For BMRB entry 18437: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.829 1.900 RESID 73 (D): HA 4.620 4.620 4.818 -0.198 RESID 73 (D): CA 54.246 54.246 54.217 0.029 RESID 73 (D): CB 41.077 41.077 41.437 -0.360 RESID 73 (D): H 8.508 8.508 8.543 -0.035 RESID 74 (T): N 114.613 114.613 113.727 0.886 RESID 74 (T): HA 4.328 4.328 4.465 -0.137 RESID 74 (T): CA 62.046 62.046 62.128 -0.082 RESID 74 (T): CB 69.779 69.779 70.701 -0.922 RESID 74 (T): H 8.047 8.047 7.889 0.158 RESID 75 (V): N 123.803 123.803 121.081 2.722 RESID 75 (V): HA 4.123 4.123 3.835 0.288 RESID 75 (V): CA 62.272 62.272 62.921 -0.649 RESID 75 (V): CB 32.873 32.873 31.206 1.667 RESID 75 (V): H 8.225 8.225 8.022 0.203 RESID 76 (I): N 126.050 126.050 121.625 4.425 RESID 76 (I): HA 4.172 4.172 4.390 -0.218 RESID 76 (I): CA 60.469 60.469 59.773 0.696 RESID 76 (I): CB 38.570 38.570 38.146 0.424 RESID 76 (I): H 8.349 8.349 7.702 0.647 RESID 77 (L): N 127.505 127.505 130.392 -2.887 RESID 77 (L): HA 4.374 4.374 4.487 -0.113 RESID 77 (L): CA 55.042 55.042 54.480 0.562 RESID 77 (L): CB 42.700 42.700 41.801 0.899 RESID 77 (L): H 8.408 8.408 8.684 -0.276 RESID 78 (D): N 122.422 122.422 125.272 -2.850 RESID 78 (D): HA 4.809 4.809 4.929 -0.120 RESID 78 (D): CA 53.746 53.746 54.431 -0.685 RESID 78 (D): CB 41.327 41.327 43.131 -1.804 RESID 78 (D): H 8.468 8.468 8.393 0.075 RESID 79 (T): N 115.682 115.682 115.142 0.540 RESID 79 (T): HA 4.237 4.237 4.459 -0.222 RESID 79 (T): CA 62.272 62.272 61.444 0.828 RESID 79 (T): CB 68.766 68.766 68.814 -0.048 RESID 79 (T): H 8.447 8.447 8.164 0.283 RESID 80 (S): N 118.485 118.485 116.202 2.283 RESID 80 (S): HA 4.349 4.349 4.077 0.272 RESID 80 (S): CA 60.346 60.346 59.573 0.773 RESID 80 (S): CB 63.372 63.372 62.782 0.590 RESID 80 (S): H 8.521 8.521 8.295 0.226 RESID 81 (E): N 121.082 121.082 120.106 0.976 RESID 81 (E): HA 4.399 4.399 4.471 -0.072 RESID 81 (E): CA 55.946 55.946 55.489 0.457 RESID 81 (E): CB 30.073 30.073 30.261 -0.188 RESID 81 (E): H 8.192 8.192 8.226 -0.034 RESID 82 (L): N 120.855 120.855 122.472 -1.617 RESID 82 (L): HA 4.486 4.486 4.521 -0.035 RESID 82 (L): CA 54.319 54.319 55.046 -0.727 RESID 82 (L): CB 43.302 43.302 42.432 0.870 RESID 82 (L): H 7.804 7.804 8.373 -0.569 RESID 83 (V): N 119.700 119.700 119.053 0.647 RESID 83 (V): HA 4.429 4.429 4.580 -0.151 RESID 83 (V): CA 60.069 60.069 60.068 0.001 RESID 83 (V): CB 34.830 34.830 34.847 -0.017 RESID 83 (V): H 9.270 9.270 8.963 0.307 RESID 84 (T): N 118.866 118.866 123.518 -4.652 RESID 84 (T): HA 4.838 4.838 4.221 0.617 RESID 84 (T): CA 62.246 62.246 63.207 -0.961 RESID 84 (T): CB 68.463 68.463 69.129 -0.666 RESID 84 (T): H 8.380 8.380 8.541 -0.161 RESID 85 (V): N 120.684 120.684 128.325 -7.641 RESID 85 (V): HA 4.786 4.786 4.405 0.381 RESID 85 (V): CA 57.719 57.719 59.873 -2.154 RESID 85 (V): CB 35.000 35.000 35.285 -0.285 RESID 85 (V): H 8.678 8.678 8.336 0.342 RESID 86 (V): N 116.897 116.897 128.988 -12.091 RESID 86 (V): HA 4.583 4.583 5.007 -0.424 RESID 86 (V): CA 60.546 60.546 58.492 2.054 RESID 86 (V): CB 34.700 34.700 35.541 -0.841 RESID 86 (V): H 8.926 8.926 8.974 -0.048 RESID 87 (A): N 127.774 127.774 131.056 -3.282 RESID 87 (A): HA 4.357 4.357 4.522 -0.165 RESID 87 (A): CA 53.527 53.527 52.401 1.126 RESID 87 (A): CB 19.248 19.248 19.765 -0.517 RESID 87 (A): H 8.508 8.508 8.413 0.095 RESID 88 (L): N 122.162 122.162 121.839 0.323 RESID 88 (L): HA 4.565 4.565 4.652 -0.087 RESID 88 (L): CA 55.019 55.019 55.911 -0.892 RESID 88 (L): CB 42.700 42.700 42.546 0.154 RESID 88 (L): H 9.104 9.104 8.977 0.127 RESID 89 (V): N 112.263 112.263 113.602 -1.339 RESID 89 (V): HA 4.532 4.532 4.475 0.057 RESID 89 (V): CA 58.446 58.446 59.383 -0.937 RESID 89 (V): CB 36.300 36.300 35.163 1.137 RESID 89 (V): H 7.444 7.444 7.573 -0.129 RESID 90 (K): N 118.799 118.799 122.299 -3.500 RESID 90 (K): HA 4.582 4.582 4.222 0.360 RESID 90 (K): CA 56.946 56.946 57.134 -0.188 RESID 90 (K): CB 32.573 32.573 30.945 1.628 RESID 90 (K): H 8.198 8.198 8.361 -0.163 RESID 91 (L): N 124.814 124.814 125.920 -1.106 RESID 91 (L): HA 4.750 4.750 4.759 -0.009 RESID 91 (L): CA 54.132 54.132 54.507 -0.375 RESID 91 (L): CB 46.400 46.400 46.564 -0.164 RESID 91 (L): H 8.351 8.351 7.875 0.476 RESID 92 (H): N 121.971 121.971 123.261 -1.290 RESID 92 (H): HA 5.112 5.112 4.864 0.248 RESID 92 (H): CA 55.553 55.553 55.004 0.549 RESID 92 (H): CB 30.227 30.227 30.197 0.030 RESID 92 (H): H 8.555 8.555 8.575 -0.020 RESID 93 (T): N 119.332 119.332 117.566 1.766 RESID 93 (T): HA 4.492 4.492 4.483 0.009 RESID 93 (T): CA 59.546 59.546 60.471 -0.925 RESID 93 (T): CB 69.472 69.472 70.316 -0.844 RESID 93 (T): H 8.182 8.182 8.017 0.165 RESID 94 (D): N 121.861 121.861 127.215 -5.354 RESID 94 (D): HA 4.979 4.979 5.229 -0.250 RESID 94 (D): CA 53.673 53.673 53.533 0.140 RESID 94 (D): CB 41.027 41.027 41.146 -0.119 RESID 94 (D): H 8.133 8.133 8.515 -0.382 RESID 95 (A): N 125.785 125.785 126.614 -0.829 RESID 95 (A): HA 5.153 5.153 4.700 0.453 RESID 95 (A): CA 50.916 50.916 51.014 -0.098 RESID 95 (A): CB 24.090 24.090 21.928 2.162 RESID 95 (A): H 7.992 7.992 8.547 -0.555 RESID 96 (L): N 120.726 120.726 125.401 -4.675 RESID 96 (L): HA 5.311 5.311 4.483 0.828 RESID 96 (L): CA 53.416 53.416 53.782 -0.366 RESID 96 (L): CB 46.000 46.000 42.522 3.478 RESID 96 (L): H 8.661 8.661 8.603 0.058 RESID 97 (H): N 121.175 121.175 125.516 -4.341 RESID 97 (H): HA 4.269 4.269 4.372 -0.103 RESID 97 (H): CA 58.316 58.316 56.782 1.534 RESID 97 (H): CB 30.973 30.973 30.867 0.106 RESID 97 (H): H 8.725 8.725 8.098 0.627 RESID 98 (A): N 126.618 126.618 129.853 -3.235 RESID 98 (A): HA 3.759 3.759 4.303 -0.544 RESID 98 (A): CA 56.672 56.672 54.067 2.605 RESID 98 (A): CB 19.377 19.377 19.311 0.066 RESID 98 (A): H 8.260 8.260 8.601 -0.341 RESID 99 (T): N 107.369 107.369 112.001 -4.632 RESID 99 (T): HA 4.584 4.584 4.188 0.396 RESID 99 (T): CA 61.872 61.872 63.677 -1.805 RESID 99 (T): CB 70.442 70.442 68.954 1.488 RESID 99 (T): H 10.304 10.304 8.277 2.027 RESID 100 (R): N 124.395 124.395 120.321 4.074 RESID 100 (R): HA 4.567 4.567 4.504 0.063 RESID 100 (R): CA 55.246 55.246 54.852 0.394 RESID 100 (R): CB 32.673 32.673 31.496 1.177 RESID 100 (R): H 9.037 9.037 7.617 1.420 RESID 101 (D): N 124.596 124.596 120.870 3.726 RESID 101 (D): HA 4.733 4.733 4.799 -0.066 RESID 101 (D): CA 52.916 52.916 54.339 -1.423 RESID 101 (D): CB 38.097 38.097 41.125 -3.028 RESID 101 (D): H 8.898 8.898 8.501 0.397 RESID 102 (E): N 121.916 121.916 121.126 0.790 RESID 102 (E): HA 4.918 4.918 4.650 0.268 RESID 102 (E): CA 52.546 52.546 54.519 -1.973 RESID 102 (E): CB 33.062 33.062 32.694 0.368 RESID 102 (E): H 7.876 7.876 8.310 -0.434 RESID 103 (P): HA 5.099 5.099 4.445 0.654 RESID 103 (P): CA 62.689 62.689 62.448 0.241 RESID 103 (P): CB 33.140 33.140 32.706 0.434 RESID 104 (V): N 118.661 118.661 120.203 -1.542 RESID 104 (V): HA 4.403 4.403 4.187 0.216 RESID 104 (V): CA 61.216 61.216 61.275 -0.059 RESID 104 (V): CB 35.543 35.543 33.280 2.263 RESID 104 (V): H 8.362 8.362 8.246 0.116 RESID 105 (A): N 126.902 126.902 129.544 -2.642 RESID 105 (A): HA 5.170 5.170 4.546 0.624 RESID 105 (A): CA 51.622 51.622 52.491 -0.869 RESID 105 (A): CB 21.017 21.017 21.179 -0.162 RESID 105 (A): H 8.726 8.726 8.469 0.257 RESID 106 (F): N 119.156 119.156 114.095 5.061 RESID 106 (F): HA 5.236 5.236 4.541 0.695 RESID 106 (F): CA 56.646 56.646 55.109 1.537 RESID 106 (F): CB 41.300 41.300 41.106 0.194 RESID 106 (F): H 7.597 7.597 7.058 0.539 RESID 107 (V): N 120.344 120.344 118.791 1.553 RESID 107 (V): HA 4.219 4.219 4.309 -0.090 RESID 107 (V): CA 59.546 59.546 59.048 0.498 RESID 107 (V): CB 35.200 35.200 33.977 1.223 RESID 107 (V): H 8.267 8.267 8.468 -0.201 RESID 108 (L): N 121.820 121.820 120.742 1.078 RESID 108 (L): HA 4.429 4.429 4.887 -0.458 RESID 108 (L): CA 51.866 51.866 51.910 -0.044 RESID 108 (L): CB 41.100 41.100 43.364 -2.264 RESID 108 (L): H 7.737 7.737 8.366 -0.629 RESID 109 (P): HA 3.711 3.711 4.536 -0.825 RESID 109 (P): CA 63.672 63.672 63.533 0.139 RESID 109 (P): CB 31.073 31.073 30.349 0.724 RESID 110 (G): N 112.032 112.032 112.039 -0.007 RESID 110 (G): CA 44.843 44.843 45.292 -0.449 RESID 110 (G): H 9.026 9.026 8.393 0.633 RESID 111 (T): N 119.141 119.141 120.001 -0.860 RESID 111 (T): HA 4.330 4.330 4.511 -0.181 RESID 111 (T): CA 63.346 63.346 62.122 1.224 RESID 111 (T): CB 69.512 69.512 70.034 -0.522 RESID 111 (T): H 8.039 8.039 7.867 0.172 RESID 112 (A): N 131.125 131.125 129.551 1.574 RESID 112 (A): HA 5.707 5.707 4.557 1.150 RESID 112 (A): CA 50.312 50.312 51.322 -1.010 RESID 112 (A): CB 19.922 19.922 19.498 0.424 RESID 112 (A): H 8.900 8.900 8.526 0.374 RESID 113 (F): N 116.476 116.476 122.078 -5.602 RESID 113 (F): HA 4.658 4.658 4.926 -0.268 RESID 113 (F): CA 56.672 56.672 55.322 1.350 RESID 113 (F): CB 38.393 38.393 41.550 -3.157 RESID 113 (F): H 9.220 9.220 8.604 0.616 RESID 114 (R): N 117.116 117.116 123.423 -6.307 RESID 114 (R): HA 5.640 5.640 5.154 0.486 RESID 114 (R): CA 55.070 55.070 55.620 -0.550 RESID 114 (R): CB 34.900 34.900 31.297 3.603 RESID 114 (R): H 9.145 9.145 8.522 0.623 RESID 115 (V): N 113.755 113.755 118.032 -4.277 RESID 115 (V): HA 4.853 4.853 4.645 0.208 RESID 115 (V): CA 58.772 58.772 58.642 0.130 RESID 115 (V): CB 37.500 37.500 34.928 2.572 RESID 115 (V): H 8.441 8.441 8.631 -0.190 RESID 116 (S): N 115.947 115.947 114.232 1.715 RESID 116 (S): HA 4.530 4.530 4.516 0.014 RESID 116 (S): CA 58.168 58.168 57.467 0.701 RESID 116 (S): CB 64.399 64.399 64.232 0.167 RESID 116 (S): H 8.723 8.723 8.460 0.263 RESID 117 (A): N 123.625 123.625 127.603 -3.978 RESID 117 (A): HA 3.980 3.980 4.100 -0.120 RESID 117 (A): CA 55.772 55.772 54.748 1.024 RESID 117 (A): CB 18.110 18.110 18.791 -0.680 RESID 117 (A): H 9.143 9.143 8.980 0.163 RESID 118 (G): N 106.332 106.332 106.830 -0.498 RESID 118 (G): CA 46.900 46.900 46.436 0.464 RESID 118 (G): H 8.937 8.937 7.645 1.292 RESID 119 (V): N 124.965 124.965 122.493 2.472 RESID 119 (V): HA 3.843 3.843 3.715 0.128 RESID 119 (V): CA 65.816 65.816 65.425 0.391 RESID 119 (V): CB 31.967 31.967 31.782 0.185 RESID 119 (V): H 7.376 7.376 7.419 -0.043 RESID 120 (A): N 122.605 122.605 121.134 1.471 RESID 120 (A): HA 3.672 3.672 3.906 -0.234 RESID 120 (A): CA 55.472 55.472 55.261 0.211 RESID 120 (A): CB 18.454 18.454 17.901 0.552 RESID 120 (A): H 8.805 8.805 8.087 0.718 RESID 121 (A): N 119.852 119.852 120.244 -0.392 RESID 121 (A): HA 4.088 4.088 4.005 0.083 RESID 121 (A): CA 54.946 54.946 54.969 -0.023 RESID 121 (A): CB 17.678 17.678 18.214 -0.536 RESID 121 (A): H 7.976 7.976 7.841 0.135 RESID 122 (E): N 118.977 118.977 117.734 1.243 RESID 122 (E): HA 4.146 4.146 4.126 0.020 RESID 122 (E): CA 59.272 59.272 58.899 0.373 RESID 122 (E): CB 29.700 29.700 29.679 0.021 RESID 122 (E): H 7.369 7.369 7.728 -0.359 RESID 123 (M): N 116.735 116.735 118.063 -1.328 RESID 123 (M): HA 3.941 3.941 4.267 -0.326 RESID 123 (M): CA 60.416 60.416 58.095 2.321 RESID 123 (M): CB 33.973 33.973 31.797 2.176 RESID 123 (M): H 8.794 8.794 8.098 0.696 RESID 124 (T): N 112.866 112.866 110.579 2.287 RESID 124 (T): HA 4.605 4.605 4.366 0.239 RESID 124 (T): CA 64.742 64.742 64.892 -0.150 RESID 124 (T): CB 68.392 68.392 68.483 -0.091 RESID 124 (T): H 8.622 8.622 8.302 0.320 RESID 125 (E): N 125.722 125.722 120.494 5.228 RESID 125 (E): HA 4.143 4.143 4.157 -0.014 RESID 125 (E): CA 59.639 59.639 57.934 1.705 RESID 125 (E): H 8.054 8.054 7.515 0.539 RESID 126 (R): N 114.393 114.393 117.854 -3.461 RESID 126 (R): HA 4.373 4.373 4.268 0.105 RESID 126 (R): CA 56.472 56.472 56.934 -0.462 RESID 126 (R): CB 31.800 31.800 30.730 1.069 RESID 126 (R): H 7.703 7.703 7.953 -0.250 RESID 127 (G): N 107.070 107.070 105.424 1.646 RESID 127 (G): CA 46.200 46.200 45.638 0.562 RESID 127 (G): H 7.759 7.759 8.206 -0.447 RESID 128 (L): N 116.338 116.338 117.990 -1.652 RESID 128 (L): HA 4.371 4.371 4.619 -0.248 RESID 128 (L): CA 55.572 55.572 54.919 0.652 RESID 128 (L): CB 42.427 42.427 43.014 -0.587 RESID 128 (L): H 8.293 8.293 7.585 0.708 RESID 129 (A): N 116.379 116.379 119.166 -2.787 RESID 129 (A): HA 5.130 5.130 4.981 0.149 RESID 129 (A): CA 50.142 50.142 50.859 -0.717 RESID 129 (A): CB 23.308 23.308 22.423 0.885 RESID 129 (A): H 7.351 7.351 7.397 -0.046 RESID 130 (R): N 115.969 115.969 120.831 -4.862 RESID 130 (R): HA 4.922 4.922 4.863 0.059 RESID 130 (R): CA 53.189 53.189 54.425 -1.236 RESID 130 (R): CB 33.453 33.453 34.529 -1.077 RESID 130 (R): H 8.771 8.771 8.873 -0.102 RESID 131 (M): N 120.973 120.973 123.858 -2.885 RESID 131 (M): HA 4.415 4.415 4.476 -0.061 RESID 131 (M): CA 55.677 55.677 56.285 -0.609 RESID 131 (M): CB 31.527 31.527 32.101 -0.574 RESID 131 (M): H 8.910 8.910 8.697 0.213 N HA C CA CB H RESID 74 (T): 0.886 -0.137 ----- -0.082 -0.922 0.158 RESID 75 (V): 2.722 0.288 ----- -0.649 1.667 0.203 RESID 76 (I): 4.425 -0.218 ----- 0.696 0.424 0.647 RESID 77 (L): -2.887 -0.113 ----- 0.562 0.899 -0.276 RESID 78 (D): -2.850 -0.120 ----- -0.685 -1.804 0.075 RESID 79 (T): 0.540 -0.222 ----- 0.828 -0.048 0.283 RESID 80 (S): 2.283 0.272 ----- 0.773 0.590 0.226 RESID 81 (E): 0.976 -0.072 ----- 0.457 -0.188 -0.034 RESID 82 (L): -1.617 -0.035 ----- -0.727 0.870 -0.569 RESID 83 (V): 0.647 -0.151 ----- 0.001 -0.017 0.307 RESID 84 (T): -4.652 0.617 ----- -0.961 -0.666 -0.161 RESID 85 (V): -7.641 0.381 ----- -2.154 -0.285 0.342 RESID 86 (V): -12.091 -0.424 ----- 2.054 -0.841 -0.048 RESID 87 (A): -3.282 -0.165 ----- 1.126 -0.517 0.095 RESID 88 (L): 0.323 -0.087 ----- -0.892 0.154 0.127 RESID 89 (V): -1.339 0.057 ----- -0.937 1.137 -0.129 RESID 90 (K): -3.500 0.360 ----- -0.188 1.628 -0.163 RESID 91 (L): -1.106 -0.009 ----- -0.375 -0.164 0.476 RESID 92 (H): -1.290 0.248 ----- 0.549 0.030 -0.020 RESID 93 (T): 1.766 0.009 ----- -0.925 -0.844 0.165 RESID 94 (D): -5.354 -0.250 ----- 0.140 -0.119 -0.382 RESID 95 (A): -0.829 0.453 ----- -0.098 2.162 -0.555 RESID 96 (L): -4.675 0.828 ----- -0.366 3.478 0.058 RESID 97 (H): -4.341 -0.103 ----- 1.534 0.106 0.627 RESID 98 (A): -3.235 -0.544 ----- 2.605 0.066 -0.341 RESID 99 (T): -4.632 0.396 ----- -1.805 1.488 2.027 RESID 100 (R): 4.074 0.063 ----- 0.394 1.177 1.420 RESID 101 (D): 3.726 -0.066 ----- -1.423 -3.028 0.397 RESID 102 (E): 0.790 0.268 ----- -1.973 0.368 -0.434 RESID 103 (P): ----- 0.654 ----- 0.241 0.434 ----- RESID 104 (V): -1.542 0.216 ----- -0.059 2.263 0.116 RESID 105 (A): -2.642 0.624 ----- -0.869 -0.162 0.257 RESID 106 (F): 5.061 0.695 ----- 1.537 0.194 0.539 RESID 107 (V): 1.553 -0.090 ----- 0.498 1.223 -0.201 RESID 108 (L): 1.078 -0.458 ----- -0.044 -2.264 -0.629 RESID 109 (P): ----- -0.825 ----- 0.139 0.724 ----- RESID 110 (G): -0.007 ----- ----- -0.449 ----- 0.633 RESID 111 (T): -0.860 -0.181 ----- 1.224 -0.522 0.172 RESID 112 (A): 1.574 1.150 ----- -1.010 0.424 0.374 RESID 113 (F): -5.602 -0.268 ----- 1.350 -3.157 0.616 RESID 114 (R): -6.307 0.486 ----- -0.550 3.603 0.623 RESID 115 (V): -4.277 0.208 ----- 0.130 2.572 -0.190 RESID 116 (S): 1.715 0.014 ----- 0.701 0.167 0.263 RESID 117 (A): -3.978 -0.120 ----- 1.024 -0.680 0.163 RESID 118 (G): -0.498 ----- ----- 0.464 ----- 1.292 RESID 119 (V): 2.472 0.128 ----- 0.391 0.185 -0.043 RESID 120 (A): 1.471 -0.234 ----- 0.211 0.552 0.718 RESID 121 (A): -0.392 0.083 ----- -0.023 -0.536 0.135 RESID 122 (E): 1.243 0.020 ----- 0.373 0.021 -0.359 RESID 123 (M): -1.328 -0.326 ----- 2.321 2.176 0.696 RESID 124 (T): 2.287 0.239 ----- -0.150 -0.091 0.320 RESID 125 (E): 5.228 -0.014 ----- 1.705 ----- 0.539 RESID 126 (R): -3.461 0.105 ----- -0.462 1.069 -0.250 RESID 127 (G): 1.646 ----- ----- 0.562 ----- -0.447 RESID 128 (L): -1.652 -0.248 ----- 0.652 -0.587 0.708 RESID 129 (A): -2.787 0.149 ----- -0.717 0.885 -0.046 RESID 130 (R): -4.862 0.059 ----- -1.236 -1.077 -0.102 RESID 131 (M): -2.885 -0.061 ----- -0.609 -0.574 0.213 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 57 Average Difference: 1.018 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 62 Average Difference: -0.073 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 59 Average Difference: -0.082 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 55 Average Difference: -0.242 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 57 Average Difference: -0.186 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 118.120 1.609 RESID 73 (D): HA 4.620 4.620 4.713 -0.093 RESID 73 (D): CA 54.246 54.246 55.123 -0.877 RESID 73 (D): CB 41.077 41.077 41.386 -0.309 RESID 73 (D): H 8.508 8.508 8.524 -0.016 RESID 74 (T): N 114.613 114.613 115.044 -0.431 RESID 74 (T): HA 4.328 4.328 4.327 0.001 RESID 74 (T): CA 62.046 62.046 62.976 -0.930 RESID 74 (T): CB 69.779 69.779 70.980 -1.201 RESID 74 (T): H 8.047 8.047 7.907 0.140 RESID 75 (V): N 123.803 123.803 120.806 2.997 RESID 75 (V): HA 4.123 4.123 3.807 0.316 RESID 75 (V): CA 62.272 62.272 62.938 -0.666 RESID 75 (V): CB 32.873 32.873 31.059 1.814 RESID 75 (V): H 8.225 8.225 7.987 0.238 RESID 76 (I): N 126.050 126.050 121.842 4.208 RESID 76 (I): HA 4.172 4.172 4.358 -0.186 RESID 76 (I): CA 60.469 60.469 59.683 0.786 RESID 76 (I): CB 38.570 38.570 37.846 0.724 RESID 76 (I): H 8.349 8.349 7.775 0.574 RESID 77 (L): N 127.505 127.505 129.023 -1.518 RESID 77 (L): HA 4.374 4.374 4.623 -0.249 RESID 77 (L): CA 55.042 55.042 54.472 0.570 RESID 77 (L): CB 42.700 42.700 42.300 0.400 RESID 77 (L): H 8.408 8.408 8.467 -0.059 RESID 78 (D): N 122.422 122.422 124.176 -1.754 RESID 78 (D): HA 4.809 4.809 4.974 -0.165 RESID 78 (D): CA 53.746 53.746 54.252 -0.506 RESID 78 (D): CB 41.327 41.327 43.244 -1.917 RESID 78 (D): H 8.468 8.468 8.619 -0.151 RESID 79 (T): N 115.682 115.682 113.338 2.344 RESID 79 (T): HA 4.237 4.237 4.434 -0.197 RESID 79 (T): CA 62.272 62.272 62.231 0.041 RESID 79 (T): CB 68.766 68.766 68.778 -0.012 RESID 79 (T): H 8.447 8.447 7.977 0.470 RESID 80 (S): N 118.485 118.485 115.809 2.676 RESID 80 (S): HA 4.349 4.349 4.732 -0.383 RESID 80 (S): CA 60.346 60.346 58.428 1.919 RESID 80 (S): CB 63.372 63.372 64.284 -0.912 RESID 80 (S): H 8.521 8.521 7.907 0.614 RESID 81 (E): N 121.082 121.082 122.033 -0.951 RESID 81 (E): HA 4.399 4.399 4.410 -0.011 RESID 81 (E): CA 55.946 55.946 56.565 -0.619 RESID 81 (E): CB 30.073 30.073 30.532 -0.459 RESID 81 (E): H 8.192 8.192 8.335 -0.143 RESID 82 (L): N 120.855 120.855 122.728 -1.873 RESID 82 (L): HA 4.486 4.486 4.550 -0.064 RESID 82 (L): CA 54.319 54.319 54.331 -0.012 RESID 82 (L): CB 43.302 43.302 42.663 0.639 RESID 82 (L): H 7.804 7.804 8.154 -0.350 RESID 83 (V): N 119.700 119.700 119.311 0.389 RESID 83 (V): HA 4.429 4.429 4.591 -0.162 RESID 83 (V): CA 60.069 60.069 60.175 -0.106 RESID 83 (V): CB 34.830 34.830 34.138 0.692 RESID 83 (V): H 9.270 9.270 9.026 0.244 RESID 84 (T): N 118.866 118.866 123.710 -4.844 RESID 84 (T): HA 4.838 4.838 4.223 0.615 RESID 84 (T): CA 62.246 62.246 63.386 -1.140 RESID 84 (T): CB 68.463 68.463 69.012 -0.549 RESID 84 (T): H 8.380 8.380 8.601 -0.221 RESID 85 (V): N 120.684 120.684 127.857 -7.173 RESID 85 (V): HA 4.786 4.786 4.376 0.410 RESID 85 (V): CA 57.719 57.719 60.117 -2.398 RESID 85 (V): CB 35.000 35.000 35.247 -0.247 RESID 85 (V): H 8.678 8.678 8.371 0.306 RESID 86 (V): N 116.897 116.897 128.338 -11.441 RESID 86 (V): HA 4.583 4.583 5.042 -0.459 RESID 86 (V): CA 60.546 60.546 58.632 1.914 RESID 86 (V): CB 34.700 34.700 35.723 -1.023 RESID 86 (V): H 8.926 8.926 8.968 -0.042 RESID 87 (A): N 127.774 127.774 131.021 -3.247 RESID 87 (A): HA 4.357 4.357 4.520 -0.163 RESID 87 (A): CA 53.527 53.527 52.398 1.129 RESID 87 (A): CB 19.248 19.248 19.766 -0.518 RESID 87 (A): H 8.508 8.508 8.412 0.096 RESID 88 (L): N 122.162 122.162 122.060 0.102 RESID 88 (L): HA 4.565 4.565 4.565 -0.000 RESID 88 (L): CA 55.019 55.019 55.988 -0.969 RESID 88 (L): CB 42.700 42.700 42.566 0.134 RESID 88 (L): H 9.104 9.104 8.985 0.119 RESID 89 (V): N 112.263 112.263 112.605 -0.342 RESID 89 (V): HA 4.532 4.532 4.421 0.111 RESID 89 (V): CA 58.446 58.446 59.677 -1.231 RESID 89 (V): CB 36.300 36.300 35.235 1.065 RESID 89 (V): H 7.444 7.444 7.558 -0.114 RESID 90 (K): N 118.799 118.799 122.226 -3.427 RESID 90 (K): HA 4.582 4.582 4.244 0.338 RESID 90 (K): CA 56.946 56.946 57.302 -0.356 RESID 90 (K): CB 32.573 32.573 31.037 1.536 RESID 90 (K): H 8.198 8.198 8.372 -0.174 RESID 91 (L): N 124.814 124.814 125.950 -1.136 RESID 91 (L): HA 4.750 4.750 4.789 -0.039 RESID 91 (L): CA 54.132 54.132 54.520 -0.388 RESID 91 (L): CB 46.400 46.400 46.543 -0.143 RESID 91 (L): H 8.351 8.351 7.871 0.480 RESID 92 (H): N 121.971 121.971 123.242 -1.271 RESID 92 (H): HA 5.112 5.112 4.816 0.296 RESID 92 (H): CA 55.553 55.553 55.218 0.336 RESID 92 (H): CB 30.227 30.227 30.497 -0.270 RESID 92 (H): H 8.555 8.555 8.627 -0.072 RESID 93 (T): N 119.332 119.332 117.703 1.629 RESID 93 (T): HA 4.492 4.492 4.508 -0.016 RESID 93 (T): CA 59.546 59.546 60.857 -1.311 RESID 93 (T): CB 69.472 69.472 70.874 -1.402 RESID 93 (T): H 8.182 8.182 7.938 0.244 RESID 94 (D): N 121.861 121.861 127.619 -5.758 RESID 94 (D): HA 4.979 4.979 5.251 -0.272 RESID 94 (D): CA 53.673 53.673 53.541 0.132 RESID 94 (D): CB 41.027 41.027 41.180 -0.153 RESID 94 (D): H 8.133 8.133 8.551 -0.418 RESID 95 (A): N 125.785 125.785 126.428 -0.643 RESID 95 (A): HA 5.153 5.153 4.724 0.429 RESID 95 (A): CA 50.916 50.916 51.014 -0.098 RESID 95 (A): CB 24.090 24.090 21.671 2.419 RESID 95 (A): H 7.992 7.992 8.533 -0.541 RESID 96 (L): N 120.726 120.726 125.389 -4.663 RESID 96 (L): HA 5.311 5.311 4.482 0.829 RESID 96 (L): CA 53.416 53.416 53.779 -0.363 RESID 96 (L): CB 46.000 46.000 42.513 3.487 RESID 96 (L): H 8.661 8.661 8.601 0.060 RESID 97 (H): N 121.175 121.175 125.508 -4.333 RESID 97 (H): HA 4.269 4.269 4.370 -0.101 RESID 97 (H): CA 58.316 58.316 56.797 1.518 RESID 97 (H): CB 30.973 30.973 30.864 0.109 RESID 97 (H): H 8.725 8.725 8.099 0.626 RESID 98 (A): N 126.618 126.618 130.220 -3.602 RESID 98 (A): HA 3.759 3.759 4.316 -0.557 RESID 98 (A): CA 56.672 56.672 54.043 2.629 RESID 98 (A): CB 19.377 19.377 19.173 0.204 RESID 98 (A): H 8.260 8.260 8.588 -0.328 RESID 99 (T): N 107.369 107.369 111.914 -4.545 RESID 99 (T): HA 4.584 4.584 4.165 0.419 RESID 99 (T): CA 61.872 61.872 63.104 -1.232 RESID 99 (T): CB 70.442 70.442 69.180 1.262 RESID 99 (T): H 10.304 10.304 8.070 2.234 RESID 100 (R): N 124.395 124.395 120.076 4.319 RESID 100 (R): HA 4.567 4.567 4.460 0.107 RESID 100 (R): CA 55.246 55.246 54.512 0.734 RESID 100 (R): CB 32.673 32.673 31.225 1.448 RESID 100 (R): H 9.037 9.037 7.717 1.320 RESID 101 (D): N 124.596 124.596 120.893 3.703 RESID 101 (D): HA 4.733 4.733 4.823 -0.090 RESID 101 (D): CA 52.916 52.916 53.579 -0.663 RESID 101 (D): CB 38.097 38.097 40.099 -2.002 RESID 101 (D): H 8.898 8.898 8.445 0.453 RESID 102 (E): N 121.916 121.916 122.031 -0.115 RESID 102 (E): HA 4.918 4.918 4.643 0.275 RESID 102 (E): CA 52.546 52.546 54.277 -1.731 RESID 102 (E): CB 33.062 33.062 32.466 0.596 RESID 102 (E): H 7.876 7.876 8.216 -0.340 RESID 103 (P): HA 5.099 5.099 4.435 0.664 RESID 103 (P): CA 62.689 62.689 62.505 0.184 RESID 103 (P): CB 33.140 33.140 32.509 0.631 RESID 104 (V): N 118.661 118.661 120.216 -1.555 RESID 104 (V): HA 4.403 4.403 4.165 0.238 RESID 104 (V): CA 61.216 61.216 60.905 0.311 RESID 104 (V): CB 35.543 35.543 32.814 2.729 RESID 104 (V): H 8.362 8.362 8.158 0.204 RESID 105 (A): N 126.902 126.902 129.217 -2.315 RESID 105 (A): HA 5.170 5.170 4.577 0.593 RESID 105 (A): CA 51.622 51.622 52.237 -0.615 RESID 105 (A): CB 21.017 21.017 21.043 -0.026 RESID 105 (A): H 8.726 8.726 8.387 0.339 RESID 106 (F): N 119.156 119.156 113.479 5.677 RESID 106 (F): HA 5.236 5.236 4.456 0.780 RESID 106 (F): CA 56.646 56.646 55.124 1.522 RESID 106 (F): CB 41.300 41.300 40.712 0.588 RESID 106 (F): H 7.597 7.597 6.945 0.652 RESID 107 (V): N 120.344 120.344 118.848 1.496 RESID 107 (V): HA 4.219 4.219 4.308 -0.089 RESID 107 (V): CA 59.546 59.546 59.070 0.476 RESID 107 (V): CB 35.200 35.200 33.936 1.264 RESID 107 (V): H 8.267 8.267 8.416 -0.149 RESID 108 (L): N 121.820 121.820 120.806 1.014 RESID 108 (L): HA 4.429 4.429 4.883 -0.454 RESID 108 (L): CA 51.866 51.866 51.938 -0.072 RESID 108 (L): CB 41.100 41.100 43.328 -2.228 RESID 108 (L): H 7.737 7.737 8.362 -0.625 RESID 109 (P): HA 3.711 3.711 4.533 -0.822 RESID 109 (P): CA 63.672 63.672 63.529 0.143 RESID 109 (P): CB 31.073 31.073 30.345 0.728 RESID 110 (G): N 112.032 112.032 111.963 0.069 RESID 110 (G): CA 44.843 44.843 45.269 -0.426 RESID 110 (G): H 9.026 9.026 8.368 0.658 RESID 111 (T): N 119.141 119.141 119.561 -0.420 RESID 111 (T): HA 4.330 4.330 4.463 -0.133 RESID 111 (T): CA 63.346 63.346 62.017 1.329 RESID 111 (T): CB 69.512 69.512 70.092 -0.580 RESID 111 (T): H 8.039 8.039 7.909 0.130 RESID 112 (A): N 131.125 131.125 129.526 1.599 RESID 112 (A): HA 5.707 5.707 4.567 1.140 RESID 112 (A): CA 50.312 50.312 51.213 -0.901 RESID 112 (A): CB 19.922 19.922 19.501 0.421 RESID 112 (A): H 8.900 8.900 8.590 0.310 RESID 113 (F): N 116.476 116.476 121.581 -5.105 RESID 113 (F): HA 4.658 4.658 4.888 -0.230 RESID 113 (F): CA 56.672 56.672 55.394 1.278 RESID 113 (F): CB 38.393 38.393 41.649 -3.256 RESID 113 (F): H 9.220 9.220 8.621 0.599 RESID 114 (R): N 117.116 117.116 123.169 -6.053 RESID 114 (R): HA 5.640 5.640 5.109 0.531 RESID 114 (R): CA 55.070 55.070 55.642 -0.573 RESID 114 (R): CB 34.900 34.900 31.142 3.758 RESID 114 (R): H 9.145 9.145 8.518 0.627 RESID 115 (V): N 113.755 113.755 116.615 -2.860 RESID 115 (V): HA 4.853 4.853 4.602 0.251 RESID 115 (V): CA 58.772 58.772 59.625 -0.853 RESID 115 (V): CB 37.500 37.500 35.513 1.987 RESID 115 (V): H 8.441 8.441 8.649 -0.208 RESID 116 (S): N 115.947 115.947 114.641 1.306 RESID 116 (S): HA 4.530 4.530 4.479 0.051 RESID 116 (S): CA 58.168 58.168 58.169 -0.001 RESID 116 (S): CB 64.399 64.399 64.351 0.048 RESID 116 (S): H 8.723 8.723 8.474 0.249 RESID 117 (A): N 123.625 123.625 127.399 -3.774 RESID 117 (A): HA 3.980 3.980 4.108 -0.128 RESID 117 (A): CA 55.772 55.772 54.779 0.993 RESID 117 (A): CB 18.110 18.110 18.733 -0.623 RESID 117 (A): H 9.143 9.143 9.036 0.107 RESID 118 (G): N 106.332 106.332 106.786 -0.454 RESID 118 (G): CA 46.900 46.900 46.332 0.568 RESID 118 (G): H 8.937 8.937 7.671 1.266 RESID 119 (V): N 124.965 124.965 123.519 1.446 RESID 119 (V): HA 3.843 3.843 3.717 0.126 RESID 119 (V): CA 65.816 65.816 65.043 0.773 RESID 119 (V): CB 31.967 31.967 31.278 0.689 RESID 119 (V): H 7.376 7.376 7.779 -0.403 RESID 120 (A): N 122.605 122.605 121.760 0.845 RESID 120 (A): HA 3.672 3.672 3.908 -0.236 RESID 120 (A): CA 55.472 55.472 55.362 0.110 RESID 120 (A): CB 18.454 18.454 17.985 0.469 RESID 120 (A): H 8.805 8.805 8.142 0.663 RESID 121 (A): N 119.852 119.852 120.247 -0.395 RESID 121 (A): HA 4.088 4.088 4.018 0.070 RESID 121 (A): CA 54.946 54.946 54.901 0.045 RESID 121 (A): CB 17.678 17.678 18.340 -0.662 RESID 121 (A): H 7.976 7.976 7.904 0.072 RESID 122 (E): N 118.977 118.977 118.518 0.459 RESID 122 (E): HA 4.146 4.146 4.171 -0.025 RESID 122 (E): CA 59.272 59.272 58.930 0.342 RESID 122 (E): CB 29.700 29.700 29.528 0.172 RESID 122 (E): H 7.369 7.369 7.720 -0.351 RESID 123 (M): N 116.735 116.735 117.579 -0.844 RESID 123 (M): HA 3.941 3.941 4.217 -0.276 RESID 123 (M): CA 60.416 60.416 58.058 2.358 RESID 123 (M): CB 33.973 33.973 31.813 2.160 RESID 123 (M): H 8.794 8.794 7.996 0.798 RESID 124 (T): N 112.866 112.866 110.493 2.373 RESID 124 (T): HA 4.605 4.605 4.328 0.277 RESID 124 (T): CA 64.742 64.742 64.912 -0.170 RESID 124 (T): CB 68.392 68.392 68.877 -0.485 RESID 124 (T): H 8.622 8.622 8.307 0.315 RESID 125 (E): N 125.722 125.722 120.054 5.668 RESID 125 (E): HA 4.143 4.143 4.181 -0.038 RESID 125 (E): CA 59.639 59.639 58.143 1.496 RESID 125 (E): H 8.054 8.054 7.554 0.500 RESID 126 (R): N 114.393 114.393 117.565 -3.172 RESID 126 (R): HA 4.373 4.373 4.315 0.058 RESID 126 (R): CA 56.472 56.472 56.590 -0.118 RESID 126 (R): CB 31.800 31.800 30.840 0.960 RESID 126 (R): H 7.703 7.703 7.985 -0.282 RESID 127 (G): N 107.070 107.070 106.405 0.665 RESID 127 (G): CA 46.200 46.200 45.829 0.371 RESID 127 (G): H 7.759 7.759 7.781 -0.022 RESID 128 (L): N 116.338 116.338 117.741 -1.403 RESID 128 (L): HA 4.371 4.371 4.629 -0.258 RESID 128 (L): CA 55.572 55.572 54.905 0.667 RESID 128 (L): CB 42.427 42.427 43.023 -0.596 RESID 128 (L): H 8.293 8.293 7.580 0.713 RESID 129 (A): N 116.379 116.379 119.279 -2.900 RESID 129 (A): HA 5.130 5.130 4.981 0.149 RESID 129 (A): CA 50.142 50.142 50.866 -0.724 RESID 129 (A): CB 23.308 23.308 22.437 0.871 RESID 129 (A): H 7.351 7.351 7.390 -0.039 RESID 130 (R): N 115.969 115.969 120.744 -4.775 RESID 130 (R): HA 4.922 4.922 4.862 0.060 RESID 130 (R): CA 53.189 53.189 54.425 -1.236 RESID 130 (R): CB 33.453 33.453 34.558 -1.105 RESID 130 (R): H 8.771 8.771 8.902 -0.131 RESID 131 (M): N 120.973 120.973 123.377 -2.404 RESID 131 (M): HA 4.415 4.415 4.448 -0.033 RESID 131 (M): CA 55.677 55.677 56.420 -0.743 RESID 131 (M): CB 31.527 31.527 32.359 -0.832 RESID 131 (M): H 8.910 8.910 8.685 0.225 N HA C CA CB H RESID 74 (T): -0.431 0.001 ----- -0.930 -1.201 0.140 RESID 75 (V): 2.997 0.316 ----- -0.666 1.814 0.238 RESID 76 (I): 4.208 -0.186 ----- 0.786 0.724 0.574 RESID 77 (L): -1.518 -0.249 ----- 0.570 0.400 -0.059 RESID 78 (D): -1.754 -0.165 ----- -0.506 -1.917 -0.151 RESID 79 (T): 2.344 -0.197 ----- 0.041 -0.012 0.470 RESID 80 (S): 2.676 -0.383 ----- 1.919 -0.912 0.614 RESID 81 (E): -0.951 -0.011 ----- -0.619 -0.459 -0.143 RESID 82 (L): -1.873 -0.064 ----- -0.012 0.639 -0.350 RESID 83 (V): 0.389 -0.162 ----- -0.106 0.692 0.244 RESID 84 (T): -4.844 0.615 ----- -1.140 -0.549 -0.221 RESID 85 (V): -7.173 0.410 ----- -2.398 -0.247 0.306 RESID 86 (V): -11.441 -0.459 ----- 1.914 -1.023 -0.042 RESID 87 (A): -3.247 -0.163 ----- 1.129 -0.518 0.096 RESID 88 (L): 0.102 -0.000 ----- -0.969 0.134 0.119 RESID 89 (V): -0.342 0.111 ----- -1.231 1.065 -0.114 RESID 90 (K): -3.427 0.338 ----- -0.356 1.536 -0.174 RESID 91 (L): -1.136 -0.039 ----- -0.388 -0.143 0.480 RESID 92 (H): -1.271 0.296 ----- 0.336 -0.270 -0.072 RESID 93 (T): 1.629 -0.016 ----- -1.311 -1.402 0.244 RESID 94 (D): -5.758 -0.272 ----- 0.132 -0.153 -0.418 RESID 95 (A): -0.643 0.429 ----- -0.098 2.419 -0.541 RESID 96 (L): -4.663 0.829 ----- -0.363 3.487 0.060 RESID 97 (H): -4.333 -0.101 ----- 1.518 0.109 0.626 RESID 98 (A): -3.602 -0.557 ----- 2.629 0.204 -0.328 RESID 99 (T): -4.545 0.419 ----- -1.232 1.262 2.234 RESID 100 (R): 4.319 0.107 ----- 0.734 1.448 1.320 RESID 101 (D): 3.703 -0.090 ----- -0.663 -2.002 0.453 RESID 102 (E): -0.115 0.275 ----- -1.731 0.596 -0.340 RESID 103 (P): ----- 0.664 ----- 0.184 0.631 ----- RESID 104 (V): -1.555 0.238 ----- 0.311 2.729 0.204 RESID 105 (A): -2.315 0.593 ----- -0.615 -0.026 0.339 RESID 106 (F): 5.677 0.780 ----- 1.522 0.588 0.652 RESID 107 (V): 1.496 -0.089 ----- 0.476 1.264 -0.149 RESID 108 (L): 1.014 -0.454 ----- -0.072 -2.228 -0.625 RESID 109 (P): ----- -0.822 ----- 0.143 0.728 ----- RESID 110 (G): 0.069 ----- ----- -0.426 ----- 0.658 RESID 111 (T): -0.420 -0.133 ----- 1.329 -0.580 0.130 RESID 112 (A): 1.599 1.140 ----- -0.901 0.421 0.310 RESID 113 (F): -5.105 -0.230 ----- 1.278 -3.256 0.599 RESID 114 (R): -6.053 0.531 ----- -0.573 3.758 0.627 RESID 115 (V): -2.860 0.251 ----- -0.853 1.987 -0.208 RESID 116 (S): 1.306 0.051 ----- -0.001 0.048 0.249 RESID 117 (A): -3.774 -0.128 ----- 0.993 -0.623 0.107 RESID 118 (G): -0.454 ----- ----- 0.568 ----- 1.266 RESID 119 (V): 1.446 0.126 ----- 0.773 0.689 -0.403 RESID 120 (A): 0.845 -0.236 ----- 0.110 0.469 0.663 RESID 121 (A): -0.395 0.070 ----- 0.045 -0.662 0.072 RESID 122 (E): 0.459 -0.025 ----- 0.342 0.172 -0.351 RESID 123 (M): -0.844 -0.276 ----- 2.358 2.160 0.798 RESID 124 (T): 2.373 0.277 ----- -0.170 -0.485 0.315 RESID 125 (E): 5.668 -0.038 ----- 1.496 ----- 0.500 RESID 126 (R): -3.172 0.058 ----- -0.118 0.960 -0.282 RESID 127 (G): 0.665 ----- ----- 0.371 ----- -0.022 RESID 128 (L): -1.403 -0.258 ----- 0.667 -0.596 0.713 RESID 129 (A): -2.900 0.149 ----- -0.724 0.871 -0.039 RESID 130 (R): -4.775 0.060 ----- -1.236 -1.105 -0.131 RESID 131 (M): -2.404 -0.033 ----- -0.743 -0.832 0.225 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 57 Average Difference: 0.963 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 62 Average Difference: -0.068 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 59 Average Difference: -0.045 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 55 Average Difference: -0.227 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 57 Average Difference: -0.201 +/- 0.497 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 119.933 -0.204 RESID 73 (D): HA 4.620 4.620 4.758 -0.138 RESID 73 (D): CA 54.246 54.246 54.147 0.099 RESID 73 (D): CB 41.077 41.077 41.457 -0.380 RESID 73 (D): H 8.508 8.508 8.471 0.037 RESID 74 (T): N 114.613 114.613 113.958 0.655 RESID 74 (T): HA 4.328 4.328 4.475 -0.147 RESID 74 (T): CA 62.046 62.046 62.515 -0.469 RESID 74 (T): CB 69.779 69.779 70.981 -1.202 RESID 74 (T): H 8.047 8.047 7.940 0.107 RESID 75 (V): N 123.803 123.803 121.796 2.007 RESID 75 (V): HA 4.123 4.123 3.802 0.321 RESID 75 (V): CA 62.272 62.272 63.048 -0.776 RESID 75 (V): CB 32.873 32.873 31.289 1.584 RESID 75 (V): H 8.225 8.225 7.892 0.333 RESID 76 (I): N 126.050 126.050 122.153 3.897 RESID 76 (I): HA 4.172 4.172 4.340 -0.168 RESID 76 (I): CA 60.469 60.469 60.689 -0.220 RESID 76 (I): CB 38.570 38.570 39.133 -0.563 RESID 76 (I): H 8.349 8.349 7.645 0.704 RESID 77 (L): N 127.505 127.505 128.509 -1.004 RESID 77 (L): HA 4.374 4.374 4.613 -0.239 RESID 77 (L): CA 55.042 55.042 54.738 0.304 RESID 77 (L): CB 42.700 42.700 42.666 0.034 RESID 77 (L): H 8.408 8.408 8.462 -0.054 RESID 78 (D): N 122.422 122.422 125.710 -3.288 RESID 78 (D): HA 4.809 4.809 4.908 -0.099 RESID 78 (D): CA 53.746 53.746 54.041 -0.295 RESID 78 (D): CB 41.327 41.327 41.560 -0.233 RESID 78 (D): H 8.468 8.468 8.653 -0.185 RESID 79 (T): N 115.682 115.682 112.173 3.509 RESID 79 (T): HA 4.237 4.237 4.570 -0.333 RESID 79 (T): CA 62.272 62.272 61.450 0.822 RESID 79 (T): CB 68.766 68.766 70.581 -1.815 RESID 79 (T): H 8.447 8.447 7.570 0.877 RESID 80 (S): N 118.485 118.485 116.143 2.342 RESID 80 (S): HA 4.349 4.349 4.652 -0.303 RESID 80 (S): CA 60.346 60.346 58.674 1.672 RESID 80 (S): CB 63.372 63.372 63.595 -0.223 RESID 80 (S): H 8.521 8.521 8.491 0.030 RESID 81 (E): N 121.082 121.082 122.350 -1.268 RESID 81 (E): HA 4.399 4.399 4.500 -0.101 RESID 81 (E): CA 55.946 55.946 55.980 -0.034 RESID 81 (E): CB 30.073 30.073 30.314 -0.240 RESID 81 (E): H 8.192 8.192 8.346 -0.154 RESID 82 (L): N 120.855 120.855 123.210 -2.355 RESID 82 (L): HA 4.486 4.486 4.474 0.012 RESID 82 (L): CA 54.319 54.319 54.761 -0.442 RESID 82 (L): CB 43.302 43.302 42.650 0.652 RESID 82 (L): H 7.804 7.804 8.271 -0.467 RESID 83 (V): N 119.700 119.700 120.121 -0.421 RESID 83 (V): HA 4.429 4.429 4.526 -0.097 RESID 83 (V): CA 60.069 60.069 60.165 -0.096 RESID 83 (V): CB 34.830 34.830 34.247 0.583 RESID 83 (V): H 9.270 9.270 9.016 0.254 RESID 84 (T): N 118.866 118.866 123.252 -4.386 RESID 84 (T): HA 4.838 4.838 4.280 0.558 RESID 84 (T): CA 62.246 62.246 62.584 -0.338 RESID 84 (T): CB 68.463 68.463 68.430 0.033 RESID 84 (T): H 8.380 8.380 8.607 -0.227 RESID 85 (V): N 120.684 120.684 128.217 -7.533 RESID 85 (V): HA 4.786 4.786 4.406 0.380 RESID 85 (V): CA 57.719 57.719 59.761 -2.042 RESID 85 (V): CB 35.000 35.000 35.205 -0.205 RESID 85 (V): H 8.678 8.678 8.184 0.494 RESID 86 (V): N 116.897 116.897 128.560 -11.663 RESID 86 (V): HA 4.583 4.583 5.046 -0.463 RESID 86 (V): CA 60.546 60.546 58.757 1.789 RESID 86 (V): CB 34.700 34.700 35.498 -0.798 RESID 86 (V): H 8.926 8.926 9.041 -0.115 RESID 87 (A): N 127.774 127.774 130.407 -2.633 RESID 87 (A): HA 4.357 4.357 4.489 -0.132 RESID 87 (A): CA 53.527 53.527 52.435 1.092 RESID 87 (A): CB 19.248 19.248 19.721 -0.473 RESID 87 (A): H 8.508 8.508 8.525 -0.017 RESID 88 (L): N 122.162 122.162 122.404 -0.242 RESID 88 (L): HA 4.565 4.565 4.577 -0.012 RESID 88 (L): CA 55.019 55.019 56.042 -1.023 RESID 88 (L): CB 42.700 42.700 42.505 0.195 RESID 88 (L): H 9.104 9.104 8.969 0.135 RESID 89 (V): N 112.263 112.263 112.444 -0.181 RESID 89 (V): HA 4.532 4.532 4.482 0.050 RESID 89 (V): CA 58.446 58.446 59.539 -1.093 RESID 89 (V): CB 36.300 36.300 35.086 1.214 RESID 89 (V): H 7.444 7.444 7.590 -0.146 RESID 90 (K): N 118.799 118.799 122.701 -3.902 RESID 90 (K): HA 4.582 4.582 4.202 0.380 RESID 90 (K): CA 56.946 56.946 57.248 -0.303 RESID 90 (K): CB 32.573 32.573 31.135 1.438 RESID 90 (K): H 8.198 8.198 8.393 -0.195 RESID 91 (L): N 124.814 124.814 125.982 -1.168 RESID 91 (L): HA 4.750 4.750 4.772 -0.022 RESID 91 (L): CA 54.132 54.132 54.508 -0.376 RESID 91 (L): CB 46.400 46.400 46.555 -0.155 RESID 91 (L): H 8.351 8.351 7.879 0.472 RESID 92 (H): N 121.971 121.971 123.767 -1.796 RESID 92 (H): HA 5.112 5.112 4.859 0.253 RESID 92 (H): CA 55.553 55.553 55.229 0.324 RESID 92 (H): CB 30.227 30.227 30.441 -0.214 RESID 92 (H): H 8.555 8.555 8.567 -0.012 RESID 93 (T): N 119.332 119.332 117.824 1.508 RESID 93 (T): HA 4.492 4.492 4.474 0.018 RESID 93 (T): CA 59.546 59.546 60.212 -0.665 RESID 93 (T): CB 69.472 69.472 70.749 -1.277 RESID 93 (T): H 8.182 8.182 7.989 0.193 RESID 94 (D): N 121.861 121.861 128.033 -6.172 RESID 94 (D): HA 4.979 4.979 5.213 -0.234 RESID 94 (D): CA 53.673 53.673 53.532 0.141 RESID 94 (D): CB 41.027 41.027 40.810 0.217 RESID 94 (D): H 8.133 8.133 8.501 -0.368 RESID 95 (A): N 125.785 125.785 125.498 0.287 RESID 95 (A): HA 5.153 5.153 4.612 0.541 RESID 95 (A): CA 50.916 50.916 50.395 0.521 RESID 95 (A): CB 24.090 24.090 22.563 1.527 RESID 95 (A): H 7.992 7.992 8.825 -0.833 RESID 96 (L): N 120.726 120.726 119.569 1.157 RESID 96 (L): HA 5.311 5.311 4.558 0.753 RESID 96 (L): CA 53.416 53.416 54.725 -1.310 RESID 96 (L): CB 46.000 46.000 45.598 0.402 RESID 96 (L): H 8.661 8.661 8.484 0.177 RESID 97 (H): N 121.175 121.175 124.238 -3.063 RESID 97 (H): HA 4.269 4.269 4.436 -0.167 RESID 97 (H): CA 58.316 58.316 56.495 1.821 RESID 97 (H): CB 30.973 30.973 30.574 0.399 RESID 97 (H): H 8.725 8.725 8.280 0.445 RESID 98 (A): N 126.618 126.618 130.943 -4.325 RESID 98 (A): HA 3.759 3.759 4.225 -0.466 RESID 98 (A): CA 56.672 56.672 54.478 2.193 RESID 98 (A): CB 19.377 19.377 19.170 0.207 RESID 98 (A): H 8.260 8.260 8.766 -0.506 RESID 99 (T): N 107.369 107.369 110.294 -2.925 RESID 99 (T): HA 4.584 4.584 4.152 0.432 RESID 99 (T): CA 61.872 61.872 63.367 -1.495 RESID 99 (T): CB 70.442 70.442 69.041 1.401 RESID 99 (T): H 10.304 10.304 8.146 2.158 RESID 100 (R): N 124.395 124.395 120.354 4.041 RESID 100 (R): HA 4.567 4.567 4.440 0.127 RESID 100 (R): CA 55.246 55.246 54.905 0.341 RESID 100 (R): CB 32.673 32.673 31.524 1.149 RESID 100 (R): H 9.037 9.037 7.667 1.370 RESID 101 (D): N 124.596 124.596 120.973 3.623 RESID 101 (D): HA 4.733 4.733 4.803 -0.070 RESID 101 (D): CA 52.916 52.916 53.659 -0.743 RESID 101 (D): CB 38.097 38.097 40.240 -2.143 RESID 101 (D): H 8.898 8.898 8.458 0.440 RESID 102 (E): N 121.916 121.916 122.259 -0.343 RESID 102 (E): HA 4.918 4.918 4.654 0.264 RESID 102 (E): CA 52.546 52.546 54.370 -1.824 RESID 102 (E): CB 33.062 33.062 32.486 0.576 RESID 102 (E): H 7.876 7.876 8.268 -0.392 RESID 103 (P): HA 5.099 5.099 4.421 0.678 RESID 103 (P): CA 62.689 62.689 62.409 0.280 RESID 103 (P): CB 33.140 33.140 32.589 0.551 RESID 104 (V): N 118.661 118.661 120.029 -1.368 RESID 104 (V): HA 4.403 4.403 4.176 0.227 RESID 104 (V): CA 61.216 61.216 61.182 0.034 RESID 104 (V): CB 35.543 35.543 32.998 2.545 RESID 104 (V): H 8.362 8.362 8.343 0.019 RESID 105 (A): N 126.902 126.902 128.852 -1.950 RESID 105 (A): HA 5.170 5.170 4.533 0.637 RESID 105 (A): CA 51.622 51.622 52.269 -0.647 RESID 105 (A): CB 21.017 21.017 21.283 -0.266 RESID 105 (A): H 8.726 8.726 8.466 0.260 RESID 106 (F): N 119.156 119.156 113.188 5.968 RESID 106 (F): HA 5.236 5.236 4.431 0.805 RESID 106 (F): CA 56.646 56.646 55.144 1.502 RESID 106 (F): CB 41.300 41.300 40.462 0.838 RESID 106 (F): H 7.597 7.597 6.944 0.653 RESID 107 (V): N 120.344 120.344 118.247 2.097 RESID 107 (V): HA 4.219 4.219 4.285 -0.066 RESID 107 (V): CA 59.546 59.546 59.770 -0.224 RESID 107 (V): CB 35.200 35.200 33.998 1.202 RESID 107 (V): H 8.267 8.267 8.524 -0.257 RESID 108 (L): N 121.820 121.820 120.858 0.962 RESID 108 (L): HA 4.429 4.429 4.890 -0.461 RESID 108 (L): CA 51.866 51.866 51.249 0.617 RESID 108 (L): CB 41.100 41.100 42.825 -1.725 RESID 108 (L): H 7.737 7.737 8.426 -0.689 RESID 109 (P): HA 3.711 3.711 4.473 -0.762 RESID 109 (P): CA 63.672 63.672 63.530 0.142 RESID 109 (P): CB 31.073 31.073 30.353 0.720 RESID 110 (G): N 112.032 112.032 111.985 0.047 RESID 110 (G): CA 44.843 44.843 45.258 -0.415 RESID 110 (G): H 9.026 9.026 8.372 0.654 RESID 111 (T): N 119.141 119.141 119.845 -0.704 RESID 111 (T): HA 4.330 4.330 4.565 -0.235 RESID 111 (T): CA 63.346 63.346 61.804 1.542 RESID 111 (T): CB 69.512 69.512 69.836 -0.324 RESID 111 (T): H 8.039 8.039 7.892 0.147 RESID 112 (A): N 131.125 131.125 129.335 1.790 RESID 112 (A): HA 5.707 5.707 4.556 1.151 RESID 112 (A): CA 50.312 50.312 51.256 -0.944 RESID 112 (A): CB 19.922 19.922 19.608 0.314 RESID 112 (A): H 8.900 8.900 8.530 0.370 RESID 113 (F): N 116.476 116.476 121.554 -5.078 RESID 113 (F): HA 4.658 4.658 4.859 -0.201 RESID 113 (F): CA 56.672 56.672 55.430 1.242 RESID 113 (F): CB 38.393 38.393 41.634 -3.241 RESID 113 (F): H 9.220 9.220 8.681 0.539 RESID 114 (R): N 117.116 117.116 123.930 -6.814 RESID 114 (R): HA 5.640 5.640 5.025 0.615 RESID 114 (R): CA 55.070 55.070 55.867 -0.797 RESID 114 (R): CB 34.900 34.900 30.852 4.048 RESID 114 (R): H 9.145 9.145 8.534 0.611 RESID 115 (V): N 113.755 113.755 117.177 -3.422 RESID 115 (V): HA 4.853 4.853 4.648 0.205 RESID 115 (V): CA 58.772 58.772 59.759 -0.987 RESID 115 (V): CB 37.500 37.500 35.246 2.254 RESID 115 (V): H 8.441 8.441 8.615 -0.174 RESID 116 (S): N 115.947 115.947 114.343 1.604 RESID 116 (S): HA 4.530 4.530 4.566 -0.036 RESID 116 (S): CA 58.168 58.168 57.525 0.643 RESID 116 (S): CB 64.399 64.399 64.476 -0.077 RESID 116 (S): H 8.723 8.723 8.441 0.282 RESID 117 (A): N 123.625 123.625 128.060 -4.435 RESID 117 (A): HA 3.980 3.980 4.092 -0.112 RESID 117 (A): CA 55.772 55.772 54.869 0.903 RESID 117 (A): CB 18.110 18.110 18.815 -0.705 RESID 117 (A): H 9.143 9.143 8.964 0.179 RESID 118 (G): N 106.332 106.332 106.936 -0.604 RESID 118 (G): CA 46.900 46.900 46.397 0.503 RESID 118 (G): H 8.937 8.937 7.680 1.257 RESID 119 (V): N 124.965 124.965 123.523 1.442 RESID 119 (V): HA 3.843 3.843 3.803 0.040 RESID 119 (V): CA 65.816 65.816 63.785 2.031 RESID 119 (V): CB 31.967 31.967 31.232 0.735 RESID 119 (V): H 7.376 7.376 7.653 -0.277 RESID 120 (A): N 122.605 122.605 121.469 1.136 RESID 120 (A): HA 3.672 3.672 3.912 -0.240 RESID 120 (A): CA 55.472 55.472 55.293 0.179 RESID 120 (A): CB 18.454 18.454 17.878 0.576 RESID 120 (A): H 8.805 8.805 8.057 0.748 RESID 121 (A): N 119.852 119.852 120.219 -0.367 RESID 121 (A): HA 4.088 4.088 3.993 0.095 RESID 121 (A): CA 54.946 54.946 54.954 -0.008 RESID 121 (A): CB 17.678 17.678 18.215 -0.537 RESID 121 (A): H 7.976 7.976 7.815 0.161 RESID 122 (E): N 118.977 118.977 117.934 1.043 RESID 122 (E): HA 4.146 4.146 4.112 0.034 RESID 122 (E): CA 59.272 59.272 59.039 0.233 RESID 122 (E): CB 29.700 29.700 29.783 -0.083 RESID 122 (E): H 7.369 7.369 7.684 -0.315 RESID 123 (M): N 116.735 116.735 117.860 -1.125 RESID 123 (M): HA 3.941 3.941 4.229 -0.288 RESID 123 (M): CA 60.416 60.416 58.175 2.241 RESID 123 (M): CB 33.973 33.973 31.766 2.207 RESID 123 (M): H 8.794 8.794 8.148 0.646 RESID 124 (T): N 112.866 112.866 110.612 2.254 RESID 124 (T): HA 4.605 4.605 4.387 0.218 RESID 124 (T): CA 64.742 64.742 64.858 -0.116 RESID 124 (T): CB 68.392 68.392 68.662 -0.271 RESID 124 (T): H 8.622 8.622 8.254 0.368 RESID 125 (E): N 125.722 125.722 120.518 5.204 RESID 125 (E): HA 4.143 4.143 4.151 -0.008 RESID 125 (E): CA 59.639 59.639 58.087 1.552 RESID 125 (E): H 8.054 8.054 7.484 0.570 RESID 126 (R): N 114.393 114.393 117.137 -2.744 RESID 126 (R): HA 4.373 4.373 4.266 0.107 RESID 126 (R): CA 56.472 56.472 56.991 -0.519 RESID 126 (R): CB 31.800 31.800 30.954 0.846 RESID 126 (R): H 7.703 7.703 8.076 -0.373 RESID 127 (G): N 107.070 107.070 106.295 0.775 RESID 127 (G): CA 46.200 46.200 45.891 0.309 RESID 127 (G): H 7.759 7.759 7.787 -0.028 RESID 128 (L): N 116.338 116.338 117.788 -1.450 RESID 128 (L): HA 4.371 4.371 4.582 -0.211 RESID 128 (L): CA 55.572 55.572 54.829 0.743 RESID 128 (L): CB 42.427 42.427 43.114 -0.687 RESID 128 (L): H 8.293 8.293 7.354 0.939 RESID 129 (A): N 116.379 116.379 119.123 -2.744 RESID 129 (A): HA 5.130 5.130 4.978 0.152 RESID 129 (A): CA 50.142 50.142 50.935 -0.793 RESID 129 (A): CB 23.308 23.308 22.315 0.993 RESID 129 (A): H 7.351 7.351 7.389 -0.038 RESID 130 (R): N 115.969 115.969 120.890 -4.921 RESID 130 (R): HA 4.922 4.922 4.872 0.050 RESID 130 (R): CA 53.189 53.189 54.320 -1.131 RESID 130 (R): CB 33.453 33.453 34.715 -1.262 RESID 130 (R): H 8.771 8.771 8.799 -0.028 RESID 131 (M): N 120.973 120.973 123.178 -2.205 RESID 131 (M): HA 4.415 4.415 4.560 -0.145 RESID 131 (M): CA 55.677 55.677 55.960 -0.283 RESID 131 (M): CB 31.527 31.527 32.097 -0.570 RESID 131 (M): H 8.910 8.910 8.671 0.239 N HA C CA CB H RESID 74 (T): 0.655 -0.147 ----- -0.469 -1.202 0.107 RESID 75 (V): 2.007 0.321 ----- -0.776 1.584 0.333 RESID 76 (I): 3.897 -0.168 ----- -0.220 -0.563 0.704 RESID 77 (L): -1.004 -0.239 ----- 0.304 0.034 -0.054 RESID 78 (D): -3.288 -0.099 ----- -0.295 -0.233 -0.185 RESID 79 (T): 3.509 -0.333 ----- 0.822 -1.815 0.877 RESID 80 (S): 2.342 -0.303 ----- 1.672 -0.223 0.030 RESID 81 (E): -1.268 -0.101 ----- -0.034 -0.240 -0.154 RESID 82 (L): -2.355 0.012 ----- -0.442 0.652 -0.467 RESID 83 (V): -0.421 -0.097 ----- -0.096 0.583 0.254 RESID 84 (T): -4.386 0.558 ----- -0.338 0.033 -0.227 RESID 85 (V): -7.533 0.380 ----- -2.042 -0.205 0.494 RESID 86 (V): -11.663 -0.463 ----- 1.789 -0.798 -0.115 RESID 87 (A): -2.633 -0.132 ----- 1.092 -0.473 -0.017 RESID 88 (L): -0.242 -0.012 ----- -1.023 0.195 0.135 RESID 89 (V): -0.181 0.050 ----- -1.093 1.214 -0.146 RESID 90 (K): -3.902 0.380 ----- -0.303 1.438 -0.195 RESID 91 (L): -1.168 -0.022 ----- -0.376 -0.155 0.472 RESID 92 (H): -1.796 0.253 ----- 0.324 -0.214 -0.012 RESID 93 (T): 1.508 0.018 ----- -0.665 -1.277 0.193 RESID 94 (D): -6.172 -0.234 ----- 0.141 0.217 -0.368 RESID 95 (A): 0.287 0.541 ----- 0.521 1.527 -0.833 RESID 96 (L): 1.157 0.753 ----- -1.310 0.402 0.177 RESID 97 (H): -3.063 -0.167 ----- 1.821 0.399 0.445 RESID 98 (A): -4.325 -0.466 ----- 2.193 0.207 -0.506 RESID 99 (T): -2.925 0.432 ----- -1.495 1.401 2.158 RESID 100 (R): 4.041 0.127 ----- 0.341 1.149 1.370 RESID 101 (D): 3.623 -0.070 ----- -0.743 -2.143 0.440 RESID 102 (E): -0.343 0.264 ----- -1.824 0.576 -0.392 RESID 103 (P): ----- 0.678 ----- 0.280 0.551 ----- RESID 104 (V): -1.368 0.227 ----- 0.034 2.545 0.019 RESID 105 (A): -1.950 0.637 ----- -0.647 -0.266 0.260 RESID 106 (F): 5.968 0.805 ----- 1.502 0.838 0.653 RESID 107 (V): 2.097 -0.066 ----- -0.224 1.202 -0.257 RESID 108 (L): 0.962 -0.461 ----- 0.617 -1.725 -0.689 RESID 109 (P): ----- -0.762 ----- 0.142 0.720 ----- RESID 110 (G): 0.047 ----- ----- -0.415 ----- 0.654 RESID 111 (T): -0.704 -0.235 ----- 1.542 -0.324 0.147 RESID 112 (A): 1.790 1.151 ----- -0.944 0.314 0.370 RESID 113 (F): -5.078 -0.201 ----- 1.242 -3.241 0.539 RESID 114 (R): -6.814 0.615 ----- -0.797 4.048 0.611 RESID 115 (V): -3.422 0.205 ----- -0.987 2.254 -0.174 RESID 116 (S): 1.604 -0.036 ----- 0.643 -0.077 0.282 RESID 117 (A): -4.435 -0.112 ----- 0.903 -0.705 0.179 RESID 118 (G): -0.604 ----- ----- 0.503 ----- 1.257 RESID 119 (V): 1.442 0.040 ----- 2.031 0.735 -0.277 RESID 120 (A): 1.136 -0.240 ----- 0.179 0.576 0.748 RESID 121 (A): -0.367 0.095 ----- -0.008 -0.537 0.161 RESID 122 (E): 1.043 0.034 ----- 0.233 -0.083 -0.315 RESID 123 (M): -1.125 -0.288 ----- 2.241 2.207 0.646 RESID 124 (T): 2.254 0.218 ----- -0.116 -0.271 0.368 RESID 125 (E): 5.204 -0.008 ----- 1.552 ----- 0.570 RESID 126 (R): -2.744 0.107 ----- -0.519 0.846 -0.373 RESID 127 (G): 0.775 ----- ----- 0.309 ----- -0.028 RESID 128 (L): -1.450 -0.211 ----- 0.743 -0.687 0.939 RESID 129 (A): -2.744 0.152 ----- -0.793 0.993 -0.038 RESID 130 (R): -4.921 0.050 ----- -1.131 -1.262 -0.028 RESID 131 (M): -2.205 -0.145 ----- -0.283 -0.570 0.239 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 57 Average Difference: 0.903 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 62 Average Difference: -0.067 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 59 Average Difference: -0.092 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 55 Average Difference: -0.178 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 57 Average Difference: -0.193 +/- 0.520 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.612 2.117 RESID 73 (D): HA 4.620 4.620 4.673 -0.053 RESID 73 (D): CA 54.246 54.246 54.677 -0.431 RESID 73 (D): CB 41.077 41.077 42.033 -0.957 RESID 73 (D): H 8.508 8.508 8.617 -0.109 RESID 74 (T): N 114.613 114.613 115.328 -0.715 RESID 74 (T): HA 4.328 4.328 4.466 -0.138 RESID 74 (T): CA 62.046 62.046 62.484 -0.438 RESID 74 (T): CB 69.779 69.779 71.038 -1.260 RESID 74 (T): H 8.047 8.047 7.933 0.114 RESID 75 (V): N 123.803 123.803 121.306 2.497 RESID 75 (V): HA 4.123 4.123 3.839 0.284 RESID 75 (V): CA 62.272 62.272 62.762 -0.490 RESID 75 (V): CB 32.873 32.873 31.256 1.617 RESID 75 (V): H 8.225 8.225 8.009 0.216 RESID 76 (I): N 126.050 126.050 122.238 3.812 RESID 76 (I): HA 4.172 4.172 4.433 -0.261 RESID 76 (I): CA 60.469 60.469 59.947 0.523 RESID 76 (I): CB 38.570 38.570 37.929 0.641 RESID 76 (I): H 8.349 8.349 7.719 0.630 RESID 77 (L): N 127.505 127.505 128.948 -1.443 RESID 77 (L): HA 4.374 4.374 4.653 -0.279 RESID 77 (L): CA 55.042 55.042 55.466 -0.424 RESID 77 (L): CB 42.700 42.700 42.973 -0.273 RESID 77 (L): H 8.408 8.408 8.363 0.045 RESID 78 (D): N 122.422 122.422 125.710 -3.288 RESID 78 (D): HA 4.809 4.809 4.779 0.030 RESID 78 (D): CA 53.746 53.746 54.501 -0.755 RESID 78 (D): CB 41.327 41.327 41.798 -0.471 RESID 78 (D): H 8.468 8.468 8.601 -0.133 RESID 79 (T): N 115.682 115.682 112.880 2.802 RESID 79 (T): HA 4.237 4.237 4.676 -0.439 RESID 79 (T): CA 62.272 62.272 61.058 1.214 RESID 79 (T): CB 68.766 68.766 71.255 -2.489 RESID 79 (T): H 8.447 8.447 8.042 0.405 RESID 80 (S): N 118.485 118.485 115.998 2.487 RESID 80 (S): HA 4.349 4.349 4.778 -0.429 RESID 80 (S): CA 60.346 60.346 58.507 1.839 RESID 80 (S): CB 63.372 63.372 63.887 -0.515 RESID 80 (S): H 8.521 8.521 8.447 0.074 RESID 81 (E): N 121.082 121.082 123.250 -2.168 RESID 81 (E): HA 4.399 4.399 4.587 -0.188 RESID 81 (E): CA 55.946 55.946 56.291 -0.345 RESID 81 (E): CB 30.073 30.073 30.435 -0.362 RESID 81 (E): H 8.192 8.192 8.400 -0.208 RESID 82 (L): N 120.855 120.855 123.108 -2.253 RESID 82 (L): HA 4.486 4.486 4.434 0.052 RESID 82 (L): CA 54.319 54.319 55.523 -1.204 RESID 82 (L): CB 43.302 43.302 42.314 0.988 RESID 82 (L): H 7.804 7.804 8.451 -0.647 RESID 83 (V): N 119.700 119.700 118.531 1.169 RESID 83 (V): HA 4.429 4.429 4.612 -0.183 RESID 83 (V): CA 60.069 60.069 60.352 -0.283 RESID 83 (V): CB 34.830 34.830 34.709 0.121 RESID 83 (V): H 9.270 9.270 8.984 0.286 RESID 84 (T): N 118.866 118.866 122.853 -3.987 RESID 84 (T): HA 4.838 4.838 4.214 0.624 RESID 84 (T): CA 62.246 62.246 63.178 -0.932 RESID 84 (T): CB 68.463 68.463 69.153 -0.690 RESID 84 (T): H 8.380 8.380 8.606 -0.226 RESID 85 (V): N 120.684 120.684 128.608 -7.924 RESID 85 (V): HA 4.786 4.786 4.261 0.525 RESID 85 (V): CA 57.719 57.719 60.574 -2.855 RESID 85 (V): CB 35.000 35.000 35.784 -0.784 RESID 85 (V): H 8.678 8.678 8.163 0.515 RESID 86 (V): N 116.897 116.897 129.160 -12.263 RESID 86 (V): HA 4.583 4.583 5.029 -0.446 RESID 86 (V): CA 60.546 60.546 58.465 2.081 RESID 86 (V): CB 34.700 34.700 35.554 -0.854 RESID 86 (V): H 8.926 8.926 8.880 0.046 RESID 87 (A): N 127.774 127.774 130.996 -3.222 RESID 87 (A): HA 4.357 4.357 4.532 -0.175 RESID 87 (A): CA 53.527 53.527 52.339 1.188 RESID 87 (A): CB 19.248 19.248 19.674 -0.426 RESID 87 (A): H 8.508 8.508 8.431 0.077 RESID 88 (L): N 122.162 122.162 122.997 -0.835 RESID 88 (L): HA 4.565 4.565 4.517 0.048 RESID 88 (L): CA 55.019 55.019 56.358 -1.339 RESID 88 (L): CB 42.700 42.700 42.477 0.223 RESID 88 (L): H 9.104 9.104 8.888 0.216 RESID 89 (V): N 112.263 112.263 112.305 -0.042 RESID 89 (V): HA 4.532 4.532 4.478 0.054 RESID 89 (V): CA 58.446 58.446 59.627 -1.181 RESID 89 (V): CB 36.300 36.300 35.022 1.278 RESID 89 (V): H 7.444 7.444 7.614 -0.170 RESID 90 (K): N 118.799 118.799 122.233 -3.434 RESID 90 (K): HA 4.582 4.582 4.206 0.376 RESID 90 (K): CA 56.946 56.946 56.979 -0.033 RESID 90 (K): CB 32.573 32.573 31.123 1.450 RESID 90 (K): H 8.198 8.198 8.375 -0.177 RESID 91 (L): N 124.814 124.814 125.636 -0.822 RESID 91 (L): HA 4.750 4.750 4.790 -0.040 RESID 91 (L): CA 54.132 54.132 54.571 -0.439 RESID 91 (L): CB 46.400 46.400 46.583 -0.183 RESID 91 (L): H 8.351 8.351 7.880 0.471 RESID 92 (H): N 121.971 121.971 123.213 -1.242 RESID 92 (H): HA 5.112 5.112 4.809 0.303 RESID 92 (H): CA 55.553 55.553 55.381 0.172 RESID 92 (H): CB 30.227 30.227 30.424 -0.197 RESID 92 (H): H 8.555 8.555 8.641 -0.086 RESID 93 (T): N 119.332 119.332 117.409 1.923 RESID 93 (T): HA 4.492 4.492 4.492 -0.000 RESID 93 (T): CA 59.546 59.546 60.922 -1.376 RESID 93 (T): CB 69.472 69.472 70.972 -1.500 RESID 93 (T): H 8.182 8.182 7.896 0.286 RESID 94 (D): N 121.861 121.861 127.372 -5.511 RESID 94 (D): HA 4.979 4.979 5.195 -0.216 RESID 94 (D): CA 53.673 53.673 52.956 0.717 RESID 94 (D): CB 41.027 41.027 41.413 -0.386 RESID 94 (D): H 8.133 8.133 8.540 -0.407 RESID 95 (A): N 125.785 125.785 127.752 -1.967 RESID 95 (A): HA 5.153 5.153 4.709 0.444 RESID 95 (A): CA 50.916 50.916 50.775 0.141 RESID 95 (A): CB 24.090 24.090 21.333 2.757 RESID 95 (A): H 7.992 7.992 8.239 -0.247 RESID 96 (L): N 120.726 120.726 124.836 -4.110 RESID 96 (L): HA 5.311 5.311 4.475 0.836 RESID 96 (L): CA 53.416 53.416 53.614 -0.198 RESID 96 (L): CB 46.000 46.000 42.272 3.728 RESID 96 (L): H 8.661 8.661 8.603 0.058 RESID 97 (H): N 121.175 121.175 125.945 -4.770 RESID 97 (H): HA 4.269 4.269 4.343 -0.074 RESID 97 (H): CA 58.316 58.316 56.960 1.356 RESID 97 (H): CB 30.973 30.973 30.883 0.090 RESID 97 (H): H 8.725 8.725 8.400 0.325 RESID 98 (A): N 126.618 126.618 129.837 -3.219 RESID 98 (A): HA 3.759 3.759 4.316 -0.557 RESID 98 (A): CA 56.672 56.672 53.989 2.683 RESID 98 (A): CB 19.377 19.377 19.328 0.050 RESID 98 (A): H 8.260 8.260 8.616 -0.356 RESID 99 (T): N 107.369 107.369 112.734 -5.365 RESID 99 (T): HA 4.584 4.584 4.220 0.364 RESID 99 (T): CA 61.872 61.872 63.693 -1.821 RESID 99 (T): CB 70.442 70.442 69.064 1.378 RESID 99 (T): H 10.304 10.304 8.146 2.158 RESID 100 (R): N 124.395 124.395 120.464 3.931 RESID 100 (R): HA 4.567 4.567 4.517 0.050 RESID 100 (R): CA 55.246 55.246 54.774 0.472 RESID 100 (R): CB 32.673 32.673 31.390 1.283 RESID 100 (R): H 9.037 9.037 7.665 1.372 RESID 101 (D): N 124.596 124.596 121.033 3.563 RESID 101 (D): HA 4.733 4.733 4.833 -0.100 RESID 101 (D): CA 52.916 52.916 54.155 -1.239 RESID 101 (D): CB 38.097 38.097 40.820 -2.723 RESID 101 (D): H 8.898 8.898 8.472 0.426 RESID 102 (E): N 121.916 121.916 121.071 0.845 RESID 102 (E): HA 4.918 4.918 4.656 0.262 RESID 102 (E): CA 52.546 52.546 54.678 -2.132 RESID 102 (E): CB 33.062 33.062 32.739 0.323 RESID 102 (E): H 7.876 7.876 8.275 -0.399 RESID 103 (P): HA 5.099 5.099 4.451 0.648 RESID 103 (P): CA 62.689 62.689 62.400 0.289 RESID 103 (P): CB 33.140 33.140 32.627 0.513 RESID 104 (V): N 118.661 118.661 120.217 -1.556 RESID 104 (V): HA 4.403 4.403 4.168 0.235 RESID 104 (V): CA 61.216 61.216 61.039 0.177 RESID 104 (V): CB 35.543 35.543 33.228 2.314 RESID 104 (V): H 8.362 8.362 7.935 0.427 RESID 105 (A): N 126.902 126.902 128.779 -1.877 RESID 105 (A): HA 5.170 5.170 4.573 0.597 RESID 105 (A): CA 51.622 51.622 52.216 -0.594 RESID 105 (A): CB 21.017 21.017 21.297 -0.281 RESID 105 (A): H 8.726 8.726 8.422 0.304 RESID 106 (F): N 119.156 119.156 113.372 5.784 RESID 106 (F): HA 5.236 5.236 4.437 0.799 RESID 106 (F): CA 56.646 56.646 55.143 1.503 RESID 106 (F): CB 41.300 41.300 40.403 0.897 RESID 106 (F): H 7.597 7.597 6.963 0.634 RESID 107 (V): N 120.344 120.344 118.371 1.973 RESID 107 (V): HA 4.219 4.219 4.292 -0.073 RESID 107 (V): CA 59.546 59.546 59.795 -0.249 RESID 107 (V): CB 35.200 35.200 33.972 1.228 RESID 107 (V): H 8.267 8.267 8.477 -0.210 RESID 108 (L): N 121.820 121.820 120.973 0.847 RESID 108 (L): HA 4.429 4.429 4.892 -0.463 RESID 108 (L): CA 51.866 51.866 51.853 0.013 RESID 108 (L): CB 41.100 41.100 43.307 -2.208 RESID 108 (L): H 7.737 7.737 8.422 -0.685 RESID 109 (P): HA 3.711 3.711 4.550 -0.839 RESID 109 (P): CA 63.672 63.672 63.525 0.147 RESID 109 (P): CB 31.073 31.073 30.355 0.718 RESID 110 (G): N 112.032 112.032 111.971 0.061 RESID 110 (G): CA 44.843 44.843 45.270 -0.427 RESID 110 (G): H 9.026 9.026 8.381 0.645 RESID 111 (T): N 119.141 119.141 120.104 -0.963 RESID 111 (T): HA 4.330 4.330 4.570 -0.240 RESID 111 (T): CA 63.346 63.346 61.892 1.454 RESID 111 (T): CB 69.512 69.512 69.873 -0.361 RESID 111 (T): H 8.039 8.039 7.906 0.133 RESID 112 (A): N 131.125 131.125 129.003 2.122 RESID 112 (A): HA 5.707 5.707 4.553 1.154 RESID 112 (A): CA 50.312 50.312 51.208 -0.895 RESID 112 (A): CB 19.922 19.922 19.585 0.337 RESID 112 (A): H 8.900 8.900 8.537 0.363 RESID 113 (F): N 116.476 116.476 121.524 -5.048 RESID 113 (F): HA 4.658 4.658 4.882 -0.224 RESID 113 (F): CA 56.672 56.672 55.427 1.245 RESID 113 (F): CB 38.393 38.393 41.607 -3.214 RESID 113 (F): H 9.220 9.220 8.628 0.592 RESID 114 (R): N 117.116 117.116 123.779 -6.663 RESID 114 (R): HA 5.640 5.640 5.027 0.613 RESID 114 (R): CA 55.070 55.070 55.890 -0.820 RESID 114 (R): CB 34.900 34.900 30.776 4.124 RESID 114 (R): H 9.145 9.145 8.584 0.561 RESID 115 (V): N 113.755 113.755 118.662 -4.907 RESID 115 (V): HA 4.853 4.853 4.740 0.113 RESID 115 (V): CA 58.772 58.772 59.344 -0.572 RESID 115 (V): CB 37.500 37.500 35.421 2.079 RESID 115 (V): H 8.441 8.441 8.687 -0.246 RESID 116 (S): N 115.947 115.947 114.967 0.980 RESID 116 (S): HA 4.530 4.530 4.587 -0.057 RESID 116 (S): CA 58.168 58.168 57.610 0.558 RESID 116 (S): CB 64.399 64.399 63.502 0.897 RESID 116 (S): H 8.723 8.723 8.436 0.287 RESID 117 (A): N 123.625 123.625 127.055 -3.430 RESID 117 (A): HA 3.980 3.980 3.965 0.015 RESID 117 (A): CA 55.772 55.772 55.309 0.463 RESID 117 (A): CB 18.110 18.110 18.675 -0.565 RESID 117 (A): H 9.143 9.143 8.954 0.189 RESID 118 (G): N 106.332 106.332 104.347 1.985 RESID 118 (G): CA 46.900 46.900 46.162 0.738 RESID 118 (G): H 8.937 8.937 8.444 0.493 RESID 119 (V): N 124.965 124.965 123.057 1.908 RESID 119 (V): HA 3.843 3.843 3.802 0.041 RESID 119 (V): CA 65.816 65.816 64.609 1.207 RESID 119 (V): CB 31.967 31.967 31.242 0.725 RESID 119 (V): H 7.376 7.376 7.553 -0.177 RESID 120 (A): N 122.605 122.605 121.997 0.608 RESID 120 (A): HA 3.672 3.672 3.913 -0.241 RESID 120 (A): CA 55.472 55.472 55.392 0.080 RESID 120 (A): CB 18.454 18.454 17.973 0.482 RESID 120 (A): H 8.805 8.805 8.458 0.347 RESID 121 (A): N 119.852 119.852 120.303 -0.451 RESID 121 (A): HA 4.088 4.088 4.014 0.074 RESID 121 (A): CA 54.946 54.946 54.913 0.034 RESID 121 (A): CB 17.678 17.678 18.298 -0.620 RESID 121 (A): H 7.976 7.976 7.866 0.110 RESID 122 (E): N 118.977 118.977 118.574 0.403 RESID 122 (E): HA 4.146 4.146 4.182 -0.036 RESID 122 (E): CA 59.272 59.272 58.672 0.599 RESID 122 (E): CB 29.700 29.700 29.496 0.204 RESID 122 (E): H 7.369 7.369 7.703 -0.334 RESID 123 (M): N 116.735 116.735 117.490 -0.755 RESID 123 (M): HA 3.941 3.941 4.191 -0.250 RESID 123 (M): CA 60.416 60.416 58.089 2.327 RESID 123 (M): CB 33.973 33.973 31.694 2.279 RESID 123 (M): H 8.794 8.794 8.120 0.674 RESID 124 (T): N 112.866 112.866 110.197 2.669 RESID 124 (T): HA 4.605 4.605 4.328 0.277 RESID 124 (T): CA 64.742 64.742 64.911 -0.169 RESID 124 (T): CB 68.392 68.392 68.645 -0.253 RESID 124 (T): H 8.622 8.622 8.209 0.413 RESID 125 (E): N 125.722 125.722 120.704 5.018 RESID 125 (E): HA 4.143 4.143 4.145 -0.002 RESID 125 (E): CA 59.639 59.639 58.092 1.547 RESID 125 (E): H 8.054 8.054 7.487 0.567 RESID 126 (R): N 114.393 114.393 117.893 -3.500 RESID 126 (R): HA 4.373 4.373 4.284 0.089 RESID 126 (R): CA 56.472 56.472 56.889 -0.416 RESID 126 (R): CB 31.800 31.800 30.545 1.255 RESID 126 (R): H 7.703 7.703 8.033 -0.330 RESID 127 (G): N 107.070 107.070 105.561 1.509 RESID 127 (G): CA 46.200 46.200 45.701 0.499 RESID 127 (G): H 7.759 7.759 8.184 -0.425 RESID 128 (L): N 116.338 116.338 117.968 -1.630 RESID 128 (L): HA 4.371 4.371 4.609 -0.238 RESID 128 (L): CA 55.572 55.572 54.944 0.628 RESID 128 (L): CB 42.427 42.427 43.034 -0.607 RESID 128 (L): H 8.293 8.293 7.612 0.681 RESID 129 (A): N 116.379 116.379 119.142 -2.763 RESID 129 (A): HA 5.130 5.130 4.882 0.248 RESID 129 (A): CA 50.142 50.142 50.818 -0.676 RESID 129 (A): CB 23.308 23.308 22.375 0.933 RESID 129 (A): H 7.351 7.351 7.401 -0.050 RESID 130 (R): N 115.969 115.969 120.314 -4.345 RESID 130 (R): HA 4.922 4.922 4.862 0.060 RESID 130 (R): CA 53.189 53.189 54.534 -1.345 RESID 130 (R): CB 33.453 33.453 34.644 -1.191 RESID 130 (R): H 8.771 8.771 8.880 -0.109 RESID 131 (M): N 120.973 120.973 122.549 -1.576 RESID 131 (M): HA 4.415 4.415 4.375 0.040 RESID 131 (M): CA 55.677 55.677 57.081 -1.403 RESID 131 (M): CB 31.527 31.527 32.764 -1.237 RESID 131 (M): H 8.910 8.910 8.670 0.240 N HA C CA CB H RESID 74 (T): -0.715 -0.138 ----- -0.438 -1.260 0.114 RESID 75 (V): 2.497 0.284 ----- -0.490 1.617 0.216 RESID 76 (I): 3.812 -0.261 ----- 0.523 0.641 0.630 RESID 77 (L): -1.443 -0.279 ----- -0.424 -0.273 0.045 RESID 78 (D): -3.288 0.030 ----- -0.755 -0.471 -0.133 RESID 79 (T): 2.802 -0.439 ----- 1.214 -2.489 0.405 RESID 80 (S): 2.487 -0.429 ----- 1.839 -0.515 0.074 RESID 81 (E): -2.168 -0.188 ----- -0.345 -0.362 -0.208 RESID 82 (L): -2.253 0.052 ----- -1.204 0.988 -0.647 RESID 83 (V): 1.169 -0.183 ----- -0.283 0.121 0.286 RESID 84 (T): -3.987 0.624 ----- -0.932 -0.690 -0.226 RESID 85 (V): -7.924 0.525 ----- -2.855 -0.784 0.515 RESID 86 (V): -12.263 -0.446 ----- 2.081 -0.854 0.046 RESID 87 (A): -3.222 -0.175 ----- 1.188 -0.426 0.077 RESID 88 (L): -0.835 0.048 ----- -1.339 0.223 0.216 RESID 89 (V): -0.042 0.054 ----- -1.181 1.278 -0.170 RESID 90 (K): -3.434 0.376 ----- -0.033 1.450 -0.177 RESID 91 (L): -0.822 -0.040 ----- -0.439 -0.183 0.471 RESID 92 (H): -1.242 0.303 ----- 0.172 -0.197 -0.086 RESID 93 (T): 1.923 -0.000 ----- -1.376 -1.500 0.286 RESID 94 (D): -5.511 -0.216 ----- 0.717 -0.386 -0.407 RESID 95 (A): -1.967 0.444 ----- 0.141 2.757 -0.247 RESID 96 (L): -4.110 0.836 ----- -0.198 3.728 0.058 RESID 97 (H): -4.770 -0.074 ----- 1.356 0.090 0.325 RESID 98 (A): -3.219 -0.557 ----- 2.683 0.050 -0.356 RESID 99 (T): -5.365 0.364 ----- -1.821 1.378 2.158 RESID 100 (R): 3.931 0.050 ----- 0.472 1.283 1.372 RESID 101 (D): 3.563 -0.100 ----- -1.239 -2.723 0.426 RESID 102 (E): 0.845 0.262 ----- -2.132 0.323 -0.399 RESID 103 (P): ----- 0.648 ----- 0.289 0.513 ----- RESID 104 (V): -1.556 0.235 ----- 0.177 2.314 0.427 RESID 105 (A): -1.877 0.597 ----- -0.594 -0.281 0.304 RESID 106 (F): 5.784 0.799 ----- 1.503 0.897 0.634 RESID 107 (V): 1.973 -0.073 ----- -0.249 1.228 -0.210 RESID 108 (L): 0.847 -0.463 ----- 0.013 -2.208 -0.685 RESID 109 (P): ----- -0.839 ----- 0.147 0.718 ----- RESID 110 (G): 0.061 ----- ----- -0.427 ----- 0.645 RESID 111 (T): -0.963 -0.240 ----- 1.454 -0.361 0.133 RESID 112 (A): 2.122 1.154 ----- -0.895 0.337 0.363 RESID 113 (F): -5.048 -0.224 ----- 1.245 -3.214 0.592 RESID 114 (R): -6.663 0.613 ----- -0.820 4.124 0.561 RESID 115 (V): -4.907 0.113 ----- -0.572 2.079 -0.246 RESID 116 (S): 0.980 -0.057 ----- 0.558 0.897 0.287 RESID 117 (A): -3.430 0.015 ----- 0.463 -0.565 0.189 RESID 118 (G): 1.985 ----- ----- 0.738 ----- 0.493 RESID 119 (V): 1.908 0.041 ----- 1.207 0.725 -0.177 RESID 120 (A): 0.608 -0.241 ----- 0.080 0.482 0.347 RESID 121 (A): -0.451 0.074 ----- 0.034 -0.620 0.110 RESID 122 (E): 0.403 -0.036 ----- 0.599 0.204 -0.334 RESID 123 (M): -0.755 -0.250 ----- 2.327 2.279 0.674 RESID 124 (T): 2.669 0.277 ----- -0.169 -0.253 0.413 RESID 125 (E): 5.018 -0.002 ----- 1.547 ----- 0.567 RESID 126 (R): -3.500 0.089 ----- -0.416 1.255 -0.330 RESID 127 (G): 1.509 ----- ----- 0.499 ----- -0.425 RESID 128 (L): -1.630 -0.238 ----- 0.628 -0.607 0.681 RESID 129 (A): -2.763 0.248 ----- -0.676 0.933 -0.050 RESID 130 (R): -4.345 0.060 ----- -1.345 -1.191 -0.109 RESID 131 (M): -1.576 0.040 ----- -1.403 -1.237 0.240 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 57 Average Difference: 1.001 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 62 Average Difference: -0.066 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 59 Average Difference: -0.007 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 55 Average Difference: -0.187 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 57 Average Difference: -0.169 +/- 0.473 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.403 2.326 RESID 73 (D): HA 4.620 4.620 4.651 -0.031 RESID 73 (D): CA 54.246 54.246 54.660 -0.414 RESID 73 (D): CB 41.077 41.077 41.731 -0.654 RESID 73 (D): H 8.508 8.508 8.608 -0.100 RESID 74 (T): N 114.613 114.613 115.564 -0.951 RESID 74 (T): HA 4.328 4.328 4.417 -0.089 RESID 74 (T): CA 62.046 62.046 62.303 -0.257 RESID 74 (T): CB 69.779 69.779 71.044 -1.265 RESID 74 (T): H 8.047 8.047 7.916 0.131 RESID 75 (V): N 123.803 123.803 120.765 3.038 RESID 75 (V): HA 4.123 4.123 3.847 0.276 RESID 75 (V): CA 62.272 62.272 62.865 -0.593 RESID 75 (V): CB 32.873 32.873 30.956 1.917 RESID 75 (V): H 8.225 8.225 8.067 0.158 RESID 76 (I): N 126.050 126.050 121.811 4.239 RESID 76 (I): HA 4.172 4.172 4.438 -0.266 RESID 76 (I): CA 60.469 60.469 59.946 0.523 RESID 76 (I): CB 38.570 38.570 38.225 0.345 RESID 76 (I): H 8.349 8.349 7.705 0.644 RESID 77 (L): N 127.505 127.505 128.663 -1.158 RESID 77 (L): HA 4.374 4.374 4.689 -0.315 RESID 77 (L): CA 55.042 55.042 54.907 0.135 RESID 77 (L): CB 42.700 42.700 42.750 -0.050 RESID 77 (L): H 8.408 8.408 8.505 -0.097 RESID 78 (D): N 122.422 122.422 124.552 -2.130 RESID 78 (D): HA 4.809 4.809 4.793 0.016 RESID 78 (D): CA 53.746 53.746 54.313 -0.568 RESID 78 (D): CB 41.327 41.327 41.497 -0.170 RESID 78 (D): H 8.468 8.468 8.696 -0.228 RESID 79 (T): N 115.682 115.682 110.908 4.774 RESID 79 (T): HA 4.237 4.237 4.764 -0.527 RESID 79 (T): CA 62.272 62.272 60.378 1.894 RESID 79 (T): CB 68.766 68.766 71.852 -3.086 RESID 79 (T): H 8.447 8.447 7.876 0.571 RESID 80 (S): N 118.485 118.485 115.839 2.646 RESID 80 (S): HA 4.349 4.349 4.702 -0.353 RESID 80 (S): CA 60.346 60.346 58.272 2.074 RESID 80 (S): CB 63.372 63.372 63.604 -0.232 RESID 80 (S): H 8.521 8.521 8.505 0.016 RESID 81 (E): N 121.082 121.082 123.366 -2.284 RESID 81 (E): HA 4.399 4.399 4.502 -0.103 RESID 81 (E): CA 55.946 55.946 55.226 0.720 RESID 81 (E): CB 30.073 30.073 29.381 0.692 RESID 81 (E): H 8.192 8.192 8.284 -0.092 RESID 82 (L): N 120.855 120.855 122.463 -1.608 RESID 82 (L): HA 4.486 4.486 4.387 0.099 RESID 82 (L): CA 54.319 54.319 54.816 -0.497 RESID 82 (L): CB 43.302 43.302 42.349 0.953 RESID 82 (L): H 7.804 7.804 8.084 -0.280 RESID 83 (V): N 119.700 119.700 118.508 1.192 RESID 83 (V): HA 4.429 4.429 4.627 -0.198 RESID 83 (V): CA 60.069 60.069 59.828 0.241 RESID 83 (V): CB 34.830 34.830 33.543 1.287 RESID 83 (V): H 9.270 9.270 8.938 0.332 RESID 84 (T): N 118.866 118.866 124.012 -5.146 RESID 84 (T): HA 4.838 4.838 4.212 0.626 RESID 84 (T): CA 62.246 62.246 62.931 -0.685 RESID 84 (T): CB 68.463 68.463 69.168 -0.705 RESID 84 (T): H 8.380 8.380 8.639 -0.259 RESID 85 (V): N 120.684 120.684 127.988 -7.304 RESID 85 (V): HA 4.786 4.786 4.229 0.557 RESID 85 (V): CA 57.719 57.719 59.803 -2.084 RESID 85 (V): CB 35.000 35.000 35.299 -0.299 RESID 85 (V): H 8.678 8.678 8.564 0.114 RESID 86 (V): N 116.897 116.897 128.413 -11.516 RESID 86 (V): HA 4.583 4.583 4.991 -0.408 RESID 86 (V): CA 60.546 60.546 58.821 1.726 RESID 86 (V): CB 34.700 34.700 35.102 -0.402 RESID 86 (V): H 8.926 8.926 8.873 0.053 RESID 87 (A): N 127.774 127.774 130.826 -3.052 RESID 87 (A): HA 4.357 4.357 4.465 -0.108 RESID 87 (A): CA 53.527 53.527 52.425 1.102 RESID 87 (A): CB 19.248 19.248 19.823 -0.575 RESID 87 (A): H 8.508 8.508 8.476 0.032 RESID 88 (L): N 122.162 122.162 121.857 0.305 RESID 88 (L): HA 4.565 4.565 4.576 -0.011 RESID 88 (L): CA 55.019 55.019 56.077 -1.058 RESID 88 (L): CB 42.700 42.700 42.611 0.090 RESID 88 (L): H 9.104 9.104 8.911 0.193 RESID 89 (V): N 112.263 112.263 112.532 -0.269 RESID 89 (V): HA 4.532 4.532 4.480 0.052 RESID 89 (V): CA 58.446 58.446 59.567 -1.121 RESID 89 (V): CB 36.300 36.300 35.094 1.206 RESID 89 (V): H 7.444 7.444 7.573 -0.129 RESID 90 (K): N 118.799 118.799 122.632 -3.833 RESID 90 (K): HA 4.582 4.582 4.199 0.383 RESID 90 (K): CA 56.946 56.946 57.219 -0.273 RESID 90 (K): CB 32.573 32.573 31.094 1.479 RESID 90 (K): H 8.198 8.198 8.391 -0.193 RESID 91 (L): N 124.814 124.814 125.944 -1.130 RESID 91 (L): HA 4.750 4.750 4.789 -0.039 RESID 91 (L): CA 54.132 54.132 54.526 -0.394 RESID 91 (L): CB 46.400 46.400 46.526 -0.126 RESID 91 (L): H 8.351 8.351 7.865 0.486 RESID 92 (H): N 121.971 121.971 123.828 -1.857 RESID 92 (H): HA 5.112 5.112 4.858 0.254 RESID 92 (H): CA 55.553 55.553 55.361 0.192 RESID 92 (H): CB 30.227 30.227 30.380 -0.152 RESID 92 (H): H 8.555 8.555 8.590 -0.035 RESID 93 (T): N 119.332 119.332 117.703 1.629 RESID 93 (T): HA 4.492 4.492 4.468 0.024 RESID 93 (T): CA 59.546 59.546 60.061 -0.515 RESID 93 (T): CB 69.472 69.472 70.749 -1.276 RESID 93 (T): H 8.182 8.182 7.973 0.209 RESID 94 (D): N 121.861 121.861 127.473 -5.612 RESID 94 (D): HA 4.979 4.979 5.219 -0.240 RESID 94 (D): CA 53.673 53.673 53.373 0.300 RESID 94 (D): CB 41.027 41.027 40.784 0.243 RESID 94 (D): H 8.133 8.133 8.432 -0.299 RESID 95 (A): N 125.785 125.785 126.361 -0.576 RESID 95 (A): HA 5.153 5.153 4.701 0.452 RESID 95 (A): CA 50.916 50.916 50.748 0.168 RESID 95 (A): CB 24.090 24.090 21.541 2.549 RESID 95 (A): H 7.992 7.992 8.230 -0.238 RESID 96 (L): N 120.726 120.726 125.780 -5.054 RESID 96 (L): HA 5.311 5.311 4.417 0.894 RESID 96 (L): CA 53.416 53.416 53.953 -0.537 RESID 96 (L): CB 46.000 46.000 42.051 3.949 RESID 96 (L): H 8.661 8.661 8.605 0.056 RESID 97 (H): N 121.175 121.175 125.686 -4.511 RESID 97 (H): HA 4.269 4.269 4.364 -0.095 RESID 97 (H): CA 58.316 58.316 56.813 1.503 RESID 97 (H): CB 30.973 30.973 30.849 0.124 RESID 97 (H): H 8.725 8.725 8.114 0.611 RESID 98 (A): N 126.618 126.618 130.248 -3.630 RESID 98 (A): HA 3.759 3.759 4.295 -0.536 RESID 98 (A): CA 56.672 56.672 53.967 2.705 RESID 98 (A): CB 19.377 19.377 19.425 -0.048 RESID 98 (A): H 8.260 8.260 8.691 -0.431 RESID 99 (T): N 107.369 107.369 112.291 -4.922 RESID 99 (T): HA 4.584 4.584 4.192 0.392 RESID 99 (T): CA 61.872 61.872 63.479 -1.607 RESID 99 (T): CB 70.442 70.442 69.118 1.324 RESID 99 (T): H 10.304 10.304 8.157 2.147 RESID 100 (R): N 124.395 124.395 121.321 3.074 RESID 100 (R): HA 4.567 4.567 4.499 0.068 RESID 100 (R): CA 55.246 55.246 54.932 0.314 RESID 100 (R): CB 32.673 32.673 31.550 1.123 RESID 100 (R): H 9.037 9.037 7.901 1.136 RESID 101 (D): N 124.596 124.596 118.269 6.327 RESID 101 (D): HA 4.733 4.733 4.776 -0.043 RESID 101 (D): CA 52.916 52.916 53.513 -0.597 RESID 101 (D): CB 38.097 38.097 40.118 -2.021 RESID 101 (D): H 8.898 8.898 8.516 0.382 RESID 102 (E): N 121.916 121.916 120.612 1.304 RESID 102 (E): HA 4.918 4.918 4.607 0.311 RESID 102 (E): CA 52.546 52.546 54.291 -1.745 RESID 102 (E): CB 33.062 33.062 32.182 0.880 RESID 102 (E): H 7.876 7.876 8.319 -0.443 RESID 103 (P): HA 5.099 5.099 4.456 0.643 RESID 103 (P): CA 62.689 62.689 62.497 0.192 RESID 103 (P): CB 33.140 33.140 32.649 0.491 RESID 104 (V): N 118.661 118.661 119.941 -1.280 RESID 104 (V): HA 4.403 4.403 4.153 0.250 RESID 104 (V): CA 61.216 61.216 61.285 -0.069 RESID 104 (V): CB 35.543 35.543 33.627 1.916 RESID 104 (V): H 8.362 8.362 7.949 0.413 RESID 105 (A): N 126.902 126.902 128.355 -1.453 RESID 105 (A): HA 5.170 5.170 4.632 0.538 RESID 105 (A): CA 51.622 51.622 51.889 -0.267 RESID 105 (A): CB 21.017 21.017 21.401 -0.383 RESID 105 (A): H 8.726 8.726 8.409 0.317 RESID 106 (F): N 119.156 119.156 113.428 5.728 RESID 106 (F): HA 5.236 5.236 4.472 0.764 RESID 106 (F): CA 56.646 56.646 55.276 1.371 RESID 106 (F): CB 41.300 41.300 40.041 1.259 RESID 106 (F): H 7.597 7.597 6.910 0.687 RESID 107 (V): N 120.344 120.344 118.258 2.086 RESID 107 (V): HA 4.219 4.219 4.329 -0.110 RESID 107 (V): CA 59.546 59.546 59.698 -0.152 RESID 107 (V): CB 35.200 35.200 34.155 1.045 RESID 107 (V): H 8.267 8.267 8.388 -0.121 RESID 108 (L): N 121.820 121.820 120.615 1.205 RESID 108 (L): HA 4.429 4.429 4.891 -0.462 RESID 108 (L): CA 51.866 51.866 51.948 -0.082 RESID 108 (L): CB 41.100 41.100 43.367 -2.268 RESID 108 (L): H 7.737 7.737 8.407 -0.670 RESID 109 (P): HA 3.711 3.711 4.536 -0.825 RESID 109 (P): CA 63.672 63.672 63.525 0.147 RESID 109 (P): CB 31.073 31.073 30.331 0.742 RESID 110 (G): N 112.032 112.032 111.910 0.122 RESID 110 (G): CA 44.843 44.843 45.296 -0.453 RESID 110 (G): H 9.026 9.026 8.379 0.647 RESID 111 (T): N 119.141 119.141 119.582 -0.441 RESID 111 (T): HA 4.330 4.330 4.465 -0.135 RESID 111 (T): CA 63.346 63.346 62.014 1.332 RESID 111 (T): CB 69.512 69.512 70.094 -0.582 RESID 111 (T): H 8.039 8.039 7.910 0.129 RESID 112 (A): N 131.125 131.125 129.518 1.607 RESID 112 (A): HA 5.707 5.707 4.555 1.152 RESID 112 (A): CA 50.312 50.312 51.203 -0.891 RESID 112 (A): CB 19.922 19.922 19.489 0.433 RESID 112 (A): H 8.900 8.900 8.589 0.311 RESID 113 (F): N 116.476 116.476 121.960 -5.484 RESID 113 (F): HA 4.658 4.658 4.923 -0.265 RESID 113 (F): CA 56.672 56.672 55.273 1.399 RESID 113 (F): CB 38.393 38.393 41.543 -3.150 RESID 113 (F): H 9.220 9.220 8.588 0.632 RESID 114 (R): N 117.116 117.116 123.184 -6.068 RESID 114 (R): HA 5.640 5.640 5.111 0.529 RESID 114 (R): CA 55.070 55.070 55.657 -0.587 RESID 114 (R): CB 34.900 34.900 31.046 3.854 RESID 114 (R): H 9.145 9.145 8.545 0.600 RESID 115 (V): N 113.755 113.755 117.883 -4.128 RESID 115 (V): HA 4.853 4.853 4.687 0.166 RESID 115 (V): CA 58.772 58.772 59.630 -0.858 RESID 115 (V): CB 37.500 37.500 35.658 1.842 RESID 115 (V): H 8.441 8.441 8.651 -0.210 RESID 116 (S): N 115.947 115.947 115.082 0.865 RESID 116 (S): HA 4.530 4.530 4.565 -0.035 RESID 116 (S): CA 58.168 58.168 57.569 0.599 RESID 116 (S): CB 64.399 64.399 63.439 0.960 RESID 116 (S): H 8.723 8.723 8.442 0.281 RESID 117 (A): N 123.625 123.625 126.961 -3.336 RESID 117 (A): HA 3.980 3.980 3.951 0.029 RESID 117 (A): CA 55.772 55.772 55.338 0.434 RESID 117 (A): CB 18.110 18.110 18.660 -0.550 RESID 117 (A): H 9.143 9.143 8.907 0.236 RESID 118 (G): N 106.332 106.332 104.497 1.835 RESID 118 (G): CA 46.900 46.900 45.763 1.137 RESID 118 (G): H 8.937 8.937 8.324 0.613 RESID 119 (V): N 124.965 124.965 123.150 1.815 RESID 119 (V): HA 3.843 3.843 3.722 0.121 RESID 119 (V): CA 65.816 65.816 65.645 0.171 RESID 119 (V): CB 31.967 31.967 31.905 0.062 RESID 119 (V): H 7.376 7.376 7.526 -0.150 RESID 120 (A): N 122.605 122.605 121.481 1.124 RESID 120 (A): HA 3.672 3.672 3.910 -0.238 RESID 120 (A): CA 55.472 55.472 55.300 0.172 RESID 120 (A): CB 18.454 18.454 17.887 0.567 RESID 120 (A): H 8.805 8.805 8.405 0.400 RESID 121 (A): N 119.852 119.852 120.210 -0.358 RESID 121 (A): HA 4.088 4.088 4.001 0.087 RESID 121 (A): CA 54.946 54.946 54.961 -0.015 RESID 121 (A): CB 17.678 17.678 18.217 -0.539 RESID 121 (A): H 7.976 7.976 7.809 0.167 RESID 122 (E): N 118.977 118.977 118.170 0.807 RESID 122 (E): HA 4.146 4.146 4.124 0.022 RESID 122 (E): CA 59.272 59.272 58.984 0.288 RESID 122 (E): CB 29.700 29.700 29.636 0.065 RESID 122 (E): H 7.369 7.369 7.718 -0.349 RESID 123 (M): N 116.735 116.735 117.881 -1.146 RESID 123 (M): HA 3.941 3.941 4.238 -0.297 RESID 123 (M): CA 60.416 60.416 58.187 2.229 RESID 123 (M): CB 33.973 33.973 31.802 2.171 RESID 123 (M): H 8.794 8.794 8.063 0.731 RESID 124 (T): N 112.866 112.866 110.032 2.834 RESID 124 (T): HA 4.605 4.605 4.298 0.307 RESID 124 (T): CA 64.742 64.742 64.950 -0.208 RESID 124 (T): CB 68.392 68.392 68.555 -0.163 RESID 124 (T): H 8.622 8.622 8.230 0.392 RESID 125 (E): N 125.722 125.722 120.528 5.194 RESID 125 (E): HA 4.143 4.143 4.143 -0.000 RESID 125 (E): CA 59.639 59.639 58.116 1.523 RESID 125 (E): H 8.054 8.054 7.480 0.574 RESID 126 (R): N 114.393 114.393 118.252 -3.859 RESID 126 (R): HA 4.373 4.373 4.307 0.066 RESID 126 (R): CA 56.472 56.472 56.437 0.035 RESID 126 (R): CB 31.800 31.800 30.479 1.321 RESID 126 (R): H 7.703 7.703 8.017 -0.314 RESID 127 (G): N 107.070 107.070 105.441 1.629 RESID 127 (G): CA 46.200 46.200 45.601 0.599 RESID 127 (G): H 7.759 7.759 8.192 -0.433 RESID 128 (L): N 116.338 116.338 117.522 -1.184 RESID 128 (L): HA 4.371 4.371 4.644 -0.273 RESID 128 (L): CA 55.572 55.572 54.797 0.774 RESID 128 (L): CB 42.427 42.427 43.122 -0.695 RESID 128 (L): H 8.293 8.293 7.587 0.706 RESID 129 (A): N 116.379 116.379 119.500 -3.121 RESID 129 (A): HA 5.130 5.130 4.903 0.227 RESID 129 (A): CA 50.142 50.142 50.791 -0.649 RESID 129 (A): CB 23.308 23.308 22.426 0.882 RESID 129 (A): H 7.351 7.351 7.399 -0.048 RESID 130 (R): N 115.969 115.969 119.770 -3.801 RESID 130 (R): HA 4.922 4.922 4.846 0.076 RESID 130 (R): CA 53.189 53.189 54.794 -1.605 RESID 130 (R): CB 33.453 33.453 34.731 -1.278 RESID 130 (R): H 8.771 8.771 8.898 -0.127 RESID 131 (M): N 120.973 120.973 122.894 -1.921 RESID 131 (M): HA 4.415 4.415 4.364 0.051 RESID 131 (M): CA 55.677 55.677 56.855 -1.178 RESID 131 (M): CB 31.527 31.527 32.428 -0.901 RESID 131 (M): H 8.910 8.910 8.683 0.227 N HA C CA CB H RESID 74 (T): -0.951 -0.089 ----- -0.257 -1.265 0.131 RESID 75 (V): 3.038 0.276 ----- -0.593 1.917 0.158 RESID 76 (I): 4.239 -0.266 ----- 0.523 0.345 0.644 RESID 77 (L): -1.158 -0.315 ----- 0.135 -0.050 -0.097 RESID 78 (D): -2.130 0.016 ----- -0.568 -0.170 -0.228 RESID 79 (T): 4.774 -0.527 ----- 1.894 -3.086 0.571 RESID 80 (S): 2.646 -0.353 ----- 2.074 -0.232 0.016 RESID 81 (E): -2.284 -0.103 ----- 0.720 0.692 -0.092 RESID 82 (L): -1.608 0.099 ----- -0.497 0.953 -0.280 RESID 83 (V): 1.192 -0.198 ----- 0.241 1.287 0.332 RESID 84 (T): -5.146 0.626 ----- -0.685 -0.705 -0.259 RESID 85 (V): -7.304 0.557 ----- -2.084 -0.299 0.114 RESID 86 (V): -11.516 -0.408 ----- 1.726 -0.402 0.053 RESID 87 (A): -3.052 -0.108 ----- 1.102 -0.575 0.032 RESID 88 (L): 0.305 -0.011 ----- -1.058 0.090 0.193 RESID 89 (V): -0.269 0.052 ----- -1.121 1.206 -0.129 RESID 90 (K): -3.833 0.383 ----- -0.273 1.479 -0.193 RESID 91 (L): -1.130 -0.039 ----- -0.394 -0.126 0.486 RESID 92 (H): -1.857 0.254 ----- 0.192 -0.152 -0.035 RESID 93 (T): 1.629 0.024 ----- -0.515 -1.276 0.209 RESID 94 (D): -5.612 -0.240 ----- 0.300 0.243 -0.299 RESID 95 (A): -0.576 0.452 ----- 0.168 2.549 -0.238 RESID 96 (L): -5.054 0.894 ----- -0.537 3.949 0.056 RESID 97 (H): -4.511 -0.095 ----- 1.503 0.124 0.611 RESID 98 (A): -3.630 -0.536 ----- 2.705 -0.048 -0.431 RESID 99 (T): -4.922 0.392 ----- -1.607 1.324 2.147 RESID 100 (R): 3.074 0.068 ----- 0.314 1.123 1.136 RESID 101 (D): 6.327 -0.043 ----- -0.597 -2.021 0.382 RESID 102 (E): 1.304 0.311 ----- -1.745 0.880 -0.443 RESID 103 (P): ----- 0.643 ----- 0.192 0.491 ----- RESID 104 (V): -1.280 0.250 ----- -0.069 1.916 0.413 RESID 105 (A): -1.453 0.538 ----- -0.267 -0.383 0.317 RESID 106 (F): 5.728 0.764 ----- 1.371 1.259 0.687 RESID 107 (V): 2.086 -0.110 ----- -0.152 1.045 -0.121 RESID 108 (L): 1.205 -0.462 ----- -0.082 -2.268 -0.670 RESID 109 (P): ----- -0.825 ----- 0.147 0.742 ----- RESID 110 (G): 0.122 ----- ----- -0.453 ----- 0.647 RESID 111 (T): -0.441 -0.135 ----- 1.332 -0.582 0.129 RESID 112 (A): 1.607 1.152 ----- -0.891 0.433 0.311 RESID 113 (F): -5.484 -0.265 ----- 1.399 -3.150 0.632 RESID 114 (R): -6.068 0.529 ----- -0.587 3.854 0.600 RESID 115 (V): -4.128 0.166 ----- -0.858 1.842 -0.210 RESID 116 (S): 0.865 -0.035 ----- 0.599 0.960 0.281 RESID 117 (A): -3.336 0.029 ----- 0.434 -0.550 0.236 RESID 118 (G): 1.835 ----- ----- 1.137 ----- 0.613 RESID 119 (V): 1.815 0.121 ----- 0.171 0.062 -0.150 RESID 120 (A): 1.124 -0.238 ----- 0.172 0.567 0.400 RESID 121 (A): -0.358 0.087 ----- -0.015 -0.539 0.167 RESID 122 (E): 0.807 0.022 ----- 0.288 0.065 -0.349 RESID 123 (M): -1.146 -0.297 ----- 2.229 2.171 0.731 RESID 124 (T): 2.834 0.307 ----- -0.208 -0.163 0.392 RESID 125 (E): 5.194 -0.000 ----- 1.523 ----- 0.574 RESID 126 (R): -3.859 0.066 ----- 0.035 1.321 -0.314 RESID 127 (G): 1.629 ----- ----- 0.599 ----- -0.433 RESID 128 (L): -1.184 -0.273 ----- 0.774 -0.695 0.706 RESID 129 (A): -3.121 0.227 ----- -0.649 0.882 -0.048 RESID 130 (R): -3.801 0.076 ----- -1.605 -1.278 -0.127 RESID 131 (M): -1.921 0.051 ----- -1.178 -0.901 0.227 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 57 Average Difference: 0.814 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 62 Average Difference: -0.073 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 59 Average Difference: -0.102 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 55 Average Difference: -0.258 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 57 Average Difference: -0.177 +/- 0.462 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 118.851 0.878 RESID 73 (D): HA 4.620 4.620 4.667 -0.047 RESID 73 (D): CA 54.246 54.246 55.022 -0.776 RESID 73 (D): CB 41.077 41.077 41.527 -0.450 RESID 73 (D): H 8.508 8.508 8.528 -0.020 RESID 74 (T): N 114.613 114.613 114.666 -0.053 RESID 74 (T): HA 4.328 4.328 4.318 0.010 RESID 74 (T): CA 62.046 62.046 62.581 -0.534 RESID 74 (T): CB 69.779 69.779 70.935 -1.156 RESID 74 (T): H 8.047 8.047 7.915 0.132 RESID 75 (V): N 123.803 123.803 120.397 3.406 RESID 75 (V): HA 4.123 4.123 3.800 0.323 RESID 75 (V): CA 62.272 62.272 63.410 -1.138 RESID 75 (V): CB 32.873 32.873 30.749 2.124 RESID 75 (V): H 8.225 8.225 7.892 0.333 RESID 76 (I): N 126.050 126.050 121.664 4.386 RESID 76 (I): HA 4.172 4.172 4.367 -0.195 RESID 76 (I): CA 60.469 60.469 60.812 -0.343 RESID 76 (I): CB 38.570 38.570 38.684 -0.115 RESID 76 (I): H 8.349 8.349 7.689 0.660 RESID 77 (L): N 127.505 127.505 128.503 -0.998 RESID 77 (L): HA 4.374 4.374 4.620 -0.246 RESID 77 (L): CA 55.042 55.042 55.025 0.017 RESID 77 (L): CB 42.700 42.700 42.600 0.100 RESID 77 (L): H 8.408 8.408 8.393 0.015 RESID 78 (D): N 122.422 122.422 127.041 -4.619 RESID 78 (D): HA 4.809 4.809 4.923 -0.114 RESID 78 (D): CA 53.746 53.746 54.628 -0.882 RESID 78 (D): CB 41.327 41.327 41.948 -0.621 RESID 78 (D): H 8.468 8.468 8.788 -0.320 RESID 79 (T): N 115.682 115.682 112.553 3.129 RESID 79 (T): HA 4.237 4.237 4.564 -0.327 RESID 79 (T): CA 62.272 62.272 61.470 0.802 RESID 79 (T): CB 68.766 68.766 70.571 -1.805 RESID 79 (T): H 8.447 8.447 7.613 0.834 RESID 80 (S): N 118.485 118.485 116.516 1.969 RESID 80 (S): HA 4.349 4.349 4.664 -0.315 RESID 80 (S): CA 60.346 60.346 58.639 1.707 RESID 80 (S): CB 63.372 63.372 63.597 -0.225 RESID 80 (S): H 8.521 8.521 8.507 0.014 RESID 81 (E): N 121.082 121.082 122.671 -1.589 RESID 81 (E): HA 4.399 4.399 4.488 -0.089 RESID 81 (E): CA 55.946 55.946 55.914 0.032 RESID 81 (E): CB 30.073 30.073 30.340 -0.267 RESID 81 (E): H 8.192 8.192 8.405 -0.213 RESID 82 (L): N 120.855 120.855 122.731 -1.876 RESID 82 (L): HA 4.486 4.486 4.561 -0.075 RESID 82 (L): CA 54.319 54.319 54.389 -0.070 RESID 82 (L): CB 43.302 43.302 42.281 1.021 RESID 82 (L): H 7.804 7.804 8.210 -0.406 RESID 83 (V): N 119.700 119.700 120.748 -1.048 RESID 83 (V): HA 4.429 4.429 4.594 -0.165 RESID 83 (V): CA 60.069 60.069 60.638 -0.569 RESID 83 (V): CB 34.830 34.830 33.679 1.151 RESID 83 (V): H 9.270 9.270 9.022 0.248 RESID 84 (T): N 118.866 118.866 123.033 -4.167 RESID 84 (T): HA 4.838 4.838 4.212 0.626 RESID 84 (T): CA 62.246 62.246 62.905 -0.659 RESID 84 (T): CB 68.463 68.463 69.186 -0.723 RESID 84 (T): H 8.380 8.380 8.576 -0.196 RESID 85 (V): N 120.684 120.684 128.311 -7.627 RESID 85 (V): HA 4.786 4.786 4.265 0.521 RESID 85 (V): CA 57.719 57.719 60.413 -2.694 RESID 85 (V): CB 35.000 35.000 35.589 -0.589 RESID 85 (V): H 8.678 8.678 8.316 0.362 RESID 86 (V): N 116.897 116.897 128.513 -11.616 RESID 86 (V): HA 4.583 4.583 5.028 -0.445 RESID 86 (V): CA 60.546 60.546 58.723 1.823 RESID 86 (V): CB 34.700 34.700 35.347 -0.647 RESID 86 (V): H 8.926 8.926 8.808 0.118 RESID 87 (A): N 127.774 127.774 130.729 -2.955 RESID 87 (A): HA 4.357 4.357 4.464 -0.107 RESID 87 (A): CA 53.527 53.527 52.439 1.088 RESID 87 (A): CB 19.248 19.248 19.808 -0.560 RESID 87 (A): H 8.508 8.508 8.464 0.044 RESID 88 (L): N 122.162 122.162 121.917 0.245 RESID 88 (L): HA 4.565 4.565 4.558 0.007 RESID 88 (L): CA 55.019 55.019 56.032 -1.013 RESID 88 (L): CB 42.700 42.700 42.583 0.117 RESID 88 (L): H 9.104 9.104 8.963 0.141 RESID 89 (V): N 112.263 112.263 112.493 -0.230 RESID 89 (V): HA 4.532 4.532 4.421 0.111 RESID 89 (V): CA 58.446 58.446 59.666 -1.220 RESID 89 (V): CB 36.300 36.300 35.192 1.108 RESID 89 (V): H 7.444 7.444 7.563 -0.119 RESID 90 (K): N 118.799 118.799 122.124 -3.325 RESID 90 (K): HA 4.582 4.582 4.247 0.335 RESID 90 (K): CA 56.946 56.946 57.281 -0.334 RESID 90 (K): CB 32.573 32.573 31.035 1.538 RESID 90 (K): H 8.198 8.198 8.373 -0.175 RESID 91 (L): N 124.814 124.814 125.913 -1.099 RESID 91 (L): HA 4.750 4.750 4.793 -0.043 RESID 91 (L): CA 54.132 54.132 54.503 -0.371 RESID 91 (L): CB 46.400 46.400 46.557 -0.157 RESID 91 (L): H 8.351 8.351 7.877 0.474 RESID 92 (H): N 121.971 121.971 123.745 -1.774 RESID 92 (H): HA 5.112 5.112 4.865 0.247 RESID 92 (H): CA 55.553 55.553 55.189 0.364 RESID 92 (H): CB 30.227 30.227 30.391 -0.164 RESID 92 (H): H 8.555 8.555 8.573 -0.018 RESID 93 (T): N 119.332 119.332 117.397 1.935 RESID 93 (T): HA 4.492 4.492 4.471 0.021 RESID 93 (T): CA 59.546 59.546 60.280 -0.734 RESID 93 (T): CB 69.472 69.472 70.880 -1.409 RESID 93 (T): H 8.182 8.182 7.986 0.196 RESID 94 (D): N 121.861 121.861 127.589 -5.728 RESID 94 (D): HA 4.979 4.979 5.155 -0.176 RESID 94 (D): CA 53.673 53.673 52.660 1.014 RESID 94 (D): CB 41.027 41.027 40.875 0.152 RESID 94 (D): H 8.133 8.133 8.432 -0.299 RESID 95 (A): N 125.785 125.785 128.347 -2.562 RESID 95 (A): HA 5.153 5.153 4.682 0.471 RESID 95 (A): CA 50.916 50.916 50.725 0.191 RESID 95 (A): CB 24.090 24.090 21.363 2.727 RESID 95 (A): H 7.992 7.992 8.160 -0.168 RESID 96 (L): N 120.726 120.726 124.850 -4.124 RESID 96 (L): HA 5.311 5.311 4.472 0.839 RESID 96 (L): CA 53.416 53.416 53.528 -0.112 RESID 96 (L): CB 46.000 46.000 42.239 3.761 RESID 96 (L): H 8.661 8.661 8.598 0.063 RESID 97 (H): N 121.175 121.175 126.025 -4.850 RESID 97 (H): HA 4.269 4.269 4.340 -0.071 RESID 97 (H): CA 58.316 58.316 56.947 1.369 RESID 97 (H): CB 30.973 30.973 30.889 0.084 RESID 97 (H): H 8.725 8.725 8.373 0.352 RESID 98 (A): N 126.618 126.618 130.352 -3.734 RESID 98 (A): HA 3.759 3.759 4.307 -0.548 RESID 98 (A): CA 56.672 56.672 53.951 2.721 RESID 98 (A): CB 19.377 19.377 19.482 -0.105 RESID 98 (A): H 8.260 8.260 8.699 -0.439 RESID 99 (T): N 107.369 107.369 109.231 -1.862 RESID 99 (T): HA 4.584 4.584 4.182 0.402 RESID 99 (T): CA 61.872 61.872 62.712 -0.841 RESID 99 (T): CB 70.442 70.442 69.073 1.369 RESID 99 (T): H 10.304 10.304 8.239 2.065 RESID 100 (R): N 124.395 124.395 121.136 3.259 RESID 100 (R): HA 4.567 4.567 4.508 0.059 RESID 100 (R): CA 55.246 55.246 54.821 0.425 RESID 100 (R): CB 32.673 32.673 31.655 1.018 RESID 100 (R): H 9.037 9.037 7.812 1.225 RESID 101 (D): N 124.596 124.596 121.397 3.199 RESID 101 (D): HA 4.733 4.733 4.858 -0.125 RESID 101 (D): CA 52.916 52.916 54.056 -1.139 RESID 101 (D): CB 38.097 38.097 40.352 -2.255 RESID 101 (D): H 8.898 8.898 8.438 0.460 RESID 102 (E): N 121.916 121.916 121.110 0.806 RESID 102 (E): HA 4.918 4.918 4.665 0.253 RESID 102 (E): CA 52.546 52.546 54.173 -1.627 RESID 102 (E): CB 33.062 33.062 32.598 0.464 RESID 102 (E): H 7.876 7.876 8.282 -0.406 RESID 103 (P): HA 5.099 5.099 4.463 0.636 RESID 103 (P): CA 62.689 62.689 62.572 0.117 RESID 103 (P): CB 33.140 33.140 32.457 0.683 RESID 104 (V): N 118.661 118.661 119.877 -1.216 RESID 104 (V): HA 4.403 4.403 4.114 0.289 RESID 104 (V): CA 61.216 61.216 61.545 -0.329 RESID 104 (V): CB 35.543 35.543 33.891 1.652 RESID 104 (V): H 8.362 8.362 7.851 0.511 RESID 105 (A): N 126.902 126.902 129.155 -2.253 RESID 105 (A): HA 5.170 5.170 4.596 0.574 RESID 105 (A): CA 51.622 51.622 52.163 -0.541 RESID 105 (A): CB 21.017 21.017 21.011 0.006 RESID 105 (A): H 8.726 8.726 8.378 0.348 RESID 106 (F): N 119.156 119.156 113.636 5.520 RESID 106 (F): HA 5.236 5.236 4.483 0.753 RESID 106 (F): CA 56.646 56.646 55.199 1.447 RESID 106 (F): CB 41.300 41.300 40.758 0.542 RESID 106 (F): H 7.597 7.597 6.929 0.668 RESID 107 (V): N 120.344 120.344 118.926 1.418 RESID 107 (V): HA 4.219 4.219 4.335 -0.116 RESID 107 (V): CA 59.546 59.546 59.114 0.432 RESID 107 (V): CB 35.200 35.200 33.960 1.240 RESID 107 (V): H 8.267 8.267 8.439 -0.172 RESID 108 (L): N 121.820 121.820 120.854 0.966 RESID 108 (L): HA 4.429 4.429 4.891 -0.462 RESID 108 (L): CA 51.866 51.866 51.946 -0.080 RESID 108 (L): CB 41.100 41.100 43.347 -2.247 RESID 108 (L): H 7.737 7.737 8.380 -0.643 RESID 109 (P): HA 3.711 3.711 4.532 -0.821 RESID 109 (P): CA 63.672 63.672 63.530 0.142 RESID 109 (P): CB 31.073 31.073 30.345 0.728 RESID 110 (G): N 112.032 112.032 111.888 0.144 RESID 110 (G): CA 44.843 44.843 45.297 -0.454 RESID 110 (G): H 9.026 9.026 8.357 0.669 RESID 111 (T): N 119.141 119.141 119.678 -0.537 RESID 111 (T): HA 4.330 4.330 4.543 -0.213 RESID 111 (T): CA 63.346 63.346 62.424 0.922 RESID 111 (T): CB 69.512 69.512 70.044 -0.532 RESID 111 (T): H 8.039 8.039 7.943 0.096 RESID 112 (A): N 131.125 131.125 129.344 1.781 RESID 112 (A): HA 5.707 5.707 4.531 1.176 RESID 112 (A): CA 50.312 50.312 51.158 -0.846 RESID 112 (A): CB 19.922 19.922 19.555 0.367 RESID 112 (A): H 8.900 8.900 8.568 0.332 RESID 113 (F): N 116.476 116.476 122.110 -5.634 RESID 113 (F): HA 4.658 4.658 4.933 -0.275 RESID 113 (F): CA 56.672 56.672 55.335 1.337 RESID 113 (F): CB 38.393 38.393 41.448 -3.055 RESID 113 (F): H 9.220 9.220 8.578 0.642 RESID 114 (R): N 117.116 117.116 124.041 -6.925 RESID 114 (R): HA 5.640 5.640 5.077 0.563 RESID 114 (R): CA 55.070 55.070 55.900 -0.830 RESID 114 (R): CB 34.900 34.900 30.936 3.964 RESID 114 (R): H 9.145 9.145 8.597 0.548 RESID 115 (V): N 113.755 113.755 119.015 -5.260 RESID 115 (V): HA 4.853 4.853 4.703 0.150 RESID 115 (V): CA 58.772 58.772 58.394 0.378 RESID 115 (V): CB 37.500 37.500 34.782 2.718 RESID 115 (V): H 8.441 8.441 8.816 -0.375 RESID 116 (S): N 115.947 115.947 115.302 0.645 RESID 116 (S): HA 4.530 4.530 4.557 -0.027 RESID 116 (S): CA 58.168 58.168 57.795 0.373 RESID 116 (S): CB 64.399 64.399 63.415 0.984 RESID 116 (S): H 8.723 8.723 8.456 0.267 RESID 117 (A): N 123.625 123.625 126.899 -3.274 RESID 117 (A): HA 3.980 3.980 3.946 0.034 RESID 117 (A): CA 55.772 55.772 55.514 0.258 RESID 117 (A): CB 18.110 18.110 18.657 -0.546 RESID 117 (A): H 9.143 9.143 8.846 0.297 RESID 118 (G): N 106.332 106.332 104.366 1.966 RESID 118 (G): CA 46.900 46.900 45.785 1.115 RESID 118 (G): H 8.937 8.937 8.360 0.577 RESID 119 (V): N 124.965 124.965 123.179 1.786 RESID 119 (V): HA 3.843 3.843 3.698 0.145 RESID 119 (V): CA 65.816 65.816 65.556 0.259 RESID 119 (V): CB 31.967 31.967 31.885 0.082 RESID 119 (V): H 7.376 7.376 7.506 -0.130 RESID 120 (A): N 122.605 122.605 122.198 0.407 RESID 120 (A): HA 3.672 3.672 3.854 -0.182 RESID 120 (A): CA 55.472 55.472 55.301 0.171 RESID 120 (A): CB 18.454 18.454 18.032 0.422 RESID 120 (A): H 8.805 8.805 8.459 0.346 RESID 121 (A): N 119.852 119.852 119.987 -0.135 RESID 121 (A): HA 4.088 4.088 3.982 0.106 RESID 121 (A): CA 54.946 54.946 54.956 -0.010 RESID 121 (A): CB 17.678 17.678 18.207 -0.529 RESID 121 (A): H 7.976 7.976 7.813 0.163 RESID 122 (E): N 118.977 118.977 119.012 -0.035 RESID 122 (E): HA 4.146 4.146 4.147 -0.001 RESID 122 (E): CA 59.272 59.272 58.973 0.299 RESID 122 (E): CB 29.700 29.700 29.705 -0.005 RESID 122 (E): H 7.369 7.369 7.691 -0.322 RESID 123 (M): N 116.735 116.735 117.437 -0.702 RESID 123 (M): HA 3.941 3.941 4.200 -0.259 RESID 123 (M): CA 60.416 60.416 58.185 2.231 RESID 123 (M): CB 33.973 33.973 31.861 2.112 RESID 123 (M): H 8.794 8.794 8.030 0.764 RESID 124 (T): N 112.866 112.866 110.182 2.684 RESID 124 (T): HA 4.605 4.605 4.297 0.308 RESID 124 (T): CA 64.742 64.742 64.980 -0.238 RESID 124 (T): CB 68.392 68.392 68.899 -0.507 RESID 124 (T): H 8.622 8.622 8.218 0.404 RESID 125 (E): N 125.722 125.722 120.161 5.561 RESID 125 (E): HA 4.143 4.143 4.168 -0.025 RESID 125 (E): CA 59.639 59.639 58.257 1.382 RESID 125 (E): H 8.054 8.054 7.554 0.500 RESID 126 (R): N 114.393 114.393 118.295 -3.902 RESID 126 (R): HA 4.373 4.373 4.318 0.055 RESID 126 (R): CA 56.472 56.472 56.751 -0.279 RESID 126 (R): CB 31.800 31.800 30.584 1.216 RESID 126 (R): H 7.703 7.703 7.862 -0.159 RESID 127 (G): N 107.070 107.070 105.589 1.481 RESID 127 (G): CA 46.200 46.200 45.572 0.628 RESID 127 (G): H 7.759 7.759 8.177 -0.418 RESID 128 (L): N 116.338 116.338 117.235 -0.897 RESID 128 (L): HA 4.371 4.371 4.655 -0.284 RESID 128 (L): CA 55.572 55.572 54.774 0.798 RESID 128 (L): CB 42.427 42.427 43.328 -0.901 RESID 128 (L): H 8.293 8.293 7.638 0.655 RESID 129 (A): N 116.379 116.379 119.560 -3.181 RESID 129 (A): HA 5.130 5.130 4.886 0.244 RESID 129 (A): CA 50.142 50.142 50.832 -0.690 RESID 129 (A): CB 23.308 23.308 22.332 0.976 RESID 129 (A): H 7.351 7.351 7.430 -0.079 RESID 130 (R): N 115.969 115.969 120.282 -4.313 RESID 130 (R): HA 4.922 4.922 4.868 0.054 RESID 130 (R): CA 53.189 53.189 54.579 -1.390 RESID 130 (R): CB 33.453 33.453 34.697 -1.244 RESID 130 (R): H 8.771 8.771 8.815 -0.044 RESID 131 (M): N 120.973 120.973 122.855 -1.882 RESID 131 (M): HA 4.415 4.415 4.322 0.093 RESID 131 (M): CA 55.677 55.677 57.006 -1.329 RESID 131 (M): CB 31.527 31.527 32.369 -0.842 RESID 131 (M): H 8.910 8.910 8.698 0.212 N HA C CA CB H RESID 74 (T): -0.053 0.010 ----- -0.534 -1.156 0.132 RESID 75 (V): 3.406 0.323 ----- -1.138 2.124 0.333 RESID 76 (I): 4.386 -0.195 ----- -0.343 -0.115 0.660 RESID 77 (L): -0.998 -0.246 ----- 0.017 0.100 0.015 RESID 78 (D): -4.619 -0.114 ----- -0.882 -0.621 -0.320 RESID 79 (T): 3.129 -0.327 ----- 0.802 -1.805 0.834 RESID 80 (S): 1.969 -0.315 ----- 1.707 -0.225 0.014 RESID 81 (E): -1.589 -0.089 ----- 0.032 -0.267 -0.213 RESID 82 (L): -1.876 -0.075 ----- -0.070 1.021 -0.406 RESID 83 (V): -1.048 -0.165 ----- -0.569 1.151 0.248 RESID 84 (T): -4.167 0.626 ----- -0.659 -0.723 -0.196 RESID 85 (V): -7.627 0.521 ----- -2.694 -0.589 0.362 RESID 86 (V): -11.616 -0.445 ----- 1.823 -0.647 0.118 RESID 87 (A): -2.955 -0.107 ----- 1.088 -0.560 0.044 RESID 88 (L): 0.245 0.007 ----- -1.013 0.117 0.141 RESID 89 (V): -0.230 0.111 ----- -1.220 1.108 -0.119 RESID 90 (K): -3.325 0.335 ----- -0.334 1.538 -0.175 RESID 91 (L): -1.099 -0.043 ----- -0.371 -0.157 0.474 RESID 92 (H): -1.774 0.247 ----- 0.364 -0.164 -0.018 RESID 93 (T): 1.935 0.021 ----- -0.734 -1.409 0.196 RESID 94 (D): -5.728 -0.176 ----- 1.014 0.152 -0.299 RESID 95 (A): -2.562 0.471 ----- 0.191 2.727 -0.168 RESID 96 (L): -4.124 0.839 ----- -0.112 3.761 0.063 RESID 97 (H): -4.850 -0.071 ----- 1.369 0.084 0.352 RESID 98 (A): -3.734 -0.548 ----- 2.721 -0.105 -0.439 RESID 99 (T): -1.862 0.402 ----- -0.841 1.369 2.065 RESID 100 (R): 3.259 0.059 ----- 0.425 1.018 1.225 RESID 101 (D): 3.199 -0.125 ----- -1.139 -2.255 0.460 RESID 102 (E): 0.806 0.253 ----- -1.627 0.464 -0.406 RESID 103 (P): ----- 0.636 ----- 0.117 0.683 ----- RESID 104 (V): -1.216 0.289 ----- -0.329 1.652 0.511 RESID 105 (A): -2.253 0.574 ----- -0.541 0.006 0.348 RESID 106 (F): 5.520 0.753 ----- 1.447 0.542 0.668 RESID 107 (V): 1.418 -0.116 ----- 0.432 1.240 -0.172 RESID 108 (L): 0.966 -0.462 ----- -0.080 -2.247 -0.643 RESID 109 (P): ----- -0.821 ----- 0.142 0.728 ----- RESID 110 (G): 0.144 ----- ----- -0.454 ----- 0.669 RESID 111 (T): -0.537 -0.213 ----- 0.922 -0.532 0.096 RESID 112 (A): 1.781 1.176 ----- -0.846 0.367 0.332 RESID 113 (F): -5.634 -0.275 ----- 1.337 -3.055 0.642 RESID 114 (R): -6.925 0.563 ----- -0.830 3.964 0.548 RESID 115 (V): -5.260 0.150 ----- 0.378 2.718 -0.375 RESID 116 (S): 0.645 -0.027 ----- 0.373 0.984 0.267 RESID 117 (A): -3.274 0.034 ----- 0.258 -0.546 0.297 RESID 118 (G): 1.966 ----- ----- 1.115 ----- 0.577 RESID 119 (V): 1.786 0.145 ----- 0.259 0.082 -0.130 RESID 120 (A): 0.407 -0.182 ----- 0.171 0.422 0.346 RESID 121 (A): -0.135 0.106 ----- -0.010 -0.529 0.163 RESID 122 (E): -0.035 -0.001 ----- 0.299 -0.005 -0.322 RESID 123 (M): -0.702 -0.259 ----- 2.231 2.112 0.764 RESID 124 (T): 2.684 0.308 ----- -0.238 -0.507 0.404 RESID 125 (E): 5.561 -0.025 ----- 1.382 ----- 0.500 RESID 126 (R): -3.902 0.055 ----- -0.279 1.216 -0.159 RESID 127 (G): 1.481 ----- ----- 0.628 ----- -0.418 RESID 128 (L): -0.897 -0.284 ----- 0.798 -0.901 0.655 RESID 129 (A): -3.181 0.244 ----- -0.690 0.976 -0.079 RESID 130 (R): -4.313 0.054 ----- -1.390 -1.244 -0.044 RESID 131 (M): -1.882 0.093 ----- -1.329 -0.842 0.212 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 57 Average Difference: 1.025 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 62 Average Difference: -0.077 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 59 Average Difference: -0.030 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 55 Average Difference: -0.232 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 57 Average Difference: -0.186 +/- 0.461 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 119.791 -0.062 RESID 73 (D): HA 4.620 4.620 4.615 0.005 RESID 73 (D): CA 54.246 54.246 55.023 -0.777 RESID 73 (D): CB 41.077 41.077 40.291 0.786 RESID 73 (D): H 8.508 8.508 8.227 0.281 RESID 74 (T): N 114.613 114.613 114.937 -0.324 RESID 74 (T): HA 4.328 4.328 4.339 -0.011 RESID 74 (T): CA 62.046 62.046 62.266 -0.220 RESID 74 (T): CB 69.779 69.779 69.906 -0.127 RESID 74 (T): H 8.047 8.047 7.929 0.118 RESID 75 (V): N 123.803 123.803 120.409 3.394 RESID 75 (V): HA 4.123 4.123 3.896 0.227 RESID 75 (V): CA 62.272 62.272 62.117 0.155 RESID 75 (V): CB 32.873 32.873 30.183 2.690 RESID 75 (V): H 8.225 8.225 7.959 0.266 RESID 76 (I): N 126.050 126.050 122.305 3.745 RESID 76 (I): HA 4.172 4.172 4.392 -0.220 RESID 76 (I): CA 60.469 60.469 59.619 0.850 RESID 76 (I): CB 38.570 38.570 37.750 0.820 RESID 76 (I): H 8.349 8.349 7.732 0.617 RESID 77 (L): N 127.505 127.505 130.624 -3.119 RESID 77 (L): HA 4.374 4.374 4.658 -0.284 RESID 77 (L): CA 55.042 55.042 54.725 0.317 RESID 77 (L): CB 42.700 42.700 42.143 0.557 RESID 77 (L): H 8.408 8.408 8.527 -0.119 RESID 78 (D): N 122.422 122.422 127.271 -4.849 RESID 78 (D): HA 4.809 4.809 4.915 -0.106 RESID 78 (D): CA 53.746 53.746 54.136 -0.390 RESID 78 (D): CB 41.327 41.327 40.883 0.444 RESID 78 (D): H 8.468 8.468 8.687 -0.219 RESID 79 (T): N 115.682 115.682 113.933 1.749 RESID 79 (T): HA 4.237 4.237 4.767 -0.530 RESID 79 (T): CA 62.272 62.272 60.863 1.409 RESID 79 (T): CB 68.766 68.766 70.484 -1.718 RESID 79 (T): H 8.447 8.447 8.074 0.373 RESID 80 (S): N 118.485 118.485 116.358 2.127 RESID 80 (S): HA 4.349 4.349 4.665 -0.316 RESID 80 (S): CA 60.346 60.346 58.633 1.713 RESID 80 (S): CB 63.372 63.372 63.653 -0.281 RESID 80 (S): H 8.521 8.521 8.457 0.064 RESID 81 (E): N 121.082 121.082 122.984 -1.902 RESID 81 (E): HA 4.399 4.399 4.529 -0.130 RESID 81 (E): CA 55.946 55.946 55.815 0.131 RESID 81 (E): CB 30.073 30.073 29.905 0.168 RESID 81 (E): H 8.192 8.192 8.557 -0.365 RESID 82 (L): N 120.855 120.855 122.301 -1.446 RESID 82 (L): HA 4.486 4.486 4.464 0.022 RESID 82 (L): CA 54.319 54.319 54.956 -0.637 RESID 82 (L): CB 43.302 43.302 42.394 0.908 RESID 82 (L): H 7.804 7.804 8.297 -0.493 RESID 83 (V): N 119.700 119.700 119.226 0.474 RESID 83 (V): HA 4.429 4.429 4.601 -0.172 RESID 83 (V): CA 60.069 60.069 60.077 -0.008 RESID 83 (V): CB 34.830 34.830 34.570 0.260 RESID 83 (V): H 9.270 9.270 8.962 0.308 RESID 84 (T): N 118.866 118.866 123.801 -4.935 RESID 84 (T): HA 4.838 4.838 4.222 0.616 RESID 84 (T): CA 62.246 62.246 63.608 -1.362 RESID 84 (T): CB 68.463 68.463 68.997 -0.534 RESID 84 (T): H 8.380 8.380 8.562 -0.182 RESID 85 (V): N 120.684 120.684 127.546 -6.862 RESID 85 (V): HA 4.786 4.786 4.393 0.393 RESID 85 (V): CA 57.719 57.719 60.176 -2.457 RESID 85 (V): CB 35.000 35.000 34.937 0.063 RESID 85 (V): H 8.678 8.678 8.501 0.177 RESID 86 (V): N 116.897 116.897 128.036 -11.139 RESID 86 (V): HA 4.583 4.583 5.029 -0.446 RESID 86 (V): CA 60.546 60.546 58.812 1.734 RESID 86 (V): CB 34.700 34.700 35.623 -0.923 RESID 86 (V): H 8.926 8.926 8.951 -0.025 RESID 87 (A): N 127.774 127.774 130.293 -2.519 RESID 87 (A): HA 4.357 4.357 4.491 -0.134 RESID 87 (A): CA 53.527 53.527 52.385 1.142 RESID 87 (A): CB 19.248 19.248 19.814 -0.566 RESID 87 (A): H 8.508 8.508 8.492 0.016 RESID 88 (L): N 122.162 122.162 121.665 0.497 RESID 88 (L): HA 4.565 4.565 4.581 -0.016 RESID 88 (L): CA 55.019 55.019 56.005 -0.986 RESID 88 (L): CB 42.700 42.700 42.577 0.123 RESID 88 (L): H 9.104 9.104 8.910 0.194 RESID 89 (V): N 112.263 112.263 113.245 -0.982 RESID 89 (V): HA 4.532 4.532 4.522 0.010 RESID 89 (V): CA 58.446 58.446 59.518 -1.072 RESID 89 (V): CB 36.300 36.300 35.161 1.139 RESID 89 (V): H 7.444 7.444 7.520 -0.076 RESID 90 (K): N 118.799 118.799 122.636 -3.837 RESID 90 (K): HA 4.582 4.582 4.199 0.383 RESID 90 (K): CA 56.946 56.946 57.312 -0.366 RESID 90 (K): CB 32.573 32.573 31.056 1.517 RESID 90 (K): H 8.198 8.198 8.422 -0.224 RESID 91 (L): N 124.814 124.814 125.748 -0.934 RESID 91 (L): HA 4.750 4.750 4.817 -0.067 RESID 91 (L): CA 54.132 54.132 54.397 -0.265 RESID 91 (L): CB 46.400 46.400 46.383 0.017 RESID 91 (L): H 8.351 8.351 7.845 0.506 RESID 92 (H): N 121.971 121.971 123.291 -1.320 RESID 92 (H): HA 5.112 5.112 4.847 0.265 RESID 92 (H): CA 55.553 55.553 55.572 -0.019 RESID 92 (H): CB 30.227 30.227 30.124 0.103 RESID 92 (H): H 8.555 8.555 8.637 -0.082 RESID 93 (T): N 119.332 119.332 117.581 1.751 RESID 93 (T): HA 4.492 4.492 4.464 0.028 RESID 93 (T): CA 59.546 59.546 60.412 -0.866 RESID 93 (T): CB 69.472 69.472 70.337 -0.865 RESID 93 (T): H 8.182 8.182 7.909 0.273 RESID 94 (D): N 121.861 121.861 127.148 -5.287 RESID 94 (D): HA 4.979 4.979 5.218 -0.239 RESID 94 (D): CA 53.673 53.673 52.900 0.773 RESID 94 (D): CB 41.027 41.027 40.883 0.144 RESID 94 (D): H 8.133 8.133 8.482 -0.349 RESID 95 (A): N 125.785 125.785 127.979 -2.194 RESID 95 (A): HA 5.153 5.153 4.683 0.470 RESID 95 (A): CA 50.916 50.916 50.723 0.193 RESID 95 (A): CB 24.090 24.090 21.411 2.679 RESID 95 (A): H 7.992 7.992 8.169 -0.177 RESID 96 (L): N 120.726 120.726 126.365 -5.639 RESID 96 (L): HA 5.311 5.311 4.383 0.928 RESID 96 (L): CA 53.416 53.416 54.029 -0.613 RESID 96 (L): CB 46.000 46.000 41.973 4.027 RESID 96 (L): H 8.661 8.661 8.559 0.102 RESID 97 (H): N 121.175 121.175 124.783 -3.608 RESID 97 (H): HA 4.269 4.269 4.351 -0.082 RESID 97 (H): CA 58.316 58.316 56.859 1.457 RESID 97 (H): CB 30.973 30.973 30.916 0.057 RESID 97 (H): H 8.725 8.725 8.017 0.708 RESID 98 (A): N 126.618 126.618 130.009 -3.391 RESID 98 (A): HA 3.759 3.759 4.337 -0.578 RESID 98 (A): CA 56.672 56.672 53.879 2.793 RESID 98 (A): CB 19.377 19.377 19.309 0.068 RESID 98 (A): H 8.260 8.260 8.687 -0.427 RESID 99 (T): N 107.369 107.369 111.783 -4.414 RESID 99 (T): HA 4.584 4.584 4.135 0.449 RESID 99 (T): CA 61.872 61.872 62.998 -1.126 RESID 99 (T): CB 70.442 70.442 69.197 1.245 RESID 99 (T): H 10.304 10.304 8.167 2.137 RESID 100 (R): N 124.395 124.395 120.084 4.311 RESID 100 (R): HA 4.567 4.567 4.457 0.110 RESID 100 (R): CA 55.246 55.246 54.519 0.727 RESID 100 (R): CB 32.673 32.673 31.376 1.297 RESID 100 (R): H 9.037 9.037 7.850 1.187 RESID 101 (D): N 124.596 124.596 121.425 3.171 RESID 101 (D): HA 4.733 4.733 4.820 -0.087 RESID 101 (D): CA 52.916 52.916 54.073 -1.157 RESID 101 (D): CB 38.097 38.097 40.587 -2.490 RESID 101 (D): H 8.898 8.898 8.450 0.448 RESID 102 (E): N 121.916 121.916 121.263 0.653 RESID 102 (E): HA 4.918 4.918 4.683 0.235 RESID 102 (E): CA 52.546 52.546 54.550 -2.004 RESID 102 (E): CB 33.062 33.062 32.920 0.142 RESID 102 (E): H 7.876 7.876 8.325 -0.449 RESID 103 (P): HA 5.099 5.099 4.446 0.653 RESID 103 (P): CA 62.689 62.689 62.369 0.320 RESID 103 (P): CB 33.140 33.140 32.600 0.540 RESID 104 (V): N 118.661 118.661 120.170 -1.509 RESID 104 (V): HA 4.403 4.403 4.158 0.245 RESID 104 (V): CA 61.216 61.216 60.633 0.583 RESID 104 (V): CB 35.543 35.543 33.006 2.537 RESID 104 (V): H 8.362 8.362 7.903 0.459 RESID 105 (A): N 126.902 126.902 128.877 -1.975 RESID 105 (A): HA 5.170 5.170 4.577 0.593 RESID 105 (A): CA 51.622 51.622 52.183 -0.561 RESID 105 (A): CB 21.017 21.017 21.257 -0.240 RESID 105 (A): H 8.726 8.726 8.387 0.339 RESID 106 (F): N 119.156 119.156 113.367 5.789 RESID 106 (F): HA 5.236 5.236 4.425 0.811 RESID 106 (F): CA 56.646 56.646 55.230 1.416 RESID 106 (F): CB 41.300 41.300 39.996 1.304 RESID 106 (F): H 7.597 7.597 6.932 0.665 RESID 107 (V): N 120.344 120.344 118.209 2.135 RESID 107 (V): HA 4.219 4.219 4.302 -0.083 RESID 107 (V): CA 59.546 59.546 59.707 -0.161 RESID 107 (V): CB 35.200 35.200 34.143 1.057 RESID 107 (V): H 8.267 8.267 8.436 -0.169 RESID 108 (L): N 121.820 121.820 120.799 1.021 RESID 108 (L): HA 4.429 4.429 4.870 -0.441 RESID 108 (L): CA 51.866 51.866 51.551 0.315 RESID 108 (L): CB 41.100 41.100 42.810 -1.710 RESID 108 (L): H 7.737 7.737 8.438 -0.701 RESID 109 (P): HA 3.711 3.711 4.511 -0.800 RESID 109 (P): CA 63.672 63.672 63.540 0.132 RESID 109 (P): CB 31.073 31.073 30.333 0.740 RESID 110 (G): N 112.032 112.032 111.961 0.071 RESID 110 (G): CA 44.843 44.843 45.290 -0.447 RESID 110 (G): H 9.026 9.026 8.381 0.645 RESID 111 (T): N 119.141 119.141 120.156 -1.015 RESID 111 (T): HA 4.330 4.330 4.568 -0.238 RESID 111 (T): CA 63.346 63.346 61.918 1.428 RESID 111 (T): CB 69.512 69.512 69.848 -0.336 RESID 111 (T): H 8.039 8.039 7.903 0.136 RESID 112 (A): N 131.125 131.125 129.068 2.057 RESID 112 (A): HA 5.707 5.707 4.534 1.173 RESID 112 (A): CA 50.312 50.312 51.229 -0.917 RESID 112 (A): CB 19.922 19.922 19.566 0.356 RESID 112 (A): H 8.900 8.900 8.525 0.375 RESID 113 (F): N 116.476 116.476 121.468 -4.992 RESID 113 (F): HA 4.658 4.658 4.891 -0.233 RESID 113 (F): CA 56.672 56.672 55.395 1.277 RESID 113 (F): CB 38.393 38.393 41.677 -3.284 RESID 113 (F): H 9.220 9.220 8.621 0.599 RESID 114 (R): N 117.116 117.116 123.511 -6.395 RESID 114 (R): HA 5.640 5.640 5.170 0.470 RESID 114 (R): CA 55.070 55.070 55.470 -0.400 RESID 114 (R): CB 34.900 34.900 31.047 3.853 RESID 114 (R): H 9.145 9.145 8.541 0.604 RESID 115 (V): N 113.755 113.755 116.918 -3.163 RESID 115 (V): HA 4.853 4.853 4.682 0.171 RESID 115 (V): CA 58.772 58.772 59.189 -0.417 RESID 115 (V): CB 37.500 37.500 35.714 1.786 RESID 115 (V): H 8.441 8.441 8.825 -0.384 RESID 116 (S): N 115.947 115.947 115.062 0.885 RESID 116 (S): HA 4.530 4.530 4.553 -0.023 RESID 116 (S): CA 58.168 58.168 58.289 -0.122 RESID 116 (S): CB 64.399 64.399 63.744 0.655 RESID 116 (S): H 8.723 8.723 8.512 0.211 RESID 117 (A): N 123.625 123.625 126.557 -2.932 RESID 117 (A): HA 3.980 3.980 3.953 0.027 RESID 117 (A): CA 55.772 55.772 55.223 0.549 RESID 117 (A): CB 18.110 18.110 18.596 -0.486 RESID 117 (A): H 9.143 9.143 8.929 0.214 RESID 118 (G): N 106.332 106.332 104.489 1.843 RESID 118 (G): CA 46.900 46.900 45.819 1.081 RESID 118 (G): H 8.937 8.937 8.319 0.618 RESID 119 (V): N 124.965 124.965 122.956 2.009 RESID 119 (V): HA 3.843 3.843 3.726 0.117 RESID 119 (V): CA 65.816 65.816 65.166 0.650 RESID 119 (V): CB 31.967 31.967 31.854 0.113 RESID 119 (V): H 7.376 7.376 7.572 -0.196 RESID 120 (A): N 122.605 122.605 121.597 1.008 RESID 120 (A): HA 3.672 3.672 3.911 -0.239 RESID 120 (A): CA 55.472 55.472 55.322 0.150 RESID 120 (A): CB 18.454 18.454 17.919 0.535 RESID 120 (A): H 8.805 8.805 8.486 0.319 RESID 121 (A): N 119.852 119.852 120.333 -0.481 RESID 121 (A): HA 4.088 4.088 4.001 0.087 RESID 121 (A): CA 54.946 54.946 54.977 -0.031 RESID 121 (A): CB 17.678 17.678 18.231 -0.553 RESID 121 (A): H 7.976 7.976 7.840 0.136 RESID 122 (E): N 118.977 118.977 118.142 0.835 RESID 122 (E): HA 4.146 4.146 4.103 0.043 RESID 122 (E): CA 59.272 59.272 59.134 0.138 RESID 122 (E): CB 29.700 29.700 29.741 -0.041 RESID 122 (E): H 7.369 7.369 7.699 -0.330 RESID 123 (M): N 116.735 116.735 117.708 -0.973 RESID 123 (M): HA 3.941 3.941 4.221 -0.280 RESID 123 (M): CA 60.416 60.416 58.253 2.163 RESID 123 (M): CB 33.973 33.973 31.749 2.224 RESID 123 (M): H 8.794 8.794 8.170 0.624 RESID 124 (T): N 112.866 112.866 110.049 2.817 RESID 124 (T): HA 4.605 4.605 4.477 0.128 RESID 124 (T): CA 64.742 64.742 65.178 -0.436 RESID 124 (T): CB 68.392 68.392 68.751 -0.359 RESID 124 (T): H 8.622 8.622 8.291 0.331 RESID 125 (E): N 125.722 125.722 121.113 4.609 RESID 125 (E): HA 4.143 4.143 4.150 -0.007 RESID 125 (E): CA 59.639 59.639 58.210 1.429 RESID 125 (E): H 8.054 8.054 7.614 0.440 RESID 126 (R): N 114.393 114.393 117.504 -3.111 RESID 126 (R): HA 4.373 4.373 4.300 0.073 RESID 126 (R): CA 56.472 56.472 56.870 -0.398 RESID 126 (R): CB 31.800 31.800 30.828 0.972 RESID 126 (R): H 7.703 7.703 8.080 -0.377 RESID 127 (G): N 107.070 107.070 105.896 1.174 RESID 127 (G): CA 46.200 46.200 45.670 0.530 RESID 127 (G): H 7.759 7.759 8.144 -0.385 RESID 128 (L): N 116.338 116.338 118.640 -2.302 RESID 128 (L): HA 4.371 4.371 4.565 -0.194 RESID 128 (L): CA 55.572 55.572 55.214 0.358 RESID 128 (L): CB 42.427 42.427 42.867 -0.440 RESID 128 (L): H 8.293 8.293 7.572 0.721 RESID 129 (A): N 116.379 116.379 119.129 -2.750 RESID 129 (A): HA 5.130 5.130 4.983 0.147 RESID 129 (A): CA 50.142 50.142 50.934 -0.792 RESID 129 (A): CB 23.308 23.308 22.372 0.936 RESID 129 (A): H 7.351 7.351 7.444 -0.093 RESID 130 (R): N 115.969 115.969 120.591 -4.622 RESID 130 (R): HA 4.922 4.922 4.857 0.065 RESID 130 (R): CA 53.189 53.189 54.486 -1.297 RESID 130 (R): CB 33.453 33.453 34.582 -1.129 RESID 130 (R): H 8.771 8.771 8.959 -0.188 RESID 131 (M): N 120.973 120.973 123.184 -2.211 RESID 131 (M): HA 4.415 4.415 4.422 -0.007 RESID 131 (M): CA 55.677 55.677 56.464 -0.787 RESID 131 (M): CB 31.527 31.527 32.265 -0.738 RESID 131 (M): H 8.910 8.910 8.679 0.231 N HA C CA CB H RESID 74 (T): -0.324 -0.011 ----- -0.220 -0.127 0.118 RESID 75 (V): 3.394 0.227 ----- 0.155 2.690 0.266 RESID 76 (I): 3.745 -0.220 ----- 0.850 0.820 0.617 RESID 77 (L): -3.119 -0.284 ----- 0.317 0.557 -0.119 RESID 78 (D): -4.849 -0.106 ----- -0.390 0.444 -0.219 RESID 79 (T): 1.749 -0.530 ----- 1.409 -1.718 0.373 RESID 80 (S): 2.127 -0.316 ----- 1.713 -0.281 0.064 RESID 81 (E): -1.902 -0.130 ----- 0.131 0.168 -0.365 RESID 82 (L): -1.446 0.022 ----- -0.637 0.908 -0.493 RESID 83 (V): 0.474 -0.172 ----- -0.008 0.260 0.308 RESID 84 (T): -4.935 0.616 ----- -1.362 -0.534 -0.182 RESID 85 (V): -6.862 0.393 ----- -2.457 0.063 0.177 RESID 86 (V): -11.139 -0.446 ----- 1.734 -0.923 -0.025 RESID 87 (A): -2.519 -0.134 ----- 1.142 -0.566 0.016 RESID 88 (L): 0.497 -0.016 ----- -0.986 0.123 0.194 RESID 89 (V): -0.982 0.010 ----- -1.072 1.139 -0.076 RESID 90 (K): -3.837 0.383 ----- -0.366 1.517 -0.224 RESID 91 (L): -0.934 -0.067 ----- -0.265 0.017 0.506 RESID 92 (H): -1.320 0.265 ----- -0.019 0.103 -0.082 RESID 93 (T): 1.751 0.028 ----- -0.866 -0.865 0.273 RESID 94 (D): -5.287 -0.239 ----- 0.773 0.144 -0.349 RESID 95 (A): -2.194 0.470 ----- 0.193 2.679 -0.177 RESID 96 (L): -5.639 0.928 ----- -0.613 4.027 0.102 RESID 97 (H): -3.608 -0.082 ----- 1.457 0.057 0.708 RESID 98 (A): -3.391 -0.578 ----- 2.793 0.068 -0.427 RESID 99 (T): -4.414 0.449 ----- -1.126 1.245 2.137 RESID 100 (R): 4.311 0.110 ----- 0.727 1.297 1.187 RESID 101 (D): 3.171 -0.087 ----- -1.157 -2.490 0.448 RESID 102 (E): 0.653 0.235 ----- -2.004 0.142 -0.449 RESID 103 (P): ----- 0.653 ----- 0.320 0.540 ----- RESID 104 (V): -1.509 0.245 ----- 0.583 2.537 0.459 RESID 105 (A): -1.975 0.593 ----- -0.561 -0.240 0.339 RESID 106 (F): 5.789 0.811 ----- 1.416 1.304 0.665 RESID 107 (V): 2.135 -0.083 ----- -0.161 1.057 -0.169 RESID 108 (L): 1.021 -0.441 ----- 0.315 -1.710 -0.701 RESID 109 (P): ----- -0.800 ----- 0.132 0.740 ----- RESID 110 (G): 0.071 ----- ----- -0.447 ----- 0.645 RESID 111 (T): -1.015 -0.238 ----- 1.428 -0.336 0.136 RESID 112 (A): 2.057 1.173 ----- -0.917 0.356 0.375 RESID 113 (F): -4.992 -0.233 ----- 1.277 -3.284 0.599 RESID 114 (R): -6.395 0.470 ----- -0.400 3.853 0.604 RESID 115 (V): -3.163 0.171 ----- -0.417 1.786 -0.384 RESID 116 (S): 0.885 -0.023 ----- -0.122 0.655 0.211 RESID 117 (A): -2.932 0.027 ----- 0.549 -0.486 0.214 RESID 118 (G): 1.843 ----- ----- 1.081 ----- 0.618 RESID 119 (V): 2.009 0.117 ----- 0.650 0.113 -0.196 RESID 120 (A): 1.008 -0.239 ----- 0.150 0.535 0.319 RESID 121 (A): -0.481 0.087 ----- -0.031 -0.553 0.136 RESID 122 (E): 0.835 0.043 ----- 0.138 -0.041 -0.330 RESID 123 (M): -0.973 -0.280 ----- 2.163 2.224 0.624 RESID 124 (T): 2.817 0.128 ----- -0.436 -0.359 0.331 RESID 125 (E): 4.609 -0.007 ----- 1.429 ----- 0.440 RESID 126 (R): -3.111 0.073 ----- -0.398 0.972 -0.377 RESID 127 (G): 1.174 ----- ----- 0.530 ----- -0.385 RESID 128 (L): -2.302 -0.194 ----- 0.358 -0.440 0.721 RESID 129 (A): -2.750 0.147 ----- -0.792 0.936 -0.093 RESID 130 (R): -4.622 0.065 ----- -1.297 -1.129 -0.188 RESID 131 (M): -2.211 -0.007 ----- -0.787 -0.738 0.231 DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 57 Average Difference: 1.036 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 62 Average Difference: -0.067 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 59 Average Difference: -0.082 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 55 Average Difference: -0.364 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 57 Average Difference: -0.165 +/- 0.472 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.365 2.364 RESID 73 (D): HA 4.620 4.620 4.705 -0.085 RESID 73 (D): CA 54.246 54.246 54.921 -0.675 RESID 73 (D): CB 41.077 41.077 41.744 -0.667 RESID 73 (D): H 8.508 8.508 8.607 -0.099 RESID 74 (T): N 114.613 114.613 115.362 -0.749 RESID 74 (T): HA 4.328 4.328 4.478 -0.150 RESID 74 (T): CA 62.046 62.046 62.120 -0.074 RESID 74 (T): CB 69.779 69.779 71.411 -1.632 RESID 74 (T): H 8.047 8.047 7.863 0.184 RESID 75 (V): N 123.803 123.803 121.899 1.904 RESID 75 (V): HA 4.123 4.123 3.817 0.306 RESID 75 (V): CA 62.272 62.272 63.390 -1.118 RESID 75 (V): CB 32.873 32.873 31.078 1.795 RESID 75 (V): H 8.225 8.225 8.011 0.214 RESID 76 (I): N 126.050 126.050 121.793 4.257 RESID 76 (I): HA 4.172 4.172 4.383 -0.211 RESID 76 (I): CA 60.469 60.469 60.817 -0.348 RESID 76 (I): CB 38.570 38.570 39.359 -0.789 RESID 76 (I): H 8.349 8.349 7.708 0.641 RESID 77 (L): N 127.505 127.505 129.020 -1.515 RESID 77 (L): HA 4.374 4.374 4.580 -0.206 RESID 77 (L): CA 55.042 55.042 54.672 0.370 RESID 77 (L): CB 42.700 42.700 42.301 0.399 RESID 77 (L): H 8.408 8.408 8.464 -0.056 RESID 78 (D): N 122.422 122.422 127.245 -4.823 RESID 78 (D): HA 4.809 4.809 4.886 -0.077 RESID 78 (D): CA 53.746 53.746 54.152 -0.406 RESID 78 (D): CB 41.327 41.327 41.202 0.125 RESID 78 (D): H 8.468 8.468 8.755 -0.287 RESID 79 (T): N 115.682 115.682 112.982 2.700 RESID 79 (T): HA 4.237 4.237 4.696 -0.459 RESID 79 (T): CA 62.272 62.272 60.755 1.518 RESID 79 (T): CB 68.766 68.766 70.564 -1.798 RESID 79 (T): H 8.447 8.447 7.969 0.478 RESID 80 (S): N 118.485 118.485 116.208 2.277 RESID 80 (S): HA 4.349 4.349 4.612 -0.263 RESID 80 (S): CA 60.346 60.346 58.710 1.636 RESID 80 (S): CB 63.372 63.372 63.731 -0.359 RESID 80 (S): H 8.521 8.521 8.405 0.117 RESID 81 (E): N 121.082 121.082 122.311 -1.229 RESID 81 (E): HA 4.399 4.399 4.468 -0.069 RESID 81 (E): CA 55.946 55.946 56.449 -0.503 RESID 81 (E): CB 30.073 30.073 30.572 -0.499 RESID 81 (E): H 8.192 8.192 8.443 -0.251 RESID 82 (L): N 120.855 120.855 123.242 -2.387 RESID 82 (L): HA 4.486 4.486 4.405 0.081 RESID 82 (L): CA 54.319 54.319 55.567 -1.248 RESID 82 (L): CB 43.302 43.302 42.328 0.973 RESID 82 (L): H 7.804 7.804 8.096 -0.292 RESID 83 (V): N 119.700 119.700 117.562 2.138 RESID 83 (V): HA 4.429 4.429 4.576 -0.147 RESID 83 (V): CA 60.069 60.069 59.765 0.304 RESID 83 (V): CB 34.830 34.830 34.597 0.233 RESID 83 (V): H 9.270 9.270 8.994 0.276 RESID 84 (T): N 118.866 118.866 123.854 -4.988 RESID 84 (T): HA 4.838 4.838 4.252 0.586 RESID 84 (T): CA 62.246 62.246 63.651 -1.405 RESID 84 (T): CB 68.463 68.463 68.846 -0.383 RESID 84 (T): H 8.380 8.380 8.646 -0.266 RESID 85 (V): N 120.684 120.684 128.243 -7.559 RESID 85 (V): HA 4.786 4.786 4.245 0.541 RESID 85 (V): CA 57.719 57.719 60.159 -2.440 RESID 85 (V): CB 35.000 35.000 35.699 -0.699 RESID 85 (V): H 8.678 8.678 8.366 0.312 RESID 86 (V): N 116.897 116.897 128.452 -11.555 RESID 86 (V): HA 4.583 4.583 5.077 -0.494 RESID 86 (V): CA 60.546 60.546 58.831 1.715 RESID 86 (V): CB 34.700 34.700 35.306 -0.606 RESID 86 (V): H 8.926 8.926 8.757 0.169 RESID 87 (A): N 127.774 127.774 130.812 -3.038 RESID 87 (A): HA 4.357 4.357 4.462 -0.105 RESID 87 (A): CA 53.527 53.527 52.414 1.113 RESID 87 (A): CB 19.248 19.248 19.783 -0.535 RESID 87 (A): H 8.508 8.508 8.489 0.019 RESID 88 (L): N 122.162 122.162 121.969 0.193 RESID 88 (L): HA 4.565 4.565 4.655 -0.090 RESID 88 (L): CA 55.019 55.019 55.927 -0.908 RESID 88 (L): CB 42.700 42.700 42.534 0.166 RESID 88 (L): H 9.104 9.104 8.983 0.121 RESID 89 (V): N 112.263 112.263 113.707 -1.444 RESID 89 (V): HA 4.532 4.532 4.480 0.052 RESID 89 (V): CA 58.446 58.446 59.514 -1.068 RESID 89 (V): CB 36.300 36.300 35.306 0.994 RESID 89 (V): H 7.444 7.444 7.573 -0.129 RESID 90 (K): N 118.799 118.799 122.401 -3.602 RESID 90 (K): HA 4.582 4.582 4.210 0.372 RESID 90 (K): CA 56.946 56.946 57.185 -0.239 RESID 90 (K): CB 32.573 32.573 31.081 1.492 RESID 90 (K): H 8.198 8.198 8.361 -0.163 RESID 91 (L): N 124.814 124.814 126.106 -1.292 RESID 91 (L): HA 4.750 4.750 4.785 -0.035 RESID 91 (L): CA 54.132 54.132 54.597 -0.465 RESID 91 (L): CB 46.400 46.400 46.528 -0.128 RESID 91 (L): H 8.351 8.351 7.894 0.457 RESID 92 (H): N 121.971 121.971 123.989 -2.018 RESID 92 (H): HA 5.112 5.112 4.859 0.253 RESID 92 (H): CA 55.553 55.553 55.261 0.292 RESID 92 (H): CB 30.227 30.227 30.372 -0.145 RESID 92 (H): H 8.555 8.555 8.586 -0.031 RESID 93 (T): N 119.332 119.332 117.626 1.706 RESID 93 (T): HA 4.492 4.492 4.494 -0.002 RESID 93 (T): CA 59.546 59.546 59.758 -0.212 RESID 93 (T): CB 69.472 69.472 70.736 -1.264 RESID 93 (T): H 8.182 8.182 7.997 0.185 RESID 94 (D): N 121.861 121.861 125.245 -3.384 RESID 94 (D): HA 4.979 4.979 5.172 -0.193 RESID 94 (D): CA 53.673 53.673 52.385 1.288 RESID 94 (D): CB 41.027 41.027 40.045 0.982 RESID 94 (D): H 8.133 8.133 8.436 -0.303 RESID 95 (A): N 125.785 125.785 125.146 0.639 RESID 95 (A): HA 5.153 5.153 4.546 0.607 RESID 95 (A): CA 50.916 50.916 50.487 0.429 RESID 95 (A): CB 24.090 24.090 22.819 1.271 RESID 95 (A): H 7.992 7.992 8.707 -0.715 RESID 96 (L): N 120.726 120.726 119.606 1.120 RESID 96 (L): HA 5.311 5.311 4.557 0.754 RESID 96 (L): CA 53.416 53.416 54.634 -1.218 RESID 96 (L): CB 46.000 46.000 45.535 0.465 RESID 96 (L): H 8.661 8.661 8.483 0.178 RESID 97 (H): N 121.175 121.175 124.239 -3.064 RESID 97 (H): HA 4.269 4.269 4.434 -0.165 RESID 97 (H): CA 58.316 58.316 56.534 1.782 RESID 97 (H): CB 30.973 30.973 30.675 0.298 RESID 97 (H): H 8.725 8.725 8.246 0.479 RESID 98 (A): N 126.618 126.618 130.569 -3.951 RESID 98 (A): HA 3.759 3.759 4.239 -0.480 RESID 98 (A): CA 56.672 56.672 54.349 2.323 RESID 98 (A): CB 19.377 19.377 19.218 0.159 RESID 98 (A): H 8.260 8.260 8.793 -0.533 RESID 99 (T): N 107.369 107.369 112.464 -5.095 RESID 99 (T): HA 4.584 4.584 4.160 0.424 RESID 99 (T): CA 61.872 61.872 64.061 -2.189 RESID 99 (T): CB 70.442 70.442 69.108 1.334 RESID 99 (T): H 10.304 10.304 8.276 2.028 RESID 100 (R): N 124.395 124.395 120.352 4.043 RESID 100 (R): HA 4.567 4.567 4.486 0.081 RESID 100 (R): CA 55.246 55.246 55.014 0.232 RESID 100 (R): CB 32.673 32.673 31.424 1.249 RESID 100 (R): H 9.037 9.037 7.660 1.377 RESID 101 (D): N 124.596 124.596 120.953 3.643 RESID 101 (D): HA 4.733 4.733 4.868 -0.135 RESID 101 (D): CA 52.916 52.916 54.107 -1.191 RESID 101 (D): CB 38.097 38.097 40.755 -2.658 RESID 101 (D): H 8.898 8.898 8.471 0.427 RESID 102 (E): N 121.916 121.916 120.971 0.945 RESID 102 (E): HA 4.918 4.918 4.641 0.277 RESID 102 (E): CA 52.546 52.546 54.184 -1.639 RESID 102 (E): CB 33.062 33.062 32.418 0.644 RESID 102 (E): H 7.876 7.876 8.241 -0.365 RESID 103 (P): HA 5.099 5.099 4.436 0.663 RESID 103 (P): CA 62.689 62.689 62.533 0.156 RESID 103 (P): CB 33.140 33.140 32.493 0.647 RESID 104 (V): N 118.661 118.661 119.757 -1.096 RESID 104 (V): HA 4.403 4.403 4.130 0.273 RESID 104 (V): CA 61.216 61.216 61.315 -0.099 RESID 104 (V): CB 35.543 35.543 33.441 2.102 RESID 104 (V): H 8.362 8.362 8.361 0.001 RESID 105 (A): N 126.902 126.902 129.147 -2.245 RESID 105 (A): HA 5.170 5.170 4.589 0.581 RESID 105 (A): CA 51.622 51.622 52.122 -0.500 RESID 105 (A): CB 21.017 21.017 21.197 -0.180 RESID 105 (A): H 8.726 8.726 8.440 0.286 RESID 106 (F): N 119.156 119.156 113.446 5.710 RESID 106 (F): HA 5.236 5.236 4.490 0.746 RESID 106 (F): CA 56.646 56.646 55.329 1.317 RESID 106 (F): CB 41.300 41.300 40.176 1.124 RESID 106 (F): H 7.597 7.597 6.891 0.706 RESID 107 (V): N 120.344 120.344 118.226 2.118 RESID 107 (V): HA 4.219 4.219 4.323 -0.104 RESID 107 (V): CA 59.546 59.546 59.707 -0.161 RESID 107 (V): CB 35.200 35.200 34.165 1.035 RESID 107 (V): H 8.267 8.267 8.436 -0.169 RESID 108 (L): N 121.820 121.820 120.705 1.115 RESID 108 (L): HA 4.429 4.429 4.890 -0.461 RESID 108 (L): CA 51.866 51.866 51.921 -0.055 RESID 108 (L): CB 41.100 41.100 43.392 -2.292 RESID 108 (L): H 7.737 7.737 8.411 -0.674 RESID 109 (P): HA 3.711 3.711 4.533 -0.822 RESID 109 (P): CA 63.672 63.672 63.532 0.140 RESID 109 (P): CB 31.073 31.073 30.341 0.732 RESID 110 (G): N 112.032 112.032 112.101 -0.069 RESID 110 (G): CA 44.843 44.843 45.254 -0.411 RESID 110 (G): H 9.026 9.026 8.390 0.636 RESID 111 (T): N 119.141 119.141 119.600 -0.459 RESID 111 (T): HA 4.330 4.330 4.477 -0.147 RESID 111 (T): CA 63.346 63.346 62.024 1.322 RESID 111 (T): CB 69.512 69.512 70.164 -0.652 RESID 111 (T): H 8.039 8.039 7.869 0.170 RESID 112 (A): N 131.125 131.125 129.319 1.806 RESID 112 (A): HA 5.707 5.707 4.611 1.096 RESID 112 (A): CA 50.312 50.312 51.271 -0.959 RESID 112 (A): CB 19.922 19.922 19.644 0.278 RESID 112 (A): H 8.900 8.900 8.569 0.331 RESID 113 (F): N 116.476 116.476 121.587 -5.111 RESID 113 (F): HA 4.658 4.658 4.853 -0.195 RESID 113 (F): CA 56.672 56.672 55.410 1.262 RESID 113 (F): CB 38.393 38.393 41.660 -3.268 RESID 113 (F): H 9.220 9.220 8.716 0.504 RESID 114 (R): N 117.116 117.116 124.296 -7.180 RESID 114 (R): HA 5.640 5.640 5.084 0.556 RESID 114 (R): CA 55.070 55.070 55.652 -0.582 RESID 114 (R): CB 34.900 34.900 30.697 4.203 RESID 114 (R): H 9.145 9.145 8.563 0.582 RESID 115 (V): N 113.755 113.755 117.385 -3.630 RESID 115 (V): HA 4.853 4.853 4.743 0.110 RESID 115 (V): CA 58.772 58.772 59.295 -0.523 RESID 115 (V): CB 37.500 37.500 35.720 1.780 RESID 115 (V): H 8.441 8.441 8.811 -0.370 RESID 116 (S): N 115.947 115.947 115.471 0.476 RESID 116 (S): HA 4.530 4.530 4.457 0.073 RESID 116 (S): CA 58.168 58.168 58.297 -0.129 RESID 116 (S): CB 64.399 64.399 63.226 1.173 RESID 116 (S): H 8.723 8.723 8.557 0.166 RESID 117 (A): N 123.625 123.625 127.456 -3.831 RESID 117 (A): HA 3.980 3.980 3.969 0.011 RESID 117 (A): CA 55.772 55.772 55.129 0.643 RESID 117 (A): CB 18.110 18.110 18.709 -0.598 RESID 117 (A): H 9.143 9.143 8.825 0.318 RESID 118 (G): N 106.332 106.332 104.773 1.559 RESID 118 (G): CA 46.900 46.900 46.245 0.655 RESID 118 (G): H 8.937 8.937 8.516 0.421 RESID 119 (V): N 124.965 124.965 123.246 1.719 RESID 119 (V): HA 3.843 3.843 3.814 0.029 RESID 119 (V): CA 65.816 65.816 63.985 1.831 RESID 119 (V): CB 31.967 31.967 31.288 0.679 RESID 119 (V): H 7.376 7.376 7.573 -0.197 RESID 120 (A): N 122.605 122.605 121.797 0.808 RESID 120 (A): HA 3.672 3.672 3.908 -0.236 RESID 120 (A): CA 55.472 55.472 55.334 0.139 RESID 120 (A): CB 18.454 18.454 17.851 0.603 RESID 120 (A): H 8.805 8.805 8.268 0.537 RESID 121 (A): N 119.852 119.852 120.268 -0.416 RESID 121 (A): HA 4.088 4.088 4.003 0.085 RESID 121 (A): CA 54.946 54.946 54.960 -0.014 RESID 121 (A): CB 17.678 17.678 18.238 -0.560 RESID 121 (A): H 7.976 7.976 7.833 0.143 RESID 122 (E): N 118.977 118.977 117.862 1.115 RESID 122 (E): HA 4.146 4.146 4.106 0.040 RESID 122 (E): CA 59.272 59.272 59.023 0.249 RESID 122 (E): CB 29.700 29.700 29.780 -0.080 RESID 122 (E): H 7.369 7.369 7.710 -0.341 RESID 123 (M): N 116.735 116.735 118.220 -1.485 RESID 123 (M): HA 3.941 3.941 4.211 -0.270 RESID 123 (M): CA 60.416 60.416 58.152 2.264 RESID 123 (M): CB 33.973 33.973 31.816 2.158 RESID 123 (M): H 8.794 8.794 8.002 0.792 RESID 124 (T): N 112.866 112.866 109.427 3.439 RESID 124 (T): HA 4.605 4.605 4.342 0.263 RESID 124 (T): CA 64.742 64.742 64.485 0.257 RESID 124 (T): CB 68.392 68.392 68.861 -0.469 RESID 124 (T): H 8.622 8.622 8.236 0.386 RESID 125 (E): N 125.722 125.722 120.693 5.029 RESID 125 (E): HA 4.143 4.143 4.158 -0.015 RESID 125 (E): CA 59.639 59.639 58.203 1.436 RESID 125 (E): H 8.054 8.054 7.514 0.540 RESID 126 (R): N 114.393 114.393 117.317 -2.924 RESID 126 (R): HA 4.373 4.373 4.298 0.075 RESID 126 (R): CA 56.472 56.472 56.411 0.061 RESID 126 (R): CB 31.800 31.800 30.705 1.095 RESID 126 (R): H 7.703 7.703 7.915 -0.212 RESID 127 (G): N 107.070 107.070 106.451 0.619 RESID 127 (G): CA 46.200 46.200 45.840 0.360 RESID 127 (G): H 7.759 7.759 7.795 -0.036 RESID 128 (L): N 116.338 116.338 117.327 -0.989 RESID 128 (L): HA 4.371 4.371 4.657 -0.286 RESID 128 (L): CA 55.572 55.572 54.768 0.804 RESID 128 (L): CB 42.427 42.427 43.261 -0.834 RESID 128 (L): H 8.293 8.293 7.576 0.717 RESID 129 (A): N 116.379 116.379 119.083 -2.704 RESID 129 (A): HA 5.130 5.130 4.896 0.234 RESID 129 (A): CA 50.142 50.142 50.928 -0.786 RESID 129 (A): CB 23.308 23.308 22.477 0.832 RESID 129 (A): H 7.351 7.351 7.411 -0.060 RESID 130 (R): N 115.969 115.969 121.128 -5.159 RESID 130 (R): HA 4.922 4.922 4.868 0.054 RESID 130 (R): CA 53.189 53.189 54.330 -1.141 RESID 130 (R): CB 33.453 33.453 34.596 -1.143 RESID 130 (R): H 8.771 8.771 8.681 0.090 RESID 131 (M): N 120.973 120.973 123.432 -2.459 RESID 131 (M): HA 4.415 4.415 4.344 0.071 RESID 131 (M): CA 55.677 55.677 57.045 -1.368 RESID 131 (M): CB 31.527 31.527 32.308 -0.781 RESID 131 (M): H 8.910 8.910 8.716 0.194 N HA C CA CB H RESID 74 (T): -0.749 -0.150 ----- -0.074 -1.632 0.184 RESID 75 (V): 1.904 0.306 ----- -1.118 1.795 0.214 RESID 76 (I): 4.257 -0.211 ----- -0.348 -0.789 0.641 RESID 77 (L): -1.515 -0.206 ----- 0.370 0.399 -0.056 RESID 78 (D): -4.823 -0.077 ----- -0.406 0.125 -0.287 RESID 79 (T): 2.700 -0.459 ----- 1.518 -1.798 0.478 RESID 80 (S): 2.277 -0.263 ----- 1.636 -0.359 0.117 RESID 81 (E): -1.229 -0.069 ----- -0.503 -0.499 -0.251 RESID 82 (L): -2.387 0.081 ----- -1.248 0.973 -0.292 RESID 83 (V): 2.138 -0.147 ----- 0.304 0.233 0.276 RESID 84 (T): -4.988 0.586 ----- -1.405 -0.383 -0.266 RESID 85 (V): -7.559 0.541 ----- -2.440 -0.699 0.312 RESID 86 (V): -11.555 -0.494 ----- 1.715 -0.606 0.169 RESID 87 (A): -3.038 -0.105 ----- 1.113 -0.535 0.019 RESID 88 (L): 0.193 -0.090 ----- -0.908 0.166 0.121 RESID 89 (V): -1.444 0.052 ----- -1.068 0.994 -0.129 RESID 90 (K): -3.602 0.372 ----- -0.239 1.492 -0.163 RESID 91 (L): -1.292 -0.035 ----- -0.465 -0.128 0.457 RESID 92 (H): -2.018 0.253 ----- 0.292 -0.145 -0.031 RESID 93 (T): 1.706 -0.002 ----- -0.212 -1.264 0.185 RESID 94 (D): -3.384 -0.193 ----- 1.288 0.982 -0.303 RESID 95 (A): 0.639 0.607 ----- 0.429 1.271 -0.715 RESID 96 (L): 1.120 0.754 ----- -1.218 0.465 0.178 RESID 97 (H): -3.064 -0.165 ----- 1.782 0.298 0.479 RESID 98 (A): -3.951 -0.480 ----- 2.323 0.159 -0.533 RESID 99 (T): -5.095 0.424 ----- -2.189 1.334 2.028 RESID 100 (R): 4.043 0.081 ----- 0.232 1.249 1.377 RESID 101 (D): 3.643 -0.135 ----- -1.191 -2.658 0.427 RESID 102 (E): 0.945 0.277 ----- -1.639 0.644 -0.365 RESID 103 (P): ----- 0.663 ----- 0.156 0.647 ----- RESID 104 (V): -1.096 0.273 ----- -0.099 2.102 0.001 RESID 105 (A): -2.245 0.581 ----- -0.500 -0.180 0.286 RESID 106 (F): 5.710 0.746 ----- 1.317 1.124 0.706 RESID 107 (V): 2.118 -0.104 ----- -0.161 1.035 -0.169 RESID 108 (L): 1.115 -0.461 ----- -0.055 -2.292 -0.674 RESID 109 (P): ----- -0.822 ----- 0.140 0.732 ----- RESID 110 (G): -0.069 ----- ----- -0.411 ----- 0.636 RESID 111 (T): -0.459 -0.147 ----- 1.322 -0.652 0.170 RESID 112 (A): 1.806 1.096 ----- -0.959 0.278 0.331 RESID 113 (F): -5.111 -0.195 ----- 1.262 -3.268 0.504 RESID 114 (R): -7.180 0.556 ----- -0.582 4.203 0.582 RESID 115 (V): -3.630 0.110 ----- -0.523 1.780 -0.370 RESID 116 (S): 0.476 0.073 ----- -0.129 1.173 0.166 RESID 117 (A): -3.831 0.011 ----- 0.643 -0.598 0.318 RESID 118 (G): 1.559 ----- ----- 0.655 ----- 0.421 RESID 119 (V): 1.719 0.029 ----- 1.831 0.679 -0.197 RESID 120 (A): 0.808 -0.236 ----- 0.139 0.603 0.537 RESID 121 (A): -0.416 0.085 ----- -0.014 -0.560 0.143 RESID 122 (E): 1.115 0.040 ----- 0.249 -0.080 -0.341 RESID 123 (M): -1.485 -0.270 ----- 2.264 2.158 0.792 RESID 124 (T): 3.439 0.263 ----- 0.257 -0.469 0.386 RESID 125 (E): 5.029 -0.015 ----- 1.436 ----- 0.540 RESID 126 (R): -2.924 0.075 ----- 0.061 1.095 -0.212 RESID 127 (G): 0.619 ----- ----- 0.360 ----- -0.036 RESID 128 (L): -0.989 -0.286 ----- 0.804 -0.834 0.717 RESID 129 (A): -2.704 0.234 ----- -0.786 0.832 -0.060 RESID 130 (R): -5.159 0.054 ----- -1.141 -1.143 0.090 RESID 131 (M): -2.459 0.071 ----- -1.368 -0.781 0.194 DATA CS_STAT_INFO N RMS: 3.432 ppm Count: 57 Average Difference: 0.842 +/- 3.356 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 62 Average Difference: -0.072 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 59 Average Difference: -0.031 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 55 Average Difference: -0.145 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 57 Average Difference: -0.169 +/- 0.466 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 118.363 1.366 RESID 73 (D): HA 4.620 4.620 4.732 -0.112 RESID 73 (D): CA 54.246 54.246 54.051 0.195 RESID 73 (D): CB 41.077 41.077 41.771 -0.694 RESID 73 (D): H 8.508 8.508 8.474 0.034 RESID 74 (T): N 114.613 114.613 114.277 0.336 RESID 74 (T): HA 4.328 4.328 4.375 -0.047 RESID 74 (T): CA 62.046 62.046 62.391 -0.345 RESID 74 (T): CB 69.779 69.779 71.023 -1.244 RESID 74 (T): H 8.047 8.047 7.953 0.094 RESID 75 (V): N 123.803 123.803 121.285 2.518 RESID 75 (V): HA 4.123 4.123 3.754 0.369 RESID 75 (V): CA 62.272 62.272 63.366 -1.094 RESID 75 (V): CB 32.873 32.873 30.167 2.706 RESID 75 (V): H 8.225 8.225 8.117 0.108 RESID 76 (I): N 126.050 126.050 121.086 4.964 RESID 76 (I): HA 4.172 4.172 4.292 -0.120 RESID 76 (I): CA 60.469 60.469 60.267 0.202 RESID 76 (I): CB 38.570 38.570 40.329 -1.759 RESID 76 (I): H 8.349 8.349 7.674 0.675 RESID 77 (L): N 127.505 127.505 128.592 -1.087 RESID 77 (L): HA 4.374 4.374 4.344 0.030 RESID 77 (L): CA 55.042 55.042 55.167 -0.125 RESID 77 (L): CB 42.700 42.700 41.840 0.860 RESID 77 (L): H 8.408 8.408 8.455 -0.047 RESID 78 (D): N 122.422 122.422 126.609 -4.187 RESID 78 (D): HA 4.809 4.809 4.962 -0.153 RESID 78 (D): CA 53.746 53.746 53.904 -0.158 RESID 78 (D): CB 41.327 41.327 42.617 -1.290 RESID 78 (D): H 8.468 8.468 8.563 -0.095 RESID 79 (T): N 115.682 115.682 112.436 3.246 RESID 79 (T): HA 4.237 4.237 4.506 -0.269 RESID 79 (T): CA 62.272 62.272 61.663 0.610 RESID 79 (T): CB 68.766 68.766 69.205 -0.439 RESID 79 (T): H 8.447 8.447 8.221 0.226 RESID 80 (S): N 118.485 118.485 115.867 2.618 RESID 80 (S): HA 4.349 4.349 4.658 -0.309 RESID 80 (S): CA 60.346 60.346 57.996 2.350 RESID 80 (S): CB 63.372 63.372 63.437 -0.065 RESID 80 (S): H 8.521 8.521 7.800 0.721 RESID 81 (E): N 121.082 121.082 120.743 0.339 RESID 81 (E): HA 4.399 4.399 4.515 -0.116 RESID 81 (E): CA 55.946 55.946 55.866 0.080 RESID 81 (E): CB 30.073 30.073 30.295 -0.222 RESID 81 (E): H 8.192 8.192 8.279 -0.087 RESID 82 (L): N 120.855 120.855 121.537 -0.682 RESID 82 (L): HA 4.486 4.486 4.387 0.099 RESID 82 (L): CA 54.319 54.319 55.313 -0.994 RESID 82 (L): CB 43.302 43.302 42.346 0.956 RESID 82 (L): H 7.804 7.804 8.237 -0.433 RESID 83 (V): N 119.700 119.700 119.495 0.205 RESID 83 (V): HA 4.429 4.429 4.570 -0.141 RESID 83 (V): CA 60.069 60.069 60.043 0.026 RESID 83 (V): CB 34.830 34.830 34.033 0.797 RESID 83 (V): H 9.270 9.270 9.031 0.239 RESID 84 (T): N 118.866 118.866 123.825 -4.959 RESID 84 (T): HA 4.838 4.838 4.247 0.591 RESID 84 (T): CA 62.246 62.246 63.477 -1.231 RESID 84 (T): CB 68.463 68.463 68.944 -0.481 RESID 84 (T): H 8.380 8.380 8.680 -0.300 RESID 85 (V): N 120.684 120.684 128.272 -7.588 RESID 85 (V): HA 4.786 4.786 4.161 0.625 RESID 85 (V): CA 57.719 57.719 61.431 -3.712 RESID 85 (V): CB 35.000 35.000 35.903 -0.903 RESID 85 (V): H 8.678 8.678 8.412 0.266 RESID 86 (V): N 116.897 116.897 127.151 -10.254 RESID 86 (V): HA 4.583 4.583 5.018 -0.435 RESID 86 (V): CA 60.546 60.546 58.743 1.803 RESID 86 (V): CB 34.700 34.700 35.744 -1.044 RESID 86 (V): H 8.926 8.926 8.697 0.229 RESID 87 (A): N 127.774 127.774 130.845 -3.071 RESID 87 (A): HA 4.357 4.357 4.796 -0.439 RESID 87 (A): CA 53.527 53.527 52.540 0.987 RESID 87 (A): CB 19.248 19.248 19.710 -0.463 RESID 87 (A): H 8.508 8.508 8.546 -0.038 RESID 88 (L): N 122.162 122.162 121.648 0.514 RESID 88 (L): HA 4.565 4.565 4.665 -0.100 RESID 88 (L): CA 55.019 55.019 55.854 -0.835 RESID 88 (L): CB 42.700 42.700 42.534 0.166 RESID 88 (L): H 9.104 9.104 8.880 0.224 RESID 89 (V): N 112.263 112.263 113.573 -1.310 RESID 89 (V): HA 4.532 4.532 4.475 0.057 RESID 89 (V): CA 58.446 58.446 59.486 -1.040 RESID 89 (V): CB 36.300 36.300 35.263 1.037 RESID 89 (V): H 7.444 7.444 7.557 -0.113 RESID 90 (K): N 118.799 118.799 122.392 -3.593 RESID 90 (K): HA 4.582 4.582 4.207 0.375 RESID 90 (K): CA 56.946 56.946 57.119 -0.173 RESID 90 (K): CB 32.573 32.573 30.960 1.613 RESID 90 (K): H 8.198 8.198 8.369 -0.171 RESID 91 (L): N 124.814 124.814 125.951 -1.137 RESID 91 (L): HA 4.750 4.750 4.776 -0.026 RESID 91 (L): CA 54.132 54.132 54.508 -0.376 RESID 91 (L): CB 46.400 46.400 46.517 -0.117 RESID 91 (L): H 8.351 8.351 7.859 0.492 RESID 92 (H): N 121.971 121.971 123.280 -1.309 RESID 92 (H): HA 5.112 5.112 4.811 0.301 RESID 92 (H): CA 55.553 55.553 55.496 0.057 RESID 92 (H): CB 30.227 30.227 30.481 -0.254 RESID 92 (H): H 8.555 8.555 8.639 -0.084 RESID 93 (T): N 119.332 119.332 117.451 1.881 RESID 93 (T): HA 4.492 4.492 4.449 0.043 RESID 93 (T): CA 59.546 59.546 60.772 -1.226 RESID 93 (T): CB 69.472 69.472 70.709 -1.237 RESID 93 (T): H 8.182 8.182 7.896 0.286 RESID 94 (D): N 121.861 121.861 127.456 -5.595 RESID 94 (D): HA 4.979 4.979 5.201 -0.222 RESID 94 (D): CA 53.673 53.673 52.730 0.943 RESID 94 (D): CB 41.027 41.027 40.952 0.075 RESID 94 (D): H 8.133 8.133 8.499 -0.366 RESID 95 (A): N 125.785 125.785 127.492 -1.707 RESID 95 (A): HA 5.153 5.153 4.707 0.446 RESID 95 (A): CA 50.916 50.916 50.949 -0.033 RESID 95 (A): CB 24.090 24.090 21.811 2.279 RESID 95 (A): H 7.992 7.992 8.484 -0.492 RESID 96 (L): N 120.726 120.726 125.355 -4.629 RESID 96 (L): HA 5.311 5.311 4.482 0.829 RESID 96 (L): CA 53.416 53.416 53.772 -0.356 RESID 96 (L): CB 46.000 46.000 42.534 3.466 RESID 96 (L): H 8.661 8.661 8.599 0.062 RESID 97 (H): N 121.175 121.175 125.520 -4.345 RESID 97 (H): HA 4.269 4.269 4.371 -0.102 RESID 97 (H): CA 58.316 58.316 56.782 1.534 RESID 97 (H): CB 30.973 30.973 30.854 0.119 RESID 97 (H): H 8.725 8.725 8.096 0.629 RESID 98 (A): N 126.618 126.618 129.783 -3.165 RESID 98 (A): HA 3.759 3.759 4.306 -0.547 RESID 98 (A): CA 56.672 56.672 54.090 2.582 RESID 98 (A): CB 19.377 19.377 19.319 0.058 RESID 98 (A): H 8.260 8.260 8.604 -0.344 RESID 99 (T): N 107.369 107.369 112.253 -4.884 RESID 99 (T): HA 4.584 4.584 4.168 0.416 RESID 99 (T): CA 61.872 61.872 63.943 -2.071 RESID 99 (T): CB 70.442 70.442 69.037 1.405 RESID 99 (T): H 10.304 10.304 8.289 2.015 RESID 100 (R): N 124.395 124.395 120.182 4.213 RESID 100 (R): HA 4.567 4.567 4.510 0.057 RESID 100 (R): CA 55.246 55.246 54.788 0.457 RESID 100 (R): CB 32.673 32.673 31.579 1.094 RESID 100 (R): H 9.037 9.037 7.737 1.300 RESID 101 (D): N 124.596 124.596 121.419 3.177 RESID 101 (D): HA 4.733 4.733 4.855 -0.122 RESID 101 (D): CA 52.916 52.916 54.068 -1.152 RESID 101 (D): CB 38.097 38.097 40.398 -2.301 RESID 101 (D): H 8.898 8.898 8.448 0.450 RESID 102 (E): N 121.916 121.916 121.067 0.849 RESID 102 (E): HA 4.918 4.918 4.668 0.250 RESID 102 (E): CA 52.546 52.546 54.379 -1.833 RESID 102 (E): CB 33.062 33.062 32.754 0.308 RESID 102 (E): H 7.876 7.876 8.300 -0.424 RESID 103 (P): HA 5.099 5.099 4.433 0.666 RESID 103 (P): CA 62.689 62.689 62.451 0.238 RESID 103 (P): CB 33.140 33.140 32.532 0.608 RESID 104 (V): N 118.661 118.661 120.260 -1.599 RESID 104 (V): HA 4.403 4.403 4.171 0.232 RESID 104 (V): CA 61.216 61.216 60.521 0.695 RESID 104 (V): CB 35.543 35.543 32.599 2.945 RESID 104 (V): H 8.362 8.362 8.170 0.192 RESID 105 (A): N 126.902 126.902 129.095 -2.193 RESID 105 (A): HA 5.170 5.170 4.585 0.586 RESID 105 (A): CA 51.622 51.622 52.204 -0.582 RESID 105 (A): CB 21.017 21.017 21.168 -0.151 RESID 105 (A): H 8.726 8.726 8.375 0.351 RESID 106 (F): N 119.156 119.156 113.468 5.688 RESID 106 (F): HA 5.236 5.236 4.403 0.833 RESID 106 (F): CA 56.646 56.646 55.148 1.498 RESID 106 (F): CB 41.300 41.300 40.656 0.644 RESID 106 (F): H 7.597 7.597 6.918 0.679 RESID 107 (V): N 120.344 120.344 118.759 1.585 RESID 107 (V): HA 4.219 4.219 4.310 -0.091 RESID 107 (V): CA 59.546 59.546 59.017 0.529 RESID 107 (V): CB 35.200 35.200 33.966 1.234 RESID 107 (V): H 8.267 8.267 8.394 -0.127 RESID 108 (L): N 121.820 121.820 121.066 0.754 RESID 108 (L): HA 4.429 4.429 4.873 -0.444 RESID 108 (L): CA 51.866 51.866 51.417 0.449 RESID 108 (L): CB 41.100 41.100 42.927 -1.827 RESID 108 (L): H 7.737 7.737 8.363 -0.626 RESID 109 (P): HA 3.711 3.711 4.522 -0.811 RESID 109 (P): CA 63.672 63.672 63.536 0.136 RESID 109 (P): CB 31.073 31.073 30.352 0.722 RESID 110 (G): N 112.032 112.032 112.010 0.022 RESID 110 (G): CA 44.843 44.843 45.267 -0.424 RESID 110 (G): H 9.026 9.026 8.369 0.657 RESID 111 (T): N 119.141 119.141 120.113 -0.972 RESID 111 (T): HA 4.330 4.330 4.573 -0.243 RESID 111 (T): CA 63.346 63.346 61.893 1.453 RESID 111 (T): CB 69.512 69.512 69.935 -0.423 RESID 111 (T): H 8.039 8.039 7.897 0.142 RESID 112 (A): N 131.125 131.125 129.068 2.057 RESID 112 (A): HA 5.707 5.707 4.546 1.161 RESID 112 (A): CA 50.312 50.312 51.236 -0.924 RESID 112 (A): CB 19.922 19.922 19.502 0.420 RESID 112 (A): H 8.900 8.900 8.533 0.367 RESID 113 (F): N 116.476 116.476 121.656 -5.180 RESID 113 (F): HA 4.658 4.658 4.880 -0.222 RESID 113 (F): CA 56.672 56.672 55.438 1.234 RESID 113 (F): CB 38.393 38.393 41.599 -3.207 RESID 113 (F): H 9.220 9.220 8.644 0.576 RESID 114 (R): N 117.116 117.116 123.908 -6.792 RESID 114 (R): HA 5.640 5.640 5.120 0.520 RESID 114 (R): CA 55.070 55.070 55.735 -0.665 RESID 114 (R): CB 34.900 34.900 31.112 3.788 RESID 114 (R): H 9.145 9.145 8.554 0.591 RESID 115 (V): N 113.755 113.755 118.104 -4.349 RESID 115 (V): HA 4.853 4.853 4.638 0.215 RESID 115 (V): CA 58.772 58.772 58.619 0.153 RESID 115 (V): CB 37.500 37.500 34.911 2.589 RESID 115 (V): H 8.441 8.441 8.625 -0.184 RESID 116 (S): N 115.947 115.947 114.143 1.804 RESID 116 (S): HA 4.530 4.530 4.469 0.061 RESID 116 (S): CA 58.168 58.168 57.551 0.617 RESID 116 (S): CB 64.399 64.399 64.166 0.233 RESID 116 (S): H 8.723 8.723 8.493 0.230 RESID 117 (A): N 123.625 123.625 127.522 -3.897 RESID 117 (A): HA 3.980 3.980 4.082 -0.102 RESID 117 (A): CA 55.772 55.772 54.833 0.939 RESID 117 (A): CB 18.110 18.110 18.857 -0.747 RESID 117 (A): H 9.143 9.143 9.124 0.019 RESID 118 (G): N 106.332 106.332 106.691 -0.359 RESID 118 (G): CA 46.900 46.900 46.146 0.754 RESID 118 (G): H 8.937 8.937 7.672 1.265 RESID 119 (V): N 124.965 124.965 123.361 1.604 RESID 119 (V): HA 3.843 3.843 3.681 0.162 RESID 119 (V): CA 65.816 65.816 65.376 0.440 RESID 119 (V): CB 31.967 31.967 31.690 0.277 RESID 119 (V): H 7.376 7.376 7.689 -0.313 RESID 120 (A): N 122.605 122.605 121.272 1.333 RESID 120 (A): HA 3.672 3.672 3.889 -0.217 RESID 120 (A): CA 55.472 55.472 55.374 0.098 RESID 120 (A): CB 18.454 18.454 17.857 0.597 RESID 120 (A): H 8.805 8.805 8.109 0.696 RESID 121 (A): N 119.852 119.852 119.988 -0.136 RESID 121 (A): HA 4.088 4.088 4.003 0.085 RESID 121 (A): CA 54.946 54.946 55.002 -0.056 RESID 121 (A): CB 17.678 17.678 18.201 -0.523 RESID 121 (A): H 7.976 7.976 7.802 0.174 RESID 122 (E): N 118.977 118.977 118.308 0.669 RESID 122 (E): HA 4.146 4.146 4.139 0.007 RESID 122 (E): CA 59.272 59.272 58.824 0.448 RESID 122 (E): CB 29.700 29.700 29.530 0.170 RESID 122 (E): H 7.369 7.369 7.646 -0.277 RESID 123 (M): N 116.735 116.735 118.182 -1.447 RESID 123 (M): HA 3.941 3.941 4.195 -0.254 RESID 123 (M): CA 60.416 60.416 58.543 1.873 RESID 123 (M): CB 33.973 33.973 32.060 1.913 RESID 123 (M): H 8.794 8.794 8.567 0.227 RESID 124 (T): N 112.866 112.866 110.055 2.811 RESID 124 (T): HA 4.605 4.605 4.305 0.300 RESID 124 (T): CA 64.742 64.742 64.869 -0.127 RESID 124 (T): CB 68.392 68.392 68.851 -0.459 RESID 124 (T): H 8.622 8.622 8.249 0.373 RESID 125 (E): N 125.722 125.722 120.338 5.384 RESID 125 (E): HA 4.143 4.143 4.120 0.023 RESID 125 (E): CA 59.639 59.639 58.264 1.375 RESID 125 (E): H 8.054 8.054 7.549 0.505 RESID 126 (R): N 114.393 114.393 117.203 -2.810 RESID 126 (R): HA 4.373 4.373 4.304 0.069 RESID 126 (R): CA 56.472 56.472 56.849 -0.377 RESID 126 (R): CB 31.800 31.800 30.567 1.232 RESID 126 (R): H 7.703 7.703 7.862 -0.159 RESID 127 (G): N 107.070 107.070 106.359 0.711 RESID 127 (G): CA 46.200 46.200 45.667 0.533 RESID 127 (G): H 7.759 7.759 7.705 0.054 RESID 128 (L): N 116.338 116.338 118.010 -1.672 RESID 128 (L): HA 4.371 4.371 4.616 -0.245 RESID 128 (L): CA 55.572 55.572 55.064 0.508 RESID 128 (L): CB 42.427 42.427 43.137 -0.710 RESID 128 (L): H 8.293 8.293 7.649 0.644 RESID 129 (A): N 116.379 116.379 119.500 -3.121 RESID 129 (A): HA 5.130 5.130 4.848 0.282 RESID 129 (A): CA 50.142 50.142 50.756 -0.614 RESID 129 (A): CB 23.308 23.308 22.123 1.185 RESID 129 (A): H 7.351 7.351 7.435 -0.084 RESID 130 (R): N 115.969 115.969 121.027 -5.058 RESID 130 (R): HA 4.922 4.922 4.825 0.097 RESID 130 (R): CA 53.189 53.189 54.248 -1.059 RESID 130 (R): CB 33.453 33.453 33.496 -0.043 RESID 130 (R): H 8.771 8.771 9.040 -0.269 RESID 131 (M): N 120.973 120.973 125.278 -4.305 RESID 131 (M): HA 4.415 4.415 4.211 0.204 RESID 131 (M): CA 55.677 55.677 57.578 -1.901 RESID 131 (M): CB 31.527 31.527 32.151 -0.624 RESID 131 (M): H 8.910 8.910 8.786 0.124 N HA C CA CB H RESID 74 (T): 0.336 -0.047 ----- -0.345 -1.244 0.094 RESID 75 (V): 2.518 0.369 ----- -1.094 2.706 0.108 RESID 76 (I): 4.964 -0.120 ----- 0.202 -1.759 0.675 RESID 77 (L): -1.087 0.030 ----- -0.125 0.860 -0.047 RESID 78 (D): -4.187 -0.153 ----- -0.158 -1.290 -0.095 RESID 79 (T): 3.246 -0.269 ----- 0.610 -0.439 0.226 RESID 80 (S): 2.618 -0.309 ----- 2.350 -0.065 0.721 RESID 81 (E): 0.339 -0.116 ----- 0.080 -0.222 -0.087 RESID 82 (L): -0.682 0.099 ----- -0.994 0.956 -0.433 RESID 83 (V): 0.205 -0.141 ----- 0.026 0.797 0.239 RESID 84 (T): -4.959 0.591 ----- -1.231 -0.481 -0.300 RESID 85 (V): -7.588 0.625 ----- -3.712 -0.903 0.266 RESID 86 (V): -10.254 -0.435 ----- 1.803 -1.044 0.229 RESID 87 (A): -3.071 -0.439 ----- 0.987 -0.463 -0.038 RESID 88 (L): 0.514 -0.100 ----- -0.835 0.166 0.224 RESID 89 (V): -1.310 0.057 ----- -1.040 1.037 -0.113 RESID 90 (K): -3.593 0.375 ----- -0.173 1.613 -0.171 RESID 91 (L): -1.137 -0.026 ----- -0.376 -0.117 0.492 RESID 92 (H): -1.309 0.301 ----- 0.057 -0.254 -0.084 RESID 93 (T): 1.881 0.043 ----- -1.226 -1.237 0.286 RESID 94 (D): -5.595 -0.222 ----- 0.943 0.075 -0.366 RESID 95 (A): -1.707 0.446 ----- -0.033 2.279 -0.492 RESID 96 (L): -4.629 0.829 ----- -0.356 3.466 0.062 RESID 97 (H): -4.345 -0.102 ----- 1.534 0.119 0.629 RESID 98 (A): -3.165 -0.547 ----- 2.582 0.058 -0.344 RESID 99 (T): -4.884 0.416 ----- -2.071 1.405 2.015 RESID 100 (R): 4.213 0.057 ----- 0.457 1.094 1.300 RESID 101 (D): 3.177 -0.122 ----- -1.152 -2.301 0.450 RESID 102 (E): 0.849 0.250 ----- -1.833 0.308 -0.424 RESID 103 (P): ----- 0.666 ----- 0.238 0.608 ----- RESID 104 (V): -1.599 0.232 ----- 0.695 2.945 0.192 RESID 105 (A): -2.193 0.586 ----- -0.582 -0.151 0.351 RESID 106 (F): 5.688 0.833 ----- 1.498 0.644 0.679 RESID 107 (V): 1.585 -0.091 ----- 0.529 1.234 -0.127 RESID 108 (L): 0.754 -0.444 ----- 0.449 -1.827 -0.626 RESID 109 (P): ----- -0.811 ----- 0.136 0.722 ----- RESID 110 (G): 0.022 ----- ----- -0.424 ----- 0.657 RESID 111 (T): -0.972 -0.243 ----- 1.453 -0.423 0.142 RESID 112 (A): 2.057 1.161 ----- -0.924 0.420 0.367 RESID 113 (F): -5.180 -0.222 ----- 1.234 -3.207 0.576 RESID 114 (R): -6.792 0.520 ----- -0.665 3.788 0.591 RESID 115 (V): -4.349 0.215 ----- 0.153 2.589 -0.184 RESID 116 (S): 1.804 0.061 ----- 0.617 0.233 0.230 RESID 117 (A): -3.897 -0.102 ----- 0.939 -0.747 0.019 RESID 118 (G): -0.359 ----- ----- 0.754 ----- 1.265 RESID 119 (V): 1.604 0.162 ----- 0.440 0.277 -0.313 RESID 120 (A): 1.333 -0.217 ----- 0.098 0.597 0.696 RESID 121 (A): -0.136 0.085 ----- -0.056 -0.523 0.174 RESID 122 (E): 0.669 0.007 ----- 0.448 0.170 -0.277 RESID 123 (M): -1.447 -0.254 ----- 1.873 1.913 0.227 RESID 124 (T): 2.811 0.300 ----- -0.127 -0.459 0.373 RESID 125 (E): 5.384 0.023 ----- 1.375 ----- 0.505 RESID 126 (R): -2.810 0.069 ----- -0.377 1.232 -0.159 RESID 127 (G): 0.711 ----- ----- 0.533 ----- 0.054 RESID 128 (L): -1.672 -0.245 ----- 0.508 -0.710 0.644 RESID 129 (A): -3.121 0.282 ----- -0.614 1.185 -0.084 RESID 130 (R): -5.058 0.097 ----- -1.059 -0.043 -0.269 RESID 131 (M): -4.305 0.204 ----- -1.901 -0.624 0.124 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 57 Average Difference: 0.996 +/- 3.369 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 62 Average Difference: -0.084 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 59 Average Difference: -0.039 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 55 Average Difference: -0.259 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 57 Average Difference: -0.191 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.446 2.283 RESID 73 (D): HA 4.620 4.620 4.646 -0.026 RESID 73 (D): CA 54.246 54.246 54.607 -0.361 RESID 73 (D): CB 41.077 41.077 41.846 -0.769 RESID 73 (D): H 8.508 8.508 8.611 -0.103 RESID 74 (T): N 114.613 114.613 115.341 -0.728 RESID 74 (T): HA 4.328 4.328 4.454 -0.126 RESID 74 (T): CA 62.046 62.046 62.456 -0.410 RESID 74 (T): CB 69.779 69.779 71.023 -1.244 RESID 74 (T): H 8.047 8.047 7.931 0.116 RESID 75 (V): N 123.803 123.803 121.161 2.642 RESID 75 (V): HA 4.123 4.123 3.830 0.293 RESID 75 (V): CA 62.272 62.272 62.853 -0.581 RESID 75 (V): CB 32.873 32.873 31.234 1.639 RESID 75 (V): H 8.225 8.225 8.005 0.220 RESID 76 (I): N 126.050 126.050 121.767 4.283 RESID 76 (I): HA 4.172 4.172 4.406 -0.234 RESID 76 (I): CA 60.469 60.469 59.730 0.739 RESID 76 (I): CB 38.570 38.570 38.400 0.170 RESID 76 (I): H 8.349 8.349 7.674 0.675 RESID 77 (L): N 127.505 127.505 128.006 -0.501 RESID 77 (L): HA 4.374 4.374 4.675 -0.301 RESID 77 (L): CA 55.042 55.042 54.842 0.200 RESID 77 (L): CB 42.700 42.700 42.568 0.132 RESID 77 (L): H 8.408 8.408 8.371 0.037 RESID 78 (D): N 122.422 122.422 124.268 -1.846 RESID 78 (D): HA 4.809 4.809 4.912 -0.103 RESID 78 (D): CA 53.746 53.746 54.666 -0.921 RESID 78 (D): CB 41.327 41.327 43.670 -2.344 RESID 78 (D): H 8.468 8.468 8.477 -0.009 RESID 79 (T): N 115.682 115.682 112.805 2.877 RESID 79 (T): HA 4.237 4.237 4.628 -0.391 RESID 79 (T): CA 62.272 62.272 62.155 0.117 RESID 79 (T): CB 68.766 68.766 69.430 -0.664 RESID 79 (T): H 8.447 8.447 8.059 0.388 RESID 80 (S): N 118.485 118.485 116.296 2.189 RESID 80 (S): HA 4.349 4.349 4.648 -0.299 RESID 80 (S): CA 60.346 60.346 58.568 1.778 RESID 80 (S): CB 63.372 63.372 63.287 0.085 RESID 80 (S): H 8.521 8.521 7.952 0.569 RESID 81 (E): N 121.082 121.082 122.021 -0.939 RESID 81 (E): HA 4.399 4.399 4.411 -0.012 RESID 81 (E): CA 55.946 55.946 56.186 -0.240 RESID 81 (E): CB 30.073 30.073 30.239 -0.166 RESID 81 (E): H 8.192 8.192 8.109 0.083 RESID 82 (L): N 120.855 120.855 122.070 -1.215 RESID 82 (L): HA 4.486 4.486 4.386 0.100 RESID 82 (L): CA 54.319 54.319 55.351 -1.032 RESID 82 (L): CB 43.302 43.302 42.498 0.804 RESID 82 (L): H 7.804 7.804 8.192 -0.388 RESID 83 (V): N 119.700 119.700 117.038 2.662 RESID 83 (V): HA 4.429 4.429 4.584 -0.155 RESID 83 (V): CA 60.069 60.069 60.345 -0.276 RESID 83 (V): CB 34.830 34.830 34.356 0.474 RESID 83 (V): H 9.270 9.270 8.987 0.283 RESID 84 (T): N 118.866 118.866 122.788 -3.922 RESID 84 (T): HA 4.838 4.838 4.291 0.547 RESID 84 (T): CA 62.246 62.246 63.439 -1.193 RESID 84 (T): CB 68.463 68.463 68.976 -0.513 RESID 84 (T): H 8.380 8.380 8.639 -0.259 RESID 85 (V): N 120.684 120.684 127.951 -7.267 RESID 85 (V): HA 4.786 4.786 4.299 0.487 RESID 85 (V): CA 57.719 57.719 60.612 -2.893 RESID 85 (V): CB 35.000 35.000 35.670 -0.670 RESID 85 (V): H 8.678 8.678 8.518 0.160 RESID 86 (V): N 116.897 116.897 128.545 -11.648 RESID 86 (V): HA 4.583 4.583 5.055 -0.472 RESID 86 (V): CA 60.546 60.546 58.736 1.810 RESID 86 (V): CB 34.700 34.700 35.360 -0.660 RESID 86 (V): H 8.926 8.926 9.019 -0.093 RESID 87 (A): N 127.774 127.774 130.832 -3.058 RESID 87 (A): HA 4.357 4.357 4.466 -0.109 RESID 87 (A): CA 53.527 53.527 52.394 1.133 RESID 87 (A): CB 19.248 19.248 19.869 -0.621 RESID 87 (A): H 8.508 8.508 8.505 0.003 RESID 88 (L): N 122.162 122.162 121.280 0.882 RESID 88 (L): HA 4.565 4.565 4.683 -0.118 RESID 88 (L): CA 55.019 55.019 55.762 -0.743 RESID 88 (L): CB 42.700 42.700 42.603 0.097 RESID 88 (L): H 9.104 9.104 8.958 0.146 RESID 89 (V): N 112.263 112.263 113.733 -1.470 RESID 89 (V): HA 4.532 4.532 4.476 0.056 RESID 89 (V): CA 58.446 58.446 59.553 -1.107 RESID 89 (V): CB 36.300 36.300 35.332 0.968 RESID 89 (V): H 7.444 7.444 7.579 -0.135 RESID 90 (K): N 118.799 118.799 122.429 -3.630 RESID 90 (K): HA 4.582 4.582 4.220 0.362 RESID 90 (K): CA 56.946 56.946 57.146 -0.200 RESID 90 (K): CB 32.573 32.573 30.965 1.608 RESID 90 (K): H 8.198 8.198 8.366 -0.168 RESID 91 (L): N 124.814 124.814 126.002 -1.188 RESID 91 (L): HA 4.750 4.750 4.763 -0.013 RESID 91 (L): CA 54.132 54.132 54.550 -0.418 RESID 91 (L): CB 46.400 46.400 46.521 -0.121 RESID 91 (L): H 8.351 8.351 7.882 0.469 RESID 92 (H): N 121.971 121.971 124.119 -2.148 RESID 92 (H): HA 5.112 5.112 4.854 0.258 RESID 92 (H): CA 55.553 55.553 55.106 0.447 RESID 92 (H): CB 30.227 30.227 30.379 -0.152 RESID 92 (H): H 8.555 8.555 8.550 0.005 RESID 93 (T): N 119.332 119.332 117.848 1.484 RESID 93 (T): HA 4.492 4.492 4.527 -0.035 RESID 93 (T): CA 59.546 59.546 60.323 -0.777 RESID 93 (T): CB 69.472 69.472 70.916 -1.444 RESID 93 (T): H 8.182 8.182 7.960 0.222 RESID 94 (D): N 121.861 121.861 128.262 -6.401 RESID 94 (D): HA 4.979 4.979 5.209 -0.230 RESID 94 (D): CA 53.673 53.673 53.555 0.118 RESID 94 (D): CB 41.027 41.027 41.130 -0.103 RESID 94 (D): H 8.133 8.133 8.497 -0.364 RESID 95 (A): N 125.785 125.785 126.502 -0.717 RESID 95 (A): HA 5.153 5.153 4.695 0.458 RESID 95 (A): CA 50.916 50.916 51.095 -0.179 RESID 95 (A): CB 24.090 24.090 21.326 2.764 RESID 95 (A): H 7.992 7.992 8.310 -0.318 RESID 96 (L): N 120.726 120.726 125.691 -4.965 RESID 96 (L): HA 5.311 5.311 4.444 0.867 RESID 96 (L): CA 53.416 53.416 53.901 -0.485 RESID 96 (L): CB 46.000 46.000 42.164 3.836 RESID 96 (L): H 8.661 8.661 8.609 0.052 RESID 97 (H): N 121.175 121.175 125.683 -4.508 RESID 97 (H): HA 4.269 4.269 4.369 -0.100 RESID 97 (H): CA 58.316 58.316 56.783 1.533 RESID 97 (H): CB 30.973 30.973 30.849 0.124 RESID 97 (H): H 8.725 8.725 8.136 0.589 RESID 98 (A): N 126.618 126.618 130.013 -3.395 RESID 98 (A): HA 3.759 3.759 4.441 -0.682 RESID 98 (A): CA 56.672 56.672 53.955 2.717 RESID 98 (A): CB 19.377 19.377 19.298 0.079 RESID 98 (A): H 8.260 8.260 8.770 -0.510 RESID 99 (T): N 107.369 107.369 112.110 -4.741 RESID 99 (T): HA 4.584 4.584 4.163 0.421 RESID 99 (T): CA 61.872 61.872 63.854 -1.982 RESID 99 (T): CB 70.442 70.442 68.988 1.454 RESID 99 (T): H 10.304 10.304 8.270 2.034 RESID 100 (R): N 124.395 124.395 120.534 3.861 RESID 100 (R): HA 4.567 4.567 4.457 0.110 RESID 100 (R): CA 55.246 55.246 55.049 0.197 RESID 100 (R): CB 32.673 32.673 31.307 1.366 RESID 100 (R): H 9.037 9.037 7.862 1.175 RESID 101 (D): N 124.596 124.596 121.211 3.385 RESID 101 (D): HA 4.733 4.733 4.821 -0.088 RESID 101 (D): CA 52.916 52.916 53.964 -1.048 RESID 101 (D): CB 38.097 38.097 40.536 -2.439 RESID 101 (D): H 8.898 8.898 8.450 0.448 RESID 102 (E): N 121.916 121.916 121.168 0.748 RESID 102 (E): HA 4.918 4.918 4.654 0.264 RESID 102 (E): CA 52.546 52.546 54.390 -1.844 RESID 102 (E): CB 33.062 33.062 32.681 0.381 RESID 102 (E): H 7.876 7.876 8.252 -0.376 RESID 103 (P): HA 5.099 5.099 4.474 0.625 RESID 103 (P): CA 62.689 62.689 62.525 0.164 RESID 103 (P): CB 33.140 33.140 32.739 0.401 RESID 104 (V): N 118.661 118.661 119.807 -1.146 RESID 104 (V): HA 4.403 4.403 4.173 0.230 RESID 104 (V): CA 61.216 61.216 61.208 0.008 RESID 104 (V): CB 35.543 35.543 33.711 1.832 RESID 104 (V): H 8.362 8.362 8.000 0.362 RESID 105 (A): N 126.902 126.902 129.346 -2.444 RESID 105 (A): HA 5.170 5.170 4.566 0.604 RESID 105 (A): CA 51.622 51.622 52.366 -0.744 RESID 105 (A): CB 21.017 21.017 21.125 -0.108 RESID 105 (A): H 8.726 8.726 8.485 0.241 RESID 106 (F): N 119.156 119.156 113.983 5.173 RESID 106 (F): HA 5.236 5.236 4.548 0.688 RESID 106 (F): CA 56.646 56.646 55.150 1.496 RESID 106 (F): CB 41.300 41.300 40.687 0.613 RESID 106 (F): H 7.597 7.597 7.067 0.530 RESID 107 (V): N 120.344 120.344 118.355 1.989 RESID 107 (V): HA 4.219 4.219 4.310 -0.091 RESID 107 (V): CA 59.546 59.546 59.790 -0.244 RESID 107 (V): CB 35.200 35.200 34.015 1.185 RESID 107 (V): H 8.267 8.267 8.521 -0.254 RESID 108 (L): N 121.820 121.820 120.974 0.846 RESID 108 (L): HA 4.429 4.429 4.903 -0.474 RESID 108 (L): CA 51.866 51.866 51.847 0.019 RESID 108 (L): CB 41.100 41.100 43.376 -2.276 RESID 108 (L): H 7.737 7.737 8.437 -0.700 RESID 109 (P): HA 3.711 3.711 4.513 -0.802 RESID 109 (P): CA 63.672 63.672 63.551 0.121 RESID 109 (P): CB 31.073 31.073 30.298 0.775 RESID 110 (G): N 112.032 112.032 111.855 0.177 RESID 110 (G): CA 44.843 44.843 45.327 -0.484 RESID 110 (G): H 9.026 9.026 8.388 0.638 RESID 111 (T): N 119.141 119.141 120.177 -1.036 RESID 111 (T): HA 4.330 4.330 4.566 -0.236 RESID 111 (T): CA 63.346 63.346 61.946 1.400 RESID 111 (T): CB 69.512 69.512 69.859 -0.347 RESID 111 (T): H 8.039 8.039 7.910 0.129 RESID 112 (A): N 131.125 131.125 129.021 2.104 RESID 112 (A): HA 5.707 5.707 4.541 1.166 RESID 112 (A): CA 50.312 50.312 51.252 -0.939 RESID 112 (A): CB 19.922 19.922 19.570 0.352 RESID 112 (A): H 8.900 8.900 8.523 0.377 RESID 113 (F): N 116.476 116.476 121.578 -5.102 RESID 113 (F): HA 4.658 4.658 4.887 -0.229 RESID 113 (F): CA 56.672 56.672 55.391 1.281 RESID 113 (F): CB 38.393 38.393 41.715 -3.322 RESID 113 (F): H 9.220 9.220 8.657 0.563 RESID 114 (R): N 117.116 117.116 123.377 -6.261 RESID 114 (R): HA 5.640 5.640 5.181 0.459 RESID 114 (R): CA 55.070 55.070 55.412 -0.342 RESID 114 (R): CB 34.900 34.900 31.068 3.832 RESID 114 (R): H 9.145 9.145 8.538 0.607 RESID 115 (V): N 113.755 113.755 116.764 -3.009 RESID 115 (V): HA 4.853 4.853 4.657 0.196 RESID 115 (V): CA 58.772 58.772 59.421 -0.649 RESID 115 (V): CB 37.500 37.500 35.536 1.964 RESID 115 (V): H 8.441 8.441 8.756 -0.315 RESID 116 (S): N 115.947 115.947 115.087 0.860 RESID 116 (S): HA 4.530 4.530 4.576 -0.046 RESID 116 (S): CA 58.168 58.168 57.964 0.204 RESID 116 (S): CB 64.399 64.399 64.558 -0.159 RESID 116 (S): H 8.723 8.723 8.498 0.225 RESID 117 (A): N 123.625 123.625 128.150 -4.525 RESID 117 (A): HA 3.980 3.980 4.099 -0.119 RESID 117 (A): CA 55.772 55.772 54.858 0.914 RESID 117 (A): CB 18.110 18.110 18.843 -0.733 RESID 117 (A): H 9.143 9.143 8.912 0.231 RESID 118 (G): N 106.332 106.332 106.792 -0.460 RESID 118 (G): CA 46.900 46.900 46.350 0.550 RESID 118 (G): H 8.937 8.937 7.665 1.272 RESID 119 (V): N 124.965 124.965 123.311 1.654 RESID 119 (V): HA 3.843 3.843 3.783 0.060 RESID 119 (V): CA 65.816 65.816 64.836 0.980 RESID 119 (V): CB 31.967 31.967 31.240 0.727 RESID 119 (V): H 7.376 7.376 7.693 -0.317 RESID 120 (A): N 122.605 122.605 121.696 0.909 RESID 120 (A): HA 3.672 3.672 3.909 -0.237 RESID 120 (A): CA 55.472 55.472 55.340 0.132 RESID 120 (A): CB 18.454 18.454 17.969 0.485 RESID 120 (A): H 8.805 8.805 8.136 0.669 RESID 121 (A): N 119.852 119.852 120.278 -0.426 RESID 121 (A): HA 4.088 4.088 4.007 0.081 RESID 121 (A): CA 54.946 54.946 54.987 -0.041 RESID 121 (A): CB 17.678 17.678 18.224 -0.546 RESID 121 (A): H 7.976 7.976 7.836 0.140 RESID 122 (E): N 118.977 118.977 117.674 1.303 RESID 122 (E): HA 4.146 4.146 4.130 0.016 RESID 122 (E): CA 59.272 59.272 58.911 0.361 RESID 122 (E): CB 29.700 29.700 29.669 0.031 RESID 122 (E): H 7.369 7.369 7.714 -0.345 RESID 123 (M): N 116.735 116.735 118.377 -1.642 RESID 123 (M): HA 3.941 3.941 4.274 -0.333 RESID 123 (M): CA 60.416 60.416 57.967 2.449 RESID 123 (M): CB 33.973 33.973 31.888 2.085 RESID 123 (M): H 8.794 8.794 8.059 0.735 RESID 124 (T): N 112.866 112.866 110.004 2.862 RESID 124 (T): HA 4.605 4.605 4.322 0.283 RESID 124 (T): CA 64.742 64.742 64.546 0.196 RESID 124 (T): CB 68.392 68.392 68.839 -0.447 RESID 124 (T): H 8.622 8.622 8.295 0.327 RESID 125 (E): N 125.722 125.722 120.475 5.247 RESID 125 (E): HA 4.143 4.143 4.162 -0.019 RESID 125 (E): CA 59.639 59.639 58.048 1.591 RESID 125 (E): H 8.054 8.054 7.543 0.511 RESID 126 (R): N 114.393 114.393 117.285 -2.892 RESID 126 (R): HA 4.373 4.373 4.297 0.076 RESID 126 (R): CA 56.472 56.472 56.485 -0.013 RESID 126 (R): CB 31.800 31.800 30.746 1.054 RESID 126 (R): H 7.703 7.703 7.869 -0.166 RESID 127 (G): N 107.070 107.070 106.388 0.682 RESID 127 (G): CA 46.200 46.200 45.891 0.309 RESID 127 (G): H 7.759 7.759 7.791 -0.032 RESID 128 (L): N 116.338 116.338 118.057 -1.719 RESID 128 (L): HA 4.371 4.371 4.608 -0.237 RESID 128 (L): CA 55.572 55.572 54.955 0.617 RESID 128 (L): CB 42.427 42.427 42.923 -0.496 RESID 128 (L): H 8.293 8.293 7.592 0.701 RESID 129 (A): N 116.379 116.379 119.404 -3.025 RESID 129 (A): HA 5.130 5.130 4.913 0.217 RESID 129 (A): CA 50.142 50.142 50.862 -0.720 RESID 129 (A): CB 23.308 23.308 22.415 0.893 RESID 129 (A): H 7.351 7.351 7.381 -0.030 RESID 130 (R): N 115.969 115.969 120.410 -4.441 RESID 130 (R): HA 4.922 4.922 4.846 0.076 RESID 130 (R): CA 53.189 53.189 54.837 -1.648 RESID 130 (R): CB 33.453 33.453 34.376 -0.923 RESID 130 (R): H 8.771 8.771 8.962 -0.191 RESID 131 (M): N 120.973 120.973 124.064 -3.091 RESID 131 (M): HA 4.415 4.415 4.463 -0.048 RESID 131 (M): CA 55.677 55.677 56.425 -0.748 RESID 131 (M): CB 31.527 31.527 32.410 -0.883 RESID 131 (M): H 8.910 8.910 8.696 0.214 N HA C CA CB H RESID 74 (T): -0.728 -0.126 ----- -0.410 -1.244 0.116 RESID 75 (V): 2.642 0.293 ----- -0.581 1.639 0.220 RESID 76 (I): 4.283 -0.234 ----- 0.739 0.170 0.675 RESID 77 (L): -0.501 -0.301 ----- 0.200 0.132 0.037 RESID 78 (D): -1.846 -0.103 ----- -0.921 -2.344 -0.009 RESID 79 (T): 2.877 -0.391 ----- 0.117 -0.664 0.388 RESID 80 (S): 2.189 -0.299 ----- 1.778 0.085 0.569 RESID 81 (E): -0.939 -0.012 ----- -0.240 -0.166 0.083 RESID 82 (L): -1.215 0.100 ----- -1.032 0.804 -0.388 RESID 83 (V): 2.662 -0.155 ----- -0.276 0.474 0.283 RESID 84 (T): -3.922 0.547 ----- -1.193 -0.513 -0.259 RESID 85 (V): -7.267 0.487 ----- -2.893 -0.670 0.160 RESID 86 (V): -11.648 -0.472 ----- 1.810 -0.660 -0.093 RESID 87 (A): -3.058 -0.109 ----- 1.133 -0.621 0.003 RESID 88 (L): 0.882 -0.118 ----- -0.743 0.097 0.146 RESID 89 (V): -1.470 0.056 ----- -1.107 0.968 -0.135 RESID 90 (K): -3.630 0.362 ----- -0.200 1.608 -0.168 RESID 91 (L): -1.188 -0.013 ----- -0.418 -0.121 0.469 RESID 92 (H): -2.148 0.258 ----- 0.447 -0.152 0.005 RESID 93 (T): 1.484 -0.035 ----- -0.777 -1.444 0.222 RESID 94 (D): -6.401 -0.230 ----- 0.118 -0.103 -0.364 RESID 95 (A): -0.717 0.458 ----- -0.179 2.764 -0.318 RESID 96 (L): -4.965 0.867 ----- -0.485 3.836 0.052 RESID 97 (H): -4.508 -0.100 ----- 1.533 0.124 0.589 RESID 98 (A): -3.395 -0.682 ----- 2.717 0.079 -0.510 RESID 99 (T): -4.741 0.421 ----- -1.982 1.454 2.034 RESID 100 (R): 3.861 0.110 ----- 0.197 1.366 1.175 RESID 101 (D): 3.385 -0.088 ----- -1.048 -2.439 0.448 RESID 102 (E): 0.748 0.264 ----- -1.844 0.381 -0.376 RESID 103 (P): ----- 0.625 ----- 0.164 0.401 ----- RESID 104 (V): -1.146 0.230 ----- 0.008 1.832 0.362 RESID 105 (A): -2.444 0.604 ----- -0.744 -0.108 0.241 RESID 106 (F): 5.173 0.688 ----- 1.496 0.613 0.530 RESID 107 (V): 1.989 -0.091 ----- -0.244 1.185 -0.254 RESID 108 (L): 0.846 -0.474 ----- 0.019 -2.276 -0.700 RESID 109 (P): ----- -0.802 ----- 0.121 0.775 ----- RESID 110 (G): 0.177 ----- ----- -0.484 ----- 0.638 RESID 111 (T): -1.036 -0.236 ----- 1.400 -0.347 0.129 RESID 112 (A): 2.104 1.166 ----- -0.939 0.352 0.377 RESID 113 (F): -5.102 -0.229 ----- 1.281 -3.322 0.563 RESID 114 (R): -6.261 0.459 ----- -0.342 3.832 0.607 RESID 115 (V): -3.009 0.196 ----- -0.649 1.964 -0.315 RESID 116 (S): 0.860 -0.046 ----- 0.204 -0.159 0.225 RESID 117 (A): -4.525 -0.119 ----- 0.914 -0.733 0.231 RESID 118 (G): -0.460 ----- ----- 0.550 ----- 1.272 RESID 119 (V): 1.654 0.060 ----- 0.980 0.727 -0.317 RESID 120 (A): 0.909 -0.237 ----- 0.132 0.485 0.669 RESID 121 (A): -0.426 0.081 ----- -0.041 -0.546 0.140 RESID 122 (E): 1.303 0.016 ----- 0.361 0.031 -0.345 RESID 123 (M): -1.642 -0.333 ----- 2.449 2.085 0.735 RESID 124 (T): 2.862 0.283 ----- 0.196 -0.447 0.327 RESID 125 (E): 5.247 -0.019 ----- 1.591 ----- 0.511 RESID 126 (R): -2.892 0.076 ----- -0.013 1.054 -0.166 RESID 127 (G): 0.682 ----- ----- 0.309 ----- -0.032 RESID 128 (L): -1.719 -0.237 ----- 0.617 -0.496 0.701 RESID 129 (A): -3.025 0.217 ----- -0.720 0.893 -0.030 RESID 130 (R): -4.441 0.076 ----- -1.648 -0.923 -0.191 RESID 131 (M): -3.091 -0.048 ----- -0.748 -0.883 0.214 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 57 Average Difference: 0.954 +/- 3.339 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 62 Average Difference: -0.060 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 59 Average Difference: -0.005 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 55 Average Difference: -0.183 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 57 Average Difference: -0.194 +/- 0.473 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.292 2.437 RESID 73 (D): HA 4.620 4.620 4.652 -0.032 RESID 73 (D): CA 54.246 54.246 54.436 -0.190 RESID 73 (D): CB 41.077 41.077 42.089 -1.012 RESID 73 (D): H 8.508 8.508 8.527 -0.019 RESID 74 (T): N 114.613 114.613 115.321 -0.708 RESID 74 (T): HA 4.328 4.328 4.447 -0.119 RESID 74 (T): CA 62.046 62.046 62.434 -0.388 RESID 74 (T): CB 69.779 69.779 70.512 -0.733 RESID 74 (T): H 8.047 8.047 7.762 0.285 RESID 75 (V): N 123.803 123.803 121.749 2.054 RESID 75 (V): HA 4.123 4.123 3.832 0.291 RESID 75 (V): CA 62.272 62.272 62.726 -0.454 RESID 75 (V): CB 32.873 32.873 31.006 1.867 RESID 75 (V): H 8.225 8.225 7.995 0.230 RESID 76 (I): N 126.050 126.050 120.297 5.753 RESID 76 (I): HA 4.172 4.172 4.282 -0.110 RESID 76 (I): CA 60.469 60.469 59.255 1.214 RESID 76 (I): CB 38.570 38.570 39.482 -0.912 RESID 76 (I): H 8.349 8.349 7.711 0.638 RESID 77 (L): N 127.505 127.505 127.997 -0.492 RESID 77 (L): HA 4.374 4.374 4.295 0.079 RESID 77 (L): CA 55.042 55.042 55.223 -0.181 RESID 77 (L): CB 42.700 42.700 41.860 0.840 RESID 77 (L): H 8.408 8.408 8.495 -0.087 RESID 78 (D): N 122.422 122.422 126.934 -4.512 RESID 78 (D): HA 4.809 4.809 4.923 -0.114 RESID 78 (D): CA 53.746 53.746 53.713 0.033 RESID 78 (D): CB 41.327 41.327 41.466 -0.139 RESID 78 (D): H 8.468 8.468 8.566 -0.098 RESID 79 (T): N 115.682 115.682 113.782 1.900 RESID 79 (T): HA 4.237 4.237 4.633 -0.396 RESID 79 (T): CA 62.272 62.272 61.490 0.782 RESID 79 (T): CB 68.766 68.766 70.816 -2.050 RESID 79 (T): H 8.447 8.447 8.189 0.258 RESID 80 (S): N 118.485 118.485 116.780 1.705 RESID 80 (S): HA 4.349 4.349 4.151 0.198 RESID 80 (S): CA 60.346 60.346 59.738 0.608 RESID 80 (S): CB 63.372 63.372 62.987 0.385 RESID 80 (S): H 8.521 8.521 8.705 -0.184 RESID 81 (E): N 121.082 121.082 120.634 0.448 RESID 81 (E): HA 4.399 4.399 4.474 -0.075 RESID 81 (E): CA 55.946 55.946 55.905 0.041 RESID 81 (E): CB 30.073 30.073 30.373 -0.300 RESID 81 (E): H 8.192 8.192 8.396 -0.204 RESID 82 (L): N 120.855 120.855 122.344 -1.489 RESID 82 (L): HA 4.486 4.486 4.629 -0.143 RESID 82 (L): CA 54.319 54.319 54.192 0.127 RESID 82 (L): CB 43.302 43.302 42.665 0.637 RESID 82 (L): H 7.804 7.804 8.225 -0.421 RESID 83 (V): N 119.700 119.700 118.275 1.425 RESID 83 (V): HA 4.429 4.429 4.587 -0.158 RESID 83 (V): CA 60.069 60.069 60.119 -0.050 RESID 83 (V): CB 34.830 34.830 34.055 0.775 RESID 83 (V): H 9.270 9.270 9.109 0.161 RESID 84 (T): N 118.866 118.866 123.800 -4.934 RESID 84 (T): HA 4.838 4.838 4.218 0.620 RESID 84 (T): CA 62.246 62.246 63.395 -1.149 RESID 84 (T): CB 68.463 68.463 68.984 -0.521 RESID 84 (T): H 8.380 8.380 8.616 -0.236 RESID 85 (V): N 120.684 120.684 127.581 -6.897 RESID 85 (V): HA 4.786 4.786 4.442 0.344 RESID 85 (V): CA 57.719 57.719 60.037 -2.318 RESID 85 (V): CB 35.000 35.000 34.960 0.040 RESID 85 (V): H 8.678 8.678 8.568 0.110 RESID 86 (V): N 116.897 116.897 127.726 -10.829 RESID 86 (V): HA 4.583 4.583 5.108 -0.525 RESID 86 (V): CA 60.546 60.546 58.766 1.780 RESID 86 (V): CB 34.700 34.700 35.620 -0.920 RESID 86 (V): H 8.926 8.926 9.007 -0.081 RESID 87 (A): N 127.774 127.774 130.475 -2.701 RESID 87 (A): HA 4.357 4.357 4.480 -0.123 RESID 87 (A): CA 53.527 53.527 52.466 1.061 RESID 87 (A): CB 19.248 19.248 19.919 -0.671 RESID 87 (A): H 8.508 8.508 8.496 0.012 RESID 88 (L): N 122.162 122.162 119.559 2.603 RESID 88 (L): HA 4.565 4.565 4.693 -0.128 RESID 88 (L): CA 55.019 55.019 55.493 -0.474 RESID 88 (L): CB 42.700 42.700 42.644 0.056 RESID 88 (L): H 9.104 9.104 8.950 0.154 RESID 89 (V): N 112.263 112.263 112.655 -0.392 RESID 89 (V): HA 4.532 4.532 4.430 0.102 RESID 89 (V): CA 58.446 58.446 59.745 -1.298 RESID 89 (V): CB 36.300 36.300 35.122 1.178 RESID 89 (V): H 7.444 7.444 7.517 -0.073 RESID 90 (K): N 118.799 118.799 121.901 -3.102 RESID 90 (K): HA 4.582 4.582 4.213 0.369 RESID 90 (K): CA 56.946 56.946 57.059 -0.113 RESID 90 (K): CB 32.573 32.573 31.218 1.355 RESID 90 (K): H 8.198 8.198 8.354 -0.156 RESID 91 (L): N 124.814 124.814 126.059 -1.245 RESID 91 (L): HA 4.750 4.750 4.776 -0.026 RESID 91 (L): CA 54.132 54.132 54.273 -0.141 RESID 91 (L): CB 46.400 46.400 46.533 -0.133 RESID 91 (L): H 8.351 8.351 8.287 0.064 RESID 92 (H): N 121.971 121.971 123.267 -1.296 RESID 92 (H): HA 5.112 5.112 4.822 0.290 RESID 92 (H): CA 55.553 55.553 55.835 -0.282 RESID 92 (H): CB 30.227 30.227 30.271 -0.044 RESID 92 (H): H 8.555 8.555 8.622 -0.067 RESID 93 (T): N 119.332 119.332 117.458 1.874 RESID 93 (T): HA 4.492 4.492 4.515 -0.023 RESID 93 (T): CA 59.546 59.546 59.973 -0.427 RESID 93 (T): CB 69.472 69.472 70.071 -0.599 RESID 93 (T): H 8.182 8.182 7.945 0.237 RESID 94 (D): N 121.861 121.861 124.550 -2.689 RESID 94 (D): HA 4.979 4.979 5.143 -0.164 RESID 94 (D): CA 53.673 53.673 52.462 1.211 RESID 94 (D): CB 41.027 41.027 40.759 0.268 RESID 94 (D): H 8.133 8.133 8.341 -0.208 RESID 95 (A): N 125.785 125.785 125.679 0.106 RESID 95 (A): HA 5.153 5.153 4.569 0.584 RESID 95 (A): CA 50.916 50.916 51.161 -0.245 RESID 95 (A): CB 24.090 24.090 21.055 3.035 RESID 95 (A): H 7.992 7.992 7.815 0.177 RESID 96 (L): N 120.726 120.726 125.512 -4.786 RESID 96 (L): HA 5.311 5.311 4.471 0.840 RESID 96 (L): CA 53.416 53.416 53.992 -0.576 RESID 96 (L): CB 46.000 46.000 42.108 3.893 RESID 96 (L): H 8.661 8.661 8.535 0.126 RESID 97 (H): N 121.175 121.175 125.668 -4.493 RESID 97 (H): HA 4.269 4.269 4.362 -0.093 RESID 97 (H): CA 58.316 58.316 56.816 1.500 RESID 97 (H): CB 30.973 30.973 30.841 0.132 RESID 97 (H): H 8.725 8.725 8.070 0.655 RESID 98 (A): N 126.618 126.618 129.963 -3.345 RESID 98 (A): HA 3.759 3.759 4.333 -0.574 RESID 98 (A): CA 56.672 56.672 53.995 2.676 RESID 98 (A): CB 19.377 19.377 19.248 0.129 RESID 98 (A): H 8.260 8.260 8.623 -0.363 RESID 99 (T): N 107.369 107.369 112.105 -4.736 RESID 99 (T): HA 4.584 4.584 4.135 0.449 RESID 99 (T): CA 61.872 61.872 63.291 -1.419 RESID 99 (T): CB 70.442 70.442 69.230 1.212 RESID 99 (T): H 10.304 10.304 8.169 2.135 RESID 100 (R): N 124.395 124.395 119.781 4.614 RESID 100 (R): HA 4.567 4.567 4.441 0.126 RESID 100 (R): CA 55.246 55.246 54.681 0.565 RESID 100 (R): CB 32.673 32.673 31.349 1.324 RESID 100 (R): H 9.037 9.037 7.842 1.195 RESID 101 (D): N 124.596 124.596 121.463 3.133 RESID 101 (D): HA 4.733 4.733 4.805 -0.072 RESID 101 (D): CA 52.916 52.916 54.100 -1.184 RESID 101 (D): CB 38.097 38.097 40.699 -2.602 RESID 101 (D): H 8.898 8.898 8.449 0.449 RESID 102 (E): N 121.916 121.916 121.405 0.511 RESID 102 (E): HA 4.918 4.918 4.687 0.231 RESID 102 (E): CA 52.546 52.546 54.468 -1.922 RESID 102 (E): CB 33.062 33.062 32.909 0.153 RESID 102 (E): H 7.876 7.876 8.353 -0.477 RESID 103 (P): HA 5.099 5.099 4.470 0.629 RESID 103 (P): CA 62.689 62.689 62.344 0.345 RESID 103 (P): CB 33.140 33.140 32.744 0.396 RESID 104 (V): N 118.661 118.661 118.347 0.314 RESID 104 (V): HA 4.403 4.403 4.165 0.238 RESID 104 (V): CA 61.216 61.216 61.070 0.146 RESID 104 (V): CB 35.543 35.543 34.665 0.878 RESID 104 (V): H 8.362 8.362 7.635 0.727 RESID 105 (A): N 126.902 126.902 128.419 -1.517 RESID 105 (A): HA 5.170 5.170 4.524 0.646 RESID 105 (A): CA 51.622 51.622 52.155 -0.533 RESID 105 (A): CB 21.017 21.017 21.148 -0.131 RESID 105 (A): H 8.726 8.726 8.347 0.379 RESID 106 (F): N 119.156 119.156 114.675 4.481 RESID 106 (F): HA 5.236 5.236 4.516 0.720 RESID 106 (F): CA 56.646 56.646 55.249 1.397 RESID 106 (F): CB 41.300 41.300 40.628 0.672 RESID 106 (F): H 7.597 7.597 6.896 0.701 RESID 107 (V): N 120.344 120.344 118.825 1.519 RESID 107 (V): HA 4.219 4.219 4.332 -0.113 RESID 107 (V): CA 59.546 59.546 60.035 -0.489 RESID 107 (V): CB 35.200 35.200 33.362 1.838 RESID 107 (V): H 8.267 8.267 8.694 -0.427 RESID 108 (L): N 121.820 121.820 122.032 -0.212 RESID 108 (L): HA 4.429 4.429 4.904 -0.474 RESID 108 (L): CA 51.866 51.866 51.350 0.516 RESID 108 (L): CB 41.100 41.100 43.598 -2.498 RESID 108 (L): H 7.737 7.737 8.384 -0.647 RESID 109 (P): HA 3.711 3.711 4.453 -0.742 RESID 109 (P): CA 63.672 63.672 63.449 0.223 RESID 109 (P): CB 31.073 31.073 30.355 0.718 RESID 110 (G): N 112.032 112.032 112.564 -0.532 RESID 110 (G): CA 44.843 44.843 45.120 -0.277 RESID 110 (G): H 9.026 9.026 8.311 0.715 RESID 111 (T): N 119.141 119.141 119.148 -0.007 RESID 111 (T): HA 4.330 4.330 4.520 -0.190 RESID 111 (T): CA 63.346 63.346 61.591 1.755 RESID 111 (T): CB 69.512 69.512 70.424 -0.912 RESID 111 (T): H 8.039 8.039 7.808 0.231 RESID 112 (A): N 131.125 131.125 129.098 2.027 RESID 112 (A): HA 5.707 5.707 4.625 1.082 RESID 112 (A): CA 50.312 50.312 51.235 -0.923 RESID 112 (A): CB 19.922 19.922 19.716 0.206 RESID 112 (A): H 8.900 8.900 8.556 0.344 RESID 113 (F): N 116.476 116.476 121.472 -4.996 RESID 113 (F): HA 4.658 4.658 4.893 -0.235 RESID 113 (F): CA 56.672 56.672 55.398 1.274 RESID 113 (F): CB 38.393 38.393 41.730 -3.337 RESID 113 (F): H 9.220 9.220 8.717 0.503 RESID 114 (R): N 117.116 117.116 123.019 -5.903 RESID 114 (R): HA 5.640 5.640 5.145 0.495 RESID 114 (R): CA 55.070 55.070 55.539 -0.469 RESID 114 (R): CB 34.900 34.900 31.241 3.659 RESID 114 (R): H 9.145 9.145 8.482 0.663 RESID 115 (V): N 113.755 113.755 117.194 -3.439 RESID 115 (V): HA 4.853 4.853 4.631 0.222 RESID 115 (V): CA 58.772 58.772 59.626 -0.854 RESID 115 (V): CB 37.500 37.500 35.502 1.998 RESID 115 (V): H 8.441 8.441 8.623 -0.182 RESID 116 (S): N 115.947 115.947 114.581 1.366 RESID 116 (S): HA 4.530 4.530 4.494 0.036 RESID 116 (S): CA 58.168 58.168 57.887 0.281 RESID 116 (S): CB 64.399 64.399 64.241 0.158 RESID 116 (S): H 8.723 8.723 8.485 0.238 RESID 117 (A): N 123.625 123.625 127.356 -3.731 RESID 117 (A): HA 3.980 3.980 4.100 -0.120 RESID 117 (A): CA 55.772 55.772 54.746 1.026 RESID 117 (A): CB 18.110 18.110 18.724 -0.614 RESID 117 (A): H 9.143 9.143 9.061 0.082 RESID 118 (G): N 106.332 106.332 106.960 -0.628 RESID 118 (G): CA 46.900 46.900 46.378 0.522 RESID 118 (G): H 8.937 8.937 7.677 1.260 RESID 119 (V): N 124.965 124.965 123.487 1.478 RESID 119 (V): HA 3.843 3.843 3.801 0.042 RESID 119 (V): CA 65.816 65.816 63.754 2.062 RESID 119 (V): CB 31.967 31.967 31.235 0.732 RESID 119 (V): H 7.376 7.376 7.655 -0.279 RESID 120 (A): N 122.605 122.605 121.479 1.126 RESID 120 (A): HA 3.672 3.672 3.914 -0.242 RESID 120 (A): CA 55.472 55.472 55.286 0.186 RESID 120 (A): CB 18.454 18.454 17.871 0.583 RESID 120 (A): H 8.805 8.805 8.065 0.740 RESID 121 (A): N 119.852 119.852 120.265 -0.413 RESID 121 (A): HA 4.088 4.088 3.992 0.096 RESID 121 (A): CA 54.946 54.946 54.950 -0.004 RESID 121 (A): CB 17.678 17.678 18.206 -0.528 RESID 121 (A): H 7.976 7.976 7.872 0.104 RESID 122 (E): N 118.977 118.977 118.276 0.701 RESID 122 (E): HA 4.146 4.146 4.116 0.030 RESID 122 (E): CA 59.272 59.272 59.093 0.179 RESID 122 (E): CB 29.700 29.700 29.675 0.025 RESID 122 (E): H 7.369 7.369 7.715 -0.346 RESID 123 (M): N 116.735 116.735 117.836 -1.101 RESID 123 (M): HA 3.941 3.941 4.223 -0.282 RESID 123 (M): CA 60.416 60.416 58.240 2.176 RESID 123 (M): CB 33.973 33.973 31.723 2.250 RESID 123 (M): H 8.794 8.794 8.145 0.649 RESID 124 (T): N 112.866 112.866 110.447 2.419 RESID 124 (T): HA 4.605 4.605 4.419 0.186 RESID 124 (T): CA 64.742 64.742 65.416 -0.674 RESID 124 (T): CB 68.392 68.392 68.654 -0.262 RESID 124 (T): H 8.622 8.622 8.310 0.312 RESID 125 (E): N 125.722 125.722 120.633 5.089 RESID 125 (E): HA 4.143 4.143 4.180 -0.037 RESID 125 (E): CA 59.639 59.639 58.112 1.527 RESID 125 (E): H 8.054 8.054 7.587 0.467 RESID 126 (R): N 114.393 114.393 116.843 -2.450 RESID 126 (R): HA 4.373 4.373 4.362 0.011 RESID 126 (R): CA 56.472 56.472 56.503 -0.031 RESID 126 (R): CB 31.800 31.800 30.873 0.927 RESID 126 (R): H 7.703 7.703 8.120 -0.417 RESID 127 (G): N 107.070 107.070 106.939 0.131 RESID 127 (G): CA 46.200 46.200 45.990 0.209 RESID 127 (G): H 7.759 7.759 7.729 0.030 RESID 128 (L): N 116.338 116.338 119.128 -2.790 RESID 128 (L): HA 4.371 4.371 4.403 -0.032 RESID 128 (L): CA 55.572 55.572 55.728 -0.156 RESID 128 (L): CB 42.427 42.427 42.357 0.070 RESID 128 (L): H 8.293 8.293 7.653 0.640 RESID 129 (A): N 116.379 116.379 118.145 -1.766 RESID 129 (A): HA 5.130 5.130 4.955 0.175 RESID 129 (A): CA 50.142 50.142 51.035 -0.894 RESID 129 (A): CB 23.308 23.308 22.459 0.849 RESID 129 (A): H 7.351 7.351 7.362 -0.011 RESID 130 (R): N 115.969 115.969 120.444 -4.475 RESID 130 (R): HA 4.922 4.922 4.871 0.051 RESID 130 (R): CA 53.189 53.189 54.628 -1.439 RESID 130 (R): CB 33.453 33.453 34.617 -1.164 RESID 130 (R): H 8.771 8.771 8.908 -0.137 RESID 131 (M): N 120.973 120.973 123.197 -2.224 RESID 131 (M): HA 4.415 4.415 4.425 -0.010 RESID 131 (M): CA 55.677 55.677 56.715 -1.038 RESID 131 (M): CB 31.527 31.527 32.431 -0.904 RESID 131 (M): H 8.910 8.910 8.689 0.221 N HA C CA CB H RESID 74 (T): -0.708 -0.119 ----- -0.388 -0.733 0.285 RESID 75 (V): 2.054 0.291 ----- -0.454 1.867 0.230 RESID 76 (I): 5.753 -0.110 ----- 1.214 -0.912 0.638 RESID 77 (L): -0.492 0.079 ----- -0.181 0.840 -0.087 RESID 78 (D): -4.512 -0.114 ----- 0.033 -0.139 -0.098 RESID 79 (T): 1.900 -0.396 ----- 0.782 -2.050 0.258 RESID 80 (S): 1.705 0.198 ----- 0.608 0.385 -0.184 RESID 81 (E): 0.448 -0.075 ----- 0.041 -0.300 -0.204 RESID 82 (L): -1.489 -0.143 ----- 0.127 0.637 -0.421 RESID 83 (V): 1.425 -0.158 ----- -0.050 0.775 0.161 RESID 84 (T): -4.934 0.620 ----- -1.149 -0.521 -0.236 RESID 85 (V): -6.897 0.344 ----- -2.318 0.040 0.110 RESID 86 (V): -10.829 -0.525 ----- 1.780 -0.920 -0.081 RESID 87 (A): -2.701 -0.123 ----- 1.061 -0.671 0.012 RESID 88 (L): 2.603 -0.128 ----- -0.474 0.056 0.154 RESID 89 (V): -0.392 0.102 ----- -1.298 1.178 -0.073 RESID 90 (K): -3.102 0.369 ----- -0.113 1.355 -0.156 RESID 91 (L): -1.245 -0.026 ----- -0.141 -0.133 0.064 RESID 92 (H): -1.296 0.290 ----- -0.282 -0.044 -0.067 RESID 93 (T): 1.874 -0.023 ----- -0.427 -0.599 0.237 RESID 94 (D): -2.689 -0.164 ----- 1.211 0.268 -0.208 RESID 95 (A): 0.106 0.584 ----- -0.245 3.035 0.177 RESID 96 (L): -4.786 0.840 ----- -0.576 3.893 0.126 RESID 97 (H): -4.493 -0.093 ----- 1.500 0.132 0.655 RESID 98 (A): -3.345 -0.574 ----- 2.676 0.129 -0.363 RESID 99 (T): -4.736 0.449 ----- -1.419 1.212 2.135 RESID 100 (R): 4.614 0.126 ----- 0.565 1.324 1.195 RESID 101 (D): 3.133 -0.072 ----- -1.184 -2.602 0.449 RESID 102 (E): 0.511 0.231 ----- -1.922 0.153 -0.477 RESID 103 (P): ----- 0.629 ----- 0.345 0.396 ----- RESID 104 (V): 0.314 0.238 ----- 0.146 0.878 0.727 RESID 105 (A): -1.517 0.646 ----- -0.533 -0.131 0.379 RESID 106 (F): 4.481 0.720 ----- 1.397 0.672 0.701 RESID 107 (V): 1.519 -0.113 ----- -0.489 1.838 -0.427 RESID 108 (L): -0.212 -0.474 ----- 0.516 -2.498 -0.647 RESID 109 (P): ----- -0.742 ----- 0.223 0.718 ----- RESID 110 (G): -0.532 ----- ----- -0.277 ----- 0.715 RESID 111 (T): -0.007 -0.190 ----- 1.755 -0.912 0.231 RESID 112 (A): 2.027 1.082 ----- -0.923 0.206 0.344 RESID 113 (F): -4.996 -0.235 ----- 1.274 -3.337 0.503 RESID 114 (R): -5.903 0.495 ----- -0.469 3.659 0.663 RESID 115 (V): -3.439 0.222 ----- -0.854 1.998 -0.182 RESID 116 (S): 1.366 0.036 ----- 0.281 0.158 0.238 RESID 117 (A): -3.731 -0.120 ----- 1.026 -0.614 0.082 RESID 118 (G): -0.628 ----- ----- 0.522 ----- 1.260 RESID 119 (V): 1.478 0.042 ----- 2.062 0.732 -0.279 RESID 120 (A): 1.126 -0.242 ----- 0.186 0.583 0.740 RESID 121 (A): -0.413 0.096 ----- -0.004 -0.528 0.104 RESID 122 (E): 0.701 0.030 ----- 0.179 0.025 -0.346 RESID 123 (M): -1.101 -0.282 ----- 2.176 2.250 0.649 RESID 124 (T): 2.419 0.186 ----- -0.674 -0.262 0.312 RESID 125 (E): 5.089 -0.037 ----- 1.527 ----- 0.467 RESID 126 (R): -2.450 0.011 ----- -0.031 0.927 -0.417 RESID 127 (G): 0.131 ----- ----- 0.209 ----- 0.030 RESID 128 (L): -2.790 -0.032 ----- -0.156 0.070 0.640 RESID 129 (A): -1.766 0.175 ----- -0.894 0.849 -0.011 RESID 130 (R): -4.475 0.051 ----- -1.439 -1.164 -0.137 RESID 131 (M): -2.224 -0.010 ----- -1.038 -0.904 0.221 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 57 Average Difference: 0.800 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 62 Average Difference: -0.079 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 59 Average Difference: -0.082 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 55 Average Difference: -0.223 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 57 Average Difference: -0.189 +/- 0.484 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.243 2.486 RESID 73 (D): HA 4.620 4.620 4.654 -0.034 RESID 73 (D): CA 54.246 54.246 54.544 -0.298 RESID 73 (D): CB 41.077 41.077 41.915 -0.838 RESID 73 (D): H 8.508 8.508 8.519 -0.011 RESID 74 (T): N 114.613 114.613 115.513 -0.900 RESID 74 (T): HA 4.328 4.328 4.406 -0.078 RESID 74 (T): CA 62.046 62.046 62.571 -0.525 RESID 74 (T): CB 69.779 69.779 71.226 -1.447 RESID 74 (T): H 8.047 8.047 7.947 0.100 RESID 75 (V): N 123.803 123.803 121.164 2.639 RESID 75 (V): HA 4.123 4.123 3.816 0.307 RESID 75 (V): CA 62.272 62.272 62.869 -0.597 RESID 75 (V): CB 32.873 32.873 30.899 1.974 RESID 75 (V): H 8.225 8.225 8.033 0.192 RESID 76 (I): N 126.050 126.050 121.563 4.487 RESID 76 (I): HA 4.172 4.172 4.358 -0.186 RESID 76 (I): CA 60.469 60.469 59.301 1.168 RESID 76 (I): CB 38.570 38.570 39.371 -0.801 RESID 76 (I): H 8.349 8.349 7.664 0.685 RESID 77 (L): N 127.505 127.505 128.428 -0.923 RESID 77 (L): HA 4.374 4.374 4.367 0.007 RESID 77 (L): CA 55.042 55.042 55.435 -0.393 RESID 77 (L): CB 42.700 42.700 41.260 1.440 RESID 77 (L): H 8.408 8.408 8.532 -0.124 RESID 78 (D): N 122.422 122.422 124.699 -2.277 RESID 78 (D): HA 4.809 4.809 4.873 -0.064 RESID 78 (D): CA 53.746 53.746 54.277 -0.531 RESID 78 (D): CB 41.327 41.327 41.670 -0.343 RESID 78 (D): H 8.468 8.468 8.726 -0.258 RESID 79 (T): N 115.682 115.682 111.316 4.366 RESID 79 (T): HA 4.237 4.237 4.536 -0.299 RESID 79 (T): CA 62.272 62.272 60.805 1.467 RESID 79 (T): CB 68.766 68.766 70.595 -1.829 RESID 79 (T): H 8.447 8.447 7.565 0.882 RESID 80 (S): N 118.485 118.485 115.920 2.565 RESID 80 (S): HA 4.349 4.349 4.642 -0.293 RESID 80 (S): CA 60.346 60.346 58.570 1.776 RESID 80 (S): CB 63.372 63.372 63.234 0.138 RESID 80 (S): H 8.521 8.521 8.388 0.133 RESID 81 (E): N 121.082 121.082 123.670 -2.588 RESID 81 (E): HA 4.399 4.399 4.606 -0.207 RESID 81 (E): CA 55.946 55.946 55.879 0.067 RESID 81 (E): CB 30.073 30.073 30.076 -0.003 RESID 81 (E): H 8.192 8.192 8.608 -0.416 RESID 82 (L): N 120.855 120.855 123.088 -2.233 RESID 82 (L): HA 4.486 4.486 4.359 0.127 RESID 82 (L): CA 54.319 54.319 55.718 -1.399 RESID 82 (L): CB 43.302 43.302 42.788 0.514 RESID 82 (L): H 7.804 7.804 8.317 -0.513 RESID 83 (V): N 119.700 119.700 119.348 0.352 RESID 83 (V): HA 4.429 4.429 4.551 -0.122 RESID 83 (V): CA 60.069 60.069 60.186 -0.117 RESID 83 (V): CB 34.830 34.830 34.843 -0.013 RESID 83 (V): H 9.270 9.270 9.023 0.247 RESID 84 (T): N 118.866 118.866 123.337 -4.471 RESID 84 (T): HA 4.838 4.838 4.506 0.332 RESID 84 (T): CA 62.246 62.246 62.690 -0.444 RESID 84 (T): CB 68.463 68.463 69.192 -0.729 RESID 84 (T): H 8.380 8.380 8.593 -0.213 RESID 85 (V): N 120.684 120.684 127.483 -6.799 RESID 85 (V): HA 4.786 4.786 4.257 0.529 RESID 85 (V): CA 57.719 57.719 60.976 -3.257 RESID 85 (V): CB 35.000 35.000 35.356 -0.356 RESID 85 (V): H 8.678 8.678 8.303 0.375 RESID 86 (V): N 116.897 116.897 126.361 -9.464 RESID 86 (V): HA 4.583 4.583 4.998 -0.415 RESID 86 (V): CA 60.546 60.546 58.548 1.998 RESID 86 (V): CB 34.700 34.700 35.289 -0.589 RESID 86 (V): H 8.926 8.926 8.688 0.238 RESID 87 (A): N 127.774 127.774 130.186 -2.412 RESID 87 (A): HA 4.357 4.357 4.526 -0.169 RESID 87 (A): CA 53.527 53.527 52.254 1.273 RESID 87 (A): CB 19.248 19.248 19.730 -0.482 RESID 87 (A): H 8.508 8.508 8.523 -0.015 RESID 88 (L): N 122.162 122.162 123.326 -1.164 RESID 88 (L): HA 4.565 4.565 4.501 0.064 RESID 88 (L): CA 55.019 55.019 56.528 -1.509 RESID 88 (L): CB 42.700 42.700 42.452 0.248 RESID 88 (L): H 9.104 9.104 8.774 0.330 RESID 89 (V): N 112.263 112.263 112.243 0.020 RESID 89 (V): HA 4.532 4.532 4.474 0.058 RESID 89 (V): CA 58.446 58.446 59.696 -1.250 RESID 89 (V): CB 36.300 36.300 34.952 1.348 RESID 89 (V): H 7.444 7.444 7.554 -0.110 RESID 90 (K): N 118.799 118.799 122.198 -3.399 RESID 90 (K): HA 4.582 4.582 4.198 0.384 RESID 90 (K): CA 56.946 56.946 56.974 -0.028 RESID 90 (K): CB 32.573 32.573 31.188 1.385 RESID 90 (K): H 8.198 8.198 8.362 -0.164 RESID 91 (L): N 124.814 124.814 125.679 -0.865 RESID 91 (L): HA 4.750 4.750 4.784 -0.034 RESID 91 (L): CA 54.132 54.132 54.638 -0.506 RESID 91 (L): CB 46.400 46.400 46.563 -0.163 RESID 91 (L): H 8.351 8.351 7.877 0.474 RESID 92 (H): N 121.971 121.971 123.677 -1.706 RESID 92 (H): HA 5.112 5.112 4.852 0.260 RESID 92 (H): CA 55.553 55.553 55.476 0.077 RESID 92 (H): CB 30.227 30.227 30.316 -0.089 RESID 92 (H): H 8.555 8.555 8.597 -0.042 RESID 93 (T): N 119.332 119.332 117.501 1.831 RESID 93 (T): HA 4.492 4.492 4.444 0.048 RESID 93 (T): CA 59.546 59.546 60.456 -0.910 RESID 93 (T): CB 69.472 69.472 70.845 -1.373 RESID 93 (T): H 8.182 8.182 7.957 0.225 RESID 94 (D): N 121.861 121.861 128.513 -6.652 RESID 94 (D): HA 4.979 4.979 5.082 -0.103 RESID 94 (D): CA 53.673 53.673 53.084 0.589 RESID 94 (D): CB 41.027 41.027 41.089 -0.062 RESID 94 (D): H 8.133 8.133 8.509 -0.376 RESID 95 (A): N 125.785 125.785 127.877 -2.092 RESID 95 (A): HA 5.153 5.153 4.684 0.469 RESID 95 (A): CA 50.916 50.916 50.954 -0.038 RESID 95 (A): CB 24.090 24.090 21.845 2.245 RESID 95 (A): H 7.992 7.992 8.505 -0.513 RESID 96 (L): N 120.726 120.726 124.719 -3.993 RESID 96 (L): HA 5.311 5.311 4.544 0.767 RESID 96 (L): CA 53.416 53.416 53.203 0.213 RESID 96 (L): CB 46.000 46.000 42.568 3.432 RESID 96 (L): H 8.661 8.661 8.589 0.072 RESID 97 (H): N 121.175 121.175 126.153 -4.978 RESID 97 (H): HA 4.269 4.269 4.350 -0.081 RESID 97 (H): CA 58.316 58.316 56.875 1.441 RESID 97 (H): CB 30.973 30.973 30.912 0.061 RESID 97 (H): H 8.725 8.725 8.425 0.300 RESID 98 (A): N 126.618 126.618 129.856 -3.238 RESID 98 (A): HA 3.759 3.759 4.295 -0.536 RESID 98 (A): CA 56.672 56.672 54.122 2.550 RESID 98 (A): CB 19.377 19.377 19.296 0.081 RESID 98 (A): H 8.260 8.260 8.603 -0.343 RESID 99 (T): N 107.369 107.369 112.047 -4.678 RESID 99 (T): HA 4.584 4.584 4.178 0.406 RESID 99 (T): CA 61.872 61.872 63.865 -1.993 RESID 99 (T): CB 70.442 70.442 69.053 1.389 RESID 99 (T): H 10.304 10.304 8.252 2.052 RESID 100 (R): N 124.395 124.395 120.289 4.106 RESID 100 (R): HA 4.567 4.567 4.491 0.076 RESID 100 (R): CA 55.246 55.246 54.799 0.447 RESID 100 (R): CB 32.673 32.673 31.463 1.210 RESID 100 (R): H 9.037 9.037 7.831 1.206 RESID 101 (D): N 124.596 124.596 121.417 3.179 RESID 101 (D): HA 4.733 4.733 4.805 -0.072 RESID 101 (D): CA 52.916 52.916 54.077 -1.161 RESID 101 (D): CB 38.097 38.097 40.672 -2.575 RESID 101 (D): H 8.898 8.898 8.452 0.446 RESID 102 (E): N 121.916 121.916 121.270 0.646 RESID 102 (E): HA 4.918 4.918 4.687 0.231 RESID 102 (E): CA 52.546 52.546 54.495 -1.949 RESID 102 (E): CB 33.062 33.062 32.909 0.153 RESID 102 (E): H 7.876 7.876 8.348 -0.472 RESID 103 (P): HA 5.099 5.099 4.485 0.614 RESID 103 (P): CA 62.689 62.689 62.456 0.233 RESID 103 (P): CB 33.140 33.140 32.667 0.473 RESID 104 (V): N 118.661 118.661 119.441 -0.780 RESID 104 (V): HA 4.403 4.403 4.173 0.230 RESID 104 (V): CA 61.216 61.216 61.235 -0.019 RESID 104 (V): CB 35.543 35.543 33.907 1.636 RESID 104 (V): H 8.362 8.362 8.209 0.153 RESID 105 (A): N 126.902 126.902 128.840 -1.938 RESID 105 (A): HA 5.170 5.170 4.602 0.568 RESID 105 (A): CA 51.622 51.622 52.083 -0.461 RESID 105 (A): CB 21.017 21.017 21.198 -0.180 RESID 105 (A): H 8.726 8.726 8.448 0.278 RESID 106 (F): N 119.156 119.156 113.503 5.653 RESID 106 (F): HA 5.236 5.236 4.468 0.768 RESID 106 (F): CA 56.646 56.646 55.270 1.376 RESID 106 (F): CB 41.300 41.300 40.090 1.210 RESID 106 (F): H 7.597 7.597 6.950 0.647 RESID 107 (V): N 120.344 120.344 118.203 2.141 RESID 107 (V): HA 4.219 4.219 4.307 -0.088 RESID 107 (V): CA 59.546 59.546 59.689 -0.143 RESID 107 (V): CB 35.200 35.200 34.165 1.035 RESID 107 (V): H 8.267 8.267 8.365 -0.098 RESID 108 (L): N 121.820 121.820 120.634 1.186 RESID 108 (L): HA 4.429 4.429 4.877 -0.448 RESID 108 (L): CA 51.866 51.866 51.932 -0.066 RESID 108 (L): CB 41.100 41.100 43.345 -2.245 RESID 108 (L): H 7.737 7.737 8.395 -0.658 RESID 109 (P): HA 3.711 3.711 4.557 -0.846 RESID 109 (P): CA 63.672 63.672 63.509 0.163 RESID 109 (P): CB 31.073 31.073 30.418 0.655 RESID 110 (G): N 112.032 112.032 112.008 0.024 RESID 110 (G): CA 44.843 44.843 45.176 -0.333 RESID 110 (G): H 9.026 9.026 8.311 0.715 RESID 111 (T): N 119.141 119.141 119.555 -0.414 RESID 111 (T): HA 4.330 4.330 4.513 -0.183 RESID 111 (T): CA 63.346 63.346 62.724 0.622 RESID 111 (T): CB 69.512 69.512 70.338 -0.826 RESID 111 (T): H 8.039 8.039 7.948 0.091 RESID 112 (A): N 131.125 131.125 128.978 2.147 RESID 112 (A): HA 5.707 5.707 4.560 1.147 RESID 112 (A): CA 50.312 50.312 51.108 -0.796 RESID 112 (A): CB 19.922 19.922 19.466 0.456 RESID 112 (A): H 8.900 8.900 8.614 0.286 RESID 113 (F): N 116.476 116.476 121.752 -5.276 RESID 113 (F): HA 4.658 4.658 4.875 -0.217 RESID 113 (F): CA 56.672 56.672 55.448 1.224 RESID 113 (F): CB 38.393 38.393 41.486 -3.092 RESID 113 (F): H 9.220 9.220 8.610 0.610 RESID 114 (R): N 117.116 117.116 124.575 -7.459 RESID 114 (R): HA 5.640 5.640 5.070 0.570 RESID 114 (R): CA 55.070 55.070 55.691 -0.621 RESID 114 (R): CB 34.900 34.900 30.821 4.079 RESID 114 (R): H 9.145 9.145 8.614 0.531 RESID 115 (V): N 113.755 113.755 117.799 -4.044 RESID 115 (V): HA 4.853 4.853 4.746 0.107 RESID 115 (V): CA 58.772 58.772 59.262 -0.490 RESID 115 (V): CB 37.500 37.500 35.232 2.268 RESID 115 (V): H 8.441 8.441 8.743 -0.302 RESID 116 (S): N 115.947 115.947 114.649 1.298 RESID 116 (S): HA 4.530 4.530 4.517 0.013 RESID 116 (S): CA 58.168 58.168 57.945 0.223 RESID 116 (S): CB 64.399 64.399 64.259 0.140 RESID 116 (S): H 8.723 8.723 8.467 0.256 RESID 117 (A): N 123.625 123.625 127.730 -4.105 RESID 117 (A): HA 3.980 3.980 4.072 -0.092 RESID 117 (A): CA 55.772 55.772 54.859 0.913 RESID 117 (A): CB 18.110 18.110 18.872 -0.762 RESID 117 (A): H 9.143 9.143 9.030 0.113 RESID 118 (G): N 106.332 106.332 106.679 -0.347 RESID 118 (G): CA 46.900 46.900 46.140 0.760 RESID 118 (G): H 8.937 8.937 7.670 1.267 RESID 119 (V): N 124.965 124.965 123.374 1.591 RESID 119 (V): HA 3.843 3.843 3.678 0.165 RESID 119 (V): CA 65.816 65.816 65.446 0.370 RESID 119 (V): CB 31.967 31.967 31.691 0.276 RESID 119 (V): H 7.376 7.376 7.682 -0.306 RESID 120 (A): N 122.605 122.605 121.259 1.346 RESID 120 (A): HA 3.672 3.672 3.890 -0.218 RESID 120 (A): CA 55.472 55.472 55.373 0.099 RESID 120 (A): CB 18.454 18.454 17.874 0.580 RESID 120 (A): H 8.805 8.805 8.119 0.686 RESID 121 (A): N 119.852 119.852 119.860 -0.008 RESID 121 (A): HA 4.088 4.088 4.014 0.074 RESID 121 (A): CA 54.946 54.946 54.943 0.003 RESID 121 (A): CB 17.678 17.678 18.242 -0.564 RESID 121 (A): H 7.976 7.976 7.827 0.149 RESID 122 (E): N 118.977 118.977 118.119 0.858 RESID 122 (E): HA 4.146 4.146 4.108 0.038 RESID 122 (E): CA 59.272 59.272 58.992 0.280 RESID 122 (E): CB 29.700 29.700 29.752 -0.052 RESID 122 (E): H 7.369 7.369 7.674 -0.305 RESID 123 (M): N 116.735 116.735 118.083 -1.348 RESID 123 (M): HA 3.941 3.941 4.207 -0.266 RESID 123 (M): CA 60.416 60.416 58.400 2.016 RESID 123 (M): CB 33.973 33.973 32.075 1.898 RESID 123 (M): H 8.794 8.794 8.388 0.406 RESID 124 (T): N 112.866 112.866 109.458 3.408 RESID 124 (T): HA 4.605 4.605 4.243 0.362 RESID 124 (T): CA 64.742 64.742 64.734 0.008 RESID 124 (T): CB 68.392 68.392 68.758 -0.366 RESID 124 (T): H 8.622 8.622 8.292 0.330 RESID 125 (E): N 125.722 125.722 120.288 5.434 RESID 125 (E): HA 4.143 4.143 4.156 -0.013 RESID 125 (E): CA 59.639 59.639 58.079 1.560 RESID 125 (E): H 8.054 8.054 7.634 0.420 RESID 126 (R): N 114.393 114.393 118.160 -3.767 RESID 126 (R): HA 4.373 4.373 4.263 0.110 RESID 126 (R): CA 56.472 56.472 56.711 -0.239 RESID 126 (R): CB 31.800 31.800 30.581 1.219 RESID 126 (R): H 7.703 7.703 7.682 0.021 RESID 127 (G): N 107.070 107.070 105.297 1.773 RESID 127 (G): CA 46.200 46.200 45.448 0.752 RESID 127 (G): H 7.759 7.759 8.180 -0.421 RESID 128 (L): N 116.338 116.338 117.980 -1.642 RESID 128 (L): HA 4.371 4.371 4.601 -0.230 RESID 128 (L): CA 55.572 55.572 54.939 0.633 RESID 128 (L): CB 42.427 42.427 43.005 -0.578 RESID 128 (L): H 8.293 8.293 7.686 0.607 RESID 129 (A): N 116.379 116.379 119.610 -3.231 RESID 129 (A): HA 5.130 5.130 4.926 0.204 RESID 129 (A): CA 50.142 50.142 50.850 -0.708 RESID 129 (A): CB 23.308 23.308 22.253 1.055 RESID 129 (A): H 7.351 7.351 7.448 -0.097 RESID 130 (R): N 115.969 115.969 120.918 -4.949 RESID 130 (R): HA 4.922 4.922 4.829 0.093 RESID 130 (R): CA 53.189 53.189 54.316 -1.127 RESID 130 (R): CB 33.453 33.453 33.499 -0.046 RESID 130 (R): H 8.771 8.771 9.070 -0.299 RESID 131 (M): N 120.973 120.973 124.986 -4.013 RESID 131 (M): HA 4.415 4.415 4.214 0.201 RESID 131 (M): CA 55.677 55.677 57.532 -1.855 RESID 131 (M): CB 31.527 31.527 32.159 -0.632 RESID 131 (M): H 8.910 8.910 8.791 0.119 N HA C CA CB H RESID 74 (T): -0.900 -0.078 ----- -0.525 -1.447 0.100 RESID 75 (V): 2.639 0.307 ----- -0.597 1.974 0.192 RESID 76 (I): 4.487 -0.186 ----- 1.168 -0.801 0.685 RESID 77 (L): -0.923 0.007 ----- -0.393 1.440 -0.124 RESID 78 (D): -2.277 -0.064 ----- -0.531 -0.343 -0.258 RESID 79 (T): 4.366 -0.299 ----- 1.467 -1.829 0.882 RESID 80 (S): 2.565 -0.293 ----- 1.776 0.138 0.133 RESID 81 (E): -2.588 -0.207 ----- 0.067 -0.003 -0.416 RESID 82 (L): -2.233 0.127 ----- -1.399 0.514 -0.513 RESID 83 (V): 0.352 -0.122 ----- -0.117 -0.013 0.247 RESID 84 (T): -4.471 0.332 ----- -0.444 -0.729 -0.213 RESID 85 (V): -6.799 0.529 ----- -3.257 -0.356 0.375 RESID 86 (V): -9.464 -0.415 ----- 1.998 -0.589 0.238 RESID 87 (A): -2.412 -0.169 ----- 1.273 -0.482 -0.015 RESID 88 (L): -1.164 0.064 ----- -1.509 0.248 0.330 RESID 89 (V): 0.020 0.058 ----- -1.250 1.348 -0.110 RESID 90 (K): -3.399 0.384 ----- -0.028 1.385 -0.164 RESID 91 (L): -0.865 -0.034 ----- -0.506 -0.163 0.474 RESID 92 (H): -1.706 0.260 ----- 0.077 -0.089 -0.042 RESID 93 (T): 1.831 0.048 ----- -0.910 -1.373 0.225 RESID 94 (D): -6.652 -0.103 ----- 0.589 -0.062 -0.376 RESID 95 (A): -2.092 0.469 ----- -0.038 2.245 -0.513 RESID 96 (L): -3.993 0.767 ----- 0.213 3.432 0.072 RESID 97 (H): -4.978 -0.081 ----- 1.441 0.061 0.300 RESID 98 (A): -3.238 -0.536 ----- 2.550 0.081 -0.343 RESID 99 (T): -4.678 0.406 ----- -1.993 1.389 2.052 RESID 100 (R): 4.106 0.076 ----- 0.447 1.210 1.206 RESID 101 (D): 3.179 -0.072 ----- -1.161 -2.575 0.446 RESID 102 (E): 0.646 0.231 ----- -1.949 0.153 -0.472 RESID 103 (P): ----- 0.614 ----- 0.233 0.473 ----- RESID 104 (V): -0.780 0.230 ----- -0.019 1.636 0.153 RESID 105 (A): -1.938 0.568 ----- -0.461 -0.180 0.278 RESID 106 (F): 5.653 0.768 ----- 1.376 1.210 0.647 RESID 107 (V): 2.141 -0.088 ----- -0.143 1.035 -0.098 RESID 108 (L): 1.186 -0.448 ----- -0.066 -2.245 -0.658 RESID 109 (P): ----- -0.846 ----- 0.163 0.655 ----- RESID 110 (G): 0.024 ----- ----- -0.333 ----- 0.715 RESID 111 (T): -0.414 -0.183 ----- 0.622 -0.826 0.091 RESID 112 (A): 2.147 1.147 ----- -0.796 0.456 0.286 RESID 113 (F): -5.276 -0.217 ----- 1.224 -3.092 0.610 RESID 114 (R): -7.459 0.570 ----- -0.621 4.079 0.531 RESID 115 (V): -4.044 0.107 ----- -0.490 2.268 -0.302 RESID 116 (S): 1.298 0.013 ----- 0.223 0.140 0.256 RESID 117 (A): -4.105 -0.092 ----- 0.913 -0.762 0.113 RESID 118 (G): -0.347 ----- ----- 0.760 ----- 1.267 RESID 119 (V): 1.591 0.165 ----- 0.370 0.276 -0.306 RESID 120 (A): 1.346 -0.218 ----- 0.099 0.580 0.686 RESID 121 (A): -0.008 0.074 ----- 0.003 -0.564 0.149 RESID 122 (E): 0.858 0.038 ----- 0.280 -0.052 -0.305 RESID 123 (M): -1.348 -0.266 ----- 2.016 1.898 0.406 RESID 124 (T): 3.408 0.362 ----- 0.008 -0.366 0.330 RESID 125 (E): 5.434 -0.013 ----- 1.560 ----- 0.420 RESID 126 (R): -3.767 0.110 ----- -0.239 1.219 0.021 RESID 127 (G): 1.773 ----- ----- 0.752 ----- -0.421 RESID 128 (L): -1.642 -0.230 ----- 0.633 -0.578 0.607 RESID 129 (A): -3.231 0.204 ----- -0.708 1.055 -0.097 RESID 130 (R): -4.949 0.093 ----- -1.127 -0.046 -0.299 RESID 131 (M): -4.013 0.201 ----- -1.855 -0.632 0.119 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 57 Average Difference: 0.958 +/- 3.382 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 62 Average Difference: -0.083 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 59 Average Difference: -0.009 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 55 Average Difference: -0.210 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 57 Average Difference: -0.168 +/- 0.490 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.279 2.450 RESID 73 (D): HA 4.620 4.620 4.637 -0.017 RESID 73 (D): CA 54.246 54.246 54.596 -0.350 RESID 73 (D): CB 41.077 41.077 41.629 -0.552 RESID 73 (D): H 8.508 8.508 8.614 -0.106 RESID 74 (T): N 114.613 114.613 114.955 -0.342 RESID 74 (T): HA 4.328 4.328 4.415 -0.087 RESID 74 (T): CA 62.046 62.046 62.087 -0.042 RESID 74 (T): CB 69.779 69.779 71.243 -1.464 RESID 74 (T): H 8.047 8.047 7.902 0.145 RESID 75 (V): N 123.803 123.803 121.365 2.438 RESID 75 (V): HA 4.123 4.123 3.823 0.300 RESID 75 (V): CA 62.272 62.272 63.355 -1.083 RESID 75 (V): CB 32.873 32.873 31.094 1.779 RESID 75 (V): H 8.225 8.225 8.014 0.211 RESID 76 (I): N 126.050 126.050 122.909 3.141 RESID 76 (I): HA 4.172 4.172 4.380 -0.208 RESID 76 (I): CA 60.469 60.469 60.887 -0.418 RESID 76 (I): CB 38.570 38.570 38.882 -0.312 RESID 76 (I): H 8.349 8.349 7.686 0.663 RESID 77 (L): N 127.505 127.505 129.470 -1.965 RESID 77 (L): HA 4.374 4.374 4.670 -0.296 RESID 77 (L): CA 55.042 55.042 54.667 0.375 RESID 77 (L): CB 42.700 42.700 42.538 0.162 RESID 77 (L): H 8.408 8.408 8.398 0.010 RESID 78 (D): N 122.422 122.422 124.595 -2.173 RESID 78 (D): HA 4.809 4.809 4.859 -0.050 RESID 78 (D): CA 53.746 53.746 54.464 -0.718 RESID 78 (D): CB 41.327 41.327 42.766 -1.439 RESID 78 (D): H 8.468 8.468 8.397 0.071 RESID 79 (T): N 115.682 115.682 114.648 1.034 RESID 79 (T): HA 4.237 4.237 4.570 -0.333 RESID 79 (T): CA 62.272 62.272 61.175 1.097 RESID 79 (T): CB 68.766 68.766 69.439 -0.673 RESID 79 (T): H 8.447 8.447 8.097 0.350 RESID 80 (S): N 118.485 118.485 116.767 1.718 RESID 80 (S): HA 4.349 4.349 4.103 0.246 RESID 80 (S): CA 60.346 60.346 59.735 0.611 RESID 80 (S): CB 63.372 63.372 62.874 0.498 RESID 80 (S): H 8.521 8.521 8.045 0.476 RESID 81 (E): N 121.082 121.082 122.784 -1.702 RESID 81 (E): HA 4.399 4.399 4.470 -0.071 RESID 81 (E): CA 55.946 55.946 55.926 0.020 RESID 81 (E): CB 30.073 30.073 30.740 -0.667 RESID 81 (E): H 8.192 8.192 8.428 -0.236 RESID 82 (L): N 120.855 120.855 123.450 -2.595 RESID 82 (L): HA 4.486 4.486 4.586 -0.100 RESID 82 (L): CA 54.319 54.319 55.095 -0.776 RESID 82 (L): CB 43.302 43.302 42.275 1.027 RESID 82 (L): H 7.804 7.804 8.481 -0.677 RESID 83 (V): N 119.700 119.700 118.858 0.842 RESID 83 (V): HA 4.429 4.429 4.602 -0.173 RESID 83 (V): CA 60.069 60.069 60.080 -0.010 RESID 83 (V): CB 34.830 34.830 34.803 0.027 RESID 83 (V): H 9.270 9.270 8.956 0.315 RESID 84 (T): N 118.866 118.866 124.197 -5.331 RESID 84 (T): HA 4.838 4.838 4.489 0.349 RESID 84 (T): CA 62.246 62.246 62.989 -0.743 RESID 84 (T): CB 68.463 68.463 69.169 -0.706 RESID 84 (T): H 8.380 8.380 8.602 -0.222 RESID 85 (V): N 120.684 120.684 127.912 -7.228 RESID 85 (V): HA 4.786 4.786 4.355 0.431 RESID 85 (V): CA 57.719 57.719 60.230 -2.511 RESID 85 (V): CB 35.000 35.000 35.320 -0.320 RESID 85 (V): H 8.678 8.678 8.184 0.494 RESID 86 (V): N 116.897 116.897 128.504 -11.607 RESID 86 (V): HA 4.583 4.583 5.017 -0.434 RESID 86 (V): CA 60.546 60.546 58.650 1.896 RESID 86 (V): CB 34.700 34.700 35.477 -0.777 RESID 86 (V): H 8.926 8.926 8.984 -0.058 RESID 87 (A): N 127.774 127.774 130.222 -2.448 RESID 87 (A): HA 4.357 4.357 4.482 -0.125 RESID 87 (A): CA 53.527 53.527 52.490 1.037 RESID 87 (A): CB 19.248 19.248 19.765 -0.517 RESID 87 (A): H 8.508 8.508 8.494 0.014 RESID 88 (L): N 122.162 122.162 121.462 0.700 RESID 88 (L): HA 4.565 4.565 4.655 -0.090 RESID 88 (L): CA 55.019 55.019 55.866 -0.847 RESID 88 (L): CB 42.700 42.700 42.571 0.129 RESID 88 (L): H 9.104 9.104 8.938 0.166 RESID 89 (V): N 112.263 112.263 113.606 -1.343 RESID 89 (V): HA 4.532 4.532 4.476 0.056 RESID 89 (V): CA 58.446 58.446 59.305 -0.859 RESID 89 (V): CB 36.300 36.300 35.100 1.200 RESID 89 (V): H 7.444 7.444 7.587 -0.143 RESID 90 (K): N 118.799 118.799 122.192 -3.393 RESID 90 (K): HA 4.582 4.582 4.223 0.359 RESID 90 (K): CA 56.946 56.946 57.196 -0.250 RESID 90 (K): CB 32.573 32.573 31.016 1.557 RESID 90 (K): H 8.198 8.198 8.360 -0.162 RESID 91 (L): N 124.814 124.814 125.945 -1.131 RESID 91 (L): HA 4.750 4.750 4.792 -0.042 RESID 91 (L): CA 54.132 54.132 54.475 -0.343 RESID 91 (L): CB 46.400 46.400 46.547 -0.147 RESID 91 (L): H 8.351 8.351 7.877 0.474 RESID 92 (H): N 121.971 121.971 123.252 -1.281 RESID 92 (H): HA 5.112 5.112 4.813 0.299 RESID 92 (H): CA 55.553 55.553 55.272 0.281 RESID 92 (H): CB 30.227 30.227 30.483 -0.256 RESID 92 (H): H 8.555 8.555 8.630 -0.075 RESID 93 (T): N 119.332 119.332 117.475 1.857 RESID 93 (T): HA 4.492 4.492 4.462 0.030 RESID 93 (T): CA 59.546 59.546 60.561 -1.015 RESID 93 (T): CB 69.472 69.472 70.629 -1.157 RESID 93 (T): H 8.182 8.182 7.964 0.218 RESID 94 (D): N 121.861 121.861 126.794 -4.933 RESID 94 (D): HA 4.979 4.979 5.244 -0.265 RESID 94 (D): CA 53.673 53.673 53.443 0.230 RESID 94 (D): CB 41.027 41.027 41.128 -0.101 RESID 94 (D): H 8.133 8.133 8.501 -0.368 RESID 95 (A): N 125.785 125.785 126.626 -0.841 RESID 95 (A): HA 5.153 5.153 4.686 0.467 RESID 95 (A): CA 50.916 50.916 51.051 -0.135 RESID 95 (A): CB 24.090 24.090 21.368 2.722 RESID 95 (A): H 7.992 7.992 7.849 0.143 RESID 96 (L): N 120.726 120.726 124.735 -4.009 RESID 96 (L): HA 5.311 5.311 4.444 0.867 RESID 96 (L): CA 53.416 53.416 54.187 -0.771 RESID 96 (L): CB 46.000 46.000 44.092 1.908 RESID 96 (L): H 8.661 8.661 8.408 0.253 RESID 97 (H): N 121.175 121.175 123.451 -2.276 RESID 97 (H): HA 4.269 4.269 4.490 -0.221 RESID 97 (H): CA 58.316 58.316 56.291 2.025 RESID 97 (H): CB 30.973 30.973 30.960 0.013 RESID 97 (H): H 8.725 8.725 8.006 0.719 RESID 98 (A): N 126.618 126.618 129.478 -2.860 RESID 98 (A): HA 3.759 3.759 4.366 -0.607 RESID 98 (A): CA 56.672 56.672 53.754 2.918 RESID 98 (A): CB 19.377 19.377 19.248 0.129 RESID 98 (A): H 8.260 8.260 8.773 -0.513 RESID 99 (T): N 107.369 107.369 112.949 -5.580 RESID 99 (T): HA 4.584 4.584 4.180 0.404 RESID 99 (T): CA 61.872 61.872 63.354 -1.482 RESID 99 (T): CB 70.442 70.442 69.270 1.171 RESID 99 (T): H 10.304 10.304 8.272 2.032 RESID 100 (R): N 124.395 124.395 121.108 3.287 RESID 100 (R): HA 4.567 4.567 4.447 0.120 RESID 100 (R): CA 55.246 55.246 55.139 0.107 RESID 100 (R): CB 32.673 32.673 31.138 1.535 RESID 100 (R): H 9.037 9.037 7.672 1.365 RESID 101 (D): N 124.596 124.596 119.955 4.641 RESID 101 (D): HA 4.733 4.733 4.781 -0.048 RESID 101 (D): CA 52.916 52.916 53.868 -0.952 RESID 101 (D): CB 38.097 38.097 40.668 -2.571 RESID 101 (D): H 8.898 8.898 8.525 0.373 RESID 102 (E): N 121.916 121.916 122.057 -0.141 RESID 102 (E): HA 4.918 4.918 4.632 0.286 RESID 102 (E): CA 52.546 52.546 54.309 -1.763 RESID 102 (E): CB 33.062 33.062 32.258 0.804 RESID 102 (E): H 7.876 7.876 8.312 -0.436 RESID 103 (P): HA 5.099 5.099 4.447 0.652 RESID 103 (P): CA 62.689 62.689 62.428 0.261 RESID 103 (P): CB 33.140 33.140 32.633 0.507 RESID 104 (V): N 118.661 118.661 116.313 2.348 RESID 104 (V): HA 4.403 4.403 4.123 0.280 RESID 104 (V): CA 61.216 61.216 62.144 -0.928 RESID 104 (V): CB 35.543 35.543 34.738 0.805 RESID 104 (V): H 8.362 8.362 8.136 0.226 RESID 105 (A): N 126.902 126.902 128.749 -1.847 RESID 105 (A): HA 5.170 5.170 4.848 0.322 RESID 105 (A): CA 51.622 51.622 51.852 -0.230 RESID 105 (A): CB 21.017 21.017 20.859 0.158 RESID 105 (A): H 8.726 8.726 8.396 0.330 RESID 106 (F): N 119.156 119.156 114.367 4.789 RESID 106 (F): HA 5.236 5.236 4.456 0.780 RESID 106 (F): CA 56.646 56.646 55.879 0.767 RESID 106 (F): CB 41.300 41.300 40.657 0.643 RESID 106 (F): H 7.597 7.597 7.048 0.549 RESID 107 (V): N 120.344 120.344 118.762 1.582 RESID 107 (V): HA 4.219 4.219 4.292 -0.073 RESID 107 (V): CA 59.546 59.546 59.029 0.517 RESID 107 (V): CB 35.200 35.200 33.932 1.268 RESID 107 (V): H 8.267 8.267 8.451 -0.184 RESID 108 (L): N 121.820 121.820 121.111 0.709 RESID 108 (L): HA 4.429 4.429 4.874 -0.445 RESID 108 (L): CA 51.866 51.866 51.423 0.443 RESID 108 (L): CB 41.100 41.100 42.926 -1.826 RESID 108 (L): H 7.737 7.737 8.355 -0.618 RESID 109 (P): HA 3.711 3.711 4.520 -0.809 RESID 109 (P): CA 63.672 63.672 63.538 0.134 RESID 109 (P): CB 31.073 31.073 30.318 0.755 RESID 110 (G): N 112.032 112.032 112.021 0.011 RESID 110 (G): CA 44.843 44.843 45.297 -0.454 RESID 110 (G): H 9.026 9.026 8.394 0.632 RESID 111 (T): N 119.141 119.141 119.801 -0.660 RESID 111 (T): HA 4.330 4.330 4.457 -0.127 RESID 111 (T): CA 63.346 63.346 62.139 1.207 RESID 111 (T): CB 69.512 69.512 70.064 -0.552 RESID 111 (T): H 8.039 8.039 7.866 0.173 RESID 112 (A): N 131.125 131.125 129.582 1.543 RESID 112 (A): HA 5.707 5.707 4.572 1.135 RESID 112 (A): CA 50.312 50.312 51.269 -0.957 RESID 112 (A): CB 19.922 19.922 19.542 0.380 RESID 112 (A): H 8.900 8.900 8.575 0.325 RESID 113 (F): N 116.476 116.476 121.608 -5.132 RESID 113 (F): HA 4.658 4.658 4.870 -0.212 RESID 113 (F): CA 56.672 56.672 55.427 1.245 RESID 113 (F): CB 38.393 38.393 41.587 -3.194 RESID 113 (F): H 9.220 9.220 8.613 0.607 RESID 114 (R): N 117.116 117.116 124.034 -6.918 RESID 114 (R): HA 5.640 5.640 5.064 0.576 RESID 114 (R): CA 55.070 55.070 55.895 -0.825 RESID 114 (R): CB 34.900 34.900 30.984 3.916 RESID 114 (R): H 9.145 9.145 8.574 0.571 RESID 115 (V): N 113.755 113.755 117.557 -3.802 RESID 115 (V): HA 4.853 4.853 4.633 0.220 RESID 115 (V): CA 58.772 58.772 58.487 0.284 RESID 115 (V): CB 37.500 37.500 34.817 2.683 RESID 115 (V): H 8.441 8.441 8.805 -0.364 RESID 116 (S): N 115.947 115.947 115.568 0.379 RESID 116 (S): HA 4.530 4.530 4.540 -0.010 RESID 116 (S): CA 58.168 58.168 58.571 -0.403 RESID 116 (S): CB 64.399 64.399 63.482 0.917 RESID 116 (S): H 8.723 8.723 8.470 0.253 RESID 117 (A): N 123.625 123.625 126.648 -3.023 RESID 117 (A): HA 3.980 3.980 3.942 0.038 RESID 117 (A): CA 55.772 55.772 55.441 0.331 RESID 117 (A): CB 18.110 18.110 18.585 -0.475 RESID 117 (A): H 9.143 9.143 8.824 0.319 RESID 118 (G): N 106.332 106.332 104.744 1.588 RESID 118 (G): CA 46.900 46.900 46.032 0.868 RESID 118 (G): H 8.937 8.937 8.408 0.529 RESID 119 (V): N 124.965 124.965 123.420 1.545 RESID 119 (V): HA 3.843 3.843 3.787 0.056 RESID 119 (V): CA 65.816 65.816 64.519 1.297 RESID 119 (V): CB 31.967 31.967 31.505 0.462 RESID 119 (V): H 7.376 7.376 7.417 -0.041 RESID 120 (A): N 122.605 122.605 121.649 0.956 RESID 120 (A): HA 3.672 3.672 3.916 -0.244 RESID 120 (A): CA 55.472 55.472 55.333 0.139 RESID 120 (A): CB 18.454 18.454 17.848 0.606 RESID 120 (A): H 8.805 8.805 8.398 0.407 RESID 121 (A): N 119.852 119.852 120.303 -0.451 RESID 121 (A): HA 4.088 4.088 4.011 0.077 RESID 121 (A): CA 54.946 54.946 54.923 0.023 RESID 121 (A): CB 17.678 17.678 18.292 -0.614 RESID 121 (A): H 7.976 7.976 7.887 0.089 RESID 122 (E): N 118.977 118.977 118.553 0.424 RESID 122 (E): HA 4.146 4.146 4.186 -0.040 RESID 122 (E): CA 59.272 59.272 58.706 0.566 RESID 122 (E): CB 29.700 29.700 29.417 0.283 RESID 122 (E): H 7.369 7.369 7.698 -0.329 RESID 123 (M): N 116.735 116.735 117.547 -0.812 RESID 123 (M): HA 3.941 3.941 4.193 -0.252 RESID 123 (M): CA 60.416 60.416 58.095 2.321 RESID 123 (M): CB 33.973 33.973 31.792 2.181 RESID 123 (M): H 8.794 8.794 8.078 0.716 RESID 124 (T): N 112.866 112.866 110.045 2.821 RESID 124 (T): HA 4.605 4.605 4.286 0.319 RESID 124 (T): CA 64.742 64.742 64.852 -0.110 RESID 124 (T): CB 68.392 68.392 68.940 -0.548 RESID 124 (T): H 8.622 8.622 8.247 0.375 RESID 125 (E): N 125.722 125.722 120.131 5.591 RESID 125 (E): HA 4.143 4.143 4.169 -0.026 RESID 125 (E): CA 59.639 59.639 58.155 1.484 RESID 125 (E): H 8.054 8.054 7.543 0.511 RESID 126 (R): N 114.393 114.393 117.049 -2.656 RESID 126 (R): HA 4.373 4.373 4.275 0.098 RESID 126 (R): CA 56.472 56.472 56.552 -0.080 RESID 126 (R): CB 31.800 31.800 30.621 1.179 RESID 126 (R): H 7.703 7.703 7.954 -0.251 RESID 127 (G): N 107.070 107.070 106.519 0.551 RESID 127 (G): CA 46.200 46.200 45.770 0.430 RESID 127 (G): H 7.759 7.759 7.724 0.035 RESID 128 (L): N 116.338 116.338 117.696 -1.358 RESID 128 (L): HA 4.371 4.371 4.631 -0.260 RESID 128 (L): CA 55.572 55.572 54.853 0.719 RESID 128 (L): CB 42.427 42.427 43.123 -0.696 RESID 128 (L): H 8.293 8.293 7.614 0.679 RESID 129 (A): N 116.379 116.379 119.513 -3.134 RESID 129 (A): HA 5.130 5.130 4.881 0.249 RESID 129 (A): CA 50.142 50.142 50.878 -0.736 RESID 129 (A): CB 23.308 23.308 22.268 1.040 RESID 129 (A): H 7.351 7.351 7.393 -0.042 RESID 130 (R): N 115.969 115.969 120.329 -4.360 RESID 130 (R): HA 4.922 4.922 4.841 0.081 RESID 130 (R): CA 53.189 53.189 54.817 -1.628 RESID 130 (R): CB 33.453 33.453 34.379 -0.926 RESID 130 (R): H 8.771 8.771 8.863 -0.092 RESID 131 (M): N 120.973 120.973 123.135 -2.162 RESID 131 (M): HA 4.415 4.415 4.403 0.012 RESID 131 (M): CA 55.677 55.677 56.906 -1.229 RESID 131 (M): CB 31.527 31.527 32.652 -1.125 RESID 131 (M): H 8.910 8.910 8.669 0.241 N HA C CA CB H RESID 74 (T): -0.342 -0.087 ----- -0.042 -1.464 0.145 RESID 75 (V): 2.438 0.300 ----- -1.083 1.779 0.211 RESID 76 (I): 3.141 -0.208 ----- -0.418 -0.312 0.663 RESID 77 (L): -1.965 -0.296 ----- 0.375 0.162 0.010 RESID 78 (D): -2.173 -0.050 ----- -0.718 -1.439 0.071 RESID 79 (T): 1.034 -0.333 ----- 1.097 -0.673 0.350 RESID 80 (S): 1.718 0.246 ----- 0.611 0.498 0.476 RESID 81 (E): -1.702 -0.071 ----- 0.020 -0.667 -0.236 RESID 82 (L): -2.595 -0.100 ----- -0.776 1.027 -0.677 RESID 83 (V): 0.842 -0.173 ----- -0.010 0.027 0.315 RESID 84 (T): -5.331 0.349 ----- -0.743 -0.706 -0.222 RESID 85 (V): -7.228 0.431 ----- -2.511 -0.320 0.494 RESID 86 (V): -11.607 -0.434 ----- 1.896 -0.777 -0.058 RESID 87 (A): -2.448 -0.125 ----- 1.037 -0.517 0.014 RESID 88 (L): 0.700 -0.090 ----- -0.847 0.129 0.166 RESID 89 (V): -1.343 0.056 ----- -0.859 1.200 -0.143 RESID 90 (K): -3.393 0.359 ----- -0.250 1.557 -0.162 RESID 91 (L): -1.131 -0.042 ----- -0.343 -0.147 0.474 RESID 92 (H): -1.281 0.299 ----- 0.281 -0.256 -0.075 RESID 93 (T): 1.857 0.030 ----- -1.015 -1.157 0.218 RESID 94 (D): -4.933 -0.265 ----- 0.230 -0.101 -0.368 RESID 95 (A): -0.841 0.467 ----- -0.135 2.722 0.143 RESID 96 (L): -4.009 0.867 ----- -0.771 1.908 0.253 RESID 97 (H): -2.276 -0.221 ----- 2.025 0.013 0.719 RESID 98 (A): -2.860 -0.607 ----- 2.918 0.129 -0.513 RESID 99 (T): -5.580 0.404 ----- -1.482 1.171 2.032 RESID 100 (R): 3.287 0.120 ----- 0.107 1.535 1.365 RESID 101 (D): 4.641 -0.048 ----- -0.952 -2.571 0.373 RESID 102 (E): -0.141 0.286 ----- -1.763 0.804 -0.436 RESID 103 (P): ----- 0.652 ----- 0.261 0.507 ----- RESID 104 (V): 2.348 0.280 ----- -0.928 0.805 0.226 RESID 105 (A): -1.847 0.322 ----- -0.230 0.158 0.330 RESID 106 (F): 4.789 0.780 ----- 0.767 0.643 0.549 RESID 107 (V): 1.582 -0.073 ----- 0.517 1.268 -0.184 RESID 108 (L): 0.709 -0.445 ----- 0.443 -1.826 -0.618 RESID 109 (P): ----- -0.809 ----- 0.134 0.755 ----- RESID 110 (G): 0.011 ----- ----- -0.454 ----- 0.632 RESID 111 (T): -0.660 -0.127 ----- 1.207 -0.552 0.173 RESID 112 (A): 1.543 1.135 ----- -0.957 0.380 0.325 RESID 113 (F): -5.132 -0.212 ----- 1.245 -3.194 0.607 RESID 114 (R): -6.918 0.576 ----- -0.825 3.916 0.571 RESID 115 (V): -3.802 0.220 ----- 0.284 2.683 -0.364 RESID 116 (S): 0.379 -0.010 ----- -0.403 0.917 0.253 RESID 117 (A): -3.023 0.038 ----- 0.331 -0.475 0.319 RESID 118 (G): 1.588 ----- ----- 0.868 ----- 0.529 RESID 119 (V): 1.545 0.056 ----- 1.297 0.462 -0.041 RESID 120 (A): 0.956 -0.244 ----- 0.139 0.606 0.407 RESID 121 (A): -0.451 0.077 ----- 0.023 -0.614 0.089 RESID 122 (E): 0.424 -0.040 ----- 0.566 0.283 -0.329 RESID 123 (M): -0.812 -0.252 ----- 2.321 2.181 0.716 RESID 124 (T): 2.821 0.319 ----- -0.110 -0.548 0.375 RESID 125 (E): 5.591 -0.026 ----- 1.484 ----- 0.511 RESID 126 (R): -2.656 0.098 ----- -0.080 1.179 -0.251 RESID 127 (G): 0.551 ----- ----- 0.430 ----- 0.035 RESID 128 (L): -1.358 -0.260 ----- 0.719 -0.696 0.679 RESID 129 (A): -3.134 0.249 ----- -0.736 1.040 -0.042 RESID 130 (R): -4.360 0.081 ----- -1.628 -0.926 -0.092 RESID 131 (M): -2.162 0.012 ----- -1.229 -1.125 0.241 DATA CS_STAT_INFO N RMS: 3.321 ppm Count: 57 Average Difference: 0.922 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 62 Average Difference: -0.072 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 59 Average Difference: -0.017 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 55 Average Difference: -0.197 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 57 Average Difference: -0.195 +/- 0.458 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 119.774 -0.045 RESID 73 (D): HA 4.620 4.620 4.614 0.006 RESID 73 (D): CA 54.246 54.246 54.889 -0.643 RESID 73 (D): CB 41.077 41.077 40.307 0.770 RESID 73 (D): H 8.508 8.508 8.222 0.286 RESID 74 (T): N 114.613 114.613 116.746 -2.133 RESID 74 (T): HA 4.328 4.328 4.343 -0.015 RESID 74 (T): CA 62.046 62.046 63.255 -1.209 RESID 74 (T): CB 69.779 69.779 69.492 0.287 RESID 74 (T): H 8.047 8.047 8.086 -0.039 RESID 75 (V): N 123.803 123.803 120.025 3.778 RESID 75 (V): HA 4.123 4.123 3.841 0.282 RESID 75 (V): CA 62.272 62.272 62.387 -0.115 RESID 75 (V): CB 32.873 32.873 30.914 1.959 RESID 75 (V): H 8.225 8.225 8.071 0.154 RESID 76 (I): N 126.050 126.050 121.030 5.020 RESID 76 (I): HA 4.172 4.172 4.344 -0.172 RESID 76 (I): CA 60.469 60.469 59.302 1.167 RESID 76 (I): CB 38.570 38.570 37.790 0.780 RESID 76 (I): H 8.349 8.349 7.729 0.620 RESID 77 (L): N 127.505 127.505 128.737 -1.232 RESID 77 (L): HA 4.374 4.374 4.383 -0.009 RESID 77 (L): CA 55.042 55.042 54.912 0.130 RESID 77 (L): CB 42.700 42.700 42.383 0.317 RESID 77 (L): H 8.408 8.408 8.509 -0.101 RESID 78 (D): N 122.422 122.422 124.424 -2.002 RESID 78 (D): HA 4.809 4.809 4.986 -0.177 RESID 78 (D): CA 53.746 53.746 53.977 -0.231 RESID 78 (D): CB 41.327 41.327 43.335 -2.008 RESID 78 (D): H 8.468 8.468 8.511 -0.043 RESID 79 (T): N 115.682 115.682 112.380 3.302 RESID 79 (T): HA 4.237 4.237 4.652 -0.415 RESID 79 (T): CA 62.272 62.272 61.821 0.451 RESID 79 (T): CB 68.766 68.766 69.200 -0.434 RESID 79 (T): H 8.447 8.447 8.299 0.148 RESID 80 (S): N 118.485 118.485 116.547 1.938 RESID 80 (S): HA 4.349 4.349 4.636 -0.287 RESID 80 (S): CA 60.346 60.346 57.999 2.347 RESID 80 (S): CB 63.372 63.372 64.121 -0.749 RESID 80 (S): H 8.521 8.521 7.845 0.676 RESID 81 (E): N 121.082 121.082 122.296 -1.214 RESID 81 (E): HA 4.399 4.399 4.494 -0.095 RESID 81 (E): CA 55.946 55.946 56.535 -0.589 RESID 81 (E): CB 30.073 30.073 30.915 -0.842 RESID 81 (E): H 8.192 8.192 8.555 -0.363 RESID 82 (L): N 120.855 120.855 122.069 -1.214 RESID 82 (L): HA 4.486 4.486 4.439 0.047 RESID 82 (L): CA 54.319 54.319 55.342 -1.022 RESID 82 (L): CB 43.302 43.302 42.642 0.660 RESID 82 (L): H 7.804 7.804 8.136 -0.332 RESID 83 (V): N 119.700 119.700 120.235 -0.535 RESID 83 (V): HA 4.429 4.429 4.563 -0.134 RESID 83 (V): CA 60.069 60.069 60.135 -0.066 RESID 83 (V): CB 34.830 34.830 35.683 -0.853 RESID 83 (V): H 9.270 9.270 8.979 0.291 RESID 84 (T): N 118.866 118.866 121.935 -3.069 RESID 84 (T): HA 4.838 4.838 4.321 0.517 RESID 84 (T): CA 62.246 62.246 62.762 -0.516 RESID 84 (T): CB 68.463 68.463 68.626 -0.163 RESID 84 (T): H 8.380 8.380 8.610 -0.230 RESID 85 (V): N 120.684 120.684 128.118 -7.434 RESID 85 (V): HA 4.786 4.786 4.266 0.520 RESID 85 (V): CA 57.719 57.719 60.556 -2.837 RESID 85 (V): CB 35.000 35.000 35.689 -0.689 RESID 85 (V): H 8.678 8.678 8.495 0.183 RESID 86 (V): N 116.897 116.897 128.391 -11.494 RESID 86 (V): HA 4.583 4.583 5.112 -0.529 RESID 86 (V): CA 60.546 60.546 58.492 2.054 RESID 86 (V): CB 34.700 34.700 35.509 -0.809 RESID 86 (V): H 8.926 8.926 9.007 -0.081 RESID 87 (A): N 127.774 127.774 130.240 -2.466 RESID 87 (A): HA 4.357 4.357 4.495 -0.138 RESID 87 (A): CA 53.527 53.527 52.391 1.136 RESID 87 (A): CB 19.248 19.248 19.809 -0.561 RESID 87 (A): H 8.508 8.508 8.516 -0.008 RESID 88 (L): N 122.162 122.162 121.555 0.607 RESID 88 (L): HA 4.565 4.565 4.624 -0.059 RESID 88 (L): CA 55.019 55.019 55.898 -0.879 RESID 88 (L): CB 42.700 42.700 42.595 0.105 RESID 88 (L): H 9.104 9.104 8.962 0.142 RESID 89 (V): N 112.263 112.263 112.741 -0.478 RESID 89 (V): HA 4.532 4.532 4.483 0.049 RESID 89 (V): CA 58.446 58.446 59.596 -1.150 RESID 89 (V): CB 36.300 36.300 35.121 1.179 RESID 89 (V): H 7.444 7.444 7.579 -0.135 RESID 90 (K): N 118.799 118.799 122.726 -3.927 RESID 90 (K): HA 4.582 4.582 4.196 0.386 RESID 90 (K): CA 56.946 56.946 57.209 -0.263 RESID 90 (K): CB 32.573 32.573 31.110 1.464 RESID 90 (K): H 8.198 8.198 8.392 -0.194 RESID 91 (L): N 124.814 124.814 125.981 -1.167 RESID 91 (L): HA 4.750 4.750 4.784 -0.034 RESID 91 (L): CA 54.132 54.132 54.518 -0.386 RESID 91 (L): CB 46.400 46.400 46.524 -0.124 RESID 91 (L): H 8.351 8.351 7.874 0.477 RESID 92 (H): N 121.971 121.971 123.268 -1.297 RESID 92 (H): HA 5.112 5.112 4.851 0.261 RESID 92 (H): CA 55.553 55.553 55.315 0.238 RESID 92 (H): CB 30.227 30.227 30.152 0.075 RESID 92 (H): H 8.555 8.555 8.631 -0.076 RESID 93 (T): N 119.332 119.332 117.370 1.962 RESID 93 (T): HA 4.492 4.492 4.474 0.018 RESID 93 (T): CA 59.546 59.546 60.490 -0.944 RESID 93 (T): CB 69.472 69.472 70.356 -0.884 RESID 93 (T): H 8.182 8.182 7.982 0.200 RESID 94 (D): N 121.861 121.861 128.336 -6.475 RESID 94 (D): HA 4.979 4.979 5.126 -0.147 RESID 94 (D): CA 53.673 53.673 52.956 0.717 RESID 94 (D): CB 41.027 41.027 40.898 0.129 RESID 94 (D): H 8.133 8.133 8.540 -0.407 RESID 95 (A): N 125.785 125.785 128.194 -2.409 RESID 95 (A): HA 5.153 5.153 4.694 0.459 RESID 95 (A): CA 50.916 50.916 51.005 -0.089 RESID 95 (A): CB 24.090 24.090 21.912 2.178 RESID 95 (A): H 7.992 7.992 8.612 -0.620 RESID 96 (L): N 120.726 120.726 125.422 -4.696 RESID 96 (L): HA 5.311 5.311 4.478 0.833 RESID 96 (L): CA 53.416 53.416 53.855 -0.438 RESID 96 (L): CB 46.000 46.000 42.508 3.492 RESID 96 (L): H 8.661 8.661 8.604 0.057 RESID 97 (H): N 121.175 121.175 125.411 -4.236 RESID 97 (H): HA 4.269 4.269 4.376 -0.107 RESID 97 (H): CA 58.316 58.316 56.840 1.476 RESID 97 (H): CB 30.973 30.973 30.855 0.118 RESID 97 (H): H 8.725 8.725 8.108 0.617 RESID 98 (A): N 126.618 126.618 129.908 -3.290 RESID 98 (A): HA 3.759 3.759 4.336 -0.577 RESID 98 (A): CA 56.672 56.672 54.015 2.657 RESID 98 (A): CB 19.377 19.377 19.254 0.123 RESID 98 (A): H 8.260 8.260 8.600 -0.340 RESID 99 (T): N 107.369 107.369 112.046 -4.677 RESID 99 (T): HA 4.584 4.584 4.146 0.438 RESID 99 (T): CA 61.872 61.872 63.450 -1.578 RESID 99 (T): CB 70.442 70.442 69.246 1.196 RESID 99 (T): H 10.304 10.304 8.145 2.159 RESID 100 (R): N 124.395 124.395 119.688 4.707 RESID 100 (R): HA 4.567 4.567 4.468 0.099 RESID 100 (R): CA 55.246 55.246 54.607 0.639 RESID 100 (R): CB 32.673 32.673 31.364 1.309 RESID 100 (R): H 9.037 9.037 7.779 1.258 RESID 101 (D): N 124.596 124.596 121.449 3.147 RESID 101 (D): HA 4.733 4.733 4.840 -0.107 RESID 101 (D): CA 52.916 52.916 54.070 -1.154 RESID 101 (D): CB 38.097 38.097 40.501 -2.404 RESID 101 (D): H 8.898 8.898 8.448 0.450 RESID 102 (E): N 121.916 121.916 121.141 0.775 RESID 102 (E): HA 4.918 4.918 4.673 0.245 RESID 102 (E): CA 52.546 52.546 54.576 -2.030 RESID 102 (E): CB 33.062 33.062 32.890 0.172 RESID 102 (E): H 7.876 7.876 8.313 -0.437 RESID 103 (P): HA 5.099 5.099 4.439 0.660 RESID 103 (P): CA 62.689 62.689 62.420 0.269 RESID 103 (P): CB 33.140 33.140 32.682 0.458 RESID 104 (V): N 118.661 118.661 120.380 -1.719 RESID 104 (V): HA 4.403 4.403 4.171 0.232 RESID 104 (V): CA 61.216 61.216 61.148 0.068 RESID 104 (V): CB 35.543 35.543 32.740 2.803 RESID 104 (V): H 8.362 8.362 8.230 0.132 RESID 105 (A): N 126.902 126.902 128.876 -1.974 RESID 105 (A): HA 5.170 5.170 4.542 0.628 RESID 105 (A): CA 51.622 51.622 52.316 -0.694 RESID 105 (A): CB 21.017 21.017 21.174 -0.157 RESID 105 (A): H 8.726 8.726 8.407 0.319 RESID 106 (F): N 119.156 119.156 113.067 6.089 RESID 106 (F): HA 5.236 5.236 4.423 0.813 RESID 106 (F): CA 56.646 56.646 55.144 1.502 RESID 106 (F): CB 41.300 41.300 40.447 0.853 RESID 106 (F): H 7.597 7.597 6.900 0.697 RESID 107 (V): N 120.344 120.344 118.367 1.977 RESID 107 (V): HA 4.219 4.219 4.303 -0.084 RESID 107 (V): CA 59.546 59.546 59.799 -0.253 RESID 107 (V): CB 35.200 35.200 33.972 1.228 RESID 107 (V): H 8.267 8.267 8.500 -0.233 RESID 108 (L): N 121.820 121.820 121.029 0.791 RESID 108 (L): HA 4.429 4.429 4.900 -0.471 RESID 108 (L): CA 51.866 51.866 51.858 0.008 RESID 108 (L): CB 41.100 41.100 43.355 -2.255 RESID 108 (L): H 7.737 7.737 8.431 -0.694 RESID 109 (P): HA 3.711 3.711 4.506 -0.795 RESID 109 (P): CA 63.672 63.672 63.541 0.131 RESID 109 (P): CB 31.073 31.073 30.349 0.724 RESID 110 (G): N 112.032 112.032 111.920 0.112 RESID 110 (G): CA 44.843 44.843 45.230 -0.387 RESID 110 (G): H 9.026 9.026 8.338 0.688 RESID 111 (T): N 119.141 119.141 119.442 -0.301 RESID 111 (T): HA 4.330 4.330 4.498 -0.168 RESID 111 (T): CA 63.346 63.346 62.750 0.596 RESID 111 (T): CB 69.512 69.512 70.192 -0.680 RESID 111 (T): H 8.039 8.039 7.955 0.084 RESID 112 (A): N 131.125 131.125 129.301 1.824 RESID 112 (A): HA 5.707 5.707 4.563 1.144 RESID 112 (A): CA 50.312 50.312 51.193 -0.881 RESID 112 (A): CB 19.922 19.922 19.595 0.327 RESID 112 (A): H 8.900 8.900 8.595 0.305 RESID 113 (F): N 116.476 116.476 121.522 -5.046 RESID 113 (F): HA 4.658 4.658 4.902 -0.244 RESID 113 (F): CA 56.672 56.672 55.399 1.273 RESID 113 (F): CB 38.393 38.393 41.703 -3.310 RESID 113 (F): H 9.220 9.220 8.699 0.521 RESID 114 (R): N 117.116 117.116 123.511 -6.395 RESID 114 (R): HA 5.640 5.640 5.174 0.466 RESID 114 (R): CA 55.070 55.070 55.415 -0.345 RESID 114 (R): CB 34.900 34.900 31.153 3.747 RESID 114 (R): H 9.145 9.145 8.545 0.600 RESID 115 (V): N 113.755 113.755 116.918 -3.163 RESID 115 (V): HA 4.853 4.853 4.646 0.207 RESID 115 (V): CA 58.772 58.772 59.407 -0.635 RESID 115 (V): CB 37.500 37.500 35.724 1.776 RESID 115 (V): H 8.441 8.441 8.670 -0.229 RESID 116 (S): N 115.947 115.947 115.275 0.672 RESID 116 (S): HA 4.530 4.530 4.416 0.114 RESID 116 (S): CA 58.168 58.168 57.936 0.232 RESID 116 (S): CB 64.399 64.399 64.500 -0.101 RESID 116 (S): H 8.723 8.723 8.451 0.272 RESID 117 (A): N 123.625 123.625 127.652 -4.027 RESID 117 (A): HA 3.980 3.980 4.120 -0.140 RESID 117 (A): CA 55.772 55.772 54.788 0.984 RESID 117 (A): CB 18.110 18.110 18.752 -0.642 RESID 117 (A): H 9.143 9.143 8.668 0.475 RESID 118 (G): N 106.332 106.332 107.019 -0.687 RESID 118 (G): CA 46.900 46.900 46.457 0.443 RESID 118 (G): H 8.937 8.937 7.622 1.315 RESID 119 (V): N 124.965 124.965 122.832 2.133 RESID 119 (V): HA 3.843 3.843 3.673 0.170 RESID 119 (V): CA 65.816 65.816 65.556 0.260 RESID 119 (V): CB 31.967 31.967 31.746 0.221 RESID 119 (V): H 7.376 7.376 7.539 -0.163 RESID 120 (A): N 122.605 122.605 120.998 1.607 RESID 120 (A): HA 3.672 3.672 3.897 -0.225 RESID 120 (A): CA 55.472 55.472 55.248 0.224 RESID 120 (A): CB 18.454 18.454 17.886 0.568 RESID 120 (A): H 8.805 8.805 7.983 0.822 RESID 121 (A): N 119.852 119.852 120.312 -0.460 RESID 121 (A): HA 4.088 4.088 4.007 0.081 RESID 121 (A): CA 54.946 54.946 54.912 0.034 RESID 121 (A): CB 17.678 17.678 18.278 -0.600 RESID 121 (A): H 7.976 7.976 7.864 0.112 RESID 122 (E): N 118.977 118.977 118.540 0.437 RESID 122 (E): HA 4.146 4.146 4.187 -0.041 RESID 122 (E): CA 59.272 59.272 58.674 0.598 RESID 122 (E): CB 29.700 29.700 29.395 0.305 RESID 122 (E): H 7.369 7.369 7.707 -0.338 RESID 123 (M): N 116.735 116.735 117.513 -0.778 RESID 123 (M): HA 3.941 3.941 4.196 -0.255 RESID 123 (M): CA 60.416 60.416 58.104 2.312 RESID 123 (M): CB 33.973 33.973 31.716 2.257 RESID 123 (M): H 8.794 8.794 8.106 0.688 RESID 124 (T): N 112.866 112.866 110.346 2.520 RESID 124 (T): HA 4.605 4.605 4.352 0.253 RESID 124 (T): CA 64.742 64.742 64.824 -0.082 RESID 124 (T): CB 68.392 68.392 68.727 -0.335 RESID 124 (T): H 8.622 8.622 8.248 0.374 RESID 125 (E): N 125.722 125.722 120.212 5.510 RESID 125 (E): HA 4.143 4.143 4.169 -0.026 RESID 125 (E): CA 59.639 59.639 58.157 1.482 RESID 125 (E): H 8.054 8.054 7.551 0.503 RESID 126 (R): N 114.393 114.393 117.179 -2.786 RESID 126 (R): HA 4.373 4.373 4.298 0.075 RESID 126 (R): CA 56.472 56.472 56.586 -0.114 RESID 126 (R): CB 31.800 31.800 30.846 0.954 RESID 126 (R): H 7.703 7.703 8.107 -0.404 RESID 127 (G): N 107.070 107.070 106.569 0.501 RESID 127 (G): CA 46.200 46.200 45.863 0.337 RESID 127 (G): H 7.759 7.759 7.777 -0.018 RESID 128 (L): N 116.338 116.338 117.966 -1.628 RESID 128 (L): HA 4.371 4.371 4.612 -0.241 RESID 128 (L): CA 55.572 55.572 54.978 0.594 RESID 128 (L): CB 42.427 42.427 42.995 -0.568 RESID 128 (L): H 8.293 8.293 7.580 0.713 RESID 129 (A): N 116.379 116.379 119.423 -3.044 RESID 129 (A): HA 5.130 5.130 4.969 0.161 RESID 129 (A): CA 50.142 50.142 50.905 -0.763 RESID 129 (A): CB 23.308 23.308 22.346 0.963 RESID 129 (A): H 7.351 7.351 7.388 -0.037 RESID 130 (R): N 115.969 115.969 120.819 -4.850 RESID 130 (R): HA 4.922 4.922 4.865 0.057 RESID 130 (R): CA 53.189 53.189 54.470 -1.281 RESID 130 (R): CB 33.453 33.453 34.503 -1.050 RESID 130 (R): H 8.771 8.771 8.973 -0.202 RESID 131 (M): N 120.973 120.973 123.057 -2.084 RESID 131 (M): HA 4.415 4.415 4.372 0.043 RESID 131 (M): CA 55.677 55.677 56.928 -1.251 RESID 131 (M): CB 31.527 31.527 32.593 -1.065 RESID 131 (M): H 8.910 8.910 8.690 0.220 N HA C CA CB H RESID 74 (T): -2.133 -0.015 ----- -1.209 0.287 -0.039 RESID 75 (V): 3.778 0.282 ----- -0.115 1.959 0.154 RESID 76 (I): 5.020 -0.172 ----- 1.167 0.780 0.620 RESID 77 (L): -1.232 -0.009 ----- 0.130 0.317 -0.101 RESID 78 (D): -2.002 -0.177 ----- -0.231 -2.008 -0.043 RESID 79 (T): 3.302 -0.415 ----- 0.451 -0.434 0.148 RESID 80 (S): 1.938 -0.287 ----- 2.347 -0.749 0.676 RESID 81 (E): -1.214 -0.095 ----- -0.589 -0.842 -0.363 RESID 82 (L): -1.214 0.047 ----- -1.022 0.660 -0.332 RESID 83 (V): -0.535 -0.134 ----- -0.066 -0.853 0.291 RESID 84 (T): -3.069 0.517 ----- -0.516 -0.163 -0.230 RESID 85 (V): -7.434 0.520 ----- -2.837 -0.689 0.183 RESID 86 (V): -11.494 -0.529 ----- 2.054 -0.809 -0.081 RESID 87 (A): -2.466 -0.138 ----- 1.136 -0.561 -0.008 RESID 88 (L): 0.607 -0.059 ----- -0.879 0.105 0.142 RESID 89 (V): -0.478 0.049 ----- -1.150 1.179 -0.135 RESID 90 (K): -3.927 0.386 ----- -0.263 1.464 -0.194 RESID 91 (L): -1.167 -0.034 ----- -0.386 -0.124 0.477 RESID 92 (H): -1.297 0.261 ----- 0.238 0.075 -0.076 RESID 93 (T): 1.962 0.018 ----- -0.944 -0.884 0.200 RESID 94 (D): -6.475 -0.147 ----- 0.717 0.129 -0.407 RESID 95 (A): -2.409 0.459 ----- -0.089 2.178 -0.620 RESID 96 (L): -4.696 0.833 ----- -0.438 3.492 0.057 RESID 97 (H): -4.236 -0.107 ----- 1.476 0.118 0.617 RESID 98 (A): -3.290 -0.577 ----- 2.657 0.123 -0.340 RESID 99 (T): -4.677 0.438 ----- -1.578 1.196 2.159 RESID 100 (R): 4.707 0.099 ----- 0.639 1.309 1.258 RESID 101 (D): 3.147 -0.107 ----- -1.154 -2.404 0.450 RESID 102 (E): 0.775 0.245 ----- -2.030 0.172 -0.437 RESID 103 (P): ----- 0.660 ----- 0.269 0.458 ----- RESID 104 (V): -1.719 0.232 ----- 0.068 2.803 0.132 RESID 105 (A): -1.974 0.628 ----- -0.694 -0.157 0.319 RESID 106 (F): 6.089 0.813 ----- 1.502 0.853 0.697 RESID 107 (V): 1.977 -0.084 ----- -0.253 1.228 -0.233 RESID 108 (L): 0.791 -0.471 ----- 0.008 -2.255 -0.694 RESID 109 (P): ----- -0.795 ----- 0.131 0.724 ----- RESID 110 (G): 0.112 ----- ----- -0.387 ----- 0.688 RESID 111 (T): -0.301 -0.168 ----- 0.596 -0.680 0.084 RESID 112 (A): 1.824 1.144 ----- -0.881 0.327 0.305 RESID 113 (F): -5.046 -0.244 ----- 1.273 -3.310 0.521 RESID 114 (R): -6.395 0.466 ----- -0.345 3.747 0.600 RESID 115 (V): -3.163 0.207 ----- -0.635 1.776 -0.229 RESID 116 (S): 0.672 0.114 ----- 0.232 -0.101 0.272 RESID 117 (A): -4.027 -0.140 ----- 0.984 -0.642 0.475 RESID 118 (G): -0.687 ----- ----- 0.443 ----- 1.315 RESID 119 (V): 2.133 0.170 ----- 0.260 0.221 -0.163 RESID 120 (A): 1.607 -0.225 ----- 0.224 0.568 0.822 RESID 121 (A): -0.460 0.081 ----- 0.034 -0.600 0.112 RESID 122 (E): 0.437 -0.041 ----- 0.598 0.305 -0.338 RESID 123 (M): -0.778 -0.255 ----- 2.312 2.257 0.688 RESID 124 (T): 2.520 0.253 ----- -0.082 -0.335 0.374 RESID 125 (E): 5.510 -0.026 ----- 1.482 ----- 0.503 RESID 126 (R): -2.786 0.075 ----- -0.114 0.954 -0.404 RESID 127 (G): 0.501 ----- ----- 0.337 ----- -0.018 RESID 128 (L): -1.628 -0.241 ----- 0.594 -0.568 0.713 RESID 129 (A): -3.044 0.161 ----- -0.763 0.963 -0.037 RESID 130 (R): -4.850 0.057 ----- -1.281 -1.050 -0.202 RESID 131 (M): -2.084 0.043 ----- -1.251 -1.065 0.220 DATA CS_STAT_INFO N RMS: 3.465 ppm Count: 57 Average Difference: 0.965 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 62 Average Difference: -0.078 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 59 Average Difference: -0.026 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 55 Average Difference: -0.222 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 57 Average Difference: -0.190 +/- 0.505 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.415 2.314 RESID 73 (D): HA 4.620 4.620 4.658 -0.038 RESID 73 (D): CA 54.246 54.246 54.713 -0.467 RESID 73 (D): CB 41.077 41.077 41.813 -0.736 RESID 73 (D): H 8.508 8.508 8.613 -0.105 RESID 74 (T): N 114.613 114.613 114.885 -0.272 RESID 74 (T): HA 4.328 4.328 4.416 -0.088 RESID 74 (T): CA 62.046 62.046 62.073 -0.027 RESID 74 (T): CB 69.779 69.779 71.227 -1.448 RESID 74 (T): H 8.047 8.047 7.890 0.157 RESID 75 (V): N 123.803 123.803 121.289 2.514 RESID 75 (V): HA 4.123 4.123 3.815 0.308 RESID 75 (V): CA 62.272 62.272 63.312 -1.040 RESID 75 (V): CB 32.873 32.873 31.049 1.824 RESID 75 (V): H 8.225 8.225 8.000 0.225 RESID 76 (I): N 126.050 126.050 122.542 3.508 RESID 76 (I): HA 4.172 4.172 4.399 -0.227 RESID 76 (I): CA 60.469 60.469 60.788 -0.318 RESID 76 (I): CB 38.570 38.570 39.242 -0.672 RESID 76 (I): H 8.349 8.349 7.666 0.683 RESID 77 (L): N 127.505 127.505 128.450 -0.945 RESID 77 (L): HA 4.374 4.374 4.655 -0.281 RESID 77 (L): CA 55.042 55.042 55.460 -0.418 RESID 77 (L): CB 42.700 42.700 43.159 -0.459 RESID 77 (L): H 8.408 8.408 8.357 0.051 RESID 78 (D): N 122.422 122.422 124.376 -1.954 RESID 78 (D): HA 4.809 4.809 4.787 0.022 RESID 78 (D): CA 53.746 53.746 54.338 -0.592 RESID 78 (D): CB 41.327 41.327 41.264 0.063 RESID 78 (D): H 8.468 8.468 8.543 -0.075 RESID 79 (T): N 115.682 115.682 111.666 4.016 RESID 79 (T): HA 4.237 4.237 4.541 -0.304 RESID 79 (T): CA 62.272 62.272 60.808 1.464 RESID 79 (T): CB 68.766 68.766 71.290 -2.524 RESID 79 (T): H 8.447 8.447 7.542 0.905 RESID 80 (S): N 118.485 118.485 117.805 0.680 RESID 80 (S): HA 4.349 4.349 4.459 -0.110 RESID 80 (S): CA 60.346 60.346 58.815 1.531 RESID 80 (S): CB 63.372 63.372 63.886 -0.514 RESID 80 (S): H 8.521 8.521 8.469 0.052 RESID 81 (E): N 121.082 121.082 120.490 0.592 RESID 81 (E): HA 4.399 4.399 4.155 0.244 RESID 81 (E): CA 55.946 55.946 56.183 -0.237 RESID 81 (E): CB 30.073 30.073 29.637 0.436 RESID 81 (E): H 8.192 8.192 8.207 -0.015 RESID 82 (L): N 120.855 120.855 122.789 -1.934 RESID 82 (L): HA 4.486 4.486 4.383 0.103 RESID 82 (L): CA 54.319 54.319 55.808 -1.489 RESID 82 (L): CB 43.302 43.302 42.512 0.790 RESID 82 (L): H 7.804 7.804 8.218 -0.414 RESID 83 (V): N 119.700 119.700 118.644 1.056 RESID 83 (V): HA 4.429 4.429 4.565 -0.136 RESID 83 (V): CA 60.069 60.069 60.251 -0.182 RESID 83 (V): CB 34.830 34.830 35.178 -0.348 RESID 83 (V): H 9.270 9.270 8.981 0.289 RESID 84 (T): N 118.866 118.866 122.714 -3.848 RESID 84 (T): HA 4.838 4.838 4.271 0.567 RESID 84 (T): CA 62.246 62.246 62.885 -0.639 RESID 84 (T): CB 68.463 68.463 68.580 -0.117 RESID 84 (T): H 8.380 8.380 8.601 -0.221 RESID 85 (V): N 120.684 120.684 128.667 -7.983 RESID 85 (V): HA 4.786 4.786 4.398 0.388 RESID 85 (V): CA 57.719 57.719 59.705 -1.986 RESID 85 (V): CB 35.000 35.000 35.595 -0.595 RESID 85 (V): H 8.678 8.678 8.191 0.487 RESID 86 (V): N 116.897 116.897 128.986 -12.089 RESID 86 (V): HA 4.583 4.583 5.021 -0.438 RESID 86 (V): CA 60.546 60.546 58.541 2.005 RESID 86 (V): CB 34.700 34.700 35.537 -0.837 RESID 86 (V): H 8.926 8.926 9.051 -0.125 RESID 87 (A): N 127.774 127.774 131.116 -3.342 RESID 87 (A): HA 4.357 4.357 4.520 -0.163 RESID 87 (A): CA 53.527 53.527 52.436 1.091 RESID 87 (A): CB 19.248 19.248 19.702 -0.454 RESID 87 (A): H 8.508 8.508 8.443 0.065 RESID 88 (L): N 122.162 122.162 122.296 -0.134 RESID 88 (L): HA 4.565 4.565 4.644 -0.079 RESID 88 (L): CA 55.019 55.019 55.993 -0.974 RESID 88 (L): CB 42.700 42.700 42.523 0.177 RESID 88 (L): H 9.104 9.104 8.877 0.227 RESID 89 (V): N 112.263 112.263 113.621 -1.358 RESID 89 (V): HA 4.532 4.532 4.485 0.047 RESID 89 (V): CA 58.446 58.446 59.563 -1.117 RESID 89 (V): CB 36.300 36.300 35.267 1.033 RESID 89 (V): H 7.444 7.444 7.584 -0.140 RESID 90 (K): N 118.799 118.799 122.464 -3.665 RESID 90 (K): HA 4.582 4.582 4.207 0.375 RESID 90 (K): CA 56.946 56.946 57.186 -0.240 RESID 90 (K): CB 32.573 32.573 31.058 1.515 RESID 90 (K): H 8.198 8.198 8.369 -0.171 RESID 91 (L): N 124.814 124.814 126.000 -1.186 RESID 91 (L): HA 4.750 4.750 4.783 -0.033 RESID 91 (L): CA 54.132 54.132 54.526 -0.394 RESID 91 (L): CB 46.400 46.400 46.580 -0.179 RESID 91 (L): H 8.351 8.351 7.885 0.466 RESID 92 (H): N 121.971 121.971 123.115 -1.144 RESID 92 (H): HA 5.112 5.112 4.867 0.245 RESID 92 (H): CA 55.553 55.553 55.017 0.536 RESID 92 (H): CB 30.227 30.227 30.159 0.068 RESID 92 (H): H 8.555 8.555 8.597 -0.042 RESID 93 (T): N 119.332 119.332 117.438 1.894 RESID 93 (T): HA 4.492 4.492 4.472 0.020 RESID 93 (T): CA 59.546 59.546 60.455 -0.909 RESID 93 (T): CB 69.472 69.472 70.353 -0.881 RESID 93 (T): H 8.182 8.182 8.001 0.181 RESID 94 (D): N 121.861 121.861 128.113 -6.252 RESID 94 (D): HA 4.979 4.979 5.169 -0.190 RESID 94 (D): CA 53.673 53.673 52.844 0.829 RESID 94 (D): CB 41.027 41.027 40.554 0.473 RESID 94 (D): H 8.133 8.133 8.520 -0.387 RESID 95 (A): N 125.785 125.785 127.195 -1.410 RESID 95 (A): HA 5.153 5.153 4.569 0.584 RESID 95 (A): CA 50.916 50.916 50.279 0.637 RESID 95 (A): CB 24.090 24.090 22.572 1.518 RESID 95 (A): H 7.992 7.992 8.758 -0.766 RESID 96 (L): N 120.726 120.726 119.567 1.159 RESID 96 (L): HA 5.311 5.311 4.555 0.756 RESID 96 (L): CA 53.416 53.416 54.596 -1.180 RESID 96 (L): CB 46.000 46.000 45.463 0.537 RESID 96 (L): H 8.661 8.661 8.498 0.163 RESID 97 (H): N 121.175 121.175 124.196 -3.021 RESID 97 (H): HA 4.269 4.269 4.438 -0.169 RESID 97 (H): CA 58.316 58.316 56.567 1.749 RESID 97 (H): CB 30.973 30.973 30.768 0.205 RESID 97 (H): H 8.725 8.725 8.204 0.521 RESID 98 (A): N 126.618 126.618 130.213 -3.595 RESID 98 (A): HA 3.759 3.759 4.294 -0.535 RESID 98 (A): CA 56.672 56.672 54.072 2.600 RESID 98 (A): CB 19.377 19.377 19.121 0.256 RESID 98 (A): H 8.260 8.260 8.751 -0.491 RESID 99 (T): N 107.369 107.369 111.365 -3.996 RESID 99 (T): HA 4.584 4.584 4.125 0.459 RESID 99 (T): CA 61.872 61.872 63.001 -1.129 RESID 99 (T): CB 70.442 70.442 69.145 1.297 RESID 99 (T): H 10.304 10.304 8.237 2.067 RESID 100 (R): N 124.395 124.395 119.681 4.714 RESID 100 (R): HA 4.567 4.567 4.453 0.114 RESID 100 (R): CA 55.246 55.246 54.481 0.765 RESID 100 (R): CB 32.673 32.673 31.484 1.189 RESID 100 (R): H 9.037 9.037 7.629 1.408 RESID 101 (D): N 124.596 124.596 121.075 3.521 RESID 101 (D): HA 4.733 4.733 4.832 -0.099 RESID 101 (D): CA 52.916 52.916 53.601 -0.685 RESID 101 (D): CB 38.097 38.097 40.075 -1.978 RESID 101 (D): H 8.898 8.898 8.464 0.434 RESID 102 (E): N 121.916 121.916 121.893 0.023 RESID 102 (E): HA 4.918 4.918 4.643 0.275 RESID 102 (E): CA 52.546 52.546 54.416 -1.870 RESID 102 (E): CB 33.062 33.062 32.520 0.542 RESID 102 (E): H 7.876 7.876 8.206 -0.330 RESID 103 (P): HA 5.099 5.099 4.435 0.664 RESID 103 (P): CA 62.689 62.689 62.508 0.181 RESID 103 (P): CB 33.140 33.140 32.550 0.590 RESID 104 (V): N 118.661 118.661 119.860 -1.199 RESID 104 (V): HA 4.403 4.403 4.146 0.257 RESID 104 (V): CA 61.216 61.216 61.215 0.001 RESID 104 (V): CB 35.543 35.543 33.415 2.128 RESID 104 (V): H 8.362 8.362 8.396 -0.034 RESID 105 (A): N 126.902 126.902 129.063 -2.161 RESID 105 (A): HA 5.170 5.170 4.566 0.604 RESID 105 (A): CA 51.622 51.622 52.220 -0.598 RESID 105 (A): CB 21.017 21.017 21.218 -0.202 RESID 105 (A): H 8.726 8.726 8.477 0.249 RESID 106 (F): N 119.156 119.156 113.465 5.691 RESID 106 (F): HA 5.236 5.236 4.486 0.750 RESID 106 (F): CA 56.646 56.646 55.270 1.376 RESID 106 (F): CB 41.300 41.300 40.609 0.691 RESID 106 (F): H 7.597 7.597 6.936 0.661 RESID 107 (V): N 120.344 120.344 118.318 2.026 RESID 107 (V): HA 4.219 4.219 4.303 -0.084 RESID 107 (V): CA 59.546 59.546 59.796 -0.250 RESID 107 (V): CB 35.200 35.200 34.006 1.194 RESID 107 (V): H 8.267 8.267 8.527 -0.260 RESID 108 (L): N 121.820 121.820 120.911 0.909 RESID 108 (L): HA 4.429 4.429 4.904 -0.475 RESID 108 (L): CA 51.866 51.866 51.850 0.016 RESID 108 (L): CB 41.100 41.100 43.350 -2.250 RESID 108 (L): H 7.737 7.737 8.426 -0.689 RESID 109 (P): HA 3.711 3.711 4.534 -0.823 RESID 109 (P): CA 63.672 63.672 63.535 0.137 RESID 109 (P): CB 31.073 31.073 30.354 0.719 RESID 110 (G): N 112.032 112.032 111.995 0.037 RESID 110 (G): CA 44.843 44.843 45.264 -0.421 RESID 110 (G): H 9.026 9.026 8.376 0.650 RESID 111 (T): N 119.141 119.141 120.079 -0.938 RESID 111 (T): HA 4.330 4.330 4.573 -0.243 RESID 111 (T): CA 63.346 63.346 61.897 1.449 RESID 111 (T): CB 69.512 69.512 69.890 -0.378 RESID 111 (T): H 8.039 8.039 7.907 0.132 RESID 112 (A): N 131.125 131.125 128.993 2.132 RESID 112 (A): HA 5.707 5.707 4.580 1.127 RESID 112 (A): CA 50.312 50.312 51.214 -0.902 RESID 112 (A): CB 19.922 19.922 19.638 0.284 RESID 112 (A): H 8.900 8.900 8.537 0.363 RESID 113 (F): N 116.476 116.476 121.533 -5.057 RESID 113 (F): HA 4.658 4.658 4.862 -0.204 RESID 113 (F): CA 56.672 56.672 55.424 1.248 RESID 113 (F): CB 38.393 38.393 41.644 -3.251 RESID 113 (F): H 9.220 9.220 8.692 0.528 RESID 114 (R): N 117.116 117.116 124.356 -7.240 RESID 114 (R): HA 5.640 5.640 5.079 0.561 RESID 114 (R): CA 55.070 55.070 55.671 -0.601 RESID 114 (R): CB 34.900 34.900 30.721 4.179 RESID 114 (R): H 9.145 9.145 8.569 0.576 RESID 115 (V): N 113.755 113.755 117.356 -3.601 RESID 115 (V): HA 4.853 4.853 4.732 0.121 RESID 115 (V): CA 58.772 58.772 59.255 -0.483 RESID 115 (V): CB 37.500 37.500 35.730 1.770 RESID 115 (V): H 8.441 8.441 8.748 -0.307 RESID 116 (S): N 115.947 115.947 115.228 0.719 RESID 116 (S): HA 4.530 4.530 4.485 0.045 RESID 116 (S): CA 58.168 58.168 58.190 -0.022 RESID 116 (S): CB 64.399 64.399 63.321 1.079 RESID 116 (S): H 8.723 8.723 8.589 0.134 RESID 117 (A): N 123.625 123.625 126.842 -3.217 RESID 117 (A): HA 3.980 3.980 3.943 0.037 RESID 117 (A): CA 55.772 55.772 55.329 0.443 RESID 117 (A): CB 18.110 18.110 18.700 -0.590 RESID 117 (A): H 9.143 9.143 8.235 0.908 RESID 118 (G): N 106.332 106.332 105.155 1.177 RESID 118 (G): CA 46.900 46.900 46.087 0.813 RESID 118 (G): H 8.937 8.937 8.453 0.484 RESID 119 (V): N 124.965 124.965 123.289 1.676 RESID 119 (V): HA 3.843 3.843 3.688 0.155 RESID 119 (V): CA 65.816 65.816 65.902 -0.086 RESID 119 (V): CB 31.967 31.967 31.863 0.104 RESID 119 (V): H 7.376 7.376 7.512 -0.136 RESID 120 (A): N 122.605 122.605 121.282 1.323 RESID 120 (A): HA 3.672 3.672 3.898 -0.226 RESID 120 (A): CA 55.472 55.472 55.271 0.201 RESID 120 (A): CB 18.454 18.454 17.855 0.599 RESID 120 (A): H 8.805 8.805 8.254 0.551 RESID 121 (A): N 119.852 119.852 120.285 -0.433 RESID 121 (A): HA 4.088 4.088 3.992 0.096 RESID 121 (A): CA 54.946 54.946 54.960 -0.014 RESID 121 (A): CB 17.678 17.678 18.213 -0.535 RESID 121 (A): H 7.976 7.976 7.849 0.127 RESID 122 (E): N 118.977 118.977 117.962 1.015 RESID 122 (E): HA 4.146 4.146 4.094 0.052 RESID 122 (E): CA 59.272 59.272 59.036 0.236 RESID 122 (E): CB 29.700 29.700 29.764 -0.064 RESID 122 (E): H 7.369 7.369 7.705 -0.336 RESID 123 (M): N 116.735 116.735 117.762 -1.027 RESID 123 (M): HA 3.941 3.941 4.207 -0.266 RESID 123 (M): CA 60.416 60.416 58.239 2.177 RESID 123 (M): CB 33.973 33.973 31.681 2.292 RESID 123 (M): H 8.794 8.794 8.150 0.644 RESID 124 (T): N 112.866 112.866 110.486 2.380 RESID 124 (T): HA 4.605 4.605 4.387 0.218 RESID 124 (T): CA 64.742 64.742 65.347 -0.605 RESID 124 (T): CB 68.392 68.392 68.646 -0.254 RESID 124 (T): H 8.622 8.622 8.249 0.373 RESID 125 (E): N 125.722 125.722 120.538 5.184 RESID 125 (E): HA 4.143 4.143 4.179 -0.036 RESID 125 (E): CA 59.639 59.639 57.931 1.708 RESID 125 (E): H 8.054 8.054 7.594 0.460 RESID 126 (R): N 114.393 114.393 117.840 -3.447 RESID 126 (R): HA 4.373 4.373 4.319 0.054 RESID 126 (R): CA 56.472 56.472 56.836 -0.364 RESID 126 (R): CB 31.800 31.800 30.998 0.802 RESID 126 (R): H 7.703 7.703 7.798 -0.095 RESID 127 (G): N 107.070 107.070 106.328 0.742 RESID 127 (G): CA 46.200 46.200 45.666 0.534 RESID 127 (G): H 7.759 7.759 8.181 -0.422 RESID 128 (L): N 116.338 116.338 117.112 -0.774 RESID 128 (L): HA 4.371 4.371 4.653 -0.282 RESID 128 (L): CA 55.572 55.572 54.723 0.849 RESID 128 (L): CB 42.427 42.427 43.229 -0.802 RESID 128 (L): H 8.293 8.293 7.597 0.696 RESID 129 (A): N 116.379 116.379 119.843 -3.464 RESID 129 (A): HA 5.130 5.130 4.985 0.145 RESID 129 (A): CA 50.142 50.142 51.034 -0.892 RESID 129 (A): CB 23.308 23.308 22.407 0.901 RESID 129 (A): H 7.351 7.351 7.373 -0.022 RESID 130 (R): N 115.969 115.969 120.757 -4.788 RESID 130 (R): HA 4.922 4.922 4.852 0.070 RESID 130 (R): CA 53.189 53.189 54.648 -1.459 RESID 130 (R): CB 33.453 33.453 34.384 -0.931 RESID 130 (R): H 8.771 8.771 8.914 -0.143 RESID 131 (M): N 120.973 120.973 123.635 -2.662 RESID 131 (M): HA 4.415 4.415 4.492 -0.077 RESID 131 (M): CA 55.677 55.677 56.511 -0.834 RESID 131 (M): CB 31.527 31.527 32.436 -0.909 RESID 131 (M): H 8.910 8.910 8.695 0.215 N HA C CA CB H RESID 74 (T): -0.272 -0.088 ----- -0.027 -1.448 0.157 RESID 75 (V): 2.514 0.308 ----- -1.040 1.824 0.225 RESID 76 (I): 3.508 -0.227 ----- -0.318 -0.672 0.683 RESID 77 (L): -0.945 -0.281 ----- -0.418 -0.459 0.051 RESID 78 (D): -1.954 0.022 ----- -0.592 0.063 -0.075 RESID 79 (T): 4.016 -0.304 ----- 1.464 -2.524 0.905 RESID 80 (S): 0.680 -0.110 ----- 1.531 -0.514 0.052 RESID 81 (E): 0.592 0.244 ----- -0.237 0.436 -0.015 RESID 82 (L): -1.934 0.103 ----- -1.489 0.790 -0.414 RESID 83 (V): 1.056 -0.136 ----- -0.182 -0.348 0.289 RESID 84 (T): -3.848 0.567 ----- -0.639 -0.117 -0.221 RESID 85 (V): -7.983 0.388 ----- -1.986 -0.595 0.487 RESID 86 (V): -12.089 -0.438 ----- 2.005 -0.837 -0.125 RESID 87 (A): -3.342 -0.163 ----- 1.091 -0.454 0.065 RESID 88 (L): -0.134 -0.079 ----- -0.974 0.177 0.227 RESID 89 (V): -1.358 0.047 ----- -1.117 1.033 -0.140 RESID 90 (K): -3.665 0.375 ----- -0.240 1.515 -0.171 RESID 91 (L): -1.186 -0.033 ----- -0.394 -0.179 0.466 RESID 92 (H): -1.144 0.245 ----- 0.536 0.068 -0.042 RESID 93 (T): 1.894 0.020 ----- -0.909 -0.881 0.181 RESID 94 (D): -6.252 -0.190 ----- 0.829 0.473 -0.387 RESID 95 (A): -1.410 0.584 ----- 0.637 1.518 -0.766 RESID 96 (L): 1.159 0.756 ----- -1.180 0.537 0.163 RESID 97 (H): -3.021 -0.169 ----- 1.749 0.205 0.521 RESID 98 (A): -3.595 -0.535 ----- 2.600 0.256 -0.491 RESID 99 (T): -3.996 0.459 ----- -1.129 1.297 2.067 RESID 100 (R): 4.714 0.114 ----- 0.765 1.189 1.408 RESID 101 (D): 3.521 -0.099 ----- -0.685 -1.978 0.434 RESID 102 (E): 0.023 0.275 ----- -1.870 0.542 -0.330 RESID 103 (P): ----- 0.664 ----- 0.181 0.590 ----- RESID 104 (V): -1.199 0.257 ----- 0.001 2.128 -0.034 RESID 105 (A): -2.161 0.604 ----- -0.598 -0.202 0.249 RESID 106 (F): 5.691 0.750 ----- 1.376 0.691 0.661 RESID 107 (V): 2.026 -0.084 ----- -0.250 1.194 -0.260 RESID 108 (L): 0.909 -0.475 ----- 0.016 -2.250 -0.689 RESID 109 (P): ----- -0.823 ----- 0.137 0.719 ----- RESID 110 (G): 0.037 ----- ----- -0.421 ----- 0.650 RESID 111 (T): -0.938 -0.243 ----- 1.449 -0.378 0.132 RESID 112 (A): 2.132 1.127 ----- -0.902 0.284 0.363 RESID 113 (F): -5.057 -0.204 ----- 1.248 -3.251 0.528 RESID 114 (R): -7.240 0.561 ----- -0.601 4.179 0.576 RESID 115 (V): -3.601 0.121 ----- -0.483 1.770 -0.307 RESID 116 (S): 0.719 0.045 ----- -0.022 1.079 0.134 RESID 117 (A): -3.217 0.037 ----- 0.443 -0.590 0.908 RESID 118 (G): 1.177 ----- ----- 0.813 ----- 0.484 RESID 119 (V): 1.676 0.155 ----- -0.086 0.104 -0.136 RESID 120 (A): 1.323 -0.226 ----- 0.201 0.599 0.551 RESID 121 (A): -0.433 0.096 ----- -0.014 -0.535 0.127 RESID 122 (E): 1.015 0.052 ----- 0.236 -0.064 -0.336 RESID 123 (M): -1.027 -0.266 ----- 2.177 2.292 0.644 RESID 124 (T): 2.380 0.218 ----- -0.605 -0.254 0.373 RESID 125 (E): 5.184 -0.036 ----- 1.708 ----- 0.460 RESID 126 (R): -3.447 0.054 ----- -0.364 0.802 -0.095 RESID 127 (G): 0.742 ----- ----- 0.534 ----- -0.422 RESID 128 (L): -0.774 -0.282 ----- 0.849 -0.802 0.696 RESID 129 (A): -3.464 0.145 ----- -0.892 0.901 -0.022 RESID 130 (R): -4.788 0.070 ----- -1.459 -0.931 -0.143 RESID 131 (M): -2.662 -0.077 ----- -0.834 -0.909 0.215 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 57 Average Difference: 0.827 +/- 3.356 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 62 Average Difference: -0.080 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 59 Average Difference: -0.020 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 55 Average Difference: -0.134 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 57 Average Difference: -0.183 +/- 0.492 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 118.241 1.488 RESID 73 (D): HA 4.620 4.620 4.684 -0.064 RESID 73 (D): CA 54.246 54.246 55.204 -0.958 RESID 73 (D): CB 41.077 41.077 41.342 -0.265 RESID 73 (D): H 8.508 8.508 8.511 -0.003 RESID 74 (T): N 114.613 114.613 115.239 -0.626 RESID 74 (T): HA 4.328 4.328 4.366 -0.038 RESID 74 (T): CA 62.046 62.046 62.491 -0.445 RESID 74 (T): CB 69.779 69.779 70.469 -0.690 RESID 74 (T): H 8.047 8.047 7.876 0.171 RESID 75 (V): N 123.803 123.803 120.500 3.303 RESID 75 (V): HA 4.123 4.123 3.781 0.342 RESID 75 (V): CA 62.272 62.272 63.326 -1.054 RESID 75 (V): CB 32.873 32.873 30.673 2.200 RESID 75 (V): H 8.225 8.225 7.861 0.364 RESID 76 (I): N 126.050 126.050 121.241 4.809 RESID 76 (I): HA 4.172 4.172 4.402 -0.230 RESID 76 (I): CA 60.469 60.469 60.690 -0.221 RESID 76 (I): CB 38.570 38.570 39.691 -1.121 RESID 76 (I): H 8.349 8.349 7.662 0.687 RESID 77 (L): N 127.505 127.505 127.373 0.132 RESID 77 (L): HA 4.374 4.374 4.649 -0.275 RESID 77 (L): CA 55.042 55.042 54.884 0.158 RESID 77 (L): CB 42.700 42.700 43.127 -0.427 RESID 77 (L): H 8.408 8.408 8.363 0.045 RESID 78 (D): N 122.422 122.422 123.637 -1.215 RESID 78 (D): HA 4.809 4.809 4.855 -0.046 RESID 78 (D): CA 53.746 53.746 54.147 -0.401 RESID 78 (D): CB 41.327 41.327 42.050 -0.723 RESID 78 (D): H 8.468 8.468 8.736 -0.268 RESID 79 (T): N 115.682 115.682 112.494 3.188 RESID 79 (T): HA 4.237 4.237 4.677 -0.440 RESID 79 (T): CA 62.272 62.272 61.690 0.582 RESID 79 (T): CB 68.766 68.766 70.930 -2.164 RESID 79 (T): H 8.447 8.447 7.618 0.829 RESID 80 (S): N 118.485 118.485 119.299 -0.814 RESID 80 (S): HA 4.349 4.349 4.443 -0.094 RESID 80 (S): CA 60.346 60.346 58.051 2.295 RESID 80 (S): CB 63.372 63.372 64.023 -0.651 RESID 80 (S): H 8.521 8.521 8.529 -0.008 RESID 81 (E): N 121.082 121.082 121.258 -0.176 RESID 81 (E): HA 4.399 4.399 4.093 0.306 RESID 81 (E): CA 55.946 55.946 56.641 -0.695 RESID 81 (E): CB 30.073 30.073 29.358 0.715 RESID 81 (E): H 8.192 8.192 8.341 -0.149 RESID 82 (L): N 120.855 120.855 123.538 -2.683 RESID 82 (L): HA 4.486 4.486 4.470 0.016 RESID 82 (L): CA 54.319 54.319 55.922 -1.603 RESID 82 (L): CB 43.302 43.302 42.229 1.073 RESID 82 (L): H 7.804 7.804 8.434 -0.630 RESID 83 (V): N 119.700 119.700 117.530 2.170 RESID 83 (V): HA 4.429 4.429 4.581 -0.152 RESID 83 (V): CA 60.069 60.069 59.859 0.210 RESID 83 (V): CB 34.830 34.830 34.456 0.374 RESID 83 (V): H 9.270 9.270 9.057 0.213 RESID 84 (T): N 118.866 118.866 123.414 -4.548 RESID 84 (T): HA 4.838 4.838 4.263 0.575 RESID 84 (T): CA 62.246 62.246 63.573 -1.327 RESID 84 (T): CB 68.463 68.463 68.954 -0.491 RESID 84 (T): H 8.380 8.380 8.640 -0.260 RESID 85 (V): N 120.684 120.684 128.129 -7.445 RESID 85 (V): HA 4.786 4.786 4.432 0.354 RESID 85 (V): CA 57.719 57.719 60.742 -3.023 RESID 85 (V): CB 35.000 35.000 35.671 -0.671 RESID 85 (V): H 8.678 8.678 8.209 0.469 RESID 86 (V): N 116.897 116.897 128.591 -11.694 RESID 86 (V): HA 4.583 4.583 5.092 -0.509 RESID 86 (V): CA 60.546 60.546 58.487 2.059 RESID 86 (V): CB 34.700 34.700 35.461 -0.761 RESID 86 (V): H 8.926 8.926 8.692 0.234 RESID 87 (A): N 127.774 127.774 130.145 -2.371 RESID 87 (A): HA 4.357 4.357 4.497 -0.140 RESID 87 (A): CA 53.527 53.527 52.385 1.142 RESID 87 (A): CB 19.248 19.248 19.840 -0.592 RESID 87 (A): H 8.508 8.508 8.473 0.035 RESID 88 (L): N 122.162 122.162 120.939 1.223 RESID 88 (L): HA 4.565 4.565 4.610 -0.045 RESID 88 (L): CA 55.019 55.019 55.390 -0.371 RESID 88 (L): CB 42.700 42.700 42.828 -0.128 RESID 88 (L): H 9.104 9.104 8.873 0.231 RESID 89 (V): N 112.263 112.263 113.913 -1.650 RESID 89 (V): HA 4.532 4.532 4.452 0.080 RESID 89 (V): CA 58.446 58.446 59.358 -0.912 RESID 89 (V): CB 36.300 36.300 34.690 1.610 RESID 89 (V): H 7.444 7.444 7.386 0.058 RESID 90 (K): N 118.799 118.799 122.391 -3.592 RESID 90 (K): HA 4.582 4.582 4.254 0.328 RESID 90 (K): CA 56.946 56.946 57.352 -0.407 RESID 90 (K): CB 32.573 32.573 31.020 1.554 RESID 90 (K): H 8.198 8.198 8.399 -0.201 RESID 91 (L): N 124.814 124.814 125.752 -0.938 RESID 91 (L): HA 4.750 4.750 4.827 -0.077 RESID 91 (L): CA 54.132 54.132 54.395 -0.264 RESID 91 (L): CB 46.400 46.400 46.437 -0.037 RESID 91 (L): H 8.351 8.351 7.873 0.478 RESID 92 (H): N 121.971 121.971 123.246 -1.275 RESID 92 (H): HA 5.112 5.112 4.859 0.253 RESID 92 (H): CA 55.553 55.553 55.157 0.396 RESID 92 (H): CB 30.227 30.227 30.157 0.070 RESID 92 (H): H 8.555 8.555 8.612 -0.057 RESID 93 (T): N 119.332 119.332 117.534 1.798 RESID 93 (T): HA 4.492 4.492 4.475 0.017 RESID 93 (T): CA 59.546 59.546 60.415 -0.869 RESID 93 (T): CB 69.472 69.472 70.303 -0.831 RESID 93 (T): H 8.182 8.182 7.986 0.196 RESID 94 (D): N 121.861 121.861 127.162 -5.301 RESID 94 (D): HA 4.979 4.979 5.232 -0.253 RESID 94 (D): CA 53.673 53.673 53.442 0.231 RESID 94 (D): CB 41.027 41.027 41.128 -0.101 RESID 94 (D): H 8.133 8.133 8.500 -0.367 RESID 95 (A): N 125.785 125.785 126.985 -1.200 RESID 95 (A): HA 5.153 5.153 4.691 0.462 RESID 95 (A): CA 50.916 50.916 50.747 0.169 RESID 95 (A): CB 24.090 24.090 21.556 2.534 RESID 95 (A): H 7.992 7.992 8.230 -0.238 RESID 96 (L): N 120.726 120.726 124.843 -4.117 RESID 96 (L): HA 5.311 5.311 4.478 0.833 RESID 96 (L): CA 53.416 53.416 53.508 -0.092 RESID 96 (L): CB 46.000 46.000 42.239 3.761 RESID 96 (L): H 8.661 8.661 8.596 0.065 RESID 97 (H): N 121.175 121.175 126.007 -4.832 RESID 97 (H): HA 4.269 4.269 4.341 -0.072 RESID 97 (H): CA 58.316 58.316 56.946 1.370 RESID 97 (H): CB 30.973 30.973 30.878 0.095 RESID 97 (H): H 8.725 8.725 8.384 0.341 RESID 98 (A): N 126.618 126.618 130.014 -3.396 RESID 98 (A): HA 3.759 3.759 4.309 -0.550 RESID 98 (A): CA 56.672 56.672 53.948 2.724 RESID 98 (A): CB 19.377 19.377 19.367 0.010 RESID 98 (A): H 8.260 8.260 8.643 -0.383 RESID 99 (T): N 107.369 107.369 112.584 -5.215 RESID 99 (T): HA 4.584 4.584 4.217 0.367 RESID 99 (T): CA 61.872 61.872 63.591 -1.719 RESID 99 (T): CB 70.442 70.442 69.038 1.404 RESID 99 (T): H 10.304 10.304 8.154 2.150 RESID 100 (R): N 124.395 124.395 120.690 3.705 RESID 100 (R): HA 4.567 4.567 4.510 0.057 RESID 100 (R): CA 55.246 55.246 54.755 0.490 RESID 100 (R): CB 32.673 32.673 31.445 1.228 RESID 100 (R): H 9.037 9.037 7.649 1.388 RESID 101 (D): N 124.596 124.596 120.302 4.294 RESID 101 (D): HA 4.733 4.733 4.787 -0.054 RESID 101 (D): CA 52.916 52.916 53.725 -0.809 RESID 101 (D): CB 38.097 38.097 40.498 -2.401 RESID 101 (D): H 8.898 8.898 8.485 0.413 RESID 102 (E): N 121.916 121.916 122.094 -0.178 RESID 102 (E): HA 4.918 4.918 4.630 0.288 RESID 102 (E): CA 52.546 52.546 54.312 -1.766 RESID 102 (E): CB 33.062 33.062 32.282 0.779 RESID 102 (E): H 7.876 7.876 8.232 -0.356 RESID 103 (P): HA 5.099 5.099 4.444 0.655 RESID 103 (P): CA 62.689 62.689 62.541 0.148 RESID 103 (P): CB 33.140 33.140 32.474 0.666 RESID 104 (V): N 118.661 118.661 120.007 -1.346 RESID 104 (V): HA 4.403 4.403 4.140 0.263 RESID 104 (V): CA 61.216 61.216 61.208 0.008 RESID 104 (V): CB 35.543 35.543 33.373 2.170 RESID 104 (V): H 8.362 8.362 7.862 0.500 RESID 105 (A): N 126.902 126.902 129.092 -2.190 RESID 105 (A): HA 5.170 5.170 4.567 0.603 RESID 105 (A): CA 51.622 51.622 52.214 -0.592 RESID 105 (A): CB 21.017 21.017 21.001 0.016 RESID 105 (A): H 8.726 8.726 8.363 0.363 RESID 106 (F): N 119.156 119.156 113.436 5.720 RESID 106 (F): HA 5.236 5.236 4.503 0.733 RESID 106 (F): CA 56.646 56.646 55.243 1.403 RESID 106 (F): CB 41.300 41.300 40.176 1.124 RESID 106 (F): H 7.597 7.597 6.917 0.680 RESID 107 (V): N 120.344 120.344 118.256 2.088 RESID 107 (V): HA 4.219 4.219 4.328 -0.109 RESID 107 (V): CA 59.546 59.546 59.740 -0.194 RESID 107 (V): CB 35.200 35.200 34.153 1.047 RESID 107 (V): H 8.267 8.267 8.525 -0.258 RESID 108 (L): N 121.820 121.820 120.756 1.064 RESID 108 (L): HA 4.429 4.429 4.897 -0.468 RESID 108 (L): CA 51.866 51.866 51.958 -0.091 RESID 108 (L): CB 41.100 41.100 43.451 -2.351 RESID 108 (L): H 7.737 7.737 8.416 -0.679 RESID 109 (P): HA 3.711 3.711 4.503 -0.792 RESID 109 (P): CA 63.672 63.672 63.552 0.120 RESID 109 (P): CB 31.073 31.073 30.340 0.733 RESID 110 (G): N 112.032 112.032 112.030 0.002 RESID 110 (G): CA 44.843 44.843 45.258 -0.416 RESID 110 (G): H 9.026 9.026 8.381 0.645 RESID 111 (T): N 119.141 119.141 119.858 -0.717 RESID 111 (T): HA 4.330 4.330 4.568 -0.238 RESID 111 (T): CA 63.346 63.346 61.832 1.514 RESID 111 (T): CB 69.512 69.512 69.847 -0.335 RESID 111 (T): H 8.039 8.039 7.900 0.139 RESID 112 (A): N 131.125 131.125 129.274 1.851 RESID 112 (A): HA 5.707 5.707 4.550 1.157 RESID 112 (A): CA 50.312 50.312 51.238 -0.926 RESID 112 (A): CB 19.922 19.922 19.607 0.315 RESID 112 (A): H 8.900 8.900 8.524 0.376 RESID 113 (F): N 116.476 116.476 121.502 -5.026 RESID 113 (F): HA 4.658 4.658 4.883 -0.225 RESID 113 (F): CA 56.672 56.672 55.434 1.238 RESID 113 (F): CB 38.393 38.393 41.618 -3.225 RESID 113 (F): H 9.220 9.220 8.641 0.579 RESID 114 (R): N 117.116 117.116 123.773 -6.657 RESID 114 (R): HA 5.640 5.640 5.024 0.616 RESID 114 (R): CA 55.070 55.070 55.840 -0.770 RESID 114 (R): CB 34.900 34.900 30.732 4.168 RESID 114 (R): H 9.145 9.145 8.587 0.558 RESID 115 (V): N 113.755 113.755 118.503 -4.748 RESID 115 (V): HA 4.853 4.853 4.728 0.125 RESID 115 (V): CA 58.772 58.772 59.307 -0.535 RESID 115 (V): CB 37.500 37.500 35.420 2.080 RESID 115 (V): H 8.441 8.441 8.699 -0.258 RESID 116 (S): N 115.947 115.947 115.252 0.695 RESID 116 (S): HA 4.530 4.530 4.507 0.023 RESID 116 (S): CA 58.168 58.168 58.083 0.085 RESID 116 (S): CB 64.399 64.399 63.608 0.791 RESID 116 (S): H 8.723 8.723 8.500 0.223 RESID 117 (A): N 123.625 123.625 126.835 -3.210 RESID 117 (A): HA 3.980 3.980 3.942 0.038 RESID 117 (A): CA 55.772 55.772 55.473 0.299 RESID 117 (A): CB 18.110 18.110 18.688 -0.578 RESID 117 (A): H 9.143 9.143 8.284 0.859 RESID 118 (G): N 106.332 106.332 104.381 1.951 RESID 118 (G): CA 46.900 46.900 46.105 0.795 RESID 118 (G): H 8.937 8.937 8.475 0.462 RESID 119 (V): N 124.965 124.965 123.022 1.943 RESID 119 (V): HA 3.843 3.843 3.761 0.082 RESID 119 (V): CA 65.816 65.816 65.333 0.483 RESID 119 (V): CB 31.967 31.967 31.423 0.544 RESID 119 (V): H 7.376 7.376 7.536 -0.160 RESID 120 (A): N 122.605 122.605 121.918 0.687 RESID 120 (A): HA 3.672 3.672 3.912 -0.240 RESID 120 (A): CA 55.472 55.472 55.383 0.089 RESID 120 (A): CB 18.454 18.454 17.980 0.475 RESID 120 (A): H 8.805 8.805 8.428 0.377 RESID 121 (A): N 119.852 119.852 120.290 -0.438 RESID 121 (A): HA 4.088 4.088 4.009 0.079 RESID 121 (A): CA 54.946 54.946 54.915 0.031 RESID 121 (A): CB 17.678 17.678 18.294 -0.617 RESID 121 (A): H 7.976 7.976 7.899 0.077 RESID 122 (E): N 118.977 118.977 118.462 0.515 RESID 122 (E): HA 4.146 4.146 4.168 -0.022 RESID 122 (E): CA 59.272 59.272 58.697 0.575 RESID 122 (E): CB 29.700 29.700 29.479 0.221 RESID 122 (E): H 7.369 7.369 7.715 -0.346 RESID 123 (M): N 116.735 116.735 117.564 -0.829 RESID 123 (M): HA 3.941 3.941 4.181 -0.240 RESID 123 (M): CA 60.416 60.416 58.126 2.290 RESID 123 (M): CB 33.973 33.973 31.729 2.244 RESID 123 (M): H 8.794 8.794 8.014 0.780 RESID 124 (T): N 112.866 112.866 110.132 2.734 RESID 124 (T): HA 4.605 4.605 4.336 0.269 RESID 124 (T): CA 64.742 64.742 64.975 -0.234 RESID 124 (T): CB 68.392 68.392 68.690 -0.298 RESID 124 (T): H 8.622 8.622 8.206 0.416 RESID 125 (E): N 125.722 125.722 120.627 5.095 RESID 125 (E): HA 4.143 4.143 4.132 0.011 RESID 125 (E): CA 59.639 59.639 58.244 1.395 RESID 125 (E): H 8.054 8.054 7.512 0.542 RESID 126 (R): N 114.393 114.393 117.638 -3.245 RESID 126 (R): HA 4.373 4.373 4.273 0.100 RESID 126 (R): CA 56.472 56.472 56.864 -0.391 RESID 126 (R): CB 31.800 31.800 30.715 1.085 RESID 126 (R): H 7.703 7.703 7.859 -0.156 RESID 127 (G): N 107.070 107.070 105.375 1.695 RESID 127 (G): CA 46.200 46.200 45.471 0.729 RESID 127 (G): H 7.759 7.759 8.200 -0.441 RESID 128 (L): N 116.338 116.338 117.506 -1.168 RESID 128 (L): HA 4.371 4.371 4.659 -0.288 RESID 128 (L): CA 55.572 55.572 54.786 0.786 RESID 128 (L): CB 42.427 42.427 43.258 -0.831 RESID 128 (L): H 8.293 8.293 7.651 0.642 RESID 129 (A): N 116.379 116.379 119.147 -2.768 RESID 129 (A): HA 5.130 5.130 4.896 0.234 RESID 129 (A): CA 50.142 50.142 50.852 -0.710 RESID 129 (A): CB 23.308 23.308 22.415 0.893 RESID 129 (A): H 7.351 7.351 7.427 -0.076 RESID 130 (R): N 115.969 115.969 120.784 -4.815 RESID 130 (R): HA 4.922 4.922 4.858 0.064 RESID 130 (R): CA 53.189 53.189 54.502 -1.313 RESID 130 (R): CB 33.453 33.453 34.578 -1.125 RESID 130 (R): H 8.771 8.771 8.639 0.132 RESID 131 (M): N 120.973 120.973 123.679 -2.706 RESID 131 (M): HA 4.415 4.415 4.345 0.070 RESID 131 (M): CA 55.677 55.677 56.782 -1.105 RESID 131 (M): CB 31.527 31.527 31.998 -0.471 RESID 131 (M): H 8.910 8.910 8.713 0.197 N HA C CA CB H RESID 74 (T): -0.626 -0.038 ----- -0.445 -0.690 0.171 RESID 75 (V): 3.303 0.342 ----- -1.054 2.200 0.364 RESID 76 (I): 4.809 -0.230 ----- -0.221 -1.121 0.687 RESID 77 (L): 0.132 -0.275 ----- 0.158 -0.427 0.045 RESID 78 (D): -1.215 -0.046 ----- -0.401 -0.723 -0.268 RESID 79 (T): 3.188 -0.440 ----- 0.582 -2.164 0.829 RESID 80 (S): -0.814 -0.094 ----- 2.295 -0.651 -0.008 RESID 81 (E): -0.176 0.306 ----- -0.695 0.715 -0.149 RESID 82 (L): -2.683 0.016 ----- -1.603 1.073 -0.630 RESID 83 (V): 2.170 -0.152 ----- 0.210 0.374 0.213 RESID 84 (T): -4.548 0.575 ----- -1.327 -0.491 -0.260 RESID 85 (V): -7.445 0.354 ----- -3.023 -0.671 0.469 RESID 86 (V): -11.694 -0.509 ----- 2.059 -0.761 0.234 RESID 87 (A): -2.371 -0.140 ----- 1.142 -0.592 0.035 RESID 88 (L): 1.223 -0.045 ----- -0.371 -0.128 0.231 RESID 89 (V): -1.650 0.080 ----- -0.912 1.610 0.058 RESID 90 (K): -3.592 0.328 ----- -0.407 1.554 -0.201 RESID 91 (L): -0.938 -0.077 ----- -0.264 -0.037 0.478 RESID 92 (H): -1.275 0.253 ----- 0.396 0.070 -0.057 RESID 93 (T): 1.798 0.017 ----- -0.869 -0.831 0.196 RESID 94 (D): -5.301 -0.253 ----- 0.231 -0.101 -0.367 RESID 95 (A): -1.200 0.462 ----- 0.169 2.534 -0.238 RESID 96 (L): -4.117 0.833 ----- -0.092 3.761 0.065 RESID 97 (H): -4.832 -0.072 ----- 1.370 0.095 0.341 RESID 98 (A): -3.396 -0.550 ----- 2.724 0.010 -0.383 RESID 99 (T): -5.215 0.367 ----- -1.719 1.404 2.150 RESID 100 (R): 3.705 0.057 ----- 0.490 1.228 1.388 RESID 101 (D): 4.294 -0.054 ----- -0.809 -2.401 0.413 RESID 102 (E): -0.178 0.288 ----- -1.766 0.779 -0.356 RESID 103 (P): ----- 0.655 ----- 0.148 0.666 ----- RESID 104 (V): -1.346 0.263 ----- 0.008 2.170 0.500 RESID 105 (A): -2.190 0.603 ----- -0.592 0.016 0.363 RESID 106 (F): 5.720 0.733 ----- 1.403 1.124 0.680 RESID 107 (V): 2.088 -0.109 ----- -0.194 1.047 -0.258 RESID 108 (L): 1.064 -0.468 ----- -0.091 -2.351 -0.679 RESID 109 (P): ----- -0.792 ----- 0.120 0.733 ----- RESID 110 (G): 0.002 ----- ----- -0.416 ----- 0.645 RESID 111 (T): -0.717 -0.238 ----- 1.514 -0.335 0.139 RESID 112 (A): 1.851 1.157 ----- -0.926 0.315 0.376 RESID 113 (F): -5.026 -0.225 ----- 1.238 -3.225 0.579 RESID 114 (R): -6.657 0.616 ----- -0.770 4.168 0.558 RESID 115 (V): -4.748 0.125 ----- -0.535 2.080 -0.258 RESID 116 (S): 0.695 0.023 ----- 0.085 0.791 0.223 RESID 117 (A): -3.210 0.038 ----- 0.299 -0.578 0.859 RESID 118 (G): 1.951 ----- ----- 0.795 ----- 0.462 RESID 119 (V): 1.943 0.082 ----- 0.483 0.544 -0.160 RESID 120 (A): 0.687 -0.240 ----- 0.089 0.475 0.377 RESID 121 (A): -0.438 0.079 ----- 0.031 -0.617 0.077 RESID 122 (E): 0.515 -0.022 ----- 0.575 0.221 -0.346 RESID 123 (M): -0.829 -0.240 ----- 2.290 2.244 0.780 RESID 124 (T): 2.734 0.269 ----- -0.234 -0.298 0.416 RESID 125 (E): 5.095 0.011 ----- 1.395 ----- 0.542 RESID 126 (R): -3.245 0.100 ----- -0.391 1.085 -0.156 RESID 127 (G): 1.695 ----- ----- 0.729 ----- -0.441 RESID 128 (L): -1.168 -0.288 ----- 0.786 -0.831 0.642 RESID 129 (A): -2.768 0.234 ----- -0.710 0.893 -0.076 RESID 130 (R): -4.815 0.064 ----- -1.313 -1.125 0.132 RESID 131 (M): -2.706 0.070 ----- -1.105 -0.471 0.197 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 57 Average Difference: 0.894 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 62 Average Difference: -0.077 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 59 Average Difference: 0.007 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 55 Average Difference: -0.256 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 57 Average Difference: -0.204 +/- 0.486 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.434 2.295 RESID 73 (D): HA 4.620 4.620 4.701 -0.081 RESID 73 (D): CA 54.246 54.246 54.972 -0.726 RESID 73 (D): CB 41.077 41.077 41.659 -0.582 RESID 73 (D): H 8.508 8.508 8.603 -0.095 RESID 74 (T): N 114.613 114.613 115.773 -1.160 RESID 74 (T): HA 4.328 4.328 4.522 -0.194 RESID 74 (T): CA 62.046 62.046 62.340 -0.294 RESID 74 (T): CB 69.779 69.779 71.186 -1.407 RESID 74 (T): H 8.047 8.047 7.884 0.163 RESID 75 (V): N 123.803 123.803 121.758 2.045 RESID 75 (V): HA 4.123 4.123 3.856 0.267 RESID 75 (V): CA 62.272 62.272 62.745 -0.473 RESID 75 (V): CB 32.873 32.873 31.199 1.674 RESID 75 (V): H 8.225 8.225 8.034 0.191 RESID 76 (I): N 126.050 126.050 122.105 3.945 RESID 76 (I): HA 4.172 4.172 4.439 -0.267 RESID 76 (I): CA 60.469 60.469 60.110 0.359 RESID 76 (I): CB 38.570 38.570 37.009 1.561 RESID 76 (I): H 8.349 8.349 7.855 0.494 RESID 77 (L): N 127.505 127.505 127.854 -0.349 RESID 77 (L): HA 4.374 4.374 4.670 -0.296 RESID 77 (L): CA 55.042 55.042 55.145 -0.103 RESID 77 (L): CB 42.700 42.700 43.520 -0.820 RESID 77 (L): H 8.408 8.408 8.434 -0.026 RESID 78 (D): N 122.422 122.422 123.389 -0.967 RESID 78 (D): HA 4.809 4.809 4.783 0.026 RESID 78 (D): CA 53.746 53.746 54.397 -0.651 RESID 78 (D): CB 41.327 41.327 41.546 -0.219 RESID 78 (D): H 8.468 8.468 8.586 -0.118 RESID 79 (T): N 115.682 115.682 111.480 4.202 RESID 79 (T): HA 4.237 4.237 4.603 -0.366 RESID 79 (T): CA 62.272 62.272 60.453 1.819 RESID 79 (T): CB 68.766 68.766 71.383 -2.617 RESID 79 (T): H 8.447 8.447 7.521 0.926 RESID 80 (S): N 118.485 118.485 117.494 0.991 RESID 80 (S): HA 4.349 4.349 4.592 -0.243 RESID 80 (S): CA 60.346 60.346 57.745 2.601 RESID 80 (S): CB 63.372 63.372 64.674 -1.302 RESID 80 (S): H 8.521 8.521 8.232 0.289 RESID 81 (E): N 121.082 121.082 121.350 -0.268 RESID 81 (E): HA 4.399 4.399 4.082 0.317 RESID 81 (E): CA 55.946 55.946 56.093 -0.147 RESID 81 (E): CB 30.073 30.073 29.352 0.721 RESID 81 (E): H 8.192 8.192 8.455 -0.263 RESID 82 (L): N 120.855 120.855 122.052 -1.197 RESID 82 (L): HA 4.486 4.486 4.395 0.091 RESID 82 (L): CA 54.319 54.319 55.768 -1.449 RESID 82 (L): CB 43.302 43.302 42.412 0.890 RESID 82 (L): H 7.804 7.804 8.245 -0.441 RESID 83 (V): N 119.700 119.700 118.526 1.174 RESID 83 (V): HA 4.429 4.429 4.538 -0.109 RESID 83 (V): CA 60.069 60.069 60.219 -0.151 RESID 83 (V): CB 34.830 34.830 34.924 -0.094 RESID 83 (V): H 9.270 9.270 8.959 0.311 RESID 84 (T): N 118.866 118.866 122.744 -3.878 RESID 84 (T): HA 4.838 4.838 4.233 0.605 RESID 84 (T): CA 62.246 62.246 63.364 -1.118 RESID 84 (T): CB 68.463 68.463 69.193 -0.730 RESID 84 (T): H 8.380 8.380 8.558 -0.178 RESID 85 (V): N 120.684 120.684 128.367 -7.683 RESID 85 (V): HA 4.786 4.786 4.234 0.552 RESID 85 (V): CA 57.719 57.719 60.791 -3.072 RESID 85 (V): CB 35.000 35.000 35.715 -0.715 RESID 85 (V): H 8.678 8.678 8.185 0.493 RESID 86 (V): N 116.897 116.897 129.061 -12.164 RESID 86 (V): HA 4.583 4.583 5.046 -0.463 RESID 86 (V): CA 60.546 60.546 58.437 2.109 RESID 86 (V): CB 34.700 34.700 35.599 -0.899 RESID 86 (V): H 8.926 8.926 8.894 0.032 RESID 87 (A): N 127.774 127.774 131.061 -3.287 RESID 87 (A): HA 4.357 4.357 4.516 -0.159 RESID 87 (A): CA 53.527 53.527 52.425 1.102 RESID 87 (A): CB 19.248 19.248 19.761 -0.513 RESID 87 (A): H 8.508 8.508 8.409 0.099 RESID 88 (L): N 122.162 122.162 122.096 0.066 RESID 88 (L): HA 4.565 4.565 4.573 -0.008 RESID 88 (L): CA 55.019 55.019 56.079 -1.060 RESID 88 (L): CB 42.700 42.700 42.563 0.137 RESID 88 (L): H 9.104 9.104 8.970 0.134 RESID 89 (V): N 112.263 112.263 112.468 -0.205 RESID 89 (V): HA 4.532 4.532 4.479 0.053 RESID 89 (V): CA 58.446 58.446 59.574 -1.128 RESID 89 (V): CB 36.300 36.300 35.093 1.207 RESID 89 (V): H 7.444 7.444 7.553 -0.109 RESID 90 (K): N 118.799 118.799 122.688 -3.889 RESID 90 (K): HA 4.582 4.582 4.204 0.378 RESID 90 (K): CA 56.946 56.946 57.233 -0.288 RESID 90 (K): CB 32.573 32.573 31.093 1.480 RESID 90 (K): H 8.198 8.198 8.388 -0.190 RESID 91 (L): N 124.814 124.814 125.925 -1.111 RESID 91 (L): HA 4.750 4.750 4.751 -0.001 RESID 91 (L): CA 54.132 54.132 54.524 -0.392 RESID 91 (L): CB 46.400 46.400 46.551 -0.151 RESID 91 (L): H 8.351 8.351 7.875 0.476 RESID 92 (H): N 121.971 121.971 123.300 -1.329 RESID 92 (H): HA 5.112 5.112 4.863 0.249 RESID 92 (H): CA 55.553 55.553 55.017 0.536 RESID 92 (H): CB 30.227 30.227 30.194 0.033 RESID 92 (H): H 8.555 8.555 8.572 -0.017 RESID 93 (T): N 119.332 119.332 117.602 1.730 RESID 93 (T): HA 4.492 4.492 4.492 -0.000 RESID 93 (T): CA 59.546 59.546 60.460 -0.914 RESID 93 (T): CB 69.472 69.472 70.441 -0.969 RESID 93 (T): H 8.182 8.182 7.972 0.210 RESID 94 (D): N 121.861 121.861 127.378 -5.517 RESID 94 (D): HA 4.979 4.979 5.196 -0.217 RESID 94 (D): CA 53.673 53.673 52.832 0.841 RESID 94 (D): CB 41.027 41.027 40.953 0.074 RESID 94 (D): H 8.133 8.133 8.480 -0.347 RESID 95 (A): N 125.785 125.785 127.591 -1.806 RESID 95 (A): HA 5.153 5.153 4.713 0.440 RESID 95 (A): CA 50.916 50.916 50.961 -0.045 RESID 95 (A): CB 24.090 24.090 21.772 2.318 RESID 95 (A): H 7.992 7.992 8.436 -0.444 RESID 96 (L): N 120.726 120.726 125.347 -4.621 RESID 96 (L): HA 5.311 5.311 4.480 0.831 RESID 96 (L): CA 53.416 53.416 53.775 -0.359 RESID 96 (L): CB 46.000 46.000 42.530 3.470 RESID 96 (L): H 8.661 8.661 8.599 0.062 RESID 97 (H): N 121.175 121.175 125.468 -4.293 RESID 97 (H): HA 4.269 4.269 4.373 -0.104 RESID 97 (H): CA 58.316 58.316 56.797 1.519 RESID 97 (H): CB 30.973 30.973 30.833 0.140 RESID 97 (H): H 8.725 8.725 8.086 0.639 RESID 98 (A): N 126.618 126.618 130.221 -3.603 RESID 98 (A): HA 3.759 3.759 4.317 -0.558 RESID 98 (A): CA 56.672 56.672 54.008 2.664 RESID 98 (A): CB 19.377 19.377 19.195 0.182 RESID 98 (A): H 8.260 8.260 8.621 -0.361 RESID 99 (T): N 107.369 107.369 111.811 -4.442 RESID 99 (T): HA 4.584 4.584 4.155 0.429 RESID 99 (T): CA 61.872 61.872 63.140 -1.268 RESID 99 (T): CB 70.442 70.442 69.193 1.249 RESID 99 (T): H 10.304 10.304 8.096 2.208 RESID 100 (R): N 124.395 124.395 120.087 4.308 RESID 100 (R): HA 4.567 4.567 4.457 0.110 RESID 100 (R): CA 55.246 55.246 54.555 0.691 RESID 100 (R): CB 32.673 32.673 31.160 1.513 RESID 100 (R): H 9.037 9.037 7.692 1.345 RESID 101 (D): N 124.596 124.596 120.440 4.156 RESID 101 (D): HA 4.733 4.733 4.796 -0.063 RESID 101 (D): CA 52.916 52.916 53.794 -0.878 RESID 101 (D): CB 38.097 38.097 40.579 -2.482 RESID 101 (D): H 8.898 8.898 8.479 0.419 RESID 102 (E): N 121.916 121.916 121.964 -0.048 RESID 102 (E): HA 4.918 4.918 4.632 0.286 RESID 102 (E): CA 52.546 52.546 54.194 -1.649 RESID 102 (E): CB 33.062 33.062 32.363 0.699 RESID 102 (E): H 7.876 7.876 8.240 -0.364 RESID 103 (P): HA 5.099 5.099 4.431 0.668 RESID 103 (P): CA 62.689 62.689 62.481 0.208 RESID 103 (P): CB 33.140 33.140 32.685 0.455 RESID 104 (V): N 118.661 118.661 120.179 -1.518 RESID 104 (V): HA 4.403 4.403 4.173 0.230 RESID 104 (V): CA 61.216 61.216 61.122 0.094 RESID 104 (V): CB 35.543 35.543 33.234 2.309 RESID 104 (V): H 8.362 8.362 8.225 0.137 RESID 105 (A): N 126.902 126.902 129.569 -2.667 RESID 105 (A): HA 5.170 5.170 4.534 0.636 RESID 105 (A): CA 51.622 51.622 52.468 -0.846 RESID 105 (A): CB 21.017 21.017 21.167 -0.150 RESID 105 (A): H 8.726 8.726 8.411 0.315 RESID 106 (F): N 119.156 119.156 113.970 5.186 RESID 106 (F): HA 5.236 5.236 4.577 0.659 RESID 106 (F): CA 56.646 56.646 55.347 1.299 RESID 106 (F): CB 41.300 41.300 40.369 0.931 RESID 106 (F): H 7.597 7.597 6.992 0.605 RESID 107 (V): N 120.344 120.344 118.310 2.034 RESID 107 (V): HA 4.219 4.219 4.341 -0.122 RESID 107 (V): CA 59.546 59.546 59.741 -0.195 RESID 107 (V): CB 35.200 35.200 34.169 1.030 RESID 107 (V): H 8.267 8.267 8.476 -0.209 RESID 108 (L): N 121.820 121.820 120.632 1.188 RESID 108 (L): HA 4.429 4.429 4.905 -0.476 RESID 108 (L): CA 51.866 51.866 51.918 -0.052 RESID 108 (L): CB 41.100 41.100 43.389 -2.289 RESID 108 (L): H 7.737 7.737 8.415 -0.678 RESID 109 (P): HA 3.711 3.711 4.538 -0.827 RESID 109 (P): CA 63.672 63.672 63.535 0.137 RESID 109 (P): CB 31.073 31.073 30.343 0.730 RESID 110 (G): N 112.032 112.032 111.798 0.234 RESID 110 (G): CA 44.843 44.843 45.289 -0.446 RESID 110 (G): H 9.026 9.026 8.361 0.665 RESID 111 (T): N 119.141 119.141 119.859 -0.718 RESID 111 (T): HA 4.330 4.330 4.501 -0.171 RESID 111 (T): CA 63.346 63.346 62.862 0.484 RESID 111 (T): CB 69.512 69.512 70.200 -0.688 RESID 111 (T): H 8.039 8.039 7.970 0.069 RESID 112 (A): N 131.125 131.125 129.263 1.862 RESID 112 (A): HA 5.707 5.707 4.565 1.142 RESID 112 (A): CA 50.312 50.312 51.133 -0.821 RESID 112 (A): CB 19.922 19.922 19.562 0.360 RESID 112 (A): H 8.900 8.900 8.620 0.280 RESID 113 (F): N 116.476 116.476 121.568 -5.092 RESID 113 (F): HA 4.658 4.658 4.884 -0.226 RESID 113 (F): CA 56.672 56.672 55.404 1.268 RESID 113 (F): CB 38.393 38.393 41.627 -3.234 RESID 113 (F): H 9.220 9.220 8.620 0.600 RESID 114 (R): N 117.116 117.116 123.658 -6.542 RESID 114 (R): HA 5.640 5.640 5.096 0.544 RESID 114 (R): CA 55.070 55.070 55.707 -0.637 RESID 114 (R): CB 34.900 34.900 31.051 3.849 RESID 114 (R): H 9.145 9.145 8.547 0.598 RESID 115 (V): N 113.755 113.755 117.787 -4.032 RESID 115 (V): HA 4.853 4.853 4.616 0.237 RESID 115 (V): CA 58.772 58.772 58.449 0.323 RESID 115 (V): CB 37.500 37.500 34.980 2.520 RESID 115 (V): H 8.441 8.441 8.675 -0.234 RESID 116 (S): N 115.947 115.947 114.781 1.166 RESID 116 (S): HA 4.530 4.530 4.510 0.020 RESID 116 (S): CA 58.168 58.168 57.829 0.339 RESID 116 (S): CB 64.399 64.399 64.317 0.082 RESID 116 (S): H 8.723 8.723 8.428 0.295 RESID 117 (A): N 123.625 123.625 127.454 -3.829 RESID 117 (A): HA 3.980 3.980 4.099 -0.119 RESID 117 (A): CA 55.772 55.772 54.833 0.939 RESID 117 (A): CB 18.110 18.110 18.729 -0.619 RESID 117 (A): H 9.143 9.143 8.452 0.691 RESID 118 (G): N 106.332 106.332 106.852 -0.520 RESID 118 (G): CA 46.900 46.900 46.398 0.503 RESID 118 (G): H 8.937 8.937 7.672 1.265 RESID 119 (V): N 124.965 124.965 123.517 1.448 RESID 119 (V): HA 3.843 3.843 3.798 0.045 RESID 119 (V): CA 65.816 65.816 63.817 1.999 RESID 119 (V): CB 31.967 31.967 31.256 0.710 RESID 119 (V): H 7.376 7.376 7.651 -0.275 RESID 120 (A): N 122.605 122.605 121.473 1.132 RESID 120 (A): HA 3.672 3.672 3.912 -0.240 RESID 120 (A): CA 55.472 55.472 55.300 0.172 RESID 120 (A): CB 18.454 18.454 17.872 0.582 RESID 120 (A): H 8.805 8.805 8.104 0.701 RESID 121 (A): N 119.852 119.852 120.231 -0.379 RESID 121 (A): HA 4.088 4.088 3.997 0.091 RESID 121 (A): CA 54.946 54.946 54.951 -0.005 RESID 121 (A): CB 17.678 17.678 18.214 -0.536 RESID 121 (A): H 7.976 7.976 7.860 0.116 RESID 122 (E): N 118.977 118.977 118.149 0.828 RESID 122 (E): HA 4.146 4.146 4.119 0.027 RESID 122 (E): CA 59.272 59.272 59.030 0.242 RESID 122 (E): CB 29.700 29.700 29.657 0.043 RESID 122 (E): H 7.369 7.369 7.736 -0.367 RESID 123 (M): N 116.735 116.735 117.981 -1.246 RESID 123 (M): HA 3.941 3.941 4.242 -0.301 RESID 123 (M): CA 60.416 60.416 58.179 2.237 RESID 123 (M): CB 33.973 33.973 31.721 2.252 RESID 123 (M): H 8.794 8.794 8.080 0.714 RESID 124 (T): N 112.866 112.866 110.647 2.219 RESID 124 (T): HA 4.605 4.605 4.356 0.249 RESID 124 (T): CA 64.742 64.742 65.482 -0.740 RESID 124 (T): CB 68.392 68.392 68.624 -0.232 RESID 124 (T): H 8.622 8.622 8.298 0.324 RESID 125 (E): N 125.722 125.722 120.305 5.417 RESID 125 (E): HA 4.143 4.143 4.187 -0.044 RESID 125 (E): CA 59.639 59.639 57.974 1.665 RESID 125 (E): H 8.054 8.054 7.553 0.501 RESID 126 (R): N 114.393 114.393 117.391 -2.998 RESID 126 (R): HA 4.373 4.373 4.334 0.039 RESID 126 (R): CA 56.472 56.472 56.441 0.031 RESID 126 (R): CB 31.800 31.800 30.814 0.986 RESID 126 (R): H 7.703 7.703 7.980 -0.277 RESID 127 (G): N 107.070 107.070 106.438 0.632 RESID 127 (G): CA 46.200 46.200 45.847 0.353 RESID 127 (G): H 7.759 7.759 7.794 -0.035 RESID 128 (L): N 116.338 116.338 117.349 -1.011 RESID 128 (L): HA 4.371 4.371 4.613 -0.242 RESID 128 (L): CA 55.572 55.572 54.754 0.818 RESID 128 (L): CB 42.427 42.427 43.031 -0.604 RESID 128 (L): H 8.293 8.293 7.338 0.955 RESID 129 (A): N 116.379 116.379 119.103 -2.724 RESID 129 (A): HA 5.130 5.130 4.978 0.152 RESID 129 (A): CA 50.142 50.142 50.893 -0.751 RESID 129 (A): CB 23.308 23.308 22.452 0.856 RESID 129 (A): H 7.351 7.351 7.397 -0.046 RESID 130 (R): N 115.969 115.969 120.874 -4.905 RESID 130 (R): HA 4.922 4.922 4.870 0.052 RESID 130 (R): CA 53.189 53.189 54.348 -1.159 RESID 130 (R): CB 33.453 33.453 34.681 -1.228 RESID 130 (R): H 8.771 8.771 8.744 0.027 RESID 131 (M): N 120.973 120.973 123.329 -2.356 RESID 131 (M): HA 4.415 4.415 4.448 -0.033 RESID 131 (M): CA 55.677 55.677 56.383 -0.706 RESID 131 (M): CB 31.527 31.527 32.109 -0.582 RESID 131 (M): H 8.910 8.910 8.680 0.230 N HA C CA CB H RESID 74 (T): -1.160 -0.194 ----- -0.294 -1.407 0.163 RESID 75 (V): 2.045 0.267 ----- -0.473 1.674 0.191 RESID 76 (I): 3.945 -0.267 ----- 0.359 1.561 0.494 RESID 77 (L): -0.349 -0.296 ----- -0.103 -0.820 -0.026 RESID 78 (D): -0.967 0.026 ----- -0.651 -0.219 -0.118 RESID 79 (T): 4.202 -0.366 ----- 1.819 -2.617 0.926 RESID 80 (S): 0.991 -0.243 ----- 2.601 -1.302 0.289 RESID 81 (E): -0.268 0.317 ----- -0.147 0.721 -0.263 RESID 82 (L): -1.197 0.091 ----- -1.449 0.890 -0.441 RESID 83 (V): 1.174 -0.109 ----- -0.151 -0.094 0.311 RESID 84 (T): -3.878 0.605 ----- -1.118 -0.730 -0.178 RESID 85 (V): -7.683 0.552 ----- -3.072 -0.715 0.493 RESID 86 (V): -12.164 -0.463 ----- 2.109 -0.899 0.032 RESID 87 (A): -3.287 -0.159 ----- 1.102 -0.513 0.099 RESID 88 (L): 0.066 -0.008 ----- -1.060 0.137 0.134 RESID 89 (V): -0.205 0.053 ----- -1.128 1.207 -0.109 RESID 90 (K): -3.889 0.378 ----- -0.288 1.480 -0.190 RESID 91 (L): -1.111 -0.001 ----- -0.392 -0.151 0.476 RESID 92 (H): -1.329 0.249 ----- 0.536 0.033 -0.017 RESID 93 (T): 1.730 -0.000 ----- -0.914 -0.969 0.210 RESID 94 (D): -5.517 -0.217 ----- 0.841 0.074 -0.347 RESID 95 (A): -1.806 0.440 ----- -0.045 2.318 -0.444 RESID 96 (L): -4.621 0.831 ----- -0.359 3.470 0.062 RESID 97 (H): -4.293 -0.104 ----- 1.519 0.140 0.639 RESID 98 (A): -3.603 -0.558 ----- 2.664 0.182 -0.361 RESID 99 (T): -4.442 0.429 ----- -1.268 1.249 2.208 RESID 100 (R): 4.308 0.110 ----- 0.691 1.513 1.345 RESID 101 (D): 4.156 -0.063 ----- -0.878 -2.482 0.419 RESID 102 (E): -0.048 0.286 ----- -1.649 0.699 -0.364 RESID 103 (P): ----- 0.668 ----- 0.208 0.455 ----- RESID 104 (V): -1.518 0.230 ----- 0.094 2.309 0.137 RESID 105 (A): -2.667 0.636 ----- -0.846 -0.150 0.315 RESID 106 (F): 5.186 0.659 ----- 1.299 0.931 0.605 RESID 107 (V): 2.034 -0.122 ----- -0.195 1.030 -0.209 RESID 108 (L): 1.188 -0.476 ----- -0.052 -2.289 -0.678 RESID 109 (P): ----- -0.827 ----- 0.137 0.730 ----- RESID 110 (G): 0.234 ----- ----- -0.446 ----- 0.665 RESID 111 (T): -0.718 -0.171 ----- 0.484 -0.688 0.069 RESID 112 (A): 1.862 1.142 ----- -0.821 0.360 0.280 RESID 113 (F): -5.092 -0.226 ----- 1.268 -3.234 0.600 RESID 114 (R): -6.542 0.544 ----- -0.637 3.849 0.598 RESID 115 (V): -4.032 0.237 ----- 0.323 2.520 -0.234 RESID 116 (S): 1.166 0.020 ----- 0.339 0.082 0.295 RESID 117 (A): -3.829 -0.119 ----- 0.939 -0.619 0.691 RESID 118 (G): -0.520 ----- ----- 0.503 ----- 1.265 RESID 119 (V): 1.448 0.045 ----- 1.999 0.710 -0.275 RESID 120 (A): 1.132 -0.240 ----- 0.172 0.582 0.701 RESID 121 (A): -0.379 0.091 ----- -0.005 -0.536 0.116 RESID 122 (E): 0.828 0.027 ----- 0.242 0.043 -0.367 RESID 123 (M): -1.246 -0.301 ----- 2.237 2.252 0.714 RESID 124 (T): 2.219 0.249 ----- -0.740 -0.232 0.324 RESID 125 (E): 5.417 -0.044 ----- 1.665 ----- 0.501 RESID 126 (R): -2.998 0.039 ----- 0.031 0.986 -0.277 RESID 127 (G): 0.632 ----- ----- 0.353 ----- -0.035 RESID 128 (L): -1.011 -0.242 ----- 0.818 -0.604 0.955 RESID 129 (A): -2.724 0.152 ----- -0.751 0.856 -0.046 RESID 130 (R): -4.905 0.052 ----- -1.159 -1.228 0.027 RESID 131 (M): -2.356 -0.033 ----- -0.706 -0.582 0.230 DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 57 Average Difference: 0.949 +/- 3.349 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 62 Average Difference: -0.072 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 59 Average Difference: -0.082 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 55 Average Difference: -0.207 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 57 Average Difference: -0.219 +/- 0.508 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 119.904 -0.175 RESID 73 (D): HA 4.620 4.620 4.704 -0.084 RESID 73 (D): CA 54.246 54.246 54.049 0.197 RESID 73 (D): CB 41.077 41.077 41.665 -0.588 RESID 73 (D): H 8.508 8.508 8.457 0.051 RESID 74 (T): N 114.613 114.613 114.923 -0.310 RESID 74 (T): HA 4.328 4.328 4.411 -0.083 RESID 74 (T): CA 62.046 62.046 62.084 -0.038 RESID 74 (T): CB 69.779 69.779 69.751 0.028 RESID 74 (T): H 8.047 8.047 7.719 0.328 RESID 75 (V): N 123.803 123.803 121.056 2.747 RESID 75 (V): HA 4.123 4.123 3.881 0.242 RESID 75 (V): CA 62.272 62.272 62.172 0.100 RESID 75 (V): CB 32.873 32.873 30.425 2.448 RESID 75 (V): H 8.225 8.225 7.932 0.293 RESID 76 (I): N 126.050 126.050 121.421 4.629 RESID 76 (I): HA 4.172 4.172 4.436 -0.264 RESID 76 (I): CA 60.469 60.469 59.826 0.643 RESID 76 (I): CB 38.570 38.570 38.337 0.233 RESID 76 (I): H 8.349 8.349 7.693 0.656 RESID 77 (L): N 127.505 127.505 128.657 -1.152 RESID 77 (L): HA 4.374 4.374 4.632 -0.258 RESID 77 (L): CA 55.042 55.042 54.620 0.422 RESID 77 (L): CB 42.700 42.700 42.521 0.179 RESID 77 (L): H 8.408 8.408 8.508 -0.100 RESID 78 (D): N 122.422 122.422 127.145 -4.723 RESID 78 (D): HA 4.809 4.809 4.962 -0.153 RESID 78 (D): CA 53.746 53.746 54.318 -0.572 RESID 78 (D): CB 41.327 41.327 41.613 -0.286 RESID 78 (D): H 8.468 8.468 8.758 -0.290 RESID 79 (T): N 115.682 115.682 112.582 3.100 RESID 79 (T): HA 4.237 4.237 4.755 -0.518 RESID 79 (T): CA 62.272 62.272 61.043 1.229 RESID 79 (T): CB 68.766 68.766 70.430 -1.663 RESID 79 (T): H 8.447 8.447 7.969 0.478 RESID 80 (S): N 118.485 118.485 117.220 1.265 RESID 80 (S): HA 4.349 4.349 4.707 -0.358 RESID 80 (S): CA 60.346 60.346 58.583 1.763 RESID 80 (S): CB 63.372 63.372 63.697 -0.325 RESID 80 (S): H 8.521 8.521 8.642 -0.121 RESID 81 (E): N 121.082 121.082 122.210 -1.128 RESID 81 (E): HA 4.399 4.399 4.464 -0.065 RESID 81 (E): CA 55.946 55.946 56.055 -0.109 RESID 81 (E): CB 30.073 30.073 30.137 -0.064 RESID 81 (E): H 8.192 8.192 8.506 -0.314 RESID 82 (L): N 120.855 120.855 121.526 -0.671 RESID 82 (L): HA 4.486 4.486 4.452 0.034 RESID 82 (L): CA 54.319 54.319 55.014 -0.695 RESID 82 (L): CB 43.302 43.302 42.878 0.424 RESID 82 (L): H 7.804 7.804 7.869 -0.065 RESID 83 (V): N 119.700 119.700 118.832 0.868 RESID 83 (V): HA 4.429 4.429 4.628 -0.199 RESID 83 (V): CA 60.069 60.069 60.235 -0.166 RESID 83 (V): CB 34.830 34.830 35.381 -0.551 RESID 83 (V): H 9.270 9.270 9.033 0.237 RESID 84 (T): N 118.866 118.866 122.445 -3.579 RESID 84 (T): HA 4.838 4.838 4.253 0.585 RESID 84 (T): CA 62.246 62.246 63.314 -1.068 RESID 84 (T): CB 68.463 68.463 69.300 -0.837 RESID 84 (T): H 8.380 8.380 8.536 -0.156 RESID 85 (V): N 120.684 120.684 127.732 -7.048 RESID 85 (V): HA 4.786 4.786 4.254 0.532 RESID 85 (V): CA 57.719 57.719 60.836 -3.117 RESID 85 (V): CB 35.000 35.000 35.691 -0.691 RESID 85 (V): H 8.678 8.678 8.142 0.536 RESID 86 (V): N 116.897 116.897 128.371 -11.474 RESID 86 (V): HA 4.583 4.583 5.031 -0.448 RESID 86 (V): CA 60.546 60.546 58.756 1.790 RESID 86 (V): CB 34.700 34.700 35.379 -0.679 RESID 86 (V): H 8.926 8.926 8.487 0.439 RESID 87 (A): N 127.774 127.774 130.711 -2.937 RESID 87 (A): HA 4.357 4.357 4.460 -0.103 RESID 87 (A): CA 53.527 53.527 52.404 1.123 RESID 87 (A): CB 19.248 19.248 19.900 -0.652 RESID 87 (A): H 8.508 8.508 8.429 0.079 RESID 88 (L): N 122.162 122.162 121.355 0.807 RESID 88 (L): HA 4.565 4.565 4.637 -0.072 RESID 88 (L): CA 55.019 55.019 56.047 -1.028 RESID 88 (L): CB 42.700 42.700 42.627 0.073 RESID 88 (L): H 9.104 9.104 9.000 0.104 RESID 89 (V): N 112.263 112.263 113.694 -1.431 RESID 89 (V): HA 4.532 4.532 4.476 0.056 RESID 89 (V): CA 58.446 58.446 59.322 -0.876 RESID 89 (V): CB 36.300 36.300 34.937 1.363 RESID 89 (V): H 7.444 7.444 7.522 -0.078 RESID 90 (K): N 118.799 118.799 122.120 -3.321 RESID 90 (K): HA 4.582 4.582 4.217 0.365 RESID 90 (K): CA 56.946 56.946 57.203 -0.257 RESID 90 (K): CB 32.573 32.573 31.173 1.400 RESID 90 (K): H 8.198 8.198 8.345 -0.147 RESID 91 (L): N 124.814 124.814 126.029 -1.215 RESID 91 (L): HA 4.750 4.750 4.778 -0.028 RESID 91 (L): CA 54.132 54.132 54.577 -0.445 RESID 91 (L): CB 46.400 46.400 46.550 -0.150 RESID 91 (L): H 8.351 8.351 7.910 0.441 RESID 92 (H): N 121.971 121.971 123.242 -1.271 RESID 92 (H): HA 5.112 5.112 4.844 0.268 RESID 92 (H): CA 55.553 55.553 55.206 0.347 RESID 92 (H): CB 30.227 30.227 30.139 0.088 RESID 92 (H): H 8.555 8.555 8.619 -0.064 RESID 93 (T): N 119.332 119.332 117.673 1.659 RESID 93 (T): HA 4.492 4.492 4.496 -0.004 RESID 93 (T): CA 59.546 59.546 60.430 -0.884 RESID 93 (T): CB 69.472 69.472 70.300 -0.828 RESID 93 (T): H 8.182 8.182 7.902 0.280 RESID 94 (D): N 121.861 121.861 128.227 -6.366 RESID 94 (D): HA 4.979 4.979 5.099 -0.120 RESID 94 (D): CA 53.673 53.673 53.010 0.663 RESID 94 (D): CB 41.027 41.027 41.404 -0.377 RESID 94 (D): H 8.133 8.133 8.461 -0.328 RESID 95 (A): N 125.785 125.785 127.955 -2.170 RESID 95 (A): HA 5.153 5.153 4.658 0.495 RESID 95 (A): CA 50.916 50.916 51.081 -0.165 RESID 95 (A): CB 24.090 24.090 21.028 3.062 RESID 95 (A): H 7.992 7.992 7.734 0.258 RESID 96 (L): N 120.726 120.726 124.344 -3.618 RESID 96 (L): HA 5.311 5.311 4.429 0.882 RESID 96 (L): CA 53.416 53.416 54.188 -0.772 RESID 96 (L): CB 46.000 46.000 43.776 2.224 RESID 96 (L): H 8.661 8.661 8.384 0.277 RESID 97 (H): N 121.175 121.175 123.959 -2.784 RESID 97 (H): HA 4.269 4.269 4.451 -0.182 RESID 97 (H): CA 58.316 58.316 56.636 1.681 RESID 97 (H): CB 30.973 30.973 30.598 0.375 RESID 97 (H): H 8.725 8.725 8.085 0.640 RESID 98 (A): N 126.618 126.618 130.879 -4.261 RESID 98 (A): HA 3.759 3.759 4.315 -0.556 RESID 98 (A): CA 56.672 56.672 54.143 2.529 RESID 98 (A): CB 19.377 19.377 19.191 0.186 RESID 98 (A): H 8.260 8.260 8.824 -0.564 RESID 99 (T): N 107.369 107.369 109.666 -2.297 RESID 99 (T): HA 4.584 4.584 4.191 0.393 RESID 99 (T): CA 61.872 61.872 62.779 -0.907 RESID 99 (T): CB 70.442 70.442 68.966 1.476 RESID 99 (T): H 10.304 10.304 8.148 2.156 RESID 100 (R): N 124.395 124.395 121.131 3.264 RESID 100 (R): HA 4.567 4.567 4.402 0.165 RESID 100 (R): CA 55.246 55.246 55.241 0.005 RESID 100 (R): CB 32.673 32.673 31.095 1.578 RESID 100 (R): H 9.037 9.037 7.969 1.068 RESID 101 (D): N 124.596 124.596 121.347 3.249 RESID 101 (D): HA 4.733 4.733 4.839 -0.106 RESID 101 (D): CA 52.916 52.916 54.126 -1.210 RESID 101 (D): CB 38.097 38.097 40.447 -2.349 RESID 101 (D): H 8.898 8.898 8.477 0.421 RESID 102 (E): N 121.916 121.916 121.004 0.912 RESID 102 (E): HA 4.918 4.918 4.677 0.241 RESID 102 (E): CA 52.546 52.546 54.177 -1.631 RESID 102 (E): CB 33.062 33.062 32.563 0.499 RESID 102 (E): H 7.876 7.876 8.367 -0.491 RESID 103 (P): HA 5.099 5.099 4.427 0.672 RESID 103 (P): CA 62.689 62.689 62.360 0.329 RESID 103 (P): CB 33.140 33.140 32.610 0.530 RESID 104 (V): N 118.661 118.661 116.371 2.290 RESID 104 (V): HA 4.403 4.403 4.148 0.255 RESID 104 (V): CA 61.216 61.216 61.416 -0.200 RESID 104 (V): CB 35.543 35.543 34.773 0.770 RESID 104 (V): H 8.362 8.362 8.098 0.264 RESID 105 (A): N 126.902 126.902 128.225 -1.323 RESID 105 (A): HA 5.170 5.170 4.591 0.579 RESID 105 (A): CA 51.622 51.622 52.044 -0.421 RESID 105 (A): CB 21.017 21.017 20.983 0.034 RESID 105 (A): H 8.726 8.726 8.394 0.332 RESID 106 (F): N 119.156 119.156 116.193 2.963 RESID 106 (F): HA 5.236 5.236 4.450 0.786 RESID 106 (F): CA 56.646 56.646 56.098 0.548 RESID 106 (F): CB 41.300 41.300 40.818 0.482 RESID 106 (F): H 7.597 7.597 7.008 0.589 RESID 107 (V): N 120.344 120.344 118.840 1.504 RESID 107 (V): HA 4.219 4.219 4.334 -0.115 RESID 107 (V): CA 59.546 59.546 59.143 0.403 RESID 107 (V): CB 35.200 35.200 33.909 1.291 RESID 107 (V): H 8.267 8.267 8.482 -0.215 RESID 108 (L): N 121.820 121.820 120.999 0.821 RESID 108 (L): HA 4.429 4.429 4.891 -0.462 RESID 108 (L): CA 51.866 51.866 51.947 -0.081 RESID 108 (L): CB 41.100 41.100 43.361 -2.261 RESID 108 (L): H 7.737 7.737 8.389 -0.652 RESID 109 (P): HA 3.711 3.711 4.492 -0.781 RESID 109 (P): CA 63.672 63.672 63.556 0.116 RESID 109 (P): CB 31.073 31.073 30.330 0.743 RESID 110 (G): N 112.032 112.032 112.022 0.010 RESID 110 (G): CA 44.843 44.843 45.252 -0.409 RESID 110 (G): H 9.026 9.026 8.386 0.640 RESID 111 (T): N 119.141 119.141 120.023 -0.882 RESID 111 (T): HA 4.330 4.330 4.576 -0.246 RESID 111 (T): CA 63.346 63.346 61.871 1.475 RESID 111 (T): CB 69.512 69.512 69.946 -0.434 RESID 111 (T): H 8.039 8.039 7.907 0.132 RESID 112 (A): N 131.125 131.125 128.893 2.232 RESID 112 (A): HA 5.707 5.707 4.572 1.135 RESID 112 (A): CA 50.312 50.312 51.182 -0.870 RESID 112 (A): CB 19.922 19.922 19.614 0.308 RESID 112 (A): H 8.900 8.900 8.523 0.377 RESID 113 (F): N 116.476 116.476 121.563 -5.087 RESID 113 (F): HA 4.658 4.658 4.869 -0.211 RESID 113 (F): CA 56.672 56.672 55.440 1.232 RESID 113 (F): CB 38.393 38.393 41.572 -3.179 RESID 113 (F): H 9.220 9.220 8.619 0.601 RESID 114 (R): N 117.116 117.116 123.921 -6.805 RESID 114 (R): HA 5.640 5.640 5.004 0.636 RESID 114 (R): CA 55.070 55.070 55.885 -0.815 RESID 114 (R): CB 34.900 34.900 30.782 4.118 RESID 114 (R): H 9.145 9.145 8.555 0.590 RESID 115 (V): N 113.755 113.755 117.788 -4.033 RESID 115 (V): HA 4.853 4.853 4.649 0.204 RESID 115 (V): CA 58.772 58.772 59.533 -0.761 RESID 115 (V): CB 37.500 37.500 35.387 2.113 RESID 115 (V): H 8.441 8.441 8.706 -0.265 RESID 116 (S): N 115.947 115.947 114.316 1.631 RESID 116 (S): HA 4.530 4.530 4.520 0.010 RESID 116 (S): CA 58.168 58.168 57.344 0.824 RESID 116 (S): CB 64.399 64.399 64.215 0.184 RESID 116 (S): H 8.723 8.723 8.429 0.294 RESID 117 (A): N 123.625 123.625 127.665 -4.040 RESID 117 (A): HA 3.980 3.980 4.095 -0.115 RESID 117 (A): CA 55.772 55.772 54.806 0.966 RESID 117 (A): CB 18.110 18.110 18.728 -0.618 RESID 117 (A): H 9.143 9.143 8.867 0.276 RESID 118 (G): N 106.332 106.332 106.616 -0.284 RESID 118 (G): CA 46.900 46.900 46.098 0.802 RESID 118 (G): H 8.937 8.937 7.663 1.274 RESID 119 (V): N 124.965 124.965 123.286 1.679 RESID 119 (V): HA 3.843 3.843 3.693 0.150 RESID 119 (V): CA 65.816 65.816 65.509 0.307 RESID 119 (V): CB 31.967 31.967 31.712 0.255 RESID 119 (V): H 7.376 7.376 7.652 -0.276 RESID 120 (A): N 122.605 122.605 121.027 1.578 RESID 120 (A): HA 3.672 3.672 3.906 -0.234 RESID 120 (A): CA 55.472 55.472 55.250 0.222 RESID 120 (A): CB 18.454 18.454 17.882 0.572 RESID 120 (A): H 8.805 8.805 8.115 0.690 RESID 121 (A): N 119.852 119.852 120.212 -0.360 RESID 121 (A): HA 4.088 4.088 3.990 0.098 RESID 121 (A): CA 54.946 54.946 54.944 0.002 RESID 121 (A): CB 17.678 17.678 18.215 -0.537 RESID 121 (A): H 7.976 7.976 7.883 0.093 RESID 122 (E): N 118.977 118.977 118.208 0.769 RESID 122 (E): HA 4.146 4.146 4.114 0.032 RESID 122 (E): CA 59.272 59.272 59.039 0.233 RESID 122 (E): CB 29.700 29.700 29.684 0.016 RESID 122 (E): H 7.369 7.369 7.718 -0.349 RESID 123 (M): N 116.735 116.735 117.886 -1.151 RESID 123 (M): HA 3.941 3.941 4.227 -0.286 RESID 123 (M): CA 60.416 60.416 58.085 2.331 RESID 123 (M): CB 33.973 33.973 31.812 2.160 RESID 123 (M): H 8.794 8.794 8.104 0.690 RESID 124 (T): N 112.866 112.866 109.892 2.974 RESID 124 (T): HA 4.605 4.605 4.332 0.273 RESID 124 (T): CA 64.742 64.742 64.830 -0.088 RESID 124 (T): CB 68.392 68.392 68.959 -0.567 RESID 124 (T): H 8.622 8.622 8.201 0.421 RESID 125 (E): N 125.722 125.722 120.464 5.258 RESID 125 (E): HA 4.143 4.143 4.149 -0.006 RESID 125 (E): CA 59.639 59.639 58.168 1.471 RESID 125 (E): H 8.054 8.054 7.510 0.544 RESID 126 (R): N 114.393 114.393 117.378 -2.985 RESID 126 (R): HA 4.373 4.373 4.278 0.095 RESID 126 (R): CA 56.472 56.472 56.814 -0.342 RESID 126 (R): CB 31.800 31.800 30.985 0.815 RESID 126 (R): H 7.703 7.703 7.993 -0.290 RESID 127 (G): N 107.070 107.070 106.387 0.683 RESID 127 (G): CA 46.200 46.200 45.835 0.365 RESID 127 (G): H 7.759 7.759 7.789 -0.030 RESID 128 (L): N 116.338 116.338 117.947 -1.609 RESID 128 (L): HA 4.371 4.371 4.625 -0.254 RESID 128 (L): CA 55.572 55.572 54.913 0.659 RESID 128 (L): CB 42.427 42.427 43.067 -0.640 RESID 128 (L): H 8.293 8.293 7.607 0.686 RESID 129 (A): N 116.379 116.379 118.906 -2.527 RESID 129 (A): HA 5.130 5.130 4.828 0.302 RESID 129 (A): CA 50.142 50.142 50.900 -0.758 RESID 129 (A): CB 23.308 23.308 22.460 0.848 RESID 129 (A): H 7.351 7.351 7.401 -0.050 RESID 130 (R): N 115.969 115.969 121.050 -5.081 RESID 130 (R): HA 4.922 4.922 4.860 0.062 RESID 130 (R): CA 53.189 53.189 54.523 -1.334 RESID 130 (R): CB 33.453 33.453 34.481 -1.028 RESID 130 (R): H 8.771 8.771 8.511 0.260 RESID 131 (M): N 120.973 120.973 124.150 -3.177 RESID 131 (M): HA 4.415 4.415 4.329 0.086 RESID 131 (M): CA 55.677 55.677 56.833 -1.156 RESID 131 (M): CB 31.527 31.527 31.933 -0.406 RESID 131 (M): H 8.910 8.910 8.727 0.183 N HA C CA CB H RESID 74 (T): -0.310 -0.083 ----- -0.038 0.028 0.328 RESID 75 (V): 2.747 0.242 ----- 0.100 2.448 0.293 RESID 76 (I): 4.629 -0.264 ----- 0.643 0.233 0.656 RESID 77 (L): -1.152 -0.258 ----- 0.422 0.179 -0.100 RESID 78 (D): -4.723 -0.153 ----- -0.572 -0.286 -0.290 RESID 79 (T): 3.100 -0.518 ----- 1.229 -1.663 0.478 RESID 80 (S): 1.265 -0.358 ----- 1.763 -0.325 -0.121 RESID 81 (E): -1.128 -0.065 ----- -0.109 -0.064 -0.314 RESID 82 (L): -0.671 0.034 ----- -0.695 0.424 -0.065 RESID 83 (V): 0.868 -0.199 ----- -0.166 -0.551 0.237 RESID 84 (T): -3.579 0.585 ----- -1.068 -0.837 -0.156 RESID 85 (V): -7.048 0.532 ----- -3.117 -0.691 0.536 RESID 86 (V): -11.474 -0.448 ----- 1.790 -0.679 0.439 RESID 87 (A): -2.937 -0.103 ----- 1.123 -0.652 0.079 RESID 88 (L): 0.807 -0.072 ----- -1.028 0.073 0.104 RESID 89 (V): -1.431 0.056 ----- -0.876 1.363 -0.078 RESID 90 (K): -3.321 0.365 ----- -0.257 1.400 -0.147 RESID 91 (L): -1.215 -0.028 ----- -0.445 -0.150 0.441 RESID 92 (H): -1.271 0.268 ----- 0.347 0.088 -0.064 RESID 93 (T): 1.659 -0.004 ----- -0.884 -0.828 0.280 RESID 94 (D): -6.366 -0.120 ----- 0.663 -0.377 -0.328 RESID 95 (A): -2.170 0.495 ----- -0.165 3.062 0.258 RESID 96 (L): -3.618 0.882 ----- -0.772 2.224 0.277 RESID 97 (H): -2.784 -0.182 ----- 1.681 0.375 0.640 RESID 98 (A): -4.261 -0.556 ----- 2.529 0.186 -0.564 RESID 99 (T): -2.297 0.393 ----- -0.907 1.476 2.156 RESID 100 (R): 3.264 0.165 ----- 0.005 1.578 1.068 RESID 101 (D): 3.249 -0.106 ----- -1.210 -2.349 0.421 RESID 102 (E): 0.912 0.241 ----- -1.631 0.499 -0.491 RESID 103 (P): ----- 0.672 ----- 0.329 0.530 ----- RESID 104 (V): 2.290 0.255 ----- -0.200 0.770 0.264 RESID 105 (A): -1.323 0.579 ----- -0.421 0.034 0.332 RESID 106 (F): 2.963 0.786 ----- 0.548 0.482 0.589 RESID 107 (V): 1.504 -0.115 ----- 0.403 1.291 -0.215 RESID 108 (L): 0.821 -0.462 ----- -0.081 -2.261 -0.652 RESID 109 (P): ----- -0.781 ----- 0.116 0.743 ----- RESID 110 (G): 0.010 ----- ----- -0.409 ----- 0.640 RESID 111 (T): -0.882 -0.246 ----- 1.475 -0.434 0.132 RESID 112 (A): 2.232 1.135 ----- -0.870 0.308 0.377 RESID 113 (F): -5.087 -0.211 ----- 1.232 -3.179 0.601 RESID 114 (R): -6.805 0.636 ----- -0.815 4.118 0.590 RESID 115 (V): -4.033 0.204 ----- -0.761 2.113 -0.265 RESID 116 (S): 1.631 0.010 ----- 0.824 0.184 0.294 RESID 117 (A): -4.040 -0.115 ----- 0.966 -0.618 0.276 RESID 118 (G): -0.284 ----- ----- 0.802 ----- 1.274 RESID 119 (V): 1.679 0.150 ----- 0.307 0.255 -0.276 RESID 120 (A): 1.578 -0.234 ----- 0.222 0.572 0.690 RESID 121 (A): -0.360 0.098 ----- 0.002 -0.537 0.093 RESID 122 (E): 0.769 0.032 ----- 0.233 0.016 -0.349 RESID 123 (M): -1.151 -0.286 ----- 2.331 2.160 0.690 RESID 124 (T): 2.974 0.273 ----- -0.088 -0.567 0.421 RESID 125 (E): 5.258 -0.006 ----- 1.471 ----- 0.544 RESID 126 (R): -2.985 0.095 ----- -0.342 0.815 -0.290 RESID 127 (G): 0.683 ----- ----- 0.365 ----- -0.030 RESID 128 (L): -1.609 -0.254 ----- 0.659 -0.640 0.686 RESID 129 (A): -2.527 0.302 ----- -0.758 0.848 -0.050 RESID 130 (R): -5.081 0.062 ----- -1.334 -1.028 0.260 RESID 131 (M): -3.177 0.086 ----- -1.156 -0.406 0.183 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 57 Average Difference: 0.954 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 62 Average Difference: -0.072 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 59 Average Difference: -0.061 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 55 Average Difference: -0.203 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 57 Average Difference: -0.225 +/- 0.476 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 117.299 2.430 RESID 73 (D): HA 4.620 4.620 4.664 -0.044 RESID 73 (D): CA 54.246 54.246 54.516 -0.270 RESID 73 (D): CB 41.077 41.077 42.069 -0.992 RESID 73 (D): H 8.508 8.508 8.516 -0.008 RESID 74 (T): N 114.613 114.613 116.003 -1.390 RESID 74 (T): HA 4.328 4.328 4.480 -0.152 RESID 74 (T): CA 62.046 62.046 62.681 -0.635 RESID 74 (T): CB 69.779 69.779 71.404 -1.625 RESID 74 (T): H 8.047 8.047 7.989 0.058 RESID 75 (V): N 123.803 123.803 121.940 1.863 RESID 75 (V): HA 4.123 4.123 3.811 0.312 RESID 75 (V): CA 62.272 62.272 62.804 -0.532 RESID 75 (V): CB 32.873 32.873 31.268 1.605 RESID 75 (V): H 8.225 8.225 7.999 0.226 RESID 76 (I): N 126.050 126.050 121.480 4.570 RESID 76 (I): HA 4.172 4.172 4.433 -0.261 RESID 76 (I): CA 60.469 60.469 59.846 0.623 RESID 76 (I): CB 38.570 38.570 38.499 0.071 RESID 76 (I): H 8.349 8.349 7.725 0.624 RESID 77 (L): N 127.505 127.505 128.971 -1.466 RESID 77 (L): HA 4.374 4.374 4.628 -0.254 RESID 77 (L): CA 55.042 55.042 54.563 0.479 RESID 77 (L): CB 42.700 42.700 42.389 0.311 RESID 77 (L): H 8.408 8.408 8.487 -0.079 RESID 78 (D): N 122.422 122.422 127.071 -4.649 RESID 78 (D): HA 4.809 4.809 4.919 -0.110 RESID 78 (D): CA 53.746 53.746 53.768 -0.022 RESID 78 (D): CB 41.327 41.327 41.865 -0.538 RESID 78 (D): H 8.468 8.468 8.629 -0.161 RESID 79 (T): N 115.682 115.682 113.388 2.294 RESID 79 (T): HA 4.237 4.237 4.623 -0.386 RESID 79 (T): CA 62.272 62.272 59.935 2.337 RESID 79 (T): CB 68.766 68.766 71.139 -2.373 RESID 79 (T): H 8.447 8.447 8.051 0.396 RESID 80 (S): N 118.485 118.485 115.709 2.776 RESID 80 (S): HA 4.349 4.349 4.152 0.197 RESID 80 (S): CA 60.346 60.346 59.738 0.608 RESID 80 (S): CB 63.372 63.372 62.727 0.645 RESID 80 (S): H 8.521 8.521 8.726 -0.205 RESID 81 (E): N 121.082 121.082 120.240 0.842 RESID 81 (E): HA 4.399 4.399 4.459 -0.060 RESID 81 (E): CA 55.946 55.946 55.809 0.137 RESID 81 (E): CB 30.073 30.073 31.103 -1.030 RESID 81 (E): H 8.192 8.192 8.392 -0.200 RESID 82 (L): N 120.855 120.855 123.567 -2.712 RESID 82 (L): HA 4.486 4.486 4.465 0.021 RESID 82 (L): CA 54.319 54.319 55.864 -1.545 RESID 82 (L): CB 43.302 43.302 42.833 0.469 RESID 82 (L): H 7.804 7.804 8.183 -0.379 RESID 83 (V): N 119.700 119.700 118.373 1.327 RESID 83 (V): HA 4.429 4.429 4.554 -0.125 RESID 83 (V): CA 60.069 60.069 60.120 -0.051 RESID 83 (V): CB 34.830 34.830 35.537 -0.707 RESID 83 (V): H 9.270 9.270 8.957 0.313 RESID 84 (T): N 118.866 118.866 121.952 -3.086 RESID 84 (T): HA 4.838 4.838 4.276 0.562 RESID 84 (T): CA 62.246 62.246 63.430 -1.184 RESID 84 (T): CB 68.463 68.463 68.905 -0.442 RESID 84 (T): H 8.380 8.380 8.543 -0.163 RESID 85 (V): N 120.684 120.684 127.593 -6.909 RESID 85 (V): HA 4.786 4.786 4.238 0.548 RESID 85 (V): CA 57.719 57.719 60.008 -2.289 RESID 85 (V): CB 35.000 35.000 34.669 0.331 RESID 85 (V): H 8.678 8.678 8.218 0.460 RESID 86 (V): N 116.897 116.897 127.720 -10.823 RESID 86 (V): HA 4.583 4.583 5.020 -0.437 RESID 86 (V): CA 60.546 60.546 58.899 1.647 RESID 86 (V): CB 34.700 34.700 35.353 -0.653 RESID 86 (V): H 8.926 8.926 8.637 0.289 RESID 87 (A): N 127.774 127.774 130.774 -3.000 RESID 87 (A): HA 4.357 4.357 4.467 -0.110 RESID 87 (A): CA 53.527 53.527 52.405 1.122 RESID 87 (A): CB 19.248 19.248 19.919 -0.671 RESID 87 (A): H 8.508 8.508 8.453 0.055 RESID 88 (L): N 122.162 122.162 121.365 0.797 RESID 88 (L): HA 4.565 4.565 4.590 -0.025 RESID 88 (L): CA 55.019 55.019 56.090 -1.071 RESID 88 (L): CB 42.700 42.700 42.677 0.023 RESID 88 (L): H 9.104 9.104 8.975 0.129 RESID 89 (V): N 112.263 112.263 112.661 -0.398 RESID 89 (V): HA 4.532 4.532 4.487 0.045 RESID 89 (V): CA 58.446 58.446 59.554 -1.108 RESID 89 (V): CB 36.300 36.300 34.966 1.334 RESID 89 (V): H 7.444 7.444 7.536 -0.092 RESID 90 (K): N 118.799 118.799 122.669 -3.870 RESID 90 (K): HA 4.582 4.582 4.198 0.384 RESID 90 (K): CA 56.946 56.946 57.225 -0.279 RESID 90 (K): CB 32.573 32.573 31.228 1.345 RESID 90 (K): H 8.198 8.198 8.383 -0.185 RESID 91 (L): N 124.814 124.814 126.055 -1.241 RESID 91 (L): HA 4.750 4.750 4.757 -0.007 RESID 91 (L): CA 54.132 54.132 54.590 -0.458 RESID 91 (L): CB 46.400 46.400 46.515 -0.115 RESID 91 (L): H 8.351 8.351 7.894 0.457 RESID 92 (H): N 121.971 121.971 123.618 -1.647 RESID 92 (H): HA 5.112 5.112 4.803 0.309 RESID 92 (H): CA 55.553 55.553 55.157 0.396 RESID 92 (H): CB 30.227 30.227 30.441 -0.214 RESID 92 (H): H 8.555 8.555 8.594 -0.039 RESID 93 (T): N 119.332 119.332 117.436 1.896 RESID 93 (T): HA 4.492 4.492 4.465 0.027 RESID 93 (T): CA 59.546 59.546 60.784 -1.238 RESID 93 (T): CB 69.472 69.472 70.717 -1.245 RESID 93 (T): H 8.182 8.182 7.957 0.225 RESID 94 (D): N 121.861 121.861 127.696 -5.835 RESID 94 (D): HA 4.979 4.979 5.155 -0.176 RESID 94 (D): CA 53.673 53.673 52.770 0.903 RESID 94 (D): CB 41.027 41.027 41.008 0.020 RESID 94 (D): H 8.133 8.133 8.485 -0.352 RESID 95 (A): N 125.785 125.785 127.917 -2.132 RESID 95 (A): HA 5.153 5.153 4.646 0.507 RESID 95 (A): CA 50.916 50.916 51.127 -0.211 RESID 95 (A): CB 24.090 24.090 21.142 2.948 RESID 95 (A): H 7.992 7.992 7.768 0.224 RESID 96 (L): N 120.726 120.726 124.264 -3.538 RESID 96 (L): HA 5.311 5.311 4.428 0.883 RESID 96 (L): CA 53.416 53.416 54.181 -0.765 RESID 96 (L): CB 46.000 46.000 43.814 2.186 RESID 96 (L): H 8.661 8.661 8.370 0.291 RESID 97 (H): N 121.175 121.175 123.740 -2.565 RESID 97 (H): HA 4.269 4.269 4.458 -0.189 RESID 97 (H): CA 58.316 58.316 56.633 1.683 RESID 97 (H): CB 30.973 30.973 30.608 0.365 RESID 97 (H): H 8.725 8.725 8.101 0.624 RESID 98 (A): N 126.618 126.618 130.267 -3.649 RESID 98 (A): HA 3.759 3.759 4.358 -0.599 RESID 98 (A): CA 56.672 56.672 54.265 2.407 RESID 98 (A): CB 19.377 19.377 19.188 0.189 RESID 98 (A): H 8.260 8.260 8.869 -0.609 RESID 99 (T): N 107.369 107.369 112.836 -5.467 RESID 99 (T): HA 4.584 4.584 4.210 0.374 RESID 99 (T): CA 61.872 61.872 63.929 -2.057 RESID 99 (T): CB 70.442 70.442 69.134 1.308 RESID 99 (T): H 10.304 10.304 8.150 2.154 RESID 100 (R): N 124.395 124.395 120.448 3.947 RESID 100 (R): HA 4.567 4.567 4.426 0.141 RESID 100 (R): CA 55.246 55.246 55.053 0.193 RESID 100 (R): CB 32.673 32.673 30.943 1.730 RESID 100 (R): H 9.037 9.037 7.718 1.319 RESID 101 (D): N 124.596 124.596 120.580 4.016 RESID 101 (D): HA 4.733 4.733 4.813 -0.080 RESID 101 (D): CA 52.916 52.916 53.627 -0.711 RESID 101 (D): CB 38.097 38.097 40.223 -2.126 RESID 101 (D): H 8.898 8.898 8.462 0.436 RESID 102 (E): N 121.916 121.916 121.940 -0.024 RESID 102 (E): HA 4.918 4.918 4.646 0.272 RESID 102 (E): CA 52.546 52.546 54.235 -1.689 RESID 102 (E): CB 33.062 33.062 32.273 0.789 RESID 102 (E): H 7.876 7.876 8.249 -0.373 RESID 103 (P): HA 5.099 5.099 4.506 0.593 RESID 103 (P): CA 62.689 62.689 62.626 0.063 RESID 103 (P): CB 33.140 33.140 32.541 0.599 RESID 104 (V): N 118.661 118.661 116.697 1.964 RESID 104 (V): HA 4.403 4.403 4.138 0.265 RESID 104 (V): CA 61.216 61.216 62.019 -0.803 RESID 104 (V): CB 35.543 35.543 34.669 0.874 RESID 104 (V): H 8.362 8.362 8.411 -0.049 RESID 105 (A): N 126.902 126.902 128.838 -1.936 RESID 105 (A): HA 5.170 5.170 4.601 0.569 RESID 105 (A): CA 51.622 51.622 52.427 -0.805 RESID 105 (A): CB 21.017 21.017 20.442 0.575 RESID 105 (A): H 8.726 8.726 8.400 0.326 RESID 106 (F): N 119.156 119.156 114.961 4.195 RESID 106 (F): HA 5.236 5.236 4.569 0.667 RESID 106 (F): CA 56.646 56.646 56.242 0.404 RESID 106 (F): CB 41.300 41.300 40.730 0.570 RESID 106 (F): H 7.597 7.597 7.032 0.565 RESID 107 (V): N 120.344 120.344 118.457 1.887 RESID 107 (V): HA 4.219 4.219 4.346 -0.127 RESID 107 (V): CA 59.546 59.546 59.864 -0.318 RESID 107 (V): CB 35.200 35.200 33.980 1.220 RESID 107 (V): H 8.267 8.267 8.524 -0.257 RESID 108 (L): N 121.820 121.820 121.096 0.724 RESID 108 (L): HA 4.429 4.429 4.914 -0.485 RESID 108 (L): CA 51.866 51.866 51.864 0.003 RESID 108 (L): CB 41.100 41.100 43.383 -2.283 RESID 108 (L): H 7.737 7.737 8.457 -0.720 RESID 109 (P): HA 3.711 3.711 4.489 -0.778 RESID 109 (P): CA 63.672 63.672 63.559 0.113 RESID 109 (P): CB 31.073 31.073 30.340 0.733 RESID 110 (G): N 112.032 112.032 112.032 0.000 RESID 110 (G): CA 44.843 44.843 45.251 -0.408 RESID 110 (G): H 9.026 9.026 8.381 0.645 RESID 111 (T): N 119.141 119.141 120.015 -0.874 RESID 111 (T): HA 4.330 4.330 4.582 -0.252 RESID 111 (T): CA 63.346 63.346 61.840 1.506 RESID 111 (T): CB 69.512 69.512 69.970 -0.458 RESID 111 (T): H 8.039 8.039 7.908 0.131 RESID 112 (A): N 131.125 131.125 128.892 2.233 RESID 112 (A): HA 5.707 5.707 4.563 1.144 RESID 112 (A): CA 50.312 50.312 51.216 -0.904 RESID 112 (A): CB 19.922 19.922 19.567 0.355 RESID 112 (A): H 8.900 8.900 8.533 0.367 RESID 113 (F): N 116.476 116.476 121.702 -5.226 RESID 113 (F): HA 4.658 4.658 4.859 -0.201 RESID 113 (F): CA 56.672 56.672 55.423 1.249 RESID 113 (F): CB 38.393 38.393 41.587 -3.194 RESID 113 (F): H 9.220 9.220 8.640 0.580 RESID 114 (R): N 117.116 117.116 123.866 -6.750 RESID 114 (R): HA 5.640 5.640 4.997 0.643 RESID 114 (R): CA 55.070 55.070 55.898 -0.827 RESID 114 (R): CB 34.900 34.900 30.833 4.067 RESID 114 (R): H 9.145 9.145 8.568 0.577 RESID 115 (V): N 113.755 113.755 116.965 -3.210 RESID 115 (V): HA 4.853 4.853 4.627 0.226 RESID 115 (V): CA 58.772 58.772 59.621 -0.849 RESID 115 (V): CB 37.500 37.500 35.465 2.035 RESID 115 (V): H 8.441 8.441 8.677 -0.236 RESID 116 (S): N 115.947 115.947 115.081 0.866 RESID 116 (S): HA 4.530 4.530 4.458 0.072 RESID 116 (S): CA 58.168 58.168 58.062 0.106 RESID 116 (S): CB 64.399 64.399 64.365 0.034 RESID 116 (S): H 8.723 8.723 8.475 0.248 RESID 117 (A): N 123.625 123.625 127.541 -3.916 RESID 117 (A): HA 3.980 3.980 4.102 -0.122 RESID 117 (A): CA 55.772 55.772 54.799 0.973 RESID 117 (A): CB 18.110 18.110 18.726 -0.615 RESID 117 (A): H 9.143 9.143 8.424 0.719 RESID 118 (G): N 106.332 106.332 106.551 -0.219 RESID 118 (G): CA 46.900 46.900 46.261 0.639 RESID 118 (G): H 8.937 8.937 7.640 1.297 RESID 119 (V): N 124.965 124.965 123.196 1.769 RESID 119 (V): HA 3.843 3.843 3.721 0.122 RESID 119 (V): CA 65.816 65.816 65.553 0.263 RESID 119 (V): CB 31.967 31.967 31.464 0.503 RESID 119 (V): H 7.376 7.376 7.709 -0.333 RESID 120 (A): N 122.605 122.605 121.390 1.215 RESID 120 (A): HA 3.672 3.672 3.912 -0.240 RESID 120 (A): CA 55.472 55.472 55.300 0.172 RESID 120 (A): CB 18.454 18.454 17.964 0.490 RESID 120 (A): H 8.805 8.805 8.148 0.657 RESID 121 (A): N 119.852 119.852 120.204 -0.352 RESID 121 (A): HA 4.088 4.088 3.991 0.097 RESID 121 (A): CA 54.946 54.946 54.948 -0.002 RESID 121 (A): CB 17.678 17.678 18.204 -0.527 RESID 121 (A): H 7.976 7.976 7.798 0.178 RESID 122 (E): N 118.977 118.977 117.897 1.080 RESID 122 (E): HA 4.146 4.146 4.118 0.028 RESID 122 (E): CA 59.272 59.272 58.976 0.296 RESID 122 (E): CB 29.700 29.700 29.788 -0.088 RESID 122 (E): H 7.369 7.369 7.730 -0.361 RESID 123 (M): N 116.735 116.735 118.015 -1.280 RESID 123 (M): HA 3.941 3.941 4.226 -0.285 RESID 123 (M): CA 60.416 60.416 58.090 2.326 RESID 123 (M): CB 33.973 33.973 31.761 2.212 RESID 123 (M): H 8.794 8.794 8.122 0.672 RESID 124 (T): N 112.866 112.866 109.382 3.484 RESID 124 (T): HA 4.605 4.605 4.330 0.275 RESID 124 (T): CA 64.742 64.742 64.442 0.300 RESID 124 (T): CB 68.392 68.392 68.918 -0.526 RESID 124 (T): H 8.622 8.622 8.215 0.407 RESID 125 (E): N 125.722 125.722 120.666 5.056 RESID 125 (E): HA 4.143 4.143 4.158 -0.015 RESID 125 (E): CA 59.639 59.639 58.288 1.351 RESID 125 (E): H 8.054 8.054 7.540 0.514 RESID 126 (R): N 114.393 114.393 117.323 -2.930 RESID 126 (R): HA 4.373 4.373 4.293 0.080 RESID 126 (R): CA 56.472 56.472 56.622 -0.150 RESID 126 (R): CB 31.800 31.800 30.979 0.821 RESID 126 (R): H 7.703 7.703 7.991 -0.288 RESID 127 (G): N 107.070 107.070 106.563 0.507 RESID 127 (G): CA 46.200 46.200 45.895 0.305 RESID 127 (G): H 7.759 7.759 7.784 -0.025 RESID 128 (L): N 116.338 116.338 118.088 -1.750 RESID 128 (L): HA 4.371 4.371 4.603 -0.232 RESID 128 (L): CA 55.572 55.572 54.989 0.583 RESID 128 (L): CB 42.427 42.427 42.979 -0.552 RESID 128 (L): H 8.293 8.293 7.592 0.701 RESID 129 (A): N 116.379 116.379 119.006 -2.627 RESID 129 (A): HA 5.130 5.130 4.907 0.223 RESID 129 (A): CA 50.142 50.142 50.900 -0.758 RESID 129 (A): CB 23.308 23.308 22.434 0.874 RESID 129 (A): H 7.351 7.351 7.388 -0.037 RESID 130 (R): N 115.969 115.969 120.931 -4.962 RESID 130 (R): HA 4.922 4.922 4.863 0.059 RESID 130 (R): CA 53.189 53.189 54.573 -1.384 RESID 130 (R): CB 33.453 33.453 34.435 -0.982 RESID 130 (R): H 8.771 8.771 8.671 0.100 RESID 131 (M): N 120.973 120.973 123.897 -2.924 RESID 131 (M): HA 4.415 4.415 4.394 0.021 RESID 131 (M): CA 55.677 55.677 56.741 -1.064 RESID 131 (M): CB 31.527 31.527 32.265 -0.738 RESID 131 (M): H 8.910 8.910 8.704 0.206 N HA C CA CB H RESID 74 (T): -1.390 -0.152 ----- -0.635 -1.625 0.058 RESID 75 (V): 1.863 0.312 ----- -0.532 1.605 0.226 RESID 76 (I): 4.570 -0.261 ----- 0.623 0.071 0.624 RESID 77 (L): -1.466 -0.254 ----- 0.479 0.311 -0.079 RESID 78 (D): -4.649 -0.110 ----- -0.022 -0.538 -0.161 RESID 79 (T): 2.294 -0.386 ----- 2.337 -2.373 0.396 RESID 80 (S): 2.776 0.197 ----- 0.608 0.645 -0.205 RESID 81 (E): 0.842 -0.060 ----- 0.137 -1.030 -0.200 RESID 82 (L): -2.712 0.021 ----- -1.545 0.469 -0.379 RESID 83 (V): 1.327 -0.125 ----- -0.051 -0.707 0.313 RESID 84 (T): -3.086 0.562 ----- -1.184 -0.442 -0.163 RESID 85 (V): -6.909 0.548 ----- -2.289 0.331 0.460 RESID 86 (V): -10.823 -0.437 ----- 1.647 -0.653 0.289 RESID 87 (A): -3.000 -0.110 ----- 1.122 -0.671 0.055 RESID 88 (L): 0.797 -0.025 ----- -1.071 0.023 0.129 RESID 89 (V): -0.398 0.045 ----- -1.108 1.334 -0.092 RESID 90 (K): -3.870 0.384 ----- -0.279 1.345 -0.185 RESID 91 (L): -1.241 -0.007 ----- -0.458 -0.115 0.457 RESID 92 (H): -1.647 0.309 ----- 0.396 -0.214 -0.039 RESID 93 (T): 1.896 0.027 ----- -1.238 -1.245 0.225 RESID 94 (D): -5.835 -0.176 ----- 0.903 0.020 -0.352 RESID 95 (A): -2.132 0.507 ----- -0.211 2.948 0.224 RESID 96 (L): -3.538 0.883 ----- -0.765 2.186 0.291 RESID 97 (H): -2.565 -0.189 ----- 1.683 0.365 0.624 RESID 98 (A): -3.649 -0.599 ----- 2.407 0.189 -0.609 RESID 99 (T): -5.467 0.374 ----- -2.057 1.308 2.154 RESID 100 (R): 3.947 0.141 ----- 0.193 1.730 1.319 RESID 101 (D): 4.016 -0.080 ----- -0.711 -2.126 0.436 RESID 102 (E): -0.024 0.272 ----- -1.689 0.789 -0.373 RESID 103 (P): ----- 0.593 ----- 0.063 0.599 ----- RESID 104 (V): 1.964 0.265 ----- -0.803 0.874 -0.049 RESID 105 (A): -1.936 0.569 ----- -0.805 0.575 0.326 RESID 106 (F): 4.195 0.667 ----- 0.404 0.570 0.565 RESID 107 (V): 1.887 -0.127 ----- -0.318 1.220 -0.257 RESID 108 (L): 0.724 -0.485 ----- 0.003 -2.283 -0.720 RESID 109 (P): ----- -0.778 ----- 0.113 0.733 ----- RESID 110 (G): 0.000 ----- ----- -0.408 ----- 0.645 RESID 111 (T): -0.874 -0.252 ----- 1.506 -0.458 0.131 RESID 112 (A): 2.233 1.144 ----- -0.904 0.355 0.367 RESID 113 (F): -5.226 -0.201 ----- 1.249 -3.194 0.580 RESID 114 (R): -6.750 0.643 ----- -0.827 4.067 0.577 RESID 115 (V): -3.210 0.226 ----- -0.849 2.035 -0.236 RESID 116 (S): 0.866 0.072 ----- 0.106 0.034 0.248 RESID 117 (A): -3.916 -0.122 ----- 0.973 -0.615 0.719 RESID 118 (G): -0.219 ----- ----- 0.639 ----- 1.297 RESID 119 (V): 1.769 0.122 ----- 0.263 0.503 -0.333 RESID 120 (A): 1.215 -0.240 ----- 0.172 0.490 0.657 RESID 121 (A): -0.352 0.097 ----- -0.002 -0.527 0.178 RESID 122 (E): 1.080 0.028 ----- 0.296 -0.088 -0.361 RESID 123 (M): -1.280 -0.285 ----- 2.326 2.212 0.672 RESID 124 (T): 3.484 0.275 ----- 0.300 -0.526 0.407 RESID 125 (E): 5.056 -0.015 ----- 1.351 ----- 0.514 RESID 126 (R): -2.930 0.080 ----- -0.150 0.821 -0.288 RESID 127 (G): 0.507 ----- ----- 0.305 ----- -0.025 RESID 128 (L): -1.750 -0.232 ----- 0.583 -0.552 0.701 RESID 129 (A): -2.627 0.223 ----- -0.758 0.874 -0.037 RESID 130 (R): -4.962 0.059 ----- -1.384 -0.982 0.100 RESID 131 (M): -2.924 0.021 ----- -1.064 -0.738 0.206 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 57 Average Difference: 0.906 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 62 Average Difference: -0.081 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 59 Average Difference: 0.020 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 55 Average Difference: -0.162 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 57 Average Difference: -0.211 +/- 0.492 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 73 (D): N 119.729 119.729 120.308 -0.579 RESID 73 (D): HA 4.620 4.620 4.714 -0.094 RESID 73 (D): CA 54.246 54.246 54.074 0.172 RESID 73 (D): CB 41.077 41.077 41.641 -0.564 RESID 73 (D): H 8.508 8.508 8.468 0.040 RESID 74 (T): N 114.613 114.613 114.046 0.567 RESID 74 (T): HA 4.328 4.328 4.422 -0.094 RESID 74 (T): CA 62.046 62.046 62.326 -0.280 RESID 74 (T): CB 69.779 69.779 70.586 -0.807 RESID 74 (T): H 8.047 8.047 7.897 0.150 RESID 75 (V): N 123.803 123.803 120.693 3.110 RESID 75 (V): HA 4.123 4.123 3.798 0.325 RESID 75 (V): CA 62.272 62.272 63.179 -0.908 RESID 75 (V): CB 32.873 32.873 30.858 2.014 RESID 75 (V): H 8.225 8.225 7.893 0.332 RESID 76 (I): N 126.050 126.050 120.492 5.558 RESID 76 (I): HA 4.172 4.172 4.361 -0.189 RESID 76 (I): CA 60.469 60.469 60.511 -0.042 RESID 76 (I): CB 38.570 38.570 40.116 -1.546 RESID 76 (I): H 8.349 8.349 7.609 0.740 RESID 77 (L): N 127.505 127.505 128.635 -1.130 RESID 77 (L): HA 4.374 4.374 4.545 -0.171 RESID 77 (L): CA 55.042 55.042 54.170 0.872 RESID 77 (L): CB 42.700 42.700 42.111 0.589 RESID 77 (L): H 8.408 8.408 8.534 -0.126 RESID 78 (D): N 122.422 122.422 124.987 -2.565 RESID 78 (D): HA 4.809 4.809 4.921 -0.112 RESID 78 (D): CA 53.746 53.746 53.887 -0.141 RESID 78 (D): CB 41.327 41.327 43.029 -1.702 RESID 78 (D): H 8.468 8.468 8.523 -0.055 RESID 79 (T): N 115.682 115.682 114.462 1.220 RESID 79 (T): HA 4.237 4.237 4.366 -0.129 RESID 79 (T): CA 62.272 62.272 63.044 -0.772 RESID 79 (T): CB 68.766 68.766 69.483 -0.717 RESID 79 (T): H 8.447 8.447 8.415 0.032 RESID 80 (S): N 118.485 118.485 115.631 2.854 RESID 80 (S): HA 4.349 4.349 4.472 -0.123 RESID 80 (S): CA 60.346 60.346 58.594 1.752 RESID 80 (S): CB 63.372 63.372 63.370 0.002 RESID 80 (S): H 8.521 8.521 7.857 0.664 RESID 81 (E): N 121.082 121.082 122.421 -1.339 RESID 81 (E): HA 4.399 4.399 4.478 -0.079 RESID 81 (E): CA 55.946 55.946 56.578 -0.632 RESID 81 (E): CB 30.073 30.073 31.309 -1.236 RESID 81 (E): H 8.192 8.192 8.255 -0.063 RESID 82 (L): N 120.855 120.855 124.362 -3.507 RESID 82 (L): HA 4.486 4.486 4.696 -0.210 RESID 82 (L): CA 54.319 54.319 54.361 -0.042 RESID 82 (L): CB 43.302 43.302 42.670 0.632 RESID 82 (L): H 7.804 7.804 8.543 -0.739 RESID 83 (V): N 119.700 119.700 118.281 1.419 RESID 83 (V): HA 4.429 4.429 4.555 -0.126 RESID 83 (V): CA 60.069 60.069 60.089 -0.020 RESID 83 (V): CB 34.830 34.830 35.068 -0.238 RESID 83 (V): H 9.270 9.270 9.060 0.210 RESID 84 (T): N 118.866 118.866 123.239 -4.373 RESID 84 (T): HA 4.838 4.838 4.227 0.611 RESID 84 (T): CA 62.246 62.246 63.353 -1.107 RESID 84 (T): CB 68.463 68.463 68.764 -0.301 RESID 84 (T): H 8.380 8.380 8.566 -0.186 RESID 85 (V): N 120.684 120.684 128.005 -7.321 RESID 85 (V): HA 4.786 4.786 4.346 0.440 RESID 85 (V): CA 57.719 57.719 59.723 -2.004 RESID 85 (V): CB 35.000 35.000 34.644 0.356 RESID 85 (V): H 8.678 8.678 8.358 0.320 RESID 86 (V): N 116.897 116.897 127.887 -10.990 RESID 86 (V): HA 4.583 4.583 5.099 -0.516 RESID 86 (V): CA 60.546 60.546 58.977 1.569 RESID 86 (V): CB 34.700 34.700 35.325 -0.625 RESID 86 (V): H 8.926 8.926 8.841 0.085 RESID 87 (A): N 127.774 127.774 130.952 -3.178 RESID 87 (A): HA 4.357 4.357 4.442 -0.085 RESID 87 (A): CA 53.527 53.527 52.560 0.967 RESID 87 (A): CB 19.248 19.248 19.843 -0.595 RESID 87 (A): H 8.508 8.508 8.487 0.021 RESID 88 (L): N 122.162 122.162 120.751 1.411 RESID 88 (L): HA 4.565 4.565 4.636 -0.071 RESID 88 (L): CA 55.019 55.019 55.550 -0.531 RESID 88 (L): CB 42.700 42.700 42.553 0.147 RESID 88 (L): H 9.104 9.104 8.991 0.113 RESID 89 (V): N 112.263 112.263 112.487 -0.224 RESID 89 (V): HA 4.532 4.532 4.372 0.160 RESID 89 (V): CA 58.446 58.446 59.812 -1.365 RESID 89 (V): CB 36.300 36.300 35.228 1.072 RESID 89 (V): H 7.444 7.444 7.524 -0.080 RESID 90 (K): N 118.799 118.799 121.380 -2.581 RESID 90 (K): HA 4.582 4.582 4.253 0.329 RESID 90 (K): CA 56.946 56.946 57.249 -0.303 RESID 90 (K): CB 32.573 32.573 31.211 1.362 RESID 90 (K): H 8.198 8.198 8.328 -0.130 RESID 91 (L): N 124.814 124.814 126.136 -1.322 RESID 91 (L): HA 4.750 4.750 4.777 -0.027 RESID 91 (L): CA 54.132 54.132 54.374 -0.242 RESID 91 (L): CB 46.400 46.400 46.582 -0.182 RESID 91 (L): H 8.351 8.351 8.260 0.091 RESID 92 (H): N 121.971 121.971 123.258 -1.287 RESID 92 (H): HA 5.112 5.112 4.830 0.282 RESID 92 (H): CA 55.553 55.553 55.294 0.259 RESID 92 (H): CB 30.227 30.227 30.313 -0.086 RESID 92 (H): H 8.555 8.555 8.579 -0.024 RESID 93 (T): N 119.332 119.332 117.718 1.614 RESID 93 (T): HA 4.492 4.492 4.550 -0.058 RESID 93 (T): CA 59.546 59.546 59.888 -0.341 RESID 93 (T): CB 69.472 69.472 70.176 -0.704 RESID 93 (T): H 8.182 8.182 7.954 0.228 RESID 94 (D): N 121.861 121.861 125.021 -3.160 RESID 94 (D): HA 4.979 4.979 5.256 -0.277 RESID 94 (D): CA 53.673 53.673 52.051 1.622 RESID 94 (D): CB 41.027 41.027 40.157 0.870 RESID 94 (D): H 8.133 8.133 8.404 -0.271 RESID 95 (A): N 125.785 125.785 124.355 1.430 RESID 95 (A): HA 5.153 5.153 4.565 0.588 RESID 95 (A): CA 50.916 50.916 50.483 0.433 RESID 95 (A): CB 24.090 24.090 22.563 1.527 RESID 95 (A): H 7.992 7.992 8.169 -0.177 RESID 96 (L): N 120.726 120.726 119.201 1.525 RESID 96 (L): HA 5.311 5.311 4.565 0.746 RESID 96 (L): CA 53.416 53.416 54.561 -1.145 RESID 96 (L): CB 46.000 46.000 45.662 0.338 RESID 96 (L): H 8.661 8.661 8.514 0.147 RESID 97 (H): N 121.175 121.175 123.814 -2.639 RESID 97 (H): HA 4.269 4.269 4.470 -0.201 RESID 97 (H): CA 58.316 58.316 56.482 1.834 RESID 97 (H): CB 30.973 30.973 30.826 0.147 RESID 97 (H): H 8.725 8.725 8.206 0.519 RESID 98 (A): N 126.618 126.618 130.509 -3.891 RESID 98 (A): HA 3.759 3.759 4.279 -0.520 RESID 98 (A): CA 56.672 56.672 54.226 2.446 RESID 98 (A): CB 19.377 19.377 19.278 0.099 RESID 98 (A): H 8.260 8.260 8.774 -0.514 RESID 99 (T): N 107.369 107.369 110.939 -3.570 RESID 99 (T): HA 4.584 4.584 4.329 0.255 RESID 99 (T): CA 61.872 61.872 63.437 -1.565 RESID 99 (T): CB 70.442 70.442 69.077 1.365 RESID 99 (T): H 10.304 10.304 8.432 1.872 RESID 100 (R): N 124.395 124.395 119.335 5.060 RESID 100 (R): HA 4.567 4.567 4.482 0.085 RESID 100 (R): CA 55.246 55.246 54.698 0.548 RESID 100 (R): CB 32.673 32.673 32.438 0.235 RESID 100 (R): H 9.037 9.037 7.641 1.396 RESID 101 (D): N 124.596 124.596 120.698 3.898 RESID 101 (D): HA 4.733 4.733 4.796 -0.064 RESID 101 (D): CA 52.916 52.916 53.566 -0.651 RESID 101 (D): CB 38.097 38.097 40.245 -2.147 RESID 101 (D): H 8.898 8.898 8.485 0.413 RESID 102 (E): N 121.916 121.916 122.124 -0.208 RESID 102 (E): HA 4.918 4.918 4.636 0.282 RESID 102 (E): CA 52.546 52.546 54.283 -1.737 RESID 102 (E): CB 33.062 33.062 32.315 0.747 RESID 102 (E): H 7.876 7.876 8.225 -0.349 RESID 103 (P): HA 5.099 5.099 4.411 0.688 RESID 103 (P): CA 62.689 62.689 62.494 0.195 RESID 103 (P): CB 33.140 33.140 32.513 0.627 RESID 104 (V): N 118.661 118.661 118.590 0.071 RESID 104 (V): HA 4.403 4.403 4.157 0.246 RESID 104 (V): CA 61.216 61.216 61.131 0.085 RESID 104 (V): CB 35.543 35.543 34.217 1.326 RESID 104 (V): H 8.362 8.362 8.342 0.020 RESID 105 (A): N 126.902 126.902 129.488 -2.586 RESID 105 (A): HA 5.170 5.170 4.520 0.650 RESID 105 (A): CA 51.622 51.622 52.302 -0.680 RESID 105 (A): CB 21.017 21.017 20.790 0.227 RESID 105 (A): H 8.726 8.726 8.315 0.411 RESID 106 (F): N 119.156 119.156 114.624 4.532 RESID 106 (F): HA 5.236 5.236 4.628 0.608 RESID 106 (F): CA 56.646 56.646 55.304 1.342 RESID 106 (F): CB 41.300 41.300 40.843 0.457 RESID 106 (F): H 7.597 7.597 6.948 0.649 RESID 107 (V): N 120.344 120.344 118.756 1.588 RESID 107 (V): HA 4.219 4.219 4.343 -0.124 RESID 107 (V): CA 59.546 59.546 60.017 -0.471 RESID 107 (V): CB 35.200 35.200 33.466 1.734 RESID 107 (V): H 8.267 8.267 8.743 -0.476 RESID 108 (L): N 121.820 121.820 121.916 -0.096 RESID 108 (L): HA 4.429 4.429 4.915 -0.486 RESID 108 (L): CA 51.866 51.866 51.336 0.530 RESID 108 (L): CB 41.100 41.100 43.562 -2.462 RESID 108 (L): H 7.737 7.737 8.387 -0.650 RESID 109 (P): HA 3.711 3.711 4.495 -0.784 RESID 109 (P): CA 63.672 63.672 63.418 0.254 RESID 109 (P): CB 31.073 31.073 30.407 0.666 RESID 110 (G): N 112.032 112.032 112.462 -0.430 RESID 110 (G): CA 44.843 44.843 45.120 -0.277 RESID 110 (G): H 9.026 9.026 8.298 0.728 RESID 111 (T): N 119.141 119.141 119.376 -0.235 RESID 111 (T): HA 4.330 4.330 4.625 -0.295 RESID 111 (T): CA 63.346 63.346 61.442 1.904 RESID 111 (T): CB 69.512 69.512 70.175 -0.663 RESID 111 (T): H 8.039 8.039 7.816 0.223 RESID 112 (A): N 131.125 131.125 129.018 2.107 RESID 112 (A): HA 5.707 5.707 4.595 1.112 RESID 112 (A): CA 50.312 50.312 51.224 -0.912 RESID 112 (A): CB 19.922 19.922 19.719 0.203 RESID 112 (A): H 8.900 8.900 8.529 0.371 RESID 113 (F): N 116.476 116.476 121.496 -5.020 RESID 113 (F): HA 4.658 4.658 4.864 -0.206 RESID 113 (F): CA 56.672 56.672 55.459 1.212 RESID 113 (F): CB 38.393 38.393 41.671 -3.278 RESID 113 (F): H 9.220 9.220 8.687 0.533 RESID 114 (R): N 117.116 117.116 124.297 -7.181 RESID 114 (R): HA 5.640 5.640 5.114 0.526 RESID 114 (R): CA 55.070 55.070 55.537 -0.467 RESID 114 (R): CB 34.900 34.900 30.838 4.062 RESID 114 (R): H 9.145 9.145 8.548 0.597 RESID 115 (V): N 113.755 113.755 117.737 -3.982 RESID 115 (V): HA 4.853 4.853 4.750 0.103 RESID 115 (V): CA 58.772 58.772 59.234 -0.462 RESID 115 (V): CB 37.500 37.500 35.699 1.801 RESID 115 (V): H 8.441 8.441 8.742 -0.301 RESID 116 (S): N 115.947 115.947 115.040 0.907 RESID 116 (S): HA 4.530 4.530 4.472 0.058 RESID 116 (S): CA 58.168 58.168 58.396 -0.228 RESID 116 (S): CB 64.399 64.399 63.311 1.088 RESID 116 (S): H 8.723 8.723 8.573 0.150 RESID 117 (A): N 123.625 123.625 126.811 -3.186 RESID 117 (A): HA 3.980 3.980 3.942 0.038 RESID 117 (A): CA 55.772 55.772 55.338 0.434 RESID 117 (A): CB 18.110 18.110 18.634 -0.524 RESID 117 (A): H 9.143 9.143 8.227 0.916 RESID 118 (G): N 106.332 106.332 105.046 1.286 RESID 118 (G): CA 46.900 46.900 45.948 0.952 RESID 118 (G): H 8.937 8.937 8.413 0.524 RESID 119 (V): N 124.965 124.965 123.052 1.913 RESID 119 (V): HA 3.843 3.843 3.720 0.123 RESID 119 (V): CA 65.816 65.816 65.381 0.435 RESID 119 (V): CB 31.967 31.967 31.880 0.087 RESID 119 (V): H 7.376 7.376 7.583 -0.207 RESID 120 (A): N 122.605 122.605 121.522 1.083 RESID 120 (A): HA 3.672 3.672 3.905 -0.233 RESID 120 (A): CA 55.472 55.472 55.304 0.168 RESID 120 (A): CB 18.454 18.454 17.896 0.558 RESID 120 (A): H 8.805 8.805 8.334 0.471 RESID 121 (A): N 119.852 119.852 120.276 -0.424 RESID 121 (A): HA 4.088 4.088 3.998 0.090 RESID 121 (A): CA 54.946 54.946 54.965 -0.019 RESID 121 (A): CB 17.678 17.678 18.236 -0.558 RESID 121 (A): H 7.976 7.976 7.822 0.154 RESID 122 (E): N 118.977 118.977 118.185 0.792 RESID 122 (E): HA 4.146 4.146 4.108 0.038 RESID 122 (E): CA 59.272 59.272 59.041 0.231 RESID 122 (E): CB 29.700 29.700 29.687 0.013 RESID 122 (E): H 7.369 7.369 7.722 -0.353 RESID 123 (M): N 116.735 116.735 118.068 -1.333 RESID 123 (M): HA 3.941 3.941 4.212 -0.271 RESID 123 (M): CA 60.416 60.416 58.253 2.163 RESID 123 (M): CB 33.973 33.973 31.726 2.247 RESID 123 (M): H 8.794 8.794 8.076 0.718 RESID 124 (T): N 112.866 112.866 110.395 2.471 RESID 124 (T): HA 4.605 4.605 4.357 0.248 RESID 124 (T): CA 64.742 64.742 65.516 -0.774 RESID 124 (T): CB 68.392 68.392 68.607 -0.215 RESID 124 (T): H 8.622 8.622 8.246 0.376 RESID 125 (E): N 125.722 125.722 120.246 5.476 RESID 125 (E): HA 4.143 4.143 4.188 -0.045 RESID 125 (E): CA 59.639 59.639 57.922 1.717 RESID 125 (E): H 8.054 8.054 7.532 0.522 RESID 126 (R): N 114.393 114.393 117.853 -3.460 RESID 126 (R): HA 4.373 4.373 4.268 0.105 RESID 126 (R): CA 56.472 56.472 56.855 -0.383 RESID 126 (R): CB 31.800 31.800 30.610 1.190 RESID 126 (R): H 7.703 7.703 8.030 -0.327 RESID 127 (G): N 107.070 107.070 105.462 1.608 RESID 127 (G): CA 46.200 46.200 45.581 0.619 RESID 127 (G): H 7.759 7.759 8.208 -0.449 RESID 128 (L): N 116.338 116.338 117.403 -1.065 RESID 128 (L): HA 4.371 4.371 4.655 -0.284 RESID 128 (L): CA 55.572 55.572 54.776 0.796 RESID 128 (L): CB 42.427 42.427 43.260 -0.833 RESID 128 (L): H 8.293 8.293 7.588 0.705 RESID 129 (A): N 116.379 116.379 119.503 -3.124 RESID 129 (A): HA 5.130 5.130 4.900 0.230 RESID 129 (A): CA 50.142 50.142 50.976 -0.834 RESID 129 (A): CB 23.308 23.308 22.331 0.977 RESID 129 (A): H 7.351 7.351 7.410 -0.059 RESID 130 (R): N 115.969 115.969 120.494 -4.525 RESID 130 (R): HA 4.922 4.922 4.875 0.047 RESID 130 (R): CA 53.189 53.189 54.497 -1.308 RESID 130 (R): CB 33.453 33.453 34.813 -1.360 RESID 130 (R): H 8.771 8.771 8.697 0.074 RESID 131 (M): N 120.973 120.973 122.348 -1.375 RESID 131 (M): HA 4.415 4.415 4.348 0.067 RESID 131 (M): CA 55.677 55.677 56.900 -1.223 RESID 131 (M): CB 31.527 31.527 32.279 -0.751 RESID 131 (M): H 8.910 8.910 8.684 0.226 N HA C CA CB H RESID 74 (T): 0.567 -0.094 ----- -0.280 -0.807 0.150 RESID 75 (V): 3.110 0.325 ----- -0.908 2.014 0.332 RESID 76 (I): 5.558 -0.189 ----- -0.042 -1.546 0.740 RESID 77 (L): -1.130 -0.171 ----- 0.872 0.589 -0.126 RESID 78 (D): -2.565 -0.112 ----- -0.141 -1.702 -0.055 RESID 79 (T): 1.220 -0.129 ----- -0.772 -0.717 0.032 RESID 80 (S): 2.854 -0.123 ----- 1.752 0.002 0.664 RESID 81 (E): -1.339 -0.079 ----- -0.632 -1.236 -0.063 RESID 82 (L): -3.507 -0.210 ----- -0.042 0.632 -0.739 RESID 83 (V): 1.419 -0.126 ----- -0.020 -0.238 0.210 RESID 84 (T): -4.373 0.611 ----- -1.107 -0.301 -0.186 RESID 85 (V): -7.321 0.440 ----- -2.004 0.356 0.320 RESID 86 (V): -10.990 -0.516 ----- 1.569 -0.625 0.085 RESID 87 (A): -3.178 -0.085 ----- 0.967 -0.595 0.021 RESID 88 (L): 1.411 -0.071 ----- -0.531 0.147 0.113 RESID 89 (V): -0.224 0.160 ----- -1.365 1.072 -0.080 RESID 90 (K): -2.581 0.329 ----- -0.303 1.362 -0.130 RESID 91 (L): -1.322 -0.027 ----- -0.242 -0.182 0.091 RESID 92 (H): -1.287 0.282 ----- 0.259 -0.086 -0.024 RESID 93 (T): 1.614 -0.058 ----- -0.341 -0.704 0.228 RESID 94 (D): -3.160 -0.277 ----- 1.622 0.870 -0.271 RESID 95 (A): 1.430 0.588 ----- 0.433 1.527 -0.177 RESID 96 (L): 1.525 0.746 ----- -1.145 0.338 0.147 RESID 97 (H): -2.639 -0.201 ----- 1.834 0.147 0.519 RESID 98 (A): -3.891 -0.520 ----- 2.446 0.099 -0.514 RESID 99 (T): -3.570 0.255 ----- -1.565 1.365 1.872 RESID 100 (R): 5.060 0.085 ----- 0.548 0.235 1.396 RESID 101 (D): 3.898 -0.064 ----- -0.651 -2.147 0.413 RESID 102 (E): -0.208 0.282 ----- -1.737 0.747 -0.349 RESID 103 (P): ----- 0.688 ----- 0.195 0.627 ----- RESID 104 (V): 0.071 0.246 ----- 0.085 1.326 0.020 RESID 105 (A): -2.586 0.650 ----- -0.680 0.227 0.411 RESID 106 (F): 4.532 0.608 ----- 1.342 0.457 0.649 RESID 107 (V): 1.588 -0.124 ----- -0.471 1.734 -0.476 RESID 108 (L): -0.096 -0.486 ----- 0.530 -2.462 -0.650 RESID 109 (P): ----- -0.784 ----- 0.254 0.666 ----- RESID 110 (G): -0.430 ----- ----- -0.277 ----- 0.728 RESID 111 (T): -0.235 -0.295 ----- 1.904 -0.663 0.223 RESID 112 (A): 2.107 1.112 ----- -0.912 0.203 0.371 RESID 113 (F): -5.020 -0.206 ----- 1.212 -3.278 0.533 RESID 114 (R): -7.181 0.526 ----- -0.467 4.062 0.597 RESID 115 (V): -3.982 0.103 ----- -0.462 1.801 -0.301 RESID 116 (S): 0.907 0.058 ----- -0.228 1.088 0.150 RESID 117 (A): -3.186 0.038 ----- 0.434 -0.524 0.916 RESID 118 (G): 1.286 ----- ----- 0.952 ----- 0.524 RESID 119 (V): 1.913 0.123 ----- 0.435 0.087 -0.207 RESID 120 (A): 1.083 -0.233 ----- 0.168 0.558 0.471 RESID 121 (A): -0.424 0.090 ----- -0.019 -0.558 0.154 RESID 122 (E): 0.792 0.038 ----- 0.231 0.013 -0.353 RESID 123 (M): -1.333 -0.271 ----- 2.163 2.247 0.718 RESID 124 (T): 2.471 0.248 ----- -0.774 -0.215 0.376 RESID 125 (E): 5.476 -0.045 ----- 1.717 ----- 0.522 RESID 126 (R): -3.460 0.105 ----- -0.383 1.190 -0.327 RESID 127 (G): 1.608 ----- ----- 0.619 ----- -0.449 RESID 128 (L): -1.065 -0.284 ----- 0.796 -0.833 0.705 RESID 129 (A): -3.124 0.230 ----- -0.834 0.977 -0.059 RESID 130 (R): -4.525 0.047 ----- -1.308 -1.360 0.074 RESID 131 (M): -1.375 0.067 ----- -1.223 -0.751 0.226 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 57 Average Difference: 0.673 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 62 Average Difference: -0.070 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 59 Average Difference: -0.062 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 55 Average Difference: -0.121 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 57 Average Difference: -0.179 +/- 0.474 ppm