.982 54.982 55.908 -0.926 RESID 47 (N): CB 38.237 38.237 36.877 1.360 RESID 47 (N): H 9.302 9.302 9.031 0.271 RESID 48 (Q): N 120.952 120.952 120.710 0.242 RESID 48 (Q): HA 4.307 4.307 4.303 0.004 RESID 48 (Q): C 176.151 176.151 176.328 -0.177 RESID 48 (Q): CA 57.832 57.832 57.206 0.626 RESID 48 (Q): CB 29.163 29.163 29.289 -0.126 RESID 48 (Q): H 9.139 9.139 8.371 0.768 RESID 49 (C): N 116.176 116.176 116.801 -0.625 RESID 49 (C): HA 5.149 5.149 4.991 0.158 RESID 49 (C): C 175.430 175.430 175.486 -0.056 RESID 49 (C): CA 58.349 58.349 55.811 2.538 RESID 49 (C): CB 32.264 32.264 30.301 1.963 RESID 49 (C): H 8.117 8.117 8.116 0.001 RESID 50 (G): N 111.724 111.724 109.220 2.504 RESID 50 (G): C 173.758 173.758 173.440 0.318 RESID 50 (G): CA 45.891 45.891 45.009 0.882 RESID 50 (G): H 8.142 8.142 8.575 -0.432 RESID 51 (A): N 126.041 126.041 129.189 -3.148 RESID 51 (A): HA 4.087 4.087 4.549 -0.462 RESID 51 (A): C 175.350 175.350 175.740 -0.390 RESID 51 (A): CA 53.505 53.505 51.243 2.262 RESID 51 (A): CB 19.611 19.611 20.519 -0.908 RESID 51 (A): H 8.420 8.420 7.495 0.925 RESID 52 (S): N 113.511 113.511 118.686 -5.175 RESID 52 (S): HA 5.255 5.255 4.593 0.662 RESID 52 (S): C 173.002 173.002 173.502 -0.500 RESID 52 (S): CA 56.680 56.680 57.693 -1.013 RESID 52 (S): CB 65.958 65.958 63.228 2.730 RESID 52 (S): H 7.829 7.829 8.131 -0.302 RESID 53 (F): N 117.376 117.376 125.541 -8.165 RESID 53 (F): HA 4.878 4.878 4.800 0.078 RESID 53 (F): C 174.977 174.977 175.900 -0.923 RESID 53 (F): CA 57.556 57.556 57.130 0.426 RESID 53 (F): CB 43.874 43.874 40.657 3.216 RESID 53 (F): H 8.802 8.802 8.706 0.096 RESID 54 (T): N 114.290 114.290 112.337 1.953 RESID 54 (T): HA 4.553 4.553 4.614 -0.061 RESID 54 (T): C 174.229 174.229 173.752 0.477 RESID 54 (T): CA 63.789 63.789 62.006 1.783 RESID 54 (T): CB 69.491 69.491 69.747 -0.256 RESID 54 (T): H 9.129 9.129 8.433 0.696 RESID 55 (Q): N 117.684 117.684 120.855 -3.171 RESID 55 (Q): HA 4.784 4.784 4.551 0.233 RESID 55 (Q): C 176.124 176.124 175.763 0.361 RESID 55 (Q): CA 54.065 54.065 54.847 -0.782 RESID 55 (Q): CB 31.444 31.444 30.379 1.065 RESID 55 (Q): H 7.563 7.563 7.923 -0.360 RESID 56 (K): N 127.497 127.497 124.327 3.170 RESID 56 (K): HA 2.791 2.791 3.101 -0.310 RESID 56 (K): C 178.179 178.179 178.208 -0.029 RESID 56 (K): CA 59.297 59.297 58.380 0.917 RESID 56 (K): CB 31.734 31.734 31.743 -0.009 RESID 56 (K): H 8.680 8.680 8.506 0.174 RESID 57 (G): N 105.111 105.111 106.257 -1.146 RESID 57 (G): C 176.204 176.204 175.982 0.222 RESID 57 (G): CA 47.070 47.070 46.986 0.084 RESID 57 (G): H 8.900 8.900 8.455 0.445 RESID 58 (N): N 117.732 117.732 119.111 -1.379 RESID 58 (N): HA 4.448 4.448 4.429 0.019 RESID 58 (N): C 177.325 177.325 176.752 0.573 RESID 58 (N): CA 54.912 54.912 55.377 -0.465 RESID 58 (N): CB 37.462 37.462 37.685 -0.223 RESID 58 (N): H 6.958 6.958 8.411 -1.453 RESID 59 (L): N 123.027 123.027 121.666 1.361 RESID 59 (L): HA 3.126 3.126 3.758 -0.632 RESID 59 (L): C 177.352 177.352 177.636 -0.284 RESID 59 (L): CA 57.659 57.659 56.844 0.815 RESID 59 (L): CB 39.910 39.910 41.743 -1.833 RESID 59 (L): H 6.885 6.885 7.201 -0.316 RESID 60 (L): N 117.860 117.860 119.064 -1.204 RESID 60 (L): HA 3.896 3.896 3.778 0.118 RESID 60 (L): C 179.669 179.669 179.014 0.655 RESID 60 (L): CA 58.138 58.138 58.082 0.056 RESID 60 (L): CB 40.632 40.632 41.492 -0.860 RESID 60 (L): H 8.078 8.078 8.193 -0.115 RESID 61 (R): N 117.382 117.382 116.750 0.632 RESID 61 (R): HA 3.928 3.928 3.992 -0.064 RESID 61 (R): C 177.752 177.752 178.207 -0.455 RESID 61 (R): CA 59.258 59.258 58.191 1.067 RESID 61 (R): CB 30.346 30.346 29.234 1.112 RESID 61 (R): H 7.414 7.414 7.838 -0.424 RESID 62 (H): N 119.118 119.118 119.757 -0.639 RESID 62 (H): HA 4.111 4.111 4.415 -0.304 RESID 62 (H): C 176.978 176.978 177.896 -0.918 RESID 62 (H): CA 59.566 59.566 59.255 0.311 RESID 62 (H): CB 28.558 28.558 30.205 -1.647 RESID 62 (H): H 7.360 7.360 7.412 -0.052 RESID 63 (I): N 116.662 116.662 116.203 0.459 RESID 63 (I): HA 3.669 3.669 4.135 -0.466 RESID 63 (I): C 178.526 178.526 177.328 1.198 RESID 63 (I): CA 65.875 65.875 64.480 1.395 RESID 63 (I): CB 38.085 38.085 37.487 0.598 RESID 63 (I): H 8.500 8.500 8.249 0.251 RESID 64 (K): N 119.456 119.456 120.773 -1.317 RESID 64 (K): HA 4.068 4.068 4.082 -0.014 RESID 64 (K): C 178.553 178.553 179.299 -0.746 RESID 64 (K): CA 58.667 58.667 59.045 -0.378 RESID 64 (K): CB 32.004 32.004 31.941 0.063 RESID 64 (K): H 7.174 7.174 7.729 -0.555 RESID 65 (L): N 118.539 118.539 116.615 1.924 RESID 65 (L): HA 4.064 4.064 4.041 0.023 RESID 65 (L): C 178.980 178.980 177.338 1.642 RESID 65 (L): CA 56.607 56.607 56.200 0.407 RESID 65 (L): CB 40.977 40.977 41.501 -0.524 RESID 65 (L): H 7.744 7.744 7.367 0.377 RESID 66 (H): N 115.422 115.422 114.611 0.811 RESID 66 (H): HA 4.733 4.733 4.618 0.115 RESID 66 (H): C 175.671 175.671 175.332 0.339 RESID 66 (H): CA 56.128 56.128 56.657 -0.529 RESID 66 (H): CB 28.573 28.573 30.494 -1.921 RESID 66 (H): H 7.357 7.357 7.427 -0.070 RESID 67 (S): N 115.047 115.047 116.232 -1.185 RESID 67 (S): HA 4.459 4.459 4.545 -0.086 RESID 67 (S): C 175.003 175.003 175.289 -0.286 RESID 67 (S): CA 59.246 59.246 58.046 1.200 RESID 67 (S): CB 63.693 63.693 63.414 0.279 RESID 67 (S): H 7.859 7.859 7.456 0.403 RESID 68 (G): N 110.437 110.437 113.372 -2.935 RESID 68 (G): C 173.812 173.812 174.963 -1.151 RESID 68 (G): CA 45.307 45.307 46.219 -0.912 RESID 68 (G): H 8.281 8.281 8.665 -0.384 RESID 69 (E): N 120.321 120.321 121.395 -1.074 RESID 69 (E): HA 4.280 4.280 4.687 -0.407 RESID 69 (E): C 176.124 176.124 175.331 0.793 RESID 69 (E): CA 56.393 56.393 55.703 0.691 RESID 69 (E): CB 30.396 30.396 31.187 -0.791 RESID 69 (E): H 8.069 8.069 8.145 -0.076 RESID 70 (K): N 123.278 123.278 121.775 1.503 RESID 70 (K): HA 4.594 4.594 4.698 -0.104 RESID 70 (K): CA 54.065 54.065 54.252 -0.187 RESID 70 (K): CB 32.557 32.557 32.938 -0.381 RESID 70 (K): H 8.349 8.349 8.337 0.012 RESID 71 (P): HA 4.391 4.391 4.661 -0.270 RESID 71 (P): C 176.178 176.178 175.845 0.333 RESID 71 (P): CA 63.143 63.143 62.934 0.209 RESID 71 (P): CB 31.837 31.837 31.563 0.274 RESID 72 (F): N 120.324 120.324 125.646 -5.322 RESID 72 (F): HA 4.606 4.606 4.448 0.158 RESID 72 (F): C 174.546 174.546 175.501 -0.955 RESID 72 (F): CA 57.543 57.543 57.540 0.003 RESID 72 (F): CB 39.501 39.501 39.618 -0.117 RESID 72 (F): H 8.177 8.177 8.602 -0.425 N HA C CA CB H RESID 13 (N): 5.432 -0.313 1.589 1.518 1.322 -0.468 RESID 14 (G): 3.737 ----- 0.991 -0.115 ----- 0.011 RESID 15 (K): -3.126 -0.193 0.139 0.330 -0.250 -0.119 RESID 16 (L): 0.724 -0.489 -1.560 1.071 -2.043 0.232 RESID 17 (K): 2.473 0.458 0.777 -1.518 2.740 -0.509 RESID 18 (C): 5.979 -0.182 1.903 1.779 3.123 0.912 RESID 19 (D): 4.573 -0.385 0.713 2.072 -2.582 0.612 RESID 20 (V): 5.261 -0.758 1.136 3.994 -0.738 0.875 RESID 21 (C): -8.370 0.450 1.097 -0.332 4.250 -0.369 RESID 22 (G): 2.919 ----- -0.380 0.703 ----- -0.570 RESID 23 (M): 1.634 -0.355 -0.826 1.315 1.452 0.086 RESID 24 (V): 0.115 -0.057 1.874 0.309 -1.762 0.035 RESID 25 (C): -2.191 -0.407 0.366 -0.972 2.658 0.099 RESID 26 (I): -5.588 -0.142 0.047 0.519 -1.642 -0.051 RESID 27 (G): -4.991 ----- ----- 0.212 ----- -0.954 RESID 28 (P): ----- -0.230 2.350 2.725 -0.945 ----- RESID 29 (N): 1.996 -0.219 0.752 3.748 -0.365 0.232 RESID 30 (V): 2.861 -0.089 1.441 1.040 0.353 -0.368 RESID 31 (L): 0.556 0.558 -0.865 0.256 -0.497 0.058 RESID 32 (M): 0.402 -0.004 0.387 -0.208 -0.308 0.470 RESID 33 (V): 0.813 -0.094 1.118 0.473 1.086 0.048 RESID 34 (H): 1.110 -0.051 0.591 0.063 -2.057 0.303 RESID 35 (K): 1.275 -0.427 -0.833 1.281 -1.060 0.948 RESID 36 (R): -1.260 -0.033 -0.550 -0.358 -0.368 -0.596 RESID 37 (S): -0.251 -0.008 -0.759 -1.124 -0.626 -0.142 RESID 38 (H): 1.041 0.465 -0.960 -1.995 -2.223 -0.309 RESID 39 (T): 1.635 -0.009 -0.400 0.820 0.569 0.433 RESID 40 (G): -0.756 ----- -0.258 0.791 ----- 0.746 RESID 41 (E): -0.045 -0.117 0.067 0.657 0.157 -0.336 RESID 42 (R): 0.082 0.283 ----- -1.589 0.863 -0.003 RESID 43 (P): ----- -0.265 0.012 0.989 0.266 ----- RESID 44 (F): -7.930 0.636 -0.641 -2.335 0.204 -0.845 RESID 45 (H): 1.861 -0.021 -1.907 0.303 -0.373 0.830 RESID 46 (C): 4.278 0.039 0.488 -1.456 2.572 0.550 RESID 47 (N): 12.149 0.169 -0.257 -0.926 1.360 0.271 RESID 48 (Q): 0.242 0.004 -0.177 0.626 -0.126 0.768 RESID 49 (C): -0.625 0.158 -0.056 2.538 1.963 0.001 RESID 50 (G): 2.504 ----- 0.318 0.882 ----- -0.432 RESID 51 (A): -3.148 -0.462 -0.390 2.262 -0.908 0.925 RESID 52 (S): -5.175 0.662 -0.500 -1.013 2.730 -0.302 RESID 53 (F): -8.165 0.078 -0.923 0.426 3.216 0.096 RESID 54 (T): 1.953 -0.061 0.477 1.783 -0.256 0.696 RESID 55 (Q): -3.171 0.233 0.361 -0.782 1.065 -0.360 RESID 56 (K): 3.170 -0.310 -0.029 0.917 -0.009 0.174 RESID 57 (G): -1.146 ----- 0.222 0.084 ----- 0.445 RESID 58 (N): -1.379 0.019 0.573 -0.465 -0.223 -1.453 RESID 59 (L): 1.361 -0.632 -0.284 0.815 -1.833 -0.316 RESID 60 (L): -1.204 0.118 0.655 0.056 -0.860 -0.115 RESID 61 (R): 0.632 -0.064 -0.455 1.067 1.112 -0.424 RESID 62 (H): -0.639 -0.304 -0.918 0.311 -1.647 -0.052 RESID 63 (I): 0.459 -0.466 1.198 1.395 0.598 0.251 RESID 64 (K): -1.317 -0.014 -0.746 -0.378 0.063 -0.555 RESID 65 (L): 1.924 0.023 1.642 0.407 -0.524 0.377 RESID 66 (H): 0.811 0.115 0.339 -0.529 -1.921 -0.070 RESID 67 (S): -1.185 -0.086 -0.286 1.200 0.279 0.403 RESID 68 (G): -2.935 ----- -1.151 -0.912 ----- -0.384 RESID 69 (E): -1.074 -0.407 0.793 0.691 -0.791 -0.076 RESID 70 (K): 1.503 -0.104 ----- -0.187 -0.381 0.012 RESID 71 (P): ----- -0.270 0.333 0.209 0.274 ----- RESID 72 (F): -5.322 0.158 -0.955 0.003 -0.117 -0.425 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 57 Average Difference: -0.114 +/- 3.609 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 61 Average Difference: 0.049 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 58 Average Difference: -0.126 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 61 Average Difference: -0.428 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 54 Average Difference: -0.120 +/- 1.525 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 57 Average Difference: -0.023 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.696 -0.436 RESID 12 (P): C 175.377 175.377 176.305 -0.928 RESID 12 (P): CA 63.385 63.385 62.677 0.708 RESID 12 (P): CB 32.069 32.069 32.798 -0.729 RESID 13 (N): N 123.885 123.885 122.893 0.992 RESID 13 (N): HA 4.464 4.464 4.734 -0.270 RESID 13 (N): C 176.178 176.178 176.111 0.067 RESID 13 (N): CA 54.834 54.834 52.915 1.919 RESID 13 (N): CB 41.005 41.005 38.235 2.770 RESID 13 (N): H 8.001 8.001 8.748 -0.747 RESID 14 (G): N 113.831 113.831 110.744 3.087 RESID 14 (G): C 174.152 174.152 173.828 0.324 RESID 14 (G): CA 45.365 45.365 44.853 0.512 RESID 14 (G): H 8.367 8.367 8.139 0.228 RESID 15 (K): N 119.903 119.903 126.027 -6.124 RESID 15 (K): HA 4.297 4.297 4.404 -0.107 RESID 15 (K): C 176.217 176.217 175.633 0.584 RESID 15 (K): CA 56.921 56.921 55.590 1.331 RESID 15 (K): CB 32.804 32.804 32.267 0.537 RESID 15 (K): H 8.200 8.200 7.941 0.259 RESID 16 (L): N 122.670 122.670 126.189 -3.519 RESID 16 (L): HA 4.454 4.454 4.660 -0.206 RESID 16 (L): C 173.805 173.805 175.747 -1.942 RESID 16 (L): CA 55.080 55.080 54.721 0.359 RESID 16 (L): CB 41.852 41.852 43.945 -2.093 RESID 16 (L): H 8.394 8.394 8.402 -0.008 RESID 17 (K): N 120.445 120.445 124.467 -4.022 RESID 17 (K): HA 4.877 4.877 4.612 0.265 RESID 17 (K): C 175.777 175.777 175.852 -0.075 RESID 17 (K): CA 54.489 54.489 55.579 -1.090 RESID 17 (K): CB 35.154 35.154 33.579 1.575 RESID 17 (K): H 8.026 8.026 8.315 -0.289 RESID 18 (C): N 127.176 127.176 122.771 4.405 RESID 18 (C): HA 4.227 4.227 4.620 -0.393 RESID 18 (C): C 176.551 176.551 174.222 2.329 RESID 18 (C): CA 60.677 60.677 59.135 1.542 RESID 18 (C): CB 29.821 29.821 27.899 1.922 RESID 18 (C): H 9.071 9.071 8.570 0.501 RESID 19 (D): N 130.419 130.419 125.170 5.249 RESID 19 (D): HA 4.364 4.364 4.704 -0.340 RESID 19 (D): C 175.433 175.433 175.026 0.407 RESID 19 (D): CA 55.671 55.671 54.311 1.360 RESID 19 (D): CB 39.613 39.613 41.763 -2.150 RESID 19 (D): H 9.137 9.137 8.360 0.777 RESID 20 (V): N 123.067 123.067 120.591 2.476 RESID 20 (V): HA 3.822 3.822 4.477 -0.655 RESID 20 (V): C 177.009 177.009 174.867 2.142 RESID 20 (V): CA 65.362 65.362 60.951 4.411 RESID 20 (V): CB 32.970 32.970 33.828 -0.858 RESID 20 (V): H 9.022 9.022 8.375 0.647 RESID 21 (C): N 115.484 115.484 120.322 -4.838 RESID 21 (C): HA 5.115 5.115 4.693 0.422 RESID 21 (C): C 176.178 176.178 175.948 0.230 RESID 21 (C): CA 58.067 58.067 58.242 -0.175 RESID 21 (C): CB 33.096 33.096 29.802 3.294 RESID 21 (C): H 8.092 8.092 8.447 -0.355 RESID 22 (G): N 113.222 113.222 110.965 2.257 RESID 22 (G): C 173.028 173.028 174.229 -1.201 RESID 22 (G): CA 45.741 45.741 44.942 0.799 RESID 22 (G): H 7.931 7.931 8.459 -0.528 RESID 23 (M): N 122.930 122.930 121.162 1.768 RESID 23 (M): HA 4.075 4.075 4.622 -0.547 RESID 23 (M): C 174.950 174.950 176.365 -1.415 RESID 23 (M): CA 57.226 57.226 54.951 2.275 RESID 23 (M): CB 33.750 33.750 33.803 -0.053 RESID 23 (M): H 8.276 8.276 7.819 0.457 RESID 24 (V): N 126.800 126.800 120.182 6.618 RESID 24 (V): HA 4.330 4.330 3.791 0.539 RESID 24 (V): C 176.124 176.124 174.908 1.216 RESID 24 (V): CA 62.581 62.581 62.113 0.468 RESID 24 (V): CB 31.843 31.843 31.585 0.258 RESID 24 (V): H 8.466 8.466 8.491 -0.025 RESID 25 (C): N 125.377 125.377 124.308 1.069 RESID 25 (C): HA 4.729 4.729 4.472 0.257 RESID 25 (C): C 173.829 173.829 175.362 -1.533 RESID 25 (C): CA 57.510 57.510 58.732 -1.222 RESID 25 (C): CB 31.649 31.649 27.645 4.004 RESID 25 (C): H 8.720 8.720 8.235 0.485 RESID 26 (I): N 119.435 119.435 122.497 -3.062 RESID 26 (I): HA 4.170 4.170 4.250 -0.080 RESID 26 (I): C 175.334 175.334 176.484 -1.150 RESID 26 (I): CA 61.946 61.946 61.678 0.268 RESID 26 (I): CB 37.870 37.870 37.732 0.138 RESID 26 (I): H 8.407 8.407 8.114 0.293 RESID 27 (G): N 109.455 109.455 114.140 -4.685 RESID 27 (G): CA 44.598 44.598 43.938 0.660 RESID 27 (G): H 7.444 7.444 8.451 -1.007 RESID 28 (P): HA 4.180 4.180 4.512 -0.332 RESID 28 (P): C 178.526 178.526 176.391 2.135 RESID 28 (P): CA 65.014 65.014 61.864 3.151 RESID 28 (P): CB 31.748 31.748 32.634 -0.886 RESID 29 (N): N 118.871 118.871 120.049 -1.178 RESID 29 (N): HA 4.574 4.574 4.506 0.068 RESID 29 (N): C 176.925 176.925 176.745 0.180 RESID 29 (N): CA 56.454 56.454 54.158 2.296 RESID 29 (N): CB 37.481 37.481 37.990 -0.509 RESID 29 (N): H 8.722 8.722 8.708 0.014 RESID 30 (V): N 120.904 120.904 120.691 0.213 RESID 30 (V): HA 3.717 3.717 3.753 -0.036 RESID 30 (V): C 178.526 178.526 176.918 1.608 RESID 30 (V): CA 65.881 65.881 65.214 0.667 RESID 30 (V): CB 31.840 31.840 31.404 0.436 RESID 30 (V): H 7.475 7.475 8.222 -0.747 RESID 31 (L): N 120.665 120.665 118.154 2.511 RESID 31 (L): HA 4.467 4.467 3.937 0.530 RESID 31 (L): C 177.379 177.379 179.236 -1.857 RESID 31 (L): CA 58.102 58.102 57.636 0.466 RESID 31 (L): CB 41.367 41.367 41.158 0.209 RESID 31 (L): H 7.853 7.853 7.218 0.635 RESID 32 (M): N 117.671 117.671 118.574 -0.903 RESID 32 (M): HA 4.099 4.099 4.314 -0.215 RESID 32 (M): C 178.927 178.927 178.122 0.805 RESID 32 (M): CA 59.015 59.015 57.771 1.244 RESID 32 (M): CB 32.105 32.105 31.986 0.118 RESID 32 (M): H 7.974 7.974 7.344 0.630 RESID 33 (V): N 119.384 119.384 120.231 -0.847 RESID 33 (V): HA 3.542 3.542 3.646 -0.104 RESID 33 (V): C 179.275 179.275 177.593 1.682 RESID 33 (V): CA 66.653 66.653 66.048 0.605 RESID 33 (V): CB 31.815 31.815 31.395 0.420 RESID 33 (V): H 7.747 7.747 8.183 -0.436 RESID 34 (H): N 120.938 120.938 118.143 2.795 RESID 34 (H): HA 4.220 4.220 4.306 -0.086 RESID 34 (H): C 178.486 178.486 177.134 1.352 RESID 34 (H): CA 59.798 59.798 59.103 0.695 RESID 34 (H): CB 28.036 28.036 30.047 -2.011 RESID 34 (H): H 8.664 8.664 7.875 0.789 RESID 35 (K): N 119.725 119.725 118.862 0.863 RESID 35 (K): HA 3.716 3.716 3.850 -0.134 RESID 35 (K): C 178.526 178.526 178.860 -0.334 RESID 35 (K): CA 60.666 60.666 58.226 2.440 RESID 35 (K): CB 31.428 31.428 32.343 -0.915 RESID 35 (K): H 9.034 9.034 7.889 1.145 RESID 36 (R): N 118.491 118.491 119.265 -0.774 RESID 36 (R): HA 4.149 4.149 4.135 0.014 RESID 36 (R): C 177.752 177.752 177.640 0.112 RESID 36 (R): CA 58.107 58.107 57.956 0.151 RESID 36 (R): CB 29.714 29.714 29.701 0.013 RESID 36 (R): H 7.458 7.458 8.288 -0.830 RESID 37 (S): N 113.811 113.811 112.148 1.663 RESID 37 (S): HA 4.202 4.202 4.311 -0.109 RESID 37 (S): C 174.576 174.576 174.072 0.504 RESID 37 (S): CA 60.412 60.412 60.458 -0.046 RESID 37 (S): CB 62.129 62.129 63.617 -1.488 RESID 37 (S): H 7.771 7.771 8.107 -0.336 RESID 38 (H): N 118.829 118.829 116.947 1.882 RESID 38 (H): HA 4.994 4.994 4.788 0.206 RESID 38 (H): C 174.977 174.977 173.927 1.050 RESID 38 (H): CA 54.798 54.798 54.614 0.184 RESID 38 (H): CB 28.317 28.317 31.679 -3.362 RESID 38 (H): H 7.265 7.265 7.397 -0.132 RESID 39 (T): N 113.289 113.289 118.344 -5.055 RESID 39 (T): HA 4.353 4.353 4.450 -0.097 RESID 39 (T): C 174.977 174.977 174.787 0.190 RESID 39 (T): CA 62.252 62.252 61.863 0.389 RESID 39 (T): CB 69.773 69.773 68.410 1.363 RESID 39 (T): H 7.814 7.814 8.467 -0.653 RESID 40 (G): N 110.879 110.879 115.032 -4.153 RESID 40 (G): C 173.802 173.802 174.436 -0.634 RESID 40 (G): CA 45.173 45.173 45.091 0.082 RESID 40 (G): H 8.425 8.425 8.527 -0.102 RESID 41 (E): N 120.081 120.081 122.935 -2.854 RESID 41 (E): HA 4.222 4.222 4.458 -0.236 RESID 41 (E): C 176.151 176.151 176.507 -0.356 RESID 41 (E): CA 56.710 56.710 55.433 1.277 RESID 41 (E): CB 30.550 30.550 30.446 0.104 RESID 41 (E): H 8.127 8.127 8.281 -0.154 RESID 42 (R): N 121.379 121.379 120.740 0.639 RESID 42 (R): HA 4.530 4.530 4.627 -0.097 RESID 42 (R): CA 53.378 53.378 53.605 -0.227 RESID 42 (R): CB 30.025 30.025 29.824 0.201 RESID 42 (R): H 8.370 8.370 8.211 0.159 RESID 43 (P): HA 4.260 4.260 4.266 -0.006 RESID 43 (P): C 176.151 176.151 175.566 0.585 RESID 43 (P): CA 63.652 63.652 62.804 0.848 RESID 43 (P): CB 32.069 32.069 31.956 0.113 RESID 44 (F): N 116.589 116.589 122.751 -6.162 RESID 44 (F): HA 4.845 4.845 4.367 0.478 RESID 44 (F): C 174.603 174.603 175.631 -1.028 RESID 44 (F): CA 57.080 57.080 58.729 -1.649 RESID 44 (F): CB 39.654 39.654 40.167 -0.513 RESID 44 (F): H 7.659 7.659 8.257 -0.598 RESID 45 (H): N 121.791 121.791 117.933 3.858 RESID 45 (H): HA 5.291 5.291 5.487 -0.196 RESID 45 (H): C 172.655 172.655 174.478 -1.823 RESID 45 (H): CA 54.560 54.560 55.367 -0.807 RESID 45 (H): CB 31.774 31.774 33.806 -2.033 RESID 45 (H): H 9.070 9.070 8.505 0.565 RESID 46 (C): N 125.392 125.392 121.957 3.435 RESID 46 (C): HA 4.542 4.542 4.898 -0.356 RESID 46 (C): C 176.525 176.525 175.100 1.425 RESID 46 (C): CA 59.233 59.233 57.706 1.526 RESID 46 (C): CB 29.948 29.948 29.281 0.667 RESID 46 (C): H 9.189 9.189 8.706 0.483 RESID 47 (N): N 128.827 128.827 124.587 4.240 RESID 47 (N): HA 4.697 4.697 4.536 0.161 RESID 47 (N): C 175.433 175.433 175.522 -0.089 RESID 47 (N): CA 54.982 54.982 55.574 -0.592 RESID 47 (N): CB 38.237 38.237 38.567 -0.330 RESID 47 (N): H 9.302 9.302 8.984 0.318 RESID 48 (Q): N 120.952 120.952 119.277 1.675 RESID 48 (Q): HA 4.307 4.307 4.480 -0.173 RESID 48 (Q): C 176.151 176.151 175.681 0.470 RESID 48 (Q): CA 57.832 57.832 55.566 2.266 RESID 48 (Q): CB 29.163 29.163 27.109 2.054 RESID 48 (Q): H 9.139 9.139 8.592 0.547 RESID 49 (C): N 116.176 116.176 114.449 1.727 RESID 49 (C): HA 5.149 5.149 4.732 0.417 RESID 49 (C): C 175.430 175.430 174.926 0.504 RESID 49 (C): CA 58.349 58.349 59.371 -1.022 RESID 49 (C): CB 32.264 32.264 29.532 2.732 RESID 49 (C): H 8.117 8.117 8.171 -0.054 RESID 50 (G): N 111.724 111.724 112.508 -0.784 RESID 50 (G): C 173.758 173.758 173.090 0.668 RESID 50 (G): CA 45.891 45.891 45.416 0.475 RESID 50 (G): H 8.142 8.142 8.247 -0.105 RESID 51 (A): N 126.041 126.041 125.929 0.112 RESID 51 (A): HA 4.087 4.087 4.552 -0.465 RESID 51 (A): C 175.350 175.350 175.145 0.205 RESID 51 (A): CA 53.505 53.505 51.230 2.275 RESID 51 (A): CB 19.611 19.611 21.709 -2.098 RESID 51 (A): H 8.420 8.420 7.548 0.872 RESID 52 (S): N 113.511 113.511 115.995 -2.484 RESID 52 (S): HA 5.255 5.255 4.978 0.277 RESID 52 (S): C 173.002 173.002 173.362 -0.360 RESID 52 (S): CA 56.680 56.680 56.247 0.433 RESID 52 (S): CB 65.958 65.958 64.441 1.517 RESID 52 (S): H 7.829 7.829 8.097 -0.268 RESID 53 (F): N 117.376 117.376 123.830 -6.454 RESID 53 (F): HA 4.878 4.878 4.760 0.118 RESID 53 (F): C 174.977 174.977 175.666 -0.689 RESID 53 (F): CA 57.556 57.556 57.471 0.085 RESID 53 (F): CB 43.874 43.874 41.275 2.599 RESID 53 (F): H 8.802 8.802 8.679 0.123 RESID 54 (T): N 114.290 114.290 118.340 -4.050 RESID 54 (T): HA 4.553 4.553 4.216 0.337 RESID 54 (T): C 174.229 174.229 175.100 -0.871 RESID 54 (T): CA 63.789 63.789 64.338 -0.549 RESID 54 (T): CB 69.491 69.491 69.438 0.053 RESID 54 (T): H 9.129 9.129 8.844 0.285 RESID 55 (Q): N 117.684 117.684 119.460 -1.776 RESID 55 (Q): HA 4.784 4.784 4.877 -0.093 RESID 55 (Q): C 176.124 176.124 176.593 -0.469 RESID 55 (Q): CA 54.065 54.065 53.670 0.395 RESID 55 (Q): CB 31.444 31.444 31.340 0.104 RESID 55 (Q): H 7.563 7.563 8.021 -0.458 RESID 56 (K): N 127.497 127.497 122.924 4.573 RESID 56 (K): HA 2.791 2.791 3.556 -0.765 RESID 56 (K): C 178.179 178.179 177.676 0.503 RESID 56 (K): CA 59.297 59.297 58.616 0.681 RESID 56 (K): CB 31.734 31.734 31.347 0.387 RESID 56 (K): H 8.680 8.680 8.787 -0.107 RESID 57 (G): N 105.111 105.111 108.044 -2.933 RESID 57 (G): C 176.204 176.204 175.663 0.541 RESID 57 (G): CA 47.070 47.070 46.832 0.238 RESID 57 (G): H 8.900 8.900 8.785 0.115 RESID 58 (N): N 117.732 117.732 120.443 -2.711 RESID 58 (N): HA 4.448 4.448 4.506 -0.058 RESID 58 (N): C 177.325 177.325 176.952 0.373 RESID 58 (N): CA 54.912 54.912 55.117 -0.206 RESID 58 (N): CB 37.462 37.462 38.479 -1.017 RESID 58 (N): H 6.958 6.958 7.468 -0.510 RESID 59 (L): N 123.027 123.027 122.059 0.968 RESID 59 (L): HA 3.126 3.126 2.912 0.214 RESID 59 (L): C 177.352 177.352 177.473 -0.121 RESID 59 (L): CA 57.659 57.659 57.661 -0.002 RESID 59 (L): CB 39.910 39.910 41.612 -1.702 RESID 59 (L): H 6.885 6.885 7.202 -0.317 RESID 60 (L): N 117.860 117.860 116.959 0.901 RESID 60 (L): HA 3.896 3.896 3.835 0.061 RESID 60 (L): C 179.669 179.669 178.971 0.698 RESID 60 (L): CA 58.138 58.138 57.671 0.467 RESID 60 (L): CB 40.632 40.632 41.252 -0.620 RESID 60 (L): H 8.078 8.078 8.060 0.018 RESID 61 (R): N 117.382 117.382 118.657 -1.275 RESID 61 (R): HA 3.928 3.928 3.888 0.040 RESID 61 (R): C 177.752 177.752 178.426 -0.674 RESID 61 (R): CA 59.258 59.258 59.259 -0.001 RESID 61 (R): CB 30.346 30.346 30.020 0.326 RESID 61 (R): H 7.414 7.414 7.489 -0.075 RESID 62 (H): N 119.118 119.118 118.933 0.185 RESID 62 (H): HA 4.111 4.111 4.391 -0.280 RESID 62 (H): C 176.978 176.978 177.906 -0.928 RESID 62 (H): CA 59.566 59.566 59.646 -0.080 RESID 62 (H): CB 28.558 28.558 30.395 -1.837 RESID 62 (H): H 7.360 7.360 7.532 -0.172 RESID 63 (I): N 116.662 116.662 114.982 1.680 RESID 63 (I): HA 3.669 3.669 4.157 -0.488 RESID 63 (I): C 178.526 178.526 176.834 1.692 RESID 63 (I): CA 65.875 65.875 63.882 1.993 RESID 63 (I): CB 38.085 38.085 38.060 0.025 RESID 63 (I): H 8.500 8.500 8.139 0.361 RESID 64 (K): N 119.456 119.456 120.143 -0.687 RESID 64 (K): HA 4.068 4.068 4.113 -0.045 RESID 64 (K): C 178.553 178.553 179.242 -0.689 RESID 64 (K): CA 58.667 58.667 59.045 -0.378 RESID 64 (K): CB 32.004 32.004 32.535 -0.531 RESID 64 (K): H 7.174 7.174 7.492 -0.318 RESID 65 (L): N 118.539 118.539 117.960 0.579 RESID 65 (L): HA 4.064 4.064 4.064 -0.000 RESID 65 (L): C 178.980 178.980 178.304 0.676 RESID 65 (L): CA 56.607 56.607 56.727 -0.120 RESID 65 (L): CB 40.977 40.977 41.486 -0.509 RESID 65 (L): H 7.744 7.744 7.329 0.415 RESID 66 (H): N 115.422 115.422 115.117 0.305 RESID 66 (H): HA 4.733 4.733 4.495 0.238 RESID 66 (H): C 175.671 175.671 174.968 0.703 RESID 66 (H): CA 56.128 56.128 57.437 -1.309 RESID 66 (H): CB 28.573 28.573 30.959 -2.386 RESID 66 (H): H 7.357 7.357 8.056 -0.699 RESID 67 (S): N 115.047 115.047 112.548 2.499 RESID 67 (S): HA 4.459 4.459 4.763 -0.304 RESID 67 (S): C 175.003 175.003 175.008 -0.005 RESID 67 (S): CA 59.246 59.246 56.629 2.617 RESID 67 (S): CB 63.693 63.693 64.483 -0.790 RESID 67 (S): H 7.859 7.859 7.580 0.279 RESID 68 (G): N 110.437 110.437 107.973 2.464 RESID 68 (G): C 173.812 173.812 174.798 -0.986 RESID 68 (G): CA 45.307 45.307 45.918 -0.611 RESID 68 (G): H 8.281 8.281 8.450 -0.169 RESID 69 (E): N 120.321 120.321 120.139 0.182 RESID 69 (E): HA 4.280 4.280 4.623 -0.343 RESID 69 (E): C 176.124 176.124 174.961 1.163 RESID 69 (E): CA 56.393 56.393 55.261 1.132 RESID 69 (E): CB 30.396 30.396 32.393 -1.997 RESID 69 (E): H 8.069 8.069 8.056 0.013 RESID 70 (K): N 123.278 123.278 124.632 -1.354 RESID 70 (K): HA 4.594 4.594 4.622 -0.028 RESID 70 (K): CA 54.065 54.065 54.993 -0.928 RESID 70 (K): CB 32.557 32.557 31.991 0.566 RESID 70 (K): H 8.349 8.349 8.389 -0.040 RESID 71 (P): HA 4.391 4.391 4.583 -0.192 RESID 71 (P): C 176.178 176.178 175.859 0.319 RESID 71 (P): CA 63.143 63.143 62.860 0.283 RESID 71 (P): CB 31.837 31.837 30.575 1.262 RESID 72 (F): N 120.324 120.324 124.498 -4.174 RESID 72 (F): HA 4.606 4.606 4.358 0.248 RESID 72 (F): C 174.546 174.546 175.331 -0.785 RESID 72 (F): CA 57.543 57.543 59.173 -1.630 RESID 72 (F): CB 39.501 39.501 40.038 -0.537 RESID 72 (F): H 8.177 8.177 8.371 -0.194 N HA C CA CB H RESID 13 (N): 0.992 -0.270 0.067 1.919 2.770 -0.747 RESID 14 (G): 3.087 ----- 0.324 0.512 ----- 0.228 RESID 15 (K): -6.124 -0.107 0.584 1.331 0.537 0.259 RESID 16 (L): -3.519 -0.206 -1.942 0.359 -2.093 -0.008 RESID 17 (K): -4.022 0.265 -0.075 -1.090 1.575 -0.289 RESID 18 (C): 4.405 -0.393 2.329 1.542 1.922 0.501 RESID 19 (D): 5.249 -0.340 0.407 1.360 -2.150 0.777 RESID 20 (V): 2.476 -0.655 2.142 4.411 -0.858 0.647 RESID 21 (C): -4.838 0.422 0.230 -0.175 3.294 -0.355 RESID 22 (G): 2.257 ----- -1.201 0.799 ----- -0.528 RESID 23 (M): 1.768 -0.547 -1.415 2.275 -0.053 0.457 RESID 24 (V): 6.618 0.539 1.216 0.468 0.258 -0.025 RESID 25 (C): 1.069 0.257 -1.533 -1.222 4.004 0.485 RESID 26 (I): -3.062 -0.080 -1.150 0.268 0.138 0.293 RESID 27 (G): -4.685 ----- ----- 0.660 ----- -1.007 RESID 28 (P): ----- -0.332 2.135 3.151 -0.886 ----- RESID 29 (N): -1.178 0.068 0.180 2.296 -0.509 0.014 RESID 30 (V): 0.213 -0.036 1.608 0.667 0.436 -0.747 RESID 31 (L): 2.511 0.530 -1.857 0.466 0.209 0.635 RESID 32 (M): -0.903 -0.215 0.805 1.244 0.118 0.630 RESID 33 (V): -0.847 -0.104 1.682 0.605 0.420 -0.436 RESID 34 (H): 2.795 -0.086 1.352 0.695 -2.011 0.789 RESID 35 (K): 0.863 -0.134 -0.334 2.440 -0.915 1.145 RESID 36 (R): -0.774 0.014 0.112 0.151 0.013 -0.830 RESID 37 (S): 1.663 -0.109 0.504 -0.046 -1.488 -0.336 RESID 38 (H): 1.882 0.206 1.050 0.184 -3.362 -0.132 RESID 39 (T): -5.055 -0.097 0.190 0.389 1.363 -0.653 RESID 40 (G): -4.153 ----- -0.634 0.082 ----- -0.102 RESID 41 (E): -2.854 -0.236 -0.356 1.277 0.104 -0.154 RESID 42 (R): 0.639 -0.097 ----- -0.227 0.201 0.159 RESID 43 (P): ----- -0.006 0.585 0.848 0.113 ----- RESID 44 (F): -6.162 0.478 -1.028 -1.649 -0.513 -0.598 RESID 45 (H): 3.858 -0.196 -1.823 -0.807 -2.033 0.565 RESID 46 (C): 3.435 -0.356 1.425 1.526 0.667 0.483 RESID 47 (N): 4.240 0.161 -0.089 -0.592 -0.330 0.318 RESID 48 (Q): 1.675 -0.173 0.470 2.266 2.054 0.547 RESID 49 (C): 1.727 0.417 0.504 -1.022 2.732 -0.054 RESID 50 (G): -0.784 ----- 0.668 0.475 ----- -0.105 RESID 51 (A): 0.112 -0.465 0.205 2.275 -2.098 0.872 RESID 52 (S): -2.484 0.277 -0.360 0.433 1.517 -0.268 RESID 53 (F): -6.454 0.118 -0.689 0.085 2.599 0.123 RESID 54 (T): -4.050 0.337 -0.871 -0.549 0.053 0.285 RESID 55 (Q): -1.776 -0.093 -0.469 0.395 0.104 -0.458 RESID 56 (K): 4.573 -0.765 0.503 0.681 0.387 -0.107 RESID 57 (G): -2.933 ----- 0.541 0.238 ----- 0.115 RESID 58 (N): -2.711 -0.058 0.373 -0.206 -1.017 -0.510 RESID 59 (L): 0.968 0.214 -0.121 -0.002 -1.702 -0.317 RESID 60 (L): 0.901 0.061 0.698 0.467 -0.620 0.018 RESID 61 (R): -1.275 0.040 -0.674 -0.001 0.326 -0.075 RESID 62 (H): 0.185 -0.280 -0.928 -0.080 -1.837 -0.172 RESID 63 (I): 1.680 -0.488 1.692 1.993 0.025 0.361 RESID 64 (K): -0.687 -0.045 -0.689 -0.378 -0.531 -0.318 RESID 65 (L): 0.579 -0.000 0.676 -0.120 -0.509 0.415 RESID 66 (H): 0.305 0.238 0.703 -1.309 -2.386 -0.699 RESID 67 (S): 2.499 -0.304 -0.005 2.617 -0.790 0.279 RESID 68 (G): 2.464 ----- -0.986 -0.611 ----- -0.169 RESID 69 (E): 0.182 -0.343 1.163 1.132 -1.997 0.013 RESID 70 (K): -1.354 -0.028 ----- -0.928 0.566 -0.040 RESID 71 (P): ----- -0.192 0.319 0.283 1.262 ----- RESID 72 (F): -4.174 0.248 -0.785 -1.630 -0.537 -0.194 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 57 Average Difference: 0.158 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 61 Average Difference: 0.035 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 58 Average Difference: -0.112 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 61 Average Difference: -0.546 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 54 Average Difference: 0.040 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 57 Average Difference: -0.017 +/- 0.476 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.694 -0.434 RESID 12 (P): C 175.377 175.377 175.434 -0.057 RESID 12 (P): CA 63.385 63.385 62.590 0.795 RESID 12 (P): CB 32.069 32.069 32.286 -0.217 RESID 13 (N): N 123.885 123.885 115.549 8.336 RESID 13 (N): HA 4.464 4.464 5.321 -0.857 RESID 13 (N): C 176.178 176.178 174.181 1.997 RESID 13 (N): CA 54.834 54.834 52.103 2.731 RESID 13 (N): CB 41.005 41.005 40.486 0.519 RESID 13 (N): H 8.001 8.001 8.751 -0.750 RESID 14 (G): N 113.831 113.831 107.970 5.861 RESID 14 (G): C 174.152 174.152 173.162 0.990 RESID 14 (G): CA 45.365 45.365 45.370 -0.005 RESID 14 (G): H 8.367 8.367 8.432 -0.065 RESID 15 (K): N 119.903 119.903 123.724 -3.821 RESID 15 (K): HA 4.297 4.297 4.520 -0.223 RESID 15 (K): C 176.217 176.217 175.887 0.330 RESID 15 (K): CA 56.921 56.921 56.278 0.643 RESID 15 (K): CB 32.804 32.804 32.200 0.604 RESID 15 (K): H 8.200 8.200 8.332 -0.132 RESID 16 (L): N 122.670 122.670 127.050 -4.380 RESID 16 (L): HA 4.454 4.454 4.835 -0.381 RESID 16 (L): C 173.805 173.805 177.083 -3.278 RESID 16 (L): CA 55.080 55.080 54.172 0.908 RESID 16 (L): CB 41.852 41.852 44.137 -2.285 RESID 16 (L): H 8.394 8.394 8.537 -0.143 RESID 17 (K): N 120.445 120.445 121.016 -0.571 RESID 17 (K): HA 4.877 4.877 4.938 -0.061 RESID 17 (K): C 175.777 175.777 174.799 0.978 RESID 17 (K): CA 54.489 54.489 55.454 -0.965 RESID 17 (K): CB 35.154 35.154 34.694 0.460 RESID 17 (K): H 8.026 8.026 8.579 -0.553 RESID 18 (C): N 127.176 127.176 120.036 7.140 RESID 18 (C): HA 4.227 4.227 4.726 -0.499 RESID 18 (C): C 176.551 176.551 173.221 3.330 RESID 18 (C): CA 60.677 60.677 57.958 2.719 RESID 18 (C): CB 29.821 29.821 28.665 1.156 RESID 18 (C): H 9.071 9.071 8.484 0.587 RESID 19 (D): N 130.419 130.419 124.462 5.957 RESID 19 (D): HA 4.364 4.364 4.820 -0.456 RESID 19 (D): C 175.433 175.433 174.836 0.597 RESID 19 (D): CA 55.671 55.671 53.672 1.998 RESID 19 (D): CB 39.613 39.613 42.041 -2.428 RESID 19 (D): H 9.137 9.137 8.345 0.792 RESID 20 (V): N 123.067 123.067 121.514 1.553 RESID 20 (V): HA 3.822 3.822 4.346 -0.524 RESID 20 (V): C 177.009 177.009 175.064 1.945 RESID 20 (V): CA 65.362 65.362 61.901 3.461 RESID 20 (V): CB 32.970 32.970 32.582 0.388 RESID 20 (V): H 9.022 9.022 8.198 0.824 RESID 21 (C): N 115.484 115.484 126.099 -10.615 RESID 21 (C): HA 5.115 5.115 4.486 0.629 RESID 21 (C): C 176.178 176.178 176.235 -0.057 RESID 21 (C): CA 58.067 58.067 59.073 -1.006 RESID 21 (C): CB 33.096 33.096 28.953 4.143 RESID 21 (C): H 8.092 8.092 8.536 -0.444 RESID 22 (G): N 113.222 113.222 114.974 -1.752 RESID 22 (G): C 173.028 173.028 173.781 -0.753 RESID 22 (G): CA 45.741 45.741 44.504 1.237 RESID 22 (G): H 7.931 7.931 8.755 -0.824 RESID 23 (M): N 122.930 122.930 122.526 0.404 RESID 23 (M): HA 4.075 4.075 4.352 -0.277 RESID 23 (M): C 174.950 174.950 176.629 -1.679 RESID 23 (M): CA 57.226 57.226 55.359 1.867 RESID 23 (M): CB 33.750 33.750 32.530 1.220 RESID 23 (M): H 8.276 8.276 7.927 0.349 RESID 24 (V): N 126.800 126.800 127.376 -0.576 RESID 24 (V): HA 4.330 4.330 3.957 0.373 RESID 24 (V): C 176.124 176.124 175.812 0.312 RESID 24 (V): CA 62.581 62.581 62.135 0.446 RESID 24 (V): CB 31.843 31.843 30.439 1.404 RESID 24 (V): H 8.466 8.466 8.778 -0.312 RESID 25 (C): N 125.377 125.377 127.437 -2.060 RESID 25 (C): HA 4.729 4.729 4.529 0.200 RESID 25 (C): C 173.829 173.829 174.153 -0.324 RESID 25 (C): CA 57.510 57.510 59.398 -1.888 RESID 25 (C): CB 31.649 31.649 25.677 5.972 RESID 25 (C): H 8.720 8.720 8.268 0.452 RESID 26 (I): N 119.435 119.435 126.344 -6.909 RESID 26 (I): HA 4.170 4.170 4.410 -0.240 RESID 26 (I): C 175.334 175.334 174.482 0.852 RESID 26 (I): CA 61.946 61.946 62.156 -0.210 RESID 26 (I): CB 37.870 37.870 39.847 -1.977 RESID 26 (I): H 8.407 8.407 7.787 0.620 RESID 27 (G): N 109.455 109.455 117.404 -7.949 RESID 27 (G): CA 44.598 44.598 42.891 1.707 RESID 27 (G): H 7.444 7.444 8.525 -1.081 RESID 28 (P): HA 4.180 4.180 4.214 -0.034 RESID 28 (P): C 178.526 178.526 178.292 0.234 RESID 28 (P): CA 65.014 65.014 64.557 0.457 RESID 28 (P): CB 31.748 31.748 32.244 -0.496 RESID 29 (N): N 118.871 118.871 116.283 2.588 RESID 29 (N): HA 4.574 4.574 4.621 -0.047 RESID 29 (N): C 176.925 176.925 177.183 -0.258 RESID 29 (N): CA 56.454 56.454 54.619 1.835 RESID 29 (N): CB 37.481 37.481 37.956 -0.475 RESID 29 (N): H 8.722 8.722 8.331 0.391 RESID 30 (V): N 120.904 120.904 120.913 -0.009 RESID 30 (V): HA 3.717 3.717 3.843 -0.126 RESID 30 (V): C 178.526 178.526 177.423 1.103 RESID 30 (V): CA 65.881 65.881 65.448 0.433 RESID 30 (V): CB 31.840 31.840 31.597 0.243 RESID 30 (V): H 7.475 7.475 7.872 -0.397 RESID 31 (L): N 120.665 120.665 120.784 -0.119 RESID 31 (L): HA 4.467 4.467 4.199 0.268 RESID 31 (L): C 177.379 177.379 178.388 -1.009 RESID 31 (L): CA 58.102 58.102 57.359 0.743 RESID 31 (L): CB 41.367 41.367 41.635 -0.268 RESID 31 (L): H 7.853 7.853 7.479 0.374 RESID 32 (M): N 117.671 117.671 118.750 -1.079 RESID 32 (M): HA 4.099 4.099 4.206 -0.107 RESID 32 (M): C 178.927 178.927 178.155 0.772 RESID 32 (M): CA 59.015 59.015 57.729 1.286 RESID 32 (M): CB 32.105 32.105 32.360 -0.255 RESID 32 (M): H 7.974 7.974 7.445 0.529 RESID 33 (V): N 119.384 119.384 117.166 2.218 RESID 33 (V): HA 3.542 3.542 3.707 -0.165 RESID 33 (V): C 179.275 179.275 178.465 0.810 RESID 33 (V): CA 66.653 66.653 65.661 0.992 RESID 33 (V): CB 31.815 31.815 31.521 0.294 RESID 33 (V): H 7.747 7.747 8.112 -0.365 RESID 34 (H): N 120.938 120.938 120.353 0.585 RESID 34 (H): HA 4.220 4.220 4.273 -0.053 RESID 34 (H): C 178.486 178.486 176.548 1.938 RESID 34 (H): CA 59.798 59.798 59.756 0.042 RESID 34 (H): CB 28.036 28.036 29.722 -1.686 RESID 34 (H): H 8.664 8.664 7.981 0.683 RESID 35 (K): N 119.725 119.725 118.125 1.600 RESID 35 (K): HA 3.716 3.716 4.151 -0.435 RESID 35 (K): C 178.526 178.526 178.782 -0.256 RESID 35 (K): CA 60.666 60.666 58.951 1.715 RESID 35 (K): CB 31.428 31.428 32.230 -0.802 RESID 35 (K): H 9.034 9.034 7.714 1.320 RESID 36 (R): N 118.491 118.491 118.271 0.220 RESID 36 (R): HA 4.149 4.149 4.398 -0.249 RESID 36 (R): C 177.752 177.752 178.159 -0.407 RESID 36 (R): CA 58.107 58.107 55.565 2.542 RESID 36 (R): CB 29.714 29.714 29.622 0.092 RESID 36 (R): H 7.458 7.458 7.696 -0.238 RESID 37 (S): N 113.811 113.811 116.298 -2.487 RESID 37 (S): HA 4.202 4.202 4.055 0.147 RESID 37 (S): C 174.576 174.576 174.962 -0.386 RESID 37 (S): CA 60.412 60.412 61.487 -1.075 RESID 37 (S): CB 62.129 62.129 62.928 -0.799 RESID 37 (S): H 7.771 7.771 7.588 0.183 RESID 38 (H): N 118.829 118.829 120.183 -1.354 RESID 38 (H): HA 4.994 4.994 4.956 0.038 RESID 38 (H): C 174.977 174.977 176.190 -1.213 RESID 38 (H): CA 54.798 54.798 57.465 -2.667 RESID 38 (H): CB 28.317 28.317 30.741 -2.424 RESID 38 (H): H 7.265 7.265 8.051 -0.786 RESID 39 (T): N 113.289 113.289 112.608 0.681 RESID 39 (T): HA 4.353 4.353 4.083 0.270 RESID 39 (T): C 174.977 174.977 174.671 0.306 RESID 39 (T): CA 62.252 62.252 62.546 -0.294 RESID 39 (T): CB 69.773 69.773 67.811 1.962 RESID 39 (T): H 7.814 7.814 8.533 -0.719 RESID 40 (G): N 110.879 110.879 108.445 2.434 RESID 40 (G): C 173.802 173.802 174.353 -0.551 RESID 40 (G): CA 45.173 45.173 44.531 0.642 RESID 40 (G): H 8.425 8.425 8.436 -0.011 RESID 41 (E): N 120.081 120.081 123.118 -3.037 RESID 41 (E): HA 4.222 4.222 4.127 0.095 RESID 41 (E): C 176.151 176.151 177.194 -1.043 RESID 41 (E): CA 56.710 56.710 57.937 -1.227 RESID 41 (E): CB 30.550 30.550 29.997 0.553 RESID 41 (E): H 8.127 8.127 8.182 -0.055 RESID 42 (R): N 121.379 121.379 120.541 0.838 RESID 42 (R): HA 4.530 4.530 4.631 -0.101 RESID 42 (R): CA 53.378 53.378 52.843 0.535 RESID 42 (R): CB 30.025 30.025 30.159 -0.134 RESID 42 (R): H 8.370 8.370 7.789 0.581 RESID 43 (P): HA 4.260 4.260 4.352 -0.092 RESID 43 (P): C 176.151 176.151 176.232 -0.081 RESID 43 (P): CA 63.652 63.652 62.592 1.060 RESID 43 (P): CB 32.069 32.069 32.450 -0.381 RESID 44 (F): N 116.589 116.589 116.600 -0.011 RESID 44 (F): HA 4.845 4.845 4.616 0.229 RESID 44 (F): C 174.603 174.603 175.843 -1.240 RESID 44 (F): CA 57.080 57.080 57.979 -0.899 RESID 44 (F): CB 39.654 39.654 39.268 0.386 RESID 44 (F): H 7.659 7.659 8.570 -0.911 RESID 45 (H): N 121.791 121.791 120.772 1.019 RESID 45 (H): HA 5.291 5.291 4.731 0.560 RESID 45 (H): C 172.655 172.655 174.596 -1.941 RESID 45 (H): CA 54.560 54.560 55.798 -1.238 RESID 45 (H): CB 31.774 31.774 30.160 1.614 RESID 45 (H): H 9.070 9.070 7.890 1.180 RESID 46 (C): N 125.392 125.392 128.744 -3.352 RESID 46 (C): HA 4.542 4.542 4.358 0.184 RESID 46 (C): C 176.525 176.525 173.588 2.937 RESID 46 (C): CA 59.233 59.233 58.518 0.715 RESID 46 (C): CB 29.948 29.948 26.366 3.582 RESID 46 (C): H 9.189 9.189 8.215 0.974 RESID 47 (N): N 128.827 128.827 125.773 3.054 RESID 47 (N): HA 4.697 4.697 4.781 -0.084 RESID 47 (N): C 175.433 175.433 175.857 -0.424 RESID 47 (N): CA 54.982 54.982 54.723 0.259 RESID 47 (N): CB 38.237 38.237 39.292 -1.055 RESID 47 (N): H 9.302 9.302 8.783 0.519 RESID 48 (Q): N 120.952 120.952 120.681 0.271 RESID 48 (Q): HA 4.307 4.307 4.029 0.278 RESID 48 (Q): C 176.151 176.151 174.357 1.794 RESID 48 (Q): CA 57.832 57.832 56.875 0.957 RESID 48 (Q): CB 29.163 29.163 27.860 1.303 RESID 48 (Q): H 9.139 9.139 9.036 0.103 RESID 49 (C): N 116.176 116.176 117.169 -0.993 RESID 49 (C): HA 5.149 5.149 5.037 0.112 RESID 49 (C): C 175.430 175.430 174.838 0.592 RESID 49 (C): CA 58.349 58.349 59.366 -1.017 RESID 49 (C): CB 32.264 32.264 30.680 1.584 RESID 49 (C): H 8.117 8.117 8.208 -0.091 RESID 50 (G): N 111.724 111.724 110.205 1.519 RESID 50 (G): C 173.758 173.758 173.156 0.602 RESID 50 (G): CA 45.891 45.891 45.181 0.710 RESID 50 (G): H 8.142 8.142 7.855 0.287 RESID 51 (A): N 126.041 126.041 122.101 3.940 RESID 51 (A): HA 4.087 4.087 4.467 -0.380 RESID 51 (A): C 175.350 175.350 174.537 0.813 RESID 51 (A): CA 53.505 53.505 50.857 2.648 RESID 51 (A): CB 19.611 19.611 21.270 -1.659 RESID 51 (A): H 8.420 8.420 7.493 0.927 RESID 52 (S): N 113.511 113.511 114.861 -1.350 RESID 52 (S): HA 5.255 5.255 4.774 0.481 RESID 52 (S): C 173.002 173.002 172.850 0.152 RESID 52 (S): CA 56.680 56.680 57.104 -0.424 RESID 52 (S): CB 65.958 65.958 65.374 0.584 RESID 52 (S): H 7.829 7.829 7.724 0.104 RESID 53 (F): N 117.376 117.376 122.773 -5.397 RESID 53 (F): HA 4.878 4.878 4.928 -0.050 RESID 53 (F): C 174.977 174.977 175.159 -0.182 RESID 53 (F): CA 57.556 57.556 57.272 0.284 RESID 53 (F): CB 43.874 43.874 42.208 1.667 RESID 53 (F): H 8.802 8.802 8.146 0.656 RESID 54 (T): N 114.290 114.290 113.493 0.797 RESID 54 (T): HA 4.553 4.553 4.347 0.206 RESID 54 (T): C 174.229 174.229 174.279 -0.050 RESID 54 (T): CA 63.789 63.789 62.052 1.737 RESID 54 (T): CB 69.491 69.491 69.411 0.080 RESID 54 (T): H 9.129 9.129 8.369 0.760 RESID 55 (Q): N 117.684 117.684 119.395 -1.711 RESID 55 (Q): HA 4.784 4.784 4.130 0.654 RESID 55 (Q): C 176.124 176.124 176.307 -0.183 RESID 55 (Q): CA 54.065 54.065 53.957 0.108 RESID 55 (Q): CB 31.444 31.444 30.082 1.362 RESID 55 (Q): H 7.563 7.563 7.775 -0.212 RESID 56 (K): N 127.497 127.497 123.585 3.912 RESID 56 (K): HA 2.791 2.791 4.321 -1.530 RESID 56 (K): C 178.179 178.179 178.380 -0.201 RESID 56 (K): CA 59.297 59.297 59.515 -0.218 RESID 56 (K): CB 31.734 31.734 32.314 -0.580 RESID 56 (K): H 8.680 8.680 8.565 0.115 RESID 57 (G): N 105.111 105.111 107.030 -1.919 RESID 57 (G): C 176.204 176.204 175.880 0.324 RESID 57 (G): CA 47.070 47.070 47.047 0.023 RESID 57 (G): H 8.900 8.900 8.589 0.311 RESID 58 (N): N 117.732 117.732 119.718 -1.986 RESID 58 (N): HA 4.448 4.448 4.417 0.031 RESID 58 (N): C 177.325 177.325 176.526 0.799 RESID 58 (N): CA 54.912 54.912 55.489 -0.577 RESID 58 (N): CB 37.462 37.462 37.888 -0.425 RESID 58 (N): H 6.958 6.958 8.160 -1.202 RESID 59 (L): N 123.027 123.027 122.507 0.520 RESID 59 (L): HA 3.126 3.126 3.775 -0.649 RESID 59 (L): C 177.352 177.352 177.801 -0.449 RESID 59 (L): CA 57.659 57.659 57.734 -0.075 RESID 59 (L): CB 39.910 39.910 41.967 -2.057 RESID 59 (L): H 6.885 6.885 7.422 -0.537 RESID 60 (L): N 117.860 117.860 118.325 -0.465 RESID 60 (L): HA 3.896 3.896 3.897 -0.001 RESID 60 (L): C 179.669 179.669 179.229 0.440 RESID 60 (L): CA 58.138 58.138 57.994 0.144 RESID 60 (L): CB 40.632 40.632 41.280 -0.648 RESID 60 (L): H 8.078 8.078 8.346 -0.268 RESID 61 (R): N 117.382 117.382 118.614 -1.232 RESID 61 (R): HA 3.928 3.928 3.863 0.065 RESID 61 (R): C 177.752 177.752 178.631 -0.879 RESID 61 (R): CA 59.258 59.258 58.827 0.431 RESID 61 (R): CB 30.346 30.346 29.682 0.664 RESID 61 (R): H 7.414 7.414 7.473 -0.059 RESID 62 (H): N 119.118 119.118 118.449 0.669 RESID 62 (H): HA 4.111 4.111 4.427 -0.316 RESID 62 (H): C 176.978 176.978 178.272 -1.294 RESID 62 (H): CA 59.566 59.566 59.477 0.090 RESID 62 (H): CB 28.558 28.558 30.474 -1.916 RESID 62 (H): H 7.360 7.360 7.439 -0.079 RESID 63 (I): N 116.662 116.662 115.941 0.721 RESID 63 (I): HA 3.669 3.669 4.043 -0.374 RESID 63 (I): C 178.526 178.526 176.942 1.584 RESID 63 (I): CA 65.875 65.875 64.044 1.831 RESID 63 (I): CB 38.085 38.085 37.842 0.243 RESID 63 (I): H 8.500 8.500 8.243 0.257 RESID 64 (K): N 119.456 119.456 119.913 -0.457 RESID 64 (K): HA 4.068 4.068 4.102 -0.034 RESID 64 (K): C 178.553 178.553 179.292 -0.739 RESID 64 (K): CA 58.667 58.667 59.094 -0.427 RESID 64 (K): CB 32.004 32.004 32.419 -0.415 RESID 64 (K): H 7.174 7.174 7.603 -0.429 RESID 65 (L): N 118.539 118.539 118.336 0.203 RESID 65 (L): HA 4.064 4.064 4.060 0.004 RESID 65 (L): C 178.980 178.980 178.309 0.671 RESID 65 (L): CA 56.607 56.607 56.892 -0.285 RESID 65 (L): CB 40.977 40.977 41.764 -0.787 RESID 65 (L): H 7.744 7.744 7.470 0.274 RESID 66 (H): N 115.422 115.422 115.636 -0.214 RESID 66 (H): HA 4.733 4.733 4.489 0.244 RESID 66 (H): C 175.671 175.671 175.159 0.512 RESID 66 (H): CA 56.128 56.128 57.065 -0.937 RESID 66 (H): CB 28.573 28.573 30.334 -1.762 RESID 66 (H): H 7.357 7.357 7.788 -0.431 RESID 67 (S): N 115.047 115.047 113.068 1.979 RESID 67 (S): HA 4.459 4.459 4.724 -0.265 RESID 67 (S): C 175.003 175.003 172.987 2.016 RESID 67 (S): CA 59.246 59.246 57.318 1.928 RESID 67 (S): CB 63.693 63.693 65.176 -1.483 RESID 67 (S): H 7.859 7.859 7.491 0.368 RESID 68 (G): N 110.437 110.437 106.920 3.517 RESID 68 (G): C 173.812 173.812 173.712 0.100 RESID 68 (G): CA 45.307 45.307 44.965 0.342 RESID 68 (G): H 8.281 8.281 8.102 0.179 RESID 69 (E): N 120.321 120.321 120.650 -0.329 RESID 69 (E): HA 4.280 4.280 4.036 0.244 RESID 69 (E): C 176.124 176.124 176.066 0.058 RESID 69 (E): CA 56.393 56.393 57.078 -0.685 RESID 69 (E): CB 30.396 30.396 29.125 1.271 RESID 69 (E): H 8.069 8.069 8.653 -0.584 RESID 70 (K): N 123.278 123.278 120.789 2.489 RESID 70 (K): HA 4.594 4.594 4.461 0.133 RESID 70 (K): CA 54.065 54.065 55.192 -1.127 RESID 70 (K): CB 32.557 32.557 32.847 -0.290 RESID 70 (K): H 8.349 8.349 8.075 0.274 RESID 71 (P): HA 4.391 4.391 4.430 -0.039 RESID 71 (P): C 176.178 176.178 175.827 0.351 RESID 71 (P): CA 63.143 63.143 63.079 0.064 RESID 71 (P): CB 31.837 31.837 30.692 1.145 RESID 72 (F): N 120.324 120.324 125.623 -5.299 RESID 72 (F): HA 4.606 4.606 4.670 -0.064 RESID 72 (F): C 174.546 174.546 174.409 0.137 RESID 72 (F): CA 57.543 57.543 57.073 0.470 RESID 72 (F): CB 39.501 39.501 40.272 -0.771 RESID 72 (F): H 8.177 8.177 8.083 0.094 N HA C CA CB H RESID 13 (N): 8.336 -0.857 1.997 2.731 0.519 -0.750 RESID 14 (G): 5.861 ----- 0.990 -0.005 ----- -0.065 RESID 15 (K): -3.821 -0.223 0.330 0.643 0.604 -0.132 RESID 16 (L): -4.380 -0.381 -3.278 0.908 -2.285 -0.143 RESID 17 (K): -0.571 -0.061 0.978 -0.965 0.460 -0.553 RESID 18 (C): 7.140 -0.499 3.330 2.719 1.156 0.587 RESID 19 (D): 5.957 -0.456 0.597 1.998 -2.428 0.792 RESID 20 (V): 1.553 -0.524 1.945 3.461 0.388 0.824 RESID 21 (C): -10.615 0.629 -0.057 -1.006 4.143 -0.444 RESID 22 (G): -1.752 ----- -0.753 1.237 ----- -0.824 RESID 23 (M): 0.404 -0.277 -1.679 1.867 1.220 0.349 RESID 24 (V): -0.576 0.373 0.312 0.446 1.404 -0.312 RESID 25 (C): -2.060 0.200 -0.324 -1.888 5.972 0.452 RESID 26 (I): -6.909 -0.240 0.852 -0.210 -1.977 0.620 RESID 27 (G): -7.949 ----- ----- 1.707 ----- -1.081 RESID 28 (P): ----- -0.034 0.234 0.457 -0.496 ----- RESID 29 (N): 2.588 -0.047 -0.258 1.835 -0.475 0.391 RESID 30 (V): -0.009 -0.126 1.103 0.433 0.243 -0.397 RESID 31 (L): -0.119 0.268 -1.009 0.743 -0.268 0.374 RESID 32 (M): -1.079 -0.107 0.772 1.286 -0.255 0.529 RESID 33 (V): 2.218 -0.165 0.810 0.992 0.294 -0.365 RESID 34 (H): 0.585 -0.053 1.938 0.042 -1.686 0.683 RESID 35 (K): 1.600 -0.435 -0.256 1.715 -0.802 1.320 RESID 36 (R): 0.220 -0.249 -0.407 2.542 0.092 -0.238 RESID 37 (S): -2.487 0.147 -0.386 -1.075 -0.799 0.183 RESID 38 (H): -1.354 0.038 -1.213 -2.667 -2.424 -0.786 RESID 39 (T): 0.681 0.270 0.306 -0.294 1.962 -0.719 RESID 40 (G): 2.434 ----- -0.551 0.642 ----- -0.011 RESID 41 (E): -3.037 0.095 -1.043 -1.227 0.553 -0.055 RESID 42 (R): 0.838 -0.101 ----- 0.535 -0.134 0.581 RESID 43 (P): ----- -0.092 -0.081 1.060 -0.381 ----- RESID 44 (F): -0.011 0.229 -1.240 -0.899 0.386 -0.911 RESID 45 (H): 1.019 0.560 -1.941 -1.238 1.614 1.180 RESID 46 (C): -3.352 0.184 2.937 0.715 3.582 0.974 RESID 47 (N): 3.054 -0.084 -0.424 0.259 -1.055 0.519 RESID 48 (Q): 0.271 0.278 1.794 0.957 1.303 0.103 RESID 49 (C): -0.993 0.112 0.592 -1.017 1.584 -0.091 RESID 50 (G): 1.519 ----- 0.602 0.710 ----- 0.287 RESID 51 (A): 3.940 -0.380 0.813 2.648 -1.659 0.927 RESID 52 (S): -1.350 0.481 0.152 -0.424 0.584 0.104 RESID 53 (F): -5.397 -0.050 -0.182 0.284 1.667 0.656 RESID 54 (T): 0.797 0.206 -0.050 1.737 0.080 0.760 RESID 55 (Q): -1.711 0.654 -0.183 0.108 1.362 -0.212 RESID 56 (K): 3.912 -1.530 -0.201 -0.218 -0.580 0.115 RESID 57 (G): -1.919 ----- 0.324 0.023 ----- 0.311 RESID 58 (N): -1.986 0.031 0.799 -0.577 -0.425 -1.202 RESID 59 (L): 0.520 -0.649 -0.449 -0.075 -2.057 -0.537 RESID 60 (L): -0.465 -0.001 0.440 0.144 -0.648 -0.268 RESID 61 (R): -1.232 0.065 -0.879 0.431 0.664 -0.059 RESID 62 (H): 0.669 -0.316 -1.294 0.090 -1.916 -0.079 RESID 63 (I): 0.721 -0.374 1.584 1.831 0.243 0.257 RESID 64 (K): -0.457 -0.034 -0.739 -0.427 -0.415 -0.429 RESID 65 (L): 0.203 0.004 0.671 -0.285 -0.787 0.274 RESID 66 (H): -0.214 0.244 0.512 -0.937 -1.762 -0.431 RESID 67 (S): 1.979 -0.265 2.016 1.928 -1.483 0.368 RESID 68 (G): 3.517 ----- 0.100 0.342 ----- 0.179 RESID 69 (E): -0.329 0.244 0.058 -0.685 1.271 -0.584 RESID 70 (K): 2.489 0.133 ----- -1.127 -0.290 0.274 RESID 71 (P): ----- -0.039 0.351 0.064 1.145 ----- RESID 72 (F): -5.299 -0.064 0.137 0.470 -0.771 0.094 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 57 Average Difference: 0.112 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 61 Average Difference: 0.052 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 58 Average Difference: -0.197 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 61 Average Difference: -0.431 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 54 Average Difference: -0.111 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 57 Average Difference: -0.059 +/- 0.572 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.588 -0.328 RESID 12 (P): C 175.377 175.377 175.924 -0.547 RESID 12 (P): CA 63.385 63.385 62.654 0.731 RESID 12 (P): CB 32.069 32.069 32.166 -0.097 RESID 13 (N): N 123.885 123.885 119.311 4.574 RESID 13 (N): HA 4.464 4.464 4.668 -0.204 RESID 13 (N): C 176.178 176.178 175.684 0.494 RESID 13 (N): CA 54.834 54.834 53.728 1.106 RESID 13 (N): CB 41.005 41.005 39.242 1.763 RESID 13 (N): H 8.001 8.001 8.580 -0.579 RESID 14 (G): N 113.831 113.831 110.569 3.262 RESID 14 (G): C 174.152 174.152 173.534 0.618 RESID 14 (G): CA 45.365 45.365 45.215 0.150 RESID 14 (G): H 8.367 8.367 8.535 -0.168 RESID 15 (K): N 119.903 119.903 123.212 -3.309 RESID 15 (K): HA 4.297 4.297 4.496 -0.199 RESID 15 (K): C 176.217 176.217 175.305 0.912 RESID 15 (K): CA 56.921 56.921 56.839 0.082 RESID 15 (K): CB 32.804 32.804 31.925 0.879 RESID 15 (K): H 8.200 8.200 8.030 0.170 RESID 16 (L): N 122.670 122.670 124.905 -2.235 RESID 16 (L): HA 4.454 4.454 4.512 -0.058 RESID 16 (L): C 173.805 173.805 175.933 -2.128 RESID 16 (L): CA 55.080 55.080 55.435 -0.355 RESID 16 (L): CB 41.852 41.852 43.886 -2.034 RESID 16 (L): H 8.394 8.394 7.720 0.674 RESID 17 (K): N 120.445 120.445 120.416 0.029 RESID 17 (K): HA 4.877 4.877 4.055 0.822 RESID 17 (K): C 175.777 175.777 174.972 0.805 RESID 17 (K): CA 54.489 54.489 57.000 -2.511 RESID 17 (K): CB 35.154 35.154 31.620 3.534 RESID 17 (K): H 8.026 8.026 8.498 -0.472 RESID 18 (C): N 127.176 127.176 119.491 7.685 RESID 18 (C): HA 4.227 4.227 4.608 -0.381 RESID 18 (C): C 176.551 176.551 173.589 2.962 RESID 18 (C): CA 60.677 60.677 58.819 1.858 RESID 18 (C): CB 29.821 29.821 28.328 1.493 RESID 18 (C): H 9.071 9.071 7.935 1.136 RESID 19 (D): N 130.419 130.419 125.674 4.745 RESID 19 (D): HA 4.364 4.364 4.729 -0.365 RESID 19 (D): C 175.433 175.433 175.417 0.016 RESID 19 (D): CA 55.671 55.671 53.714 1.958 RESID 19 (D): CB 39.613 39.613 42.931 -3.318 RESID 19 (D): H 9.137 9.137 8.093 1.044 RESID 20 (V): N 123.067 123.067 119.643 3.424 RESID 20 (V): HA 3.822 3.822 4.274 -0.452 RESID 20 (V): C 177.009 177.009 175.913 1.096 RESID 20 (V): CA 65.362 65.362 61.711 3.651 RESID 20 (V): CB 32.970 32.970 32.886 0.084 RESID 20 (V): H 9.022 9.022 8.296 0.726 RESID 21 (C): N 115.484 115.484 124.402 -8.918 RESID 21 (C): HA 5.115 5.115 4.548 0.567 RESID 21 (C): C 176.178 176.178 175.899 0.279 RESID 21 (C): CA 58.067 58.067 58.819 -0.752 RESID 21 (C): CB 33.096 33.096 27.205 5.891 RESID 21 (C): H 8.092 8.092 8.605 -0.513 RESID 22 (G): N 113.222 113.222 118.293 -5.071 RESID 22 (G): C 173.028 173.028 173.280 -0.252 RESID 22 (G): CA 45.741 45.741 45.089 0.652 RESID 22 (G): H 7.931 7.931 8.898 -0.967 RESID 23 (M): N 122.930 122.930 121.786 1.144 RESID 23 (M): HA 4.075 4.075 4.593 -0.518 RESID 23 (M): C 174.950 174.950 174.841 0.109 RESID 23 (M): CA 57.226 57.226 55.523 1.703 RESID 23 (M): CB 33.750 33.750 34.494 -0.744 RESID 23 (M): H 8.276 8.276 7.858 0.418 RESID 24 (V): N 126.800 126.800 122.535 4.265 RESID 24 (V): HA 4.330 4.330 3.892 0.438 RESID 24 (V): C 176.124 176.124 174.071 2.053 RESID 24 (V): CA 62.581 62.581 63.800 -1.219 RESID 24 (V): CB 31.843 31.843 30.288 1.555 RESID 24 (V): H 8.466 8.466 8.830 -0.364 RESID 25 (C): N 125.377 125.377 123.878 1.499 RESID 25 (C): HA 4.729 4.729 4.869 -0.140 RESID 25 (C): C 173.829 173.829 175.303 -1.474 RESID 25 (C): CA 57.510 57.510 58.094 -0.584 RESID 25 (C): CB 31.649 31.649 28.416 3.233 RESID 25 (C): H 8.720 8.720 8.441 0.279 RESID 26 (I): N 119.435 119.435 121.281 -1.846 RESID 26 (I): HA 4.170 4.170 5.110 -0.940 RESID 26 (I): C 175.334 175.334 175.743 -0.409 RESID 26 (I): CA 61.946 61.946 61.014 0.932 RESID 26 (I): CB 37.870 37.870 39.336 -1.466 RESID 26 (I): H 8.407 8.407 8.682 -0.275 RESID 27 (G): N 109.455 109.455 109.295 0.160 RESID 27 (G): CA 44.598 44.598 43.973 0.625 RESID 27 (G): H 7.444 7.444 8.909 -1.465 RESID 28 (P): HA 4.180 4.180 4.497 -0.317 RESID 28 (P): C 178.526 178.526 176.670 1.856 RESID 28 (P): CA 65.014 65.014 62.084 2.930 RESID 28 (P): CB 31.748 31.748 32.972 -1.224 RESID 29 (N): N 118.871 118.871 122.471 -3.600 RESID 29 (N): HA 4.574 4.574 4.743 -0.169 RESID 29 (N): C 176.925 176.925 176.017 0.908 RESID 29 (N): CA 56.454 56.454 52.386 4.068 RESID 29 (N): CB 37.481 37.481 36.604 0.877 RESID 29 (N): H 8.722 8.722 8.835 -0.113 RESID 30 (V): N 120.904 120.904 117.326 3.578 RESID 30 (V): HA 3.717 3.717 3.792 -0.075 RESID 30 (V): C 178.526 178.526 177.046 1.480 RESID 30 (V): CA 65.881 65.881 65.258 0.623 RESID 30 (V): CB 31.840 31.840 31.179 0.661 RESID 30 (V): H 7.475 7.475 7.551 -0.076 RESID 31 (L): N 120.665 120.665 120.716 -0.051 RESID 31 (L): HA 4.467 4.467 4.126 0.341 RESID 31 (L): C 177.379 177.379 178.711 -1.332 RESID 31 (L): CA 58.102 58.102 57.334 0.768 RESID 31 (L): CB 41.367 41.367 41.762 -0.395 RESID 31 (L): H 7.853 7.853 7.938 -0.085 RESID 32 (M): N 117.671 117.671 118.988 -1.317 RESID 32 (M): HA 4.099 4.099 4.132 -0.033 RESID 32 (M): C 178.927 178.927 178.204 0.723 RESID 32 (M): CA 59.015 59.015 58.898 0.117 RESID 32 (M): CB 32.105 32.105 32.445 -0.340 RESID 32 (M): H 7.974 7.974 7.475 0.499 RESID 33 (V): N 119.384 119.384 119.213 0.171 RESID 33 (V): HA 3.542 3.542 3.490 0.052 RESID 33 (V): C 179.275 179.275 177.727 1.548 RESID 33 (V): CA 66.653 66.653 66.800 -0.147 RESID 33 (V): CB 31.815 31.815 31.327 0.488 RESID 33 (V): H 7.747 7.747 8.091 -0.344 RESID 34 (H): N 120.938 120.938 119.069 1.869 RESID 34 (H): HA 4.220 4.220 4.254 -0.034 RESID 34 (H): C 178.486 178.486 177.252 1.234 RESID 34 (H): CA 59.798 59.798 59.992 -0.194 RESID 34 (H): CB 28.036 28.036 30.034 -1.998 RESID 34 (H): H 8.664 8.664 8.057 0.607 RESID 35 (K): N 119.725 119.725 119.144 0.581 RESID 35 (K): HA 3.716 3.716 3.940 -0.224 RESID 35 (K): C 178.526 178.526 178.483 0.043 RESID 35 (K): CA 60.666 60.666 59.063 1.603 RESID 35 (K): CB 31.428 31.428 32.438 -1.010 RESID 35 (K): H 9.034 9.034 8.008 1.026 RESID 36 (R): N 118.491 118.491 117.487 1.004 RESID 36 (R): HA 4.149 4.149 4.156 -0.007 RESID 36 (R): C 177.752 177.752 178.367 -0.615 RESID 36 (R): CA 58.107 58.107 57.702 0.405 RESID 36 (R): CB 29.714 29.714 29.969 -0.255 RESID 36 (R): H 7.458 7.458 7.989 -0.531 RESID 37 (S): N 113.811 113.811 114.538 -0.727 RESID 37 (S): HA 4.202 4.202 4.238 -0.036 RESID 37 (S): C 174.576 174.576 175.086 -0.510 RESID 37 (S): CA 60.412 60.412 60.706 -0.294 RESID 37 (S): CB 62.129 62.129 63.053 -0.924 RESID 37 (S): H 7.771 7.771 7.738 0.033 RESID 38 (H): N 118.829 118.829 121.391 -2.562 RESID 38 (H): HA 4.994 4.994 4.500 0.494 RESID 38 (H): C 174.977 174.977 175.068 -0.091 RESID 38 (H): CA 54.798 54.798 56.207 -1.409 RESID 38 (H): CB 28.317 28.317 28.550 -0.233 RESID 38 (H): H 7.265 7.265 7.563 -0.298 RESID 39 (T): N 113.289 113.289 120.011 -6.722 RESID 39 (T): HA 4.353 4.353 4.276 0.077 RESID 39 (T): C 174.977 174.977 175.039 -0.062 RESID 39 (T): CA 62.252 62.252 63.432 -1.180 RESID 39 (T): CB 69.773 69.773 69.803 -0.030 RESID 39 (T): H 7.814 7.814 7.903 -0.089 RESID 40 (G): N 110.879 110.879 109.156 1.723 RESID 40 (G): C 173.802 173.802 172.704 1.098 RESID 40 (G): CA 45.173 45.173 44.461 0.712 RESID 40 (G): H 8.425 8.425 7.807 0.618 RESID 41 (E): N 120.081 120.081 120.696 -0.615 RESID 41 (E): HA 4.222 4.222 4.519 -0.297 RESID 41 (E): C 176.151 176.151 176.209 -0.058 RESID 41 (E): CA 56.710 56.710 55.819 0.891 RESID 41 (E): CB 30.550 30.550 30.351 0.199 RESID 41 (E): H 8.127 8.127 8.137 -0.010 RESID 42 (R): N 121.379 121.379 121.577 -0.198 RESID 42 (R): HA 4.530 4.530 4.533 -0.003 RESID 42 (R): CA 53.378 53.378 54.100 -0.722 RESID 42 (R): CB 30.025 30.025 30.086 -0.061 RESID 42 (R): H 8.370 8.370 8.292 0.078 RESID 43 (P): HA 4.260 4.260 4.091 0.169 RESID 43 (P): C 176.151 176.151 176.379 -0.228 RESID 43 (P): CA 63.652 63.652 62.285 1.367 RESID 43 (P): CB 32.069 32.069 32.026 0.043 RESID 44 (F): N 116.589 116.589 119.435 -2.846 RESID 44 (F): HA 4.845 4.845 4.558 0.287 RESID 44 (F): C 174.603 174.603 175.110 -0.507 RESID 44 (F): CA 57.080 57.080 57.470 -0.390 RESID 44 (F): CB 39.654 39.654 39.835 -0.181 RESID 44 (F): H 7.659 7.659 7.954 -0.295 RESID 45 (H): N 121.791 121.791 115.382 6.409 RESID 45 (H): HA 5.291 5.291 5.165 0.126 RESID 45 (H): C 172.655 172.655 174.194 -1.539 RESID 45 (H): CA 54.560 54.560 54.519 0.041 RESID 45 (H): CB 31.774 31.774 32.421 -0.647 RESID 45 (H): H 9.070 9.070 8.203 0.867 RESID 46 (C): N 125.392 125.392 120.871 4.521 RESID 46 (C): HA 4.542 4.542 4.409 0.133 RESID 46 (C): C 176.525 176.525 174.474 2.051 RESID 46 (C): CA 59.233 59.233 59.942 -0.709 RESID 46 (C): CB 29.948 29.948 28.971 0.977 RESID 46 (C): H 9.189 9.189 8.835 0.354 RESID 47 (N): N 128.827 128.827 116.934 11.893 RESID 47 (N): HA 4.697 4.697 4.980 -0.283 RESID 47 (N): C 175.433 175.433 175.167 0.266 RESID 47 (N): CA 54.982 54.982 54.005 0.977 RESID 47 (N): CB 38.237 38.237 40.398 -2.161 RESID 47 (N): H 9.302 9.302 9.010 0.292 RESID 48 (Q): N 120.952 120.952 117.693 3.259 RESID 48 (Q): HA 4.307 4.307 4.685 -0.378 RESID 48 (Q): C 176.151 176.151 176.680 -0.529 RESID 48 (Q): CA 57.832 57.832 56.170 1.662 RESID 48 (Q): CB 29.163 29.163 30.148 -0.985 RESID 48 (Q): H 9.139 9.139 8.787 0.352 RESID 49 (C): N 116.176 116.176 117.818 -1.642 RESID 49 (C): HA 5.149 5.149 4.744 0.405 RESID 49 (C): C 175.430 175.430 176.372 -0.942 RESID 49 (C): CA 58.349 58.349 59.051 -0.702 RESID 49 (C): CB 32.264 32.264 26.245 6.019 RESID 49 (C): H 8.117 8.117 8.621 -0.504 RESID 50 (G): N 111.724 111.724 109.096 2.628 RESID 50 (G): C 173.758 173.758 173.607 0.151 RESID 50 (G): CA 45.891 45.891 45.058 0.833 RESID 50 (G): H 8.142 8.142 8.553 -0.411 RESID 51 (A): N 126.041 126.041 122.453 3.588 RESID 51 (A): HA 4.087 4.087 4.465 -0.378 RESID 51 (A): C 175.350 175.350 175.472 -0.122 RESID 51 (A): CA 53.505 53.505 51.044 2.461 RESID 51 (A): CB 19.611 19.611 20.417 -0.806 RESID 51 (A): H 8.420 8.420 7.876 0.544 RESID 52 (S): N 113.511 113.511 118.016 -4.505 RESID 52 (S): HA 5.255 5.255 4.829 0.426 RESID 52 (S): C 173.002 173.002 173.123 -0.121 RESID 52 (S): CA 56.680 56.680 56.914 -0.234 RESID 52 (S): CB 65.958 65.958 64.286 1.672 RESID 52 (S): H 7.829 7.829 8.239 -0.410 RESID 53 (F): N 117.376 117.376 126.140 -8.764 RESID 53 (F): HA 4.878 4.878 4.770 0.108 RESID 53 (F): C 174.977 174.977 175.700 -0.723 RESID 53 (F): CA 57.556 57.556 57.622 -0.066 RESID 53 (F): CB 43.874 43.874 42.358 1.516 RESID 53 (F): H 8.802 8.802 8.299 0.503 RESID 54 (T): N 114.290 114.290 115.923 -1.633 RESID 54 (T): HA 4.553 4.553 4.299 0.254 RESID 54 (T): C 174.229 174.229 174.687 -0.458 RESID 54 (T): CA 63.789 63.789 62.520 1.269 RESID 54 (T): CB 69.491 69.491 68.853 0.638 RESID 54 (T): H 9.129 9.129 8.676 0.453 RESID 55 (Q): N 117.684 117.684 121.266 -3.582 RESID 55 (Q): HA 4.784 4.784 4.512 0.272 RESID 55 (Q): C 176.124 176.124 176.710 -0.586 RESID 55 (Q): CA 54.065 54.065 55.215 -1.150 RESID 55 (Q): CB 31.444 31.444 28.711 2.733 RESID 55 (Q): H 7.563 7.563 8.501 -0.938 RESID 56 (K): N 127.497 127.497 125.901 1.596 RESID 56 (K): HA 2.791 2.791 3.829 -1.038 RESID 56 (K): C 178.179 178.179 178.631 -0.452 RESID 56 (K): CA 59.297 59.297 59.642 -0.346 RESID 56 (K): CB 31.734 31.734 32.121 -0.387 RESID 56 (K): H 8.680 8.680 8.944 -0.264 RESID 57 (G): N 105.111 105.111 107.638 -2.527 RESID 57 (G): C 176.204 176.204 176.080 0.124 RESID 57 (G): CA 47.070 47.070 47.111 -0.042 RESID 57 (G): H 8.900 8.900 8.634 0.266 RESID 58 (N): N 117.732 117.732 119.750 -2.018 RESID 58 (N): HA 4.448 4.448 4.534 -0.086 RESID 58 (N): C 177.325 177.325 176.739 0.586 RESID 58 (N): CA 54.912 54.912 54.898 0.014 RESID 58 (N): CB 37.462 37.462 37.867 -0.405 RESID 58 (N): H 6.958 6.958 8.206 -1.248 RESID 59 (L): N 123.027 123.027 123.024 0.003 RESID 59 (L): HA 3.126 3.126 3.557 -0.431 RESID 59 (L): C 177.352 177.352 177.559 -0.207 RESID 59 (L): CA 57.659 57.659 57.927 -0.268 RESID 59 (L): CB 39.910 39.910 41.849 -1.939 RESID 59 (L): H 6.885 6.885 7.905 -1.020 RESID 60 (L): N 117.860 117.860 117.581 0.279 RESID 60 (L): HA 3.896 3.896 3.809 0.087 RESID 60 (L): C 179.669 179.669 179.177 0.492 RESID 60 (L): CA 58.138 58.138 57.763 0.375 RESID 60 (L): CB 40.632 40.632 41.241 -0.609 RESID 60 (L): H 8.078 8.078 8.287 -0.209 RESID 61 (R): N 117.382 117.382 118.752 -1.370 RESID 61 (R): HA 3.928 3.928 3.859 0.069 RESID 61 (R): C 177.752 177.752 178.024 -0.272 RESID 61 (R): CA 59.258 59.258 59.563 -0.305 RESID 61 (R): CB 30.346 30.346 30.114 0.232 RESID 61 (R): H 7.414 7.414 7.498 -0.084 RESID 62 (H): N 119.118 119.118 119.478 -0.360 RESID 62 (H): HA 4.111 4.111 4.269 -0.158 RESID 62 (H): C 176.978 176.978 177.807 -0.829 RESID 62 (H): CA 59.566 59.566 59.831 -0.265 RESID 62 (H): CB 28.558 28.558 29.917 -1.359 RESID 62 (H): H 7.360 7.360 7.632 -0.272 RESID 63 (I): N 116.662 116.662 114.729 1.933 RESID 63 (I): HA 3.669 3.669 3.568 0.101 RESID 63 (I): C 178.526 178.526 177.597 0.929 RESID 63 (I): CA 65.875 65.875 63.716 2.159 RESID 63 (I): CB 38.085 38.085 37.730 0.355 RESID 63 (I): H 8.500 8.500 8.446 0.054 RESID 64 (K): N 119.456 119.456 121.732 -2.276 RESID 64 (K): HA 4.068 4.068 4.021 0.047 RESID 64 (K): C 178.553 178.553 178.988 -0.435 RESID 64 (K): CA 58.667 58.667 58.690 -0.023 RESID 64 (K): CB 32.004 32.004 32.021 -0.017 RESID 64 (K): H 7.174 7.174 7.465 -0.291 RESID 65 (L): N 118.539 118.539 117.294 1.245 RESID 65 (L): HA 4.064 4.064 4.012 0.052 RESID 65 (L): C 178.980 178.980 178.320 0.660 RESID 65 (L): CA 56.607 56.607 56.338 0.269 RESID 65 (L): CB 40.977 40.977 41.642 -0.665 RESID 65 (L): H 7.744 7.744 7.701 0.043 RESID 66 (H): N 115.422 115.422 116.609 -1.187 RESID 66 (H): HA 4.733 4.733 4.321 0.412 RESID 66 (H): C 175.671 175.671 175.344 0.327 RESID 66 (H): CA 56.128 56.128 57.630 -1.502 RESID 66 (H): CB 28.573 28.573 30.410 -1.837 RESID 66 (H): H 7.357 7.357 7.907 -0.550 RESID 67 (S): N 115.047 115.047 110.684 4.363 RESID 67 (S): HA 4.459 4.459 4.631 -0.172 RESID 67 (S): C 175.003 175.003 173.705 1.298 RESID 67 (S): CA 59.246 59.246 57.508 1.738 RESID 67 (S): CB 63.693 63.693 65.462 -1.769 RESID 67 (S): H 7.859 7.859 7.822 0.037 RESID 68 (G): N 110.437 110.437 108.446 1.991 RESID 68 (G): C 173.812 173.812 174.102 -0.290 RESID 68 (G): CA 45.307 45.307 44.201 1.106 RESID 68 (G): H 8.281 8.281 8.305 -0.024 RESID 69 (E): N 120.321 120.321 117.118 3.203 RESID 69 (E): HA 4.280 4.280 4.136 0.144 RESID 69 (E): C 176.124 176.124 175.281 0.843 RESID 69 (E): CA 56.393 56.393 57.019 -0.626 RESID 69 (E): CB 30.396 30.396 29.117 1.279 RESID 69 (E): H 8.069 8.069 8.257 -0.188 RESID 70 (K): N 123.278 123.278 119.194 4.084 RESID 70 (K): HA 4.594 4.594 4.566 0.028 RESID 70 (K): CA 54.065 54.065 53.679 0.386 RESID 70 (K): CB 32.557 32.557 33.124 -0.568 RESID 70 (K): H 8.349 8.349 7.561 0.788 RESID 71 (P): HA 4.391 4.391 4.325 0.066 RESID 71 (P): C 176.178 176.178 176.216 -0.038 RESID 71 (P): CA 63.143 63.143 62.877 0.267 RESID 71 (P): CB 31.837 31.837 32.109 -0.272 RESID 72 (F): N 120.324 120.324 121.669 -1.345 RESID 72 (F): HA 4.606 4.606 4.421 0.185 RESID 72 (F): C 174.546 174.546 175.563 -1.017 RESID 72 (F): CA 57.543 57.543 59.542 -1.999 RESID 72 (F): CB 39.501 39.501 39.722 -0.221 RESID 72 (F): H 8.177 8.177 8.384 -0.207 N HA C CA CB H RESID 13 (N): 4.574 -0.204 0.494 1.106 1.763 -0.579 RESID 14 (G): 3.262 ----- 0.618 0.150 ----- -0.168 RESID 15 (K): -3.309 -0.199 0.912 0.082 0.879 0.170 RESID 16 (L): -2.235 -0.058 -2.128 -0.355 -2.034 0.674 RESID 17 (K): 0.029 0.822 0.805 -2.511 3.534 -0.472 RESID 18 (C): 7.685 -0.381 2.962 1.858 1.493 1.136 RESID 19 (D): 4.745 -0.365 0.016 1.958 -3.318 1.044 RESID 20 (V): 3.424 -0.452 1.096 3.651 0.084 0.726 RESID 21 (C): -8.918 0.567 0.279 -0.752 5.891 -0.513 RESID 22 (G): -5.071 ----- -0.252 0.652 ----- -0.967 RESID 23 (M): 1.144 -0.518 0.109 1.703 -0.744 0.418 RESID 24 (V): 4.265 0.438 2.053 -1.219 1.555 -0.364 RESID 25 (C): 1.499 -0.140 -1.474 -0.584 3.233 0.279 RESID 26 (I): -1.846 -0.940 -0.409 0.932 -1.466 -0.275 RESID 27 (G): 0.160 ----- ----- 0.625 ----- -1.465 RESID 28 (P): ----- -0.317 1.856 2.930 -1.224 ----- RESID 29 (N): -3.600 -0.169 0.908 4.068 0.877 -0.113 RESID 30 (V): 3.578 -0.075 1.480 0.623 0.661 -0.076 RESID 31 (L): -0.051 0.341 -1.332 0.768 -0.395 -0.085 RESID 32 (M): -1.317 -0.033 0.723 0.117 -0.340 0.499 RESID 33 (V): 0.171 0.052 1.548 -0.147 0.488 -0.344 RESID 34 (H): 1.869 -0.034 1.234 -0.194 -1.998 0.607 RESID 35 (K): 0.581 -0.224 0.043 1.603 -1.010 1.026 RESID 36 (R): 1.004 -0.007 -0.615 0.405 -0.255 -0.531 RESID 37 (S): -0.727 -0.036 -0.510 -0.294 -0.924 0.033 RESID 38 (H): -2.562 0.494 -0.091 -1.409 -0.233 -0.298 RESID 39 (T): -6.722 0.077 -0.062 -1.180 -0.030 -0.089 RESID 40 (G): 1.723 ----- 1.098 0.712 ----- 0.618 RESID 41 (E): -0.615 -0.297 -0.058 0.891 0.199 -0.010 RESID 42 (R): -0.198 -0.003 ----- -0.722 -0.061 0.078 RESID 43 (P): ----- 0.169 -0.228 1.367 0.043 ----- RESID 44 (F): -2.846 0.287 -0.507 -0.390 -0.181 -0.295 RESID 45 (H): 6.409 0.126 -1.539 0.041 -0.647 0.867 RESID 46 (C): 4.521 0.133 2.051 -0.709 0.977 0.354 RESID 47 (N): 11.893 -0.283 0.266 0.977 -2.161 0.292 RESID 48 (Q): 3.259 -0.378 -0.529 1.662 -0.985 0.352 RESID 49 (C): -1.642 0.405 -0.942 -0.702 6.019 -0.504 RESID 50 (G): 2.628 ----- 0.151 0.833 ----- -0.411 RESID 51 (A): 3.588 -0.378 -0.122 2.461 -0.806 0.544 RESID 52 (S): -4.505 0.426 -0.121 -0.234 1.672 -0.410 RESID 53 (F): -8.764 0.108 -0.723 -0.066 1.516 0.503 RESID 54 (T): -1.633 0.254 -0.458 1.269 0.638 0.453 RESID 55 (Q): -3.582 0.272 -0.586 -1.150 2.733 -0.938 RESID 56 (K): 1.596 -1.038 -0.452 -0.346 -0.387 -0.264 RESID 57 (G): -2.527 ----- 0.124 -0.042 ----- 0.266 RESID 58 (N): -2.018 -0.086 0.586 0.014 -0.405 -1.248 RESID 59 (L): 0.003 -0.431 -0.207 -0.268 -1.939 -1.020 RESID 60 (L): 0.279 0.087 0.492 0.375 -0.609 -0.209 RESID 61 (R): -1.370 0.069 -0.272 -0.305 0.232 -0.084 RESID 62 (H): -0.360 -0.158 -0.829 -0.265 -1.359 -0.272 RESID 63 (I): 1.933 0.101 0.929 2.159 0.355 0.054 RESID 64 (K): -2.276 0.047 -0.435 -0.023 -0.017 -0.291 RESID 65 (L): 1.245 0.052 0.660 0.269 -0.665 0.043 RESID 66 (H): -1.187 0.412 0.327 -1.502 -1.837 -0.550 RESID 67 (S): 4.363 -0.172 1.298 1.738 -1.769 0.037 RESID 68 (G): 1.991 ----- -0.290 1.106 ----- -0.024 RESID 69 (E): 3.203 0.144 0.843 -0.626 1.279 -0.188 RESID 70 (K): 4.084 0.028 ----- 0.386 -0.568 0.788 RESID 71 (P): ----- 0.066 -0.038 0.267 -0.272 ----- RESID 72 (F): -1.345 0.185 -1.017 -1.999 -0.221 -0.207 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 57 Average Difference: -0.342 +/- 3.751 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 61 Average Difference: 0.015 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 58 Average Difference: -0.158 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 61 Average Difference: -0.369 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.752 ppm Count: 54 Average Difference: -0.133 +/- 1.763 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 57 Average Difference: 0.025 +/- 0.562 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.902 -0.642 RESID 12 (P): C 175.377 175.377 175.406 -0.029 RESID 12 (P): CA 63.385 63.385 62.472 0.913 RESID 12 (P): CB 32.069 32.069 32.831 -0.763 RESID 13 (N): N 123.885 123.885 116.211 7.674 RESID 13 (N): HA 4.464 4.464 5.111 -0.647 RESID 13 (N): C 176.178 176.178 173.893 2.285 RESID 13 (N): CA 54.834 54.834 52.812 2.022 RESID 13 (N): CB 41.005 41.005 39.352 1.653 RESID 13 (N): H 8.001 8.001 8.892 -0.891 RESID 14 (G): N 113.831 113.831 111.118 2.713 RESID 14 (G): C 174.152 174.152 173.215 0.937 RESID 14 (G): CA 45.365 45.365 45.061 0.304 RESID 14 (G): H 8.367 8.367 8.197 0.170 RESID 15 (K): N 119.903 119.903 122.209 -2.306 RESID 15 (K): HA 4.297 4.297 4.593 -0.296 RESID 15 (K): C 176.217 176.217 176.123 0.094 RESID 15 (K): CA 56.921 56.921 56.245 0.676 RESID 15 (K): CB 32.804 32.804 32.967 -0.163 RESID 15 (K): H 8.200 8.200 8.109 0.091 RESID 16 (L): N 122.670 122.670 122.393 0.277 RESID 16 (L): HA 4.454 4.454 4.810 -0.356 RESID 16 (L): C 173.805 173.805 175.340 -1.535 RESID 16 (L): CA 55.080 55.080 53.636 1.444 RESID 16 (L): CB 41.852 41.852 43.816 -1.964 RESID 16 (L): H 8.394 8.394 8.321 0.073 RESID 17 (K): N 120.445 120.445 121.575 -1.130 RESID 17 (K): HA 4.877 4.877 4.670 0.207 RESID 17 (K): C 175.777 175.777 175.361 0.416 RESID 17 (K): CA 54.489 54.489 56.046 -1.557 RESID 17 (K): CB 35.154 35.154 33.798 1.356 RESID 17 (K): H 8.026 8.026 8.429 -0.403 RESID 18 (C): N 127.176 127.176 123.085 4.091 RESID 18 (C): HA 4.227 4.227 4.869 -0.642 RESID 18 (C): C 176.551 176.551 173.740 2.811 RESID 18 (C): CA 60.677 60.677 57.872 2.805 RESID 18 (C): CB 29.821 29.821 29.178 0.643 RESID 18 (C): H 9.071 9.071 8.715 0.356 RESID 19 (D): N 130.419 130.419 123.446 6.973 RESID 19 (D): HA 4.364 4.364 4.814 -0.450 RESID 19 (D): C 175.433 175.433 174.265 1.168 RESID 19 (D): CA 55.671 55.671 53.903 1.768 RESID 19 (D): CB 39.613 39.613 42.160 -2.546 RESID 19 (D): H 9.137 9.137 8.332 0.805 RESID 20 (V): N 123.067 123.067 119.184 3.883 RESID 20 (V): HA 3.822 3.822 4.342 -0.520 RESID 20 (V): C 177.009 177.009 174.036 2.973 RESID 20 (V): CA 65.362 65.362 61.590 3.772 RESID 20 (V): CB 32.970 32.970 33.798 -0.828 RESID 20 (V): H 9.022 9.022 8.311 0.711 RESID 21 (C): N 115.484 115.484 124.089 -8.605 RESID 21 (C): HA 5.115 5.115 4.871 0.244 RESID 21 (C): C 176.178 176.178 174.468 1.710 RESID 21 (C): CA 58.067 58.067 58.075 -0.008 RESID 21 (C): CB 33.096 33.096 30.007 3.089 RESID 21 (C): H 8.092 8.092 8.629 -0.537 RESID 22 (G): N 113.222 113.222 111.850 1.372 RESID 22 (G): C 173.028 173.028 173.623 -0.595 RESID 22 (G): CA 45.741 45.741 44.993 0.748 RESID 22 (G): H 7.931 7.931 8.347 -0.416 RESID 23 (M): N 122.930 122.930 118.817 4.113 RESID 23 (M): HA 4.075 4.075 5.020 -0.945 RESID 23 (M): C 174.950 174.950 174.883 0.067 RESID 23 (M): CA 57.226 57.226 54.511 2.716 RESID 23 (M): CB 33.750 33.750 35.751 -2.001 RESID 23 (M): H 8.276 8.276 8.526 -0.250 RESID 24 (V): N 126.800 126.800 120.209 6.591 RESID 24 (V): HA 4.330 4.330 4.464 -0.134 RESID 24 (V): C 176.124 176.124 173.998 2.126 RESID 24 (V): CA 62.581 62.581 61.902 0.679 RESID 24 (V): CB 31.843 31.843 33.703 -1.860 RESID 24 (V): H 8.466 8.466 8.459 0.007 RESID 25 (C): N 125.377 125.377 126.808 -1.431 RESID 25 (C): HA 4.729 4.729 4.887 -0.158 RESID 25 (C): C 173.829 173.829 174.367 -0.538 RESID 25 (C): CA 57.510 57.510 58.507 -0.997 RESID 25 (C): CB 31.649 31.649 28.855 2.793 RESID 25 (C): H 8.720 8.720 8.368 0.352 RESID 26 (I): N 119.435 119.435 124.638 -5.203 RESID 26 (I): HA 4.170 4.170 4.455 -0.285 RESID 26 (I): C 175.334 175.334 175.983 -0.649 RESID 26 (I): CA 61.946 61.946 61.245 0.701 RESID 26 (I): CB 37.870 37.870 38.633 -0.763 RESID 26 (I): H 8.407 8.407 8.241 0.166 RESID 27 (G): N 109.455 109.455 110.562 -1.107 RESID 27 (G): CA 44.598 44.598 44.550 0.048 RESID 27 (G): H 7.444 7.444 8.538 -1.094 RESID 28 (P): HA 4.180 4.180 4.485 -0.305 RESID 28 (P): C 178.526 178.526 176.551 1.975 RESID 28 (P): CA 65.014 65.014 62.313 2.701 RESID 28 (P): CB 31.748 31.748 32.785 -1.037 RESID 29 (N): N 118.871 118.871 121.815 -2.944 RESID 29 (N): HA 4.574 4.574 4.738 -0.164 RESID 29 (N): C 176.925 176.925 176.763 0.162 RESID 29 (N): CA 56.454 56.454 52.378 4.076 RESID 29 (N): CB 37.481 37.481 37.702 -0.221 RESID 29 (N): H 8.722 8.722 8.629 0.093 RESID 30 (V): N 120.904 120.904 119.857 1.047 RESID 30 (V): HA 3.717 3.717 3.852 -0.135 RESID 30 (V): C 178.526 178.526 176.914 1.612 RESID 30 (V): CA 65.881 65.881 64.448 1.433 RESID 30 (V): CB 31.840 31.840 31.928 -0.088 RESID 30 (V): H 7.475 7.475 7.870 -0.395 RESID 31 (L): N 120.665 120.665 122.176 -1.511 RESID 31 (L): HA 4.467 4.467 3.977 0.490 RESID 31 (L): C 177.379 177.379 178.388 -1.009 RESID 31 (L): CA 58.102 58.102 57.591 0.511 RESID 31 (L): CB 41.367 41.367 41.800 -0.433 RESID 31 (L): H 7.853 7.853 7.899 -0.046 RESID 32 (M): N 117.671 117.671 117.635 0.036 RESID 32 (M): HA 4.099 4.099 4.166 -0.067 RESID 32 (M): C 178.927 178.927 177.806 1.121 RESID 32 (M): CA 59.015 59.015 58.134 0.881 RESID 32 (M): CB 32.105 32.105 31.958 0.147 RESID 32 (M): H 7.974 7.974 7.916 0.058 RESID 33 (V): N 119.384 119.384 118.221 1.163 RESID 33 (V): HA 3.542 3.542 3.547 -0.005 RESID 33 (V): C 179.275 179.275 177.827 1.448 RESID 33 (V): CA 66.653 66.653 66.537 0.116 RESID 33 (V): CB 31.815 31.815 31.435 0.380 RESID 33 (V): H 7.747 7.747 7.327 0.420 RESID 34 (H): N 120.938 120.938 118.855 2.083 RESID 34 (H): HA 4.220 4.220 4.171 0.049 RESID 34 (H): C 178.486 178.486 176.901 1.585 RESID 34 (H): CA 59.798 59.798 59.899 -0.101 RESID 34 (H): CB 28.036 28.036 29.913 -1.877 RESID 34 (H): H 8.664 8.664 8.025 0.639 RESID 35 (K): N 119.725 119.725 118.396 1.329 RESID 35 (K): HA 3.716 3.716 4.096 -0.380 RESID 35 (K): C 178.526 178.526 179.332 -0.806 RESID 35 (K): CA 60.666 60.666 59.211 1.455 RESID 35 (K): CB 31.428 31.428 32.657 -1.229 RESID 35 (K): H 9.034 9.034 8.203 0.831 RESID 36 (R): N 118.491 118.491 119.341 -0.850 RESID 36 (R): HA 4.149 4.149 4.146 0.003 RESID 36 (R): C 177.752 177.752 178.850 -1.098 RESID 36 (R): CA 58.107 58.107 58.033 0.074 RESID 36 (R): CB 29.714 29.714 29.396 0.318 RESID 36 (R): H 7.458 7.458 7.858 -0.400 RESID 37 (S): N 113.811 113.811 114.427 -0.616 RESID 37 (S): HA 4.202 4.202 4.238 -0.036 RESID 37 (S): C 174.576 174.576 174.219 0.357 RESID 37 (S): CA 60.412 60.412 61.422 -1.010 RESID 37 (S): CB 62.129 62.129 63.081 -0.952 RESID 37 (S): H 7.771 7.771 8.090 -0.319 RESID 38 (H): N 118.829 118.829 115.962 2.867 RESID 38 (H): HA 4.994 4.994 4.734 0.260 RESID 38 (H): C 174.977 174.977 175.387 -0.410 RESID 38 (H): CA 54.798 54.798 55.724 -0.926 RESID 38 (H): CB 28.317 28.317 31.463 -3.146 RESID 38 (H): H 7.265 7.265 7.537 -0.272 RESID 39 (T): N 113.289 113.289 114.863 -1.574 RESID 39 (T): HA 4.353 4.353 4.170 0.183 RESID 39 (T): C 174.977 174.977 175.050 -0.073 RESID 39 (T): CA 62.252 62.252 63.826 -1.574 RESID 39 (T): CB 69.773 69.773 69.301 0.472 RESID 39 (T): H 7.814 7.814 7.682 0.132 RESID 40 (G): N 110.879 110.879 109.282 1.597 RESID 40 (G): C 173.802 173.802 172.684 1.118 RESID 40 (G): CA 45.173 45.173 45.152 0.021 RESID 40 (G): H 8.425 8.425 7.772 0.653 RESID 41 (E): N 120.081 120.081 124.118 -4.037 RESID 41 (E): HA 4.222 4.222 4.281 -0.059 RESID 41 (E): C 176.151 176.151 176.012 0.139 RESID 41 (E): CA 56.710 56.710 56.230 0.480 RESID 41 (E): CB 30.550 30.550 30.374 0.176 RESID 41 (E): H 8.127 8.127 8.382 -0.255 RESID 42 (R): N 121.379 121.379 127.678 -6.299 RESID 42 (R): HA 4.530 4.530 4.503 0.027 RESID 42 (R): CA 53.378 53.378 54.206 -0.828 RESID 42 (R): CB 30.025 30.025 29.535 0.490 RESID 42 (R): H 8.370 8.370 8.230 0.140 RESID 43 (P): HA 4.260 4.260 4.046 0.214 RESID 43 (P): C 176.151 176.151 175.366 0.785 RESID 43 (P): CA 63.652 63.652 62.202 1.450 RESID 43 (P): CB 32.069 32.069 32.326 -0.257 RESID 44 (F): N 116.589 116.589 116.836 -0.247 RESID 44 (F): HA 4.845 4.845 4.389 0.456 RESID 44 (F): C 174.603 174.603 175.627 -1.024 RESID 44 (F): CA 57.080 57.080 58.592 -1.512 RESID 44 (F): CB 39.654 39.654 39.533 0.121 RESID 44 (F): H 7.659 7.659 7.574 0.085 RESID 45 (H): N 121.791 121.791 121.821 -0.030 RESID 45 (H): HA 5.291 5.291 4.798 0.493 RESID 45 (H): C 172.655 172.655 174.220 -1.565 RESID 45 (H): CA 54.560 54.560 55.225 -0.665 RESID 45 (H): CB 31.774 31.774 32.824 -1.050 RESID 45 (H): H 9.070 9.070 8.390 0.680 RESID 46 (C): N 125.392 125.392 126.062 -0.670 RESID 46 (C): HA 4.542 4.542 4.786 -0.244 RESID 46 (C): C 176.525 176.525 175.304 1.221 RESID 46 (C): CA 59.233 59.233 57.455 1.778 RESID 46 (C): CB 29.948 29.948 28.071 1.877 RESID 46 (C): H 9.189 9.189 8.641 0.548 RESID 47 (N): N 128.827 128.827 125.989 2.838 RESID 47 (N): HA 4.697 4.697 4.554 0.143 RESID 47 (N): C 175.433 175.433 176.239 -0.806 RESID 47 (N): CA 54.982 54.982 55.587 -0.605 RESID 47 (N): CB 38.237 38.237 38.629 -0.392 RESID 47 (N): H 9.302 9.302 9.090 0.212 RESID 48 (Q): N 120.952 120.952 119.532 1.420 RESID 48 (Q): HA 4.307 4.307 4.509 -0.202 RESID 48 (Q): C 176.151 176.151 175.903 0.248 RESID 48 (Q): CA 57.832 57.832 55.777 2.055 RESID 48 (Q): CB 29.163 29.163 26.905 2.258 RESID 48 (Q): H 9.139 9.139 8.692 0.447 RESID 49 (C): N 116.176 116.176 114.926 1.250 RESID 49 (C): HA 5.149 5.149 4.688 0.461 RESID 49 (C): C 175.430 175.430 175.215 0.215 RESID 49 (C): CA 58.349 58.349 59.332 -0.983 RESID 49 (C): CB 32.264 32.264 29.345 2.920 RESID 49 (C): H 8.117 8.117 8.316 -0.199 RESID 50 (G): N 111.724 111.724 111.521 0.203 RESID 50 (G): C 173.758 173.758 173.404 0.354 RESID 50 (G): CA 45.891 45.891 45.435 0.456 RESID 50 (G): H 8.142 8.142 8.286 -0.144 RESID 51 (A): N 126.041 126.041 122.969 3.072 RESID 51 (A): HA 4.087 4.087 4.467 -0.380 RESID 51 (A): C 175.350 175.350 175.809 -0.459 RESID 51 (A): CA 53.505 53.505 50.392 3.113 RESID 51 (A): CB 19.611 19.611 19.797 -0.186 RESID 51 (A): H 8.420 8.420 7.518 0.902 RESID 52 (S): N 113.511 113.511 120.422 -6.911 RESID 52 (S): HA 5.255 5.255 4.952 0.303 RESID 52 (S): C 173.002 173.002 173.422 -0.420 RESID 52 (S): CA 56.680 56.680 57.419 -0.739 RESID 52 (S): CB 65.958 65.958 64.089 1.869 RESID 52 (S): H 7.829 7.829 8.197 -0.368 RESID 53 (F): N 117.376 117.376 123.176 -5.800 RESID 53 (F): HA 4.878 4.878 4.736 0.142 RESID 53 (F): C 174.977 174.977 176.155 -1.178 RESID 53 (F): CA 57.556 57.556 57.409 0.147 RESID 53 (F): CB 43.874 43.874 42.369 1.505 RESID 53 (F): H 8.802 8.802 8.649 0.153 RESID 54 (T): N 114.290 114.290 115.231 -0.941 RESID 54 (T): HA 4.553 4.553 4.454 0.099 RESID 54 (T): C 174.229 174.229 174.624 -0.395 RESID 54 (T): CA 63.789 63.789 62.643 1.146 RESID 54 (T): CB 69.491 69.491 69.402 0.089 RESID 54 (T): H 9.129 9.129 8.602 0.527 RESID 55 (Q): N 117.684 117.684 121.084 -3.400 RESID 55 (Q): HA 4.784 4.784 4.551 0.233 RESID 55 (Q): C 176.124 176.124 175.884 0.240 RESID 55 (Q): CA 54.065 54.065 54.336 -0.271 RESID 55 (Q): CB 31.444 31.444 29.780 1.664 RESID 55 (Q): H 7.563 7.563 8.102 -0.539 RESID 56 (K): N 127.497 127.497 125.149 2.348 RESID 56 (K): HA 2.791 2.791 2.860 -0.069 RESID 56 (K): C 178.179 178.179 177.772 0.407 RESID 56 (K): CA 59.297 59.297 58.641 0.656 RESID 56 (K): CB 31.734 31.734 31.426 0.308 RESID 56 (K): H 8.680 8.680 8.608 0.072 RESID 57 (G): N 105.111 105.111 107.211 -2.100 RESID 57 (G): C 176.204 176.204 176.173 0.031 RESID 57 (G): CA 47.070 47.070 47.068 0.002 RESID 57 (G): H 8.900 8.900 8.465 0.435 RESID 58 (N): N 117.732 117.732 119.854 -2.122 RESID 58 (N): HA 4.448 4.448 4.279 0.169 RESID 58 (N): C 177.325 177.325 176.862 0.463 RESID 58 (N): CA 54.912 54.912 55.499 -0.588 RESID 58 (N): CB 37.462 37.462 37.540 -0.078 RESID 58 (N): H 6.958 6.958 7.232 -0.274 RESID 59 (L): N 123.027 123.027 121.544 1.483 RESID 59 (L): HA 3.126 3.126 3.728 -0.602 RESID 59 (L): C 177.352 177.352 177.874 -0.522 RESID 59 (L): CA 57.659 57.659 57.193 0.466 RESID 59 (L): CB 39.910 39.910 41.825 -1.915 RESID 59 (L): H 6.885 6.885 6.979 -0.094 RESID 60 (L): N 117.860 117.860 118.563 -0.703 RESID 60 (L): HA 3.896 3.896 3.905 -0.009 RESID 60 (L): C 179.669 179.669 179.176 0.493 RESID 60 (L): CA 58.138 58.138 57.618 0.520 RESID 60 (L): CB 40.632 40.632 41.445 -0.813 RESID 60 (L): H 8.078 8.078 8.045 0.033 RESID 61 (R): N 117.382 117.382 117.066 0.316 RESID 61 (R): HA 3.928 3.928 4.167 -0.239 RESID 61 (R): C 177.752 177.752 178.462 -0.710 RESID 61 (R): CA 59.258 59.258 57.686 1.572 RESID 61 (R): CB 30.346 30.346 29.706 0.640 RESID 61 (R): H 7.414 7.414 7.945 -0.531 RESID 62 (H): N 119.118 119.118 120.116 -0.998 RESID 62 (H): HA 4.111 4.111 4.438 -0.327 RESID 62 (H): C 176.978 176.978 178.148 -1.170 RESID 62 (H): CA 59.566 59.566 59.622 -0.056 RESID 62 (H): CB 28.558 28.558 30.032 -1.474 RESID 62 (H): H 7.360 7.360 7.537 -0.177 RESID 63 (I): N 116.662 116.662 115.929 0.733 RESID 63 (I): HA 3.669 3.669 4.007 -0.338 RESID 63 (I): C 178.526 178.526 176.806 1.720 RESID 63 (I): CA 65.875 65.875 64.188 1.687 RESID 63 (I): CB 38.085 38.085 37.844 0.240 RESID 63 (I): H 8.500 8.500 8.008 0.492 RESID 64 (K): N 119.456 119.456 119.782 -0.326 RESID 64 (K): HA 4.068 4.068 4.098 -0.030 RESID 64 (K): C 178.553 178.553 178.928 -0.375 RESID 64 (K): CA 58.667 58.667 59.137 -0.470 RESID 64 (K): CB 32.004 32.004 31.958 0.046 RESID 64 (K): H 7.174 7.174 7.670 -0.496 RESID 65 (L): N 118.539 118.539 119.299 -0.760 RESID 65 (L): HA 4.064 4.064 4.249 -0.185 RESID 65 (L): C 178.980 178.980 179.177 -0.197 RESID 65 (L): CA 56.607 56.607 57.329 -0.722 RESID 65 (L): CB 40.977 40.977 41.598 -0.621 RESID 65 (L): H 7.744 7.744 7.480 0.264 RESID 66 (H): N 115.422 115.422 116.740 -1.318 RESID 66 (H): HA 4.733 4.733 4.353 0.380 RESID 66 (H): C 175.671 175.671 176.173 -0.502 RESID 66 (H): CA 56.128 56.128 58.741 -2.613 RESID 66 (H): CB 28.573 28.573 29.984 -1.411 RESID 66 (H): H 7.357 7.357 7.723 -0.366 RESID 67 (S): N 115.047 115.047 112.080 2.967 RESID 67 (S): HA 4.459 4.459 4.516 -0.057 RESID 67 (S): C 175.003 175.003 174.317 0.686 RESID 67 (S): CA 59.246 59.246 58.408 0.838 RESID 67 (S): CB 63.693 63.693 63.920 -0.227 RESID 67 (S): H 7.859 7.859 7.726 0.133 RESID 68 (G): N 110.437 110.437 109.050 1.387 RESID 68 (G): C 173.812 173.812 172.643 1.169 RESID 68 (G): CA 45.307 45.307 44.573 0.734 RESID 68 (G): H 8.281 8.281 7.456 0.825 RESID 69 (E): N 120.321 120.321 123.692 -3.371 RESID 69 (E): HA 4.280 4.280 4.411 -0.131 RESID 69 (E): C 176.124 176.124 176.009 0.115 RESID 69 (E): CA 56.393 56.393 55.641 0.752 RESID 69 (E): CB 30.396 30.396 28.817 1.579 RESID 69 (E): H 8.069 8.069 8.559 -0.490 RESID 70 (K): N 123.278 123.278 126.803 -3.525 RESID 70 (K): HA 4.594 4.594 4.724 -0.130 RESID 70 (K): CA 54.065 54.065 53.191 0.874 RESID 70 (K): CB 32.557 32.557 33.268 -0.711 RESID 70 (K): H 8.349 8.349 7.672 0.677 RESID 71 (P): HA 4.391 4.391 4.305 0.086 RESID 71 (P): C 176.178 176.178 175.691 0.487 RESID 71 (P): CA 63.143 63.143 64.204 -1.060 RESID 71 (P): CB 31.837 31.837 31.326 0.510 RESID 72 (F): N 120.324 120.324 124.774 -4.450 RESID 72 (F): HA 4.606 4.606 4.640 -0.034 RESID 72 (F): C 174.546 174.546 175.195 -0.649 RESID 72 (F): CA 57.543 57.543 58.278 -0.735 RESID 72 (F): CB 39.501 39.501 40.962 -1.461 RESID 72 (F): H 8.177 8.177 8.599 -0.422 N HA C CA CB H RESID 13 (N): 7.674 -0.647 2.285 2.022 1.653 -0.891 RESID 14 (G): 2.713 ----- 0.937 0.304 ----- 0.170 RESID 15 (K): -2.306 -0.296 0.094 0.676 -0.163 0.091 RESID 16 (L): 0.277 -0.356 -1.535 1.444 -1.964 0.073 RESID 17 (K): -1.130 0.207 0.416 -1.557 1.356 -0.403 RESID 18 (C): 4.091 -0.642 2.811 2.805 0.643 0.356 RESID 19 (D): 6.973 -0.450 1.168 1.768 -2.546 0.805 RESID 20 (V): 3.883 -0.520 2.973 3.772 -0.828 0.711 RESID 21 (C): -8.605 0.244 1.710 -0.008 3.089 -0.537 RESID 22 (G): 1.372 ----- -0.595 0.748 ----- -0.416 RESID 23 (M): 4.113 -0.945 0.067 2.716 -2.001 -0.250 RESID 24 (V): 6.591 -0.134 2.126 0.679 -1.860 0.007 RESID 25 (C): -1.431 -0.158 -0.538 -0.997 2.793 0.352 RESID 26 (I): -5.203 -0.285 -0.649 0.701 -0.763 0.166 RESID 27 (G): -1.107 ----- ----- 0.048 ----- -1.094 RESID 28 (P): ----- -0.305 1.975 2.701 -1.037 ----- RESID 29 (N): -2.944 -0.164 0.162 4.076 -0.221 0.093 RESID 30 (V): 1.047 -0.135 1.612 1.433 -0.088 -0.395 RESID 31 (L): -1.511 0.490 -1.009 0.511 -0.433 -0.046 RESID 32 (M): 0.036 -0.067 1.121 0.881 0.147 0.058 RESID 33 (V): 1.163 -0.005 1.448 0.116 0.380 0.420 RESID 34 (H): 2.083 0.049 1.585 -0.101 -1.877 0.639 RESID 35 (K): 1.329 -0.380 -0.806 1.455 -1.229 0.831 RESID 36 (R): -0.850 0.003 -1.098 0.074 0.318 -0.400 RESID 37 (S): -0.616 -0.036 0.357 -1.010 -0.952 -0.319 RESID 38 (H): 2.867 0.260 -0.410 -0.926 -3.146 -0.272 RESID 39 (T): -1.574 0.183 -0.073 -1.574 0.472 0.132 RESID 40 (G): 1.597 ----- 1.118 0.021 ----- 0.653 RESID 41 (E): -4.037 -0.059 0.139 0.480 0.176 -0.255 RESID 42 (R): -6.299 0.027 ----- -0.828 0.490 0.140 RESID 43 (P): ----- 0.214 0.785 1.450 -0.257 ----- RESID 44 (F): -0.247 0.456 -1.024 -1.512 0.121 0.085 RESID 45 (H): -0.030 0.493 -1.565 -0.665 -1.050 0.680 RESID 46 (C): -0.670 -0.244 1.221 1.778 1.877 0.548 RESID 47 (N): 2.838 0.143 -0.806 -0.605 -0.392 0.212 RESID 48 (Q): 1.420 -0.202 0.248 2.055 2.258 0.447 RESID 49 (C): 1.250 0.461 0.215 -0.983 2.920 -0.199 RESID 50 (G): 0.203 ----- 0.354 0.456 ----- -0.144 RESID 51 (A): 3.072 -0.380 -0.459 3.113 -0.186 0.902 RESID 52 (S): -6.911 0.303 -0.420 -0.739 1.869 -0.368 RESID 53 (F): -5.800 0.142 -1.178 0.147 1.505 0.153 RESID 54 (T): -0.941 0.099 -0.395 1.146 0.089 0.527 RESID 55 (Q): -3.400 0.233 0.240 -0.271 1.664 -0.539 RESID 56 (K): 2.348 -0.069 0.407 0.656 0.308 0.072 RESID 57 (G): -2.100 ----- 0.031 0.002 ----- 0.435 RESID 58 (N): -2.122 0.169 0.463 -0.588 -0.078 -0.274 RESID 59 (L): 1.483 -0.602 -0.522 0.466 -1.915 -0.094 RESID 60 (L): -0.703 -0.009 0.493 0.520 -0.813 0.033 RESID 61 (R): 0.316 -0.239 -0.710 1.572 0.640 -0.531 RESID 62 (H): -0.998 -0.327 -1.170 -0.056 -1.474 -0.177 RESID 63 (I): 0.733 -0.338 1.720 1.687 0.240 0.492 RESID 64 (K): -0.326 -0.030 -0.375 -0.470 0.046 -0.496 RESID 65 (L): -0.760 -0.185 -0.197 -0.722 -0.621 0.264 RESID 66 (H): -1.318 0.380 -0.502 -2.613 -1.411 -0.366 RESID 67 (S): 2.967 -0.057 0.686 0.838 -0.227 0.133 RESID 68 (G): 1.387 ----- 1.169 0.734 ----- 0.825 RESID 69 (E): -3.371 -0.131 0.115 0.752 1.579 -0.490 RESID 70 (K): -3.525 -0.130 ----- 0.874 -0.711 0.677 RESID 71 (P): ----- 0.086 0.487 -1.060 0.510 ----- RESID 72 (F): -4.450 -0.034 -0.649 -0.735 -1.461 -0.422 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 57 Average Difference: 0.166 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 61 Average Difference: 0.059 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 58 Average Difference: -0.276 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 61 Average Difference: -0.501 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 54 Average Difference: 0.062 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 57 Average Difference: -0.049 +/- 0.459 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.635 -0.375 RESID 12 (P): C 175.377 175.377 175.030 0.347 RESID 12 (P): CA 63.385 63.385 63.123 0.262 RESID 12 (P): CB 32.069 32.069 32.065 0.004 RESID 13 (N): N 123.885 123.885 114.719 9.166 RESID 13 (N): HA 4.464 4.464 5.312 -0.848 RESID 13 (N): C 176.178 176.178 173.784 2.394 RESID 13 (N): CA 54.834 54.834 52.339 2.495 RESID 13 (N): CB 41.005 41.005 40.366 0.639 RESID 13 (N): H 8.001 8.001 8.974 -0.973 RESID 14 (G): N 113.831 113.831 109.016 4.815 RESID 14 (G): C 174.152 174.152 172.990 1.162 RESID 14 (G): CA 45.365 45.365 45.068 0.297 RESID 14 (G): H 8.367 8.367 8.829 -0.462 RESID 15 (K): N 119.903 119.903 121.305 -1.402 RESID 15 (K): HA 4.297 4.297 4.793 -0.496 RESID 15 (K): C 176.217 176.217 175.685 0.532 RESID 15 (K): CA 56.921 56.921 55.254 1.667 RESID 15 (K): CB 32.804 32.804 33.979 -1.175 RESID 15 (K): H 8.200 8.200 8.167 0.033 RESID 16 (L): N 122.670 122.670 122.459 0.211 RESID 16 (L): HA 4.454 4.454 4.668 -0.214 RESID 16 (L): C 173.805 173.805 176.213 -2.408 RESID 16 (L): CA 55.080 55.080 54.265 0.815 RESID 16 (L): CB 41.852 41.852 43.821 -1.969 RESID 16 (L): H 8.394 8.394 8.464 -0.070 RESID 17 (K): N 120.445 120.445 122.007 -1.562 RESID 17 (K): HA 4.877 4.877 4.591 0.286 RESID 17 (K): C 175.777 175.777 176.000 -0.223 RESID 17 (K): CA 54.489 54.489 55.771 -1.282 RESID 17 (K): CB 35.154 35.154 33.463 1.691 RESID 17 (K): H 8.026 8.026 8.327 -0.301 RESID 18 (C): N 127.176 127.176 123.692 3.484 RESID 18 (C): HA 4.227 4.227 4.703 -0.476 RESID 18 (C): C 176.551 176.551 174.676 1.875 RESID 18 (C): CA 60.677 60.677 57.457 3.220 RESID 18 (C): CB 29.821 29.821 28.038 1.783 RESID 18 (C): H 9.071 9.071 8.679 0.392 RESID 19 (D): N 130.419 130.419 125.613 4.806 RESID 19 (D): HA 4.364 4.364 4.660 -0.296 RESID 19 (D): C 175.433 175.433 175.476 -0.043 RESID 19 (D): CA 55.671 55.671 53.455 2.216 RESID 19 (D): CB 39.613 39.613 41.447 -1.834 RESID 19 (D): H 9.137 9.137 8.550 0.587 RESID 20 (V): N 123.067 123.067 121.433 1.634 RESID 20 (V): HA 3.822 3.822 4.180 -0.358 RESID 20 (V): C 177.009 177.009 175.995 1.014 RESID 20 (V): CA 65.362 65.362 61.649 3.713 RESID 20 (V): CB 32.970 32.970 32.901 0.069 RESID 20 (V): H 9.022 9.022 8.292 0.730 RESID 21 (C): N 115.484 115.484 126.062 -10.578 RESID 21 (C): HA 5.115 5.115 4.690 0.425 RESID 21 (C): C 176.178 176.178 174.763 1.415 RESID 21 (C): CA 58.067 58.067 59.028 -0.961 RESID 21 (C): CB 33.096 33.096 28.497 4.599 RESID 21 (C): H 8.092 8.092 8.388 -0.296 RESID 22 (G): N 113.222 113.222 114.265 -1.043 RESID 22 (G): C 173.028 173.028 173.218 -0.190 RESID 22 (G): CA 45.741 45.741 44.772 0.969 RESID 22 (G): H 7.931 7.931 8.165 -0.234 RESID 23 (M): N 122.930 122.930 121.815 1.115 RESID 23 (M): HA 4.075 4.075 4.795 -0.720 RESID 23 (M): C 174.950 174.950 175.437 -0.487 RESID 23 (M): CA 57.226 57.226 55.281 1.945 RESID 23 (M): CB 33.750 33.750 33.983 -0.233 RESID 23 (M): H 8.276 8.276 8.323 -0.047 RESID 24 (V): N 126.800 126.800 123.002 3.798 RESID 24 (V): HA 4.330 4.330 4.525 -0.195 RESID 24 (V): C 176.124 176.124 175.167 0.957 RESID 24 (V): CA 62.581 62.581 61.433 1.148 RESID 24 (V): CB 31.843 31.843 32.967 -1.124 RESID 24 (V): H 8.466 8.466 8.508 -0.042 RESID 25 (C): N 125.377 125.377 120.525 4.852 RESID 25 (C): HA 4.729 4.729 5.032 -0.303 RESID 25 (C): C 173.829 173.829 173.958 -0.129 RESID 25 (C): CA 57.510 57.510 58.455 -0.945 RESID 25 (C): CB 31.649 31.649 30.084 1.565 RESID 25 (C): H 8.720 8.720 8.619 0.101 RESID 26 (I): N 119.435 119.435 119.358 0.077 RESID 26 (I): HA 4.170 4.170 5.119 -0.949 RESID 26 (I): C 175.334 175.334 175.103 0.231 RESID 26 (I): CA 61.946 61.946 60.375 1.571 RESID 26 (I): CB 37.870 37.870 40.394 -2.524 RESID 26 (I): H 8.407 8.407 8.746 -0.339 RESID 27 (G): N 109.455 109.455 111.196 -1.741 RESID 27 (G): CA 44.598 44.598 44.820 -0.222 RESID 27 (G): H 7.444 7.444 8.485 -1.041 RESID 28 (P): HA 4.180 4.180 4.507 -0.327 RESID 28 (P): C 178.526 178.526 176.918 1.608 RESID 28 (P): CA 65.014 65.014 62.230 2.784 RESID 28 (P): CB 31.748 31.748 32.842 -1.093 RESID 29 (N): N 118.871 118.871 120.434 -1.563 RESID 29 (N): HA 4.574 4.574 4.790 -0.216 RESID 29 (N): C 176.925 176.925 176.687 0.238 RESID 29 (N): CA 56.454 56.454 52.714 3.740 RESID 29 (N): CB 37.481 37.481 37.168 0.313 RESID 29 (N): H 8.722 8.722 8.681 0.041 RESID 30 (V): N 120.904 120.904 117.903 3.001 RESID 30 (V): HA 3.717 3.717 3.743 -0.026 RESID 30 (V): C 178.526 178.526 176.993 1.533 RESID 30 (V): CA 65.881 65.881 65.644 0.237 RESID 30 (V): CB 31.840 31.840 31.959 -0.119 RESID 30 (V): H 7.475 7.475 7.547 -0.072 RESID 31 (L): N 120.665 120.665 119.839 0.826 RESID 31 (L): HA 4.467 4.467 4.067 0.400 RESID 31 (L): C 177.379 177.379 179.017 -1.638 RESID 31 (L): CA 58.102 58.102 58.234 -0.132 RESID 31 (L): CB 41.367 41.367 41.453 -0.086 RESID 31 (L): H 7.853 7.853 7.872 -0.019 RESID 32 (M): N 117.671 117.671 117.767 -0.096 RESID 32 (M): HA 4.099 4.099 4.161 -0.062 RESID 32 (M): C 178.927 178.927 178.734 0.193 RESID 32 (M): CA 59.015 59.015 59.188 -0.173 RESID 32 (M): CB 32.105 32.105 32.423 -0.318 RESID 32 (M): H 7.974 7.974 7.528 0.446 RESID 33 (V): N 119.384 119.384 119.087 0.297 RESID 33 (V): HA 3.542 3.542 3.587 -0.045 RESID 33 (V): C 179.275 179.275 177.850 1.425 RESID 33 (V): CA 66.653 66.653 66.595 0.058 RESID 33 (V): CB 31.815 31.815 31.412 0.404 RESID 33 (V): H 7.747 7.747 8.242 -0.495 RESID 34 (H): N 120.938 120.938 119.811 1.127 RESID 34 (H): HA 4.220 4.220 4.345 -0.125 RESID 34 (H): C 178.486 178.486 177.320 1.166 RESID 34 (H): CA 59.798 59.798 59.757 0.041 RESID 34 (H): CB 28.036 28.036 30.148 -2.112 RESID 34 (H): H 8.664 8.664 7.853 0.811 RESID 35 (K): N 119.725 119.725 119.370 0.355 RESID 35 (K): HA 3.716 3.716 4.076 -0.360 RESID 35 (K): C 178.526 178.526 178.585 -0.059 RESID 35 (K): CA 60.666 60.666 59.535 1.131 RESID 35 (K): CB 31.428 31.428 32.474 -1.046 RESID 35 (K): H 9.034 9.034 8.227 0.807 RESID 36 (R): N 118.491 118.491 119.852 -1.361 RESID 36 (R): HA 4.149 4.149 4.135 0.014 RESID 36 (R): C 177.752 177.752 178.429 -0.677 RESID 36 (R): CA 58.107 58.107 58.606 -0.499 RESID 36 (R): CB 29.714 29.714 30.043 -0.329 RESID 36 (R): H 7.458 7.458 8.133 -0.675 RESID 37 (S): N 113.811 113.811 113.316 0.495 RESID 37 (S): HA 4.202 4.202 4.261 -0.059 RESID 37 (S): C 174.576 174.576 175.963 -1.387 RESID 37 (S): CA 60.412 60.412 60.746 -0.334 RESID 37 (S): CB 62.129 62.129 62.623 -0.494 RESID 37 (S): H 7.771 7.771 8.055 -0.284 RESID 38 (H): N 118.829 118.829 120.784 -1.955 RESID 38 (H): HA 4.994 4.994 4.494 0.500 RESID 38 (H): C 174.977 174.977 176.032 -1.055 RESID 38 (H): CA 54.798 54.798 58.852 -4.054 RESID 38 (H): CB 28.317 28.317 30.678 -2.361 RESID 38 (H): H 7.265 7.265 7.737 -0.472 RESID 39 (T): N 113.289 113.289 106.424 6.865 RESID 39 (T): HA 4.353 4.353 4.540 -0.187 RESID 39 (T): C 174.977 174.977 175.233 -0.256 RESID 39 (T): CA 62.252 62.252 62.837 -0.585 RESID 39 (T): CB 69.773 69.773 70.509 -0.736 RESID 39 (T): H 7.814 7.814 8.380 -0.566 RESID 40 (G): N 110.879 110.879 111.489 -0.610 RESID 40 (G): C 173.802 173.802 173.491 0.311 RESID 40 (G): CA 45.173 45.173 45.036 0.137 RESID 40 (G): H 8.425 8.425 8.387 0.038 RESID 41 (E): N 120.081 120.081 119.528 0.553 RESID 41 (E): HA 4.222 4.222 4.480 -0.258 RESID 41 (E): C 176.151 176.151 176.217 -0.066 RESID 41 (E): CA 56.710 56.710 54.946 1.764 RESID 41 (E): CB 30.550 30.550 31.195 -0.645 RESID 41 (E): H 8.127 8.127 7.938 0.189 RESID 42 (R): N 121.379 121.379 123.935 -2.556 RESID 42 (R): HA 4.530 4.530 4.264 0.266 RESID 42 (R): CA 53.378 53.378 54.442 -1.064 RESID 42 (R): CB 30.025 30.025 29.646 0.379 RESID 42 (R): H 8.370 8.370 8.412 -0.042 RESID 43 (P): HA 4.260 4.260 4.253 0.007 RESID 43 (P): C 176.151 176.151 175.547 0.604 RESID 43 (P): CA 63.652 63.652 62.461 1.191 RESID 43 (P): CB 32.069 32.069 31.916 0.153 RESID 44 (F): N 116.589 116.589 124.812 -8.223 RESID 44 (F): HA 4.845 4.845 4.371 0.474 RESID 44 (F): C 174.603 174.603 175.118 -0.515 RESID 44 (F): CA 57.080 57.080 57.623 -0.543 RESID 44 (F): CB 39.654 39.654 38.063 1.591 RESID 44 (F): H 7.659 7.659 8.257 -0.598 RESID 45 (H): N 121.791 121.791 122.863 -1.072 RESID 45 (H): HA 5.291 5.291 4.793 0.498 RESID 45 (H): C 172.655 172.655 175.376 -2.721 RESID 45 (H): CA 54.560 54.560 55.811 -1.251 RESID 45 (H): CB 31.774 31.774 31.518 0.256 RESID 45 (H): H 9.070 9.070 7.972 1.098 RESID 46 (C): N 125.392 125.392 124.677 0.715 RESID 46 (C): HA 4.542 4.542 4.451 0.091 RESID 46 (C): C 176.525 176.525 174.649 1.876 RESID 46 (C): CA 59.233 59.233 60.940 -1.707 RESID 46 (C): CB 29.948 29.948 27.779 2.169 RESID 46 (C): H 9.189 9.189 8.696 0.493 RESID 47 (N): N 128.827 128.827 116.396 12.431 RESID 47 (N): HA 4.697 4.697 4.904 -0.207 RESID 47 (N): C 175.433 175.433 174.735 0.698 RESID 47 (N): CA 54.982 54.982 53.672 1.310 RESID 47 (N): CB 38.237 38.237 40.258 -2.022 RESID 47 (N): H 9.302 9.302 8.980 0.322 RESID 48 (Q): N 120.952 120.952 120.600 0.352 RESID 48 (Q): HA 4.307 4.307 4.540 -0.233 RESID 48 (Q): C 176.151 176.151 174.454 1.697 RESID 48 (Q): CA 57.832 57.832 55.931 1.901 RESID 48 (Q): CB 29.163 29.163 28.897 0.266 RESID 48 (Q): H 9.139 9.139 8.850 0.289 RESID 49 (C): N 116.176 116.176 117.043 -0.867 RESID 49 (C): HA 5.149 5.149 5.010 0.139 RESID 49 (C): C 175.430 175.430 175.320 0.110 RESID 49 (C): CA 58.349 58.349 57.380 0.968 RESID 49 (C): CB 32.264 32.264 28.768 3.496 RESID 49 (C): H 8.117 8.117 8.177 -0.060 RESID 50 (G): N 111.724 111.724 107.606 4.118 RESID 50 (G): C 173.758 173.758 173.988 -0.230 RESID 50 (G): CA 45.891 45.891 44.810 1.081 RESID 50 (G): H 8.142 8.142 8.475 -0.333 RESID 51 (A): N 126.041 126.041 124.625 1.416 RESID 51 (A): HA 4.087 4.087 4.200 -0.113 RESID 51 (A): C 175.350 175.350 175.682 -0.332 RESID 51 (A): CA 53.505 53.505 52.166 1.339 RESID 51 (A): CB 19.611 19.611 19.092 0.519 RESID 51 (A): H 8.420 8.420 7.378 1.042 RESID 52 (S): N 113.511 113.511 117.012 -3.501 RESID 52 (S): HA 5.255 5.255 5.230 0.025 RESID 52 (S): C 173.002 173.002 173.263 -0.261 RESID 52 (S): CA 56.680 56.680 57.182 -0.502 RESID 52 (S): CB 65.958 65.958 65.481 0.477 RESID 52 (S): H 7.829 7.829 7.999 -0.170 RESID 53 (F): N 117.376 117.376 124.809 -7.433 RESID 53 (F): HA 4.878 4.878 5.047 -0.169 RESID 53 (F): C 174.977 174.977 175.837 -0.860 RESID 53 (F): CA 57.556 57.556 56.773 0.784 RESID 53 (F): CB 43.874 43.874 41.992 1.881 RESID 53 (F): H 8.802 8.802 8.935 -0.133 RESID 54 (T): N 114.290 114.290 111.665 2.625 RESID 54 (T): HA 4.553 4.553 4.632 -0.079 RESID 54 (T): C 174.229 174.229 173.458 0.771 RESID 54 (T): CA 63.789 63.789 61.712 2.077 RESID 54 (T): CB 69.491 69.491 69.461 0.030 RESID 54 (T): H 9.129 9.129 8.270 0.859 RESID 55 (Q): N 117.684 117.684 120.655 -2.971 RESID 55 (Q): HA 4.784 4.784 4.306 0.478 RESID 55 (Q): C 176.124 176.124 176.512 -0.388 RESID 55 (Q): CA 54.065 54.065 54.753 -0.688 RESID 55 (Q): CB 31.444 31.444 29.891 1.553 RESID 55 (Q): H 7.563 7.563 7.905 -0.342 RESID 56 (K): N 127.497 127.497 124.092 3.405 RESID 56 (K): HA 2.791 2.791 3.709 -0.918 RESID 56 (K): C 178.179 178.179 178.482 -0.303 RESID 56 (K): CA 59.297 59.297 58.887 0.410 RESID 56 (K): CB 31.734 31.734 31.789 -0.055 RESID 56 (K): H 8.680 8.680 8.611 0.069 RESID 57 (G): N 105.111 105.111 107.481 -2.370 RESID 57 (G): C 176.204 176.204 176.290 -0.086 RESID 57 (G): CA 47.070 47.070 47.154 -0.084 RESID 57 (G): H 8.900 8.900 8.466 0.434 RESID 58 (N): N 117.732 117.732 118.917 -1.185 RESID 58 (N): HA 4.448 4.448 4.312 0.136 RESID 58 (N): C 177.325 177.325 176.317 1.008 RESID 58 (N): CA 54.912 54.912 55.676 -0.764 RESID 58 (N): CB 37.462 37.462 37.841 -0.379 RESID 58 (N): H 6.958 6.958 8.358 -1.400 RESID 59 (L): N 123.027 123.027 121.453 1.574 RESID 59 (L): HA 3.126 3.126 3.740 -0.614 RESID 59 (L): C 177.352 177.352 177.379 -0.027 RESID 59 (L): CA 57.659 57.659 57.190 0.469 RESID 59 (L): CB 39.910 39.910 41.955 -2.045 RESID 59 (L): H 6.885 6.885 7.258 -0.373 RESID 60 (L): N 117.860 117.860 118.463 -0.603 RESID 60 (L): HA 3.896 3.896 3.815 0.081 RESID 60 (L): C 179.669 179.669 179.091 0.578 RESID 60 (L): CA 58.138 58.138 57.996 0.142 RESID 60 (L): CB 40.632 40.632 41.425 -0.793 RESID 60 (L): H 8.078 8.078 8.215 -0.137 RESID 61 (R): N 117.382 117.382 117.535 -0.153 RESID 61 (R): HA 3.928 3.928 3.942 -0.014 RESID 61 (R): C 177.752 177.752 178.157 -0.405 RESID 61 (R): CA 59.258 59.258 58.978 0.280 RESID 61 (R): CB 30.346 30.346 29.418 0.928 RESID 61 (R): H 7.414 7.414 7.897 -0.483 RESID 62 (H): N 119.118 119.118 120.547 -1.429 RESID 62 (H): HA 4.111 4.111 4.402 -0.291 RESID 62 (H): C 176.978 176.978 177.587 -0.609 RESID 62 (H): CA 59.566 59.566 59.703 -0.137 RESID 62 (H): CB 28.558 28.558 30.224 -1.666 RESID 62 (H): H 7.360 7.360 7.407 -0.047 RESID 63 (I): N 116.662 116.662 115.258 1.404 RESID 63 (I): HA 3.669 3.669 3.306 0.363 RESID 63 (I): C 178.526 178.526 177.333 1.193 RESID 63 (I): CA 65.875 65.875 63.728 2.147 RESID 63 (I): CB 38.085 38.085 37.809 0.275 RESID 63 (I): H 8.500 8.500 7.979 0.521 RESID 64 (K): N 119.456 119.456 120.589 -1.133 RESID 64 (K): HA 4.068 4.068 4.051 0.017 RESID 64 (K): C 178.553 178.553 179.181 -0.628 RESID 64 (K): CA 58.667 58.667 59.139 -0.472 RESID 64 (K): CB 32.004 32.004 32.429 -0.425 RESID 64 (K): H 7.174 7.174 7.322 -0.148 RESID 65 (L): N 118.539 118.539 118.395 0.144 RESID 65 (L): HA 4.064 4.064 4.092 -0.028 RESID 65 (L): C 178.980 178.980 179.206 -0.226 RESID 65 (L): CA 56.607 56.607 56.769 -0.162 RESID 65 (L): CB 40.977 40.977 41.498 -0.521 RESID 65 (L): H 7.744 7.744 7.642 0.102 RESID 66 (H): N 115.422 115.422 117.151 -1.729 RESID 66 (H): HA 4.733 4.733 4.202 0.531 RESID 66 (H): C 175.671 175.671 175.404 0.267 RESID 66 (H): CA 56.128 56.128 57.536 -1.408 RESID 66 (H): CB 28.573 28.573 30.096 -1.523 RESID 66 (H): H 7.357 7.357 7.603 -0.246 RESID 67 (S): N 115.047 115.047 112.420 2.627 RESID 67 (S): HA 4.459 4.459 4.203 0.256 RESID 67 (S): C 175.003 175.003 175.203 -0.200 RESID 67 (S): CA 59.246 59.246 59.191 0.054 RESID 67 (S): CB 63.693 63.693 63.424 0.269 RESID 67 (S): H 7.859 7.859 7.771 0.088 RESID 68 (G): N 110.437 110.437 109.374 1.063 RESID 68 (G): C 173.812 173.812 174.402 -0.590 RESID 68 (G): CA 45.307 45.307 45.155 0.152 RESID 68 (G): H 8.281 8.281 8.753 -0.472 RESID 69 (E): N 120.321 120.321 122.325 -2.004 RESID 69 (E): HA 4.280 4.280 4.362 -0.082 RESID 69 (E): C 176.124 176.124 175.178 0.946 RESID 69 (E): CA 56.393 56.393 55.877 0.516 RESID 69 (E): CB 30.396 30.396 30.602 -0.206 RESID 69 (E): H 8.069 8.069 8.068 0.001 RESID 70 (K): N 123.278 123.278 118.131 5.147 RESID 70 (K): HA 4.594 4.594 4.060 0.534 RESID 70 (K): CA 54.065 54.065 56.087 -2.022 RESID 70 (K): CB 32.557 32.557 31.689 0.868 RESID 70 (K): H 8.349 8.349 8.245 0.104 RESID 71 (P): HA 4.391 4.391 4.319 0.072 RESID 71 (P): C 176.178 176.178 177.301 -1.123 RESID 71 (P): CA 63.143 63.143 62.912 0.231 RESID 71 (P): CB 31.837 31.837 31.953 -0.116 RESID 72 (F): N 120.324 120.324 122.146 -1.822 RESID 72 (F): HA 4.606 4.606 4.297 0.309 RESID 72 (F): C 174.546 174.546 176.816 -2.270 RESID 72 (F): CA 57.543 57.543 59.435 -1.892 RESID 72 (F): CB 39.501 39.501 38.721 0.780 RESID 72 (F): H 8.177 8.177 8.153 0.024 N HA C CA CB H RESID 13 (N): 9.166 -0.848 2.394 2.495 0.639 -0.973 RESID 14 (G): 4.815 ----- 1.162 0.297 ----- -0.462 RESID 15 (K): -1.402 -0.496 0.532 1.667 -1.175 0.033 RESID 16 (L): 0.211 -0.214 -2.408 0.815 -1.969 -0.070 RESID 17 (K): -1.562 0.286 -0.223 -1.282 1.691 -0.301 RESID 18 (C): 3.484 -0.476 1.875 3.220 1.783 0.392 RESID 19 (D): 4.806 -0.296 -0.043 2.216 -1.834 0.587 RESID 20 (V): 1.634 -0.358 1.014 3.713 0.069 0.730 RESID 21 (C): -10.578 0.425 1.415 -0.961 4.599 -0.296 RESID 22 (G): -1.043 ----- -0.190 0.969 ----- -0.234 RESID 23 (M): 1.115 -0.720 -0.487 1.945 -0.233 -0.047 RESID 24 (V): 3.798 -0.195 0.957 1.148 -1.124 -0.042 RESID 25 (C): 4.852 -0.303 -0.129 -0.945 1.565 0.101 RESID 26 (I): 0.077 -0.949 0.231 1.571 -2.524 -0.339 RESID 27 (G): -1.741 ----- ----- -0.222 ----- -1.041 RESID 28 (P): ----- -0.327 1.608 2.784 -1.093 ----- RESID 29 (N): -1.563 -0.216 0.238 3.740 0.313 0.041 RESID 30 (V): 3.001 -0.026 1.533 0.237 -0.119 -0.072 RESID 31 (L): 0.826 0.400 -1.638 -0.132 -0.086 -0.019 RESID 32 (M): -0.096 -0.062 0.193 -0.173 -0.318 0.446 RESID 33 (V): 0.297 -0.045 1.425 0.058 0.404 -0.495 RESID 34 (H): 1.127 -0.125 1.166 0.041 -2.112 0.811 RESID 35 (K): 0.355 -0.360 -0.059 1.131 -1.046 0.807 RESID 36 (R): -1.361 0.014 -0.677 -0.499 -0.329 -0.675 RESID 37 (S): 0.495 -0.059 -1.387 -0.334 -0.494 -0.284 RESID 38 (H): -1.955 0.500 -1.055 -4.054 -2.361 -0.472 RESID 39 (T): 6.865 -0.187 -0.256 -0.585 -0.736 -0.566 RESID 40 (G): -0.610 ----- 0.311 0.137 ----- 0.038 RESID 41 (E): 0.553 -0.258 -0.066 1.764 -0.645 0.189 RESID 42 (R): -2.556 0.266 ----- -1.064 0.379 -0.042 RESID 43 (P): ----- 0.007 0.604 1.191 0.153 ----- RESID 44 (F): -8.223 0.474 -0.515 -0.543 1.591 -0.598 RESID 45 (H): -1.072 0.498 -2.721 -1.251 0.256 1.098 RESID 46 (C): 0.715 0.091 1.876 -1.707 2.169 0.493 RESID 47 (N): 12.431 -0.207 0.698 1.310 -2.022 0.322 RESID 48 (Q): 0.352 -0.233 1.697 1.901 0.266 0.289 RESID 49 (C): -0.867 0.139 0.110 0.968 3.496 -0.060 RESID 50 (G): 4.118 ----- -0.230 1.081 ----- -0.333 RESID 51 (A): 1.416 -0.113 -0.332 1.339 0.519 1.042 RESID 52 (S): -3.501 0.025 -0.261 -0.502 0.477 -0.170 RESID 53 (F): -7.433 -0.169 -0.860 0.784 1.881 -0.133 RESID 54 (T): 2.625 -0.079 0.771 2.077 0.030 0.859 RESID 55 (Q): -2.971 0.478 -0.388 -0.688 1.553 -0.342 RESID 56 (K): 3.405 -0.918 -0.303 0.410 -0.055 0.069 RESID 57 (G): -2.370 ----- -0.086 -0.084 ----- 0.434 RESID 58 (N): -1.185 0.136 1.008 -0.764 -0.379 -1.400 RESID 59 (L): 1.574 -0.614 -0.027 0.469 -2.045 -0.373 RESID 60 (L): -0.603 0.081 0.578 0.142 -0.793 -0.137 RESID 61 (R): -0.153 -0.014 -0.405 0.280 0.928 -0.483 RESID 62 (H): -1.429 -0.291 -0.609 -0.137 -1.666 -0.047 RESID 63 (I): 1.404 0.363 1.193 2.147 0.275 0.521 RESID 64 (K): -1.133 0.017 -0.628 -0.472 -0.425 -0.148 RESID 65 (L): 0.144 -0.028 -0.226 -0.162 -0.521 0.102 RESID 66 (H): -1.729 0.531 0.267 -1.408 -1.523 -0.246 RESID 67 (S): 2.627 0.256 -0.200 0.054 0.269 0.088 RESID 68 (G): 1.063 ----- -0.590 0.152 ----- -0.472 RESID 69 (E): -2.004 -0.082 0.946 0.516 -0.206 0.001 RESID 70 (K): 5.147 0.534 ----- -2.022 0.868 0.104 RESID 71 (P): ----- 0.072 -1.123 0.231 -0.116 ----- RESID 72 (F): -1.822 0.309 -2.270 -1.892 0.780 0.024 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 57 Average Difference: -0.413 +/- 3.702 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 61 Average Difference: 0.047 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 58 Average Difference: -0.099 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.474 ppm Count: 61 Average Difference: -0.383 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 54 Average Difference: 0.018 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 57 Average Difference: 0.031 +/- 0.495 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.319 -0.059 RESID 12 (P): C 175.377 175.377 175.915 -0.538 RESID 12 (P): CA 63.385 63.385 62.841 0.544 RESID 12 (P): CB 32.069 32.069 31.332 0.737 RESID 13 (N): N 123.885 123.885 121.669 2.216 RESID 13 (N): HA 4.464 4.464 4.803 -0.339 RESID 13 (N): C 176.178 176.178 174.399 1.779 RESID 13 (N): CA 54.834 54.834 53.764 1.070 RESID 13 (N): CB 41.005 41.005 40.284 0.721 RESID 13 (N): H 8.001 8.001 8.463 -0.462 RESID 14 (G): N 113.831 113.831 110.036 3.795 RESID 14 (G): C 174.152 174.152 173.102 1.050 RESID 14 (G): CA 45.365 45.365 44.756 0.609 RESID 14 (G): H 8.367 8.367 8.503 -0.136 RESID 15 (K): N 119.903 119.903 121.846 -1.943 RESID 15 (K): HA 4.297 4.297 4.476 -0.179 RESID 15 (K): C 176.217 176.217 176.241 -0.024 RESID 15 (K): CA 56.921 56.921 55.433 1.488 RESID 15 (K): CB 32.804 32.804 33.825 -1.021 RESID 15 (K): H 8.200 8.200 8.347 -0.147 RESID 16 (L): N 122.670 122.670 123.097 -0.427 RESID 16 (L): HA 4.454 4.454 4.211 0.243 RESID 16 (L): C 173.805 173.805 177.750 -3.945 RESID 16 (L): CA 55.080 55.080 56.435 -1.355 RESID 16 (L): CB 41.852 41.852 41.549 0.303 RESID 16 (L): H 8.394 8.394 8.540 -0.146 RESID 17 (K): N 120.445 120.445 118.891 1.554 RESID 17 (K): HA 4.877 4.877 4.440 0.437 RESID 17 (K): C 175.777 175.777 174.978 0.799 RESID 17 (K): CA 54.489 54.489 55.564 -1.075 RESID 17 (K): CB 35.154 35.154 33.362 1.792 RESID 17 (K): H 8.026 8.026 7.821 0.205 RESID 18 (C): N 127.176 127.176 118.695 8.481 RESID 18 (C): HA 4.227 4.227 4.799 -0.572 RESID 18 (C): C 176.551 176.551 173.885 2.666 RESID 18 (C): CA 60.677 60.677 58.064 2.613 RESID 18 (C): CB 29.821 29.821 28.968 0.853 RESID 18 (C): H 9.071 9.071 8.244 0.827 RESID 19 (D): N 130.419 130.419 124.107 6.312 RESID 19 (D): HA 4.364 4.364 4.599 -0.235 RESID 19 (D): C 175.433 175.433 176.410 -0.977 RESID 19 (D): CA 55.671 55.671 54.413 1.258 RESID 19 (D): CB 39.613 39.613 41.755 -2.142 RESID 19 (D): H 9.137 9.137 8.317 0.820 RESID 20 (V): N 123.067 123.067 121.275 1.792 RESID 20 (V): HA 3.822 3.822 4.174 -0.352 RESID 20 (V): C 177.009 177.009 175.892 1.117 RESID 20 (V): CA 65.362 65.362 62.666 2.696 RESID 20 (V): CB 32.970 32.970 32.422 0.548 RESID 20 (V): H 9.022 9.022 7.882 1.140 RESID 21 (C): N 115.484 115.484 126.227 -10.743 RESID 21 (C): HA 5.115 5.115 4.678 0.437 RESID 21 (C): C 176.178 176.178 174.472 1.706 RESID 21 (C): CA 58.067 58.067 58.817 -0.750 RESID 21 (C): CB 33.096 33.096 27.110 5.987 RESID 21 (C): H 8.092 8.092 8.554 -0.462 RESID 22 (G): N 113.222 113.222 116.031 -2.809 RESID 22 (G): C 173.028 173.028 172.683 0.345 RESID 22 (G): CA 45.741 45.741 45.447 0.294 RESID 22 (G): H 7.931 7.931 8.269 -0.338 RESID 23 (M): N 122.930 122.930 124.251 -1.321 RESID 23 (M): HA 4.075 4.075 4.805 -0.730 RESID 23 (M): C 174.950 174.950 174.653 0.297 RESID 23 (M): CA 57.226 57.226 55.696 1.530 RESID 23 (M): CB 33.750 33.750 33.993 -0.243 RESID 23 (M): H 8.276 8.276 8.326 -0.050 RESID 24 (V): N 126.800 126.800 125.737 1.063 RESID 24 (V): HA 4.330 4.330 4.478 -0.148 RESID 24 (V): C 176.124 176.124 174.983 1.141 RESID 24 (V): CA 62.581 62.581 61.767 0.814 RESID 24 (V): CB 31.843 31.843 33.006 -1.163 RESID 24 (V): H 8.466 8.466 8.407 0.059 RESID 25 (C): N 125.377 125.377 125.801 -0.424 RESID 25 (C): HA 4.729 4.729 4.829 -0.100 RESID 25 (C): C 173.829 173.829 175.032 -1.203 RESID 25 (C): CA 57.510 57.510 58.008 -0.498 RESID 25 (C): CB 31.649 31.649 28.650 2.999 RESID 25 (C): H 8.720 8.720 8.269 0.451 RESID 26 (I): N 119.435 119.435 121.306 -1.871 RESID 26 (I): HA 4.170 4.170 4.486 -0.316 RESID 26 (I): C 175.334 175.334 175.812 -0.478 RESID 26 (I): CA 61.946 61.946 61.277 0.669 RESID 26 (I): CB 37.870 37.870 38.756 -0.886 RESID 26 (I): H 8.407 8.407 8.279 0.128 RESID 27 (G): N 109.455 109.455 108.952 0.503 RESID 27 (G): CA 44.598 44.598 44.779 -0.181 RESID 27 (G): H 7.444 7.444 8.369 -0.925 RESID 28 (P): HA 4.180 4.180 4.421 -0.241 RESID 28 (P): C 178.526 178.526 177.172 1.354 RESID 28 (P): CA 65.014 65.014 62.044 2.970 RESID 28 (P): CB 31.748 31.748 32.643 -0.895 RESID 29 (N): N 118.871 118.871 118.025 0.846 RESID 29 (N): HA 4.574 4.574 4.646 -0.072 RESID 29 (N): C 176.925 176.925 176.811 0.114 RESID 29 (N): CA 56.454 56.454 53.344 3.110 RESID 29 (N): CB 37.481 37.481 37.765 -0.284 RESID 29 (N): H 8.722 8.722 8.538 0.184 RESID 30 (V): N 120.904 120.904 121.459 -0.555 RESID 30 (V): HA 3.717 3.717 3.692 0.025 RESID 30 (V): C 178.526 178.526 176.545 1.981 RESID 30 (V): CA 65.881 65.881 65.429 0.452 RESID 30 (V): CB 31.840 31.840 31.789 0.051 RESID 30 (V): H 7.475 7.475 7.950 -0.475 RESID 31 (L): N 120.665 120.665 119.238 1.427 RESID 31 (L): HA 4.467 4.467 4.039 0.428 RESID 31 (L): C 177.379 177.379 178.498 -1.119 RESID 31 (L): CA 58.102 58.102 57.272 0.830 RESID 31 (L): CB 41.367 41.367 41.711 -0.344 RESID 31 (L): H 7.853 7.853 8.014 -0.161 RESID 32 (M): N 117.671 117.671 118.888 -1.217 RESID 32 (M): HA 4.099 4.099 4.154 -0.055 RESID 32 (M): C 178.927 178.927 178.054 0.873 RESID 32 (M): CA 59.015 59.015 58.928 0.087 RESID 32 (M): CB 32.105 32.105 32.502 -0.397 RESID 32 (M): H 7.974 7.974 7.760 0.214 RESID 33 (V): N 119.384 119.384 118.207 1.177 RESID 33 (V): HA 3.542 3.542 3.588 -0.046 RESID 33 (V): C 179.275 179.275 177.874 1.401 RESID 33 (V): CA 66.653 66.653 66.422 0.231 RESID 33 (V): CB 31.815 31.815 30.601 1.214 RESID 33 (V): H 7.747 7.747 8.428 -0.681 RESID 34 (H): N 120.938 120.938 119.583 1.355 RESID 34 (H): HA 4.220 4.220 4.239 -0.019 RESID 34 (H): C 178.486 178.486 177.444 1.042 RESID 34 (H): CA 59.798 59.798 60.216 -0.418 RESID 34 (H): CB 28.036 28.036 30.091 -2.055 RESID 34 (H): H 8.664 8.664 8.043 0.621 RESID 35 (K): N 119.725 119.725 119.523 0.202 RESID 35 (K): HA 3.716 3.716 4.035 -0.319 RESID 35 (K): C 178.526 178.526 179.409 -0.883 RESID 35 (K): CA 60.666 60.666 59.608 1.058 RESID 35 (K): CB 31.428 31.428 32.315 -0.887 RESID 35 (K): H 9.034 9.034 7.995 1.039 RESID 36 (R): N 118.491 118.491 117.340 1.151 RESID 36 (R): HA 4.149 4.149 4.239 -0.090 RESID 36 (R): C 177.752 177.752 177.808 -0.056 RESID 36 (R): CA 58.107 58.107 57.450 0.657 RESID 36 (R): CB 29.714 29.714 29.378 0.336 RESID 36 (R): H 7.458 7.458 7.905 -0.447 RESID 37 (S): N 113.811 113.811 111.697 2.114 RESID 37 (S): HA 4.202 4.202 4.274 -0.072 RESID 37 (S): C 174.576 174.576 175.585 -1.009 RESID 37 (S): CA 60.412 60.412 60.296 0.116 RESID 37 (S): CB 62.129 62.129 63.303 -1.174 RESID 37 (S): H 7.771 7.771 7.889 -0.118 RESID 38 (H): N 118.829 118.829 119.373 -0.544 RESID 38 (H): HA 4.994 4.994 4.402 0.592 RESID 38 (H): C 174.977 174.977 175.773 -0.796 RESID 38 (H): CA 54.798 54.798 57.595 -2.797 RESID 38 (H): CB 28.317 28.317 30.581 -2.264 RESID 38 (H): H 7.265 7.265 7.657 -0.392 RESID 39 (T): N 113.289 113.289 113.255 0.034 RESID 39 (T): HA 4.353 4.353 4.270 0.083 RESID 39 (T): C 174.977 174.977 174.663 0.314 RESID 39 (T): CA 62.252 62.252 61.375 0.877 RESID 39 (T): CB 69.773 69.773 69.824 -0.051 RESID 39 (T): H 7.814 7.814 7.639 0.175 RESID 40 (G): N 110.879 110.879 110.534 0.345 RESID 40 (G): C 173.802 173.802 174.198 -0.396 RESID 40 (G): CA 45.173 45.173 45.103 0.070 RESID 40 (G): H 8.425 8.425 8.376 0.049 RESID 41 (E): N 120.081 120.081 122.736 -2.655 RESID 41 (E): HA 4.222 4.222 3.967 0.255 RESID 41 (E): C 176.151 176.151 177.064 -0.913 RESID 41 (E): CA 56.710 56.710 58.267 -1.557 RESID 41 (E): CB 30.550 30.550 29.828 0.722 RESID 41 (E): H 8.127 8.127 8.473 -0.346 RESID 42 (R): N 121.379 121.379 120.182 1.197 RESID 42 (R): HA 4.530 4.530 4.477 0.053 RESID 42 (R): CA 53.378 53.378 53.370 0.008 RESID 42 (R): CB 30.025 30.025 30.428 -0.403 RESID 42 (R): H 8.370 8.370 7.846 0.524 RESID 43 (P): HA 4.260 4.260 4.339 -0.079 RESID 43 (P): C 176.151 176.151 175.537 0.614 RESID 43 (P): CA 63.652 63.652 61.744 1.908 RESID 43 (P): CB 32.069 32.069 32.082 -0.013 RESID 44 (F): N 116.589 116.589 124.695 -8.106 RESID 44 (F): HA 4.845 4.845 4.389 0.456 RESID 44 (F): C 174.603 174.603 175.346 -0.743 RESID 44 (F): CA 57.080 57.080 57.663 -0.583 RESID 44 (F): CB 39.654 39.654 37.841 1.813 RESID 44 (F): H 7.659 7.659 8.023 -0.364 RESID 45 (H): N 121.791 121.791 122.819 -1.028 RESID 45 (H): HA 5.291 5.291 5.070 0.221 RESID 45 (H): C 172.655 172.655 175.301 -2.646 RESID 45 (H): CA 54.560 54.560 54.295 0.265 RESID 45 (H): CB 31.774 31.774 31.260 0.514 RESID 45 (H): H 9.070 9.070 8.207 0.863 RESID 46 (C): N 125.392 125.392 127.334 -1.942 RESID 46 (C): HA 4.542 4.542 4.449 0.093 RESID 46 (C): C 176.525 176.525 175.821 0.704 RESID 46 (C): CA 59.233 59.233 58.793 0.440 RESID 46 (C): CB 29.948 29.948 26.439 3.510 RESID 46 (C): H 9.189 9.189 8.820 0.369 RESID 47 (N): N 128.827 128.827 126.630 2.197 RESID 47 (N): HA 4.697 4.697 4.449 0.248 RESID 47 (N): C 175.433 175.433 176.738 -1.305 RESID 47 (N): CA 54.982 54.982 55.985 -1.003 RESID 47 (N): CB 38.237 38.237 38.553 -0.316 RESID 47 (N): H 9.302 9.302 8.726 0.576 RESID 48 (Q): N 120.952 120.952 119.733 1.219 RESID 48 (Q): HA 4.307 4.307 4.280 0.027 RESID 48 (Q): C 176.151 176.151 175.018 1.133 RESID 48 (Q): CA 57.832 57.832 55.177 2.655 RESID 48 (Q): CB 29.163 29.163 26.442 2.721 RESID 48 (Q): H 9.139 9.139 8.387 0.752 RESID 49 (C): N 116.176 116.176 116.715 -0.539 RESID 49 (C): HA 5.149 5.149 4.514 0.635 RESID 49 (C): C 175.430 175.430 175.124 0.306 RESID 49 (C): CA 58.349 58.349 59.261 -0.912 RESID 49 (C): CB 32.264 32.264 28.221 4.043 RESID 49 (C): H 8.117 8.117 7.769 0.348 RESID 50 (G): N 111.724 111.724 110.824 0.900 RESID 50 (G): C 173.758 173.758 173.651 0.107 RESID 50 (G): CA 45.891 45.891 45.072 0.819 RESID 50 (G): H 8.142 8.142 8.484 -0.342 RESID 51 (A): N 126.041 126.041 123.389 2.652 RESID 51 (A): HA 4.087 4.087 4.321 -0.234 RESID 51 (A): C 175.350 175.350 175.801 -0.451 RESID 51 (A): CA 53.505 53.505 51.751 1.754 RESID 51 (A): CB 19.611 19.611 19.743 -0.132 RESID 51 (A): H 8.420 8.420 7.444 0.976 RESID 52 (S): N 113.511 113.511 115.286 -1.775 RESID 52 (S): HA 5.255 5.255 4.724 0.531 RESID 52 (S): C 173.002 173.002 172.894 0.108 RESID 52 (S): CA 56.680 56.680 56.034 0.646 RESID 52 (S): CB 65.958 65.958 64.735 1.223 RESID 52 (S): H 7.829 7.829 7.805 0.024 RESID 53 (F): N 117.376 117.376 122.530 -5.154 RESID 53 (F): HA 4.878 4.878 4.958 -0.080 RESID 53 (F): C 174.977 174.977 175.541 -0.564 RESID 53 (F): CA 57.556 57.556 57.313 0.243 RESID 53 (F): CB 43.874 43.874 43.490 0.384 RESID 53 (F): H 8.802 8.802 8.540 0.262 RESID 54 (T): N 114.290 114.290 113.486 0.804 RESID 54 (T): HA 4.553 4.553 4.657 -0.104 RESID 54 (T): C 174.229 174.229 173.594 0.635 RESID 54 (T): CA 63.789 63.789 61.173 2.616 RESID 54 (T): CB 69.491 69.491 69.120 0.371 RESID 54 (T): H 9.129 9.129 8.437 0.692 RESID 55 (Q): N 117.684 117.684 120.474 -2.790 RESID 55 (Q): HA 4.784 4.784 4.525 0.259 RESID 55 (Q): C 176.124 176.124 175.814 0.310 RESID 55 (Q): CA 54.065 54.065 54.685 -0.620 RESID 55 (Q): CB 31.444 31.444 31.465 -0.021 RESID 55 (Q): H 7.563 7.563 7.919 -0.356 RESID 56 (K): N 127.497 127.497 124.044 3.453 RESID 56 (K): HA 2.791 2.791 3.531 -0.740 RESID 56 (K): C 178.179 178.179 178.316 -0.137 RESID 56 (K): CA 59.297 59.297 58.945 0.352 RESID 56 (K): CB 31.734 31.734 31.952 -0.218 RESID 56 (K): H 8.680 8.680 8.685 -0.005 RESID 57 (G): N 105.111 105.111 107.245 -2.134 RESID 57 (G): C 176.204 176.204 176.396 -0.192 RESID 57 (G): CA 47.070 47.070 47.300 -0.230 RESID 57 (G): H 8.900 8.900 8.535 0.365 RESID 58 (N): N 117.732 117.732 118.889 -1.157 RESID 58 (N): HA 4.448 4.448 4.401 0.047 RESID 58 (N): C 177.325 177.325 176.725 0.600 RESID 58 (N): CA 54.912 54.912 55.007 -0.095 RESID 58 (N): CB 37.462 37.462 37.683 -0.221 RESID 58 (N): H 6.958 6.958 8.282 -1.324 RESID 59 (L): N 123.027 123.027 121.730 1.297 RESID 59 (L): HA 3.126 3.126 3.548 -0.422 RESID 59 (L): C 177.352 177.352 177.876 -0.524 RESID 59 (L): CA 57.659 57.659 57.476 0.183 RESID 59 (L): CB 39.910 39.910 41.786 -1.876 RESID 59 (L): H 6.885 6.885 7.090 -0.205 RESID 60 (L): N 117.860 117.860 117.430 0.430 RESID 60 (L): HA 3.896 3.896 3.817 0.079 RESID 60 (L): C 179.669 179.669 178.958 0.711 RESID 60 (L): CA 58.138 58.138 57.941 0.197 RESID 60 (L): CB 40.632 40.632 41.196 -0.564 RESID 60 (L): H 8.078 8.078 8.211 -0.133 RESID 61 (R): N 117.382 117.382 118.313 -0.931 RESID 61 (R): HA 3.928 3.928 3.961 -0.033 RESID 61 (R): C 177.752 177.752 178.047 -0.295 RESID 61 (R): CA 59.258 59.258 58.782 0.476 RESID 61 (R): CB 30.346 30.346 30.075 0.271 RESID 61 (R): H 7.414 7.414 7.425 -0.011 RESID 62 (H): N 119.118 119.118 118.107 1.011 RESID 62 (H): HA 4.111 4.111 4.424 -0.313 RESID 62 (H): C 176.978 176.978 177.888 -0.910 RESID 62 (H): CA 59.566 59.566 59.413 0.153 RESID 62 (H): CB 28.558 28.558 30.811 -2.253 RESID 62 (H): H 7.360 7.360 7.457 -0.097 RESID 63 (I): N 116.662 116.662 116.884 -0.222 RESID 63 (I): HA 3.669 3.669 4.381 -0.712 RESID 63 (I): C 178.526 178.526 177.420 1.106 RESID 63 (I): CA 65.875 65.875 64.087 1.788 RESID 63 (I): CB 38.085 38.085 38.120 -0.035 RESID 63 (I): H 8.500 8.500 8.395 0.105 RESID 64 (K): N 119.456 119.456 120.289 -0.833 RESID 64 (K): HA 4.068 4.068 4.098 -0.030 RESID 64 (K): C 178.553 178.553 178.099 0.454 RESID 64 (K): CA 58.667 58.667 58.857 -0.190 RESID 64 (K): CB 32.004 32.004 31.778 0.226 RESID 64 (K): H 7.174 7.174 7.626 -0.452 RESID 65 (L): N 118.539 118.539 117.865 0.674 RESID 65 (L): HA 4.064 4.064 3.977 0.087 RESID 65 (L): C 178.980 178.980 178.596 0.384 RESID 65 (L): CA 56.607 56.607 56.897 -0.290 RESID 65 (L): CB 40.977 40.977 41.614 -0.636 RESID 65 (L): H 7.744 7.744 7.338 0.406 RESID 66 (H): N 115.422 115.422 114.636 0.786 RESID 66 (H): HA 4.733 4.733 4.636 0.097 RESID 66 (H): C 175.671 175.671 175.850 -0.179 RESID 66 (H): CA 56.128 56.128 55.826 0.302 RESID 66 (H): CB 28.573 28.573 30.393 -1.821 RESID 66 (H): H 7.357 7.357 7.301 0.056 RESID 67 (S): N 115.047 115.047 116.112 -1.065 RESID 67 (S): HA 4.459 4.459 4.408 0.051 RESID 67 (S): C 175.003 175.003 174.518 0.485 RESID 67 (S): CA 59.246 59.246 58.941 0.305 RESID 67 (S): CB 63.693 63.693 62.193 1.500 RESID 67 (S): H 7.859 7.859 7.486 0.373 RESID 68 (G): N 110.437 110.437 116.440 -6.003 RESID 68 (G): C 173.812 173.812 173.930 -0.118 RESID 68 (G): CA 45.307 45.307 45.904 -0.597 RESID 68 (G): H 8.281 8.281 8.369 -0.088 RESID 69 (E): N 120.321 120.321 124.116 -3.795 RESID 69 (E): HA 4.280 4.280 4.467 -0.187 RESID 69 (E): C 176.124 176.124 175.459 0.665 RESID 69 (E): CA 56.393 56.393 55.784 0.609 RESID 69 (E): CB 30.396 30.396 30.089 0.307 RESID 69 (E): H 8.069 8.069 8.588 -0.519 RESID 70 (K): N 123.278 123.278 125.268 -1.990 RESID 70 (K): HA 4.594 4.594 4.770 -0.176 RESID 70 (K): CA 54.065 54.065 53.204 0.861 RESID 70 (K): CB 32.557 32.557 33.107 -0.550 RESID 70 (K): H 8.349 8.349 8.253 0.096 RESID 71 (P): HA 4.391 4.391 4.378 0.013 RESID 71 (P): C 176.178 176.178 176.226 -0.048 RESID 71 (P): CA 63.143 63.143 62.830 0.313 RESID 71 (P): CB 31.837 31.837 32.262 -0.425 RESID 72 (F): N 120.324 120.324 116.584 3.740 RESID 72 (F): HA 4.606 4.606 4.288 0.318 RESID 72 (F): C 174.546 174.546 174.985 -0.439 RESID 72 (F): CA 57.543 57.543 58.087 -0.544 RESID 72 (F): CB 39.501 39.501 38.649 0.852 RESID 72 (F): H 8.177 8.177 8.288 -0.111 N HA C CA CB H RESID 13 (N): 2.216 -0.339 1.779 1.070 0.721 -0.462 RESID 14 (G): 3.795 ----- 1.050 0.609 ----- -0.136 RESID 15 (K): -1.943 -0.179 -0.024 1.488 -1.021 -0.147 RESID 16 (L): -0.427 0.243 -3.945 -1.355 0.303 -0.146 RESID 17 (K): 1.554 0.437 0.799 -1.075 1.792 0.205 RESID 18 (C): 8.481 -0.572 2.666 2.613 0.853 0.827 RESID 19 (D): 6.312 -0.235 -0.977 1.258 -2.142 0.820 RESID 20 (V): 1.792 -0.352 1.117 2.696 0.548 1.140 RESID 21 (C): -10.743 0.437 1.706 -0.750 5.987 -0.462 RESID 22 (G): -2.809 ----- 0.345 0.294 ----- -0.338 RESID 23 (M): -1.321 -0.730 0.297 1.530 -0.243 -0.050 RESID 24 (V): 1.063 -0.148 1.141 0.814 -1.163 0.059 RESID 25 (C): -0.424 -0.100 -1.203 -0.498 2.999 0.451 RESID 26 (I): -1.871 -0.316 -0.478 0.669 -0.886 0.128 RESID 27 (G): 0.503 ----- ----- -0.181 ----- -0.925 RESID 28 (P): ----- -0.241 1.354 2.970 -0.895 ----- RESID 29 (N): 0.846 -0.072 0.114 3.110 -0.284 0.184 RESID 30 (V): -0.555 0.025 1.981 0.452 0.051 -0.475 RESID 31 (L): 1.427 0.428 -1.119 0.830 -0.344 -0.161 RESID 32 (M): -1.217 -0.055 0.873 0.087 -0.397 0.214 RESID 33 (V): 1.177 -0.046 1.401 0.231 1.214 -0.681 RESID 34 (H): 1.355 -0.019 1.042 -0.418 -2.055 0.621 RESID 35 (K): 0.202 -0.319 -0.883 1.058 -0.887 1.039 RESID 36 (R): 1.151 -0.090 -0.056 0.657 0.336 -0.447 RESID 37 (S): 2.114 -0.072 -1.009 0.116 -1.174 -0.118 RESID 38 (H): -0.544 0.592 -0.796 -2.797 -2.264 -0.392 RESID 39 (T): 0.034 0.083 0.314 0.877 -0.051 0.175 RESID 40 (G): 0.345 ----- -0.396 0.070 ----- 0.049 RESID 41 (E): -2.655 0.255 -0.913 -1.557 0.722 -0.346 RESID 42 (R): 1.197 0.053 ----- 0.008 -0.403 0.524 RESID 43 (P): ----- -0.079 0.614 1.908 -0.013 ----- RESID 44 (F): -8.106 0.456 -0.743 -0.583 1.813 -0.364 RESID 45 (H): -1.028 0.221 -2.646 0.265 0.514 0.863 RESID 46 (C): -1.942 0.093 0.704 0.440 3.510 0.369 RESID 47 (N): 2.197 0.248 -1.305 -1.003 -0.316 0.576 RESID 48 (Q): 1.219 0.027 1.133 2.655 2.721 0.752 RESID 49 (C): -0.539 0.635 0.306 -0.912 4.043 0.348 RESID 50 (G): 0.900 ----- 0.107 0.819 ----- -0.342 RESID 51 (A): 2.652 -0.234 -0.451 1.754 -0.132 0.976 RESID 52 (S): -1.775 0.531 0.108 0.646 1.223 0.024 RESID 53 (F): -5.154 -0.080 -0.564 0.243 0.384 0.262 RESID 54 (T): 0.804 -0.104 0.635 2.616 0.371 0.692 RESID 55 (Q): -2.790 0.259 0.310 -0.620 -0.021 -0.356 RESID 56 (K): 3.453 -0.740 -0.137 0.352 -0.218 -0.005 RESID 57 (G): -2.134 ----- -0.192 -0.230 ----- 0.365 RESID 58 (N): -1.157 0.047 0.600 -0.095 -0.221 -1.324 RESID 59 (L): 1.297 -0.422 -0.524 0.183 -1.876 -0.205 RESID 60 (L): 0.430 0.079 0.711 0.197 -0.564 -0.133 RESID 61 (R): -0.931 -0.033 -0.295 0.476 0.271 -0.011 RESID 62 (H): 1.011 -0.313 -0.910 0.153 -2.253 -0.097 RESID 63 (I): -0.222 -0.712 1.106 1.788 -0.035 0.105 RESID 64 (K): -0.833 -0.030 0.454 -0.190 0.226 -0.452 RESID 65 (L): 0.674 0.087 0.384 -0.290 -0.636 0.406 RESID 66 (H): 0.786 0.097 -0.179 0.302 -1.821 0.056 RESID 67 (S): -1.065 0.051 0.485 0.305 1.500 0.373 RESID 68 (G): -6.003 ----- -0.118 -0.597 ----- -0.088 RESID 69 (E): -3.795 -0.187 0.665 0.609 0.307 -0.519 RESID 70 (K): -1.990 -0.176 ----- 0.861 -0.550 0.096 RESID 71 (P): ----- 0.013 -0.048 0.313 -0.425 ----- RESID 72 (F): 3.740 0.318 -0.439 -0.544 0.852 -0.111 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 57 Average Difference: 0.162 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 61 Average Difference: -0.003 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 58 Average Difference: -0.093 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 61 Average Difference: -0.447 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 54 Average Difference: -0.198 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 57 Average Difference: -0.060 +/- 0.496 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.627 -0.367 RESID 12 (P): C 175.377 175.377 175.411 -0.034 RESID 12 (P): CA 63.385 63.385 62.795 0.590 RESID 12 (P): CB 32.069 32.069 31.942 0.127 RESID 13 (N): N 123.885 123.885 120.079 3.806 RESID 13 (N): HA 4.464 4.464 4.899 -0.435 RESID 13 (N): C 176.178 176.178 173.981 2.197 RESID 13 (N): CA 54.834 54.834 52.738 2.096 RESID 13 (N): CB 41.005 41.005 40.350 0.655 RESID 13 (N): H 8.001 8.001 8.636 -0.635 RESID 14 (G): N 113.831 113.831 108.196 5.635 RESID 14 (G): C 174.152 174.152 173.029 1.123 RESID 14 (G): CA 45.365 45.365 45.099 0.266 RESID 14 (G): H 8.367 8.367 8.282 0.085 RESID 15 (K): N 119.903 119.903 121.192 -1.289 RESID 15 (K): HA 4.297 4.297 4.685 -0.388 RESID 15 (K): C 176.217 176.217 175.841 0.376 RESID 15 (K): CA 56.921 56.921 55.757 1.164 RESID 15 (K): CB 32.804 32.804 33.574 -0.770 RESID 15 (K): H 8.200 8.200 8.330 -0.130 RESID 16 (L): N 122.670 122.670 123.032 -0.362 RESID 16 (L): HA 4.454 4.454 4.628 -0.174 RESID 16 (L): C 173.805 173.805 176.547 -2.742 RESID 16 (L): CA 55.080 55.080 54.189 0.891 RESID 16 (L): CB 41.852 41.852 41.033 0.819 RESID 16 (L): H 8.394 8.394 8.473 -0.079 RESID 17 (K): N 120.445 120.445 123.333 -2.888 RESID 17 (K): HA 4.877 4.877 4.332 0.545 RESID 17 (K): C 175.777 175.777 176.367 -0.590 RESID 17 (K): CA 54.489 54.489 56.117 -1.628 RESID 17 (K): CB 35.154 35.154 31.750 3.404 RESID 17 (K): H 8.026 8.026 8.442 -0.416 RESID 18 (C): N 127.176 127.176 124.354 2.822 RESID 18 (C): HA 4.227 4.227 4.387 -0.160 RESID 18 (C): C 176.551 176.551 175.355 1.196 RESID 18 (C): CA 60.677 60.677 59.412 1.265 RESID 18 (C): CB 29.821 29.821 28.250 1.571 RESID 18 (C): H 9.071 9.071 8.533 0.538 RESID 19 (D): N 130.419 130.419 123.882 6.537 RESID 19 (D): HA 4.364 4.364 4.616 -0.252 RESID 19 (D): C 175.433 175.433 175.785 -0.352 RESID 19 (D): CA 55.671 55.671 54.184 1.487 RESID 19 (D): CB 39.613 39.613 41.591 -1.978 RESID 19 (D): H 9.137 9.137 8.324 0.813 RESID 20 (V): N 123.067 123.067 122.337 0.730 RESID 20 (V): HA 3.822 3.822 4.330 -0.508 RESID 20 (V): C 177.009 177.009 175.223 1.786 RESID 20 (V): CA 65.362 65.362 61.333 4.029 RESID 20 (V): CB 32.970 32.970 32.928 0.042 RESID 20 (V): H 9.022 9.022 8.374 0.648 RESID 21 (C): N 115.484 115.484 125.505 -10.021 RESID 21 (C): HA 5.115 5.115 4.710 0.405 RESID 21 (C): C 176.178 176.178 174.755 1.423 RESID 21 (C): CA 58.067 58.067 58.063 0.004 RESID 21 (C): CB 33.096 33.096 30.043 3.053 RESID 21 (C): H 8.092 8.092 8.509 -0.417 RESID 22 (G): N 113.222 113.222 113.480 -0.258 RESID 22 (G): C 173.028 173.028 174.027 -0.999 RESID 22 (G): CA 45.741 45.741 44.570 1.171 RESID 22 (G): H 7.931 7.931 8.355 -0.424 RESID 23 (M): N 122.930 122.930 123.079 -0.149 RESID 23 (M): HA 4.075 4.075 4.720 -0.645 RESID 23 (M): C 174.950 174.950 176.486 -1.536 RESID 23 (M): CA 57.226 57.226 55.272 1.954 RESID 23 (M): CB 33.750 33.750 32.895 0.855 RESID 23 (M): H 8.276 8.276 8.295 -0.019 RESID 24 (V): N 126.800 126.800 120.487 6.313 RESID 24 (V): HA 4.330 4.330 4.281 0.049 RESID 24 (V): C 176.124 176.124 175.448 0.676 RESID 24 (V): CA 62.581 62.581 62.058 0.523 RESID 24 (V): CB 31.843 31.843 32.641 -0.798 RESID 24 (V): H 8.466 8.466 8.363 0.103 RESID 25 (C): N 125.377 125.377 121.455 3.922 RESID 25 (C): HA 4.729 4.729 4.802 -0.073 RESID 25 (C): C 173.829 173.829 174.006 -0.177 RESID 25 (C): CA 57.510 57.510 58.529 -1.020 RESID 25 (C): CB 31.649 31.649 27.936 3.712 RESID 25 (C): H 8.720 8.720 8.402 0.318 RESID 26 (I): N 119.435 119.435 127.016 -7.581 RESID 26 (I): HA 4.170 4.170 4.423 -0.253 RESID 26 (I): C 175.334 175.334 176.655 -1.321 RESID 26 (I): CA 61.946 61.946 60.662 1.284 RESID 26 (I): CB 37.870 37.870 39.656 -1.786 RESID 26 (I): H 8.407 8.407 8.358 0.049 RESID 27 (G): N 109.455 109.455 111.798 -2.343 RESID 27 (G): CA 44.598 44.598 44.308 0.290 RESID 27 (G): H 7.444 7.444 8.437 -0.993 RESID 28 (P): HA 4.180 4.180 4.519 -0.339 RESID 28 (P): C 178.526 178.526 176.632 1.894 RESID 28 (P): CA 65.014 65.014 62.092 2.922 RESID 28 (P): CB 31.748 31.748 32.506 -0.758 RESID 29 (N): N 118.871 118.871 119.975 -1.104 RESID 29 (N): HA 4.574 4.574 4.720 -0.146 RESID 29 (N): C 176.925 176.925 175.860 1.065 RESID 29 (N): CA 56.454 56.454 52.655 3.799 RESID 29 (N): CB 37.481 37.481 36.252 1.228 RESID 29 (N): H 8.722 8.722 8.765 -0.043 RESID 30 (V): N 120.904 120.904 115.680 5.224 RESID 30 (V): HA 3.717 3.717 3.610 0.107 RESID 30 (V): C 178.526 178.526 177.263 1.263 RESID 30 (V): CA 65.881 65.881 64.924 0.957 RESID 30 (V): CB 31.840 31.840 31.707 0.133 RESID 30 (V): H 7.475 7.475 7.473 0.002 RESID 31 (L): N 120.665 120.665 119.448 1.217 RESID 31 (L): HA 4.467 4.467 4.265 0.202 RESID 31 (L): C 177.379 177.379 179.572 -2.193 RESID 31 (L): CA 58.102 58.102 57.283 0.819 RESID 31 (L): CB 41.367 41.367 40.379 0.988 RESID 31 (L): H 7.853 7.853 8.077 -0.224 RESID 32 (M): N 117.671 117.671 118.747 -1.076 RESID 32 (M): HA 4.099 4.099 4.297 -0.198 RESID 32 (M): C 178.927 178.927 178.525 0.402 RESID 32 (M): CA 59.015 59.015 57.843 1.172 RESID 32 (M): CB 32.105 32.105 31.865 0.240 RESID 32 (M): H 7.974 7.974 7.443 0.531 RESID 33 (V): N 119.384 119.384 119.360 0.024 RESID 33 (V): HA 3.542 3.542 3.606 -0.064 RESID 33 (V): C 179.275 179.275 177.796 1.479 RESID 33 (V): CA 66.653 66.653 65.962 0.691 RESID 33 (V): CB 31.815 31.815 31.221 0.594 RESID 33 (V): H 7.747 7.747 8.103 -0.356 RESID 34 (H): N 120.938 120.938 118.488 2.450 RESID 34 (H): HA 4.220 4.220 4.326 -0.106 RESID 34 (H): C 178.486 178.486 177.553 0.933 RESID 34 (H): CA 59.798 59.798 59.731 0.067 RESID 34 (H): CB 28.036 28.036 29.752 -1.716 RESID 34 (H): H 8.664 8.664 7.551 1.113 RESID 35 (K): N 119.725 119.725 121.011 -1.286 RESID 35 (K): HA 3.716 3.716 4.293 -0.577 RESID 35 (K): C 178.526 178.526 179.448 -0.922 RESID 35 (K): CA 60.666 60.666 57.928 2.738 RESID 35 (K): CB 31.428 31.428 32.263 -0.835 RESID 35 (K): H 9.034 9.034 8.154 0.880 RESID 36 (R): N 118.491 118.491 119.593 -1.102 RESID 36 (R): HA 4.149 4.149 4.306 -0.157 RESID 36 (R): C 177.752 177.752 177.893 -0.141 RESID 36 (R): CA 58.107 58.107 57.706 0.401 RESID 36 (R): CB 29.714 29.714 29.680 0.035 RESID 36 (R): H 7.458 7.458 8.298 -0.840 RESID 37 (S): N 113.811 113.811 112.640 1.171 RESID 37 (S): HA 4.202 4.202 4.310 -0.108 RESID 37 (S): C 174.576 174.576 174.620 -0.044 RESID 37 (S): CA 60.412 60.412 59.719 0.693 RESID 37 (S): CB 62.129 62.129 63.308 -1.179 RESID 37 (S): H 7.771 7.771 7.789 -0.018 RESID 38 (H): N 118.829 118.829 118.917 -0.088 RESID 38 (H): HA 4.994 4.994 4.681 0.313 RESID 38 (H): C 174.977 174.977 174.337 0.640 RESID 38 (H): CA 54.798 54.798 56.573 -1.775 RESID 38 (H): CB 28.317 28.317 30.559 -2.243 RESID 38 (H): H 7.265 7.265 7.739 -0.474 RESID 39 (T): N 113.289 113.289 113.429 -0.140 RESID 39 (T): HA 4.353 4.353 4.206 0.147 RESID 39 (T): C 174.977 174.977 175.488 -0.511 RESID 39 (T): CA 62.252 62.252 62.685 -0.434 RESID 39 (T): CB 69.773 69.773 68.505 1.268 RESID 39 (T): H 7.814 7.814 8.497 -0.683 RESID 40 (G): N 110.879 110.879 109.226 1.653 RESID 40 (G): C 173.802 173.802 175.170 -1.368 RESID 40 (G): CA 45.173 45.173 45.459 -0.286 RESID 40 (G): H 8.425 8.425 8.262 0.163 RESID 41 (E): N 120.081 120.081 121.340 -1.259 RESID 41 (E): HA 4.222 4.222 4.216 0.006 RESID 41 (E): C 176.151 176.151 175.785 0.366 RESID 41 (E): CA 56.710 56.710 55.953 0.757 RESID 41 (E): CB 30.550 30.550 28.518 2.032 RESID 41 (E): H 8.127 8.127 8.416 -0.289 RESID 42 (R): N 121.379 121.379 124.183 -2.804 RESID 42 (R): HA 4.530 4.530 4.571 -0.041 RESID 42 (R): CA 53.378 53.378 51.897 1.481 RESID 42 (R): CB 30.025 30.025 30.507 -0.482 RESID 42 (R): H 8.370 8.370 7.681 0.689 RESID 43 (P): HA 4.260 4.260 4.441 -0.181 RESID 43 (P): C 176.151 176.151 176.165 -0.014 RESID 43 (P): CA 63.652 63.652 62.702 0.950 RESID 43 (P): CB 32.069 32.069 31.389 0.680 RESID 44 (F): N 116.589 116.589 125.630 -9.041 RESID 44 (F): HA 4.845 4.845 4.390 0.455 RESID 44 (F): C 174.603 174.603 175.379 -0.776 RESID 44 (F): CA 57.080 57.080 57.537 -0.457 RESID 44 (F): CB 39.654 39.654 37.244 2.410 RESID 44 (F): H 7.659 7.659 8.390 -0.731 RESID 45 (H): N 121.791 121.791 123.859 -2.068 RESID 45 (H): HA 5.291 5.291 4.673 0.618 RESID 45 (H): C 172.655 172.655 175.547 -2.892 RESID 45 (H): CA 54.560 54.560 56.613 -2.053 RESID 45 (H): CB 31.774 31.774 31.396 0.378 RESID 45 (H): H 9.070 9.070 8.240 0.830 RESID 46 (C): N 125.392 125.392 128.516 -3.124 RESID 46 (C): HA 4.542 4.542 4.376 0.166 RESID 46 (C): C 176.525 176.525 174.861 1.664 RESID 46 (C): CA 59.233 59.233 61.694 -2.461 RESID 46 (C): CB 29.948 29.948 27.174 2.774 RESID 46 (C): H 9.189 9.189 8.542 0.647 RESID 47 (N): N 128.827 128.827 115.074 13.753 RESID 47 (N): HA 4.697 4.697 4.851 -0.154 RESID 47 (N): C 175.433 175.433 174.347 1.086 RESID 47 (N): CA 54.982 54.982 54.533 0.449 RESID 47 (N): CB 38.237 38.237 38.655 -0.418 RESID 47 (N): H 9.302 9.302 8.534 0.768 RESID 48 (Q): N 120.952 120.952 119.486 1.466 RESID 48 (Q): HA 4.307 4.307 4.603 -0.296 RESID 48 (Q): C 176.151 176.151 175.929 0.222 RESID 48 (Q): CA 57.832 57.832 56.432 1.400 RESID 48 (Q): CB 29.163 29.163 29.146 0.017 RESID 48 (Q): H 9.139 9.139 8.645 0.494 RESID 49 (C): N 116.176 116.176 116.974 -0.798 RESID 49 (C): HA 5.149 5.149 4.789 0.360 RESID 49 (C): C 175.430 175.430 176.507 -1.077 RESID 49 (C): CA 58.349 58.349 57.947 0.403 RESID 49 (C): CB 32.264 32.264 27.276 4.988 RESID 49 (C): H 8.117 8.117 8.519 -0.402 RESID 50 (G): N 111.724 111.724 110.500 1.224 RESID 50 (G): C 173.758 173.758 174.119 -0.361 RESID 50 (G): CA 45.891 45.891 45.123 0.767 RESID 50 (G): H 8.142 8.142 8.332 -0.190 RESID 51 (A): N 126.041 126.041 125.059 0.982 RESID 51 (A): HA 4.087 4.087 4.065 0.022 RESID 51 (A): C 175.350 175.350 175.662 -0.312 RESID 51 (A): CA 53.505 53.505 52.465 1.040 RESID 51 (A): CB 19.611 19.611 18.684 0.927 RESID 51 (A): H 8.420 8.420 7.835 0.585 RESID 52 (S): N 113.511 113.511 116.478 -2.967 RESID 52 (S): HA 5.255 5.255 4.796 0.459 RESID 52 (S): C 173.002 173.002 173.156 -0.154 RESID 52 (S): CA 56.680 56.680 57.268 -0.588 RESID 52 (S): CB 65.958 65.958 65.993 -0.035 RESID 52 (S): H 7.829 7.829 7.618 0.211 RESID 53 (F): N 117.376 117.376 123.912 -6.536 RESID 53 (F): HA 4.878 4.878 4.962 -0.084 RESID 53 (F): C 174.977 174.977 176.303 -1.326 RESID 53 (F): CA 57.556 57.556 56.606 0.950 RESID 53 (F): CB 43.874 43.874 41.914 1.960 RESID 53 (F): H 8.802 8.802 8.805 -0.003 RESID 54 (T): N 114.290 114.290 112.983 1.307 RESID 54 (T): HA 4.553 4.553 4.552 0.001 RESID 54 (T): C 174.229 174.229 173.828 0.401 RESID 54 (T): CA 63.789 63.789 61.944 1.845 RESID 54 (T): CB 69.491 69.491 69.289 0.202 RESID 54 (T): H 9.129 9.129 8.365 0.764 RESID 55 (Q): N 117.684 117.684 120.455 -2.771 RESID 55 (Q): HA 4.784 4.784 4.699 0.085 RESID 55 (Q): C 176.124 176.124 175.968 0.156 RESID 55 (Q): CA 54.065 54.065 54.823 -0.758 RESID 55 (Q): CB 31.444 31.444 31.260 0.184 RESID 55 (Q): H 7.563 7.563 8.052 -0.489 RESID 56 (K): N 127.497 127.497 124.513 2.984 RESID 56 (K): HA 2.791 2.791 3.414 -0.623 RESID 56 (K): C 178.179 178.179 177.569 0.610 RESID 56 (K): CA 59.297 59.297 58.705 0.592 RESID 56 (K): CB 31.734 31.734 31.518 0.216 RESID 56 (K): H 8.680 8.680 8.511 0.169 RESID 57 (G): N 105.111 105.111 107.514 -2.403 RESID 57 (G): C 176.204 176.204 175.794 0.410 RESID 57 (G): CA 47.070 47.070 47.033 0.037 RESID 57 (G): H 8.900 8.900 8.792 0.108 RESID 58 (N): N 117.732 117.732 119.836 -2.104 RESID 58 (N): HA 4.448 4.448 4.372 0.076 RESID 58 (N): C 177.325 177.325 176.714 0.611 RESID 58 (N): CA 54.912 54.912 55.157 -0.245 RESID 58 (N): CB 37.462 37.462 38.016 -0.554 RESID 58 (N): H 6.958 6.958 7.378 -0.420 RESID 59 (L): N 123.027 123.027 122.316 0.711 RESID 59 (L): HA 3.126 3.126 3.791 -0.665 RESID 59 (L): C 177.352 177.352 177.677 -0.325 RESID 59 (L): CA 57.659 57.659 57.748 -0.089 RESID 59 (L): CB 39.910 39.910 41.809 -1.899 RESID 59 (L): H 6.885 6.885 7.254 -0.369 RESID 60 (L): N 117.860 117.860 117.744 0.116 RESID 60 (L): HA 3.896 3.896 3.878 0.018 RESID 60 (L): C 179.669 179.669 179.127 0.542 RESID 60 (L): CA 58.138 58.138 57.730 0.408 RESID 60 (L): CB 40.632 40.632 41.137 -0.505 RESID 60 (L): H 8.078 8.078 8.280 -0.202 RESID 61 (R): N 117.382 117.382 118.963 -1.581 RESID 61 (R): HA 3.928 3.928 3.938 -0.010 RESID 61 (R): C 177.752 177.752 178.413 -0.661 RESID 61 (R): CA 59.258 59.258 58.782 0.476 RESID 61 (R): CB 30.346 30.346 29.752 0.594 RESID 61 (R): H 7.414 7.414 7.551 -0.137 RESID 62 (H): N 119.118 119.118 119.013 0.105 RESID 62 (H): HA 4.111 4.111 4.427 -0.316 RESID 62 (H): C 176.978 176.978 177.791 -0.813 RESID 62 (H): CA 59.566 59.566 59.459 0.108 RESID 62 (H): CB 28.558 28.558 30.332 -1.774 RESID 62 (H): H 7.360 7.360 7.431 -0.071 RESID 63 (I): N 116.662 116.662 114.930 1.732 RESID 63 (I): HA 3.669 3.669 3.767 -0.098 RESID 63 (I): C 178.526 178.526 177.440 1.086 RESID 63 (I): CA 65.875 65.875 63.706 2.168 RESID 63 (I): CB 38.085 38.085 37.670 0.415 RESID 63 (I): H 8.500 8.500 8.307 0.193 RESID 64 (K): N 119.456 119.456 120.736 -1.280 RESID 64 (K): HA 4.068 4.068 4.101 -0.033 RESID 64 (K): C 178.553 178.553 178.919 -0.366 RESID 64 (K): CA 58.667 58.667 59.318 -0.651 RESID 64 (K): CB 32.004 32.004 32.282 -0.278 RESID 64 (K): H 7.174 7.174 7.556 -0.382 RESID 65 (L): N 118.539 118.539 116.748 1.791 RESID 65 (L): HA 4.064 4.064 4.137 -0.073 RESID 65 (L): C 178.980 178.980 177.723 1.257 RESID 65 (L): CA 56.607 56.607 56.129 0.478 RESID 65 (L): CB 40.977 40.977 41.567 -0.590 RESID 65 (L): H 7.744 7.744 7.296 0.448 RESID 66 (H): N 115.422 115.422 115.663 -0.241 RESID 66 (H): HA 4.733 4.733 4.338 0.395 RESID 66 (H): C 175.671 175.671 175.557 0.114 RESID 66 (H): CA 56.128 56.128 57.663 -1.535 RESID 66 (H): CB 28.573 28.573 30.282 -1.710 RESID 66 (H): H 7.357 7.357 7.811 -0.454 RESID 67 (S): N 115.047 115.047 112.658 2.389 RESID 67 (S): HA 4.459 4.459 4.700 -0.241 RESID 67 (S): C 175.003 175.003 175.259 -0.256 RESID 67 (S): CA 59.246 59.246 56.855 2.391 RESID 67 (S): CB 63.693 63.693 64.957 -1.264 RESID 67 (S): H 7.859 7.859 7.794 0.065 RESID 68 (G): N 110.437 110.437 108.344 2.093 RESID 68 (G): C 173.812 173.812 173.688 0.124 RESID 68 (G): CA 45.307 45.307 45.779 -0.472 RESID 68 (G): H 8.281 8.281 8.603 -0.322 RESID 69 (E): N 120.321 120.321 117.651 2.670 RESID 69 (E): HA 4.280 4.280 4.608 -0.328 RESID 69 (E): C 176.124 176.124 174.578 1.546 RESID 69 (E): CA 56.393 56.393 55.748 0.645 RESID 69 (E): CB 30.396 30.396 31.471 -1.075 RESID 69 (E): H 8.069 8.069 7.596 0.473 RESID 70 (K): N 123.278 123.278 122.904 0.374 RESID 70 (K): HA 4.594 4.594 4.639 -0.045 RESID 70 (K): CA 54.065 54.065 53.594 0.471 RESID 70 (K): CB 32.557 32.557 34.000 -1.443 RESID 70 (K): H 8.349 8.349 8.509 -0.160 RESID 71 (P): HA 4.391 4.391 4.456 -0.065 RESID 71 (P): C 176.178 176.178 176.202 -0.024 RESID 71 (P): CA 63.143 63.143 63.042 0.101 RESID 71 (P): CB 31.837 31.837 31.736 0.101 RESID 72 (F): N 120.324 120.324 126.006 -5.682 RESID 72 (F): HA 4.606 4.606 4.384 0.222 RESID 72 (F): C 174.546 174.546 175.041 -0.495 RESID 72 (F): CA 57.543 57.543 57.849 -0.306 RESID 72 (F): CB 39.501 39.501 39.071 0.430 RESID 72 (F): H 8.177 8.177 8.423 -0.246 N HA C CA CB H RESID 13 (N): 3.806 -0.435 2.197 2.096 0.655 -0.635 RESID 14 (G): 5.635 ----- 1.123 0.266 ----- 0.085 RESID 15 (K): -1.289 -0.388 0.376 1.164 -0.770 -0.130 RESID 16 (L): -0.362 -0.174 -2.742 0.891 0.819 -0.079 RESID 17 (K): -2.888 0.545 -0.590 -1.628 3.404 -0.416 RESID 18 (C): 2.822 -0.160 1.196 1.265 1.571 0.538 RESID 19 (D): 6.537 -0.252 -0.352 1.487 -1.978 0.813 RESID 20 (V): 0.730 -0.508 1.786 4.029 0.042 0.648 RESID 21 (C): -10.021 0.405 1.423 0.004 3.053 -0.417 RESID 22 (G): -0.258 ----- -0.999 1.171 ----- -0.424 RESID 23 (M): -0.149 -0.645 -1.536 1.954 0.855 -0.019 RESID 24 (V): 6.313 0.049 0.676 0.523 -0.798 0.103 RESID 25 (C): 3.922 -0.073 -0.177 -1.020 3.712 0.318 RESID 26 (I): -7.581 -0.253 -1.321 1.284 -1.786 0.049 RESID 27 (G): -2.343 ----- ----- 0.290 ----- -0.993 RESID 28 (P): ----- -0.339 1.894 2.922 -0.758 ----- RESID 29 (N): -1.104 -0.146 1.065 3.799 1.228 -0.043 RESID 30 (V): 5.224 0.107 1.263 0.957 0.133 0.002 RESID 31 (L): 1.217 0.202 -2.193 0.819 0.988 -0.224 RESID 32 (M): -1.076 -0.198 0.402 1.172 0.240 0.531 RESID 33 (V): 0.024 -0.064 1.479 0.691 0.594 -0.356 RESID 34 (H): 2.450 -0.106 0.933 0.067 -1.716 1.113 RESID 35 (K): -1.286 -0.577 -0.922 2.738 -0.835 0.880 RESID 36 (R): -1.102 -0.157 -0.141 0.401 0.035 -0.840 RESID 37 (S): 1.171 -0.108 -0.044 0.693 -1.179 -0.018 RESID 38 (H): -0.088 0.313 0.640 -1.775 -2.243 -0.474 RESID 39 (T): -0.140 0.147 -0.511 -0.434 1.268 -0.683 RESID 40 (G): 1.653 ----- -1.368 -0.286 ----- 0.163 RESID 41 (E): -1.259 0.006 0.366 0.757 2.032 -0.289 RESID 42 (R): -2.804 -0.041 ----- 1.481 -0.482 0.689 RESID 43 (P): ----- -0.181 -0.014 0.950 0.680 ----- RESID 44 (F): -9.041 0.455 -0.776 -0.457 2.410 -0.731 RESID 45 (H): -2.068 0.618 -2.892 -2.053 0.378 0.830 RESID 46 (C): -3.124 0.166 1.664 -2.461 2.774 0.647 RESID 47 (N): 13.753 -0.154 1.086 0.449 -0.418 0.768 RESID 48 (Q): 1.466 -0.296 0.222 1.400 0.017 0.494 RESID 49 (C): -0.798 0.360 -1.077 0.403 4.988 -0.402 RESID 50 (G): 1.224 ----- -0.361 0.767 ----- -0.190 RESID 51 (A): 0.982 0.022 -0.312 1.040 0.927 0.585 RESID 52 (S): -2.967 0.459 -0.154 -0.588 -0.035 0.211 RESID 53 (F): -6.536 -0.084 -1.326 0.950 1.960 -0.003 RESID 54 (T): 1.307 0.001 0.401 1.845 0.202 0.764 RESID 55 (Q): -2.771 0.085 0.156 -0.758 0.184 -0.489 RESID 56 (K): 2.984 -0.623 0.610 0.592 0.216 0.169 RESID 57 (G): -2.403 ----- 0.410 0.037 ----- 0.108 RESID 58 (N): -2.104 0.076 0.611 -0.245 -0.554 -0.420 RESID 59 (L): 0.711 -0.665 -0.325 -0.089 -1.899 -0.369 RESID 60 (L): 0.116 0.018 0.542 0.408 -0.505 -0.202 RESID 61 (R): -1.581 -0.010 -0.661 0.476 0.594 -0.137 RESID 62 (H): 0.105 -0.316 -0.813 0.108 -1.774 -0.071 RESID 63 (I): 1.732 -0.098 1.086 2.168 0.415 0.193 RESID 64 (K): -1.280 -0.033 -0.366 -0.651 -0.278 -0.382 RESID 65 (L): 1.791 -0.073 1.257 0.478 -0.590 0.448 RESID 66 (H): -0.241 0.395 0.114 -1.535 -1.710 -0.454 RESID 67 (S): 2.389 -0.241 -0.256 2.391 -1.264 0.065 RESID 68 (G): 2.093 ----- 0.124 -0.472 ----- -0.322 RESID 69 (E): 2.670 -0.328 1.546 0.645 -1.075 0.473 RESID 70 (K): 0.374 -0.045 ----- 0.471 -1.443 -0.160 RESID 71 (P): ----- -0.065 -0.024 0.101 0.101 ----- RESID 72 (F): -5.682 0.222 -0.495 -0.306 0.430 -0.246 DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 57 Average Difference: -0.015 +/- 3.805 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 61 Average Difference: 0.044 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 58 Average Difference: -0.067 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 61 Average Difference: -0.564 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 54 Average Difference: -0.240 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 57 Average Difference: -0.019 +/- 0.485 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (P): HA 4.260 4.260 4.470 -0.210 RESID 12 (P): C 175.377 175.377 176.183 -0.806 RESID 12 (P): CA 63.385 63.385 62.381 1.004 RESID 12 (P): CB 32.069 32.069 31.999 0.070 RESID 13 (N): N 123.885 123.885 120.929 2.956 RESID 13 (N): HA 4.464 4.464 4.629 -0.165 RESID 13 (N): C 176.178 176.178 175.717 0.461 RESID 13 (N): CA 54.834 54.834 53.078 1.756 RESID 13 (N): CB 41.005 41.005 39.047 1.958 RESID 13 (N): H 8.001 8.001 8.463 -0.462 RESID 14 (G): N 113.831 113.831 108.558 5.273 RESID 14 (G): C 174.152 174.152 174.178 -0.026 RESID 14 (G): CA 45.365 45.365 44.836 0.529 RESID 14 (G): H 8.367 8.367 8.583 -0.216 RESID 15 (K): N 119.903 119.903 125.517 -5.614 RESID 15 (K): HA 4.297 4.297 4.485 -0.188 RESID 15 (K): C 176.217 176.217 175.933 0.284 RESID 15 (K): CA 56.921 56.921 55.296 1.625 RESID 15 (K): CB 32.804 32.804 31.936 0.868 RESID 15 (K): H 8.200 8.200 8.464 -0.264 RESID 16 (L): N 122.670 122.670 124.165 -1.495 RESID 16 (L): HA 4.454 4.454 4.539 -0.085 RESID 16 (L): C 173.805 173.805 176.523 -2.718 RESID 16 (L): CA 55.080 55.080 54.915 0.165 RESID 16 (L): CB 41.852 41.852 41.014 0.838 RESID 16 (L): H 8.394 8.394 8.456 -0.062 RESID 17 (K): N 120.445 120.445 125.638 -5.193 RESID 17 (K): HA 4.877 4.877 4.559 0.318 RESID 17 (K): C 175.777 175.777 174.786 0.991 RESID 17 (K): CA 54.489 54.489 55.670 -1.181 RESID 17 (K): CB 35.154 35.154 33.812 1.342 RESID 17 (K): H 8.026 8.026 8.727 -0.701 RESID 18 (C): N 127.176 127.176 119.161 8.015 RESID 18 (C): HA 4.227 4.227 5.177 -0.950 RESID 18 (C): C 176.551 176.551 173.604 2.947 RESID 18 (C): CA 60.677 60.677 58.785 1.891 RESID 18 (C): CB 29.821 29.821 29.291 0.530 RESID 18 (C): H 9.071 9.071 9.156 -0.085 RESID 19 (D): N 130.419 130.419 121.343 9.076 RESID 19 (D): HA 4.364 4.364 4.453 -0.089 RESID 19 (D): C 175.433 175.433 174.977 0.456 RESID 19 (D): CA 55.671 55.671 54.448 1.223 RESID 19 (D): CB 39.613 39.613 41.039 -1.426 RESID 19 (D): H 9.137 9.137 8.646 0.491 RESID 20 (V): N 123.067 123.067 124.723 -1.656 RESID 20 (V): HA 3.822 3.822 4.006 -0.184 RESID 20 (V): C 177.009 177.009 176.754 0.255 RESID 20 (V): CA 65.362 65.362 62.916 2.446 RESID 20 (V): CB 32.970 32.970 32.151 0.819 RESID 20 (V): H 9.022 9.022 8.744 0.278 RESID 21 (C): N 115.484 115.484 119.139 -3.655 RESID 21 (C): HA 5.115 5.115 4.192 0.923 RESID 21 (C): C 176.178 176.178 174.754 1.424 RESID 21 (C): CA 58.067 58.067 59.123 -1.056 RESID 21 (C): CB 33.096 33.096 25.872 7.224 RESID 21 (C): H 8.092 8.092 8.237 -0.145 RESID 22 (G): N 113.222 113.222 107.677 5.545 RESID 22 (G): C 173.028 173.028 171.793 1.235 RESID 22 (G): CA 45.741 45.741 45.041 0.700 RESID 22 (G): H 7.931 7.931 7.694 0.237 RESID 23 (M): N 122.930 122.930 117.110 5.820 RESID 23 (M): HA 4.075 4.075 4.706 -0.631 RESID 23 (M): C 174.950 174.950 174.931 0.019 RESID 23 (M): CA 57.226 57.226 55.674 1.552 RESID 23 (M): CB 33.750 33.750 34.304 -0.554 RESID 23 (M): H 8.276 8.276 7.921 0.355 RESID 24 (V): N 126.800 126.800 121.534 5.266 RESID 24 (V): HA 4.330 4.330 3.812 0.518 RESID 24 (V): C 176.124 176.124 174.249 1.875 RESID 24 (V): CA 62.581 62.581 63.804 -1.224 RESID 24 (V): CB 31.843 31.843 30.868 0.975 RESID 24 (V): H 8.466 8.466 8.208 0.258 RESID 25 (C): N 125.377 125.377 124.014 1.363 RESID 25 (C): HA 4.729 4.729 4.729 -0.000 RESID 25 (C): C 173.829 173.829 174.103 -0.274 RESID 25 (C): CA 57.510 57.510 58.032 -0.522 RESID 25 (C): CB 31.649 31.649 29.590 2.059 RESID 25 (C): H 8.720 8.720 8.050 0.670 RESID 26 (I): N 119.435 119.435 121.431 -1.996 RESID 26 (I): HA 4.170 4.170 3.976 0.194 RESID 26 (I): C 175.334 175.334 175.709 -0.375 RESID 26 (I): CA 61.946 61.946 61.555 0.391 RESID 26 (I): CB 37.870 37.870 37.847 0.022 RESID 26 (I): H 8.407 8.407 8.314 0.093 RESID 27 (G): N 109.455 109.455 114.868 -5.413 RESID 27 (G): CA 44.598 44.598 44.105 0.493 RESID 27 (G): H 7.444 7.444 8.303 -0.859 RESID 28 (P): HA 4.180 4.180 4.442 -0.262 RESID 28 (P): C 178.526 178.526 176.681 1.845 RESID 28 (P): CA 65.014 65.014 61.967 3.047 RESID 28 (P): CB 31.748 31.748 32.994 -1.246 RESID 29 (N): N 118.871 118.871 116.723 2.148 RESID 29 (N): HA 4.574 4.574 4.654 -0.080 RESID 29 (N): C 176.925 176.925 176.389 0.536 RESID 29 (N): CA 56.454 56.454 52.657 3.797 RESID 29 (N): CB 37.481 37.481 38.362 -0.881 RESID 29 (N): H 8.722 8.722 8.532 0.190 RESID 30 (V): N 120.904 120.904 118.094 2.810 RESID 30 (V): HA 3.717 3.717 3.871 -0.154 RESID 30 (V): C 178.526 178.526 176.591 1.935 RESID 30 (V): CA 65.881 65.881 64.622 1.259 RESID 30 (V): CB 31.840 31.840 31.583 0.257 RESID 30 (V): H 7.475 7.475 7.767 -0.292 RESID 31 (L): N 120.665 120.665 120.812 -0.147 RESID 31 (L): HA 4.467 4.467 4.010 0.457 RESID 31 (L): C 177.379 177.379 178.480 -1.101 RESID 31 (L): CA 58.102 58.102 57.499 0.603 RESID 31 (L): CB 41.367 41.367 41.754 -0.387 RESID 31 (L): H 7.853 7.853 7.696 0.157 RESID 32 (M): N 117.671 117.671 118.305 -0.634 RESID 32 (M): HA 4.099 4.099 4.178 -0.079 RESID 32 (M): C 178.927 178.927 178.094 0.833 RESID 32 (M): CA 59.015 59.015 58.804 0.211 RESID 32 (M): CB 32.105 32.105 32.427 -0.322 RESID 32 (M): H 7.974 7.974 7.566 0.408 RESID 33 (V): N 119.384 119.384 119.142 0.242 RESID 33 (V): HA 3.542 3.542 3.553 -0.011 RESID 33 (V): C 179.275 179.275 177.209 2.066 RESID 33 (V): CA 66.653 66.653 65.382 1.271 RESID 33 (V): CB 31.815 31.815 31.726 0.089 RESID 33 (V): H 7.747 7.747 7.578 0.169 RESID 34 (H): N 120.938 120.938 119.946 0.992 RESID 34 (H): HA 4.220 4.220 4.128 0.092 RESID 34 (H): C 178.486 178.486 177.386 1.100 RESID 34 (H): CA 59.798 59.798 60.851 -1.053 RESID 34 (H): CB 28.036 28.036 29.849 -1.812 RESID 34 (H): H 8.664 8.664 8.214 0.450 RESID 35 (K): N 119.725 119.725 117.577 2.148 RESID 35 (K): HA 3.716 3.716 4.154 -0.438 RESID 35 (K): C 178.526 178.526 179.025 -0.499 RESID 35 (K): CA 60.666 60.666 59.397 1.270 RESID 35 (K): CB 31.428 31.428 32.352 -0.924 RESID 35 (K): H 9.034 9.034 7.969 1.065 RESID 36 (R): N 118.491 118.491 119.925 -1.434 RESID 36 (R): HA 4.149 4.149 4.208 -0.059 RESID 36 (R): C 177.752 177.752 178.109 -0.357 RESID 36 (R): CA 58.107 58.107 58.419 -0.312 RESID 36 (R): CB 29.714 29.714 29.831 -0.117 RESID 36 (R): H 7.458 7.458 7.786 -0.328 RESID 37 (S): N 113.811 113.811 113.820 -0.009 RESID 37 (S): HA 4.202 4.202 4.374 -0.172 RESID 37 (S): C 174.576 174.576 176.354 -1.778 RESID 37 (S): CA 60.412 60.412 61.012 -0.600 RESID 37 (S): CB 62.129 62.129 63.158 -1.029 RESID 37 (S): H 7.771 7.771 8.042 -0.271 RESID 38 (H): N 118.829 118.829 119.568 -0.739 RESID 38 (H): HA 4.994 4.994 4.451 0.543 RESID 38 (H): C 174.977 174.977 176.971 -1.994 RESID 38 (H): CA 54.798 54.798 58.902 -4.104 RESID 38 (H): CB 28.317 28.317 30.372 -2.055 RESID 38 (H): H 7.265 7.265 7.395 -0.130 RESID 39 (T): N 113.289 113.289 112.101 1.188 RESID 39 (T): HA 4.353 4.353 3.922 0.431 RESID 39 (T): C 174.977 174.977 175.494 -0.517 RESID 39 (T): CA 62.252 62.252 64.070 -1.818 RESID 39 (T): CB 69.773 69.773 67.904 1.869 RESID 39 (T): H 7.814 7.814 8.370 -0.556 RESID 40 (G): N 110.879 110.879 111.330 -0.451 RESID 40 (G): C 173.802 173.802 171.642 2.160 RESID 40 (G): CA 45.173 45.173 44.544 0.629 RESID 40 (G): H 8.425 8.425 7.909 0.516 RESID 41 (E): N 120.081 120.081 122.578 -2.497 RESID 41 (E): HA 4.222 4.222 4.546 -0.324 RESID 41 (E): C 176.151 176.151 176.297 -0.146 RESID 41 (E): CA 56.710 56.710 55.426 1.284 RESID 41 (E): CB 30.550 30.550 30.572 -0.022 RESID 41 (E): H 8.127 8.127 8.441 -0.314 RESID 42 (R): N 121.379 121.379 126.230 -4.851 RESID 42 (R): HA 4.530 4.530 4.174 0.356 RESID 42 (R): CA 53.378 53.378 54.309 -0.931 RESID 42 (R): CB 30.025 30.025 29.014 1.011 RESID 42 (R): H 8.370 8.370 8.509 -0.139 RESID 43 (P): HA 4.260 4.260 4.237 0.023 RESID 43 (P): C 176.151 176.151 175.731 0.420 RESID 43 (P): CA 63.652 63.652 62.768 0.884 RESID 43 (P): CB 32.069 32.069 31.899 0.170 RESID 44 (F): N 116.589 116.589 112.625 3.964 RESID 44 (F): HA 4.845 4.845 4.271 0.574 RESID 44 (F): C 174.603 174.603 174.465 0.138 RESID 44 (F): CA 57.080 57.080 58.437 -1.357 RESID 44 (F): CB 39.654 39.654 36.001 3.653 RESID 44 (F): H 7.659 7.659 7.949 -0.290 RESID 45 (H): N 121.791 121.791 118.111 3.680 RESID 45 (H): HA 5.291 5.291 4.748 0.543 RESID 45 (H): C 172.655 172.655 174.726 -2.071 RESID 45 (H): CA 54.560 54.560 55.562 -1.002 RESID 45 (H): CB 31.774 31.774 30.899 0.875 RESID 45 (H): H 9.070 9.070 7.900 1.170 RESID 46 (C): N 125.392 125.392 127.330 -1.938 RESID 46 (C): HA 4.542 4.542 4.437 0.105 RESID 46 (C): C 176.525 176.525 175.480 1.045 RESID 46 (C): CA 59.233 59.233 58.321 0.912 RESID 46 (C): CB 29.948 29.948 28.472 1.476 RESID 46 (C): H 9.189 9.189 8.268 0.921 RESID 47 (N): N 128.827 128.827 125.522 3.305 RESID 47 (N): HA 4.697 4.697 4.340 0.357 RESID 47 (N): C 175.433 175.433 175.946 -0.513 RESID 47 (N): CA 54.982 54.982 55.857 -0.875 RESID 47 (N): CB 38.237 38.237 38.481 -0.244 RESID 47 (N): H 9.302 9.302 8.672 0.630 RESID 48 (Q): N 120.952 120.952 120.028 0.924 RESID 48 (Q): HA 4.307 4.307 4.449 -0.142 RESID 48 (Q): C 176.151 176.151 174.593 1.558 RESID 48 (Q): CA 57.832 57.832 55.406 2.426 RESID 48 (Q): CB 29.163 29.163 27.166 1.997 RESID 48 (Q): H 9.139 9.139 8.320 0.819 RESID 49 (C): N 116.176 116.176 118.054 -1.878 RESID 49 (C): HA 5.149 5.149 4.823 0.326 RESID 49 (C): C 175.430 175.430 175.263 0.167 RESID 49 (C): CA 58.349 58.349 59.288 -0.939 RESID 49 (C): CB 32.264 32.264 29.889 2.375 RESID 49 (C): H 8.117 8.117 8.409 -0.292 RESID 50 (G): N 111.724 111.724 112.275 -0.551 RESID 50 (G): C 173.758 173.758 173.385 0.373 RESID 50 (G): CA 45.891 45.891 45.481 0.410 RESID 50 (G): H 8.142 8.142 8.074 0.068 RESID 51 (A): N 126.041 126.041 124.479 1.562 RESID 51 (A): HA 4.087 4.087 4.404 -0.317 RESID 51 (A): C 175.350 175.350 175.882 -0.532 RESID 51 (A): CA 53.505 53.505 50.916 2.589 RESID 51 (A): CB 19.611 19.611 20.120 -0.509 RESID 51 (A): H 8.420 8.420 7.547 0.873 RESID 52 (S): N 113.511 113.511 118.737 -5.226 RESID 52 (S): HA 5.255 5.255 4.723 0.532 RESID 52 (S): C 173.002 173.002 173.301 -0.299 RESID 52 (S): CA 56.680 56.680 56.727 -0.047 RESID 52 (S): CB 65.958 65.958 63.451 2.507 RESID 52 (S): H 7.829 7.829 8.323 -0.494 RESID 53 (F): N 117.376 117.376 125.964 -8.588 RESID 53 (F): HA 4.878 4.878 4.935 -0.057 RESID 53 (F): C 174.977 174.977 175.902 -0.925 RESID 53 (F): CA 57.556 57.556 56.961 0.595 RESID 53 (F): CB 43.874 43.874 41.565 2.309 RESID 53 (F): H 8.802 8.802 8.212 0.590 RESID 54 (T): N 114.290 114.290 115.589 -1.299 RESID 54 (T): HA 4.553 4.553 4.448 0.105 RESID 54 (T): C 174.229 174.229 174.806 -0.577 RESID 54 (T): CA 63.789 63.789 62.905 0.884 RESID 54 (T): CB 69.491 69.491 69.469 0.022 RESID 54 (T): H 9.129 9.129 8.937 0.192 RESID 55 (Q): N 117.684 117.684 117.509 0.175 RESID 55 (Q): HA 4.784 4.784 3.834 0.950 RESID 55 (Q): C 176.124 176.124 174.836 1.288 RESID 55 (Q): CA 54.065 54.065 53.823 0.242 RESID 55 (Q): CB 31.444 31.444 31.756 -0.312 RESID 55 (Q): H 7.563 7.563 7.569 -0.006 RESID 56 (K): N 127.497 127.497 120.153 7.344 RESID 56 (K): HA 2.791 2.791 3.868 -1.077 RESID 56 (K): C 178.179 178.179 178.218 -0.039 RESID 56 (K): CA 59.297 59.297 59.010 0.287 RESID 56 (K): CB 31.734 31.734 32.225 -0.491 RESID 56 (K): H 8.680 8.680 8.224 0.456 RESID 57 (G): N 105.111 105.111 107.079 -1.968 RESID 57 (G): C 176.204 176.204 175.994 0.210 RESID 57 (G): CA 47.070 47.070 46.943 0.127 RESID 57 (G): H 8.900 8.900 8.555 0.345 RESID 58 (N): N 117.732 117.732 120.281 -2.549 RESID 58 (N): HA 4.448 4.448 4.265 0.183 RESID 58 (N): C 177.325 177.325 177.083 0.242 RESID 58 (N): CA 54.912 54.912 55.144 -0.232 RESID 58 (N): CB 37.462 37.462 37.932 -0.470 RESID 58 (N): H 6.958 6.958 7.307 -0.349 RESID 59 (L): N 123.027 123.027 122.046 0.981 RESID 59 (L): HA 3.126 3.126 3.962 -0.836 RESID 59 (L): C 177.352 177.352 177.883 -0.531 RESID 59 (L): CA 57.659 57.659 57.697 -0.038 RESID 59 (L): CB 39.910 39.910 42.014 -2.104 RESID 59 (L): H 6.885 6.885 7.260 -0.375 RESID 60 (L): N 117.860 117.860 116.865 0.995 RESID 60 (L): HA 3.896 3.896 3.983 -0.087 RESID 60 (L): C 179.669 179.669 178.970 0.699 RESID 60 (L): CA 58.138 58.138 57.444 0.694 RESID 60 (L): CB 40.632 40.632 41.369 -0.737 RESID 60 (L): H 8.078 8.078 8.347 -0.269 RESID 61 (R): N 117.382 117.382 118.447 -1.065 RESID 61 (R): HA 3.928 3.928 4.028 -0.100 RESID 61 (R): C 177.752 177.752 178.146 -0.394 RESID 61 (R): CA 59.258 59.258 58.740 0.518 RESID 61 (R): CB 30.346 30.346 30.398 -0.052 RESID 61 (R): H 7.414 7.414 7.371 0.043 RESID 62 (H): N 119.118 119.118 119.312 -0.194 RESID 62 (H): HA 4.111 4.111 4.303 -0.192 RESID 62 (H): C 176.978 176.978 177.874 -0.896 RESID 62 (H): CA 59.566 59.566 59.684 -0.118 RESID 62 (H): CB 28.558 28.558 30.108 -1.550 RESID 62 (H): H 7.360 7.360 7.620 -0.260 RESID 63 (I): N 116.662 116.662 115.021 1.641 RESID 63 (I): HA 3.669 3.669 4.039 -0.370 RESID 63 (I): C 178.526 178.526 177.201 1.325 RESID 63 (I): CA 65.875 65.875 64.431 1.444 RESID 63 (I): CB 38.085 38.085 37.715 0.369 RESID 63 (I): H 8.500 8.500 8.307 0.193 RESID 64 (K): N 119.456 119.456 119.874 -0.418 RESID 64 (K): HA 4.068 4.068 4.032 0.036 RESID 64 (K): C 178.553 178.553 178.678 -0.125 RESID 64 (K): CA 58.667 58.667 59.001 -0.334 RESID 64 (K): CB 32.004 32.004 31.893 0.111 RESID 64 (K): H 7.174 7.174 7.462 -0.288 RESID 65 (L): N 118.539 118.539 118.135 0.404 RESID 65 (L): HA 4.064 4.064 3.912 0.152 RESID 65 (L): C 178.980 178.980 178.558 0.422 RESID 65 (L): CA 56.607 56.607 57.217 -0.610 RESID 65 (L): CB 40.977 40.977 41.538 -0.561 RESID 65 (L): H 7.744 7.744 7.343 0.401 RESID 66 (H): N 115.422 115.422 115.178 0.244 RESID 66 (H): HA 4.733 4.733 4.390 0.343 RESID 66 (H): C 175.671 175.671 175.943 -0.272 RESID 66 (H): CA 56.128 56.128 57.765 -1.637 RESID 66 (H): CB 28.573 28.573 30.273 -1.700 RESID 66 (H): H 7.357 7.357 7.510 -0.153 RESID 67 (S): N 115.047 115.047 111.970 3.077 RESID 67 (S): HA 4.459 4.459 4.207 0.252 RESID 67 (S): C 175.003 175.003 175.315 -0.312 RESID 67 (S): CA 59.246 59.246 59.029 0.217 RESID 67 (S): CB 63.693 63.693 62.386 1.307 RESID 67 (S): H 7.859 7.859 7.892 -0.033 RESID 68 (G): N 110.437 110.437 109.479 0.958 RESID 68 (G): C 173.812 173.812 174.357 -0.545 RESID 68 (G): CA 45.307 45.307 45.958 -0.651 RESID 68 (G): H 8.281 8.281 7.998 0.283 RESID 69 (E): N 120.321 120.321 120.568 -0.247 RESID 69 (E): HA 4.280 4.280 4.658 -0.378 RESID 69 (E): C 176.124 176.124 174.732 1.392 RESID 69 (E): CA 56.393 56.393 55.910 0.483 RESID 69 (E): CB 30.396 30.396 30.138 0.258 RESID 69 (E): H 8.069 8.069 8.542 -0.473 RESID 70 (K): N 123.278 123.278 122.617 0.661 RESID 70 (K): HA 4.594 4.594 4.770 -0.176 RESID 70 (K): CA 54.065 54.065 53.462 0.604 RESID 70 (K): CB 32.557 32.557 33.509 -0.952 RESID 70 (K): H 8.349 8.349 8.151 0.198 RESID 71 (P): HA 4.391 4.391 4.393 -0.002 RESID 71 (P): C 176.178 176.178 176.733 -0.555 RESID 71 (P): CA 63.143 63.143 64.113 -0.970 RESID 71 (P): CB 31.837 31.837 32.202 -0.364 RESID 72 (F): N 120.324 120.324 120.612 -0.288 RESID 72 (F): HA 4.606 4.606 4.587 0.019 RESID 72 (F): C 174.546 174.546 175.158 -0.612 RESID 72 (F): CA 57.543 57.543 56.467 1.076 RESID 72 (F): CB 39.501 39.501 38.017 1.484 RESID 72 (F): H 8.177 8.177 7.974 0.203 N HA C CA CB H RESID 13 (N): 2.956 -0.165 0.461 1.756 1.958 -0.462 RESID 14 (G): 5.273 ----- -0.026 0.529 ----- -0.216 RESID 15 (K): -5.614 -0.188 0.284 1.625 0.868 -0.264 RESID 16 (L): -1.495 -0.085 -2.718 0.165 0.838 -0.062 RESID 17 (K): -5.193 0.318 0.991 -1.181 1.342 -0.701 RESID 18 (C): 8.015 -0.950 2.947 1.891 0.530 -0.085 RESID 19 (D): 9.076 -0.089 0.456 1.223 -1.426 0.491 RESID 20 (V): -1.656 -0.184 0.255 2.446 0.819 0.278 RESID 21 (C): -3.655 0.923 1.424 -1.056 7.224 -0.145 RESID 22 (G): 5.545 ----- 1.235 0.700 ----- 0.237 RESID 23 (M): 5.820 -0.631 0.019 1.552 -0.554 0.355 RESID 24 (V): 5.266 0.518 1.875 -1.224 0.975 0.258 RESID 25 (C): 1.363 -0.000 -0.274 -0.522 2.059 0.670 RESID 26 (I): -1.996 0.194 -0.375 0.391 0.022 0.093 RESID 27 (G): -5.413 ----- ----- 0.493 ----- -0.859 RESID 28 (P): ----- -0.262 1.845 3.047 -1.246 ----- RESID 29 (N): 2.148 -0.080 0.536 3.797 -0.881 0.190 RESID 30 (V): 2.810 -0.154 1.935 1.259 0.257 -0.292 RESID 31 (L): -0.147 0.457 -1.101 0.603 -0.387 0.157 RESID 32 (M): -0.634 -0.079 0.833 0.211 -0.322 0.408 RESID 33 (V): 0.242 -0.011 2.066 1.271 0.089 0.169 RESID 34 (H): 0.992 0.092 1.100 -1.053 -1.812 0.450 RESID 35 (K): 2.148 -0.438 -0.499 1.270 -0.924 1.065 RESID 36 (R): -1.434 -0.059 -0.357 -0.312 -0.117 -0.328 RESID 37 (S): -0.009 -0.172 -1.778 -0.600 -1.029 -0.271 RESID 38 (H): -0.739 0.543 -1.994 -4.104 -2.055 -0.130 RESID 39 (T): 1.188 0.431 -0.517 -1.818 1.869 -0.556 RESID 40 (G): -0.451 ----- 2.160 0.629 ----- 0.516 RESID 41 (E): -2.497 -0.324 -0.146 1.284 -0.022 -0.314 RESID 42 (R): -4.851 0.356 ----- -0.931 1.011 -0.139 RESID 43 (P): ----- 0.023 0.420 0.884 0.170 ----- RESID 44 (F): 3.964 0.574 0.138 -1.357 3.653 -0.290 RESID 45 (H): 3.680 0.543 -2.071 -1.002 0.875 1.170 RESID 46 (C): -1.938 0.105 1.045 0.912 1.476 0.921 RESID 47 (N): 3.305 0.357 -0.513 -0.875 -0.244 0.630 RESID 48 (Q): 0.924 -0.142 1.558 2.426 1.997 0.819 RESID 49 (C): -1.878 0.326 0.167 -0.939 2.375 -0.292 RESID 50 (G): -0.551 ----- 0.373 0.410 ----- 0.068 RESID 51 (A): 1.562 -0.317 -0.532 2.589 -0.509 0.873 RESID 52 (S): -5.226 0.532 -0.299 -0.047 2.507 -0.494 RESID 53 (F): -8.588 -0.057 -0.925 0.595 2.309 0.590 RESID 54 (T): -1.299 0.105 -0.577 0.884 0.022 0.192 RESID 55 (Q): 0.175 0.950 1.288 0.242 -0.312 -0.006 RESID 56 (K): 7.344 -1.077 -0.039 0.287 -0.491 0.456 RESID 57 (G): -1.968 ----- 0.210 0.127 ----- 0.345 RESID 58 (N): -2.549 0.183 0.242 -0.232 -0.470 -0.349 RESID 59 (L): 0.981 -0.836 -0.531 -0.038 -2.104 -0.375 RESID 60 (L): 0.995 -0.087 0.699 0.694 -0.737 -0.269 RESID 61 (R): -1.065 -0.100 -0.394 0.518 -0.052 0.043 RESID 62 (H): -0.194 -0.192 -0.896 -0.118 -1.550 -0.260 RESID 63 (I): 1.641 -0.370 1.325 1.444 0.369 0.193 RESID 64 (K): -0.418 0.036 -0.125 -0.334 0.111 -0.288 RESID 65 (L): 0.404 0.152 0.422 -0.610 -0.561 0.401 RESID 66 (H): 0.244 0.343 -0.272 -1.637 -1.700 -0.153 RESID 67 (S): 3.077 0.252 -0.312 0.217 1.307 -0.033 RESID 68 (G): 0.958 ----- -0.545 -0.651 ----- 0.283 RESID 69 (E): -0.247 -0.378 1.392 0.483 0.258 -0.473 RESID 70 (K): 0.661 -0.176 ----- 0.604 -0.952 0.198 RESID 71 (P): ----- -0.002 -0.555 -0.970 -0.364 ----- RESID 72 (F): -0.288 0.019 -0.612 1.076 1.484 0.203 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 57 Average Difference: -0.364 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 61 Average Difference: -0.020 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 58 Average Difference: -0.171 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 61 Average Difference: -0.327 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.602 ppm Count: 54 Average Difference: -0.334 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 57 Average Difference: -0.081 +/- 0.445 ppm