For BMRB entry 19774: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 117.964 4.832 RESID -2 (L): HA 4.345 4.345 3.888 0.457 RESID -2 (L): C 178.154 178.154 177.445 0.709 RESID -2 (L): CA 55.592 55.592 55.752 -0.160 RESID -2 (L): CB 42.228 42.228 39.923 2.304 RESID -2 (L): H 8.704 8.704 8.732 -0.028 RESID -1 (G): N 110.002 110.002 105.126 4.876 RESID -1 (G): C 174.468 174.468 174.794 -0.326 RESID -1 (G): CA 45.323 45.323 45.264 0.059 RESID -1 (G): H 8.548 8.548 8.167 0.381 RESID 75 (K): N 123.250 123.250 122.852 0.398 RESID 75 (K): HA 4.303 4.303 4.288 0.015 RESID 75 (K): C 176.826 176.826 176.390 0.436 RESID 75 (K): CA 56.381 56.381 56.190 0.191 RESID 75 (K): CB 32.874 32.874 33.121 -0.247 RESID 75 (K): H 8.447 8.447 8.280 0.166 RESID 76 (I): N 123.138 123.138 122.028 1.110 RESID 76 (I): HA 4.092 4.092 4.073 0.019 RESID 76 (I): C 176.311 176.311 176.631 -0.320 RESID 76 (I): CA 61.588 61.588 60.295 1.293 RESID 76 (I): CB 38.569 38.569 36.291 2.278 RESID 76 (I): H 8.315 8.315 8.135 0.180 RESID 77 (A): N 127.035 127.035 130.937 -3.902 RESID 77 (A): HA 4.258 4.258 4.273 -0.015 RESID 77 (A): C 177.642 177.642 177.388 0.254 RESID 77 (A): CA 52.835 52.835 51.528 1.307 RESID 77 (A): CB 19.100 19.100 19.626 -0.526 RESID 77 (A): H 8.446 8.446 7.996 0.450 RESID 78 (Q): N 119.150 119.150 120.213 -1.063 RESID 78 (Q): HA 4.313 4.313 4.258 0.055 RESID 78 (Q): C 176.025 176.025 176.013 0.012 RESID 78 (Q): CA 55.721 55.721 55.776 -0.055 RESID 78 (Q): CB 29.531 29.531 29.067 0.464 RESID 78 (Q): H 8.323 8.323 8.366 -0.043 RESID 79 (M): N 122.456 122.456 120.150 2.306 RESID 79 (M): HA 4.619 4.619 4.939 -0.320 RESID 79 (M): C 177.080 177.080 176.879 0.201 RESID 79 (M): CA 56.021 56.021 54.208 1.813 RESID 79 (M): CB 34.723 34.723 33.247 1.476 RESID 79 (M): H 8.410 8.410 8.127 0.283 RESID 80 (T): N 115.145 115.145 113.864 1.281 RESID 80 (T): HA 4.390 4.390 4.523 -0.133 RESID 80 (T): C 175.463 175.463 175.502 -0.039 RESID 80 (T): CA 61.546 61.546 61.034 0.512 RESID 80 (T): CB 70.845 70.845 70.828 0.017 RESID 80 (T): H 8.915 8.915 8.382 0.533 RESID 81 (E): N 122.254 122.254 121.552 0.702 RESID 81 (E): HA 4.007 4.007 4.006 0.001 RESID 81 (E): C 178.734 178.734 178.792 -0.058 RESID 81 (E): CA 59.798 59.798 60.025 -0.227 RESID 81 (E): CB 29.394 29.394 29.079 0.315 RESID 81 (E): H 9.076 9.076 8.989 0.087 RESID 82 (E): N 119.436 119.436 117.773 1.663 RESID 82 (E): HA 4.123 4.123 4.133 -0.010 RESID 82 (E): C 179.545 179.545 179.120 0.425 RESID 82 (E): CA 59.825 59.825 59.396 0.429 RESID 82 (E): CB 29.268 29.268 28.988 0.280 RESID 82 (E): H 8.839 8.839 8.747 0.092 RESID 83 (E): N 121.597 121.597 120.292 1.305 RESID 83 (E): HA 4.102 4.102 4.010 0.092 RESID 83 (E): C 179.440 179.440 178.823 0.617 RESID 83 (E): CA 58.903 58.903 59.355 -0.452 RESID 83 (E): CB 30.027 30.027 29.585 0.442 RESID 83 (E): H 8.029 8.029 7.668 0.361 RESID 84 (Q): N 120.565 120.565 119.151 1.414 RESID 84 (Q): HA 4.029 4.029 4.069 -0.040 RESID 84 (Q): C 178.689 178.689 178.370 0.319 RESID 84 (Q): CA 59.019 59.019 58.780 0.239 RESID 84 (Q): CB 28.613 28.613 28.500 0.113 RESID 84 (Q): H 8.575 8.575 7.882 0.693 RESID 85 (F): N 121.525 121.525 120.538 0.987 RESID 85 (F): HA 4.229 4.229 4.103 0.126 RESID 85 (F): C 177.713 177.713 176.710 1.003 RESID 85 (F): CA 60.323 60.323 60.830 -0.507 RESID 85 (F): CB 38.720 38.720 38.897 -0.177 RESID 85 (F): H 8.483 8.483 7.945 0.538 RESID 86 (A): N 121.849 121.849 122.625 -0.776 RESID 86 (A): HA 4.144 4.144 3.903 0.241 RESID 86 (A): C 180.283 180.283 179.400 0.883 RESID 86 (A): CA 54.695 54.695 55.100 -0.405 RESID 86 (A): CB 18.212 18.212 18.082 0.130 RESID 86 (A): H 8.072 8.072 8.088 -0.016 RESID 87 (L): N 120.459 120.459 119.643 0.816 RESID 87 (L): HA 4.218 4.218 3.927 0.291 RESID 87 (L): C 178.387 178.387 178.790 -0.403 RESID 87 (L): CA 57.257 57.257 57.835 -0.578 RESID 87 (L): CB 41.875 41.875 41.380 0.495 RESID 87 (L): H 8.010 8.010 8.051 -0.041 RESID 88 (A): N 122.123 122.123 121.966 0.157 RESID 88 (A): HA 4.134 4.134 3.965 0.169 RESID 88 (A): C 180.241 180.241 179.704 0.537 RESID 88 (A): CA 54.492 54.492 54.828 -0.336 RESID 88 (A): CB 17.859 17.859 18.090 -0.231 RESID 88 (A): H 7.981 7.981 7.531 0.450 RESID 89 (L): N 119.923 119.923 118.312 1.611 RESID 89 (L): HA 4.134 4.134 3.771 0.363 RESID 89 (L): C 178.981 178.981 178.852 0.129 RESID 89 (L): CA 57.004 57.004 57.325 -0.321 RESID 89 (L): CB 41.945 41.945 41.403 0.542 RESID 89 (L): H 7.897 7.897 7.389 0.508 RESID 90 (K): N 120.679 120.679 120.285 0.394 RESID 90 (K): HA 4.176 4.176 3.930 0.246 RESID 90 (K): C 178.799 178.799 179.021 -0.222 RESID 90 (K): CA 58.199 58.199 59.473 -1.274 RESID 90 (K): CB 32.443 32.443 32.359 0.084 RESID 90 (K): H 7.913 7.913 7.853 0.060 RESID 91 (M): N 118.958 118.958 118.242 0.716 RESID 91 (M): HA 4.366 4.366 4.070 0.296 RESID 91 (M): C 177.925 177.925 178.358 -0.433 RESID 91 (M): CA 57.121 57.121 59.077 -1.956 RESID 91 (M): CB 32.242 32.242 32.505 -0.263 RESID 91 (M): H 8.392 8.392 8.355 0.037 RESID 92 (S): N 116.458 116.458 115.376 1.082 RESID 92 (S): HA 4.376 4.376 4.348 0.028 RESID 92 (S): C 175.910 175.910 176.725 -0.815 RESID 92 (S): CA 60.139 60.139 61.429 -1.290 RESID 92 (S): CB 63.292 63.292 63.004 0.288 RESID 92 (S): H 8.268 8.268 7.799 0.469 RESID 93 (E): N 122.379 122.379 121.006 1.373 RESID 93 (E): HA 4.208 4.208 4.040 0.168 RESID 93 (E): CA 57.993 57.993 59.071 -1.077 RESID 93 (E): CB 29.786 29.786 29.272 0.514 RESID 93 (E): H 8.255 8.255 7.768 0.487 RESID 94 (Q): C 177.043 177.043 178.797 -1.754 RESID 94 (Q): CA 57.109 57.109 58.549 -1.440 RESID 94 (Q): CB 28.971 28.971 28.348 0.623 RESID 95 (E): N 121.162 121.162 119.524 1.638 RESID 95 (E): HA 4.166 4.166 4.068 0.098 RESID 95 (E): C 177.150 177.150 178.681 -1.531 RESID 95 (E): CA 57.579 57.579 58.876 -1.297 RESID 95 (E): CB 29.982 29.982 29.361 0.621 RESID 95 (E): H 8.294 8.294 7.980 0.314 RESID 96 (A): N 123.599 123.599 121.309 2.290 RESID 96 (A): HA 4.313 4.313 4.182 0.131 RESID 96 (A): C 178.276 178.276 179.545 -1.269 RESID 96 (A): CA 53.182 53.182 54.551 -1.369 RESID 96 (A): CB 18.685 18.685 18.841 -0.156 RESID 96 (A): H 8.209 8.209 7.666 0.543 RESID 97 (R): N 119.759 119.759 116.278 3.481 RESID 97 (R): HA 4.292 4.292 4.126 0.166 RESID 97 (R): C 176.904 176.904 177.459 -0.555 RESID 97 (R): CA 56.702 56.702 58.229 -1.527 RESID 97 (R): CB 30.870 30.870 30.124 0.746 RESID 97 (R): H 8.123 8.123 7.759 0.364 RESID 98 (E): N 121.995 121.995 116.972 5.023 RESID 98 (E): HA 4.260 4.260 4.238 0.022 RESID 98 (E): C 176.939 176.939 176.854 0.085 RESID 98 (E): CA 56.950 56.950 56.496 0.454 RESID 98 (E): CB 30.051 30.051 29.570 0.481 RESID 98 (E): H 8.382 8.382 7.617 0.765 RESID 99 (V): N 121.412 121.412 120.413 0.999 RESID 99 (V): HA 4.071 4.071 3.880 0.191 RESID 99 (V): C 176.276 176.276 175.202 1.074 RESID 99 (V): CA 62.936 62.936 63.107 -0.171 RESID 99 (V): CB 32.750 32.750 32.042 0.708 RESID 99 (V): H 8.269 8.269 7.158 1.111 RESID 100 (N): N 122.455 122.455 124.962 -2.507 RESID 100 (N): HA 4.819 4.819 4.739 0.080 RESID 100 (N): C 175.671 175.671 176.146 -0.475 RESID 100 (N): CA 53.425 53.425 52.460 0.965 RESID 100 (N): CB 39.040 39.040 38.704 0.336 RESID 100 (N): H 8.642 8.642 8.607 0.035 RESID 101 (S): N 117.265 117.265 118.614 -1.349 RESID 101 (S): HA 4.408 4.408 4.200 0.208 RESID 101 (S): C 175.147 175.147 175.900 -0.753 RESID 101 (S): CA 59.187 59.187 60.759 -1.572 RESID 101 (S): CB 63.672 63.672 62.972 0.700 RESID 101 (S): H 8.548 8.548 9.030 -0.482 RESID 102 (Q): N 122.686 122.686 119.997 2.689 RESID 102 (Q): HA 4.292 4.292 4.100 0.192 RESID 102 (Q): C 177.127 177.127 178.495 -1.368 RESID 102 (Q): CA 57.385 57.385 58.617 -1.232 RESID 102 (Q): CB 28.800 28.800 27.881 0.919 RESID 102 (Q): H 8.596 8.596 8.693 -0.097 RESID 103 (E): N 121.071 121.071 120.381 0.690 RESID 103 (E): HA 4.176 4.176 4.001 0.175 RESID 103 (E): C 178.080 178.080 178.713 -0.633 RESID 103 (E): CA 58.301 58.301 59.695 -1.394 RESID 103 (E): CB 29.701 29.701 29.485 0.216 RESID 103 (E): H 8.502 8.502 7.733 0.769 RESID 104 (E): N 121.073 121.073 119.016 2.057 RESID 104 (E): C 178.186 178.186 179.010 -0.824 RESID 104 (E): H 8.389 8.389 7.733 0.656 RESID 105 (E): N 121.561 121.561 121.162 0.399 RESID 105 (E): C 178.380 178.380 178.620 -0.240 RESID 105 (E): H 8.454 8.454 7.840 0.614 RESID 106 (E): N 120.852 120.852 120.161 0.691 RESID 106 (E): C 178.758 178.758 178.498 0.260 RESID 106 (E): H 8.473 8.473 8.620 -0.147 RESID 107 (E): N 120.445 120.445 119.576 0.869 RESID 107 (E): C 178.661 178.661 178.529 0.132 RESID 107 (E): H 8.396 8.396 7.765 0.631 RESID 108 (E): N 121.089 121.089 120.076 1.013 RESID 108 (E): C 178.454 178.454 179.113 -0.659 RESID 108 (E): H 8.139 8.139 7.582 0.557 RESID 109 (L): N 120.552 120.552 120.145 0.407 RESID 109 (L): HA 4.113 4.113 4.007 0.106 RESID 109 (L): C 180.104 180.104 179.276 0.828 RESID 109 (L): CA 57.910 57.910 57.624 0.286 RESID 109 (L): CB 41.691 41.691 41.829 -0.138 RESID 109 (L): H 8.097 8.097 8.189 -0.092 RESID 110 (L): N 121.275 121.275 120.246 1.029 RESID 110 (L): HA 4.239 4.239 3.954 0.285 RESID 110 (L): CA 57.495 57.495 58.099 -0.604 RESID 110 (L): CB 41.656 41.656 41.542 0.114 RESID 110 (L): H 7.964 7.964 8.211 -0.247 RESID 112 (K): N 120.602 120.602 119.438 1.164 RESID 112 (K): C 177.904 177.904 178.587 -0.683 RESID 112 (K): H 8.279 8.279 7.685 0.594 RESID 113 (A): N 122.972 122.972 122.448 0.524 RESID 113 (A): HA 4.282 4.282 4.068 0.214 RESID 113 (A): C 180.557 180.557 179.828 0.729 RESID 113 (A): CA 54.476 54.476 55.083 -0.607 RESID 113 (A): CB 18.266 18.266 18.041 0.225 RESID 113 (A): H 7.992 7.992 8.264 -0.272 RESID 114 (I): N 120.299 120.299 118.831 1.468 RESID 114 (I): HA 3.849 3.849 3.585 0.264 RESID 114 (I): C 178.314 178.314 177.754 0.560 RESID 114 (I): CA 63.783 63.783 65.292 -1.509 RESID 114 (I): CB 38.331 38.331 37.720 0.611 RESID 114 (I): H 8.231 8.231 7.727 0.504 RESID 115 (A): N 124.227 124.227 121.634 2.593 RESID 115 (A): HA 4.208 4.208 3.982 0.226 RESID 115 (A): C 179.824 179.824 179.898 -0.074 RESID 115 (A): CA 54.557 54.557 55.357 -0.800 RESID 115 (A): CB 18.281 18.281 18.052 0.229 RESID 115 (A): H 8.087 8.087 7.553 0.534 RESID 116 (E): N 118.344 118.344 117.706 0.638 RESID 116 (E): HA 4.208 4.208 4.049 0.159 RESID 116 (E): C 178.142 178.142 178.350 -0.208 RESID 116 (E): CA 57.988 57.988 58.743 -0.755 RESID 116 (E): CB 29.653 29.653 29.231 0.422 RESID 116 (E): H 8.322 8.322 8.133 0.189 RESID 117 (S): N 115.778 115.778 113.968 1.810 RESID 117 (S): HA 4.380 4.380 4.231 0.149 RESID 117 (S): C 175.595 175.595 177.094 -1.499 RESID 117 (S): CA 59.926 59.926 61.377 -1.451 RESID 117 (S): CB 63.351 63.351 63.400 -0.049 RESID 117 (S): H 8.050 8.050 8.032 0.018 RESID 118 (L): N 122.792 122.792 121.597 1.195 RESID 118 (L): HA 4.282 4.282 4.166 0.116 RESID 118 (L): C 177.998 177.998 177.891 0.107 RESID 118 (L): CA 56.141 56.141 57.342 -1.201 RESID 118 (L): CB 42.074 42.074 41.060 1.014 RESID 118 (L): H 7.984 7.984 7.923 0.061 RESID 119 (N): N 118.030 118.030 115.398 2.632 RESID 119 (N): HA 4.703 4.703 4.787 -0.084 RESID 119 (N): C 175.640 175.640 175.778 -0.138 RESID 119 (N): CA 53.761 53.761 53.615 0.146 RESID 119 (N): CB 38.823 38.823 38.612 0.211 RESID 119 (N): H 8.199 8.199 7.772 0.427 RESID 120 (S): N 115.677 115.677 114.517 1.160 RESID 120 (S): HA 4.473 4.473 4.481 -0.008 RESID 120 (S): CA 58.803 58.803 58.240 0.563 RESID 120 (S): CB 63.708 63.708 63.214 0.494 RESID 120 (S): H 8.200 8.200 7.631 0.569 RESID 123 (P): C 177.186 177.186 176.124 1.062 RESID 123 (P): CA 63.358 63.358 62.714 0.644 RESID 123 (P): CB 32.163 32.163 32.329 -0.166 RESID 124 (S): N 116.200 116.200 117.526 -1.326 RESID 124 (S): HA 4.990 4.990 4.303 0.687 RESID 124 (S): C 174.548 174.548 174.382 0.166 RESID 124 (S): CA 58.600 58.600 58.114 0.486 RESID 124 (S): CB 63.727 63.727 64.051 -0.324 RESID 124 (S): H 8.596 8.596 8.296 0.300 RESID 125 (D): N 122.649 122.649 124.657 -2.008 RESID 125 (D): HA 4.608 4.608 4.652 -0.044 RESID 125 (D): C 176.378 176.378 176.909 -0.531 RESID 125 (D): CA 54.247 54.247 54.508 -0.261 RESID 125 (D): CB 41.080 41.080 41.471 -0.391 RESID 125 (D): H 8.427 8.427 8.431 -0.004 RESID 126 (A): N 124.975 124.975 127.970 -2.995 RESID 126 (A): HA 4.303 4.303 4.112 0.191 RESID 126 (A): C 178.138 178.138 178.149 -0.011 RESID 126 (A): CA 53.067 53.067 54.392 -1.325 RESID 126 (A): CB 18.919 18.919 19.013 -0.094 RESID 126 (A): H 8.401 8.401 8.444 -0.043 RESID 127 (S): N 114.892 114.892 114.775 0.117 RESID 127 (S): HA 4.380 4.380 4.322 0.058 RESID 127 (S): C 174.582 174.582 175.010 -0.428 RESID 127 (S): CA 58.826 58.826 58.774 0.052 RESID 127 (S): CB 63.662 63.662 63.070 0.592 RESID 127 (S): H 8.403 8.403 7.860 0.543 RESID 128 (A): N 125.815 125.815 122.284 3.531 RESID 128 (A): HA 4.389 4.389 3.993 0.396 RESID 128 (A): C 177.957 177.957 176.692 1.265 RESID 128 (A): CA 52.712 52.712 53.271 -0.559 RESID 128 (A): CB 19.244 19.244 17.300 1.944 RESID 128 (A): H 8.266 8.266 7.444 0.822 RESID 129 (T): N 113.766 113.766 115.611 -1.845 RESID 129 (T): HA 4.310 4.310 4.294 0.016 RESID 129 (T): C 174.414 174.414 173.995 0.419 RESID 129 (T): CA 62.010 62.010 62.136 -0.126 RESID 129 (T): CB 69.748 69.748 69.626 0.122 RESID 129 (T): H 8.200 8.200 7.726 0.474 RESID 130 (R): N 124.611 124.611 125.089 -0.478 RESID 130 (R): HA 4.450 4.450 4.379 0.071 RESID 130 (R): C 175.443 175.443 176.428 -0.985 RESID 130 (R): CA 55.979 55.979 55.613 0.366 RESID 130 (R): CB 30.903 30.903 30.440 0.463 RESID 130 (R): H 8.457 8.457 8.527 -0.070 N HA C CA CB H RESID -1 (G): 4.876 ----- -0.326 0.059 ----- 0.381 RESID 75 (K): 0.398 0.015 0.436 0.191 -0.247 0.166 RESID 76 (I): 1.110 0.019 -0.320 1.293 2.278 0.180 RESID 77 (A): -3.902 -0.015 0.254 1.307 -0.526 0.450 RESID 78 (Q): -1.063 0.055 0.012 -0.055 0.464 -0.043 RESID 79 (M): 2.306 -0.320 0.201 1.813 1.476 0.283 RESID 80 (T): 1.281 -0.133 -0.039 0.512 0.017 0.533 RESID 81 (E): 0.702 0.001 -0.058 -0.227 0.315 0.087 RESID 82 (E): 1.663 -0.010 0.425 0.429 0.280 0.092 RESID 83 (E): 1.305 0.092 0.617 -0.452 0.442 0.361 RESID 84 (Q): 1.414 -0.040 0.319 0.239 0.113 0.693 RESID 85 (F): 0.987 0.126 1.003 -0.507 -0.177 0.538 RESID 86 (A): -0.776 0.241 0.883 -0.405 0.130 -0.016 RESID 87 (L): 0.816 0.291 -0.403 -0.578 0.495 -0.041 RESID 88 (A): 0.157 0.169 0.537 -0.336 -0.231 0.450 RESID 89 (L): 1.611 0.363 0.129 -0.321 0.542 0.508 RESID 90 (K): 0.394 0.246 -0.222 -1.274 0.084 0.060 RESID 91 (M): 0.716 0.296 -0.433 -1.956 -0.263 0.037 RESID 92 (S): 1.082 0.028 -0.815 -1.290 0.288 0.469 RESID 93 (E): 1.373 0.168 ----- -1.077 0.514 0.487 RESID 94 (Q): ----- ----- -1.754 -1.440 0.623 ----- RESID 95 (E): 1.638 0.098 -1.531 -1.297 0.621 0.314 RESID 96 (A): 2.290 0.131 -1.269 -1.369 -0.156 0.543 RESID 97 (R): 3.481 0.166 -0.555 -1.527 0.746 0.364 RESID 98 (E): 5.023 0.022 0.085 0.454 0.481 0.765 RESID 99 (V): 0.999 0.191 1.074 -0.171 0.708 1.111 RESID 100 (N): -2.507 0.080 -0.475 0.965 0.336 0.035 RESID 101 (S): -1.349 0.208 -0.753 -1.572 0.700 -0.482 RESID 102 (Q): 2.689 0.192 -1.368 -1.232 0.919 -0.097 RESID 103 (E): 0.690 0.175 -0.633 -1.394 0.216 0.769 RESID 104 (E): 2.057 ----- -0.824 ----- ----- 0.656 RESID 105 (E): 0.399 ----- -0.240 ----- ----- 0.614 RESID 106 (E): 0.691 ----- 0.260 ----- ----- -0.147 RESID 107 (E): 0.869 ----- 0.132 ----- ----- 0.631 RESID 108 (E): 1.013 ----- -0.659 ----- ----- 0.557 RESID 109 (L): 0.407 0.106 0.828 0.286 -0.138 -0.092 RESID 110 (L): 1.029 0.285 ----- -0.604 0.114 -0.247 RESID 112 (K): 1.164 ----- -0.683 ----- ----- 0.594 RESID 113 (A): 0.524 0.214 0.729 -0.607 0.225 -0.272 RESID 114 (I): 1.468 0.264 0.560 -1.509 0.611 0.504 RESID 115 (A): 2.593 0.226 -0.074 -0.800 0.229 0.534 RESID 116 (E): 0.638 0.159 -0.208 -0.755 0.422 0.189 RESID 117 (S): 1.810 0.149 -1.499 -1.451 -0.049 0.018 RESID 118 (L): 1.195 0.116 0.107 -1.201 1.014 0.061 RESID 119 (N): 2.632 -0.084 -0.138 0.146 0.211 0.427 RESID 120 (S): 1.160 -0.008 ----- 0.563 0.494 0.569 RESID 123 (P): ----- ----- 1.062 0.644 -0.166 ----- RESID 124 (S): -1.326 0.687 0.166 0.486 -0.324 0.300 RESID 125 (D): -2.008 -0.044 -0.531 -0.261 -0.391 -0.004 RESID 126 (A): -2.995 0.191 -0.011 -1.325 -0.094 -0.043 RESID 127 (S): 0.117 0.058 -0.428 0.052 0.592 0.543 RESID 128 (A): 3.531 0.396 1.265 -0.559 1.944 0.822 RESID 129 (T): -1.845 0.016 0.419 -0.126 0.122 0.474 RESID 130 (R): -0.478 0.071 -0.985 0.366 0.463 -0.070 DATA CS_STAT_INFO N RMS: 2.000 ppm Count: 53 Average Difference: -0.922 +/- 1.792 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 48 Average Difference: -0.144 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.712 ppm Count: 52 Average Difference: 0.097 +/- 0.712 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 49 Average Difference: 0.368 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.721 ppm Count: 48 Average Difference: -0.391 +/- 0.612 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 53 Average Difference: -0.294 +/- 0.329 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 125.578 -2.782 RESID -2 (L): HA 4.345 4.345 4.449 -0.104 RESID -2 (L): C 178.154 178.154 177.144 1.010 RESID -2 (L): CA 55.592 55.592 54.434 1.158 RESID -2 (L): CB 42.228 42.228 40.469 1.759 RESID -2 (L): H 8.704 8.704 8.642 0.062 RESID -1 (G): N 110.002 110.002 108.330 1.672 RESID -1 (G): C 174.468 174.468 174.869 -0.401 RESID -1 (G): CA 45.323 45.323 45.072 0.251 RESID -1 (G): H 8.548 8.548 8.142 0.406 RESID 75 (K): N 123.250 123.250 123.398 -0.148 RESID 75 (K): HA 4.303 4.303 4.260 0.043 RESID 75 (K): C 176.826 176.826 176.377 0.449 RESID 75 (K): CA 56.381 56.381 56.560 -0.179 RESID 75 (K): CB 32.874 32.874 32.941 -0.068 RESID 75 (K): H 8.447 8.447 8.255 0.192 RESID 76 (I): N 123.138 123.138 122.022 1.116 RESID 76 (I): HA 4.092 4.092 3.952 0.140 RESID 76 (I): C 176.311 176.311 176.607 -0.296 RESID 76 (I): CA 61.588 61.588 61.345 0.243 RESID 76 (I): CB 38.569 38.569 37.826 0.743 RESID 76 (I): H 8.315 8.315 8.165 0.150 RESID 77 (A): N 127.035 127.035 130.633 -3.598 RESID 77 (A): HA 4.258 4.258 4.329 -0.071 RESID 77 (A): C 177.642 177.642 176.978 0.664 RESID 77 (A): CA 52.835 52.835 51.379 1.456 RESID 77 (A): CB 19.100 19.100 19.540 -0.440 RESID 77 (A): H 8.446 8.446 8.072 0.374 RESID 78 (Q): N 119.150 119.150 119.290 -0.140 RESID 78 (Q): HA 4.313 4.313 4.184 0.129 RESID 78 (Q): C 176.025 176.025 176.248 -0.223 RESID 78 (Q): CA 55.721 55.721 56.429 -0.708 RESID 78 (Q): CB 29.531 29.531 29.120 0.411 RESID 78 (Q): H 8.323 8.323 8.352 -0.029 RESID 79 (M): N 122.456 122.456 120.490 1.966 RESID 79 (M): HA 4.619 4.619 4.593 0.026 RESID 79 (M): C 177.080 177.080 176.236 0.844 RESID 79 (M): CA 56.021 56.021 55.710 0.311 RESID 79 (M): CB 34.723 34.723 32.804 1.919 RESID 79 (M): H 8.410 8.410 8.112 0.298 RESID 80 (T): N 115.145 115.145 113.648 1.497 RESID 80 (T): HA 4.390 4.390 4.513 -0.123 RESID 80 (T): C 175.463 175.463 175.723 -0.260 RESID 80 (T): CA 61.546 61.546 60.508 1.038 RESID 80 (T): CB 70.845 70.845 70.564 0.281 RESID 80 (T): H 8.915 8.915 8.017 0.898 RESID 81 (E): N 122.254 122.254 121.708 0.546 RESID 81 (E): HA 4.007 4.007 4.021 -0.014 RESID 81 (E): C 178.734 178.734 179.040 -0.306 RESID 81 (E): CA 59.798 59.798 60.032 -0.234 RESID 81 (E): CB 29.394 29.394 29.152 0.242 RESID 81 (E): H 9.076 9.076 8.954 0.122 RESID 82 (E): N 119.436 119.436 118.774 0.662 RESID 82 (E): HA 4.123 4.123 4.158 -0.035 RESID 82 (E): C 179.545 179.545 179.328 0.217 RESID 82 (E): CA 59.825 59.825 59.394 0.431 RESID 82 (E): CB 29.268 29.268 29.072 0.196 RESID 82 (E): H 8.839 8.839 8.760 0.079 RESID 83 (E): N 121.597 121.597 119.295 2.302 RESID 83 (E): HA 4.102 4.102 4.115 -0.013 RESID 83 (E): C 179.440 179.440 178.961 0.479 RESID 83 (E): CA 58.903 58.903 59.072 -0.169 RESID 83 (E): CB 30.027 30.027 29.333 0.694 RESID 83 (E): H 8.029 8.029 7.642 0.387 RESID 84 (Q): N 120.565 120.565 120.151 0.414 RESID 84 (Q): HA 4.029 4.029 4.072 -0.043 RESID 84 (Q): C 178.689 178.689 178.136 0.553 RESID 84 (Q): CA 59.019 59.019 58.925 0.094 RESID 84 (Q): CB 28.613 28.613 28.650 -0.037 RESID 84 (Q): H 8.575 8.575 8.300 0.275 RESID 85 (F): N 121.525 121.525 120.445 1.080 RESID 85 (F): HA 4.229 4.229 4.093 0.136 RESID 85 (F): C 177.713 177.713 176.720 0.993 RESID 85 (F): CA 60.323 60.323 61.104 -0.781 RESID 85 (F): CB 38.720 38.720 38.909 -0.189 RESID 85 (F): H 8.483 8.483 8.293 0.190 RESID 86 (A): N 121.849 121.849 122.254 -0.405 RESID 86 (A): HA 4.144 4.144 3.869 0.275 RESID 86 (A): C 180.283 180.283 179.379 0.904 RESID 86 (A): CA 54.695 54.695 54.954 -0.259 RESID 86 (A): CB 18.212 18.212 18.101 0.111 RESID 86 (A): H 8.072 8.072 7.931 0.141 RESID 87 (L): N 120.459 120.459 119.564 0.895 RESID 87 (L): HA 4.218 4.218 3.903 0.315 RESID 87 (L): C 178.387 178.387 178.512 -0.125 RESID 87 (L): CA 57.257 57.257 57.395 -0.138 RESID 87 (L): CB 41.875 41.875 41.836 0.039 RESID 87 (L): H 8.010 8.010 8.174 -0.164 RESID 88 (A): N 122.123 122.123 122.206 -0.083 RESID 88 (A): HA 4.134 4.134 3.942 0.192 RESID 88 (A): C 180.241 180.241 179.740 0.501 RESID 88 (A): CA 54.492 54.492 55.164 -0.672 RESID 88 (A): CB 17.859 17.859 18.069 -0.210 RESID 88 (A): H 7.981 7.981 7.910 0.071 RESID 89 (L): N 119.923 119.923 118.914 1.009 RESID 89 (L): HA 4.134 4.134 3.998 0.136 RESID 89 (L): C 178.981 178.981 179.050 -0.069 RESID 89 (L): CA 57.004 57.004 57.213 -0.209 RESID 89 (L): CB 41.945 41.945 40.551 1.394 RESID 89 (L): H 7.897 7.897 7.552 0.345 RESID 90 (K): N 120.679 120.679 120.520 0.159 RESID 90 (K): HA 4.176 4.176 4.165 0.011 RESID 90 (K): C 178.799 178.799 179.198 -0.399 RESID 90 (K): CA 58.199 58.199 59.342 -1.143 RESID 90 (K): CB 32.443 32.443 32.451 -0.008 RESID 90 (K): H 7.913 7.913 7.877 0.036 RESID 91 (M): N 118.958 118.958 117.246 1.712 RESID 91 (M): HA 4.366 4.366 4.214 0.152 RESID 91 (M): C 177.925 177.925 178.617 -0.692 RESID 91 (M): CA 57.121 57.121 57.314 -0.193 RESID 91 (M): CB 32.242 32.242 31.719 0.523 RESID 91 (M): H 8.392 8.392 8.045 0.347 RESID 92 (S): N 116.458 116.458 115.694 0.764 RESID 92 (S): HA 4.376 4.376 4.171 0.205 RESID 92 (S): C 175.910 175.910 176.919 -1.009 RESID 92 (S): CA 60.139 60.139 61.314 -1.175 RESID 92 (S): CB 63.292 63.292 62.580 0.712 RESID 92 (S): H 8.268 8.268 7.868 0.400 RESID 93 (E): N 122.379 122.379 122.036 0.343 RESID 93 (E): HA 4.208 4.208 3.911 0.297 RESID 93 (E): CA 57.993 57.993 59.264 -1.270 RESID 93 (E): CB 29.786 29.786 29.448 0.338 RESID 93 (E): H 8.255 8.255 7.877 0.378 RESID 94 (Q): C 177.043 177.043 179.107 -2.064 RESID 94 (Q): CA 57.109 57.109 58.731 -1.622 RESID 94 (Q): CB 28.971 28.971 28.721 0.250 RESID 95 (E): N 121.162 121.162 119.993 1.169 RESID 95 (E): HA 4.166 4.166 4.074 0.092 RESID 95 (E): C 177.150 177.150 178.455 -1.305 RESID 95 (E): CA 57.579 57.579 58.843 -1.264 RESID 95 (E): CB 29.982 29.982 29.422 0.560 RESID 95 (E): H 8.294 8.294 8.027 0.267 RESID 96 (A): N 123.599 123.599 121.139 2.460 RESID 96 (A): HA 4.313 4.313 4.267 0.046 RESID 96 (A): C 178.276 178.276 178.070 0.206 RESID 96 (A): CA 53.182 53.182 54.433 -1.251 RESID 96 (A): CB 18.685 18.685 18.657 0.028 RESID 96 (A): H 8.209 8.209 7.643 0.566 RESID 97 (R): N 119.759 119.759 115.653 4.106 RESID 97 (R): HA 4.292 4.292 4.161 0.131 RESID 97 (R): C 176.904 176.904 177.631 -0.727 RESID 97 (R): CA 56.702 56.702 58.013 -1.311 RESID 97 (R): CB 30.870 30.870 30.469 0.401 RESID 97 (R): H 8.123 8.123 7.392 0.731 RESID 98 (E): N 121.995 121.995 116.512 5.483 RESID 98 (E): HA 4.260 4.260 4.316 -0.056 RESID 98 (E): C 176.939 176.939 176.832 0.107 RESID 98 (E): CA 56.950 56.950 56.425 0.525 RESID 98 (E): CB 30.051 30.051 30.978 -0.927 RESID 98 (E): H 8.382 8.382 7.732 0.650 RESID 99 (V): N 121.412 121.412 120.964 0.448 RESID 99 (V): HA 4.071 4.071 4.046 0.025 RESID 99 (V): C 176.276 176.276 175.833 0.443 RESID 99 (V): CA 62.936 62.936 61.724 1.212 RESID 99 (V): CB 32.750 32.750 32.454 0.296 RESID 99 (V): H 8.269 8.269 7.908 0.361 RESID 100 (N): N 122.455 122.455 121.257 1.198 RESID 100 (N): HA 4.819 4.819 4.601 0.218 RESID 100 (N): C 175.671 175.671 176.709 -1.038 RESID 100 (N): CA 53.425 53.425 53.663 -0.238 RESID 100 (N): CB 39.040 39.040 39.423 -0.383 RESID 100 (N): H 8.642 8.642 8.416 0.226 RESID 101 (S): N 117.265 117.265 117.020 0.245 RESID 101 (S): HA 4.408 4.408 4.145 0.263 RESID 101 (S): C 175.147 175.147 176.069 -0.922 RESID 101 (S): CA 59.187 59.187 61.464 -2.277 RESID 101 (S): CB 63.672 63.672 63.058 0.614 RESID 101 (S): H 8.548 8.548 8.743 -0.195 RESID 102 (Q): N 122.686 122.686 120.472 2.214 RESID 102 (Q): HA 4.292 4.292 4.025 0.267 RESID 102 (Q): C 177.127 177.127 178.307 -1.180 RESID 102 (Q): CA 57.385 57.385 58.993 -1.608 RESID 102 (Q): CB 28.800 28.800 27.756 1.044 RESID 102 (Q): H 8.596 8.596 8.657 -0.061 RESID 103 (E): N 121.071 121.071 119.700 1.371 RESID 103 (E): HA 4.176 4.176 4.046 0.130 RESID 103 (E): C 178.080 178.080 178.633 -0.553 RESID 103 (E): CA 58.301 58.301 59.290 -0.989 RESID 103 (E): CB 29.701 29.701 29.384 0.317 RESID 103 (E): H 8.502 8.502 7.676 0.826 RESID 104 (E): N 121.073 121.073 119.851 1.222 RESID 104 (E): C 178.186 178.186 178.793 -0.607 RESID 104 (E): H 8.389 8.389 7.549 0.840 RESID 105 (E): N 121.561 121.561 119.518 2.043 RESID 105 (E): C 178.380 178.380 178.860 -0.480 RESID 105 (E): H 8.454 8.454 7.939 0.515 RESID 106 (E): N 120.852 120.852 119.367 1.485 RESID 106 (E): C 178.758 178.758 178.922 -0.164 RESID 106 (E): H 8.473 8.473 7.619 0.854 RESID 107 (E): N 120.445 120.445 119.642 0.803 RESID 107 (E): C 178.661 178.661 178.837 -0.176 RESID 107 (E): H 8.396 8.396 7.945 0.451 RESID 108 (E): N 121.089 121.089 120.454 0.635 RESID 108 (E): C 178.454 178.454 179.026 -0.572 RESID 108 (E): H 8.139 8.139 7.899 0.240 RESID 109 (L): N 120.552 120.552 119.820 0.732 RESID 109 (L): HA 4.113 4.113 3.983 0.130 RESID 109 (L): C 180.104 180.104 178.979 1.125 RESID 109 (L): CA 57.910 57.910 57.886 0.024 RESID 109 (L): CB 41.691 41.691 41.770 -0.078 RESID 109 (L): H 8.097 8.097 7.775 0.322 RESID 110 (L): N 121.275 121.275 120.378 0.897 RESID 110 (L): HA 4.239 4.239 3.921 0.318 RESID 110 (L): CA 57.495 57.495 58.359 -0.864 RESID 110 (L): CB 41.656 41.656 41.953 -0.297 RESID 110 (L): H 7.964 7.964 7.991 -0.027 RESID 112 (K): N 120.602 120.602 119.640 0.962 RESID 112 (K): C 177.904 177.904 178.526 -0.622 RESID 112 (K): H 8.279 8.279 7.846 0.433 RESID 113 (A): N 122.972 122.972 122.075 0.897 RESID 113 (A): HA 4.282 4.282 4.259 0.023 RESID 113 (A): C 180.557 180.557 180.010 0.547 RESID 113 (A): CA 54.476 54.476 54.918 -0.442 RESID 113 (A): CB 18.266 18.266 18.332 -0.066 RESID 113 (A): H 7.992 7.992 7.830 0.162 RESID 114 (I): N 120.299 120.299 118.897 1.402 RESID 114 (I): HA 3.849 3.849 3.627 0.222 RESID 114 (I): C 178.314 178.314 177.756 0.558 RESID 114 (I): CA 63.783 63.783 65.198 -1.415 RESID 114 (I): CB 38.331 38.331 37.881 0.450 RESID 114 (I): H 8.231 8.231 7.644 0.587 RESID 115 (A): N 124.227 124.227 122.007 2.220 RESID 115 (A): HA 4.208 4.208 3.955 0.253 RESID 115 (A): C 179.824 179.824 179.619 0.205 RESID 115 (A): CA 54.557 54.557 55.412 -0.855 RESID 115 (A): CB 18.281 18.281 17.960 0.321 RESID 115 (A): H 8.087 8.087 7.962 0.125 RESID 116 (E): N 118.344 118.344 118.912 -0.568 RESID 116 (E): HA 4.208 4.208 3.917 0.291 RESID 116 (E): C 178.142 178.142 179.294 -1.152 RESID 116 (E): CA 57.988 57.988 59.277 -1.289 RESID 116 (E): CB 29.653 29.653 29.490 0.163 RESID 116 (E): H 8.322 8.322 8.414 -0.092 RESID 117 (S): N 115.778 115.778 114.861 0.917 RESID 117 (S): HA 4.380 4.380 4.207 0.173 RESID 117 (S): C 175.595 175.595 175.793 -0.198 RESID 117 (S): CA 59.926 59.926 61.888 -1.962 RESID 117 (S): CB 63.351 63.351 63.292 0.059 RESID 117 (S): H 8.050 8.050 7.733 0.317 RESID 118 (L): N 122.792 122.792 119.470 3.322 RESID 118 (L): HA 4.282 4.282 4.233 0.049 RESID 118 (L): C 177.998 177.998 178.388 -0.390 RESID 118 (L): CA 56.141 56.141 57.032 -0.891 RESID 118 (L): CB 42.074 42.074 42.332 -0.258 RESID 118 (L): H 7.984 7.984 7.555 0.429 RESID 119 (N): N 118.030 118.030 118.254 -0.224 RESID 119 (N): HA 4.703 4.703 4.587 0.116 RESID 119 (N): C 175.640 175.640 176.577 -0.937 RESID 119 (N): CA 53.761 53.761 55.323 -1.562 RESID 119 (N): CB 38.823 38.823 38.555 0.268 RESID 119 (N): H 8.199 8.199 8.760 -0.561 RESID 120 (S): N 115.677 115.677 114.607 1.070 RESID 120 (S): HA 4.473 4.473 4.354 0.119 RESID 120 (S): CA 58.803 58.803 59.657 -0.854 RESID 120 (S): CB 63.708 63.708 63.700 0.008 RESID 120 (S): H 8.200 8.200 7.820 0.380 RESID 123 (P): C 177.186 177.186 176.467 0.719 RESID 123 (P): CA 63.358 63.358 62.764 0.594 RESID 123 (P): CB 32.163 32.163 32.353 -0.190 RESID 124 (S): N 116.200 116.200 118.325 -2.125 RESID 124 (S): HA 4.990 4.990 4.290 0.700 RESID 124 (S): C 174.548 174.548 174.568 -0.020 RESID 124 (S): CA 58.600 58.600 58.863 -0.263 RESID 124 (S): CB 63.727 63.727 63.689 0.038 RESID 124 (S): H 8.596 8.596 8.322 0.274 RESID 125 (D): N 122.649 122.649 123.987 -1.338 RESID 125 (D): HA 4.608 4.608 4.675 -0.067 RESID 125 (D): C 176.378 176.378 177.420 -1.042 RESID 125 (D): CA 54.247 54.247 54.427 -0.180 RESID 125 (D): CB 41.080 41.080 41.580 -0.500 RESID 125 (D): H 8.427 8.427 8.550 -0.123 RESID 126 (A): N 124.975 124.975 126.731 -1.756 RESID 126 (A): HA 4.303 4.303 4.111 0.192 RESID 126 (A): C 178.138 178.138 178.054 0.084 RESID 126 (A): CA 53.067 53.067 54.530 -1.463 RESID 126 (A): CB 18.919 18.919 18.927 -0.008 RESID 126 (A): H 8.401 8.401 8.546 -0.145 RESID 127 (S): N 114.892 114.892 113.333 1.559 RESID 127 (S): HA 4.380 4.380 4.373 0.007 RESID 127 (S): C 174.582 174.582 174.254 0.328 RESID 127 (S): CA 58.826 58.826 58.723 0.103 RESID 127 (S): CB 63.662 63.662 63.243 0.419 RESID 127 (S): H 8.403 8.403 7.998 0.405 RESID 128 (A): N 125.815 125.815 120.028 5.787 RESID 128 (A): HA 4.389 4.389 4.071 0.318 RESID 128 (A): C 177.957 177.957 176.206 1.751 RESID 128 (A): CA 52.712 52.712 52.945 -0.233 RESID 128 (A): CB 19.244 19.244 17.290 1.954 RESID 128 (A): H 8.266 8.266 7.901 0.365 RESID 129 (T): N 113.766 113.766 116.129 -2.363 RESID 129 (T): HA 4.310 4.310 4.405 -0.095 RESID 129 (T): C 174.414 174.414 173.590 0.824 RESID 129 (T): CA 62.010 62.010 61.852 0.158 RESID 129 (T): CB 69.748 69.748 69.198 0.550 RESID 129 (T): H 8.200 8.200 7.805 0.395 RESID 130 (R): N 124.611 124.611 125.371 -0.760 RESID 130 (R): HA 4.450 4.450 4.504 -0.054 RESID 130 (R): C 175.443 175.443 174.904 0.539 RESID 130 (R): CA 55.979 55.979 55.815 0.164 RESID 130 (R): CB 30.903 30.903 31.158 -0.255 RESID 130 (R): H 8.457 8.457 8.634 -0.177 N HA C CA CB H RESID -1 (G): 1.672 ----- -0.401 0.251 ----- 0.406 RESID 75 (K): -0.148 0.043 0.449 -0.179 -0.068 0.192 RESID 76 (I): 1.116 0.140 -0.296 0.243 0.743 0.150 RESID 77 (A): -3.598 -0.071 0.664 1.456 -0.440 0.374 RESID 78 (Q): -0.140 0.129 -0.223 -0.708 0.411 -0.029 RESID 79 (M): 1.966 0.026 0.844 0.311 1.919 0.298 RESID 80 (T): 1.497 -0.123 -0.260 1.038 0.281 0.898 RESID 81 (E): 0.546 -0.014 -0.306 -0.234 0.242 0.122 RESID 82 (E): 0.662 -0.035 0.217 0.431 0.196 0.079 RESID 83 (E): 2.302 -0.013 0.479 -0.169 0.694 0.387 RESID 84 (Q): 0.414 -0.043 0.553 0.094 -0.037 0.275 RESID 85 (F): 1.080 0.136 0.993 -0.781 -0.189 0.190 RESID 86 (A): -0.405 0.275 0.904 -0.259 0.111 0.141 RESID 87 (L): 0.895 0.315 -0.125 -0.138 0.039 -0.164 RESID 88 (A): -0.083 0.192 0.501 -0.672 -0.210 0.071 RESID 89 (L): 1.009 0.136 -0.069 -0.209 1.394 0.345 RESID 90 (K): 0.159 0.011 -0.399 -1.143 -0.008 0.036 RESID 91 (M): 1.712 0.152 -0.692 -0.193 0.523 0.347 RESID 92 (S): 0.764 0.205 -1.009 -1.175 0.712 0.400 RESID 93 (E): 0.343 0.297 ----- -1.270 0.338 0.378 RESID 94 (Q): ----- ----- -2.064 -1.622 0.250 ----- RESID 95 (E): 1.169 0.092 -1.305 -1.264 0.560 0.267 RESID 96 (A): 2.460 0.046 0.206 -1.251 0.028 0.566 RESID 97 (R): 4.106 0.131 -0.727 -1.311 0.401 0.731 RESID 98 (E): 5.483 -0.056 0.107 0.525 -0.927 0.650 RESID 99 (V): 0.448 0.025 0.443 1.212 0.296 0.361 RESID 100 (N): 1.198 0.218 -1.038 -0.238 -0.383 0.226 RESID 101 (S): 0.245 0.263 -0.922 -2.277 0.614 -0.195 RESID 102 (Q): 2.214 0.267 -1.180 -1.608 1.044 -0.061 RESID 103 (E): 1.371 0.130 -0.553 -0.989 0.317 0.826 RESID 104 (E): 1.222 ----- -0.607 ----- ----- 0.840 RESID 105 (E): 2.043 ----- -0.480 ----- ----- 0.515 RESID 106 (E): 1.485 ----- -0.164 ----- ----- 0.854 RESID 107 (E): 0.803 ----- -0.176 ----- ----- 0.451 RESID 108 (E): 0.635 ----- -0.572 ----- ----- 0.240 RESID 109 (L): 0.732 0.130 1.125 0.024 -0.078 0.322 RESID 110 (L): 0.897 0.318 ----- -0.864 -0.297 -0.027 RESID 112 (K): 0.962 ----- -0.622 ----- ----- 0.433 RESID 113 (A): 0.897 0.023 0.547 -0.442 -0.066 0.162 RESID 114 (I): 1.402 0.222 0.558 -1.415 0.450 0.587 RESID 115 (A): 2.220 0.253 0.205 -0.855 0.321 0.125 RESID 116 (E): -0.568 0.291 -1.152 -1.289 0.163 -0.092 RESID 117 (S): 0.917 0.173 -0.198 -1.962 0.059 0.317 RESID 118 (L): 3.322 0.049 -0.390 -0.891 -0.258 0.429 RESID 119 (N): -0.224 0.116 -0.937 -1.562 0.268 -0.561 RESID 120 (S): 1.070 0.119 ----- -0.854 0.008 0.380 RESID 123 (P): ----- ----- 0.719 0.594 -0.190 ----- RESID 124 (S): -2.125 0.700 -0.020 -0.263 0.038 0.274 RESID 125 (D): -1.338 -0.067 -1.042 -0.180 -0.500 -0.123 RESID 126 (A): -1.756 0.192 0.084 -1.463 -0.008 -0.145 RESID 127 (S): 1.559 0.007 0.328 0.103 0.419 0.405 RESID 128 (A): 5.787 0.318 1.751 -0.233 1.954 0.365 RESID 129 (T): -2.363 -0.095 0.824 0.158 0.550 0.395 RESID 130 (R): -0.760 -0.054 0.539 0.164 -0.255 -0.177 DATA CS_STAT_INFO N RMS: 1.896 ppm Count: 53 Average Difference: -0.840 +/- 1.716 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 48 Average Difference: -0.128 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 52 Average Difference: 0.075 +/- 0.750 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 49 Average Difference: 0.453 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 0.641 ppm Count: 48 Average Difference: -0.275 +/- 0.585 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 53 Average Difference: -0.270 +/- 0.295 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 119.672 3.124 RESID -2 (L): HA 4.345 4.345 4.436 -0.091 RESID -2 (L): C 178.154 178.154 177.832 0.322 RESID -2 (L): CA 55.592 55.592 54.808 0.784 RESID -2 (L): CB 42.228 42.228 41.264 0.964 RESID -2 (L): H 8.704 8.704 8.381 0.323 RESID -1 (G): N 110.002 110.002 104.938 5.064 RESID -1 (G): C 174.468 174.468 174.857 -0.389 RESID -1 (G): CA 45.323 45.323 45.142 0.181 RESID -1 (G): H 8.548 8.548 8.135 0.413 RESID 75 (K): N 123.250 123.250 121.659 1.591 RESID 75 (K): HA 4.303 4.303 4.278 0.025 RESID 75 (K): C 176.826 176.826 175.982 0.844 RESID 75 (K): CA 56.381 56.381 56.176 0.205 RESID 75 (K): CB 32.874 32.874 32.933 -0.059 RESID 75 (K): H 8.447 8.447 8.253 0.194 RESID 76 (I): N 123.138 123.138 121.745 1.393 RESID 76 (I): HA 4.092 4.092 4.091 0.001 RESID 76 (I): C 176.311 176.311 176.594 -0.283 RESID 76 (I): CA 61.588 61.588 60.227 1.361 RESID 76 (I): CB 38.569 38.569 36.857 1.712 RESID 76 (I): H 8.315 8.315 8.198 0.117 RESID 77 (A): N 127.035 127.035 130.167 -3.132 RESID 77 (A): HA 4.258 4.258 4.247 0.011 RESID 77 (A): C 177.642 177.642 177.278 0.364 RESID 77 (A): CA 52.835 52.835 51.982 0.853 RESID 77 (A): CB 19.100 19.100 19.309 -0.209 RESID 77 (A): H 8.446 8.446 8.052 0.394 RESID 78 (Q): N 119.150 119.150 121.418 -2.268 RESID 78 (Q): HA 4.313 4.313 4.156 0.157 RESID 78 (Q): C 176.025 176.025 175.433 0.592 RESID 78 (Q): CA 55.721 55.721 56.279 -0.558 RESID 78 (Q): CB 29.531 29.531 29.246 0.285 RESID 78 (Q): H 8.323 8.323 8.364 -0.041 RESID 79 (M): N 122.456 122.456 123.541 -1.085 RESID 79 (M): HA 4.619 4.619 4.491 0.128 RESID 79 (M): C 177.080 177.080 177.004 0.076 RESID 79 (M): CA 56.021 56.021 55.276 0.744 RESID 79 (M): CB 34.723 34.723 33.634 1.089 RESID 79 (M): H 8.410 8.410 8.181 0.229 RESID 80 (T): N 115.145 115.145 116.691 -1.546 RESID 80 (T): HA 4.390 4.390 4.423 -0.033 RESID 80 (T): C 175.463 175.463 175.753 -0.290 RESID 80 (T): CA 61.546 61.546 61.034 0.512 RESID 80 (T): CB 70.845 70.845 70.390 0.455 RESID 80 (T): H 8.915 8.915 8.674 0.241 RESID 81 (E): N 122.254 122.254 121.934 0.320 RESID 81 (E): HA 4.007 4.007 3.986 0.021 RESID 81 (E): C 178.734 178.734 178.777 -0.043 RESID 81 (E): CA 59.798 59.798 60.279 -0.481 RESID 81 (E): CB 29.394 29.394 29.103 0.291 RESID 81 (E): H 9.076 9.076 8.944 0.132 RESID 82 (E): N 119.436 119.436 119.515 -0.079 RESID 82 (E): HA 4.123 4.123 4.092 0.031 RESID 82 (E): C 179.545 179.545 178.836 0.709 RESID 82 (E): CA 59.825 59.825 59.521 0.304 RESID 82 (E): CB 29.268 29.268 29.253 0.015 RESID 82 (E): H 8.839 8.839 8.799 0.040 RESID 83 (E): N 121.597 121.597 120.067 1.530 RESID 83 (E): HA 4.102 4.102 4.023 0.079 RESID 83 (E): C 179.440 179.440 178.826 0.614 RESID 83 (E): CA 58.903 58.903 59.366 -0.463 RESID 83 (E): CB 30.027 30.027 29.596 0.431 RESID 83 (E): H 8.029 8.029 7.779 0.250 RESID 84 (Q): N 120.565 120.565 119.370 1.195 RESID 84 (Q): HA 4.029 4.029 4.103 -0.074 RESID 84 (Q): C 178.689 178.689 178.145 0.544 RESID 84 (Q): CA 59.019 59.019 58.734 0.285 RESID 84 (Q): CB 28.613 28.613 28.438 0.175 RESID 84 (Q): H 8.575 8.575 8.218 0.357 RESID 85 (F): N 121.525 121.525 120.709 0.816 RESID 85 (F): HA 4.229 4.229 4.120 0.109 RESID 85 (F): C 177.713 177.713 176.754 0.959 RESID 85 (F): CA 60.323 60.323 61.011 -0.688 RESID 85 (F): CB 38.720 38.720 38.751 -0.031 RESID 85 (F): H 8.483 8.483 8.192 0.291 RESID 86 (A): N 121.849 121.849 122.366 -0.517 RESID 86 (A): HA 4.144 4.144 3.919 0.225 RESID 86 (A): C 180.283 180.283 179.630 0.653 RESID 86 (A): CA 54.695 54.695 55.117 -0.422 RESID 86 (A): CB 18.212 18.212 18.187 0.025 RESID 86 (A): H 8.072 8.072 8.031 0.041 RESID 87 (L): N 120.459 120.459 119.072 1.387 RESID 87 (L): HA 4.218 4.218 4.000 0.218 RESID 87 (L): C 178.387 178.387 179.111 -0.724 RESID 87 (L): CA 57.257 57.257 57.413 -0.156 RESID 87 (L): CB 41.875 41.875 40.750 1.125 RESID 87 (L): H 8.010 8.010 8.014 -0.004 RESID 88 (A): N 122.123 122.123 122.261 -0.138 RESID 88 (A): HA 4.134 4.134 3.963 0.171 RESID 88 (A): C 180.241 180.241 179.885 0.356 RESID 88 (A): CA 54.492 54.492 54.938 -0.446 RESID 88 (A): CB 17.859 17.859 18.266 -0.407 RESID 88 (A): H 7.981 7.981 7.841 0.140 RESID 89 (L): N 119.923 119.923 118.881 1.042 RESID 89 (L): HA 4.134 4.134 3.873 0.261 RESID 89 (L): C 178.981 178.981 179.287 -0.306 RESID 89 (L): CA 57.004 57.004 57.005 -0.001 RESID 89 (L): CB 41.945 41.945 41.456 0.488 RESID 89 (L): H 7.897 7.897 7.672 0.225 RESID 90 (K): N 120.679 120.679 119.640 1.039 RESID 90 (K): HA 4.176 4.176 3.948 0.228 RESID 90 (K): C 178.799 178.799 178.668 0.131 RESID 90 (K): CA 58.199 58.199 58.942 -0.743 RESID 90 (K): CB 32.443 32.443 32.110 0.333 RESID 90 (K): H 7.913 7.913 7.845 0.068 RESID 91 (M): N 118.958 118.958 118.203 0.755 RESID 91 (M): HA 4.366 4.366 4.062 0.304 RESID 91 (M): C 177.925 177.925 178.272 -0.347 RESID 91 (M): CA 57.121 57.121 59.373 -2.252 RESID 91 (M): CB 32.242 32.242 32.604 -0.362 RESID 91 (M): H 8.392 8.392 8.188 0.204 RESID 92 (S): N 116.458 116.458 115.200 1.258 RESID 92 (S): HA 4.376 4.376 4.105 0.271 RESID 92 (S): C 175.910 175.910 177.087 -1.177 RESID 92 (S): CA 60.139 60.139 61.452 -1.313 RESID 92 (S): CB 63.292 63.292 62.786 0.506 RESID 92 (S): H 8.268 8.268 7.957 0.311 RESID 93 (E): N 122.379 122.379 121.821 0.558 RESID 93 (E): HA 4.208 4.208 3.996 0.212 RESID 93 (E): CA 57.993 57.993 58.987 -0.994 RESID 93 (E): CB 29.786 29.786 29.164 0.622 RESID 93 (E): H 8.255 8.255 7.900 0.355 RESID 94 (Q): C 177.043 177.043 179.203 -2.160 RESID 94 (Q): CA 57.109 57.109 58.389 -1.280 RESID 94 (Q): CB 28.971 28.971 28.391 0.580 RESID 95 (E): N 121.162 121.162 119.589 1.573 RESID 95 (E): HA 4.166 4.166 4.174 -0.008 RESID 95 (E): C 177.150 177.150 178.655 -1.505 RESID 95 (E): CA 57.579 57.579 58.446 -0.867 RESID 95 (E): CB 29.982 29.982 29.327 0.655 RESID 95 (E): H 8.294 8.294 7.987 0.307 RESID 96 (A): N 123.599 123.599 122.050 1.549 RESID 96 (A): HA 4.313 4.313 4.034 0.279 RESID 96 (A): C 178.276 178.276 179.346 -1.070 RESID 96 (A): CA 53.182 53.182 54.532 -1.350 RESID 96 (A): CB 18.685 18.685 18.255 0.430 RESID 96 (A): H 8.209 8.209 8.347 -0.138 RESID 97 (R): N 119.759 119.759 116.592 3.167 RESID 97 (R): HA 4.292 4.292 4.080 0.212 RESID 97 (R): C 176.904 176.904 177.595 -0.691 RESID 97 (R): CA 56.702 56.702 58.483 -1.781 RESID 97 (R): CB 30.870 30.870 30.279 0.592 RESID 97 (R): H 8.123 8.123 7.402 0.721 RESID 98 (E): N 121.995 121.995 115.900 6.095 RESID 98 (E): HA 4.260 4.260 4.278 -0.018 RESID 98 (E): C 176.939 176.939 176.512 0.427 RESID 98 (E): CA 56.950 56.950 56.267 0.683 RESID 98 (E): CB 30.051 30.051 30.332 -0.281 RESID 98 (E): H 8.382 8.382 7.682 0.700 RESID 99 (V): N 121.412 121.412 120.699 0.713 RESID 99 (V): HA 4.071 4.071 4.002 0.069 RESID 99 (V): C 176.276 176.276 175.933 0.343 RESID 99 (V): CA 62.936 62.936 61.997 0.939 RESID 99 (V): CB 32.750 32.750 32.444 0.306 RESID 99 (V): H 8.269 8.269 7.409 0.860 RESID 100 (N): N 122.455 122.455 121.877 0.578 RESID 100 (N): HA 4.819 4.819 4.583 0.236 RESID 100 (N): C 175.671 175.671 176.952 -1.281 RESID 100 (N): CA 53.425 53.425 53.772 -0.347 RESID 100 (N): CB 39.040 39.040 39.490 -0.451 RESID 100 (N): H 8.642 8.642 8.436 0.206 RESID 101 (S): N 117.265 117.265 117.065 0.200 RESID 101 (S): HA 4.408 4.408 4.140 0.268 RESID 101 (S): C 175.147 175.147 175.945 -0.798 RESID 101 (S): CA 59.187 59.187 61.532 -2.345 RESID 101 (S): CB 63.672 63.672 62.704 0.968 RESID 101 (S): H 8.548 8.548 8.791 -0.243 RESID 102 (Q): N 122.686 122.686 120.285 2.401 RESID 102 (Q): HA 4.292 4.292 4.059 0.233 RESID 102 (Q): C 177.127 177.127 177.390 -0.263 RESID 102 (Q): CA 57.385 57.385 58.640 -1.255 RESID 102 (Q): CB 28.800 28.800 27.874 0.926 RESID 102 (Q): H 8.596 8.596 8.592 0.004 RESID 103 (E): N 121.071 121.071 119.356 1.715 RESID 103 (E): HA 4.176 4.176 4.041 0.135 RESID 103 (E): C 178.080 178.080 178.606 -0.526 RESID 103 (E): CA 58.301 58.301 58.851 -0.550 RESID 103 (E): CB 29.701 29.701 29.035 0.666 RESID 103 (E): H 8.502 8.502 8.444 0.058 RESID 104 (E): N 121.073 121.073 119.277 1.796 RESID 104 (E): C 178.186 178.186 178.956 -0.770 RESID 104 (E): H 8.389 8.389 8.273 0.116 RESID 105 (E): N 121.561 121.561 119.014 2.547 RESID 105 (E): C 178.380 178.380 179.130 -0.750 RESID 105 (E): H 8.454 8.454 7.692 0.762 RESID 106 (E): N 120.852 120.852 120.118 0.734 RESID 106 (E): C 178.758 178.758 178.560 0.198 RESID 106 (E): H 8.473 8.473 7.734 0.739 RESID 107 (E): N 120.445 120.445 120.040 0.405 RESID 107 (E): C 178.661 178.661 178.951 -0.290 RESID 107 (E): H 8.396 8.396 8.192 0.204 RESID 108 (E): N 121.089 121.089 119.571 1.518 RESID 108 (E): C 178.454 178.454 179.422 -0.968 RESID 108 (E): H 8.139 8.139 7.683 0.456 RESID 109 (L): N 120.552 120.552 120.516 0.036 RESID 109 (L): HA 4.113 4.113 4.071 0.042 RESID 109 (L): C 180.104 180.104 178.993 1.111 RESID 109 (L): CA 57.910 57.910 58.118 -0.208 RESID 109 (L): CB 41.691 41.691 41.776 -0.084 RESID 109 (L): H 8.097 8.097 7.619 0.478 RESID 110 (L): N 121.275 121.275 119.265 2.010 RESID 110 (L): HA 4.239 4.239 3.878 0.361 RESID 110 (L): CA 57.495 57.495 57.987 -0.492 RESID 110 (L): CB 41.656 41.656 41.433 0.223 RESID 110 (L): H 7.964 7.964 8.217 -0.253 RESID 112 (K): N 120.602 120.602 118.947 1.655 RESID 112 (K): C 177.904 177.904 178.600 -0.696 RESID 112 (K): H 8.279 8.279 7.707 0.572 RESID 113 (A): N 122.972 122.972 122.435 0.537 RESID 113 (A): HA 4.282 4.282 4.101 0.181 RESID 113 (A): C 180.557 180.557 180.080 0.477 RESID 113 (A): CA 54.476 54.476 55.035 -0.559 RESID 113 (A): CB 18.266 18.266 18.117 0.149 RESID 113 (A): H 7.992 7.992 7.607 0.385 RESID 114 (I): N 120.299 120.299 119.327 0.972 RESID 114 (I): HA 3.849 3.849 3.721 0.128 RESID 114 (I): C 178.314 178.314 177.732 0.582 RESID 114 (I): CA 63.783 63.783 64.365 -0.582 RESID 114 (I): CB 38.331 38.331 37.773 0.558 RESID 114 (I): H 8.231 8.231 7.632 0.599 RESID 115 (A): N 124.227 124.227 121.332 2.895 RESID 115 (A): HA 4.208 4.208 4.036 0.172 RESID 115 (A): C 179.824 179.824 180.483 -0.659 RESID 115 (A): CA 54.557 54.557 55.186 -0.629 RESID 115 (A): CB 18.281 18.281 18.092 0.189 RESID 115 (A): H 8.087 8.087 7.638 0.449 RESID 116 (E): N 118.344 118.344 118.732 -0.388 RESID 116 (E): HA 4.208 4.208 4.049 0.159 RESID 116 (E): C 178.142 178.142 178.896 -0.754 RESID 116 (E): CA 57.988 57.988 58.608 -0.620 RESID 116 (E): CB 29.653 29.653 29.018 0.635 RESID 116 (E): H 8.322 8.322 8.279 0.043 RESID 117 (S): N 115.778 115.778 114.892 0.886 RESID 117 (S): HA 4.380 4.380 4.230 0.150 RESID 117 (S): C 175.595 175.595 175.980 -0.385 RESID 117 (S): CA 59.926 59.926 61.563 -1.637 RESID 117 (S): CB 63.351 63.351 62.878 0.473 RESID 117 (S): H 8.050 8.050 7.766 0.284 RESID 118 (L): N 122.792 122.792 119.808 2.984 RESID 118 (L): HA 4.282 4.282 3.979 0.303 RESID 118 (L): C 177.998 177.998 177.519 0.479 RESID 118 (L): CA 56.141 56.141 57.243 -1.102 RESID 118 (L): CB 42.074 42.074 41.744 0.330 RESID 118 (L): H 7.984 7.984 7.507 0.477 RESID 119 (N): N 118.030 118.030 114.737 3.293 RESID 119 (N): HA 4.703 4.703 4.685 0.018 RESID 119 (N): C 175.640 175.640 176.677 -1.037 RESID 119 (N): CA 53.761 53.761 54.397 -0.635 RESID 119 (N): CB 38.823 38.823 38.496 0.327 RESID 119 (N): H 8.199 8.199 7.704 0.495 RESID 120 (S): N 115.677 115.677 114.344 1.333 RESID 120 (S): HA 4.473 4.473 4.528 -0.055 RESID 120 (S): CA 58.803 58.803 58.349 0.454 RESID 120 (S): CB 63.708 63.708 63.505 0.203 RESID 120 (S): H 8.200 8.200 8.013 0.187 RESID 123 (P): C 177.186 177.186 176.589 0.597 RESID 123 (P): CA 63.358 63.358 62.762 0.596 RESID 123 (P): CB 32.163 32.163 32.312 -0.149 RESID 124 (S): N 116.200 116.200 118.356 -2.156 RESID 124 (S): HA 4.990 4.990 4.244 0.746 RESID 124 (S): C 174.548 174.548 174.741 -0.193 RESID 124 (S): CA 58.600 58.600 58.545 0.055 RESID 124 (S): CB 63.727 63.727 64.053 -0.326 RESID 124 (S): H 8.596 8.596 8.199 0.397 RESID 125 (D): N 122.649 122.649 125.131 -2.482 RESID 125 (D): HA 4.608 4.608 4.514 0.094 RESID 125 (D): C 176.378 176.378 177.627 -1.249 RESID 125 (D): CA 54.247 54.247 54.861 -0.613 RESID 125 (D): CB 41.080 41.080 42.173 -1.093 RESID 125 (D): H 8.427 8.427 8.587 -0.160 RESID 126 (A): N 124.975 124.975 127.909 -2.934 RESID 126 (A): HA 4.303 4.303 4.064 0.239 RESID 126 (A): C 178.138 178.138 177.604 0.534 RESID 126 (A): CA 53.067 53.067 54.558 -1.491 RESID 126 (A): CB 18.919 18.919 18.900 0.019 RESID 126 (A): H 8.401 8.401 8.716 -0.315 RESID 127 (S): N 114.892 114.892 113.751 1.141 RESID 127 (S): HA 4.380 4.380 4.359 0.021 RESID 127 (S): C 174.582 174.582 175.030 -0.448 RESID 127 (S): CA 58.826 58.826 58.768 0.058 RESID 127 (S): CB 63.662 63.662 62.850 0.812 RESID 127 (S): H 8.403 8.403 8.089 0.314 RESID 128 (A): N 125.815 125.815 120.679 5.136 RESID 128 (A): HA 4.389 4.389 3.932 0.457 RESID 128 (A): C 177.957 177.957 176.815 1.142 RESID 128 (A): CA 52.712 52.712 53.826 -1.114 RESID 128 (A): CB 19.244 19.244 17.268 1.976 RESID 128 (A): H 8.266 8.266 8.012 0.254 RESID 129 (T): N 113.766 113.766 111.020 2.746 RESID 129 (T): HA 4.310 4.310 4.275 0.035 RESID 129 (T): C 174.414 174.414 174.373 0.041 RESID 129 (T): CA 62.010 62.010 61.369 0.641 RESID 129 (T): CB 69.748 69.748 69.772 -0.024 RESID 129 (T): H 8.200 8.200 7.755 0.445 RESID 130 (R): N 124.611 124.611 122.076 2.535 RESID 130 (R): HA 4.450 4.450 4.460 -0.010 RESID 130 (R): C 175.443 175.443 176.342 -0.899 RESID 130 (R): CA 55.979 55.979 55.672 0.307 RESID 130 (R): CB 30.903 30.903 30.533 0.370 RESID 130 (R): H 8.457 8.457 8.223 0.234 N HA C CA CB H RESID -1 (G): 5.064 ----- -0.389 0.181 ----- 0.413 RESID 75 (K): 1.591 0.025 0.844 0.205 -0.059 0.194 RESID 76 (I): 1.393 0.001 -0.283 1.361 1.712 0.117 RESID 77 (A): -3.132 0.011 0.364 0.853 -0.209 0.394 RESID 78 (Q): -2.268 0.157 0.592 -0.558 0.285 -0.041 RESID 79 (M): -1.085 0.128 0.076 0.744 1.089 0.229 RESID 80 (T): -1.546 -0.033 -0.290 0.512 0.455 0.241 RESID 81 (E): 0.320 0.021 -0.043 -0.481 0.291 0.132 RESID 82 (E): -0.079 0.031 0.709 0.304 0.015 0.040 RESID 83 (E): 1.530 0.079 0.614 -0.463 0.431 0.250 RESID 84 (Q): 1.195 -0.074 0.544 0.285 0.175 0.357 RESID 85 (F): 0.816 0.109 0.959 -0.688 -0.031 0.291 RESID 86 (A): -0.517 0.225 0.653 -0.422 0.025 0.041 RESID 87 (L): 1.387 0.218 -0.724 -0.156 1.125 -0.004 RESID 88 (A): -0.138 0.171 0.356 -0.446 -0.407 0.140 RESID 89 (L): 1.042 0.261 -0.306 -0.001 0.488 0.225 RESID 90 (K): 1.039 0.228 0.131 -0.743 0.333 0.068 RESID 91 (M): 0.755 0.304 -0.347 -2.252 -0.362 0.204 RESID 92 (S): 1.258 0.271 -1.177 -1.313 0.506 0.311 RESID 93 (E): 0.558 0.212 ----- -0.994 0.622 0.355 RESID 94 (Q): ----- ----- -2.160 -1.280 0.580 ----- RESID 95 (E): 1.573 -0.008 -1.505 -0.867 0.655 0.307 RESID 96 (A): 1.549 0.279 -1.070 -1.350 0.430 -0.138 RESID 97 (R): 3.167 0.212 -0.691 -1.781 0.592 0.721 RESID 98 (E): 6.095 -0.018 0.427 0.683 -0.281 0.700 RESID 99 (V): 0.713 0.069 0.343 0.939 0.306 0.860 RESID 100 (N): 0.578 0.236 -1.281 -0.347 -0.451 0.206 RESID 101 (S): 0.200 0.268 -0.798 -2.345 0.968 -0.243 RESID 102 (Q): 2.401 0.233 -0.263 -1.255 0.926 0.004 RESID 103 (E): 1.715 0.135 -0.526 -0.550 0.666 0.058 RESID 104 (E): 1.796 ----- -0.770 ----- ----- 0.116 RESID 105 (E): 2.547 ----- -0.750 ----- ----- 0.762 RESID 106 (E): 0.734 ----- 0.198 ----- ----- 0.739 RESID 107 (E): 0.405 ----- -0.290 ----- ----- 0.204 RESID 108 (E): 1.518 ----- -0.968 ----- ----- 0.456 RESID 109 (L): 0.036 0.042 1.111 -0.208 -0.084 0.478 RESID 110 (L): 2.010 0.361 ----- -0.492 0.223 -0.253 RESID 112 (K): 1.655 ----- -0.696 ----- ----- 0.572 RESID 113 (A): 0.537 0.181 0.477 -0.559 0.149 0.385 RESID 114 (I): 0.972 0.128 0.582 -0.582 0.558 0.599 RESID 115 (A): 2.895 0.172 -0.659 -0.629 0.189 0.449 RESID 116 (E): -0.388 0.159 -0.754 -0.620 0.635 0.043 RESID 117 (S): 0.886 0.150 -0.385 -1.637 0.473 0.284 RESID 118 (L): 2.984 0.303 0.479 -1.102 0.330 0.477 RESID 119 (N): 3.293 0.018 -1.037 -0.635 0.327 0.495 RESID 120 (S): 1.333 -0.055 ----- 0.454 0.203 0.187 RESID 123 (P): ----- ----- 0.597 0.596 -0.149 ----- RESID 124 (S): -2.156 0.746 -0.193 0.055 -0.326 0.397 RESID 125 (D): -2.482 0.094 -1.249 -0.613 -1.093 -0.160 RESID 126 (A): -2.934 0.239 0.534 -1.491 0.019 -0.315 RESID 127 (S): 1.141 0.021 -0.448 0.058 0.812 0.314 RESID 128 (A): 5.136 0.457 1.142 -1.114 1.976 0.254 RESID 129 (T): 2.746 0.035 0.041 0.641 -0.024 0.445 RESID 130 (R): 2.535 -0.010 -0.899 0.307 0.370 0.234 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 53 Average Difference: -1.085 +/- 1.869 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 48 Average Difference: -0.153 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 0.752 ppm Count: 52 Average Difference: 0.170 +/- 0.739 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 49 Average Difference: 0.388 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 0.637 ppm Count: 48 Average Difference: -0.342 +/- 0.543 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 53 Average Difference: -0.263 +/- 0.261 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 118.541 4.255 RESID -2 (L): HA 4.345 4.345 4.113 0.232 RESID -2 (L): C 178.154 178.154 177.990 0.164 RESID -2 (L): CA 55.592 55.592 55.504 0.088 RESID -2 (L): CB 42.228 42.228 41.931 0.297 RESID -2 (L): H 8.704 8.704 7.647 1.057 RESID -1 (G): N 110.002 110.002 106.301 3.701 RESID -1 (G): C 174.468 174.468 174.919 -0.451 RESID -1 (G): CA 45.323 45.323 45.084 0.239 RESID -1 (G): H 8.548 8.548 7.703 0.845 RESID 75 (K): N 123.250 123.250 124.469 -1.219 RESID 75 (K): HA 4.303 4.303 4.256 0.047 RESID 75 (K): C 176.826 176.826 175.964 0.862 RESID 75 (K): CA 56.381 56.381 56.862 -0.481 RESID 75 (K): CB 32.874 32.874 32.917 -0.043 RESID 75 (K): H 8.447 8.447 8.339 0.108 RESID 76 (I): N 123.138 123.138 122.276 0.862 RESID 76 (I): HA 4.092 4.092 4.097 -0.005 RESID 76 (I): C 176.311 176.311 176.280 0.031 RESID 76 (I): CA 61.588 61.588 60.842 0.746 RESID 76 (I): CB 38.569 38.569 37.855 0.714 RESID 76 (I): H 8.315 8.315 8.219 0.096 RESID 77 (A): N 127.035 127.035 130.292 -3.257 RESID 77 (A): HA 4.258 4.258 4.351 -0.093 RESID 77 (A): C 177.642 177.642 177.065 0.577 RESID 77 (A): CA 52.835 52.835 51.403 1.432 RESID 77 (A): CB 19.100 19.100 19.542 -0.442 RESID 77 (A): H 8.446 8.446 8.165 0.281 RESID 78 (Q): N 119.150 119.150 118.967 0.183 RESID 78 (Q): HA 4.313 4.313 4.182 0.131 RESID 78 (Q): C 176.025 176.025 175.742 0.283 RESID 78 (Q): CA 55.721 55.721 56.182 -0.461 RESID 78 (Q): CB 29.531 29.531 29.270 0.261 RESID 78 (Q): H 8.323 8.323 8.317 0.006 RESID 79 (M): N 122.456 122.456 122.899 -0.443 RESID 79 (M): HA 4.619 4.619 4.622 -0.003 RESID 79 (M): C 177.080 177.080 177.027 0.053 RESID 79 (M): CA 56.021 56.021 55.360 0.661 RESID 79 (M): CB 34.723 34.723 33.245 1.478 RESID 79 (M): H 8.410 8.410 8.207 0.203 RESID 80 (T): N 115.145 115.145 116.225 -1.080 RESID 80 (T): HA 4.390 4.390 4.512 -0.122 RESID 80 (T): C 175.463 175.463 175.183 0.280 RESID 80 (T): CA 61.546 61.546 60.801 0.745 RESID 80 (T): CB 70.845 70.845 70.635 0.210 RESID 80 (T): H 8.915 8.915 8.699 0.216 RESID 81 (E): N 122.254 122.254 122.020 0.234 RESID 81 (E): HA 4.007 4.007 3.985 0.022 RESID 81 (E): C 178.734 178.734 178.649 0.085 RESID 81 (E): CA 59.798 59.798 60.334 -0.536 RESID 81 (E): CB 29.394 29.394 29.579 -0.185 RESID 81 (E): H 9.076 9.076 8.993 0.083 RESID 82 (E): N 119.436 119.436 119.159 0.277 RESID 82 (E): HA 4.123 4.123 4.140 -0.017 RESID 82 (E): C 179.545 179.545 178.945 0.600 RESID 82 (E): CA 59.825 59.825 59.237 0.588 RESID 82 (E): CB 29.268 29.268 29.205 0.063 RESID 82 (E): H 8.839 8.839 8.683 0.156 RESID 83 (E): N 121.597 121.597 119.399 2.198 RESID 83 (E): HA 4.102 4.102 3.980 0.122 RESID 83 (E): C 179.440 179.440 179.075 0.365 RESID 83 (E): CA 58.903 58.903 59.165 -0.262 RESID 83 (E): CB 30.027 30.027 29.578 0.449 RESID 83 (E): H 8.029 8.029 7.710 0.319 RESID 84 (Q): N 120.565 120.565 119.655 0.910 RESID 84 (Q): HA 4.029 4.029 4.114 -0.085 RESID 84 (Q): C 178.689 178.689 177.960 0.729 RESID 84 (Q): CA 59.019 59.019 58.487 0.532 RESID 84 (Q): CB 28.613 28.613 28.376 0.237 RESID 84 (Q): H 8.575 8.575 8.004 0.571 RESID 85 (F): N 121.525 121.525 120.401 1.124 RESID 85 (F): HA 4.229 4.229 4.159 0.070 RESID 85 (F): C 177.713 177.713 176.800 0.913 RESID 85 (F): CA 60.323 60.323 60.710 -0.387 RESID 85 (F): CB 38.720 38.720 38.876 -0.156 RESID 85 (F): H 8.483 8.483 8.366 0.117 RESID 86 (A): N 121.849 121.849 122.547 -0.698 RESID 86 (A): HA 4.144 4.144 3.930 0.214 RESID 86 (A): C 180.283 180.283 179.416 0.867 RESID 86 (A): CA 54.695 54.695 55.139 -0.444 RESID 86 (A): CB 18.212 18.212 18.083 0.129 RESID 86 (A): H 8.072 8.072 7.999 0.073 RESID 87 (L): N 120.459 120.459 119.354 1.105 RESID 87 (L): HA 4.218 4.218 3.931 0.287 RESID 87 (L): C 178.387 178.387 178.863 -0.476 RESID 87 (L): CA 57.257 57.257 57.783 -0.526 RESID 87 (L): CB 41.875 41.875 41.367 0.507 RESID 87 (L): H 8.010 8.010 7.603 0.407 RESID 88 (A): N 122.123 122.123 121.859 0.264 RESID 88 (A): HA 4.134 4.134 3.925 0.209 RESID 88 (A): C 180.241 180.241 179.703 0.538 RESID 88 (A): CA 54.492 54.492 54.971 -0.479 RESID 88 (A): CB 17.859 17.859 17.893 -0.034 RESID 88 (A): H 7.981 7.981 7.474 0.507 RESID 89 (L): N 119.923 119.923 118.671 1.252 RESID 89 (L): HA 4.134 4.134 3.798 0.336 RESID 89 (L): C 178.981 178.981 179.473 -0.492 RESID 89 (L): CA 57.004 57.004 57.236 -0.232 RESID 89 (L): CB 41.945 41.945 41.388 0.557 RESID 89 (L): H 7.897 7.897 7.500 0.397 RESID 90 (K): N 120.679 120.679 119.298 1.381 RESID 90 (K): HA 4.176 4.176 3.986 0.190 RESID 90 (K): C 178.799 178.799 179.304 -0.505 RESID 90 (K): CA 58.199 58.199 59.308 -1.109 RESID 90 (K): CB 32.443 32.443 32.308 0.135 RESID 90 (K): H 7.913 7.913 7.532 0.382 RESID 91 (M): N 118.958 118.958 118.185 0.773 RESID 91 (M): HA 4.366 4.366 4.212 0.154 RESID 91 (M): C 177.925 177.925 178.542 -0.617 RESID 91 (M): CA 57.121 57.121 57.376 -0.255 RESID 91 (M): CB 32.242 32.242 31.758 0.484 RESID 91 (M): H 8.392 8.392 7.844 0.548 RESID 92 (S): N 116.458 116.458 114.928 1.530 RESID 92 (S): HA 4.376 4.376 4.140 0.236 RESID 92 (S): C 175.910 175.910 176.867 -0.957 RESID 92 (S): CA 60.139 60.139 61.974 -1.835 RESID 92 (S): CB 63.292 63.292 62.404 0.888 RESID 92 (S): H 8.268 8.268 8.125 0.143 RESID 93 (E): N 122.379 122.379 123.253 -0.874 RESID 93 (E): HA 4.208 4.208 4.240 -0.032 RESID 93 (E): CA 57.993 57.993 59.361 -1.368 RESID 93 (E): CB 29.786 29.786 29.324 0.462 RESID 93 (E): H 8.255 8.255 8.017 0.238 RESID 94 (Q): C 177.043 177.043 178.953 -1.910 RESID 94 (Q): CA 57.109 57.109 58.626 -1.517 RESID 94 (Q): CB 28.971 28.971 28.726 0.245 RESID 95 (E): N 121.162 121.162 118.675 2.487 RESID 95 (E): HA 4.166 4.166 4.210 -0.044 RESID 95 (E): C 177.150 177.150 178.596 -1.446 RESID 95 (E): CA 57.579 57.579 58.386 -0.807 RESID 95 (E): CB 29.982 29.982 29.501 0.481 RESID 95 (E): H 8.294 8.294 7.764 0.530 RESID 96 (A): N 123.599 123.599 122.739 0.860 RESID 96 (A): HA 4.313 4.313 4.112 0.201 RESID 96 (A): C 178.276 178.276 179.996 -1.720 RESID 96 (A): CA 53.182 53.182 54.622 -1.440 RESID 96 (A): CB 18.685 18.685 18.200 0.485 RESID 96 (A): H 8.209 8.209 8.520 -0.311 RESID 97 (R): N 119.759 119.759 116.589 3.170 RESID 97 (R): HA 4.292 4.292 4.086 0.206 RESID 97 (R): C 176.904 176.904 177.625 -0.721 RESID 97 (R): CA 56.702 56.702 58.091 -1.389 RESID 97 (R): CB 30.870 30.870 29.806 1.064 RESID 97 (R): H 8.123 8.123 7.517 0.606 RESID 98 (E): N 121.995 121.995 116.435 5.560 RESID 98 (E): HA 4.260 4.260 4.276 -0.016 RESID 98 (E): C 176.939 176.939 176.689 0.250 RESID 98 (E): CA 56.950 56.950 56.428 0.522 RESID 98 (E): CB 30.051 30.051 30.397 -0.346 RESID 98 (E): H 8.382 8.382 7.665 0.717 RESID 99 (V): N 121.412 121.412 120.039 1.373 RESID 99 (V): HA 4.071 4.071 3.980 0.091 RESID 99 (V): C 176.276 176.276 175.532 0.744 RESID 99 (V): CA 62.936 62.936 62.035 0.901 RESID 99 (V): CB 32.750 32.750 32.580 0.170 RESID 99 (V): H 8.269 8.269 7.410 0.859 RESID 100 (N): N 122.455 122.455 121.633 0.822 RESID 100 (N): HA 4.819 4.819 4.536 0.283 RESID 100 (N): C 175.671 175.671 176.612 -0.941 RESID 100 (N): CA 53.425 53.425 54.185 -0.760 RESID 100 (N): CB 39.040 39.040 39.426 -0.386 RESID 100 (N): H 8.642 8.642 8.543 0.099 RESID 101 (S): N 117.265 117.265 118.215 -0.950 RESID 101 (S): HA 4.408 4.408 4.106 0.302 RESID 101 (S): C 175.147 175.147 175.791 -0.644 RESID 101 (S): CA 59.187 59.187 61.320 -2.133 RESID 101 (S): CB 63.672 63.672 63.229 0.443 RESID 101 (S): H 8.548 8.548 8.823 -0.275 RESID 102 (Q): N 122.686 122.686 119.942 2.744 RESID 102 (Q): HA 4.292 4.292 4.059 0.233 RESID 102 (Q): C 177.127 177.127 178.320 -1.193 RESID 102 (Q): CA 57.385 57.385 58.558 -1.173 RESID 102 (Q): CB 28.800 28.800 28.335 0.465 RESID 102 (Q): H 8.596 8.596 7.794 0.802 RESID 103 (E): N 121.071 121.071 120.461 0.610 RESID 103 (E): HA 4.176 4.176 4.108 0.068 RESID 103 (E): C 178.080 178.080 178.656 -0.576 RESID 103 (E): CA 58.301 58.301 58.817 -0.516 RESID 103 (E): CB 29.701 29.701 29.215 0.486 RESID 103 (E): H 8.502 8.502 7.808 0.694 RESID 104 (E): N 121.073 121.073 120.762 0.311 RESID 104 (E): C 178.186 178.186 178.949 -0.763 RESID 104 (E): H 8.389 8.389 7.589 0.800 RESID 105 (E): N 121.561 121.561 118.796 2.765 RESID 105 (E): C 178.380 178.380 179.167 -0.787 RESID 105 (E): H 8.454 8.454 8.328 0.126 RESID 106 (E): N 120.852 120.852 119.958 0.894 RESID 106 (E): C 178.758 178.758 178.619 0.139 RESID 106 (E): H 8.473 8.473 7.788 0.685 RESID 107 (E): N 120.445 120.445 120.057 0.388 RESID 107 (E): C 178.661 178.661 178.924 -0.263 RESID 107 (E): H 8.396 8.396 8.172 0.224 RESID 108 (E): N 121.089 121.089 119.811 1.278 RESID 108 (E): C 178.454 178.454 179.184 -0.730 RESID 108 (E): H 8.139 8.139 8.018 0.121 RESID 109 (L): N 120.552 120.552 119.672 0.880 RESID 109 (L): HA 4.113 4.113 4.032 0.081 RESID 109 (L): C 180.104 180.104 179.286 0.818 RESID 109 (L): CA 57.910 57.910 57.675 0.235 RESID 109 (L): CB 41.691 41.691 41.832 -0.141 RESID 109 (L): H 8.097 8.097 7.711 0.386 RESID 110 (L): N 121.275 121.275 119.743 1.532 RESID 110 (L): HA 4.239 4.239 4.074 0.165 RESID 110 (L): CA 57.495 57.495 57.538 -0.043 RESID 110 (L): CB 41.656 41.656 41.667 -0.011 RESID 110 (L): H 7.964 7.964 7.813 0.151 RESID 112 (K): N 120.602 120.602 118.385 2.217 RESID 112 (K): C 177.904 177.904 178.645 -0.741 RESID 112 (K): H 8.279 8.279 7.915 0.364 RESID 113 (A): N 122.972 122.972 123.786 -0.814 RESID 113 (A): HA 4.282 4.282 4.308 -0.026 RESID 113 (A): C 180.557 180.557 179.828 0.729 RESID 113 (A): CA 54.476 54.476 54.783 -0.307 RESID 113 (A): CB 18.266 18.266 18.475 -0.209 RESID 113 (A): H 7.992 7.992 7.536 0.456 RESID 114 (I): N 120.299 120.299 118.344 1.955 RESID 114 (I): HA 3.849 3.849 3.775 0.074 RESID 114 (I): C 178.314 178.314 177.866 0.448 RESID 114 (I): CA 63.783 63.783 62.392 1.391 RESID 114 (I): CB 38.331 38.331 36.610 1.721 RESID 114 (I): H 8.231 8.231 7.766 0.465 RESID 115 (A): N 124.227 124.227 122.653 1.574 RESID 115 (A): HA 4.208 4.208 3.970 0.238 RESID 115 (A): C 179.824 179.824 179.813 0.011 RESID 115 (A): CA 54.557 54.557 55.493 -0.936 RESID 115 (A): CB 18.281 18.281 18.067 0.214 RESID 115 (A): H 8.087 8.087 7.817 0.270 RESID 116 (E): N 118.344 118.344 118.116 0.228 RESID 116 (E): HA 4.208 4.208 3.912 0.296 RESID 116 (E): C 178.142 178.142 179.074 -0.932 RESID 116 (E): CA 57.988 57.988 59.371 -1.383 RESID 116 (E): CB 29.653 29.653 29.445 0.208 RESID 116 (E): H 8.322 8.322 8.398 -0.076 RESID 117 (S): N 115.778 115.778 115.673 0.105 RESID 117 (S): HA 4.380 4.380 4.215 0.165 RESID 117 (S): C 175.595 175.595 176.816 -1.221 RESID 117 (S): CA 59.926 59.926 61.624 -1.698 RESID 117 (S): CB 63.351 63.351 63.103 0.248 RESID 117 (S): H 8.050 8.050 7.627 0.423 RESID 118 (L): N 122.792 122.792 121.698 1.094 RESID 118 (L): HA 4.282 4.282 4.017 0.265 RESID 118 (L): C 177.998 177.998 178.703 -0.705 RESID 118 (L): CA 56.141 56.141 57.471 -1.330 RESID 118 (L): CB 42.074 42.074 41.590 0.484 RESID 118 (L): H 7.984 7.984 7.973 0.011 RESID 119 (N): N 118.030 118.030 117.443 0.587 RESID 119 (N): HA 4.703 4.703 4.540 0.163 RESID 119 (N): C 175.640 175.640 177.070 -1.430 RESID 119 (N): CA 53.761 53.761 55.798 -2.037 RESID 119 (N): CB 38.823 38.823 38.657 0.166 RESID 119 (N): H 8.199 8.199 8.013 0.186 RESID 120 (S): N 115.677 115.677 114.567 1.110 RESID 120 (S): HA 4.473 4.473 4.497 -0.024 RESID 120 (S): CA 58.803 58.803 59.607 -0.804 RESID 120 (S): CB 63.708 63.708 63.221 0.487 RESID 120 (S): H 8.200 8.200 7.892 0.308 RESID 123 (P): C 177.186 177.186 176.338 0.848 RESID 123 (P): CA 63.358 63.358 62.617 0.741 RESID 123 (P): CB 32.163 32.163 32.407 -0.244 RESID 124 (S): N 116.200 116.200 116.975 -0.775 RESID 124 (S): HA 4.990 4.990 4.368 0.622 RESID 124 (S): C 174.548 174.548 174.148 0.400 RESID 124 (S): CA 58.600 58.600 57.683 0.917 RESID 124 (S): CB 63.727 63.727 63.962 -0.235 RESID 124 (S): H 8.596 8.596 8.060 0.536 RESID 125 (D): N 122.649 122.649 120.787 1.862 RESID 125 (D): HA 4.608 4.608 4.510 0.098 RESID 125 (D): C 176.378 176.378 177.446 -1.068 RESID 125 (D): CA 54.247 54.247 54.294 -0.047 RESID 125 (D): CB 41.080 41.080 41.230 -0.150 RESID 125 (D): H 8.427 8.427 8.393 0.034 RESID 126 (A): N 124.975 124.975 126.105 -1.130 RESID 126 (A): HA 4.303 4.303 4.002 0.301 RESID 126 (A): C 178.138 178.138 178.186 -0.048 RESID 126 (A): CA 53.067 53.067 54.223 -1.156 RESID 126 (A): CB 18.919 18.919 18.966 -0.047 RESID 126 (A): H 8.401 8.401 8.568 -0.167 RESID 127 (S): N 114.892 114.892 114.343 0.549 RESID 127 (S): HA 4.380 4.380 4.356 0.024 RESID 127 (S): C 174.582 174.582 174.798 -0.216 RESID 127 (S): CA 58.826 58.826 58.966 -0.140 RESID 127 (S): CB 63.662 63.662 63.314 0.348 RESID 127 (S): H 8.403 8.403 8.142 0.261 RESID 128 (A): N 125.815 125.815 119.810 6.005 RESID 128 (A): HA 4.389 4.389 4.191 0.198 RESID 128 (A): C 177.957 177.957 176.557 1.400 RESID 128 (A): CA 52.712 52.712 53.046 -0.334 RESID 128 (A): CB 19.244 19.244 17.101 2.143 RESID 128 (A): H 8.266 8.266 7.418 0.848 RESID 129 (T): N 113.766 113.766 110.086 3.680 RESID 129 (T): HA 4.310 4.310 4.331 -0.021 RESID 129 (T): C 174.414 174.414 174.274 0.140 RESID 129 (T): CA 62.010 62.010 60.838 1.172 RESID 129 (T): CB 69.748 69.748 69.552 0.196 RESID 129 (T): H 8.200 8.200 7.695 0.505 RESID 130 (R): N 124.611 124.611 122.630 1.981 RESID 130 (R): HA 4.450 4.450 4.368 0.082 RESID 130 (R): C 175.443 175.443 176.439 -0.996 RESID 130 (R): CA 55.979 55.979 56.347 -0.368 RESID 130 (R): CB 30.903 30.903 30.713 0.190 RESID 130 (R): H 8.457 8.457 8.390 0.067 N HA C CA CB H RESID -1 (G): 3.701 ----- -0.451 0.239 ----- 0.845 RESID 75 (K): -1.219 0.047 0.862 -0.481 -0.043 0.108 RESID 76 (I): 0.862 -0.005 0.031 0.746 0.714 0.096 RESID 77 (A): -3.257 -0.093 0.577 1.432 -0.442 0.281 RESID 78 (Q): 0.183 0.131 0.283 -0.461 0.261 0.006 RESID 79 (M): -0.443 -0.003 0.053 0.661 1.478 0.203 RESID 80 (T): -1.080 -0.122 0.280 0.745 0.210 0.216 RESID 81 (E): 0.234 0.022 0.085 -0.536 -0.185 0.083 RESID 82 (E): 0.277 -0.017 0.600 0.588 0.063 0.156 RESID 83 (E): 2.198 0.122 0.365 -0.262 0.449 0.319 RESID 84 (Q): 0.910 -0.085 0.729 0.532 0.237 0.571 RESID 85 (F): 1.124 0.070 0.913 -0.387 -0.156 0.117 RESID 86 (A): -0.698 0.214 0.867 -0.444 0.129 0.073 RESID 87 (L): 1.105 0.287 -0.476 -0.526 0.507 0.407 RESID 88 (A): 0.264 0.209 0.538 -0.479 -0.034 0.507 RESID 89 (L): 1.252 0.336 -0.492 -0.232 0.557 0.397 RESID 90 (K): 1.381 0.190 -0.505 -1.109 0.135 0.382 RESID 91 (M): 0.773 0.154 -0.617 -0.255 0.484 0.548 RESID 92 (S): 1.530 0.236 -0.957 -1.835 0.888 0.143 RESID 93 (E): -0.874 -0.032 ----- -1.368 0.462 0.238 RESID 94 (Q): ----- ----- -1.910 -1.517 0.245 ----- RESID 95 (E): 2.487 -0.044 -1.446 -0.807 0.481 0.530 RESID 96 (A): 0.860 0.201 -1.720 -1.440 0.485 -0.311 RESID 97 (R): 3.170 0.206 -0.721 -1.389 1.064 0.606 RESID 98 (E): 5.560 -0.016 0.250 0.522 -0.346 0.717 RESID 99 (V): 1.373 0.091 0.744 0.901 0.170 0.859 RESID 100 (N): 0.822 0.283 -0.941 -0.760 -0.386 0.099 RESID 101 (S): -0.950 0.302 -0.644 -2.133 0.443 -0.275 RESID 102 (Q): 2.744 0.233 -1.193 -1.173 0.465 0.802 RESID 103 (E): 0.610 0.068 -0.576 -0.516 0.486 0.694 RESID 104 (E): 0.311 ----- -0.763 ----- ----- 0.800 RESID 105 (E): 2.765 ----- -0.787 ----- ----- 0.126 RESID 106 (E): 0.894 ----- 0.139 ----- ----- 0.685 RESID 107 (E): 0.388 ----- -0.263 ----- ----- 0.224 RESID 108 (E): 1.278 ----- -0.730 ----- ----- 0.121 RESID 109 (L): 0.880 0.081 0.818 0.235 -0.141 0.386 RESID 110 (L): 1.532 0.165 ----- -0.043 -0.011 0.151 RESID 112 (K): 2.217 ----- -0.741 ----- ----- 0.364 RESID 113 (A): -0.814 -0.026 0.729 -0.307 -0.209 0.456 RESID 114 (I): 1.955 0.074 0.448 1.391 1.721 0.465 RESID 115 (A): 1.574 0.238 0.011 -0.936 0.214 0.270 RESID 116 (E): 0.228 0.296 -0.932 -1.383 0.208 -0.076 RESID 117 (S): 0.105 0.165 -1.221 -1.698 0.248 0.423 RESID 118 (L): 1.094 0.265 -0.705 -1.330 0.484 0.011 RESID 119 (N): 0.587 0.163 -1.430 -2.037 0.166 0.186 RESID 120 (S): 1.110 -0.024 ----- -0.804 0.487 0.308 RESID 123 (P): ----- ----- 0.848 0.741 -0.244 ----- RESID 124 (S): -0.775 0.622 0.400 0.917 -0.235 0.536 RESID 125 (D): 1.862 0.098 -1.068 -0.047 -0.150 0.034 RESID 126 (A): -1.130 0.301 -0.048 -1.156 -0.047 -0.167 RESID 127 (S): 0.549 0.024 -0.216 -0.140 0.348 0.261 RESID 128 (A): 6.005 0.198 1.400 -0.334 2.143 0.848 RESID 129 (T): 3.680 -0.021 0.140 1.172 0.196 0.505 RESID 130 (R): 1.981 0.082 -0.996 -0.368 0.190 0.067 DATA CS_STAT_INFO N RMS: 1.984 ppm Count: 53 Average Difference: -1.084 +/- 1.678 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 48 Average Difference: -0.139 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 52 Average Difference: 0.198 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 49 Average Difference: 0.363 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.586 ppm Count: 48 Average Difference: -0.302 +/- 0.507 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 53 Average Difference: -0.329 +/- 0.301 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 121.542 1.254 RESID -2 (L): HA 4.345 4.345 4.612 -0.267 RESID -2 (L): C 178.154 178.154 176.008 2.146 RESID -2 (L): CA 55.592 55.592 55.671 -0.079 RESID -2 (L): CB 42.228 42.228 43.178 -0.951 RESID -2 (L): H 8.704 8.704 8.193 0.511 RESID -1 (G): N 110.002 110.002 112.256 -2.254 RESID -1 (G): C 174.468 174.468 173.789 0.679 RESID -1 (G): CA 45.323 45.323 44.276 1.047 RESID -1 (G): H 8.548 8.548 8.287 0.261 RESID 75 (K): N 123.250 123.250 121.229 2.021 RESID 75 (K): HA 4.303 4.303 4.412 -0.109 RESID 75 (K): C 176.826 176.826 176.622 0.204 RESID 75 (K): CA 56.381 56.381 55.974 0.407 RESID 75 (K): CB 32.874 32.874 33.029 -0.155 RESID 75 (K): H 8.447 8.447 8.293 0.154 RESID 76 (I): N 123.138 123.138 122.310 0.828 RESID 76 (I): HA 4.092 4.092 3.961 0.131 RESID 76 (I): C 176.311 176.311 176.494 -0.183 RESID 76 (I): CA 61.588 61.588 61.254 0.334 RESID 76 (I): CB 38.569 38.569 38.054 0.515 RESID 76 (I): H 8.315 8.315 8.118 0.197 RESID 77 (A): N 127.035 127.035 130.572 -3.537 RESID 77 (A): HA 4.258 4.258 4.326 -0.068 RESID 77 (A): C 177.642 177.642 176.990 0.652 RESID 77 (A): CA 52.835 52.835 51.478 1.357 RESID 77 (A): CB 19.100 19.100 19.572 -0.472 RESID 77 (A): H 8.446 8.446 8.100 0.346 RESID 78 (Q): N 119.150 119.150 118.677 0.473 RESID 78 (Q): HA 4.313 4.313 4.147 0.166 RESID 78 (Q): C 176.025 176.025 175.501 0.524 RESID 78 (Q): CA 55.721 55.721 56.063 -0.342 RESID 78 (Q): CB 29.531 29.531 29.206 0.325 RESID 78 (Q): H 8.323 8.323 8.306 0.017 RESID 79 (M): N 122.456 122.456 121.971 0.485 RESID 79 (M): HA 4.619 4.619 4.692 -0.073 RESID 79 (M): C 177.080 177.080 177.369 -0.289 RESID 79 (M): CA 56.021 56.021 55.091 0.930 RESID 79 (M): CB 34.723 34.723 32.890 1.833 RESID 79 (M): H 8.410 8.410 8.198 0.212 RESID 80 (T): N 115.145 115.145 116.730 -1.585 RESID 80 (T): HA 4.390 4.390 4.582 -0.192 RESID 80 (T): C 175.463 175.463 175.836 -0.373 RESID 80 (T): CA 61.546 61.546 60.855 0.691 RESID 80 (T): CB 70.845 70.845 70.700 0.145 RESID 80 (T): H 8.915 8.915 9.432 -0.517 RESID 81 (E): N 122.254 122.254 121.817 0.437 RESID 81 (E): HA 4.007 4.007 3.941 0.066 RESID 81 (E): C 178.734 178.734 178.621 0.113 RESID 81 (E): CA 59.798 59.798 59.692 0.106 RESID 81 (E): CB 29.394 29.394 28.883 0.511 RESID 81 (E): H 9.076 9.076 8.920 0.156 RESID 82 (E): N 119.436 119.436 118.779 0.657 RESID 82 (E): HA 4.123 4.123 4.145 -0.022 RESID 82 (E): C 179.545 179.545 179.005 0.540 RESID 82 (E): CA 59.825 59.825 58.960 0.865 RESID 82 (E): CB 29.268 29.268 28.881 0.387 RESID 82 (E): H 8.839 8.839 8.840 -0.001 RESID 83 (E): N 121.597 121.597 120.465 1.132 RESID 83 (E): HA 4.102 4.102 4.046 0.056 RESID 83 (E): C 179.440 179.440 179.333 0.107 RESID 83 (E): CA 58.903 58.903 59.157 -0.254 RESID 83 (E): CB 30.027 30.027 29.446 0.581 RESID 83 (E): H 8.029 8.029 7.575 0.454 RESID 84 (Q): N 120.565 120.565 118.567 1.998 RESID 84 (Q): HA 4.029 4.029 4.095 -0.066 RESID 84 (Q): C 178.689 178.689 178.501 0.188 RESID 84 (Q): CA 59.019 59.019 58.491 0.528 RESID 84 (Q): CB 28.613 28.613 28.404 0.209 RESID 84 (Q): H 8.575 8.575 7.878 0.697 RESID 85 (F): N 121.525 121.525 121.019 0.506 RESID 85 (F): HA 4.229 4.229 4.094 0.135 RESID 85 (F): C 177.713 177.713 176.722 0.991 RESID 85 (F): CA 60.323 60.323 61.089 -0.766 RESID 85 (F): CB 38.720 38.720 38.833 -0.113 RESID 85 (F): H 8.483 8.483 8.067 0.416 RESID 86 (A): N 121.849 121.849 122.076 -0.227 RESID 86 (A): HA 4.144 4.144 3.857 0.287 RESID 86 (A): C 180.283 180.283 179.193 1.090 RESID 86 (A): CA 54.695 54.695 54.935 -0.240 RESID 86 (A): CB 18.212 18.212 18.041 0.171 RESID 86 (A): H 8.072 8.072 8.162 -0.090 RESID 87 (L): N 120.459 120.459 119.858 0.601 RESID 87 (L): HA 4.218 4.218 3.899 0.319 RESID 87 (L): C 178.387 178.387 178.375 0.012 RESID 87 (L): CA 57.257 57.257 57.807 -0.550 RESID 87 (L): CB 41.875 41.875 41.838 0.037 RESID 87 (L): H 8.010 8.010 8.053 -0.043 RESID 88 (A): N 122.123 122.123 121.748 0.375 RESID 88 (A): HA 4.134 4.134 3.912 0.222 RESID 88 (A): C 180.241 180.241 179.564 0.677 RESID 88 (A): CA 54.492 54.492 55.034 -0.542 RESID 88 (A): CB 17.859 17.859 18.000 -0.141 RESID 88 (A): H 7.981 7.981 7.681 0.300 RESID 89 (L): N 119.923 119.923 118.591 1.332 RESID 89 (L): HA 4.134 4.134 3.781 0.353 RESID 89 (L): C 178.981 178.981 178.986 -0.005 RESID 89 (L): CA 57.004 57.004 57.314 -0.310 RESID 89 (L): CB 41.945 41.945 41.399 0.546 RESID 89 (L): H 7.897 7.897 7.488 0.409 RESID 90 (K): N 120.679 120.679 120.050 0.629 RESID 90 (K): HA 4.176 4.176 4.191 -0.015 RESID 90 (K): C 178.799 178.799 178.973 -0.174 RESID 90 (K): CA 58.199 58.199 58.731 -0.532 RESID 90 (K): CB 32.443 32.443 32.212 0.232 RESID 90 (K): H 7.913 7.913 7.861 0.052 RESID 91 (M): N 118.958 118.958 118.243 0.715 RESID 91 (M): HA 4.366 4.366 4.094 0.272 RESID 91 (M): C 177.925 177.925 178.180 -0.255 RESID 91 (M): CA 57.121 57.121 57.698 -0.577 RESID 91 (M): CB 32.242 32.242 31.420 0.822 RESID 91 (M): H 8.392 8.392 8.071 0.321 RESID 92 (S): N 116.458 116.458 115.952 0.506 RESID 92 (S): HA 4.376 4.376 4.370 0.006 RESID 92 (S): C 175.910 175.910 177.314 -1.404 RESID 92 (S): CA 60.139 60.139 61.974 -1.835 RESID 92 (S): CB 63.292 63.292 62.686 0.606 RESID 92 (S): H 8.268 8.268 7.794 0.474 RESID 93 (E): N 122.379 122.379 121.638 0.741 RESID 93 (E): HA 4.208 4.208 3.992 0.216 RESID 93 (E): CA 57.993 57.993 59.476 -1.483 RESID 93 (E): CB 29.786 29.786 29.384 0.402 RESID 93 (E): H 8.255 8.255 7.790 0.465 RESID 94 (Q): C 177.043 177.043 178.653 -1.610 RESID 94 (Q): CA 57.109 57.109 58.530 -1.421 RESID 94 (Q): CB 28.971 28.971 28.351 0.621 RESID 95 (E): N 121.162 121.162 119.336 1.826 RESID 95 (E): HA 4.166 4.166 3.989 0.177 RESID 95 (E): C 177.150 177.150 177.495 -0.345 RESID 95 (E): CA 57.579 57.579 58.804 -1.226 RESID 95 (E): CB 29.982 29.982 29.315 0.667 RESID 95 (E): H 8.294 8.294 7.838 0.456 RESID 96 (A): N 123.599 123.599 119.602 3.997 RESID 96 (A): HA 4.313 4.313 4.127 0.186 RESID 96 (A): C 178.276 178.276 180.333 -2.057 RESID 96 (A): CA 53.182 53.182 54.456 -1.274 RESID 96 (A): CB 18.685 18.685 18.791 -0.106 RESID 96 (A): H 8.209 8.209 7.456 0.753 RESID 97 (R): N 119.759 119.759 117.632 2.127 RESID 97 (R): HA 4.292 4.292 4.268 0.024 RESID 97 (R): C 176.904 176.904 177.876 -0.972 RESID 97 (R): CA 56.702 56.702 56.926 -0.224 RESID 97 (R): CB 30.870 30.870 29.926 0.944 RESID 97 (R): H 8.123 8.123 7.719 0.404 RESID 98 (E): N 121.995 121.995 117.743 4.252 RESID 98 (E): HA 4.260 4.260 4.421 -0.161 RESID 98 (E): C 176.939 176.939 175.914 1.025 RESID 98 (E): CA 56.950 56.950 55.407 1.543 RESID 98 (E): CB 30.051 30.051 29.030 1.021 RESID 98 (E): H 8.382 8.382 7.952 0.430 RESID 99 (V): N 121.412 121.412 120.743 0.669 RESID 99 (V): HA 4.071 4.071 3.878 0.193 RESID 99 (V): C 176.276 176.276 175.915 0.361 RESID 99 (V): CA 62.936 62.936 62.782 0.154 RESID 99 (V): CB 32.750 32.750 31.800 0.950 RESID 99 (V): H 8.269 8.269 7.096 1.173 RESID 100 (N): N 122.455 122.455 124.062 -1.607 RESID 100 (N): HA 4.819 4.819 4.583 0.236 RESID 100 (N): C 175.671 175.671 177.109 -1.438 RESID 100 (N): CA 53.425 53.425 54.129 -0.704 RESID 100 (N): CB 39.040 39.040 38.731 0.309 RESID 100 (N): H 8.642 8.642 8.610 0.032 RESID 101 (S): N 117.265 117.265 119.917 -2.652 RESID 101 (S): HA 4.408 4.408 4.167 0.241 RESID 101 (S): C 175.147 175.147 176.077 -0.930 RESID 101 (S): CA 59.187 59.187 61.319 -2.132 RESID 101 (S): CB 63.672 63.672 63.323 0.349 RESID 101 (S): H 8.548 8.548 8.837 -0.289 RESID 102 (Q): N 122.686 122.686 120.441 2.245 RESID 102 (Q): HA 4.292 4.292 4.288 0.004 RESID 102 (Q): C 177.127 177.127 178.230 -1.103 RESID 102 (Q): CA 57.385 57.385 58.909 -1.524 RESID 102 (Q): CB 28.800 28.800 28.372 0.428 RESID 102 (Q): H 8.596 8.596 8.603 -0.007 RESID 103 (E): N 121.071 121.071 120.413 0.658 RESID 103 (E): HA 4.176 4.176 4.185 -0.009 RESID 103 (E): C 178.080 178.080 178.526 -0.446 RESID 103 (E): CA 58.301 58.301 59.438 -1.137 RESID 103 (E): CB 29.701 29.701 29.458 0.243 RESID 103 (E): H 8.502 8.502 7.768 0.734 RESID 104 (E): N 121.073 121.073 119.732 1.341 RESID 104 (E): C 178.186 178.186 178.927 -0.741 RESID 104 (E): H 8.389 8.389 7.752 0.637 RESID 105 (E): N 121.561 121.561 119.646 1.915 RESID 105 (E): C 178.380 178.380 179.135 -0.755 RESID 105 (E): H 8.454 8.454 7.712 0.742 RESID 106 (E): N 120.852 120.852 119.482 1.370 RESID 106 (E): C 178.758 178.758 178.718 0.040 RESID 106 (E): H 8.473 8.473 8.543 -0.070 RESID 107 (E): N 120.445 120.445 119.781 0.664 RESID 107 (E): C 178.661 178.661 178.519 0.142 RESID 107 (E): H 8.396 8.396 7.703 0.693 RESID 108 (E): N 121.089 121.089 120.101 0.988 RESID 108 (E): C 178.454 178.454 179.110 -0.656 RESID 108 (E): H 8.139 8.139 7.610 0.529 RESID 109 (L): N 120.552 120.552 120.614 -0.062 RESID 109 (L): HA 4.113 4.113 4.024 0.089 RESID 109 (L): C 180.104 180.104 179.079 1.025 RESID 109 (L): CA 57.910 57.910 58.245 -0.334 RESID 109 (L): CB 41.691 41.691 41.831 -0.140 RESID 109 (L): H 8.097 8.097 7.994 0.103 RESID 110 (L): N 121.275 121.275 119.046 2.229 RESID 110 (L): HA 4.239 4.239 3.856 0.383 RESID 110 (L): CA 57.495 57.495 58.131 -0.636 RESID 110 (L): CB 41.656 41.656 41.339 0.317 RESID 110 (L): H 7.964 7.964 7.970 -0.006 RESID 112 (K): N 120.602 120.602 119.708 0.894 RESID 112 (K): C 177.904 177.904 178.647 -0.743 RESID 112 (K): H 8.279 8.279 7.840 0.439 RESID 113 (A): N 122.972 122.972 121.823 1.149 RESID 113 (A): HA 4.282 4.282 4.077 0.205 RESID 113 (A): C 180.557 180.557 179.902 0.655 RESID 113 (A): CA 54.476 54.476 55.030 -0.554 RESID 113 (A): CB 18.266 18.266 18.133 0.134 RESID 113 (A): H 7.992 7.992 7.899 0.093 RESID 114 (I): N 120.299 120.299 119.150 1.149 RESID 114 (I): HA 3.849 3.849 3.691 0.158 RESID 114 (I): C 178.314 178.314 177.968 0.346 RESID 114 (I): CA 63.783 63.783 65.026 -1.244 RESID 114 (I): CB 38.331 38.331 37.807 0.524 RESID 114 (I): H 8.231 8.231 7.735 0.496 RESID 115 (A): N 124.227 124.227 121.946 2.281 RESID 115 (A): HA 4.208 4.208 3.911 0.297 RESID 115 (A): C 179.824 179.824 179.749 0.075 RESID 115 (A): CA 54.557 54.557 55.538 -0.981 RESID 115 (A): CB 18.281 18.281 18.107 0.174 RESID 115 (A): H 8.087 8.087 7.864 0.223 RESID 116 (E): N 118.344 118.344 118.183 0.161 RESID 116 (E): HA 4.208 4.208 4.010 0.198 RESID 116 (E): C 178.142 178.142 179.312 -1.170 RESID 116 (E): CA 57.988 57.988 59.008 -1.020 RESID 116 (E): CB 29.653 29.653 29.193 0.460 RESID 116 (E): H 8.322 8.322 8.156 0.166 RESID 117 (S): N 115.778 115.778 115.848 -0.070 RESID 117 (S): HA 4.380 4.380 4.210 0.170 RESID 117 (S): C 175.595 175.595 176.302 -0.707 RESID 117 (S): CA 59.926 59.926 61.279 -1.353 RESID 117 (S): CB 63.351 63.351 62.839 0.512 RESID 117 (S): H 8.050 8.050 7.949 0.101 RESID 118 (L): N 122.792 122.792 121.025 1.767 RESID 118 (L): HA 4.282 4.282 4.181 0.101 RESID 118 (L): C 177.998 177.998 179.448 -1.450 RESID 118 (L): CA 56.141 56.141 57.501 -1.360 RESID 118 (L): CB 42.074 42.074 41.796 0.278 RESID 118 (L): H 7.984 7.984 7.652 0.332 RESID 119 (N): N 118.030 118.030 118.352 -0.322 RESID 119 (N): HA 4.703 4.703 4.525 0.178 RESID 119 (N): C 175.640 175.640 176.769 -1.129 RESID 119 (N): CA 53.761 53.761 55.408 -1.647 RESID 119 (N): CB 38.823 38.823 38.265 0.558 RESID 119 (N): H 8.199 8.199 8.197 0.002 RESID 120 (S): N 115.677 115.677 114.614 1.063 RESID 120 (S): HA 4.473 4.473 4.357 0.116 RESID 120 (S): CA 58.803 58.803 59.120 -0.317 RESID 120 (S): CB 63.708 63.708 63.772 -0.064 RESID 120 (S): H 8.200 8.200 7.560 0.640 RESID 123 (P): C 177.186 177.186 176.392 0.794 RESID 123 (P): CA 63.358 63.358 62.851 0.507 RESID 123 (P): CB 32.163 32.163 32.462 -0.298 RESID 124 (S): N 116.200 116.200 118.254 -2.054 RESID 124 (S): HA 4.990 4.990 4.297 0.693 RESID 124 (S): C 174.548 174.548 175.018 -0.470 RESID 124 (S): CA 58.600 58.600 58.715 -0.115 RESID 124 (S): CB 63.727 63.727 64.175 -0.448 RESID 124 (S): H 8.596 8.596 8.252 0.344 RESID 125 (D): N 122.649 122.649 125.479 -2.830 RESID 125 (D): HA 4.608 4.608 4.597 0.011 RESID 125 (D): C 176.378 176.378 177.790 -1.412 RESID 125 (D): CA 54.247 54.247 55.000 -0.753 RESID 125 (D): CB 41.080 41.080 41.543 -0.463 RESID 125 (D): H 8.427 8.427 8.692 -0.265 RESID 126 (A): N 124.975 124.975 126.672 -1.697 RESID 126 (A): HA 4.303 4.303 4.041 0.262 RESID 126 (A): C 178.138 178.138 178.174 -0.036 RESID 126 (A): CA 53.067 53.067 54.547 -1.480 RESID 126 (A): CB 18.919 18.919 18.930 -0.011 RESID 126 (A): H 8.401 8.401 8.648 -0.247 RESID 127 (S): N 114.892 114.892 114.139 0.753 RESID 127 (S): HA 4.380 4.380 4.334 0.046 RESID 127 (S): C 174.582 174.582 174.980 -0.398 RESID 127 (S): CA 58.826 58.826 58.748 0.078 RESID 127 (S): CB 63.662 63.662 63.450 0.212 RESID 127 (S): H 8.403 8.403 8.032 0.371 RESID 128 (A): N 125.815 125.815 123.638 2.177 RESID 128 (A): HA 4.389 4.389 4.010 0.379 RESID 128 (A): C 177.957 177.957 177.052 0.905 RESID 128 (A): CA 52.712 52.712 53.047 -0.335 RESID 128 (A): CB 19.244 19.244 17.072 2.172 RESID 128 (A): H 8.266 8.266 7.746 0.520 RESID 129 (T): N 113.766 113.766 113.459 0.307 RESID 129 (T): HA 4.310 4.310 4.317 -0.007 RESID 129 (T): C 174.414 174.414 174.311 0.103 RESID 129 (T): CA 62.010 62.010 61.389 0.621 RESID 129 (T): CB 69.748 69.748 69.807 -0.059 RESID 129 (T): H 8.200 8.200 7.529 0.671 RESID 130 (R): N 124.611 124.611 122.704 1.907 RESID 130 (R): HA 4.450 4.450 4.402 0.048 RESID 130 (R): C 175.443 175.443 175.572 -0.129 RESID 130 (R): CA 55.979 55.979 56.472 -0.493 RESID 130 (R): CB 30.903 30.903 30.451 0.452 RESID 130 (R): H 8.457 8.457 8.537 -0.080 N HA C CA CB H RESID -1 (G): -2.254 ----- 0.679 1.047 ----- 0.261 RESID 75 (K): 2.021 -0.109 0.204 0.407 -0.155 0.154 RESID 76 (I): 0.828 0.131 -0.183 0.334 0.515 0.197 RESID 77 (A): -3.537 -0.068 0.652 1.357 -0.472 0.346 RESID 78 (Q): 0.473 0.166 0.524 -0.342 0.325 0.017 RESID 79 (M): 0.485 -0.073 -0.289 0.930 1.833 0.212 RESID 80 (T): -1.585 -0.192 -0.373 0.691 0.145 -0.517 RESID 81 (E): 0.437 0.066 0.113 0.106 0.511 0.156 RESID 82 (E): 0.657 -0.022 0.540 0.865 0.387 -0.001 RESID 83 (E): 1.132 0.056 0.107 -0.254 0.581 0.454 RESID 84 (Q): 1.998 -0.066 0.188 0.528 0.209 0.697 RESID 85 (F): 0.506 0.135 0.991 -0.766 -0.113 0.416 RESID 86 (A): -0.227 0.287 1.090 -0.240 0.171 -0.090 RESID 87 (L): 0.601 0.319 0.012 -0.550 0.037 -0.043 RESID 88 (A): 0.375 0.222 0.677 -0.542 -0.141 0.300 RESID 89 (L): 1.332 0.353 -0.005 -0.310 0.546 0.409 RESID 90 (K): 0.629 -0.015 -0.174 -0.532 0.232 0.052 RESID 91 (M): 0.715 0.272 -0.255 -0.577 0.822 0.321 RESID 92 (S): 0.506 0.006 -1.404 -1.835 0.606 0.474 RESID 93 (E): 0.741 0.216 ----- -1.483 0.402 0.465 RESID 94 (Q): ----- ----- -1.610 -1.421 0.621 ----- RESID 95 (E): 1.826 0.177 -0.345 -1.226 0.667 0.456 RESID 96 (A): 3.997 0.186 -2.057 -1.274 -0.106 0.753 RESID 97 (R): 2.127 0.024 -0.972 -0.224 0.944 0.404 RESID 98 (E): 4.252 -0.161 1.025 1.543 1.021 0.430 RESID 99 (V): 0.669 0.193 0.361 0.154 0.950 1.173 RESID 100 (N): -1.607 0.236 -1.438 -0.704 0.309 0.032 RESID 101 (S): -2.652 0.241 -0.930 -2.132 0.349 -0.289 RESID 102 (Q): 2.245 0.004 -1.103 -1.524 0.428 -0.007 RESID 103 (E): 0.658 -0.009 -0.446 -1.137 0.243 0.734 RESID 104 (E): 1.341 ----- -0.741 ----- ----- 0.637 RESID 105 (E): 1.915 ----- -0.755 ----- ----- 0.742 RESID 106 (E): 1.370 ----- 0.040 ----- ----- -0.070 RESID 107 (E): 0.664 ----- 0.142 ----- ----- 0.693 RESID 108 (E): 0.988 ----- -0.656 ----- ----- 0.529 RESID 109 (L): -0.062 0.089 1.025 -0.334 -0.140 0.103 RESID 110 (L): 2.229 0.383 ----- -0.636 0.317 -0.006 RESID 112 (K): 0.894 ----- -0.743 ----- ----- 0.439 RESID 113 (A): 1.149 0.205 0.655 -0.554 0.134 0.093 RESID 114 (I): 1.149 0.158 0.346 -1.244 0.524 0.496 RESID 115 (A): 2.281 0.297 0.075 -0.981 0.174 0.223 RESID 116 (E): 0.161 0.198 -1.170 -1.020 0.460 0.166 RESID 117 (S): -0.070 0.170 -0.707 -1.353 0.512 0.101 RESID 118 (L): 1.767 0.101 -1.450 -1.360 0.278 0.332 RESID 119 (N): -0.322 0.178 -1.129 -1.647 0.558 0.002 RESID 120 (S): 1.063 0.116 ----- -0.317 -0.064 0.640 RESID 123 (P): ----- ----- 0.794 0.507 -0.298 ----- RESID 124 (S): -2.054 0.693 -0.470 -0.115 -0.448 0.344 RESID 125 (D): -2.830 0.011 -1.412 -0.753 -0.463 -0.265 RESID 126 (A): -1.697 0.262 -0.036 -1.480 -0.011 -0.247 RESID 127 (S): 0.753 0.046 -0.398 0.078 0.212 0.371 RESID 128 (A): 2.177 0.379 0.905 -0.335 2.172 0.520 RESID 129 (T): 0.307 -0.007 0.103 0.621 -0.059 0.671 RESID 130 (R): 1.907 0.048 -0.129 -0.493 0.452 -0.080 DATA CS_STAT_INFO N RMS: 1.657 ppm Count: 53 Average Difference: -0.636 +/- 1.545 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 48 Average Difference: -0.128 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 52 Average Difference: 0.154 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 49 Average Difference: 0.421 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 48 Average Difference: -0.317 +/- 0.534 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 53 Average Difference: -0.281 +/- 0.321 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 122.028 0.768 RESID -2 (L): HA 4.345 4.345 4.447 -0.102 RESID -2 (L): C 178.154 178.154 177.113 1.041 RESID -2 (L): CA 55.592 55.592 54.784 0.808 RESID -2 (L): CB 42.228 42.228 42.349 -0.121 RESID -2 (L): H 8.704 8.704 8.338 0.366 RESID -1 (G): N 110.002 110.002 112.652 -2.650 RESID -1 (G): C 174.468 174.468 174.368 0.100 RESID -1 (G): CA 45.323 45.323 44.790 0.533 RESID -1 (G): H 8.548 8.548 8.620 -0.072 RESID 75 (K): N 123.250 123.250 121.537 1.713 RESID 75 (K): HA 4.303 4.303 4.317 -0.014 RESID 75 (K): C 176.826 176.826 176.814 0.012 RESID 75 (K): CA 56.381 56.381 56.372 0.009 RESID 75 (K): CB 32.874 32.874 33.119 -0.245 RESID 75 (K): H 8.447 8.447 8.277 0.170 RESID 76 (I): N 123.138 123.138 122.971 0.167 RESID 76 (I): HA 4.092 4.092 4.041 0.051 RESID 76 (I): C 176.311 176.311 176.435 -0.124 RESID 76 (I): CA 61.588 61.588 60.997 0.591 RESID 76 (I): CB 38.569 38.569 38.132 0.438 RESID 76 (I): H 8.315 8.315 8.096 0.219 RESID 77 (A): N 127.035 127.035 130.478 -3.443 RESID 77 (A): HA 4.258 4.258 4.229 0.029 RESID 77 (A): C 177.642 177.642 177.152 0.490 RESID 77 (A): CA 52.835 52.835 51.742 1.093 RESID 77 (A): CB 19.100 19.100 19.426 -0.326 RESID 77 (A): H 8.446 8.446 8.161 0.285 RESID 78 (Q): N 119.150 119.150 121.442 -2.292 RESID 78 (Q): HA 4.313 4.313 4.243 0.070 RESID 78 (Q): C 176.025 176.025 175.831 0.194 RESID 78 (Q): CA 55.721 55.721 55.969 -0.248 RESID 78 (Q): CB 29.531 29.531 29.509 0.023 RESID 78 (Q): H 8.323 8.323 8.373 -0.050 RESID 79 (M): N 122.456 122.456 123.395 -0.939 RESID 79 (M): HA 4.619 4.619 4.352 0.267 RESID 79 (M): C 177.080 177.080 177.258 -0.178 RESID 79 (M): CA 56.021 56.021 55.561 0.460 RESID 79 (M): CB 34.723 34.723 33.229 1.494 RESID 79 (M): H 8.410 8.410 8.410 0.000 RESID 80 (T): N 115.145 115.145 115.481 -0.336 RESID 80 (T): HA 4.390 4.390 4.475 -0.085 RESID 80 (T): C 175.463 175.463 175.221 0.242 RESID 80 (T): CA 61.546 61.546 61.185 0.361 RESID 80 (T): CB 70.845 70.845 70.605 0.240 RESID 80 (T): H 8.915 8.915 8.559 0.356 RESID 81 (E): N 122.254 122.254 123.004 -0.750 RESID 81 (E): HA 4.007 4.007 3.958 0.049 RESID 81 (E): C 178.734 178.734 178.822 -0.088 RESID 81 (E): CA 59.798 59.798 60.144 -0.346 RESID 81 (E): CB 29.394 29.394 29.623 -0.230 RESID 81 (E): H 9.076 9.076 8.956 0.120 RESID 82 (E): N 119.436 119.436 119.246 0.190 RESID 82 (E): HA 4.123 4.123 4.156 -0.033 RESID 82 (E): C 179.545 179.545 178.699 0.846 RESID 82 (E): CA 59.825 59.825 59.087 0.738 RESID 82 (E): CB 29.268 29.268 29.134 0.134 RESID 82 (E): H 8.839 8.839 8.574 0.265 RESID 83 (E): N 121.597 121.597 119.747 1.850 RESID 83 (E): HA 4.102 4.102 3.977 0.125 RESID 83 (E): C 179.440 179.440 178.640 0.800 RESID 83 (E): CA 58.903 58.903 59.334 -0.431 RESID 83 (E): CB 30.027 30.027 29.612 0.415 RESID 83 (E): H 8.029 8.029 7.782 0.247 RESID 84 (Q): N 120.565 120.565 119.506 1.059 RESID 84 (Q): HA 4.029 4.029 4.063 -0.034 RESID 84 (Q): C 178.689 178.689 178.198 0.491 RESID 84 (Q): CA 59.019 59.019 58.880 0.139 RESID 84 (Q): CB 28.613 28.613 28.677 -0.064 RESID 84 (Q): H 8.575 8.575 8.105 0.470 RESID 85 (F): N 121.525 121.525 120.428 1.097 RESID 85 (F): HA 4.229 4.229 4.120 0.109 RESID 85 (F): C 177.713 177.713 176.863 0.850 RESID 85 (F): CA 60.323 60.323 60.807 -0.484 RESID 85 (F): CB 38.720 38.720 38.898 -0.178 RESID 85 (F): H 8.483 8.483 8.223 0.260 RESID 86 (A): N 121.849 121.849 122.393 -0.544 RESID 86 (A): HA 4.144 4.144 3.920 0.224 RESID 86 (A): C 180.283 180.283 179.636 0.647 RESID 86 (A): CA 54.695 54.695 55.104 -0.409 RESID 86 (A): CB 18.212 18.212 18.197 0.015 RESID 86 (A): H 8.072 8.072 8.383 -0.311 RESID 87 (L): N 120.459 120.459 119.077 1.382 RESID 87 (L): HA 4.218 4.218 3.994 0.224 RESID 87 (L): C 178.387 178.387 179.102 -0.715 RESID 87 (L): CA 57.257 57.257 57.444 -0.187 RESID 87 (L): CB 41.875 41.875 40.795 1.080 RESID 87 (L): H 8.010 8.010 8.134 -0.124 RESID 88 (A): N 122.123 122.123 122.029 0.094 RESID 88 (A): HA 4.134 4.134 3.974 0.160 RESID 88 (A): C 180.241 180.241 179.906 0.335 RESID 88 (A): CA 54.492 54.492 54.836 -0.344 RESID 88 (A): CB 17.859 17.859 18.300 -0.441 RESID 88 (A): H 7.981 7.981 7.695 0.286 RESID 89 (L): N 119.923 119.923 118.668 1.255 RESID 89 (L): HA 4.134 4.134 3.768 0.366 RESID 89 (L): C 178.981 178.981 178.838 0.143 RESID 89 (L): CA 57.004 57.004 57.570 -0.566 RESID 89 (L): CB 41.945 41.945 41.353 0.592 RESID 89 (L): H 7.897 7.897 7.537 0.360 RESID 90 (K): N 120.679 120.679 120.089 0.590 RESID 90 (K): HA 4.176 4.176 3.955 0.221 RESID 90 (K): C 178.799 178.799 178.862 -0.063 RESID 90 (K): CA 58.199 58.199 59.038 -0.839 RESID 90 (K): CB 32.443 32.443 32.068 0.375 RESID 90 (K): H 7.913 7.913 7.686 0.227 RESID 91 (M): N 118.958 118.958 118.630 0.328 RESID 91 (M): HA 4.366 4.366 4.084 0.282 RESID 91 (M): C 177.925 177.925 178.563 -0.638 RESID 91 (M): CA 57.121 57.121 59.294 -2.173 RESID 91 (M): CB 32.242 32.242 32.523 -0.280 RESID 91 (M): H 8.392 8.392 7.917 0.475 RESID 92 (S): N 116.458 116.458 115.817 0.641 RESID 92 (S): HA 4.376 4.376 4.204 0.172 RESID 92 (S): C 175.910 175.910 177.149 -1.239 RESID 92 (S): CA 60.139 60.139 61.611 -1.472 RESID 92 (S): CB 63.292 63.292 62.610 0.682 RESID 92 (S): H 8.268 8.268 7.819 0.449 RESID 93 (E): N 122.379 122.379 121.717 0.662 RESID 93 (E): HA 4.208 4.208 4.001 0.207 RESID 93 (E): CA 57.993 57.993 59.374 -1.381 RESID 93 (E): CB 29.786 29.786 29.113 0.673 RESID 93 (E): H 8.255 8.255 8.263 -0.008 RESID 94 (Q): C 177.043 177.043 178.697 -1.654 RESID 94 (Q): CA 57.109 57.109 58.399 -1.290 RESID 94 (Q): CB 28.971 28.971 28.451 0.520 RESID 95 (E): N 121.162 121.162 119.350 1.812 RESID 95 (E): HA 4.166 4.166 4.139 0.027 RESID 95 (E): C 177.150 177.150 179.153 -2.003 RESID 95 (E): CA 57.579 57.579 58.624 -1.045 RESID 95 (E): CB 29.982 29.982 29.650 0.332 RESID 95 (E): H 8.294 8.294 7.766 0.528 RESID 96 (A): N 123.599 123.599 122.620 0.979 RESID 96 (A): HA 4.313 4.313 4.117 0.196 RESID 96 (A): C 178.276 178.276 179.800 -1.524 RESID 96 (A): CA 53.182 53.182 54.710 -1.528 RESID 96 (A): CB 18.685 18.685 18.303 0.382 RESID 96 (A): H 8.209 8.209 8.426 -0.217 RESID 97 (R): N 119.759 119.759 115.874 3.885 RESID 97 (R): HA 4.292 4.292 4.096 0.196 RESID 97 (R): C 176.904 176.904 177.369 -0.465 RESID 97 (R): CA 56.702 56.702 58.095 -1.393 RESID 97 (R): CB 30.870 30.870 29.801 1.069 RESID 97 (R): H 8.123 8.123 7.510 0.613 RESID 98 (E): N 121.995 121.995 115.961 6.034 RESID 98 (E): HA 4.260 4.260 4.353 -0.093 RESID 98 (E): C 176.939 176.939 176.675 0.264 RESID 98 (E): CA 56.950 56.950 55.698 1.252 RESID 98 (E): CB 30.051 30.051 30.124 -0.073 RESID 98 (E): H 8.382 8.382 7.697 0.685 RESID 99 (V): N 121.412 121.412 121.516 -0.104 RESID 99 (V): HA 4.071 4.071 3.994 0.077 RESID 99 (V): C 176.276 176.276 175.764 0.512 RESID 99 (V): CA 62.936 62.936 62.166 0.770 RESID 99 (V): CB 32.750 32.750 32.322 0.428 RESID 99 (V): H 8.269 8.269 7.490 0.779 RESID 100 (N): N 122.455 122.455 124.559 -2.104 RESID 100 (N): HA 4.819 4.819 4.524 0.295 RESID 100 (N): C 175.671 175.671 176.485 -0.814 RESID 100 (N): CA 53.425 53.425 54.128 -0.703 RESID 100 (N): CB 39.040 39.040 39.293 -0.253 RESID 100 (N): H 8.642 8.642 8.496 0.146 RESID 101 (S): N 117.265 117.265 116.311 0.954 RESID 101 (S): HA 4.408 4.408 4.077 0.331 RESID 101 (S): C 175.147 175.147 176.012 -0.865 RESID 101 (S): CA 59.187 59.187 62.015 -2.828 RESID 101 (S): CB 63.672 63.672 63.155 0.517 RESID 101 (S): H 8.548 8.548 8.696 -0.148 RESID 102 (Q): N 122.686 122.686 118.578 4.108 RESID 102 (Q): HA 4.292 4.292 4.158 0.134 RESID 102 (Q): C 177.127 177.127 178.190 -1.063 RESID 102 (Q): CA 57.385 57.385 58.548 -1.163 RESID 102 (Q): CB 28.800 28.800 27.806 0.994 RESID 102 (Q): H 8.596 8.596 8.554 0.042 RESID 103 (E): N 121.071 121.071 121.560 -0.489 RESID 103 (E): HA 4.176 4.176 4.079 0.097 RESID 103 (E): C 178.080 178.080 178.749 -0.669 RESID 103 (E): CA 58.301 58.301 59.198 -0.897 RESID 103 (E): CB 29.701 29.701 28.969 0.732 RESID 103 (E): H 8.502 8.502 8.569 -0.067 RESID 104 (E): N 121.073 121.073 120.022 1.051 RESID 104 (E): C 178.186 178.186 178.713 -0.527 RESID 104 (E): H 8.389 8.389 8.679 -0.290 RESID 105 (E): N 121.561 121.561 120.908 0.653 RESID 105 (E): C 178.380 178.380 178.708 -0.328 RESID 105 (E): H 8.454 8.454 7.979 0.475 RESID 106 (E): N 120.852 120.852 119.447 1.405 RESID 106 (E): C 178.758 178.758 178.860 -0.102 RESID 106 (E): H 8.473 8.473 7.630 0.843 RESID 107 (E): N 120.445 120.445 120.448 -0.003 RESID 107 (E): C 178.661 178.661 178.527 0.134 RESID 107 (E): H 8.396 8.396 8.577 -0.181 RESID 108 (E): N 121.089 121.089 120.422 0.667 RESID 108 (E): C 178.454 178.454 178.996 -0.542 RESID 108 (E): H 8.139 8.139 8.434 -0.295 RESID 109 (L): N 120.552 120.552 119.772 0.780 RESID 109 (L): HA 4.113 4.113 4.033 0.080 RESID 109 (L): C 180.104 180.104 179.331 0.773 RESID 109 (L): CA 57.910 57.910 57.549 0.361 RESID 109 (L): CB 41.691 41.691 41.889 -0.198 RESID 109 (L): H 8.097 8.097 7.755 0.342 RESID 110 (L): N 121.275 121.275 120.259 1.016 RESID 110 (L): HA 4.239 4.239 3.985 0.254 RESID 110 (L): CA 57.495 57.495 57.919 -0.424 RESID 110 (L): CB 41.656 41.656 41.614 0.042 RESID 110 (L): H 7.964 7.964 8.062 -0.098 RESID 112 (K): N 120.602 120.602 119.157 1.445 RESID 112 (K): C 177.904 177.904 178.819 -0.915 RESID 112 (K): H 8.279 8.279 7.946 0.333 RESID 113 (A): N 122.972 122.972 122.844 0.128 RESID 113 (A): HA 4.282 4.282 4.099 0.183 RESID 113 (A): C 180.557 180.557 180.026 0.531 RESID 113 (A): CA 54.476 54.476 55.176 -0.700 RESID 113 (A): CB 18.266 18.266 18.117 0.149 RESID 113 (A): H 7.992 7.992 7.713 0.279 RESID 114 (I): N 120.299 120.299 119.493 0.806 RESID 114 (I): HA 3.849 3.849 3.887 -0.038 RESID 114 (I): C 178.314 178.314 178.849 -0.535 RESID 114 (I): CA 63.783 63.783 62.656 1.127 RESID 114 (I): CB 38.331 38.331 36.382 1.949 RESID 114 (I): H 8.231 8.231 7.704 0.527 RESID 115 (A): N 124.227 124.227 123.010 1.217 RESID 115 (A): HA 4.208 4.208 4.041 0.167 RESID 115 (A): C 179.824 179.824 179.863 -0.039 RESID 115 (A): CA 54.557 54.557 55.666 -1.109 RESID 115 (A): CB 18.281 18.281 18.251 0.030 RESID 115 (A): H 8.087 8.087 8.338 -0.251 RESID 116 (E): N 118.344 118.344 118.150 0.194 RESID 116 (E): HA 4.208 4.208 4.030 0.178 RESID 116 (E): C 178.142 178.142 179.377 -1.235 RESID 116 (E): CA 57.988 57.988 59.092 -1.104 RESID 116 (E): CB 29.653 29.653 29.242 0.411 RESID 116 (E): H 8.322 8.322 8.548 -0.226 RESID 117 (S): N 115.778 115.778 115.866 -0.088 RESID 117 (S): HA 4.380 4.380 4.286 0.094 RESID 117 (S): C 175.595 175.595 176.701 -1.106 RESID 117 (S): CA 59.926 59.926 61.400 -1.474 RESID 117 (S): CB 63.351 63.351 62.787 0.564 RESID 117 (S): H 8.050 8.050 8.198 -0.148 RESID 118 (L): N 122.792 122.792 121.683 1.109 RESID 118 (L): HA 4.282 4.282 4.105 0.177 RESID 118 (L): C 177.998 177.998 178.940 -0.942 RESID 118 (L): CA 56.141 56.141 57.592 -1.451 RESID 118 (L): CB 42.074 42.074 41.425 0.649 RESID 118 (L): H 7.984 7.984 8.069 -0.085 RESID 119 (N): N 118.030 118.030 115.942 2.088 RESID 119 (N): HA 4.703 4.703 4.513 0.190 RESID 119 (N): C 175.640 175.640 175.988 -0.348 RESID 119 (N): CA 53.761 53.761 55.334 -1.573 RESID 119 (N): CB 38.823 38.823 39.365 -0.542 RESID 119 (N): H 8.199 8.199 7.984 0.215 RESID 120 (S): N 115.677 115.677 113.747 1.930 RESID 120 (S): HA 4.473 4.473 4.465 0.008 RESID 120 (S): CA 58.803 58.803 59.130 -0.327 RESID 120 (S): CB 63.708 63.708 63.645 0.063 RESID 120 (S): H 8.200 8.200 7.849 0.351 RESID 123 (P): C 177.186 177.186 177.398 -0.212 RESID 123 (P): CA 63.358 63.358 62.580 0.778 RESID 123 (P): CB 32.163 32.163 32.111 0.052 RESID 124 (S): N 116.200 116.200 117.689 -1.489 RESID 124 (S): HA 4.990 4.990 4.327 0.663 RESID 124 (S): C 174.548 174.548 174.632 -0.084 RESID 124 (S): CA 58.600 58.600 58.530 0.070 RESID 124 (S): CB 63.727 63.727 63.817 -0.090 RESID 124 (S): H 8.596 8.596 8.336 0.260 RESID 125 (D): N 122.649 122.649 125.807 -3.158 RESID 125 (D): HA 4.608 4.608 4.583 0.025 RESID 125 (D): C 176.378 176.378 177.417 -1.039 RESID 125 (D): CA 54.247 54.247 55.203 -0.956 RESID 125 (D): CB 41.080 41.080 41.808 -0.728 RESID 125 (D): H 8.427 8.427 8.667 -0.240 RESID 126 (A): N 124.975 124.975 126.835 -1.860 RESID 126 (A): HA 4.303 4.303 4.114 0.189 RESID 126 (A): C 178.138 178.138 178.470 -0.332 RESID 126 (A): CA 53.067 53.067 54.245 -1.178 RESID 126 (A): CB 18.919 18.919 18.808 0.111 RESID 126 (A): H 8.401 8.401 8.575 -0.174 RESID 127 (S): N 114.892 114.892 113.678 1.214 RESID 127 (S): HA 4.380 4.380 4.346 0.034 RESID 127 (S): C 174.582 174.582 174.861 -0.279 RESID 127 (S): CA 58.826 58.826 58.368 0.458 RESID 127 (S): CB 63.662 63.662 63.394 0.268 RESID 127 (S): H 8.403 8.403 7.965 0.438 RESID 128 (A): N 125.815 125.815 120.486 5.329 RESID 128 (A): HA 4.389 4.389 4.043 0.346 RESID 128 (A): C 177.957 177.957 176.343 1.614 RESID 128 (A): CA 52.712 52.712 53.296 -0.584 RESID 128 (A): CB 19.244 19.244 17.364 1.880 RESID 128 (A): H 8.266 8.266 7.940 0.326 RESID 129 (T): N 113.766 113.766 109.867 3.899 RESID 129 (T): HA 4.310 4.310 4.288 0.022 RESID 129 (T): C 174.414 174.414 174.322 0.092 RESID 129 (T): CA 62.010 62.010 61.138 0.872 RESID 129 (T): CB 69.748 69.748 69.623 0.125 RESID 129 (T): H 8.200 8.200 7.690 0.510 RESID 130 (R): N 124.611 124.611 122.593 2.018 RESID 130 (R): HA 4.450 4.450 4.379 0.071 RESID 130 (R): C 175.443 175.443 176.610 -1.167 RESID 130 (R): CA 55.979 55.979 56.243 -0.264 RESID 130 (R): CB 30.903 30.903 30.902 0.000 RESID 130 (R): H 8.457 8.457 8.496 -0.039 N HA C CA CB H RESID -1 (G): -2.650 ----- 0.100 0.533 ----- -0.072 RESID 75 (K): 1.713 -0.014 0.012 0.009 -0.245 0.170 RESID 76 (I): 0.167 0.051 -0.124 0.591 0.438 0.219 RESID 77 (A): -3.443 0.029 0.490 1.093 -0.326 0.285 RESID 78 (Q): -2.292 0.070 0.194 -0.248 0.023 -0.050 RESID 79 (M): -0.939 0.267 -0.178 0.460 1.494 0.000 RESID 80 (T): -0.336 -0.085 0.242 0.361 0.240 0.356 RESID 81 (E): -0.750 0.049 -0.088 -0.346 -0.230 0.120 RESID 82 (E): 0.190 -0.033 0.846 0.738 0.134 0.265 RESID 83 (E): 1.850 0.125 0.800 -0.431 0.415 0.247 RESID 84 (Q): 1.059 -0.034 0.491 0.139 -0.064 0.470 RESID 85 (F): 1.097 0.109 0.850 -0.484 -0.178 0.260 RESID 86 (A): -0.544 0.224 0.647 -0.409 0.015 -0.311 RESID 87 (L): 1.382 0.224 -0.715 -0.187 1.080 -0.124 RESID 88 (A): 0.094 0.160 0.335 -0.344 -0.441 0.286 RESID 89 (L): 1.255 0.366 0.143 -0.566 0.592 0.360 RESID 90 (K): 0.590 0.221 -0.063 -0.839 0.375 0.227 RESID 91 (M): 0.328 0.282 -0.638 -2.173 -0.280 0.475 RESID 92 (S): 0.641 0.172 -1.239 -1.472 0.682 0.449 RESID 93 (E): 0.662 0.207 ----- -1.381 0.673 -0.008 RESID 94 (Q): ----- ----- -1.654 -1.290 0.520 ----- RESID 95 (E): 1.812 0.027 -2.003 -1.045 0.332 0.528 RESID 96 (A): 0.979 0.196 -1.524 -1.528 0.382 -0.217 RESID 97 (R): 3.885 0.196 -0.465 -1.393 1.069 0.613 RESID 98 (E): 6.034 -0.093 0.264 1.252 -0.073 0.685 RESID 99 (V): -0.104 0.077 0.512 0.770 0.428 0.779 RESID 100 (N): -2.104 0.295 -0.814 -0.703 -0.253 0.146 RESID 101 (S): 0.954 0.331 -0.865 -2.828 0.517 -0.148 RESID 102 (Q): 4.108 0.134 -1.063 -1.163 0.994 0.042 RESID 103 (E): -0.489 0.097 -0.669 -0.897 0.732 -0.067 RESID 104 (E): 1.051 ----- -0.527 ----- ----- -0.290 RESID 105 (E): 0.653 ----- -0.328 ----- ----- 0.475 RESID 106 (E): 1.405 ----- -0.102 ----- ----- 0.843 RESID 107 (E): -0.003 ----- 0.134 ----- ----- -0.181 RESID 108 (E): 0.667 ----- -0.542 ----- ----- -0.295 RESID 109 (L): 0.780 0.080 0.773 0.361 -0.198 0.342 RESID 110 (L): 1.016 0.254 ----- -0.424 0.042 -0.098 RESID 112 (K): 1.445 ----- -0.915 ----- ----- 0.333 RESID 113 (A): 0.128 0.183 0.531 -0.700 0.149 0.279 RESID 114 (I): 0.806 -0.038 -0.535 1.127 1.949 0.527 RESID 115 (A): 1.217 0.167 -0.039 -1.109 0.030 -0.251 RESID 116 (E): 0.194 0.178 -1.235 -1.104 0.411 -0.226 RESID 117 (S): -0.088 0.094 -1.106 -1.474 0.564 -0.148 RESID 118 (L): 1.109 0.177 -0.942 -1.451 0.649 -0.085 RESID 119 (N): 2.088 0.190 -0.348 -1.573 -0.542 0.215 RESID 120 (S): 1.930 0.008 ----- -0.327 0.063 0.351 RESID 123 (P): ----- ----- -0.212 0.778 0.052 ----- RESID 124 (S): -1.489 0.663 -0.084 0.070 -0.090 0.260 RESID 125 (D): -3.158 0.025 -1.039 -0.956 -0.728 -0.240 RESID 126 (A): -1.860 0.189 -0.332 -1.178 0.111 -0.174 RESID 127 (S): 1.214 0.034 -0.279 0.458 0.268 0.438 RESID 128 (A): 5.329 0.346 1.614 -0.584 1.880 0.326 RESID 129 (T): 3.899 0.022 0.092 0.872 0.125 0.510 RESID 130 (R): 2.018 0.071 -1.167 -0.264 0.000 -0.039 DATA CS_STAT_INFO N RMS: 1.954 ppm Count: 53 Average Difference: -0.684 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 48 Average Difference: -0.142 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 52 Average Difference: 0.225 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 49 Average Difference: 0.417 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.625 ppm Count: 48 Average Difference: -0.285 +/- 0.562 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 53 Average Difference: -0.174 +/- 0.299 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 117.507 5.289 RESID -2 (L): HA 4.345 4.345 3.822 0.523 RESID -2 (L): C 178.154 178.154 177.737 0.417 RESID -2 (L): CA 55.592 55.592 55.774 -0.182 RESID -2 (L): CB 42.228 42.228 40.693 1.536 RESID -2 (L): H 8.704 8.704 7.612 1.092 RESID -1 (G): N 110.002 110.002 105.763 4.239 RESID -1 (G): C 174.468 174.468 174.721 -0.253 RESID -1 (G): CA 45.323 45.323 45.018 0.305 RESID -1 (G): H 8.548 8.548 8.548 0.000 RESID 75 (K): N 123.250 123.250 121.702 1.548 RESID 75 (K): HA 4.303 4.303 4.315 -0.012 RESID 75 (K): C 176.826 176.826 176.353 0.473 RESID 75 (K): CA 56.381 56.381 56.056 0.325 RESID 75 (K): CB 32.874 32.874 33.116 -0.242 RESID 75 (K): H 8.447 8.447 8.197 0.249 RESID 76 (I): N 123.138 123.138 122.165 0.973 RESID 76 (I): HA 4.092 4.092 3.958 0.134 RESID 76 (I): C 176.311 176.311 176.438 -0.127 RESID 76 (I): CA 61.588 61.588 61.270 0.318 RESID 76 (I): CB 38.569 38.569 38.029 0.540 RESID 76 (I): H 8.315 8.315 8.128 0.187 RESID 77 (A): N 127.035 127.035 129.994 -2.959 RESID 77 (A): HA 4.258 4.258 4.203 0.055 RESID 77 (A): C 177.642 177.642 177.058 0.584 RESID 77 (A): CA 52.835 52.835 51.754 1.081 RESID 77 (A): CB 19.100 19.100 19.375 -0.275 RESID 77 (A): H 8.446 8.446 8.085 0.361 RESID 78 (Q): N 119.150 119.150 121.120 -1.970 RESID 78 (Q): HA 4.313 4.313 4.253 0.060 RESID 78 (Q): C 176.025 176.025 176.100 -0.075 RESID 78 (Q): CA 55.721 55.721 56.048 -0.327 RESID 78 (Q): CB 29.531 29.531 29.238 0.293 RESID 78 (Q): H 8.323 8.323 8.404 -0.081 RESID 79 (M): N 122.456 122.456 123.142 -0.686 RESID 79 (M): HA 4.619 4.619 4.559 0.060 RESID 79 (M): C 177.080 177.080 176.392 0.688 RESID 79 (M): CA 56.021 56.021 55.167 0.854 RESID 79 (M): CB 34.723 34.723 33.601 1.122 RESID 79 (M): H 8.410 8.410 8.233 0.177 RESID 80 (T): N 115.145 115.145 113.891 1.254 RESID 80 (T): HA 4.390 4.390 4.372 0.018 RESID 80 (T): C 175.463 175.463 175.409 0.054 RESID 80 (T): CA 61.546 61.546 61.015 0.531 RESID 80 (T): CB 70.845 70.845 70.282 0.563 RESID 80 (T): H 8.915 8.915 8.017 0.898 RESID 81 (E): N 122.254 122.254 122.952 -0.698 RESID 81 (E): HA 4.007 4.007 4.002 0.005 RESID 81 (E): C 178.734 178.734 178.782 -0.048 RESID 81 (E): CA 59.798 59.798 59.899 -0.101 RESID 81 (E): CB 29.394 29.394 29.442 -0.048 RESID 81 (E): H 9.076 9.076 8.934 0.142 RESID 82 (E): N 119.436 119.436 118.648 0.788 RESID 82 (E): HA 4.123 4.123 4.079 0.044 RESID 82 (E): C 179.545 179.545 178.972 0.573 RESID 82 (E): CA 59.825 59.825 59.559 0.266 RESID 82 (E): CB 29.268 29.268 29.140 0.128 RESID 82 (E): H 8.839 8.839 8.679 0.160 RESID 83 (E): N 121.597 121.597 119.653 1.944 RESID 83 (E): HA 4.102 4.102 4.062 0.040 RESID 83 (E): C 179.440 179.440 178.728 0.712 RESID 83 (E): CA 58.903 58.903 59.340 -0.437 RESID 83 (E): CB 30.027 30.027 29.623 0.404 RESID 83 (E): H 8.029 8.029 7.764 0.265 RESID 84 (Q): N 120.565 120.565 119.437 1.128 RESID 84 (Q): HA 4.029 4.029 4.069 -0.040 RESID 84 (Q): C 178.689 178.689 178.276 0.413 RESID 84 (Q): CA 59.019 59.019 58.912 0.107 RESID 84 (Q): CB 28.613 28.613 28.591 0.022 RESID 84 (Q): H 8.575 8.575 8.055 0.520 RESID 85 (F): N 121.525 121.525 120.856 0.669 RESID 85 (F): HA 4.229 4.229 4.098 0.131 RESID 85 (F): C 177.713 177.713 176.846 0.867 RESID 85 (F): CA 60.323 60.323 61.335 -1.012 RESID 85 (F): CB 38.720 38.720 38.993 -0.273 RESID 85 (F): H 8.483 8.483 8.348 0.135 RESID 86 (A): N 121.849 121.849 122.131 -0.282 RESID 86 (A): HA 4.144 4.144 3.946 0.198 RESID 86 (A): C 180.283 180.283 179.416 0.867 RESID 86 (A): CA 54.695 54.695 55.081 -0.386 RESID 86 (A): CB 18.212 18.212 18.163 0.049 RESID 86 (A): H 8.072 8.072 8.260 -0.188 RESID 87 (L): N 120.459 120.459 119.586 0.873 RESID 87 (L): HA 4.218 4.218 4.019 0.199 RESID 87 (L): C 178.387 178.387 178.803 -0.416 RESID 87 (L): CA 57.257 57.257 57.210 0.047 RESID 87 (L): CB 41.875 41.875 40.789 1.086 RESID 87 (L): H 8.010 8.010 7.936 0.074 RESID 88 (A): N 122.123 122.123 121.961 0.162 RESID 88 (A): HA 4.134 4.134 3.936 0.198 RESID 88 (A): C 180.241 180.241 179.630 0.611 RESID 88 (A): CA 54.492 54.492 54.870 -0.378 RESID 88 (A): CB 17.859 17.859 18.216 -0.357 RESID 88 (A): H 7.981 7.981 7.792 0.189 RESID 89 (L): N 119.923 119.923 118.833 1.090 RESID 89 (L): HA 4.134 4.134 3.789 0.345 RESID 89 (L): C 178.981 178.981 179.033 -0.052 RESID 89 (L): CA 57.004 57.004 58.102 -1.098 RESID 89 (L): CB 41.945 41.945 41.393 0.552 RESID 89 (L): H 7.897 7.897 7.520 0.377 RESID 90 (K): N 120.679 120.679 119.744 0.935 RESID 90 (K): HA 4.176 4.176 3.987 0.189 RESID 90 (K): C 178.799 178.799 179.313 -0.514 RESID 90 (K): CA 58.199 58.199 59.513 -1.313 RESID 90 (K): CB 32.443 32.443 32.363 0.080 RESID 90 (K): H 7.913 7.913 7.695 0.218 RESID 91 (M): N 118.958 118.958 119.045 -0.087 RESID 91 (M): HA 4.366 4.366 4.091 0.275 RESID 91 (M): C 177.925 177.925 178.477 -0.552 RESID 91 (M): CA 57.121 57.121 59.119 -1.998 RESID 91 (M): CB 32.242 32.242 32.622 -0.380 RESID 91 (M): H 8.392 8.392 8.021 0.371 RESID 92 (S): N 116.458 116.458 116.030 0.428 RESID 92 (S): HA 4.376 4.376 4.178 0.198 RESID 92 (S): C 175.910 175.910 177.005 -1.095 RESID 92 (S): CA 60.139 60.139 61.804 -1.665 RESID 92 (S): CB 63.292 63.292 62.634 0.658 RESID 92 (S): H 8.268 8.268 8.230 0.038 RESID 93 (E): N 122.379 122.379 122.817 -0.438 RESID 93 (E): HA 4.208 4.208 3.888 0.320 RESID 93 (E): CA 57.993 57.993 59.611 -1.618 RESID 93 (E): CB 29.786 29.786 29.363 0.423 RESID 93 (E): H 8.255 8.255 8.263 -0.008 RESID 94 (Q): C 177.043 177.043 178.949 -1.906 RESID 94 (Q): CA 57.109 57.109 58.532 -1.423 RESID 94 (Q): CB 28.971 28.971 28.415 0.556 RESID 95 (E): N 121.162 121.162 119.454 1.708 RESID 95 (E): HA 4.166 4.166 4.052 0.114 RESID 95 (E): C 177.150 177.150 178.913 -1.763 RESID 95 (E): CA 57.579 57.579 58.803 -1.224 RESID 95 (E): CB 29.982 29.982 29.478 0.504 RESID 95 (E): H 8.294 8.294 7.865 0.429 RESID 96 (A): N 123.599 123.599 121.923 1.676 RESID 96 (A): HA 4.313 4.313 4.124 0.189 RESID 96 (A): C 178.276 178.276 179.699 -1.423 RESID 96 (A): CA 53.182 53.182 54.629 -1.446 RESID 96 (A): CB 18.685 18.685 18.537 0.148 RESID 96 (A): H 8.209 8.209 8.117 0.092 RESID 97 (R): N 119.759 119.759 115.555 4.204 RESID 97 (R): HA 4.292 4.292 4.100 0.192 RESID 97 (R): C 176.904 176.904 177.583 -0.679 RESID 97 (R): CA 56.702 56.702 58.518 -1.816 RESID 97 (R): CB 30.870 30.870 30.315 0.555 RESID 97 (R): H 8.123 8.123 7.583 0.540 RESID 98 (E): N 121.995 121.995 116.288 5.707 RESID 98 (E): HA 4.260 4.260 4.248 0.012 RESID 98 (E): C 176.939 176.939 176.491 0.448 RESID 98 (E): CA 56.950 56.950 56.407 0.543 RESID 98 (E): CB 30.051 30.051 30.212 -0.161 RESID 98 (E): H 8.382 8.382 7.673 0.709 RESID 99 (V): N 121.412 121.412 118.795 2.617 RESID 99 (V): HA 4.071 4.071 3.991 0.080 RESID 99 (V): C 176.276 176.276 175.856 0.420 RESID 99 (V): CA 62.936 62.936 62.116 0.820 RESID 99 (V): CB 32.750 32.750 32.474 0.277 RESID 99 (V): H 8.269 8.269 7.092 1.177 RESID 100 (N): N 122.455 122.455 123.971 -1.516 RESID 100 (N): HA 4.819 4.819 4.545 0.274 RESID 100 (N): C 175.671 175.671 176.439 -0.768 RESID 100 (N): CA 53.425 53.425 54.185 -0.760 RESID 100 (N): CB 39.040 39.040 39.943 -0.903 RESID 100 (N): H 8.642 8.642 8.445 0.197 RESID 101 (S): N 117.265 117.265 119.231 -1.966 RESID 101 (S): HA 4.408 4.408 4.105 0.303 RESID 101 (S): C 175.147 175.147 176.587 -1.440 RESID 101 (S): CA 59.187 59.187 62.373 -3.187 RESID 101 (S): CB 63.672 63.672 63.299 0.373 RESID 101 (S): H 8.548 8.548 8.680 -0.132 RESID 102 (Q): N 122.686 122.686 119.477 3.209 RESID 102 (Q): HA 4.292 4.292 4.088 0.204 RESID 102 (Q): C 177.127 177.127 178.448 -1.321 RESID 102 (Q): CA 57.385 57.385 59.153 -1.768 RESID 102 (Q): CB 28.800 28.800 28.951 -0.152 RESID 102 (Q): H 8.596 8.596 8.554 0.042 RESID 103 (E): N 121.071 121.071 119.192 1.879 RESID 103 (E): HA 4.176 4.176 4.024 0.152 RESID 103 (E): C 178.080 178.080 178.913 -0.833 RESID 103 (E): CA 58.301 58.301 59.252 -0.951 RESID 103 (E): CB 29.701 29.701 29.167 0.534 RESID 103 (E): H 8.502 8.502 8.087 0.415 RESID 104 (E): N 121.073 121.073 120.385 0.688 RESID 104 (E): C 178.186 178.186 178.915 -0.729 RESID 104 (E): H 8.389 8.389 8.642 -0.253 RESID 105 (E): N 121.561 121.561 119.058 2.503 RESID 105 (E): C 178.380 178.380 179.196 -0.816 RESID 105 (E): H 8.454 8.454 7.987 0.467 RESID 106 (E): N 120.852 120.852 118.787 2.065 RESID 106 (E): C 178.758 178.758 179.252 -0.494 RESID 106 (E): H 8.473 8.473 7.668 0.805 RESID 107 (E): N 120.445 120.445 119.834 0.611 RESID 107 (E): C 178.661 178.661 179.073 -0.412 RESID 107 (E): H 8.396 8.396 8.048 0.348 RESID 108 (E): N 121.089 121.089 120.232 0.857 RESID 108 (E): C 178.454 178.454 179.013 -0.559 RESID 108 (E): H 8.139 8.139 7.774 0.365 RESID 109 (L): N 120.552 120.552 119.763 0.789 RESID 109 (L): HA 4.113 4.113 4.152 -0.039 RESID 109 (L): C 180.104 180.104 179.362 0.742 RESID 109 (L): CA 57.910 57.910 57.564 0.346 RESID 109 (L): CB 41.691 41.691 41.149 0.542 RESID 109 (L): H 8.097 8.097 7.701 0.396 RESID 110 (L): N 121.275 121.275 120.935 0.340 RESID 110 (L): HA 4.239 4.239 3.965 0.274 RESID 110 (L): CA 57.495 57.495 58.113 -0.618 RESID 110 (L): CB 41.656 41.656 41.711 -0.055 RESID 110 (L): H 7.964 7.964 8.265 -0.301 RESID 112 (K): N 120.602 120.602 120.496 0.106 RESID 112 (K): C 177.904 177.904 178.623 -0.719 RESID 112 (K): H 8.279 8.279 8.052 0.227 RESID 113 (A): N 122.972 122.972 122.343 0.629 RESID 113 (A): HA 4.282 4.282 4.302 -0.020 RESID 113 (A): C 180.557 180.557 180.012 0.545 RESID 113 (A): CA 54.476 54.476 54.895 -0.419 RESID 113 (A): CB 18.266 18.266 18.400 -0.134 RESID 113 (A): H 7.992 7.992 7.928 0.064 RESID 114 (I): N 120.299 120.299 118.757 1.542 RESID 114 (I): HA 3.849 3.849 3.719 0.130 RESID 114 (I): C 178.314 178.314 178.132 0.182 RESID 114 (I): CA 63.783 63.783 63.807 -0.024 RESID 114 (I): CB 38.331 38.331 36.953 1.378 RESID 114 (I): H 8.231 8.231 7.658 0.573 RESID 115 (A): N 124.227 124.227 122.618 1.609 RESID 115 (A): HA 4.208 4.208 3.960 0.248 RESID 115 (A): C 179.824 179.824 179.497 0.327 RESID 115 (A): CA 54.557 54.557 55.413 -0.855 RESID 115 (A): CB 18.281 18.281 18.233 0.048 RESID 115 (A): H 8.087 8.087 8.353 -0.266 RESID 116 (E): N 118.344 118.344 118.808 -0.464 RESID 116 (E): HA 4.208 4.208 3.920 0.288 RESID 116 (E): C 178.142 178.142 179.297 -1.155 RESID 116 (E): CA 57.988 57.988 59.313 -1.325 RESID 116 (E): CB 29.653 29.653 29.551 0.102 RESID 116 (E): H 8.322 8.322 8.357 -0.035 RESID 117 (S): N 115.778 115.778 116.178 -0.400 RESID 117 (S): HA 4.380 4.380 4.223 0.157 RESID 117 (S): C 175.595 175.595 177.098 -1.503 RESID 117 (S): CA 59.926 59.926 61.864 -1.938 RESID 117 (S): CB 63.351 63.351 63.310 0.041 RESID 117 (S): H 8.050 8.050 7.911 0.139 RESID 118 (L): N 122.792 122.792 123.139 -0.347 RESID 118 (L): HA 4.282 4.282 4.083 0.199 RESID 118 (L): C 177.998 177.998 179.150 -1.152 RESID 118 (L): CA 56.141 56.141 57.452 -1.311 RESID 118 (L): CB 42.074 42.074 41.739 0.335 RESID 118 (L): H 7.984 7.984 8.040 -0.056 RESID 119 (N): N 118.030 118.030 117.232 0.798 RESID 119 (N): HA 4.703 4.703 4.569 0.134 RESID 119 (N): C 175.640 175.640 176.449 -0.809 RESID 119 (N): CA 53.761 53.761 55.129 -1.368 RESID 119 (N): CB 38.823 38.823 38.196 0.627 RESID 119 (N): H 8.199 8.199 8.244 -0.045 RESID 120 (S): N 115.677 115.677 112.438 3.239 RESID 120 (S): HA 4.473 4.473 4.459 0.014 RESID 120 (S): CA 58.803 58.803 58.795 0.008 RESID 120 (S): CB 63.708 63.708 63.146 0.562 RESID 120 (S): H 8.200 8.200 7.766 0.434 RESID 123 (P): C 177.186 177.186 175.871 1.315 RESID 123 (P): CA 63.358 63.358 62.972 0.386 RESID 123 (P): CB 32.163 32.163 31.968 0.195 RESID 124 (S): N 116.200 116.200 117.749 -1.549 RESID 124 (S): HA 4.990 4.990 4.320 0.670 RESID 124 (S): C 174.548 174.548 174.440 0.108 RESID 124 (S): CA 58.600 58.600 58.277 0.323 RESID 124 (S): CB 63.727 63.727 64.088 -0.361 RESID 124 (S): H 8.596 8.596 8.136 0.460 RESID 125 (D): N 122.649 122.649 121.884 0.765 RESID 125 (D): HA 4.608 4.608 4.591 0.017 RESID 125 (D): C 176.378 176.378 177.497 -1.119 RESID 125 (D): CA 54.247 54.247 54.359 -0.112 RESID 125 (D): CB 41.080 41.080 41.976 -0.896 RESID 125 (D): H 8.427 8.427 8.468 -0.041 RESID 126 (A): N 124.975 124.975 128.550 -3.575 RESID 126 (A): HA 4.303 4.303 4.066 0.237 RESID 126 (A): C 178.138 178.138 178.189 -0.051 RESID 126 (A): CA 53.067 53.067 54.333 -1.266 RESID 126 (A): CB 18.919 18.919 19.003 -0.084 RESID 126 (A): H 8.401 8.401 8.602 -0.201 RESID 127 (S): N 114.892 114.892 113.618 1.274 RESID 127 (S): HA 4.380 4.380 4.297 0.083 RESID 127 (S): C 174.582 174.582 175.452 -0.870 RESID 127 (S): CA 58.826 58.826 59.132 -0.306 RESID 127 (S): CB 63.662 63.662 63.795 -0.134 RESID 127 (S): H 8.403 8.403 8.276 0.127 RESID 128 (A): N 125.815 125.815 121.998 3.817 RESID 128 (A): HA 4.389 4.389 4.025 0.364 RESID 128 (A): C 177.957 177.957 177.184 0.773 RESID 128 (A): CA 52.712 52.712 53.958 -1.246 RESID 128 (A): CB 19.244 19.244 16.936 2.308 RESID 128 (A): H 8.266 8.266 7.871 0.395 RESID 129 (T): N 113.766 113.766 113.631 0.135 RESID 129 (T): HA 4.310 4.310 4.354 -0.044 RESID 129 (T): C 174.414 174.414 174.496 -0.082 RESID 129 (T): CA 62.010 62.010 61.546 0.464 RESID 129 (T): CB 69.748 69.748 70.006 -0.258 RESID 129 (T): H 8.200 8.200 8.037 0.163 RESID 130 (R): N 124.611 124.611 123.630 0.981 RESID 130 (R): HA 4.450 4.450 4.449 0.001 RESID 130 (R): C 175.443 175.443 175.552 -0.109 RESID 130 (R): CA 55.979 55.979 56.501 -0.522 RESID 130 (R): CB 30.903 30.903 31.525 -0.622 RESID 130 (R): H 8.457 8.457 8.538 -0.081 N HA C CA CB H RESID -1 (G): 4.239 ----- -0.253 0.305 ----- 0.000 RESID 75 (K): 1.548 -0.012 0.473 0.325 -0.242 0.249 RESID 76 (I): 0.973 0.134 -0.127 0.318 0.540 0.187 RESID 77 (A): -2.959 0.055 0.584 1.081 -0.275 0.361 RESID 78 (Q): -1.970 0.060 -0.075 -0.327 0.293 -0.081 RESID 79 (M): -0.686 0.060 0.688 0.854 1.122 0.177 RESID 80 (T): 1.254 0.018 0.054 0.531 0.563 0.898 RESID 81 (E): -0.698 0.005 -0.048 -0.101 -0.048 0.142 RESID 82 (E): 0.788 0.044 0.573 0.266 0.128 0.160 RESID 83 (E): 1.944 0.040 0.712 -0.437 0.404 0.265 RESID 84 (Q): 1.128 -0.040 0.413 0.107 0.022 0.520 RESID 85 (F): 0.669 0.131 0.867 -1.012 -0.273 0.135 RESID 86 (A): -0.282 0.198 0.867 -0.386 0.049 -0.188 RESID 87 (L): 0.873 0.199 -0.416 0.047 1.086 0.074 RESID 88 (A): 0.162 0.198 0.611 -0.378 -0.357 0.189 RESID 89 (L): 1.090 0.345 -0.052 -1.098 0.552 0.377 RESID 90 (K): 0.935 0.189 -0.514 -1.313 0.080 0.218 RESID 91 (M): -0.087 0.275 -0.552 -1.998 -0.380 0.371 RESID 92 (S): 0.428 0.198 -1.095 -1.665 0.658 0.038 RESID 93 (E): -0.438 0.320 ----- -1.618 0.423 -0.008 RESID 94 (Q): ----- ----- -1.906 -1.423 0.556 ----- RESID 95 (E): 1.708 0.114 -1.763 -1.224 0.504 0.429 RESID 96 (A): 1.676 0.189 -1.423 -1.446 0.148 0.092 RESID 97 (R): 4.204 0.192 -0.679 -1.816 0.555 0.540 RESID 98 (E): 5.707 0.012 0.448 0.543 -0.161 0.709 RESID 99 (V): 2.617 0.080 0.420 0.820 0.277 1.177 RESID 100 (N): -1.516 0.274 -0.768 -0.760 -0.903 0.197 RESID 101 (S): -1.966 0.303 -1.440 -3.187 0.373 -0.132 RESID 102 (Q): 3.209 0.204 -1.321 -1.768 -0.152 0.042 RESID 103 (E): 1.879 0.152 -0.833 -0.951 0.534 0.415 RESID 104 (E): 0.688 ----- -0.729 ----- ----- -0.253 RESID 105 (E): 2.503 ----- -0.816 ----- ----- 0.467 RESID 106 (E): 2.065 ----- -0.494 ----- ----- 0.805 RESID 107 (E): 0.611 ----- -0.412 ----- ----- 0.348 RESID 108 (E): 0.857 ----- -0.559 ----- ----- 0.365 RESID 109 (L): 0.789 -0.039 0.742 0.346 0.542 0.396 RESID 110 (L): 0.340 0.274 ----- -0.618 -0.055 -0.301 RESID 112 (K): 0.106 ----- -0.719 ----- ----- 0.227 RESID 113 (A): 0.629 -0.020 0.545 -0.419 -0.134 0.064 RESID 114 (I): 1.542 0.130 0.182 -0.024 1.378 0.573 RESID 115 (A): 1.609 0.248 0.327 -0.855 0.048 -0.266 RESID 116 (E): -0.464 0.288 -1.155 -1.325 0.102 -0.035 RESID 117 (S): -0.400 0.157 -1.503 -1.938 0.041 0.139 RESID 118 (L): -0.347 0.199 -1.152 -1.311 0.335 -0.056 RESID 119 (N): 0.798 0.134 -0.809 -1.368 0.627 -0.045 RESID 120 (S): 3.239 0.014 ----- 0.008 0.562 0.434 RESID 123 (P): ----- ----- 1.315 0.386 0.195 ----- RESID 124 (S): -1.549 0.670 0.108 0.323 -0.361 0.460 RESID 125 (D): 0.765 0.017 -1.119 -0.112 -0.896 -0.041 RESID 126 (A): -3.575 0.237 -0.051 -1.266 -0.084 -0.201 RESID 127 (S): 1.274 0.083 -0.870 -0.306 -0.134 0.127 RESID 128 (A): 3.817 0.364 0.773 -1.246 2.308 0.395 RESID 129 (T): 0.135 -0.044 -0.082 0.464 -0.258 0.163 RESID 130 (R): 0.981 0.001 -0.109 -0.522 -0.622 -0.081 DATA CS_STAT_INFO N RMS: 2.035 ppm Count: 53 Average Difference: -0.908 +/- 1.839 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 48 Average Difference: -0.162 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 52 Average Difference: 0.245 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 49 Average Difference: 0.565 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.632 ppm Count: 48 Average Difference: -0.233 +/- 0.593 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 53 Average Difference: -0.233 +/- 0.321 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 121.338 1.458 RESID -2 (L): HA 4.345 4.345 3.850 0.495 RESID -2 (L): C 178.154 178.154 177.362 0.792 RESID -2 (L): CA 55.592 55.592 55.303 0.289 RESID -2 (L): CB 42.228 42.228 40.962 1.266 RESID -2 (L): H 8.704 8.704 8.293 0.411 RESID -1 (G): N 110.002 110.002 106.109 3.893 RESID -1 (G): C 174.468 174.468 174.234 0.234 RESID -1 (G): CA 45.323 45.323 44.972 0.351 RESID -1 (G): H 8.548 8.548 8.429 0.119 RESID 75 (K): N 123.250 123.250 124.940 -1.690 RESID 75 (K): HA 4.303 4.303 4.230 0.073 RESID 75 (K): C 176.826 176.826 175.366 1.460 RESID 75 (K): CA 56.381 56.381 56.439 -0.058 RESID 75 (K): CB 32.874 32.874 33.058 -0.184 RESID 75 (K): H 8.447 8.447 8.339 0.108 RESID 76 (I): N 123.138 123.138 121.971 1.167 RESID 76 (I): HA 4.092 4.092 4.210 -0.118 RESID 76 (I): C 176.311 176.311 176.618 -0.307 RESID 76 (I): CA 61.588 61.588 60.098 1.490 RESID 76 (I): CB 38.569 38.569 36.983 1.586 RESID 76 (I): H 8.315 8.315 8.210 0.105 RESID 77 (A): N 127.035 127.035 130.123 -3.088 RESID 77 (A): HA 4.258 4.258 4.258 0.000 RESID 77 (A): C 177.642 177.642 177.237 0.405 RESID 77 (A): CA 52.835 52.835 51.788 1.047 RESID 77 (A): CB 19.100 19.100 19.426 -0.326 RESID 77 (A): H 8.446 8.446 8.063 0.383 RESID 78 (Q): N 119.150 119.150 119.228 -0.078 RESID 78 (Q): HA 4.313 4.313 4.109 0.204 RESID 78 (Q): C 176.025 176.025 175.241 0.784 RESID 78 (Q): CA 55.721 55.721 56.341 -0.620 RESID 78 (Q): CB 29.531 29.531 28.938 0.593 RESID 78 (Q): H 8.323 8.323 8.354 -0.031 RESID 79 (M): N 122.456 122.456 122.949 -0.493 RESID 79 (M): HA 4.619 4.619 4.569 0.050 RESID 79 (M): C 177.080 177.080 176.777 0.303 RESID 79 (M): CA 56.021 56.021 54.922 1.099 RESID 79 (M): CB 34.723 34.723 33.219 1.504 RESID 79 (M): H 8.410 8.410 8.249 0.161 RESID 80 (T): N 115.145 115.145 114.715 0.430 RESID 80 (T): HA 4.390 4.390 4.387 0.003 RESID 80 (T): C 175.463 175.463 175.501 -0.038 RESID 80 (T): CA 61.546 61.546 60.613 0.933 RESID 80 (T): CB 70.845 70.845 70.460 0.385 RESID 80 (T): H 8.915 8.915 8.054 0.861 RESID 81 (E): N 122.254 122.254 122.228 0.026 RESID 81 (E): HA 4.007 4.007 4.176 -0.169 RESID 81 (E): C 178.734 178.734 179.059 -0.325 RESID 81 (E): CA 59.798 59.798 59.881 -0.083 RESID 81 (E): CB 29.394 29.394 29.274 0.120 RESID 81 (E): H 9.076 9.076 8.905 0.171 RESID 82 (E): N 119.436 119.436 118.216 1.220 RESID 82 (E): HA 4.123 4.123 4.131 -0.008 RESID 82 (E): C 179.545 179.545 179.005 0.540 RESID 82 (E): CA 59.825 59.825 59.510 0.315 RESID 82 (E): CB 29.268 29.268 29.220 0.049 RESID 82 (E): H 8.839 8.839 8.633 0.206 RESID 83 (E): N 121.597 121.597 120.066 1.531 RESID 83 (E): HA 4.102 4.102 4.067 0.035 RESID 83 (E): C 179.440 179.440 179.175 0.265 RESID 83 (E): CA 58.903 58.903 59.133 -0.230 RESID 83 (E): CB 30.027 30.027 29.423 0.604 RESID 83 (E): H 8.029 8.029 7.686 0.343 RESID 84 (Q): N 120.565 120.565 119.099 1.466 RESID 84 (Q): HA 4.029 4.029 4.056 -0.027 RESID 84 (Q): C 178.689 178.689 178.633 0.056 RESID 84 (Q): CA 59.019 59.019 58.719 0.299 RESID 84 (Q): CB 28.613 28.613 28.772 -0.159 RESID 84 (Q): H 8.575 8.575 7.924 0.651 RESID 85 (F): N 121.525 121.525 121.108 0.417 RESID 85 (F): HA 4.229 4.229 4.088 0.141 RESID 85 (F): C 177.713 177.713 176.797 0.916 RESID 85 (F): CA 60.323 60.323 61.026 -0.703 RESID 85 (F): CB 38.720 38.720 38.970 -0.250 RESID 85 (F): H 8.483 8.483 8.246 0.237 RESID 86 (A): N 121.849 121.849 121.866 -0.017 RESID 86 (A): HA 4.144 4.144 3.850 0.294 RESID 86 (A): C 180.283 180.283 179.218 1.065 RESID 86 (A): CA 54.695 54.695 54.957 -0.262 RESID 86 (A): CB 18.212 18.212 18.073 0.139 RESID 86 (A): H 8.072 8.072 8.183 -0.111 RESID 87 (L): N 120.459 120.459 120.195 0.264 RESID 87 (L): HA 4.218 4.218 3.927 0.291 RESID 87 (L): C 178.387 178.387 178.219 0.168 RESID 87 (L): CA 57.257 57.257 57.633 -0.376 RESID 87 (L): CB 41.875 41.875 41.541 0.334 RESID 87 (L): H 8.010 8.010 7.780 0.230 RESID 88 (A): N 122.123 122.123 121.615 0.508 RESID 88 (A): HA 4.134 4.134 3.928 0.206 RESID 88 (A): C 180.241 180.241 179.655 0.586 RESID 88 (A): CA 54.492 54.492 55.011 -0.520 RESID 88 (A): CB 17.859 17.859 17.999 -0.140 RESID 88 (A): H 7.981 7.981 7.751 0.230 RESID 89 (L): N 119.923 119.923 118.772 1.151 RESID 89 (L): HA 4.134 4.134 3.743 0.391 RESID 89 (L): C 178.981 178.981 178.834 0.147 RESID 89 (L): CA 57.004 57.004 57.444 -0.439 RESID 89 (L): CB 41.945 41.945 41.314 0.631 RESID 89 (L): H 7.897 7.897 7.412 0.485 RESID 90 (K): N 120.679 120.679 119.966 0.713 RESID 90 (K): HA 4.176 4.176 3.981 0.195 RESID 90 (K): C 178.799 178.799 178.964 -0.165 RESID 90 (K): CA 58.199 58.199 59.244 -1.045 RESID 90 (K): CB 32.443 32.443 32.456 -0.014 RESID 90 (K): H 7.913 7.913 7.650 0.263 RESID 91 (M): N 118.958 118.958 118.352 0.606 RESID 91 (M): HA 4.366 4.366 4.164 0.202 RESID 91 (M): C 177.925 177.925 178.704 -0.779 RESID 91 (M): CA 57.121 57.121 57.688 -0.567 RESID 91 (M): CB 32.242 32.242 31.614 0.628 RESID 91 (M): H 8.392 8.392 7.893 0.499 RESID 92 (S): N 116.458 116.458 116.013 0.445 RESID 92 (S): HA 4.376 4.376 4.318 0.058 RESID 92 (S): C 175.910 175.910 176.905 -0.995 RESID 92 (S): CA 60.139 60.139 61.759 -1.620 RESID 92 (S): CB 63.292 63.292 62.876 0.416 RESID 92 (S): H 8.268 8.268 7.902 0.366 RESID 93 (E): N 122.379 122.379 121.789 0.590 RESID 93 (E): HA 4.208 4.208 3.976 0.232 RESID 93 (E): CA 57.993 57.993 59.468 -1.474 RESID 93 (E): CB 29.786 29.786 29.439 0.347 RESID 93 (E): H 8.255 8.255 7.664 0.591 RESID 94 (Q): C 177.043 177.043 178.798 -1.755 RESID 94 (Q): CA 57.109 57.109 58.628 -1.519 RESID 94 (Q): CB 28.971 28.971 28.275 0.696 RESID 95 (E): N 121.162 121.162 119.442 1.720 RESID 95 (E): HA 4.166 4.166 4.033 0.133 RESID 95 (E): C 177.150 177.150 178.238 -1.088 RESID 95 (E): CA 57.579 57.579 58.864 -1.285 RESID 95 (E): CB 29.982 29.982 29.363 0.619 RESID 95 (E): H 8.294 8.294 7.784 0.510 RESID 96 (A): N 123.599 123.599 120.635 2.964 RESID 96 (A): HA 4.313 4.313 4.161 0.152 RESID 96 (A): C 178.276 178.276 180.110 -1.834 RESID 96 (A): CA 53.182 53.182 54.486 -1.304 RESID 96 (A): CB 18.685 18.685 18.675 0.010 RESID 96 (A): H 8.209 8.209 7.508 0.701 RESID 97 (R): N 119.759 119.759 116.531 3.228 RESID 97 (R): HA 4.292 4.292 4.115 0.177 RESID 97 (R): C 176.904 176.904 177.589 -0.685 RESID 97 (R): CA 56.702 56.702 57.753 -1.051 RESID 97 (R): CB 30.870 30.870 29.587 1.282 RESID 97 (R): H 8.123 8.123 8.015 0.108 RESID 98 (E): N 121.995 121.995 116.682 5.313 RESID 98 (E): HA 4.260 4.260 4.229 0.031 RESID 98 (E): C 176.939 176.939 176.866 0.073 RESID 98 (E): CA 56.950 56.950 56.779 0.171 RESID 98 (E): CB 30.051 30.051 29.870 0.181 RESID 98 (E): H 8.382 8.382 7.579 0.803 RESID 99 (V): N 121.412 121.412 121.368 0.044 RESID 99 (V): HA 4.071 4.071 3.944 0.127 RESID 99 (V): C 176.276 176.276 175.258 1.018 RESID 99 (V): CA 62.936 62.936 62.641 0.295 RESID 99 (V): CB 32.750 32.750 32.214 0.536 RESID 99 (V): H 8.269 8.269 7.308 0.962 RESID 100 (N): N 122.455 122.455 126.544 -4.089 RESID 100 (N): HA 4.819 4.819 4.808 0.011 RESID 100 (N): C 175.671 175.671 175.968 -0.297 RESID 100 (N): CA 53.425 53.425 52.724 0.701 RESID 100 (N): CB 39.040 39.040 38.929 0.111 RESID 100 (N): H 8.642 8.642 8.683 -0.041 RESID 101 (S): N 117.265 117.265 121.042 -3.777 RESID 101 (S): HA 4.408 4.408 4.551 -0.143 RESID 101 (S): C 175.147 175.147 175.925 -0.778 RESID 101 (S): CA 59.187 59.187 61.326 -2.139 RESID 101 (S): CB 63.672 63.672 63.538 0.134 RESID 101 (S): H 8.548 8.548 8.945 -0.397 RESID 102 (Q): N 122.686 122.686 120.475 2.211 RESID 102 (Q): HA 4.292 4.292 4.153 0.139 RESID 102 (Q): C 177.127 177.127 178.371 -1.244 RESID 102 (Q): CA 57.385 57.385 58.980 -1.595 RESID 102 (Q): CB 28.800 28.800 28.468 0.331 RESID 102 (Q): H 8.596 8.596 8.584 0.012 RESID 103 (E): N 121.071 121.071 120.117 0.954 RESID 103 (E): HA 4.176 4.176 4.044 0.132 RESID 103 (E): C 178.080 178.080 178.651 -0.571 RESID 103 (E): CA 58.301 58.301 59.613 -1.312 RESID 103 (E): CB 29.701 29.701 29.165 0.536 RESID 103 (E): H 8.502 8.502 8.731 -0.229 RESID 104 (E): N 121.073 121.073 118.180 2.893 RESID 104 (E): C 178.186 178.186 178.790 -0.604 RESID 104 (E): H 8.389 8.389 7.666 0.723 RESID 105 (E): N 121.561 121.561 122.143 -0.582 RESID 105 (E): C 178.380 178.380 178.857 -0.477 RESID 105 (E): H 8.454 8.454 7.993 0.461 RESID 106 (E): N 120.852 120.852 119.094 1.758 RESID 106 (E): C 178.758 178.758 179.096 -0.338 RESID 106 (E): H 8.473 8.473 8.511 -0.038 RESID 107 (E): N 120.445 120.445 119.577 0.868 RESID 107 (E): C 178.661 178.661 179.158 -0.497 RESID 107 (E): H 8.396 8.396 7.792 0.604 RESID 108 (E): N 121.089 121.089 120.281 0.808 RESID 108 (E): C 178.454 178.454 179.324 -0.870 RESID 108 (E): H 8.139 8.139 7.777 0.362 RESID 109 (L): N 120.552 120.552 120.775 -0.223 RESID 109 (L): HA 4.113 4.113 4.111 0.002 RESID 109 (L): C 180.104 180.104 179.170 0.934 RESID 109 (L): CA 57.910 57.910 57.795 0.115 RESID 109 (L): CB 41.691 41.691 41.277 0.414 RESID 109 (L): H 8.097 8.097 7.862 0.235 RESID 110 (L): N 121.275 121.275 119.953 1.322 RESID 110 (L): HA 4.239 4.239 3.987 0.252 RESID 110 (L): CA 57.495 57.495 57.988 -0.493 RESID 110 (L): CB 41.656 41.656 40.842 0.814 RESID 110 (L): H 7.964 7.964 8.413 -0.449 RESID 112 (K): N 120.602 120.602 119.583 1.019 RESID 112 (K): C 177.904 177.904 178.619 -0.715 RESID 112 (K): H 8.279 8.279 7.691 0.589 RESID 113 (A): N 122.972 122.972 121.883 1.089 RESID 113 (A): HA 4.282 4.282 4.290 -0.008 RESID 113 (A): C 180.557 180.557 179.966 0.591 RESID 113 (A): CA 54.476 54.476 54.849 -0.373 RESID 113 (A): CB 18.266 18.266 18.351 -0.085 RESID 113 (A): H 7.992 7.992 7.590 0.402 RESID 114 (I): N 120.299 120.299 118.755 1.544 RESID 114 (I): HA 3.849 3.849 3.600 0.249 RESID 114 (I): C 178.314 178.314 177.808 0.506 RESID 114 (I): CA 63.783 63.783 65.103 -1.320 RESID 114 (I): CB 38.331 38.331 37.790 0.541 RESID 114 (I): H 8.231 8.231 7.743 0.488 RESID 115 (A): N 124.227 124.227 121.910 2.317 RESID 115 (A): HA 4.208 4.208 3.944 0.264 RESID 115 (A): C 179.824 179.824 179.640 0.184 RESID 115 (A): CA 54.557 54.557 55.350 -0.793 RESID 115 (A): CB 18.281 18.281 17.938 0.343 RESID 115 (A): H 8.087 8.087 7.938 0.149 RESID 116 (E): N 118.344 118.344 118.466 -0.122 RESID 116 (E): HA 4.208 4.208 3.929 0.279 RESID 116 (E): C 178.142 178.142 179.106 -0.964 RESID 116 (E): CA 57.988 57.988 59.328 -1.339 RESID 116 (E): CB 29.653 29.653 29.351 0.302 RESID 116 (E): H 8.322 8.322 8.138 0.184 RESID 117 (S): N 115.778 115.778 115.591 0.187 RESID 117 (S): HA 4.380 4.380 4.224 0.156 RESID 117 (S): C 175.595 175.595 176.502 -0.907 RESID 117 (S): CA 59.926 59.926 61.433 -1.507 RESID 117 (S): CB 63.351 63.351 62.868 0.483 RESID 117 (S): H 8.050 8.050 7.597 0.453 RESID 118 (L): N 122.792 122.792 121.590 1.202 RESID 118 (L): HA 4.282 4.282 4.158 0.124 RESID 118 (L): C 177.998 177.998 178.968 -0.970 RESID 118 (L): CA 56.141 56.141 57.044 -0.903 RESID 118 (L): CB 42.074 42.074 40.998 1.076 RESID 118 (L): H 7.984 7.984 7.755 0.229 RESID 119 (N): N 118.030 118.030 118.001 0.029 RESID 119 (N): HA 4.703 4.703 4.579 0.124 RESID 119 (N): C 175.640 175.640 177.147 -1.507 RESID 119 (N): CA 53.761 53.761 55.215 -1.454 RESID 119 (N): CB 38.823 38.823 38.838 -0.015 RESID 119 (N): H 8.199 8.199 8.220 -0.021 RESID 120 (S): N 115.677 115.677 114.780 0.897 RESID 120 (S): HA 4.473 4.473 4.363 0.110 RESID 120 (S): CA 58.803 58.803 58.672 0.131 RESID 120 (S): CB 63.708 63.708 63.815 -0.107 RESID 120 (S): H 8.200 8.200 7.887 0.313 RESID 123 (P): C 177.186 177.186 176.878 0.308 RESID 123 (P): CA 63.358 63.358 62.733 0.625 RESID 123 (P): CB 32.163 32.163 32.149 0.014 RESID 124 (S): N 116.200 116.200 117.131 -0.931 RESID 124 (S): HA 4.990 4.990 4.452 0.538 RESID 124 (S): C 174.548 174.548 174.233 0.315 RESID 124 (S): CA 58.600 58.600 58.131 0.469 RESID 124 (S): CB 63.727 63.727 64.063 -0.336 RESID 124 (S): H 8.596 8.596 8.199 0.397 RESID 125 (D): N 122.649 122.649 122.488 0.161 RESID 125 (D): HA 4.608 4.608 4.651 -0.043 RESID 125 (D): C 176.378 176.378 176.044 0.334 RESID 125 (D): CA 54.247 54.247 53.593 0.654 RESID 125 (D): CB 41.080 41.080 41.245 -0.165 RESID 125 (D): H 8.427 8.427 8.306 0.121 RESID 126 (A): N 124.975 124.975 126.404 -1.429 RESID 126 (A): HA 4.303 4.303 4.076 0.227 RESID 126 (A): C 178.138 178.138 178.283 -0.145 RESID 126 (A): CA 53.067 53.067 54.256 -1.189 RESID 126 (A): CB 18.919 18.919 18.742 0.177 RESID 126 (A): H 8.401 8.401 8.604 -0.203 RESID 127 (S): N 114.892 114.892 114.550 0.342 RESID 127 (S): HA 4.380 4.380 4.347 0.033 RESID 127 (S): C 174.582 174.582 174.950 -0.368 RESID 127 (S): CA 58.826 58.826 58.612 0.214 RESID 127 (S): CB 63.662 63.662 63.244 0.418 RESID 127 (S): H 8.403 8.403 7.950 0.453 RESID 128 (A): N 125.815 125.815 118.986 6.829 RESID 128 (A): HA 4.389 4.389 4.255 0.134 RESID 128 (A): C 177.957 177.957 176.376 1.581 RESID 128 (A): CA 52.712 52.712 53.162 -0.450 RESID 128 (A): CB 19.244 19.244 17.133 2.111 RESID 128 (A): H 8.266 8.266 7.474 0.792 RESID 129 (T): N 113.766 113.766 109.508 4.258 RESID 129 (T): HA 4.310 4.310 4.314 -0.004 RESID 129 (T): C 174.414 174.414 174.067 0.347 RESID 129 (T): CA 62.010 62.010 60.747 1.263 RESID 129 (T): CB 69.748 69.748 69.719 0.029 RESID 129 (T): H 8.200 8.200 7.601 0.599 RESID 130 (R): N 124.611 124.611 122.518 2.093 RESID 130 (R): HA 4.450 4.450 4.381 0.069 RESID 130 (R): C 175.443 175.443 176.697 -1.254 RESID 130 (R): CA 55.979 55.979 55.587 0.393 RESID 130 (R): CB 30.903 30.903 30.617 0.286 RESID 130 (R): H 8.457 8.457 8.421 0.036 N HA C CA CB H RESID -1 (G): 3.893 ----- 0.234 0.351 ----- 0.119 RESID 75 (K): -1.690 0.073 1.460 -0.058 -0.184 0.108 RESID 76 (I): 1.167 -0.118 -0.307 1.490 1.586 0.105 RESID 77 (A): -3.088 0.000 0.405 1.047 -0.326 0.383 RESID 78 (Q): -0.078 0.204 0.784 -0.620 0.593 -0.031 RESID 79 (M): -0.493 0.050 0.303 1.099 1.504 0.161 RESID 80 (T): 0.430 0.003 -0.038 0.933 0.385 0.861 RESID 81 (E): 0.026 -0.169 -0.325 -0.083 0.120 0.171 RESID 82 (E): 1.220 -0.008 0.540 0.315 0.049 0.206 RESID 83 (E): 1.531 0.035 0.265 -0.230 0.604 0.343 RESID 84 (Q): 1.466 -0.027 0.056 0.299 -0.159 0.651 RESID 85 (F): 0.417 0.141 0.916 -0.703 -0.250 0.237 RESID 86 (A): -0.017 0.294 1.065 -0.262 0.139 -0.111 RESID 87 (L): 0.264 0.291 0.168 -0.376 0.334 0.230 RESID 88 (A): 0.508 0.206 0.586 -0.520 -0.140 0.230 RESID 89 (L): 1.151 0.391 0.147 -0.439 0.631 0.485 RESID 90 (K): 0.713 0.195 -0.165 -1.045 -0.014 0.263 RESID 91 (M): 0.606 0.202 -0.779 -0.567 0.628 0.499 RESID 92 (S): 0.445 0.058 -0.995 -1.620 0.416 0.366 RESID 93 (E): 0.590 0.232 ----- -1.474 0.347 0.591 RESID 94 (Q): ----- ----- -1.755 -1.519 0.696 ----- RESID 95 (E): 1.720 0.133 -1.088 -1.285 0.619 0.510 RESID 96 (A): 2.964 0.152 -1.834 -1.304 0.010 0.701 RESID 97 (R): 3.228 0.177 -0.685 -1.051 1.282 0.108 RESID 98 (E): 5.313 0.031 0.073 0.171 0.181 0.803 RESID 99 (V): 0.044 0.127 1.018 0.295 0.536 0.962 RESID 100 (N): -4.089 0.011 -0.297 0.701 0.111 -0.041 RESID 101 (S): -3.777 -0.143 -0.778 -2.139 0.134 -0.397 RESID 102 (Q): 2.211 0.139 -1.244 -1.595 0.331 0.012 RESID 103 (E): 0.954 0.132 -0.571 -1.312 0.536 -0.229 RESID 104 (E): 2.893 ----- -0.604 ----- ----- 0.723 RESID 105 (E): -0.582 ----- -0.477 ----- ----- 0.461 RESID 106 (E): 1.758 ----- -0.338 ----- ----- -0.038 RESID 107 (E): 0.868 ----- -0.497 ----- ----- 0.604 RESID 108 (E): 0.808 ----- -0.870 ----- ----- 0.362 RESID 109 (L): -0.223 0.002 0.934 0.115 0.414 0.235 RESID 110 (L): 1.322 0.252 ----- -0.493 0.814 -0.449 RESID 112 (K): 1.019 ----- -0.715 ----- ----- 0.589 RESID 113 (A): 1.089 -0.008 0.591 -0.373 -0.085 0.402 RESID 114 (I): 1.544 0.249 0.506 -1.320 0.541 0.488 RESID 115 (A): 2.317 0.264 0.184 -0.793 0.343 0.149 RESID 116 (E): -0.122 0.279 -0.964 -1.339 0.302 0.184 RESID 117 (S): 0.187 0.156 -0.907 -1.507 0.483 0.453 RESID 118 (L): 1.202 0.124 -0.970 -0.903 1.076 0.229 RESID 119 (N): 0.029 0.124 -1.507 -1.454 -0.015 -0.021 RESID 120 (S): 0.897 0.110 ----- 0.131 -0.107 0.313 RESID 123 (P): ----- ----- 0.308 0.625 0.014 ----- RESID 124 (S): -0.931 0.538 0.315 0.469 -0.336 0.397 RESID 125 (D): 0.161 -0.043 0.334 0.654 -0.165 0.121 RESID 126 (A): -1.429 0.227 -0.145 -1.189 0.177 -0.203 RESID 127 (S): 0.342 0.033 -0.368 0.214 0.418 0.453 RESID 128 (A): 6.829 0.134 1.581 -0.450 2.111 0.792 RESID 129 (T): 4.258 -0.004 0.347 1.263 0.029 0.599 RESID 130 (R): 2.093 0.069 -1.254 0.393 0.286 0.036 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 53 Average Difference: -0.857 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 48 Average Difference: -0.130 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 52 Average Difference: 0.126 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 49 Average Difference: 0.350 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.639 ppm Count: 48 Average Difference: -0.381 +/- 0.519 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 53 Average Difference: -0.294 +/- 0.309 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 123.142 -0.346 RESID -2 (L): HA 4.345 4.345 4.113 0.232 RESID -2 (L): C 178.154 178.154 177.986 0.168 RESID -2 (L): CA 55.592 55.592 55.366 0.226 RESID -2 (L): CB 42.228 42.228 41.768 0.460 RESID -2 (L): H 8.704 8.704 8.329 0.375 RESID -1 (G): N 110.002 110.002 106.763 3.239 RESID -1 (G): C 174.468 174.468 174.437 0.031 RESID -1 (G): CA 45.323 45.323 45.175 0.148 RESID -1 (G): H 8.548 8.548 8.162 0.386 RESID 75 (K): N 123.250 123.250 122.086 1.164 RESID 75 (K): HA 4.303 4.303 4.277 0.026 RESID 75 (K): C 176.826 176.826 176.522 0.304 RESID 75 (K): CA 56.381 56.381 56.421 -0.040 RESID 75 (K): CB 32.874 32.874 32.960 -0.086 RESID 75 (K): H 8.447 8.447 8.204 0.243 RESID 76 (I): N 123.138 123.138 121.864 1.274 RESID 76 (I): HA 4.092 4.092 4.073 0.019 RESID 76 (I): C 176.311 176.311 176.439 -0.128 RESID 76 (I): CA 61.588 61.588 61.362 0.226 RESID 76 (I): CB 38.569 38.569 38.027 0.542 RESID 76 (I): H 8.315 8.315 8.354 -0.039 RESID 77 (A): N 127.035 127.035 130.591 -3.556 RESID 77 (A): HA 4.258 4.258 4.398 -0.140 RESID 77 (A): C 177.642 177.642 176.676 0.966 RESID 77 (A): CA 52.835 52.835 51.371 1.464 RESID 77 (A): CB 19.100 19.100 19.638 -0.538 RESID 77 (A): H 8.446 8.446 8.085 0.361 RESID 78 (Q): N 119.150 119.150 120.589 -1.439 RESID 78 (Q): HA 4.313 4.313 4.323 -0.010 RESID 78 (Q): C 176.025 176.025 175.908 0.117 RESID 78 (Q): CA 55.721 55.721 55.903 -0.182 RESID 78 (Q): CB 29.531 29.531 28.967 0.564 RESID 78 (Q): H 8.323 8.323 8.351 -0.028 RESID 79 (M): N 122.456 122.456 121.620 0.836 RESID 79 (M): HA 4.619 4.619 4.775 -0.156 RESID 79 (M): C 177.080 177.080 176.734 0.346 RESID 79 (M): CA 56.021 56.021 54.175 1.845 RESID 79 (M): CB 34.723 34.723 32.923 1.800 RESID 79 (M): H 8.410 8.410 8.349 0.061 RESID 80 (T): N 115.145 115.145 114.531 0.614 RESID 80 (T): HA 4.390 4.390 4.579 -0.189 RESID 80 (T): C 175.463 175.463 175.509 -0.046 RESID 80 (T): CA 61.546 61.546 61.035 0.511 RESID 80 (T): CB 70.845 70.845 70.753 0.092 RESID 80 (T): H 8.915 8.915 8.732 0.183 RESID 81 (E): N 122.254 122.254 121.734 0.520 RESID 81 (E): HA 4.007 4.007 3.970 0.037 RESID 81 (E): C 178.734 178.734 179.087 -0.353 RESID 81 (E): CA 59.798 59.798 60.326 -0.528 RESID 81 (E): CB 29.394 29.394 29.360 0.034 RESID 81 (E): H 9.076 9.076 8.978 0.098 RESID 82 (E): N 119.436 119.436 119.042 0.394 RESID 82 (E): HA 4.123 4.123 4.101 0.022 RESID 82 (E): C 179.545 179.545 179.100 0.445 RESID 82 (E): CA 59.825 59.825 59.516 0.309 RESID 82 (E): CB 29.268 29.268 29.280 -0.012 RESID 82 (E): H 8.839 8.839 8.756 0.083 RESID 83 (E): N 121.597 121.597 119.708 1.889 RESID 83 (E): HA 4.102 4.102 4.036 0.066 RESID 83 (E): C 179.440 179.440 179.280 0.160 RESID 83 (E): CA 58.903 58.903 59.349 -0.446 RESID 83 (E): CB 30.027 30.027 29.476 0.551 RESID 83 (E): H 8.029 8.029 7.771 0.258 RESID 84 (Q): N 120.565 120.565 119.109 1.456 RESID 84 (Q): HA 4.029 4.029 4.059 -0.030 RESID 84 (Q): C 178.689 178.689 178.507 0.182 RESID 84 (Q): CA 59.019 59.019 58.697 0.322 RESID 84 (Q): CB 28.613 28.613 28.754 -0.141 RESID 84 (Q): H 8.575 8.575 7.843 0.732 RESID 85 (F): N 121.525 121.525 120.709 0.816 RESID 85 (F): HA 4.229 4.229 4.077 0.152 RESID 85 (F): C 177.713 177.713 176.629 1.084 RESID 85 (F): CA 60.323 60.323 61.118 -0.795 RESID 85 (F): CB 38.720 38.720 39.028 -0.308 RESID 85 (F): H 8.483 8.483 8.247 0.236 RESID 86 (A): N 121.849 121.849 121.910 -0.061 RESID 86 (A): HA 4.144 4.144 3.916 0.228 RESID 86 (A): C 180.283 180.283 179.209 1.074 RESID 86 (A): CA 54.695 54.695 54.999 -0.304 RESID 86 (A): CB 18.212 18.212 18.087 0.125 RESID 86 (A): H 8.072 8.072 8.204 -0.132 RESID 87 (L): N 120.459 120.459 120.036 0.423 RESID 87 (L): HA 4.218 4.218 3.945 0.273 RESID 87 (L): C 178.387 178.387 178.381 0.006 RESID 87 (L): CA 57.257 57.257 57.420 -0.163 RESID 87 (L): CB 41.875 41.875 41.401 0.474 RESID 87 (L): H 8.010 8.010 7.856 0.154 RESID 88 (A): N 122.123 122.123 121.842 0.281 RESID 88 (A): HA 4.134 4.134 3.962 0.172 RESID 88 (A): C 180.241 180.241 179.509 0.732 RESID 88 (A): CA 54.492 54.492 54.780 -0.288 RESID 88 (A): CB 17.859 17.859 18.095 -0.236 RESID 88 (A): H 7.981 7.981 7.598 0.383 RESID 89 (L): N 119.923 119.923 118.960 0.963 RESID 89 (L): HA 4.134 4.134 3.946 0.188 RESID 89 (L): C 178.981 178.981 179.111 -0.130 RESID 89 (L): CA 57.004 57.004 57.407 -0.403 RESID 89 (L): CB 41.945 41.945 40.535 1.410 RESID 89 (L): H 7.897 7.897 7.493 0.404 RESID 90 (K): N 120.679 120.679 120.323 0.356 RESID 90 (K): HA 4.176 4.176 4.020 0.156 RESID 90 (K): C 178.799 178.799 179.209 -0.410 RESID 90 (K): CA 58.199 58.199 59.355 -1.157 RESID 90 (K): CB 32.443 32.443 32.417 0.026 RESID 90 (K): H 7.913 7.913 7.821 0.092 RESID 91 (M): N 118.958 118.958 117.828 1.130 RESID 91 (M): HA 4.366 4.366 4.046 0.320 RESID 91 (M): C 177.925 177.925 178.387 -0.462 RESID 91 (M): CA 57.121 57.121 59.142 -2.021 RESID 91 (M): CB 32.242 32.242 32.596 -0.354 RESID 91 (M): H 8.392 8.392 8.348 0.044 RESID 92 (S): N 116.458 116.458 115.364 1.094 RESID 92 (S): HA 4.376 4.376 4.102 0.274 RESID 92 (S): C 175.910 175.910 176.829 -0.919 RESID 92 (S): CA 60.139 60.139 61.809 -1.669 RESID 92 (S): CB 63.292 63.292 62.513 0.779 RESID 92 (S): H 8.268 8.268 7.918 0.350 RESID 93 (E): N 122.379 122.379 121.830 0.549 RESID 93 (E): HA 4.208 4.208 3.983 0.225 RESID 93 (E): CA 57.993 57.993 59.268 -1.275 RESID 93 (E): CB 29.786 29.786 29.374 0.412 RESID 93 (E): H 8.255 8.255 7.706 0.549 RESID 94 (Q): C 177.043 177.043 178.762 -1.719 RESID 94 (Q): CA 57.109 57.109 58.459 -1.350 RESID 94 (Q): CB 28.971 28.971 28.178 0.793 RESID 95 (E): N 121.162 121.162 119.072 2.090 RESID 95 (E): HA 4.166 4.166 4.360 -0.194 RESID 95 (E): C 177.150 177.150 178.864 -1.714 RESID 95 (E): CA 57.579 57.579 58.774 -1.195 RESID 95 (E): CB 29.982 29.982 29.211 0.771 RESID 95 (E): H 8.294 8.294 7.770 0.524 RESID 96 (A): N 123.599 123.599 121.447 2.152 RESID 96 (A): HA 4.313 4.313 4.127 0.186 RESID 96 (A): C 178.276 178.276 179.834 -1.558 RESID 96 (A): CA 53.182 53.182 54.681 -1.499 RESID 96 (A): CB 18.685 18.685 18.774 -0.089 RESID 96 (A): H 8.209 8.209 7.744 0.465 RESID 97 (R): N 119.759 119.759 116.419 3.340 RESID 97 (R): HA 4.292 4.292 4.104 0.188 RESID 97 (R): C 176.904 176.904 177.731 -0.827 RESID 97 (R): CA 56.702 56.702 58.388 -1.686 RESID 97 (R): CB 30.870 30.870 30.268 0.602 RESID 97 (R): H 8.123 8.123 7.711 0.412 RESID 98 (E): N 121.995 121.995 116.960 5.035 RESID 98 (E): HA 4.260 4.260 4.211 0.049 RESID 98 (E): C 176.939 176.939 176.645 0.294 RESID 98 (E): CA 56.950 56.950 56.630 0.320 RESID 98 (E): CB 30.051 30.051 29.463 0.588 RESID 98 (E): H 8.382 8.382 7.551 0.831 RESID 99 (V): N 121.412 121.412 119.997 1.415 RESID 99 (V): HA 4.071 4.071 3.889 0.182 RESID 99 (V): C 176.276 176.276 175.387 0.889 RESID 99 (V): CA 62.936 62.936 63.212 -0.276 RESID 99 (V): CB 32.750 32.750 32.103 0.647 RESID 99 (V): H 8.269 8.269 7.083 1.186 RESID 100 (N): N 122.455 122.455 126.355 -3.900 RESID 100 (N): HA 4.819 4.819 4.832 -0.013 RESID 100 (N): C 175.671 175.671 176.060 -0.389 RESID 100 (N): CA 53.425 53.425 52.939 0.486 RESID 100 (N): CB 39.040 39.040 38.983 0.056 RESID 100 (N): H 8.642 8.642 8.731 -0.089 RESID 101 (S): N 117.265 117.265 120.112 -2.847 RESID 101 (S): HA 4.408 4.408 4.174 0.234 RESID 101 (S): C 175.147 175.147 175.935 -0.788 RESID 101 (S): CA 59.187 59.187 60.335 -1.148 RESID 101 (S): CB 63.672 63.672 63.200 0.472 RESID 101 (S): H 8.548 8.548 8.985 -0.437 RESID 102 (Q): N 122.686 122.686 119.754 2.932 RESID 102 (Q): HA 4.292 4.292 4.214 0.078 RESID 102 (Q): C 177.127 177.127 178.248 -1.121 RESID 102 (Q): CA 57.385 57.385 59.034 -1.649 RESID 102 (Q): CB 28.800 28.800 28.346 0.454 RESID 102 (Q): H 8.596 8.596 8.566 0.030 RESID 103 (E): N 121.071 121.071 119.903 1.168 RESID 103 (E): HA 4.176 4.176 3.947 0.229 RESID 103 (E): C 178.080 178.080 178.546 -0.466 RESID 103 (E): CA 58.301 58.301 59.648 -1.347 RESID 103 (E): CB 29.701 29.701 29.521 0.180 RESID 103 (E): H 8.502 8.502 7.693 0.809 RESID 104 (E): N 121.073 121.073 118.893 2.180 RESID 104 (E): C 178.186 178.186 179.188 -1.002 RESID 104 (E): H 8.389 8.389 7.682 0.707 RESID 105 (E): N 121.561 121.561 120.095 1.466 RESID 105 (E): C 178.380 178.380 178.501 -0.121 RESID 105 (E): H 8.454 8.454 8.080 0.374 RESID 106 (E): N 120.852 120.852 119.584 1.268 RESID 106 (E): C 178.758 178.758 178.622 0.136 RESID 106 (E): H 8.473 8.473 8.243 0.230 RESID 107 (E): N 120.445 120.445 118.313 2.132 RESID 107 (E): C 178.661 178.661 179.195 -0.534 RESID 107 (E): H 8.396 8.396 7.695 0.701 RESID 108 (E): N 121.089 121.089 119.940 1.149 RESID 108 (E): C 178.454 178.454 179.060 -0.606 RESID 108 (E): H 8.139 8.139 7.559 0.580 RESID 109 (L): N 120.552 120.552 120.796 -0.244 RESID 109 (L): HA 4.113 4.113 4.072 0.041 RESID 109 (L): C 180.104 180.104 179.029 1.075 RESID 109 (L): CA 57.910 57.910 57.958 -0.048 RESID 109 (L): CB 41.691 41.691 41.107 0.584 RESID 109 (L): H 8.097 8.097 7.666 0.431 RESID 110 (L): N 121.275 121.275 119.796 1.479 RESID 110 (L): HA 4.239 4.239 3.966 0.273 RESID 110 (L): CA 57.495 57.495 58.146 -0.651 RESID 110 (L): CB 41.656 41.656 40.770 0.886 RESID 110 (L): H 7.964 7.964 7.977 -0.013 RESID 112 (K): N 120.602 120.602 119.339 1.263 RESID 112 (K): C 177.904 177.904 178.829 -0.925 RESID 112 (K): H 8.279 8.279 8.094 0.185 RESID 113 (A): N 122.972 122.972 123.628 -0.656 RESID 113 (A): HA 4.282 4.282 4.294 -0.012 RESID 113 (A): C 180.557 180.557 179.735 0.822 RESID 113 (A): CA 54.476 54.476 54.950 -0.474 RESID 113 (A): CB 18.266 18.266 18.413 -0.147 RESID 113 (A): H 7.992 7.992 8.272 -0.280 RESID 114 (I): N 120.299 120.299 119.285 1.014 RESID 114 (I): HA 3.849 3.849 3.804 0.045 RESID 114 (I): C 178.314 178.314 178.280 0.034 RESID 114 (I): CA 63.783 63.783 63.900 -0.117 RESID 114 (I): CB 38.331 38.331 36.815 1.516 RESID 114 (I): H 8.231 8.231 7.925 0.306 RESID 115 (A): N 124.227 124.227 122.450 1.777 RESID 115 (A): HA 4.208 4.208 3.935 0.273 RESID 115 (A): C 179.824 179.824 179.515 0.309 RESID 115 (A): CA 54.557 54.557 55.319 -0.762 RESID 115 (A): CB 18.281 18.281 18.166 0.115 RESID 115 (A): H 8.087 8.087 7.787 0.300 RESID 116 (E): N 118.344 118.344 118.617 -0.273 RESID 116 (E): HA 4.208 4.208 3.918 0.290 RESID 116 (E): C 178.142 178.142 179.246 -1.104 RESID 116 (E): CA 57.988 57.988 59.375 -1.387 RESID 116 (E): CB 29.653 29.653 29.605 0.048 RESID 116 (E): H 8.322 8.322 8.469 -0.147 RESID 117 (S): N 115.778 115.778 115.648 0.130 RESID 117 (S): HA 4.380 4.380 4.154 0.226 RESID 117 (S): C 175.595 175.595 176.754 -1.159 RESID 117 (S): CA 59.926 59.926 61.656 -1.730 RESID 117 (S): CB 63.351 63.351 63.174 0.177 RESID 117 (S): H 8.050 8.050 8.217 -0.167 RESID 118 (L): N 122.792 122.792 121.910 0.882 RESID 118 (L): HA 4.282 4.282 4.020 0.262 RESID 118 (L): C 177.998 177.998 178.627 -0.629 RESID 118 (L): CA 56.141 56.141 57.320 -1.179 RESID 118 (L): CB 42.074 42.074 41.827 0.247 RESID 118 (L): H 7.984 7.984 7.913 0.071 RESID 119 (N): N 118.030 118.030 115.121 2.909 RESID 119 (N): HA 4.703 4.703 4.610 0.093 RESID 119 (N): C 175.640 175.640 177.465 -1.825 RESID 119 (N): CA 53.761 53.761 54.739 -0.978 RESID 119 (N): CB 38.823 38.823 38.350 0.473 RESID 119 (N): H 8.199 8.199 8.048 0.151 RESID 120 (S): N 115.677 115.677 115.861 -0.184 RESID 120 (S): HA 4.473 4.473 4.334 0.139 RESID 120 (S): CA 58.803 58.803 59.558 -0.755 RESID 120 (S): CB 63.708 63.708 63.406 0.302 RESID 120 (S): H 8.200 8.200 7.971 0.229 RESID 123 (P): C 177.186 177.186 176.179 1.007 RESID 123 (P): CA 63.358 63.358 62.944 0.414 RESID 123 (P): CB 32.163 32.163 32.054 0.109 RESID 124 (S): N 116.200 116.200 118.529 -2.329 RESID 124 (S): HA 4.990 4.990 4.386 0.604 RESID 124 (S): C 174.548 174.548 174.511 0.037 RESID 124 (S): CA 58.600 58.600 58.011 0.589 RESID 124 (S): CB 63.727 63.727 64.094 -0.367 RESID 124 (S): H 8.596 8.596 8.225 0.371 RESID 125 (D): N 122.649 122.649 125.198 -2.549 RESID 125 (D): HA 4.608 4.608 4.597 0.011 RESID 125 (D): C 176.378 176.378 176.663 -0.285 RESID 125 (D): CA 54.247 54.247 54.722 -0.475 RESID 125 (D): CB 41.080 41.080 41.509 -0.429 RESID 125 (D): H 8.427 8.427 8.386 0.041 RESID 126 (A): N 124.975 124.975 127.532 -2.557 RESID 126 (A): HA 4.303 4.303 4.131 0.172 RESID 126 (A): C 178.138 178.138 178.267 -0.129 RESID 126 (A): CA 53.067 53.067 54.165 -1.098 RESID 126 (A): CB 18.919 18.919 19.024 -0.105 RESID 126 (A): H 8.401 8.401 8.491 -0.090 RESID 127 (S): N 114.892 114.892 113.477 1.415 RESID 127 (S): HA 4.380 4.380 4.289 0.091 RESID 127 (S): C 174.582 174.582 174.991 -0.409 RESID 127 (S): CA 58.826 58.826 58.744 0.082 RESID 127 (S): CB 63.662 63.662 63.493 0.169 RESID 127 (S): H 8.403 8.403 8.040 0.363 RESID 128 (A): N 125.815 125.815 121.912 3.903 RESID 128 (A): HA 4.389 4.389 4.040 0.349 RESID 128 (A): C 177.957 177.957 176.840 1.117 RESID 128 (A): CA 52.712 52.712 53.623 -0.911 RESID 128 (A): CB 19.244 19.244 17.246 1.998 RESID 128 (A): H 8.266 8.266 7.405 0.861 RESID 129 (T): N 113.766 113.766 116.692 -2.926 RESID 129 (T): HA 4.310 4.310 4.195 0.115 RESID 129 (T): C 174.414 174.414 174.113 0.301 RESID 129 (T): CA 62.010 62.010 63.050 -1.040 RESID 129 (T): CB 69.748 69.748 69.161 0.587 RESID 129 (T): H 8.200 8.200 7.612 0.588 RESID 130 (R): N 124.611 124.611 126.605 -1.994 RESID 130 (R): HA 4.450 4.450 4.423 0.027 RESID 130 (R): C 175.443 175.443 176.277 -0.834 RESID 130 (R): CA 55.979 55.979 55.504 0.475 RESID 130 (R): CB 30.903 30.903 30.631 0.272 RESID 130 (R): H 8.457 8.457 8.481 -0.024 N HA C CA CB H RESID -1 (G): 3.239 ----- 0.031 0.148 ----- 0.386 RESID 75 (K): 1.164 0.026 0.304 -0.040 -0.086 0.243 RESID 76 (I): 1.274 0.019 -0.128 0.226 0.542 -0.039 RESID 77 (A): -3.556 -0.140 0.966 1.464 -0.538 0.361 RESID 78 (Q): -1.439 -0.010 0.117 -0.182 0.564 -0.028 RESID 79 (M): 0.836 -0.156 0.346 1.845 1.800 0.061 RESID 80 (T): 0.614 -0.189 -0.046 0.511 0.092 0.183 RESID 81 (E): 0.520 0.037 -0.353 -0.528 0.034 0.098 RESID 82 (E): 0.394 0.022 0.445 0.309 -0.012 0.083 RESID 83 (E): 1.889 0.066 0.160 -0.446 0.551 0.258 RESID 84 (Q): 1.456 -0.030 0.182 0.322 -0.141 0.732 RESID 85 (F): 0.816 0.152 1.084 -0.795 -0.308 0.236 RESID 86 (A): -0.061 0.228 1.074 -0.304 0.125 -0.132 RESID 87 (L): 0.423 0.273 0.006 -0.163 0.474 0.154 RESID 88 (A): 0.281 0.172 0.732 -0.288 -0.236 0.383 RESID 89 (L): 0.963 0.188 -0.130 -0.403 1.410 0.404 RESID 90 (K): 0.356 0.156 -0.410 -1.157 0.026 0.092 RESID 91 (M): 1.130 0.320 -0.462 -2.021 -0.354 0.044 RESID 92 (S): 1.094 0.274 -0.919 -1.669 0.779 0.350 RESID 93 (E): 0.549 0.225 ----- -1.275 0.412 0.549 RESID 94 (Q): ----- ----- -1.719 -1.350 0.793 ----- RESID 95 (E): 2.090 -0.194 -1.714 -1.195 0.771 0.524 RESID 96 (A): 2.152 0.186 -1.558 -1.499 -0.089 0.465 RESID 97 (R): 3.340 0.188 -0.827 -1.686 0.602 0.412 RESID 98 (E): 5.035 0.049 0.294 0.320 0.588 0.831 RESID 99 (V): 1.415 0.182 0.889 -0.276 0.647 1.186 RESID 100 (N): -3.900 -0.013 -0.389 0.486 0.056 -0.089 RESID 101 (S): -2.847 0.234 -0.788 -1.148 0.472 -0.437 RESID 102 (Q): 2.932 0.078 -1.121 -1.649 0.454 0.030 RESID 103 (E): 1.168 0.229 -0.466 -1.347 0.180 0.809 RESID 104 (E): 2.180 ----- -1.002 ----- ----- 0.707 RESID 105 (E): 1.466 ----- -0.121 ----- ----- 0.374 RESID 106 (E): 1.268 ----- 0.136 ----- ----- 0.230 RESID 107 (E): 2.132 ----- -0.534 ----- ----- 0.701 RESID 108 (E): 1.149 ----- -0.606 ----- ----- 0.580 RESID 109 (L): -0.244 0.041 1.075 -0.048 0.584 0.431 RESID 110 (L): 1.479 0.273 ----- -0.651 0.886 -0.013 RESID 112 (K): 1.263 ----- -0.925 ----- ----- 0.185 RESID 113 (A): -0.656 -0.012 0.822 -0.474 -0.147 -0.280 RESID 114 (I): 1.014 0.045 0.034 -0.117 1.516 0.306 RESID 115 (A): 1.777 0.273 0.309 -0.762 0.115 0.300 RESID 116 (E): -0.273 0.290 -1.104 -1.387 0.048 -0.147 RESID 117 (S): 0.130 0.226 -1.159 -1.730 0.177 -0.167 RESID 118 (L): 0.882 0.262 -0.629 -1.179 0.247 0.071 RESID 119 (N): 2.909 0.093 -1.825 -0.978 0.473 0.151 RESID 120 (S): -0.184 0.139 ----- -0.755 0.302 0.229 RESID 123 (P): ----- ----- 1.007 0.414 0.109 ----- RESID 124 (S): -2.329 0.604 0.037 0.589 -0.367 0.371 RESID 125 (D): -2.549 0.011 -0.285 -0.475 -0.429 0.041 RESID 126 (A): -2.557 0.172 -0.129 -1.098 -0.105 -0.090 RESID 127 (S): 1.415 0.091 -0.409 0.082 0.169 0.363 RESID 128 (A): 3.903 0.349 1.117 -0.911 1.998 0.861 RESID 129 (T): -2.926 0.115 0.301 -1.040 0.587 0.588 RESID 130 (R): -1.994 0.027 -0.834 0.475 0.272 -0.024 DATA CS_STAT_INFO N RMS: 1.950 ppm Count: 53 Average Difference: -0.608 +/- 1.870 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 48 Average Difference: -0.131 +/- 0.152 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 52 Average Difference: 0.172 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 49 Average Difference: 0.482 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.636 ppm Count: 48 Average Difference: -0.344 +/- 0.541 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 53 Average Difference: -0.270 +/- 0.317 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 119.735 3.061 RESID -2 (L): HA 4.345 4.345 4.101 0.244 RESID -2 (L): C 178.154 178.154 178.116 0.038 RESID -2 (L): CA 55.592 55.592 55.746 -0.154 RESID -2 (L): CB 42.228 42.228 41.975 0.253 RESID -2 (L): H 8.704 8.704 7.596 1.108 RESID -1 (G): N 110.002 110.002 106.235 3.767 RESID -1 (G): C 174.468 174.468 174.902 -0.434 RESID -1 (G): CA 45.323 45.323 45.062 0.261 RESID -1 (G): H 8.548 8.548 8.030 0.518 RESID 75 (K): N 123.250 123.250 123.132 0.118 RESID 75 (K): HA 4.303 4.303 4.295 0.008 RESID 75 (K): C 176.826 176.826 176.684 0.142 RESID 75 (K): CA 56.381 56.381 56.411 -0.030 RESID 75 (K): CB 32.874 32.874 33.219 -0.345 RESID 75 (K): H 8.447 8.447 8.312 0.135 RESID 76 (I): N 123.138 123.138 122.202 0.936 RESID 76 (I): HA 4.092 4.092 3.977 0.115 RESID 76 (I): C 176.311 176.311 175.987 0.324 RESID 76 (I): CA 61.588 61.588 61.013 0.576 RESID 76 (I): CB 38.569 38.569 37.706 0.863 RESID 76 (I): H 8.315 8.315 8.164 0.151 RESID 77 (A): N 127.035 127.035 130.562 -3.527 RESID 77 (A): HA 4.258 4.258 4.412 -0.154 RESID 77 (A): C 177.642 177.642 177.174 0.468 RESID 77 (A): CA 52.835 52.835 51.562 1.273 RESID 77 (A): CB 19.100 19.100 19.750 -0.650 RESID 77 (A): H 8.446 8.446 8.271 0.175 RESID 78 (Q): N 119.150 119.150 119.991 -0.841 RESID 78 (Q): HA 4.313 4.313 4.300 0.013 RESID 78 (Q): C 176.025 176.025 175.520 0.505 RESID 78 (Q): CA 55.721 55.721 55.682 0.039 RESID 78 (Q): CB 29.531 29.531 29.074 0.457 RESID 78 (Q): H 8.323 8.323 8.325 -0.002 RESID 79 (M): N 122.456 122.456 123.431 -0.975 RESID 79 (M): HA 4.619 4.619 4.662 -0.043 RESID 79 (M): C 177.080 177.080 177.381 -0.301 RESID 79 (M): CA 56.021 56.021 53.958 2.063 RESID 79 (M): CB 34.723 34.723 33.071 1.652 RESID 79 (M): H 8.410 8.410 8.336 0.074 RESID 80 (T): N 115.145 115.145 115.886 -0.741 RESID 80 (T): HA 4.390 4.390 4.580 -0.190 RESID 80 (T): C 175.463 175.463 175.637 -0.174 RESID 80 (T): CA 61.546 61.546 61.038 0.508 RESID 80 (T): CB 70.845 70.845 70.764 0.081 RESID 80 (T): H 8.915 8.915 8.618 0.297 RESID 81 (E): N 122.254 122.254 122.847 -0.593 RESID 81 (E): HA 4.007 4.007 3.979 0.028 RESID 81 (E): C 178.734 178.734 178.586 0.148 RESID 81 (E): CA 59.798 59.798 59.639 0.160 RESID 81 (E): CB 29.394 29.394 29.006 0.388 RESID 81 (E): H 9.076 9.076 8.990 0.086 RESID 82 (E): N 119.436 119.436 119.810 -0.374 RESID 82 (E): HA 4.123 4.123 4.108 0.015 RESID 82 (E): C 179.545 179.545 178.911 0.634 RESID 82 (E): CA 59.825 59.825 59.209 0.616 RESID 82 (E): CB 29.268 29.268 29.245 0.023 RESID 82 (E): H 8.839 8.839 8.638 0.201 RESID 83 (E): N 121.597 121.597 120.072 1.525 RESID 83 (E): HA 4.102 4.102 4.021 0.081 RESID 83 (E): C 179.440 179.440 178.877 0.563 RESID 83 (E): CA 58.903 58.903 59.193 -0.290 RESID 83 (E): CB 30.027 30.027 29.682 0.345 RESID 83 (E): H 8.029 8.029 7.717 0.312 RESID 84 (Q): N 120.565 120.565 119.464 1.101 RESID 84 (Q): HA 4.029 4.029 4.068 -0.039 RESID 84 (Q): C 178.689 178.689 178.198 0.491 RESID 84 (Q): CA 59.019 59.019 58.541 0.478 RESID 84 (Q): CB 28.613 28.613 28.308 0.305 RESID 84 (Q): H 8.575 8.575 8.138 0.437 RESID 85 (F): N 121.525 121.525 120.421 1.104 RESID 85 (F): HA 4.229 4.229 4.119 0.110 RESID 85 (F): C 177.713 177.713 176.744 0.969 RESID 85 (F): CA 60.323 60.323 61.102 -0.779 RESID 85 (F): CB 38.720 38.720 38.857 -0.137 RESID 85 (F): H 8.483 8.483 8.054 0.429 RESID 86 (A): N 121.849 121.849 122.278 -0.429 RESID 86 (A): HA 4.144 4.144 3.894 0.250 RESID 86 (A): C 180.283 180.283 179.579 0.704 RESID 86 (A): CA 54.695 54.695 55.037 -0.342 RESID 86 (A): CB 18.212 18.212 18.138 0.074 RESID 86 (A): H 8.072 8.072 7.893 0.179 RESID 87 (L): N 120.459 120.459 119.016 1.443 RESID 87 (L): HA 4.218 4.218 3.861 0.357 RESID 87 (L): C 178.387 178.387 178.950 -0.563 RESID 87 (L): CA 57.257 57.257 57.584 -0.327 RESID 87 (L): CB 41.875 41.875 41.569 0.306 RESID 87 (L): H 8.010 8.010 8.067 -0.057 RESID 88 (A): N 122.123 122.123 122.205 -0.082 RESID 88 (A): HA 4.134 4.134 3.924 0.210 RESID 88 (A): C 180.241 180.241 179.576 0.665 RESID 88 (A): CA 54.492 54.492 55.069 -0.577 RESID 88 (A): CB 17.859 17.859 17.932 -0.073 RESID 88 (A): H 7.981 7.981 7.774 0.207 RESID 89 (L): N 119.923 119.923 118.224 1.699 RESID 89 (L): HA 4.134 4.134 3.838 0.296 RESID 89 (L): C 178.981 178.981 179.341 -0.360 RESID 89 (L): CA 57.004 57.004 57.209 -0.205 RESID 89 (L): CB 41.945 41.945 41.392 0.554 RESID 89 (L): H 7.897 7.897 7.479 0.418 RESID 90 (K): N 120.679 120.679 118.592 2.087 RESID 90 (K): HA 4.176 4.176 3.953 0.223 RESID 90 (K): C 178.799 178.799 179.107 -0.308 RESID 90 (K): CA 58.199 58.199 58.864 -0.665 RESID 90 (K): CB 32.443 32.443 31.962 0.481 RESID 90 (K): H 7.913 7.913 7.687 0.226 RESID 91 (M): N 118.958 118.958 118.859 0.099 RESID 91 (M): HA 4.366 4.366 4.502 -0.136 RESID 91 (M): C 177.925 177.925 178.972 -1.047 RESID 91 (M): CA 57.121 57.121 57.467 -0.346 RESID 91 (M): CB 32.242 32.242 31.970 0.273 RESID 91 (M): H 8.392 8.392 8.173 0.219 RESID 92 (S): N 116.458 116.458 115.107 1.351 RESID 92 (S): HA 4.376 4.376 4.363 0.013 RESID 92 (S): C 175.910 175.910 176.968 -1.058 RESID 92 (S): CA 60.139 60.139 60.907 -0.768 RESID 92 (S): CB 63.292 63.292 62.945 0.347 RESID 92 (S): H 8.268 8.268 7.896 0.372 RESID 93 (E): N 122.379 122.379 121.837 0.542 RESID 93 (E): HA 4.208 4.208 4.058 0.150 RESID 93 (E): CA 57.993 57.993 59.050 -1.057 RESID 93 (E): CB 29.786 29.786 29.135 0.651 RESID 93 (E): H 8.255 8.255 7.703 0.552 RESID 94 (Q): C 177.043 177.043 178.555 -1.512 RESID 94 (Q): CA 57.109 57.109 59.104 -1.995 RESID 94 (Q): CB 28.971 28.971 28.622 0.349 RESID 95 (E): N 121.162 121.162 119.471 1.691 RESID 95 (E): HA 4.166 4.166 4.011 0.155 RESID 95 (E): C 177.150 177.150 177.812 -0.662 RESID 95 (E): CA 57.579 57.579 58.845 -1.266 RESID 95 (E): CB 29.982 29.982 29.389 0.593 RESID 95 (E): H 8.294 8.294 7.747 0.547 RESID 96 (A): N 123.599 123.599 120.031 3.568 RESID 96 (A): HA 4.313 4.313 4.169 0.144 RESID 96 (A): C 178.276 178.276 179.866 -1.590 RESID 96 (A): CA 53.182 53.182 54.351 -1.169 RESID 96 (A): CB 18.685 18.685 18.919 -0.234 RESID 96 (A): H 8.209 8.209 7.481 0.728 RESID 97 (R): N 119.759 119.759 116.525 3.234 RESID 97 (R): HA 4.292 4.292 4.109 0.183 RESID 97 (R): C 176.904 176.904 177.544 -0.640 RESID 97 (R): CA 56.702 56.702 58.376 -1.674 RESID 97 (R): CB 30.870 30.870 30.163 0.707 RESID 97 (R): H 8.123 8.123 7.919 0.204 RESID 98 (E): N 121.995 121.995 117.005 4.990 RESID 98 (E): HA 4.260 4.260 4.247 0.013 RESID 98 (E): C 176.939 176.939 176.563 0.376 RESID 98 (E): CA 56.950 56.950 56.673 0.277 RESID 98 (E): CB 30.051 30.051 29.681 0.370 RESID 98 (E): H 8.382 8.382 7.650 0.732 RESID 99 (V): N 121.412 121.412 121.070 0.342 RESID 99 (V): HA 4.071 4.071 3.934 0.137 RESID 99 (V): C 176.276 176.276 175.666 0.610 RESID 99 (V): CA 62.936 62.936 63.019 -0.083 RESID 99 (V): CB 32.750 32.750 32.066 0.684 RESID 99 (V): H 8.269 8.269 7.210 1.059 RESID 100 (N): N 122.455 122.455 126.514 -4.059 RESID 100 (N): HA 4.819 4.819 4.726 0.093 RESID 100 (N): C 175.671 175.671 175.926 -0.255 RESID 100 (N): CA 53.425 53.425 53.338 0.087 RESID 100 (N): CB 39.040 39.040 39.405 -0.365 RESID 100 (N): H 8.642 8.642 8.575 0.067 RESID 101 (S): N 117.265 117.265 119.167 -1.902 RESID 101 (S): HA 4.408 4.408 4.239 0.169 RESID 101 (S): C 175.147 175.147 176.173 -1.026 RESID 101 (S): CA 59.187 59.187 60.353 -1.166 RESID 101 (S): CB 63.672 63.672 63.335 0.337 RESID 101 (S): H 8.548 8.548 9.012 -0.464 RESID 102 (Q): N 122.686 122.686 119.461 3.225 RESID 102 (Q): HA 4.292 4.292 4.075 0.217 RESID 102 (Q): C 177.127 177.127 178.221 -1.094 RESID 102 (Q): CA 57.385 57.385 59.161 -1.776 RESID 102 (Q): CB 28.800 28.800 28.435 0.365 RESID 102 (Q): H 8.596 8.596 8.465 0.131 RESID 103 (E): N 121.071 121.071 119.725 1.346 RESID 103 (E): HA 4.176 4.176 4.014 0.162 RESID 103 (E): C 178.080 178.080 178.838 -0.758 RESID 103 (E): CA 58.301 58.301 59.495 -1.194 RESID 103 (E): CB 29.701 29.701 28.927 0.774 RESID 103 (E): H 8.502 8.502 8.092 0.410 RESID 104 (E): N 121.073 121.073 118.592 2.481 RESID 104 (E): C 178.186 178.186 178.989 -0.803 RESID 104 (E): H 8.389 8.389 7.874 0.515 RESID 105 (E): N 121.561 121.561 120.758 0.803 RESID 105 (E): C 178.380 178.380 178.757 -0.377 RESID 105 (E): H 8.454 8.454 7.940 0.514 RESID 106 (E): N 120.852 120.852 119.887 0.965 RESID 106 (E): C 178.758 178.758 179.002 -0.244 RESID 106 (E): H 8.473 8.473 8.354 0.119 RESID 107 (E): N 120.445 120.445 118.995 1.450 RESID 107 (E): C 178.661 178.661 179.157 -0.496 RESID 107 (E): H 8.396 8.396 7.880 0.516 RESID 108 (E): N 121.089 121.089 120.156 0.933 RESID 108 (E): C 178.454 178.454 179.343 -0.889 RESID 108 (E): H 8.139 8.139 7.676 0.463 RESID 109 (L): N 120.552 120.552 120.052 0.500 RESID 109 (L): HA 4.113 4.113 4.025 0.088 RESID 109 (L): C 180.104 180.104 179.116 0.988 RESID 109 (L): CA 57.910 57.910 57.678 0.232 RESID 109 (L): CB 41.691 41.691 41.770 -0.079 RESID 109 (L): H 8.097 8.097 8.265 -0.168 RESID 110 (L): N 121.275 121.275 120.304 0.971 RESID 110 (L): HA 4.239 4.239 3.965 0.274 RESID 110 (L): CA 57.495 57.495 58.080 -0.585 RESID 110 (L): CB 41.656 41.656 41.565 0.091 RESID 110 (L): H 7.964 7.964 8.320 -0.356 RESID 112 (K): N 120.602 120.602 119.720 0.882 RESID 112 (K): C 177.904 177.904 178.632 -0.728 RESID 112 (K): H 8.279 8.279 7.749 0.530 RESID 113 (A): N 122.972 122.972 122.144 0.828 RESID 113 (A): HA 4.282 4.282 4.280 0.002 RESID 113 (A): C 180.557 180.557 180.015 0.542 RESID 113 (A): CA 54.476 54.476 54.900 -0.424 RESID 113 (A): CB 18.266 18.266 18.368 -0.102 RESID 113 (A): H 7.992 7.992 8.014 -0.022 RESID 114 (I): N 120.299 120.299 118.964 1.335 RESID 114 (I): HA 3.849 3.849 3.605 0.244 RESID 114 (I): C 178.314 178.314 177.743 0.571 RESID 114 (I): CA 63.783 63.783 65.280 -1.497 RESID 114 (I): CB 38.331 38.331 37.845 0.486 RESID 114 (I): H 8.231 8.231 7.775 0.456 RESID 115 (A): N 124.227 124.227 121.895 2.332 RESID 115 (A): HA 4.208 4.208 3.952 0.256 RESID 115 (A): C 179.824 179.824 179.675 0.149 RESID 115 (A): CA 54.557 54.557 55.375 -0.818 RESID 115 (A): CB 18.281 18.281 17.979 0.302 RESID 115 (A): H 8.087 8.087 7.939 0.148 RESID 116 (E): N 118.344 118.344 118.836 -0.492 RESID 116 (E): HA 4.208 4.208 3.928 0.280 RESID 116 (E): C 178.142 178.142 179.338 -1.196 RESID 116 (E): CA 57.988 57.988 59.379 -1.391 RESID 116 (E): CB 29.653 29.653 29.491 0.162 RESID 116 (E): H 8.322 8.322 8.389 -0.067 RESID 117 (S): N 115.778 115.778 115.934 -0.156 RESID 117 (S): HA 4.380 4.380 4.177 0.203 RESID 117 (S): C 175.595 175.595 176.451 -0.856 RESID 117 (S): CA 59.926 59.926 61.614 -1.688 RESID 117 (S): CB 63.351 63.351 63.367 -0.016 RESID 117 (S): H 8.050 8.050 7.961 0.089 RESID 118 (L): N 122.792 122.792 120.524 2.268 RESID 118 (L): HA 4.282 4.282 4.257 0.025 RESID 118 (L): C 177.998 177.998 179.498 -1.500 RESID 118 (L): CA 56.141 56.141 57.263 -1.122 RESID 118 (L): CB 42.074 42.074 42.086 -0.012 RESID 118 (L): H 7.984 7.984 7.734 0.250 RESID 119 (N): N 118.030 118.030 117.227 0.803 RESID 119 (N): HA 4.703 4.703 4.601 0.102 RESID 119 (N): C 175.640 175.640 176.108 -0.468 RESID 119 (N): CA 53.761 53.761 54.579 -0.818 RESID 119 (N): CB 38.823 38.823 39.136 -0.313 RESID 119 (N): H 8.199 8.199 8.373 -0.174 RESID 120 (S): N 115.677 115.677 113.153 2.524 RESID 120 (S): HA 4.473 4.473 4.517 -0.044 RESID 120 (S): CA 58.803 58.803 58.441 0.362 RESID 120 (S): CB 63.708 63.708 62.998 0.710 RESID 120 (S): H 8.200 8.200 8.278 -0.078 RESID 123 (P): C 177.186 177.186 176.057 1.129 RESID 123 (P): CA 63.358 63.358 63.011 0.347 RESID 123 (P): CB 32.163 32.163 32.339 -0.176 RESID 124 (S): N 116.200 116.200 118.414 -2.214 RESID 124 (S): HA 4.990 4.990 4.370 0.620 RESID 124 (S): C 174.548 174.548 174.746 -0.198 RESID 124 (S): CA 58.600 58.600 57.938 0.662 RESID 124 (S): CB 63.727 63.727 63.934 -0.207 RESID 124 (S): H 8.596 8.596 8.207 0.389 RESID 125 (D): N 122.649 122.649 125.461 -2.812 RESID 125 (D): HA 4.608 4.608 4.674 -0.066 RESID 125 (D): C 176.378 176.378 177.483 -1.105 RESID 125 (D): CA 54.247 54.247 54.517 -0.270 RESID 125 (D): CB 41.080 41.080 41.661 -0.581 RESID 125 (D): H 8.427 8.427 8.621 -0.194 RESID 126 (A): N 124.975 124.975 126.210 -1.235 RESID 126 (A): HA 4.303 4.303 4.175 0.128 RESID 126 (A): C 178.138 178.138 177.967 0.171 RESID 126 (A): CA 53.067 53.067 54.391 -1.324 RESID 126 (A): CB 18.919 18.919 18.957 -0.038 RESID 126 (A): H 8.401 8.401 8.413 -0.012 RESID 127 (S): N 114.892 114.892 113.601 1.291 RESID 127 (S): HA 4.380 4.380 4.348 0.032 RESID 127 (S): C 174.582 174.582 174.749 -0.167 RESID 127 (S): CA 58.826 58.826 58.560 0.266 RESID 127 (S): CB 63.662 63.662 63.000 0.662 RESID 127 (S): H 8.403 8.403 7.898 0.505 RESID 128 (A): N 125.815 125.815 123.404 2.411 RESID 128 (A): HA 4.389 4.389 3.999 0.390 RESID 128 (A): C 177.957 177.957 177.014 0.943 RESID 128 (A): CA 52.712 52.712 53.536 -0.824 RESID 128 (A): CB 19.244 19.244 17.068 2.176 RESID 128 (A): H 8.266 8.266 7.821 0.445 RESID 129 (T): N 113.766 113.766 111.918 1.848 RESID 129 (T): HA 4.310 4.310 4.337 -0.027 RESID 129 (T): C 174.414 174.414 173.782 0.632 RESID 129 (T): CA 62.010 62.010 60.904 1.106 RESID 129 (T): CB 69.748 69.748 69.903 -0.155 RESID 129 (T): H 8.200 8.200 7.550 0.650 RESID 130 (R): N 124.611 124.611 123.468 1.143 RESID 130 (R): HA 4.450 4.450 4.400 0.050 RESID 130 (R): C 175.443 175.443 175.663 -0.220 RESID 130 (R): CA 55.979 55.979 56.089 -0.110 RESID 130 (R): CB 30.903 30.903 30.979 -0.076 RESID 130 (R): H 8.457 8.457 8.534 -0.077 N HA C CA CB H RESID -1 (G): 3.767 ----- -0.434 0.261 ----- 0.518 RESID 75 (K): 0.118 0.008 0.142 -0.030 -0.345 0.135 RESID 76 (I): 0.936 0.115 0.324 0.576 0.863 0.151 RESID 77 (A): -3.527 -0.154 0.468 1.273 -0.650 0.175 RESID 78 (Q): -0.841 0.013 0.505 0.039 0.457 -0.002 RESID 79 (M): -0.975 -0.043 -0.301 2.063 1.652 0.074 RESID 80 (T): -0.741 -0.190 -0.174 0.508 0.081 0.297 RESID 81 (E): -0.593 0.028 0.148 0.160 0.388 0.086 RESID 82 (E): -0.374 0.015 0.634 0.616 0.023 0.201 RESID 83 (E): 1.525 0.081 0.563 -0.290 0.345 0.312 RESID 84 (Q): 1.101 -0.039 0.491 0.478 0.305 0.437 RESID 85 (F): 1.104 0.110 0.969 -0.779 -0.137 0.429 RESID 86 (A): -0.429 0.250 0.704 -0.342 0.074 0.179 RESID 87 (L): 1.443 0.357 -0.563 -0.327 0.306 -0.057 RESID 88 (A): -0.082 0.210 0.665 -0.577 -0.073 0.207 RESID 89 (L): 1.699 0.296 -0.360 -0.205 0.554 0.418 RESID 90 (K): 2.087 0.223 -0.308 -0.665 0.481 0.226 RESID 91 (M): 0.099 -0.136 -1.047 -0.346 0.273 0.219 RESID 92 (S): 1.351 0.013 -1.058 -0.768 0.347 0.372 RESID 93 (E): 0.542 0.150 ----- -1.057 0.651 0.552 RESID 94 (Q): ----- ----- -1.512 -1.995 0.349 ----- RESID 95 (E): 1.691 0.155 -0.662 -1.266 0.593 0.547 RESID 96 (A): 3.568 0.144 -1.590 -1.169 -0.234 0.728 RESID 97 (R): 3.234 0.183 -0.640 -1.674 0.707 0.204 RESID 98 (E): 4.990 0.013 0.376 0.277 0.370 0.732 RESID 99 (V): 0.342 0.137 0.610 -0.083 0.684 1.059 RESID 100 (N): -4.059 0.093 -0.255 0.087 -0.365 0.067 RESID 101 (S): -1.902 0.169 -1.026 -1.166 0.337 -0.464 RESID 102 (Q): 3.225 0.217 -1.094 -1.776 0.365 0.131 RESID 103 (E): 1.346 0.162 -0.758 -1.194 0.774 0.410 RESID 104 (E): 2.481 ----- -0.803 ----- ----- 0.515 RESID 105 (E): 0.803 ----- -0.377 ----- ----- 0.514 RESID 106 (E): 0.965 ----- -0.244 ----- ----- 0.119 RESID 107 (E): 1.450 ----- -0.496 ----- ----- 0.516 RESID 108 (E): 0.933 ----- -0.889 ----- ----- 0.463 RESID 109 (L): 0.500 0.088 0.988 0.232 -0.079 -0.168 RESID 110 (L): 0.971 0.274 ----- -0.585 0.091 -0.356 RESID 112 (K): 0.882 ----- -0.728 ----- ----- 0.530 RESID 113 (A): 0.828 0.002 0.542 -0.424 -0.102 -0.022 RESID 114 (I): 1.335 0.244 0.571 -1.497 0.486 0.456 RESID 115 (A): 2.332 0.256 0.149 -0.818 0.302 0.148 RESID 116 (E): -0.492 0.280 -1.196 -1.391 0.162 -0.067 RESID 117 (S): -0.156 0.203 -0.856 -1.688 -0.016 0.089 RESID 118 (L): 2.268 0.025 -1.500 -1.122 -0.012 0.250 RESID 119 (N): 0.803 0.102 -0.468 -0.818 -0.313 -0.174 RESID 120 (S): 2.524 -0.044 ----- 0.362 0.710 -0.078 RESID 123 (P): ----- ----- 1.129 0.347 -0.176 ----- RESID 124 (S): -2.214 0.620 -0.198 0.662 -0.207 0.389 RESID 125 (D): -2.812 -0.066 -1.105 -0.270 -0.581 -0.194 RESID 126 (A): -1.235 0.128 0.171 -1.324 -0.038 -0.012 RESID 127 (S): 1.291 0.032 -0.167 0.266 0.662 0.505 RESID 128 (A): 2.411 0.390 0.943 -0.824 2.176 0.445 RESID 129 (T): 1.848 -0.027 0.632 1.106 -0.155 0.650 RESID 130 (R): 1.143 0.050 -0.220 -0.110 -0.076 -0.077 DATA CS_STAT_INFO N RMS: 1.937 ppm Count: 53 Average Difference: -0.803 +/- 1.780 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 48 Average Difference: -0.129 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.736 ppm Count: 52 Average Difference: 0.178 +/- 0.721 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 49 Average Difference: 0.356 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.562 ppm Count: 48 Average Difference: -0.255 +/- 0.506 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 53 Average Difference: -0.262 +/- 0.314 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 121.557 1.239 RESID -2 (L): HA 4.345 4.345 3.899 0.446 RESID -2 (L): C 178.154 178.154 176.531 1.623 RESID -2 (L): CA 55.592 55.592 56.026 -0.434 RESID -2 (L): CB 42.228 42.228 41.460 0.768 RESID -2 (L): H 8.704 8.704 8.641 0.063 RESID -1 (G): N 110.002 110.002 104.785 5.217 RESID -1 (G): C 174.468 174.468 174.594 -0.126 RESID -1 (G): CA 45.323 45.323 45.106 0.217 RESID -1 (G): H 8.548 8.548 7.880 0.668 RESID 75 (K): N 123.250 123.250 123.046 0.204 RESID 75 (K): HA 4.303 4.303 4.260 0.043 RESID 75 (K): C 176.826 176.826 176.545 0.281 RESID 75 (K): CA 56.381 56.381 56.226 0.155 RESID 75 (K): CB 32.874 32.874 32.972 -0.098 RESID 75 (K): H 8.447 8.447 8.176 0.271 RESID 76 (I): N 123.138 123.138 121.654 1.484 RESID 76 (I): HA 4.092 4.092 4.015 0.077 RESID 76 (I): C 176.311 176.311 176.387 -0.076 RESID 76 (I): CA 61.588 61.588 60.787 0.801 RESID 76 (I): CB 38.569 38.569 37.670 0.899 RESID 76 (I): H 8.315 8.315 8.181 0.134 RESID 77 (A): N 127.035 127.035 130.683 -3.648 RESID 77 (A): HA 4.258 4.258 4.229 0.029 RESID 77 (A): C 177.642 177.642 177.156 0.486 RESID 77 (A): CA 52.835 52.835 51.598 1.237 RESID 77 (A): CB 19.100 19.100 19.471 -0.371 RESID 77 (A): H 8.446 8.446 7.986 0.460 RESID 78 (Q): N 119.150 119.150 121.229 -2.079 RESID 78 (Q): HA 4.313 4.313 4.249 0.064 RESID 78 (Q): C 176.025 176.025 175.894 0.131 RESID 78 (Q): CA 55.721 55.721 56.058 -0.337 RESID 78 (Q): CB 29.531 29.531 29.384 0.147 RESID 78 (Q): H 8.323 8.323 8.375 -0.052 RESID 79 (M): N 122.456 122.456 122.547 -0.091 RESID 79 (M): HA 4.619 4.619 4.476 0.143 RESID 79 (M): C 177.080 177.080 177.020 0.060 RESID 79 (M): CA 56.021 56.021 55.329 0.692 RESID 79 (M): CB 34.723 34.723 33.346 1.377 RESID 79 (M): H 8.410 8.410 8.400 0.010 RESID 80 (T): N 115.145 115.145 115.195 -0.050 RESID 80 (T): HA 4.390 4.390 4.414 -0.024 RESID 80 (T): C 175.463 175.463 175.373 0.090 RESID 80 (T): CA 61.546 61.546 61.029 0.517 RESID 80 (T): CB 70.845 70.845 70.543 0.302 RESID 80 (T): H 8.915 8.915 8.814 0.101 RESID 81 (E): N 122.254 122.254 122.302 -0.048 RESID 81 (E): HA 4.007 4.007 4.032 -0.025 RESID 81 (E): C 178.734 178.734 178.749 -0.015 RESID 81 (E): CA 59.798 59.798 60.236 -0.438 RESID 81 (E): CB 29.394 29.394 29.303 0.091 RESID 81 (E): H 9.076 9.076 9.017 0.059 RESID 82 (E): N 119.436 119.436 118.491 0.945 RESID 82 (E): HA 4.123 4.123 4.130 -0.007 RESID 82 (E): C 179.545 179.545 179.050 0.495 RESID 82 (E): CA 59.825 59.825 59.402 0.423 RESID 82 (E): CB 29.268 29.268 29.136 0.132 RESID 82 (E): H 8.839 8.839 8.740 0.099 RESID 83 (E): N 121.597 121.597 119.385 2.212 RESID 83 (E): HA 4.102 4.102 4.026 0.076 RESID 83 (E): C 179.440 179.440 179.376 0.064 RESID 83 (E): CA 58.903 58.903 59.275 -0.372 RESID 83 (E): CB 30.027 30.027 29.475 0.552 RESID 83 (E): H 8.029 8.029 7.700 0.329 RESID 84 (Q): N 120.565 120.565 118.424 2.141 RESID 84 (Q): HA 4.029 4.029 4.103 -0.074 RESID 84 (Q): C 178.689 178.689 178.290 0.399 RESID 84 (Q): CA 59.019 59.019 58.504 0.515 RESID 84 (Q): CB 28.613 28.613 28.448 0.165 RESID 84 (Q): H 8.575 8.575 7.910 0.665 RESID 85 (F): N 121.525 121.525 121.263 0.262 RESID 85 (F): HA 4.229 4.229 4.074 0.155 RESID 85 (F): C 177.713 177.713 176.737 0.976 RESID 85 (F): CA 60.323 60.323 61.157 -0.834 RESID 85 (F): CB 38.720 38.720 38.843 -0.123 RESID 85 (F): H 8.483 8.483 8.394 0.089 RESID 86 (A): N 121.849 121.849 122.114 -0.265 RESID 86 (A): HA 4.144 4.144 3.801 0.343 RESID 86 (A): C 180.283 180.283 179.253 1.030 RESID 86 (A): CA 54.695 54.695 55.180 -0.485 RESID 86 (A): CB 18.212 18.212 18.368 -0.156 RESID 86 (A): H 8.072 8.072 7.954 0.118 RESID 87 (L): N 120.459 120.459 118.921 1.538 RESID 87 (L): HA 4.218 4.218 4.004 0.214 RESID 87 (L): C 178.387 178.387 179.078 -0.691 RESID 87 (L): CA 57.257 57.257 57.272 -0.015 RESID 87 (L): CB 41.875 41.875 40.749 1.126 RESID 87 (L): H 8.010 8.010 8.015 -0.005 RESID 88 (A): N 122.123 122.123 122.490 -0.367 RESID 88 (A): HA 4.134 4.134 3.929 0.205 RESID 88 (A): C 180.241 180.241 179.853 0.388 RESID 88 (A): CA 54.492 54.492 55.159 -0.667 RESID 88 (A): CB 17.859 17.859 18.029 -0.171 RESID 88 (A): H 7.981 7.981 7.940 0.041 RESID 89 (L): N 119.923 119.923 118.547 1.376 RESID 89 (L): HA 4.134 4.134 3.737 0.397 RESID 89 (L): C 178.981 178.981 178.835 0.146 RESID 89 (L): CA 57.004 57.004 57.485 -0.481 RESID 89 (L): CB 41.945 41.945 41.347 0.598 RESID 89 (L): H 7.897 7.897 7.567 0.330 RESID 90 (K): N 120.679 120.679 120.065 0.614 RESID 90 (K): HA 4.176 4.176 4.145 0.031 RESID 90 (K): C 178.799 178.799 179.061 -0.262 RESID 90 (K): CA 58.199 58.199 59.182 -0.983 RESID 90 (K): CB 32.443 32.443 32.483 -0.040 RESID 90 (K): H 7.913 7.913 7.567 0.346 RESID 91 (M): N 118.958 118.958 118.619 0.339 RESID 91 (M): HA 4.366 4.366 4.531 -0.165 RESID 91 (M): C 177.925 177.925 178.744 -0.819 RESID 91 (M): CA 57.121 57.121 57.247 -0.126 RESID 91 (M): CB 32.242 32.242 31.630 0.612 RESID 91 (M): H 8.392 8.392 8.162 0.230 RESID 92 (S): N 116.458 116.458 115.707 0.751 RESID 92 (S): HA 4.376 4.376 4.102 0.274 RESID 92 (S): C 175.910 175.910 176.936 -1.026 RESID 92 (S): CA 60.139 60.139 62.200 -2.061 RESID 92 (S): CB 63.292 63.292 62.914 0.378 RESID 92 (S): H 8.268 8.268 8.002 0.266 RESID 93 (E): N 122.379 122.379 121.464 0.915 RESID 93 (E): HA 4.208 4.208 3.950 0.258 RESID 93 (E): CA 57.993 57.993 59.308 -1.315 RESID 93 (E): CB 29.786 29.786 29.427 0.359 RESID 93 (E): H 8.255 8.255 7.916 0.339 RESID 94 (Q): C 177.043 177.043 178.863 -1.820 RESID 94 (Q): CA 57.109 57.109 59.006 -1.897 RESID 94 (Q): CB 28.971 28.971 28.716 0.255 RESID 95 (E): N 121.162 121.162 120.104 1.058 RESID 95 (E): HA 4.166 4.166 4.408 -0.242 RESID 95 (E): C 177.150 177.150 178.722 -1.572 RESID 95 (E): CA 57.579 57.579 58.347 -0.769 RESID 95 (E): CB 29.982 29.982 29.309 0.673 RESID 95 (E): H 8.294 8.294 8.029 0.265 RESID 96 (A): N 123.599 123.599 121.824 1.775 RESID 96 (A): HA 4.313 4.313 4.120 0.193 RESID 96 (A): C 178.276 178.276 179.605 -1.329 RESID 96 (A): CA 53.182 53.182 54.483 -1.302 RESID 96 (A): CB 18.685 18.685 18.300 0.385 RESID 96 (A): H 8.209 8.209 8.188 0.021 RESID 97 (R): N 119.759 119.759 116.633 3.126 RESID 97 (R): HA 4.292 4.292 4.064 0.228 RESID 97 (R): C 176.904 176.904 177.595 -0.691 RESID 97 (R): CA 56.702 56.702 58.430 -1.728 RESID 97 (R): CB 30.870 30.870 30.165 0.705 RESID 97 (R): H 8.123 8.123 7.388 0.735 RESID 98 (E): N 121.995 121.995 116.483 5.512 RESID 98 (E): HA 4.260 4.260 4.264 -0.004 RESID 98 (E): C 176.939 176.939 176.700 0.239 RESID 98 (E): CA 56.950 56.950 56.842 0.108 RESID 98 (E): CB 30.051 30.051 29.542 0.509 RESID 98 (E): H 8.382 8.382 7.645 0.737 RESID 99 (V): N 121.412 121.412 120.078 1.334 RESID 99 (V): HA 4.071 4.071 3.933 0.138 RESID 99 (V): C 176.276 176.276 176.132 0.144 RESID 99 (V): CA 62.936 62.936 62.224 0.712 RESID 99 (V): CB 32.750 32.750 32.078 0.672 RESID 99 (V): H 8.269 8.269 7.410 0.859 RESID 100 (N): N 122.455 122.455 125.945 -3.490 RESID 100 (N): HA 4.819 4.819 4.573 0.246 RESID 100 (N): C 175.671 175.671 176.527 -0.856 RESID 100 (N): CA 53.425 53.425 53.924 -0.499 RESID 100 (N): CB 39.040 39.040 39.111 -0.071 RESID 100 (N): H 8.642 8.642 8.454 0.188 RESID 101 (S): N 117.265 117.265 117.372 -0.107 RESID 101 (S): HA 4.408 4.408 4.140 0.268 RESID 101 (S): C 175.147 175.147 176.126 -0.979 RESID 101 (S): CA 59.187 59.187 62.169 -2.982 RESID 101 (S): CB 63.672 63.672 63.267 0.405 RESID 101 (S): H 8.548 8.548 8.727 -0.179 RESID 102 (Q): N 122.686 122.686 119.235 3.451 RESID 102 (Q): HA 4.292 4.292 4.068 0.224 RESID 102 (Q): C 177.127 177.127 178.006 -0.879 RESID 102 (Q): CA 57.385 57.385 58.756 -1.371 RESID 102 (Q): CB 28.800 28.800 28.012 0.788 RESID 102 (Q): H 8.596 8.596 8.539 0.057 RESID 103 (E): N 121.071 121.071 119.869 1.202 RESID 103 (E): HA 4.176 4.176 4.211 -0.035 RESID 103 (E): C 178.080 178.080 179.058 -0.978 RESID 103 (E): CA 58.301 58.301 58.919 -0.618 RESID 103 (E): CB 29.701 29.701 29.253 0.448 RESID 103 (E): H 8.502 8.502 8.389 0.113 RESID 104 (E): N 121.073 121.073 120.920 0.153 RESID 104 (E): C 178.186 178.186 178.694 -0.508 RESID 104 (E): H 8.389 8.389 8.370 0.019 RESID 105 (E): N 121.561 121.561 118.555 3.006 RESID 105 (E): C 178.380 178.380 179.252 -0.872 RESID 105 (E): H 8.454 8.454 7.869 0.585 RESID 106 (E): N 120.852 120.852 118.966 1.886 RESID 106 (E): C 178.758 178.758 179.084 -0.326 RESID 106 (E): H 8.473 8.473 7.864 0.609 RESID 107 (E): N 120.445 120.445 119.768 0.677 RESID 107 (E): C 178.661 178.661 179.030 -0.369 RESID 107 (E): H 8.396 8.396 7.707 0.689 RESID 108 (E): N 121.089 121.089 120.546 0.543 RESID 108 (E): C 178.454 178.454 178.951 -0.497 RESID 108 (E): H 8.139 8.139 8.386 -0.247 RESID 109 (L): N 120.552 120.552 119.809 0.743 RESID 109 (L): HA 4.113 4.113 4.007 0.106 RESID 109 (L): C 180.104 180.104 179.204 0.900 RESID 109 (L): CA 57.910 57.910 57.897 0.013 RESID 109 (L): CB 41.691 41.691 41.848 -0.157 RESID 109 (L): H 8.097 8.097 7.672 0.425 RESID 110 (L): N 121.275 121.275 119.037 2.238 RESID 110 (L): HA 4.239 4.239 3.949 0.290 RESID 110 (L): CA 57.495 57.495 57.806 -0.311 RESID 110 (L): CB 41.656 41.656 41.403 0.253 RESID 110 (L): H 7.964 7.964 7.645 0.319 RESID 112 (K): N 120.602 120.602 120.423 0.179 RESID 112 (K): C 177.904 177.904 178.556 -0.652 RESID 112 (K): H 8.279 8.279 8.208 0.071 RESID 113 (A): N 122.972 122.972 122.044 0.928 RESID 113 (A): HA 4.282 4.282 4.337 -0.055 RESID 113 (A): C 180.557 180.557 180.001 0.556 RESID 113 (A): CA 54.476 54.476 54.837 -0.361 RESID 113 (A): CB 18.266 18.266 18.296 -0.030 RESID 113 (A): H 7.992 7.992 7.568 0.424 RESID 114 (I): N 120.299 120.299 118.988 1.311 RESID 114 (I): HA 3.849 3.849 3.616 0.233 RESID 114 (I): C 178.314 178.314 177.724 0.590 RESID 114 (I): CA 63.783 63.783 65.273 -1.490 RESID 114 (I): CB 38.331 38.331 37.870 0.461 RESID 114 (I): H 8.231 8.231 7.652 0.579 RESID 115 (A): N 124.227 124.227 122.413 1.814 RESID 115 (A): HA 4.208 4.208 3.968 0.240 RESID 115 (A): C 179.824 179.824 179.584 0.240 RESID 115 (A): CA 54.557 54.557 55.333 -0.776 RESID 115 (A): CB 18.281 18.281 18.153 0.128 RESID 115 (A): H 8.087 8.087 8.056 0.031 RESID 116 (E): N 118.344 118.344 118.640 -0.296 RESID 116 (E): HA 4.208 4.208 3.941 0.267 RESID 116 (E): C 178.142 178.142 179.315 -1.173 RESID 116 (E): CA 57.988 57.988 59.362 -1.374 RESID 116 (E): CB 29.653 29.653 29.546 0.107 RESID 116 (E): H 8.322 8.322 8.293 0.029 RESID 117 (S): N 115.778 115.778 115.771 0.007 RESID 117 (S): HA 4.380 4.380 4.173 0.207 RESID 117 (S): C 175.595 175.595 176.402 -0.807 RESID 117 (S): CA 59.926 59.926 62.456 -2.530 RESID 117 (S): CB 63.351 63.351 63.138 0.213 RESID 117 (S): H 8.050 8.050 7.807 0.243 RESID 118 (L): N 122.792 122.792 121.633 1.159 RESID 118 (L): HA 4.282 4.282 3.952 0.330 RESID 118 (L): C 177.998 177.998 178.703 -0.705 RESID 118 (L): CA 56.141 56.141 57.483 -1.342 RESID 118 (L): CB 42.074 42.074 41.795 0.279 RESID 118 (L): H 7.984 7.984 7.795 0.189 RESID 119 (N): N 118.030 118.030 116.774 1.256 RESID 119 (N): HA 4.703 4.703 4.607 0.096 RESID 119 (N): C 175.640 175.640 177.148 -1.508 RESID 119 (N): CA 53.761 53.761 55.358 -1.597 RESID 119 (N): CB 38.823 38.823 38.380 0.443 RESID 119 (N): H 8.199 8.199 8.104 0.095 RESID 120 (S): N 115.677 115.677 114.827 0.850 RESID 120 (S): HA 4.473 4.473 4.454 0.019 RESID 120 (S): CA 58.803 58.803 59.079 -0.276 RESID 120 (S): CB 63.708 63.708 63.985 -0.277 RESID 120 (S): H 8.200 8.200 7.976 0.224 RESID 123 (P): C 177.186 177.186 176.787 0.399 RESID 123 (P): CA 63.358 63.358 63.051 0.307 RESID 123 (P): CB 32.163 32.163 32.436 -0.273 RESID 124 (S): N 116.200 116.200 118.735 -2.535 RESID 124 (S): HA 4.990 4.990 4.259 0.731 RESID 124 (S): C 174.548 174.548 174.555 -0.007 RESID 124 (S): CA 58.600 58.600 58.055 0.545 RESID 124 (S): CB 63.727 63.727 64.117 -0.390 RESID 124 (S): H 8.596 8.596 8.181 0.415 RESID 125 (D): N 122.649 122.649 125.121 -2.472 RESID 125 (D): HA 4.608 4.608 4.522 0.086 RESID 125 (D): C 176.378 176.378 176.840 -0.462 RESID 125 (D): CA 54.247 54.247 54.969 -0.722 RESID 125 (D): CB 41.080 41.080 41.853 -0.773 RESID 125 (D): H 8.427 8.427 8.385 0.042 RESID 126 (A): N 124.975 124.975 128.512 -3.537 RESID 126 (A): HA 4.303 4.303 4.099 0.204 RESID 126 (A): C 178.138 178.138 178.464 -0.326 RESID 126 (A): CA 53.067 53.067 54.124 -1.057 RESID 126 (A): CB 18.919 18.919 19.037 -0.118 RESID 126 (A): H 8.401 8.401 8.600 -0.199 RESID 127 (S): N 114.892 114.892 112.907 1.985 RESID 127 (S): HA 4.380 4.380 4.345 0.035 RESID 127 (S): C 174.582 174.582 175.393 -0.811 RESID 127 (S): CA 58.826 58.826 60.202 -1.376 RESID 127 (S): CB 63.662 63.662 63.937 -0.275 RESID 127 (S): H 8.403 8.403 8.781 -0.378 RESID 128 (A): N 125.815 125.815 121.343 4.472 RESID 128 (A): HA 4.389 4.389 4.055 0.334 RESID 128 (A): C 177.957 177.957 176.943 1.014 RESID 128 (A): CA 52.712 52.712 53.916 -1.204 RESID 128 (A): CB 19.244 19.244 17.210 2.034 RESID 128 (A): H 8.266 8.266 7.680 0.586 RESID 129 (T): N 113.766 113.766 117.468 -3.702 RESID 129 (T): HA 4.310 4.310 4.346 -0.036 RESID 129 (T): C 174.414 174.414 173.740 0.674 RESID 129 (T): CA 62.010 62.010 62.499 -0.489 RESID 129 (T): CB 69.748 69.748 69.359 0.389 RESID 129 (T): H 8.200 8.200 7.830 0.370 RESID 130 (R): N 124.611 124.611 127.020 -2.409 RESID 130 (R): HA 4.450 4.450 4.355 0.095 RESID 130 (R): C 175.443 175.443 176.165 -0.722 RESID 130 (R): CA 55.979 55.979 56.646 -0.667 RESID 130 (R): CB 30.903 30.903 31.032 -0.129 RESID 130 (R): H 8.457 8.457 8.611 -0.154 N HA C CA CB H RESID -1 (G): 5.217 ----- -0.126 0.217 ----- 0.668 RESID 75 (K): 0.204 0.043 0.281 0.155 -0.098 0.271 RESID 76 (I): 1.484 0.077 -0.076 0.801 0.899 0.134 RESID 77 (A): -3.648 0.029 0.486 1.237 -0.371 0.460 RESID 78 (Q): -2.079 0.064 0.131 -0.337 0.147 -0.052 RESID 79 (M): -0.091 0.143 0.060 0.692 1.377 0.010 RESID 80 (T): -0.050 -0.024 0.090 0.517 0.302 0.101 RESID 81 (E): -0.048 -0.025 -0.015 -0.438 0.091 0.059 RESID 82 (E): 0.945 -0.007 0.495 0.423 0.132 0.099 RESID 83 (E): 2.212 0.076 0.064 -0.372 0.552 0.329 RESID 84 (Q): 2.141 -0.074 0.399 0.515 0.165 0.665 RESID 85 (F): 0.262 0.155 0.976 -0.834 -0.123 0.089 RESID 86 (A): -0.265 0.343 1.030 -0.485 -0.156 0.118 RESID 87 (L): 1.538 0.214 -0.691 -0.015 1.126 -0.005 RESID 88 (A): -0.367 0.205 0.388 -0.667 -0.171 0.041 RESID 89 (L): 1.376 0.397 0.146 -0.481 0.598 0.330 RESID 90 (K): 0.614 0.031 -0.262 -0.983 -0.040 0.346 RESID 91 (M): 0.339 -0.165 -0.819 -0.126 0.612 0.230 RESID 92 (S): 0.751 0.274 -1.026 -2.061 0.378 0.266 RESID 93 (E): 0.915 0.258 ----- -1.315 0.359 0.339 RESID 94 (Q): ----- ----- -1.820 -1.897 0.255 ----- RESID 95 (E): 1.058 -0.242 -1.572 -0.769 0.673 0.265 RESID 96 (A): 1.775 0.193 -1.329 -1.302 0.385 0.021 RESID 97 (R): 3.126 0.228 -0.691 -1.728 0.705 0.735 RESID 98 (E): 5.512 -0.004 0.239 0.108 0.509 0.737 RESID 99 (V): 1.334 0.138 0.144 0.712 0.672 0.859 RESID 100 (N): -3.490 0.246 -0.856 -0.499 -0.071 0.188 RESID 101 (S): -0.107 0.268 -0.979 -2.982 0.405 -0.179 RESID 102 (Q): 3.451 0.224 -0.879 -1.371 0.788 0.057 RESID 103 (E): 1.202 -0.035 -0.978 -0.618 0.448 0.113 RESID 104 (E): 0.153 ----- -0.508 ----- ----- 0.019 RESID 105 (E): 3.006 ----- -0.872 ----- ----- 0.585 RESID 106 (E): 1.886 ----- -0.326 ----- ----- 0.609 RESID 107 (E): 0.677 ----- -0.369 ----- ----- 0.689 RESID 108 (E): 0.543 ----- -0.497 ----- ----- -0.247 RESID 109 (L): 0.743 0.106 0.900 0.013 -0.157 0.425 RESID 110 (L): 2.238 0.290 ----- -0.311 0.253 0.319 RESID 112 (K): 0.179 ----- -0.652 ----- ----- 0.071 RESID 113 (A): 0.928 -0.055 0.556 -0.361 -0.030 0.424 RESID 114 (I): 1.311 0.233 0.590 -1.490 0.461 0.579 RESID 115 (A): 1.814 0.240 0.240 -0.776 0.128 0.031 RESID 116 (E): -0.296 0.267 -1.173 -1.374 0.107 0.029 RESID 117 (S): 0.007 0.207 -0.807 -2.530 0.213 0.243 RESID 118 (L): 1.159 0.330 -0.705 -1.342 0.279 0.189 RESID 119 (N): 1.256 0.096 -1.508 -1.597 0.443 0.095 RESID 120 (S): 0.850 0.019 ----- -0.276 -0.277 0.224 RESID 123 (P): ----- ----- 0.399 0.307 -0.273 ----- RESID 124 (S): -2.535 0.731 -0.007 0.545 -0.390 0.415 RESID 125 (D): -2.472 0.086 -0.462 -0.722 -0.773 0.042 RESID 126 (A): -3.537 0.204 -0.326 -1.057 -0.118 -0.199 RESID 127 (S): 1.985 0.035 -0.811 -1.376 -0.275 -0.378 RESID 128 (A): 4.472 0.334 1.014 -1.204 2.034 0.586 RESID 129 (T): -3.702 -0.036 0.674 -0.489 0.389 0.370 RESID 130 (R): -2.409 0.095 -0.722 -0.667 -0.129 -0.154 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 53 Average Difference: -0.657 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 48 Average Difference: -0.153 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 52 Average Difference: 0.210 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 49 Average Difference: 0.593 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.560 ppm Count: 48 Average Difference: -0.275 +/- 0.493 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 53 Average Difference: -0.233 +/- 0.277 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 122.951 -0.155 RESID -2 (L): HA 4.345 4.345 4.104 0.241 RESID -2 (L): C 178.154 178.154 178.604 -0.450 RESID -2 (L): CA 55.592 55.592 55.819 -0.227 RESID -2 (L): CB 42.228 42.228 41.727 0.501 RESID -2 (L): H 8.704 8.704 8.400 0.304 RESID -1 (G): N 110.002 110.002 105.325 4.677 RESID -1 (G): C 174.468 174.468 174.786 -0.318 RESID -1 (G): CA 45.323 45.323 44.950 0.373 RESID -1 (G): H 8.548 8.548 8.158 0.390 RESID 75 (K): N 123.250 123.250 123.462 -0.212 RESID 75 (K): HA 4.303 4.303 4.276 0.027 RESID 75 (K): C 176.826 176.826 176.574 0.252 RESID 75 (K): CA 56.381 56.381 56.055 0.326 RESID 75 (K): CB 32.874 32.874 33.062 -0.188 RESID 75 (K): H 8.447 8.447 8.234 0.213 RESID 76 (I): N 123.138 123.138 123.288 -0.150 RESID 76 (I): HA 4.092 4.092 4.097 -0.005 RESID 76 (I): C 176.311 176.311 176.481 -0.170 RESID 76 (I): CA 61.588 61.588 60.745 0.843 RESID 76 (I): CB 38.569 38.569 37.265 1.304 RESID 76 (I): H 8.315 8.315 8.385 -0.070 RESID 77 (A): N 127.035 127.035 130.686 -3.651 RESID 77 (A): HA 4.258 4.258 4.353 -0.095 RESID 77 (A): C 177.642 177.642 177.029 0.613 RESID 77 (A): CA 52.835 52.835 51.819 1.016 RESID 77 (A): CB 19.100 19.100 19.702 -0.602 RESID 77 (A): H 8.446 8.446 8.096 0.350 RESID 78 (Q): N 119.150 119.150 120.372 -1.222 RESID 78 (Q): HA 4.313 4.313 4.360 -0.047 RESID 78 (Q): C 176.025 176.025 175.669 0.356 RESID 78 (Q): CA 55.721 55.721 55.649 0.072 RESID 78 (Q): CB 29.531 29.531 29.427 0.104 RESID 78 (Q): H 8.323 8.323 8.292 0.031 RESID 79 (M): N 122.456 122.456 122.354 0.102 RESID 79 (M): HA 4.619 4.619 4.562 0.057 RESID 79 (M): C 177.080 177.080 176.618 0.462 RESID 79 (M): CA 56.021 56.021 54.507 1.514 RESID 79 (M): CB 34.723 34.723 32.956 1.767 RESID 79 (M): H 8.410 8.410 8.327 0.083 RESID 80 (T): N 115.145 115.145 114.024 1.121 RESID 80 (T): HA 4.390 4.390 4.403 -0.013 RESID 80 (T): C 175.463 175.463 175.393 0.070 RESID 80 (T): CA 61.546 61.546 61.025 0.521 RESID 80 (T): CB 70.845 70.845 70.378 0.467 RESID 80 (T): H 8.915 8.915 8.061 0.854 RESID 81 (E): N 122.254 122.254 120.958 1.296 RESID 81 (E): HA 4.007 4.007 3.981 0.026 RESID 81 (E): C 178.734 178.734 179.017 -0.283 RESID 81 (E): CA 59.798 59.798 60.653 -0.855 RESID 81 (E): CB 29.394 29.394 29.257 0.137 RESID 81 (E): H 9.076 9.076 8.921 0.155 RESID 82 (E): N 119.436 119.436 119.133 0.303 RESID 82 (E): HA 4.123 4.123 4.081 0.042 RESID 82 (E): C 179.545 179.545 178.933 0.612 RESID 82 (E): CA 59.825 59.825 59.606 0.219 RESID 82 (E): CB 29.268 29.268 29.295 -0.027 RESID 82 (E): H 8.839 8.839 8.730 0.109 RESID 83 (E): N 121.597 121.597 118.907 2.690 RESID 83 (E): HA 4.102 4.102 4.056 0.046 RESID 83 (E): C 179.440 179.440 179.484 -0.044 RESID 83 (E): CA 58.903 58.903 59.344 -0.441 RESID 83 (E): CB 30.027 30.027 29.260 0.767 RESID 83 (E): H 8.029 8.029 7.599 0.430 RESID 84 (Q): N 120.565 120.565 119.175 1.390 RESID 84 (Q): HA 4.029 4.029 4.123 -0.094 RESID 84 (Q): C 178.689 178.689 178.484 0.205 RESID 84 (Q): CA 59.019 59.019 58.497 0.522 RESID 84 (Q): CB 28.613 28.613 28.423 0.190 RESID 84 (Q): H 8.575 8.575 7.852 0.723 RESID 85 (F): N 121.525 121.525 120.874 0.651 RESID 85 (F): HA 4.229 4.229 4.106 0.123 RESID 85 (F): C 177.713 177.713 176.731 0.982 RESID 85 (F): CA 60.323 60.323 60.982 -0.659 RESID 85 (F): CB 38.720 38.720 38.982 -0.262 RESID 85 (F): H 8.483 8.483 8.437 0.046 RESID 86 (A): N 121.849 121.849 122.085 -0.236 RESID 86 (A): HA 4.144 4.144 3.878 0.266 RESID 86 (A): C 180.283 180.283 179.140 1.143 RESID 86 (A): CA 54.695 54.695 54.991 -0.296 RESID 86 (A): CB 18.212 18.212 17.996 0.216 RESID 86 (A): H 8.072 8.072 8.477 -0.405 RESID 87 (L): N 120.459 120.459 119.894 0.565 RESID 87 (L): HA 4.218 4.218 3.892 0.326 RESID 87 (L): C 178.387 178.387 178.357 0.030 RESID 87 (L): CA 57.257 57.257 57.860 -0.603 RESID 87 (L): CB 41.875 41.875 41.802 0.073 RESID 87 (L): H 8.010 8.010 7.748 0.262 RESID 88 (A): N 122.123 122.123 122.010 0.113 RESID 88 (A): HA 4.134 4.134 3.936 0.198 RESID 88 (A): C 180.241 180.241 179.687 0.554 RESID 88 (A): CA 54.492 54.492 55.116 -0.624 RESID 88 (A): CB 17.859 17.859 18.029 -0.170 RESID 88 (A): H 7.981 7.981 7.632 0.349 RESID 89 (L): N 119.923 119.923 118.435 1.488 RESID 89 (L): HA 4.134 4.134 3.909 0.225 RESID 89 (L): C 178.981 178.981 178.962 0.019 RESID 89 (L): CA 57.004 57.004 57.465 -0.460 RESID 89 (L): CB 41.945 41.945 40.684 1.261 RESID 89 (L): H 7.897 7.897 7.483 0.414 RESID 90 (K): N 120.679 120.679 120.445 0.234 RESID 90 (K): HA 4.176 4.176 3.933 0.243 RESID 90 (K): C 178.799 178.799 179.238 -0.439 RESID 90 (K): CA 58.199 58.199 59.554 -1.355 RESID 90 (K): CB 32.443 32.443 32.431 0.013 RESID 90 (K): H 7.913 7.913 8.139 -0.226 RESID 91 (M): N 118.958 118.958 118.213 0.745 RESID 91 (M): HA 4.366 4.366 4.211 0.155 RESID 91 (M): C 177.925 177.925 178.584 -0.659 RESID 91 (M): CA 57.121 57.121 57.595 -0.474 RESID 91 (M): CB 32.242 32.242 31.411 0.831 RESID 91 (M): H 8.392 8.392 8.388 0.004 RESID 92 (S): N 116.458 116.458 115.823 0.635 RESID 92 (S): HA 4.376 4.376 4.386 -0.010 RESID 92 (S): C 175.910 175.910 177.101 -1.191 RESID 92 (S): CA 60.139 60.139 61.379 -1.240 RESID 92 (S): CB 63.292 63.292 62.667 0.625 RESID 92 (S): H 8.268 8.268 7.725 0.543 RESID 93 (E): N 122.379 122.379 121.377 1.002 RESID 93 (E): HA 4.208 4.208 4.057 0.151 RESID 93 (E): CA 57.993 57.993 59.106 -1.113 RESID 93 (E): CB 29.786 29.786 29.306 0.479 RESID 93 (E): H 8.255 8.255 7.889 0.366 RESID 94 (Q): C 177.043 177.043 178.791 -1.748 RESID 94 (Q): CA 57.109 57.109 58.675 -1.565 RESID 94 (Q): CB 28.971 28.971 28.338 0.633 RESID 95 (E): N 121.162 121.162 119.276 1.886 RESID 95 (E): HA 4.166 4.166 4.320 -0.154 RESID 95 (E): C 177.150 177.150 178.269 -1.119 RESID 95 (E): CA 57.579 57.579 58.835 -1.256 RESID 95 (E): CB 29.982 29.982 29.483 0.499 RESID 95 (E): H 8.294 8.294 7.920 0.374 RESID 96 (A): N 123.599 123.599 120.522 3.077 RESID 96 (A): HA 4.313 4.313 4.134 0.179 RESID 96 (A): C 178.276 178.276 180.195 -1.919 RESID 96 (A): CA 53.182 53.182 54.553 -1.371 RESID 96 (A): CB 18.685 18.685 18.657 0.028 RESID 96 (A): H 8.209 8.209 7.509 0.700 RESID 97 (R): N 119.759 119.759 116.685 3.074 RESID 97 (R): HA 4.292 4.292 4.120 0.172 RESID 97 (R): C 176.904 176.904 177.851 -0.947 RESID 97 (R): CA 56.702 56.702 57.551 -0.849 RESID 97 (R): CB 30.870 30.870 29.649 1.221 RESID 97 (R): H 8.123 8.123 7.838 0.285 RESID 98 (E): N 121.995 121.995 116.671 5.324 RESID 98 (E): HA 4.260 4.260 4.171 0.089 RESID 98 (E): C 176.939 176.939 176.767 0.172 RESID 98 (E): CA 56.950 56.950 56.990 -0.041 RESID 98 (E): CB 30.051 30.051 29.824 0.227 RESID 98 (E): H 8.382 8.382 7.601 0.781 RESID 99 (V): N 121.412 121.412 120.359 1.053 RESID 99 (V): HA 4.071 4.071 3.883 0.188 RESID 99 (V): C 176.276 176.276 175.312 0.964 RESID 99 (V): CA 62.936 62.936 62.925 0.011 RESID 99 (V): CB 32.750 32.750 32.154 0.596 RESID 99 (V): H 8.269 8.269 7.154 1.115 RESID 100 (N): N 122.455 122.455 126.985 -4.530 RESID 100 (N): HA 4.819 4.819 4.811 0.008 RESID 100 (N): C 175.671 175.671 176.047 -0.376 RESID 100 (N): CA 53.425 53.425 53.143 0.282 RESID 100 (N): CB 39.040 39.040 39.367 -0.327 RESID 100 (N): H 8.642 8.642 8.731 -0.089 RESID 101 (S): N 117.265 117.265 121.586 -4.321 RESID 101 (S): HA 4.408 4.408 4.243 0.165 RESID 101 (S): C 175.147 175.147 175.930 -0.783 RESID 101 (S): CA 59.187 59.187 60.878 -1.691 RESID 101 (S): CB 63.672 63.672 63.360 0.312 RESID 101 (S): H 8.548 8.548 8.945 -0.397 RESID 102 (Q): N 122.686 122.686 120.950 1.736 RESID 102 (Q): HA 4.292 4.292 4.109 0.183 RESID 102 (Q): C 177.127 177.127 177.856 -0.729 RESID 102 (Q): CA 57.385 57.385 58.392 -1.007 RESID 102 (Q): CB 28.800 28.800 27.661 1.139 RESID 102 (Q): H 8.596 8.596 8.601 -0.005 RESID 103 (E): N 121.071 121.071 119.553 1.518 RESID 103 (E): HA 4.176 4.176 3.943 0.233 RESID 103 (E): C 178.080 178.080 178.861 -0.781 RESID 103 (E): CA 58.301 58.301 59.837 -1.536 RESID 103 (E): CB 29.701 29.701 29.099 0.602 RESID 103 (E): H 8.502 8.502 8.116 0.386 RESID 104 (E): N 121.073 121.073 117.847 3.226 RESID 104 (E): C 178.186 178.186 178.817 -0.631 RESID 104 (E): H 8.389 8.389 7.787 0.602 RESID 105 (E): N 121.561 121.561 120.843 0.718 RESID 105 (E): C 178.380 178.380 178.719 -0.339 RESID 105 (E): H 8.454 8.454 8.193 0.261 RESID 106 (E): N 120.852 120.852 118.168 2.684 RESID 106 (E): C 178.758 178.758 178.913 -0.155 RESID 106 (E): H 8.473 8.473 8.443 0.030 RESID 107 (E): N 120.445 120.445 120.855 -0.410 RESID 107 (E): C 178.661 178.661 178.575 0.086 RESID 107 (E): H 8.396 8.396 7.747 0.649 RESID 108 (E): N 121.089 121.089 119.856 1.233 RESID 108 (E): C 178.454 178.454 179.126 -0.672 RESID 108 (E): H 8.139 8.139 7.811 0.328 RESID 109 (L): N 120.552 120.552 120.270 0.282 RESID 109 (L): HA 4.113 4.113 4.084 0.029 RESID 109 (L): C 180.104 180.104 179.052 1.052 RESID 109 (L): CA 57.910 57.910 57.828 0.082 RESID 109 (L): CB 41.691 41.691 41.854 -0.163 RESID 109 (L): H 8.097 8.097 7.671 0.426 RESID 110 (L): N 121.275 121.275 120.613 0.662 RESID 110 (L): HA 4.239 4.239 3.899 0.340 RESID 110 (L): CA 57.495 57.495 58.330 -0.835 RESID 110 (L): CB 41.656 41.656 41.758 -0.102 RESID 110 (L): H 7.964 7.964 8.509 -0.545 RESID 112 (K): N 120.602 120.602 120.278 0.324 RESID 112 (K): C 177.904 177.904 178.493 -0.589 RESID 112 (K): H 8.279 8.279 7.632 0.647 RESID 113 (A): N 122.972 122.972 122.256 0.716 RESID 113 (A): HA 4.282 4.282 4.128 0.154 RESID 113 (A): C 180.557 180.557 180.006 0.551 RESID 113 (A): CA 54.476 54.476 54.847 -0.371 RESID 113 (A): CB 18.266 18.266 18.248 0.018 RESID 113 (A): H 7.992 7.992 7.675 0.317 RESID 114 (I): N 120.299 120.299 119.276 1.023 RESID 114 (I): HA 3.849 3.849 3.682 0.167 RESID 114 (I): C 178.314 178.314 177.708 0.606 RESID 114 (I): CA 63.783 63.783 64.368 -0.585 RESID 114 (I): CB 38.331 38.331 37.599 0.732 RESID 114 (I): H 8.231 8.231 7.570 0.661 RESID 115 (A): N 124.227 124.227 122.061 2.166 RESID 115 (A): HA 4.208 4.208 3.952 0.256 RESID 115 (A): C 179.824 179.824 179.878 -0.054 RESID 115 (A): CA 54.557 54.557 55.483 -0.926 RESID 115 (A): CB 18.281 18.281 17.963 0.318 RESID 115 (A): H 8.087 8.087 7.803 0.284 RESID 116 (E): N 118.344 118.344 118.846 -0.502 RESID 116 (E): HA 4.208 4.208 4.004 0.204 RESID 116 (E): C 178.142 178.142 179.400 -1.258 RESID 116 (E): CA 57.988 57.988 59.133 -1.145 RESID 116 (E): CB 29.653 29.653 29.671 -0.018 RESID 116 (E): H 8.322 8.322 8.178 0.144 RESID 117 (S): N 115.778 115.778 116.340 -0.562 RESID 117 (S): HA 4.380 4.380 4.154 0.226 RESID 117 (S): C 175.595 175.595 176.028 -0.433 RESID 117 (S): CA 59.926 59.926 61.571 -1.645 RESID 117 (S): CB 63.351 63.351 63.176 0.175 RESID 117 (S): H 8.050 8.050 7.856 0.194 RESID 118 (L): N 122.792 122.792 119.197 3.595 RESID 118 (L): HA 4.282 4.282 4.080 0.202 RESID 118 (L): C 177.998 177.998 179.012 -1.014 RESID 118 (L): CA 56.141 56.141 57.380 -1.239 RESID 118 (L): CB 42.074 42.074 42.104 -0.030 RESID 118 (L): H 7.984 7.984 7.963 0.021 RESID 119 (N): N 118.030 118.030 117.195 0.835 RESID 119 (N): HA 4.703 4.703 4.524 0.179 RESID 119 (N): C 175.640 175.640 176.298 -0.658 RESID 119 (N): CA 53.761 53.761 55.845 -2.084 RESID 119 (N): CB 38.823 38.823 38.594 0.229 RESID 119 (N): H 8.199 8.199 7.933 0.266 RESID 120 (S): N 115.677 115.677 112.561 3.116 RESID 120 (S): HA 4.473 4.473 4.533 -0.060 RESID 120 (S): CA 58.803 58.803 57.450 1.353 RESID 120 (S): CB 63.708 63.708 63.621 0.087 RESID 120 (S): H 8.200 8.200 7.714 0.486 RESID 123 (P): C 177.186 177.186 176.179 1.007 RESID 123 (P): CA 63.358 63.358 63.183 0.175 RESID 123 (P): CB 32.163 32.163 31.892 0.271 RESID 124 (S): N 116.200 116.200 118.339 -2.139 RESID 124 (S): HA 4.990 4.990 4.389 0.601 RESID 124 (S): C 174.548 174.548 174.756 -0.208 RESID 124 (S): CA 58.600 58.600 58.519 0.081 RESID 124 (S): CB 63.727 63.727 63.731 -0.004 RESID 124 (S): H 8.596 8.596 8.310 0.286 RESID 125 (D): N 122.649 122.649 123.603 -0.954 RESID 125 (D): HA 4.608 4.608 4.571 0.037 RESID 125 (D): C 176.378 176.378 177.106 -0.728 RESID 125 (D): CA 54.247 54.247 54.649 -0.402 RESID 125 (D): CB 41.080 41.080 41.496 -0.416 RESID 125 (D): H 8.427 8.427 8.514 -0.087 RESID 126 (A): N 124.975 124.975 125.918 -0.943 RESID 126 (A): HA 4.303 4.303 4.091 0.212 RESID 126 (A): C 178.138 178.138 178.410 -0.272 RESID 126 (A): CA 53.067 53.067 54.267 -1.200 RESID 126 (A): CB 18.919 18.919 19.046 -0.127 RESID 126 (A): H 8.401 8.401 8.532 -0.131 RESID 127 (S): N 114.892 114.892 113.090 1.802 RESID 127 (S): HA 4.380 4.380 4.457 -0.077 RESID 127 (S): C 174.582 174.582 174.654 -0.072 RESID 127 (S): CA 58.826 58.826 58.660 0.166 RESID 127 (S): CB 63.662 63.662 63.510 0.152 RESID 127 (S): H 8.403 8.403 8.220 0.183 RESID 128 (A): N 125.815 125.815 122.299 3.516 RESID 128 (A): HA 4.389 4.389 4.026 0.363 RESID 128 (A): C 177.957 177.957 176.822 1.135 RESID 128 (A): CA 52.712 52.712 53.789 -1.077 RESID 128 (A): CB 19.244 19.244 17.167 2.077 RESID 128 (A): H 8.266 8.266 7.871 0.395 RESID 129 (T): N 113.766 113.766 115.065 -1.299 RESID 129 (T): HA 4.310 4.310 4.320 -0.010 RESID 129 (T): C 174.414 174.414 174.050 0.364 RESID 129 (T): CA 62.010 62.010 61.019 0.991 RESID 129 (T): CB 69.748 69.748 69.845 -0.097 RESID 129 (T): H 8.200 8.200 8.018 0.182 RESID 130 (R): N 124.611 124.611 125.143 -0.532 RESID 130 (R): HA 4.450 4.450 4.410 0.040 RESID 130 (R): C 175.443 175.443 176.380 -0.937 RESID 130 (R): CA 55.979 55.979 56.166 -0.187 RESID 130 (R): CB 30.903 30.903 30.714 0.189 RESID 130 (R): H 8.457 8.457 8.553 -0.096 N HA C CA CB H RESID -1 (G): 4.677 ----- -0.318 0.373 ----- 0.390 RESID 75 (K): -0.212 0.027 0.252 0.326 -0.188 0.213 RESID 76 (I): -0.150 -0.005 -0.170 0.843 1.304 -0.070 RESID 77 (A): -3.651 -0.095 0.613 1.016 -0.602 0.350 RESID 78 (Q): -1.222 -0.047 0.356 0.072 0.104 0.031 RESID 79 (M): 0.102 0.057 0.462 1.514 1.767 0.083 RESID 80 (T): 1.121 -0.013 0.070 0.521 0.467 0.854 RESID 81 (E): 1.296 0.026 -0.283 -0.855 0.137 0.155 RESID 82 (E): 0.303 0.042 0.612 0.219 -0.027 0.109 RESID 83 (E): 2.690 0.046 -0.044 -0.441 0.767 0.430 RESID 84 (Q): 1.390 -0.094 0.205 0.522 0.190 0.723 RESID 85 (F): 0.651 0.123 0.982 -0.659 -0.262 0.046 RESID 86 (A): -0.236 0.266 1.143 -0.296 0.216 -0.405 RESID 87 (L): 0.565 0.326 0.030 -0.603 0.073 0.262 RESID 88 (A): 0.113 0.198 0.554 -0.624 -0.170 0.349 RESID 89 (L): 1.488 0.225 0.019 -0.460 1.261 0.414 RESID 90 (K): 0.234 0.243 -0.439 -1.355 0.013 -0.226 RESID 91 (M): 0.745 0.155 -0.659 -0.474 0.831 0.004 RESID 92 (S): 0.635 -0.010 -1.191 -1.240 0.625 0.543 RESID 93 (E): 1.002 0.151 ----- -1.113 0.479 0.366 RESID 94 (Q): ----- ----- -1.748 -1.565 0.633 ----- RESID 95 (E): 1.886 -0.154 -1.119 -1.256 0.499 0.374 RESID 96 (A): 3.077 0.179 -1.919 -1.371 0.028 0.700 RESID 97 (R): 3.074 0.172 -0.947 -0.849 1.221 0.285 RESID 98 (E): 5.324 0.089 0.172 -0.041 0.227 0.781 RESID 99 (V): 1.053 0.188 0.964 0.011 0.596 1.115 RESID 100 (N): -4.530 0.008 -0.376 0.282 -0.327 -0.089 RESID 101 (S): -4.321 0.165 -0.783 -1.691 0.312 -0.397 RESID 102 (Q): 1.736 0.183 -0.729 -1.007 1.139 -0.005 RESID 103 (E): 1.518 0.233 -0.781 -1.536 0.602 0.386 RESID 104 (E): 3.226 ----- -0.631 ----- ----- 0.602 RESID 105 (E): 0.718 ----- -0.339 ----- ----- 0.261 RESID 106 (E): 2.684 ----- -0.155 ----- ----- 0.030 RESID 107 (E): -0.410 ----- 0.086 ----- ----- 0.649 RESID 108 (E): 1.233 ----- -0.672 ----- ----- 0.328 RESID 109 (L): 0.282 0.029 1.052 0.082 -0.163 0.426 RESID 110 (L): 0.662 0.340 ----- -0.835 -0.102 -0.545 RESID 112 (K): 0.324 ----- -0.589 ----- ----- 0.647 RESID 113 (A): 0.716 0.154 0.551 -0.371 0.018 0.317 RESID 114 (I): 1.023 0.167 0.606 -0.585 0.732 0.661 RESID 115 (A): 2.166 0.256 -0.054 -0.926 0.318 0.284 RESID 116 (E): -0.502 0.204 -1.258 -1.145 -0.018 0.144 RESID 117 (S): -0.562 0.226 -0.433 -1.645 0.175 0.194 RESID 118 (L): 3.595 0.202 -1.014 -1.239 -0.030 0.021 RESID 119 (N): 0.835 0.179 -0.658 -2.084 0.229 0.266 RESID 120 (S): 3.116 -0.060 ----- 1.353 0.087 0.486 RESID 123 (P): ----- ----- 1.007 0.175 0.271 ----- RESID 124 (S): -2.139 0.601 -0.208 0.081 -0.004 0.286 RESID 125 (D): -0.954 0.037 -0.728 -0.402 -0.416 -0.087 RESID 126 (A): -0.943 0.212 -0.272 -1.200 -0.127 -0.131 RESID 127 (S): 1.802 -0.077 -0.072 0.166 0.152 0.183 RESID 128 (A): 3.516 0.363 1.135 -1.077 2.077 0.395 RESID 129 (T): -1.299 -0.010 0.364 0.991 -0.097 0.182 RESID 130 (R): -0.532 0.040 -0.937 -0.187 0.189 -0.096 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 53 Average Difference: -0.731 +/- 1.945 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 48 Average Difference: -0.132 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 52 Average Difference: 0.168 +/- 0.725 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 49 Average Difference: 0.425 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.633 ppm Count: 48 Average Difference: -0.327 +/- 0.547 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 53 Average Difference: -0.256 +/- 0.325 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 118.991 3.805 RESID -2 (L): HA 4.345 4.345 4.100 0.245 RESID -2 (L): C 178.154 178.154 177.939 0.215 RESID -2 (L): CA 55.592 55.592 55.766 -0.174 RESID -2 (L): CB 42.228 42.228 41.793 0.435 RESID -2 (L): H 8.704 8.704 7.693 1.011 RESID -1 (G): N 110.002 110.002 109.019 0.983 RESID -1 (G): C 174.468 174.468 174.665 -0.197 RESID -1 (G): CA 45.323 45.323 44.888 0.435 RESID -1 (G): H 8.548 8.548 8.768 -0.220 RESID 75 (K): N 123.250 123.250 122.356 0.894 RESID 75 (K): HA 4.303 4.303 4.436 -0.133 RESID 75 (K): C 176.826 176.826 176.452 0.374 RESID 75 (K): CA 56.381 56.381 55.819 0.562 RESID 75 (K): CB 32.874 32.874 33.046 -0.172 RESID 75 (K): H 8.447 8.447 8.202 0.245 RESID 76 (I): N 123.138 123.138 121.495 1.643 RESID 76 (I): HA 4.092 4.092 4.065 0.027 RESID 76 (I): C 176.311 176.311 176.325 -0.014 RESID 76 (I): CA 61.588 61.588 61.171 0.417 RESID 76 (I): CB 38.569 38.569 37.662 0.907 RESID 76 (I): H 8.315 8.315 8.383 -0.068 RESID 77 (A): N 127.035 127.035 130.366 -3.331 RESID 77 (A): HA 4.258 4.258 4.512 -0.254 RESID 77 (A): C 177.642 177.642 176.846 0.796 RESID 77 (A): CA 52.835 52.835 51.272 1.563 RESID 77 (A): CB 19.100 19.100 20.010 -0.910 RESID 77 (A): H 8.446 8.446 8.026 0.420 RESID 78 (Q): N 119.150 119.150 119.463 -0.313 RESID 78 (Q): HA 4.313 4.313 4.252 0.061 RESID 78 (Q): C 176.025 176.025 175.807 0.218 RESID 78 (Q): CA 55.721 55.721 56.013 -0.292 RESID 78 (Q): CB 29.531 29.531 29.360 0.171 RESID 78 (Q): H 8.323 8.323 8.327 -0.004 RESID 79 (M): N 122.456 122.456 122.829 -0.373 RESID 79 (M): HA 4.619 4.619 4.446 0.173 RESID 79 (M): C 177.080 177.080 176.599 0.481 RESID 79 (M): CA 56.021 56.021 55.550 0.471 RESID 79 (M): CB 34.723 34.723 32.806 1.917 RESID 79 (M): H 8.410 8.410 8.475 -0.065 RESID 80 (T): N 115.145 115.145 114.922 0.223 RESID 80 (T): HA 4.390 4.390 4.463 -0.073 RESID 80 (T): C 175.463 175.463 175.475 -0.012 RESID 80 (T): CA 61.546 61.546 61.168 0.378 RESID 80 (T): CB 70.845 70.845 70.260 0.586 RESID 80 (T): H 8.915 8.915 8.062 0.853 RESID 81 (E): N 122.254 122.254 121.808 0.446 RESID 81 (E): HA 4.007 4.007 4.018 -0.011 RESID 81 (E): C 178.734 178.734 179.227 -0.493 RESID 81 (E): CA 59.798 59.798 60.050 -0.252 RESID 81 (E): CB 29.394 29.394 29.559 -0.165 RESID 81 (E): H 9.076 9.076 8.890 0.186 RESID 82 (E): N 119.436 119.436 118.687 0.749 RESID 82 (E): HA 4.123 4.123 4.114 0.009 RESID 82 (E): C 179.545 179.545 178.978 0.567 RESID 82 (E): CA 59.825 59.825 59.198 0.627 RESID 82 (E): CB 29.268 29.268 29.308 -0.040 RESID 82 (E): H 8.839 8.839 8.617 0.222 RESID 83 (E): N 121.597 121.597 119.848 1.749 RESID 83 (E): HA 4.102 4.102 4.058 0.044 RESID 83 (E): C 179.440 179.440 178.661 0.779 RESID 83 (E): CA 58.903 58.903 59.069 -0.166 RESID 83 (E): CB 30.027 30.027 29.403 0.624 RESID 83 (E): H 8.029 8.029 7.670 0.359 RESID 84 (Q): N 120.565 120.565 119.902 0.663 RESID 84 (Q): HA 4.029 4.029 4.051 -0.022 RESID 84 (Q): C 178.689 178.689 178.137 0.552 RESID 84 (Q): CA 59.019 59.019 58.941 0.078 RESID 84 (Q): CB 28.613 28.613 28.642 -0.028 RESID 84 (Q): H 8.575 8.575 7.918 0.657 RESID 85 (F): N 121.525 121.525 120.365 1.160 RESID 85 (F): HA 4.229 4.229 4.111 0.118 RESID 85 (F): C 177.713 177.713 176.862 0.851 RESID 85 (F): CA 60.323 60.323 60.918 -0.595 RESID 85 (F): CB 38.720 38.720 38.910 -0.190 RESID 85 (F): H 8.483 8.483 8.043 0.440 RESID 86 (A): N 121.849 121.849 122.313 -0.464 RESID 86 (A): HA 4.144 4.144 3.909 0.235 RESID 86 (A): C 180.283 180.283 179.404 0.879 RESID 86 (A): CA 54.695 54.695 54.983 -0.288 RESID 86 (A): CB 18.212 18.212 18.090 0.122 RESID 86 (A): H 8.072 8.072 8.137 -0.065 RESID 87 (L): N 120.459 120.459 119.635 0.824 RESID 87 (L): HA 4.218 4.218 3.890 0.328 RESID 87 (L): C 178.387 178.387 178.490 -0.103 RESID 87 (L): CA 57.257 57.257 57.481 -0.224 RESID 87 (L): CB 41.875 41.875 41.953 -0.078 RESID 87 (L): H 8.010 8.010 8.179 -0.169 RESID 88 (A): N 122.123 122.123 121.614 0.509 RESID 88 (A): HA 4.134 4.134 3.922 0.212 RESID 88 (A): C 180.241 180.241 179.496 0.745 RESID 88 (A): CA 54.492 54.492 54.980 -0.488 RESID 88 (A): CB 17.859 17.859 18.140 -0.281 RESID 88 (A): H 7.981 7.981 7.654 0.327 RESID 89 (L): N 119.923 119.923 118.451 1.472 RESID 89 (L): HA 4.134 4.134 3.816 0.318 RESID 89 (L): C 178.981 178.981 179.337 -0.356 RESID 89 (L): CA 57.004 57.004 57.253 -0.249 RESID 89 (L): CB 41.945 41.945 41.365 0.580 RESID 89 (L): H 7.897 7.897 7.396 0.501 RESID 90 (K): N 120.679 120.679 118.966 1.713 RESID 90 (K): HA 4.176 4.176 3.892 0.284 RESID 90 (K): C 178.799 178.799 179.077 -0.278 RESID 90 (K): CA 58.199 58.199 59.691 -1.492 RESID 90 (K): CB 32.443 32.443 32.246 0.197 RESID 90 (K): H 7.913 7.913 7.581 0.332 RESID 91 (M): N 118.958 118.958 118.690 0.268 RESID 91 (M): HA 4.366 4.366 4.406 -0.040 RESID 91 (M): C 177.925 177.925 178.586 -0.661 RESID 91 (M): CA 57.121 57.121 58.999 -1.878 RESID 91 (M): CB 32.242 32.242 32.910 -0.668 RESID 91 (M): H 8.392 8.392 7.910 0.482 RESID 92 (S): N 116.458 116.458 115.035 1.423 RESID 92 (S): HA 4.376 4.376 4.119 0.257 RESID 92 (S): C 175.910 175.910 176.944 -1.034 RESID 92 (S): CA 60.139 60.139 61.211 -1.072 RESID 92 (S): CB 63.292 63.292 62.873 0.419 RESID 92 (S): H 8.268 8.268 7.813 0.455 RESID 93 (E): N 122.379 122.379 121.753 0.626 RESID 93 (E): HA 4.208 4.208 4.066 0.142 RESID 93 (E): CA 57.993 57.993 59.016 -1.023 RESID 93 (E): CB 29.786 29.786 29.071 0.715 RESID 93 (E): H 8.255 8.255 7.753 0.502 RESID 94 (Q): C 177.043 177.043 178.700 -1.657 RESID 94 (Q): CA 57.109 57.109 58.975 -1.866 RESID 94 (Q): CB 28.971 28.971 28.602 0.369 RESID 95 (E): N 121.162 121.162 119.193 1.969 RESID 95 (E): HA 4.166 4.166 4.308 -0.142 RESID 95 (E): C 177.150 177.150 178.319 -1.169 RESID 95 (E): CA 57.579 57.579 59.003 -1.424 RESID 95 (E): CB 29.982 29.982 29.297 0.685 RESID 95 (E): H 8.294 8.294 7.772 0.522 RESID 96 (A): N 123.599 123.599 120.664 2.935 RESID 96 (A): HA 4.313 4.313 4.164 0.149 RESID 96 (A): C 178.276 178.276 180.169 -1.893 RESID 96 (A): CA 53.182 53.182 54.442 -1.260 RESID 96 (A): CB 18.685 18.685 18.635 0.050 RESID 96 (A): H 8.209 8.209 7.508 0.701 RESID 97 (R): N 119.759 119.759 117.032 2.727 RESID 97 (R): HA 4.292 4.292 4.087 0.205 RESID 97 (R): C 176.904 176.904 177.808 -0.904 RESID 97 (R): CA 56.702 56.702 57.999 -1.297 RESID 97 (R): CB 30.870 30.870 29.776 1.094 RESID 97 (R): H 8.123 8.123 8.126 -0.003 RESID 98 (E): N 121.995 121.995 116.445 5.550 RESID 98 (E): HA 4.260 4.260 4.194 0.066 RESID 98 (E): C 176.939 176.939 176.738 0.201 RESID 98 (E): CA 56.950 56.950 57.073 -0.123 RESID 98 (E): CB 30.051 30.051 29.839 0.212 RESID 98 (E): H 8.382 8.382 7.576 0.806 RESID 99 (V): N 121.412 121.412 120.251 1.161 RESID 99 (V): HA 4.071 4.071 4.011 0.060 RESID 99 (V): C 176.276 176.276 175.528 0.748 RESID 99 (V): CA 62.936 62.936 62.089 0.847 RESID 99 (V): CB 32.750 32.750 32.092 0.658 RESID 99 (V): H 8.269 8.269 7.381 0.888 RESID 100 (N): N 122.455 122.455 125.539 -3.084 RESID 100 (N): HA 4.819 4.819 4.760 0.059 RESID 100 (N): C 175.671 175.671 176.104 -0.433 RESID 100 (N): CA 53.425 53.425 53.391 0.034 RESID 100 (N): CB 39.040 39.040 39.400 -0.360 RESID 100 (N): H 8.642 8.642 8.677 -0.035 RESID 101 (S): N 117.265 117.265 120.825 -3.560 RESID 101 (S): HA 4.408 4.408 4.201 0.207 RESID 101 (S): C 175.147 175.147 175.947 -0.800 RESID 101 (S): CA 59.187 59.187 61.005 -1.818 RESID 101 (S): CB 63.672 63.672 63.464 0.208 RESID 101 (S): H 8.548 8.548 8.952 -0.404 RESID 102 (Q): N 122.686 122.686 120.180 2.506 RESID 102 (Q): HA 4.292 4.292 4.375 -0.083 RESID 102 (Q): C 177.127 177.127 178.194 -1.067 RESID 102 (Q): CA 57.385 57.385 58.270 -0.885 RESID 102 (Q): CB 28.800 28.800 27.791 1.009 RESID 102 (Q): H 8.596 8.596 8.723 -0.127 RESID 103 (E): N 121.071 121.071 120.977 0.094 RESID 103 (E): HA 4.176 4.176 4.158 0.018 RESID 103 (E): C 178.080 178.080 178.723 -0.643 RESID 103 (E): CA 58.301 58.301 59.967 -1.666 RESID 103 (E): CB 29.701 29.701 29.296 0.405 RESID 103 (E): H 8.502 8.502 8.808 -0.306 RESID 104 (E): N 121.073 121.073 118.075 2.998 RESID 104 (E): C 178.186 178.186 179.302 -1.116 RESID 104 (E): H 8.389 8.389 7.867 0.522 RESID 105 (E): N 121.561 121.561 120.137 1.424 RESID 105 (E): C 178.380 178.380 179.105 -0.725 RESID 105 (E): H 8.454 8.454 7.760 0.694 RESID 106 (E): N 120.852 120.852 119.483 1.369 RESID 106 (E): C 178.758 178.758 179.233 -0.475 RESID 106 (E): H 8.473 8.473 8.503 -0.030 RESID 107 (E): N 120.445 120.445 118.929 1.516 RESID 107 (E): C 178.661 178.661 179.253 -0.592 RESID 107 (E): H 8.396 8.396 7.806 0.590 RESID 108 (E): N 121.089 121.089 120.044 1.045 RESID 108 (E): C 178.454 178.454 179.345 -0.891 RESID 108 (E): H 8.139 8.139 7.703 0.436 RESID 109 (L): N 120.552 120.552 121.107 -0.555 RESID 109 (L): HA 4.113 4.113 4.070 0.043 RESID 109 (L): C 180.104 180.104 178.979 1.125 RESID 109 (L): CA 57.910 57.910 58.244 -0.334 RESID 109 (L): CB 41.691 41.691 41.649 0.042 RESID 109 (L): H 8.097 8.097 7.887 0.210 RESID 110 (L): N 121.275 121.275 119.554 1.721 RESID 110 (L): HA 4.239 4.239 3.958 0.281 RESID 110 (L): CA 57.495 57.495 58.151 -0.656 RESID 110 (L): CB 41.656 41.656 40.826 0.830 RESID 110 (L): H 7.964 7.964 8.350 -0.386 RESID 112 (K): N 120.602 120.602 119.477 1.125 RESID 112 (K): C 177.904 177.904 178.470 -0.566 RESID 112 (K): H 8.279 8.279 7.838 0.441 RESID 113 (A): N 122.972 122.972 121.822 1.150 RESID 113 (A): HA 4.282 4.282 4.078 0.204 RESID 113 (A): C 180.557 180.557 179.938 0.619 RESID 113 (A): CA 54.476 54.476 55.069 -0.593 RESID 113 (A): CB 18.266 18.266 18.133 0.133 RESID 113 (A): H 7.992 7.992 7.915 0.077 RESID 114 (I): N 120.299 120.299 119.355 0.944 RESID 114 (I): HA 3.849 3.849 3.710 0.139 RESID 114 (I): C 178.314 178.314 178.089 0.225 RESID 114 (I): CA 63.783 63.783 65.052 -1.269 RESID 114 (I): CB 38.331 38.331 37.856 0.475 RESID 114 (I): H 8.231 8.231 7.717 0.514 RESID 115 (A): N 124.227 124.227 122.139 2.088 RESID 115 (A): HA 4.208 4.208 3.906 0.302 RESID 115 (A): C 179.824 179.824 179.719 0.105 RESID 115 (A): CA 54.557 54.557 55.646 -1.089 RESID 115 (A): CB 18.281 18.281 18.094 0.187 RESID 115 (A): H 8.087 8.087 8.194 -0.107 RESID 116 (E): N 118.344 118.344 118.172 0.172 RESID 116 (E): HA 4.208 4.208 4.004 0.204 RESID 116 (E): C 178.142 178.142 179.405 -1.263 RESID 116 (E): CA 57.988 57.988 59.178 -1.190 RESID 116 (E): CB 29.653 29.653 29.225 0.428 RESID 116 (E): H 8.322 8.322 8.450 -0.128 RESID 117 (S): N 115.778 115.778 115.404 0.374 RESID 117 (S): HA 4.380 4.380 4.259 0.121 RESID 117 (S): C 175.595 175.595 176.750 -1.155 RESID 117 (S): CA 59.926 59.926 61.833 -1.907 RESID 117 (S): CB 63.351 63.351 63.107 0.244 RESID 117 (S): H 8.050 8.050 8.040 0.011 RESID 118 (L): N 122.792 122.792 122.053 0.739 RESID 118 (L): HA 4.282 4.282 4.105 0.177 RESID 118 (L): C 177.998 177.998 179.022 -1.024 RESID 118 (L): CA 56.141 56.141 57.194 -1.053 RESID 118 (L): CB 42.074 42.074 41.775 0.299 RESID 118 (L): H 7.984 7.984 7.932 0.052 RESID 119 (N): N 118.030 118.030 117.396 0.634 RESID 119 (N): HA 4.703 4.703 4.586 0.117 RESID 119 (N): C 175.640 175.640 177.047 -1.407 RESID 119 (N): CA 53.761 53.761 55.462 -1.701 RESID 119 (N): CB 38.823 38.823 38.824 -0.001 RESID 119 (N): H 8.199 8.199 8.237 -0.038 RESID 120 (S): N 115.677 115.677 114.243 1.434 RESID 120 (S): HA 4.473 4.473 4.482 -0.009 RESID 120 (S): CA 58.803 58.803 58.648 0.156 RESID 120 (S): CB 63.708 63.708 64.755 -1.047 RESID 120 (S): H 8.200 8.200 7.804 0.396 RESID 123 (P): C 177.186 177.186 176.466 0.720 RESID 123 (P): CA 63.358 63.358 63.082 0.276 RESID 123 (P): CB 32.163 32.163 32.249 -0.086 RESID 124 (S): N 116.200 116.200 118.280 -2.080 RESID 124 (S): HA 4.990 4.990 4.349 0.641 RESID 124 (S): C 174.548 174.548 174.527 0.021 RESID 124 (S): CA 58.600 58.600 57.917 0.682 RESID 124 (S): CB 63.727 63.727 63.971 -0.244 RESID 124 (S): H 8.596 8.596 8.135 0.461 RESID 125 (D): N 122.649 122.649 122.143 0.506 RESID 125 (D): HA 4.608 4.608 4.702 -0.094 RESID 125 (D): C 176.378 176.378 176.400 -0.022 RESID 125 (D): CA 54.247 54.247 54.458 -0.211 RESID 125 (D): CB 41.080 41.080 41.176 -0.096 RESID 125 (D): H 8.427 8.427 8.531 -0.104 RESID 126 (A): N 124.975 124.975 128.138 -3.163 RESID 126 (A): HA 4.303 4.303 4.145 0.158 RESID 126 (A): C 178.138 178.138 178.350 -0.212 RESID 126 (A): CA 53.067 53.067 53.831 -0.764 RESID 126 (A): CB 18.919 18.919 18.851 0.068 RESID 126 (A): H 8.401 8.401 8.572 -0.171 RESID 127 (S): N 114.892 114.892 113.232 1.660 RESID 127 (S): HA 4.380 4.380 4.309 0.071 RESID 127 (S): C 174.582 174.582 174.925 -0.343 RESID 127 (S): CA 58.826 58.826 58.746 0.080 RESID 127 (S): CB 63.662 63.662 63.444 0.218 RESID 127 (S): H 8.403 8.403 7.920 0.483 RESID 128 (A): N 125.815 125.815 124.152 1.663 RESID 128 (A): HA 4.389 4.389 4.065 0.324 RESID 128 (A): C 177.957 177.957 176.627 1.330 RESID 128 (A): CA 52.712 52.712 52.877 -0.165 RESID 128 (A): CB 19.244 19.244 16.897 2.347 RESID 128 (A): H 8.266 8.266 7.493 0.773 RESID 129 (T): N 113.766 113.766 113.368 0.398 RESID 129 (T): HA 4.310 4.310 4.218 0.092 RESID 129 (T): C 174.414 174.414 174.625 -0.211 RESID 129 (T): CA 62.010 62.010 61.838 0.172 RESID 129 (T): CB 69.748 69.748 69.643 0.105 RESID 129 (T): H 8.200 8.200 7.917 0.283 RESID 130 (R): N 124.611 124.611 125.834 -1.223 RESID 130 (R): HA 4.450 4.450 4.586 -0.136 RESID 130 (R): C 175.443 175.443 175.426 0.017 RESID 130 (R): CA 55.979 55.979 56.274 -0.295 RESID 130 (R): CB 30.903 30.903 31.337 -0.434 RESID 130 (R): H 8.457 8.457 8.613 -0.156 N HA C CA CB H RESID -1 (G): 0.983 ----- -0.197 0.435 ----- -0.220 RESID 75 (K): 0.894 -0.133 0.374 0.562 -0.172 0.245 RESID 76 (I): 1.643 0.027 -0.014 0.417 0.907 -0.068 RESID 77 (A): -3.331 -0.254 0.796 1.563 -0.910 0.420 RESID 78 (Q): -0.313 0.061 0.218 -0.292 0.171 -0.004 RESID 79 (M): -0.373 0.173 0.481 0.471 1.917 -0.065 RESID 80 (T): 0.223 -0.073 -0.012 0.378 0.586 0.853 RESID 81 (E): 0.446 -0.011 -0.493 -0.252 -0.165 0.186 RESID 82 (E): 0.749 0.009 0.567 0.627 -0.040 0.222 RESID 83 (E): 1.749 0.044 0.779 -0.166 0.624 0.359 RESID 84 (Q): 0.663 -0.022 0.552 0.078 -0.028 0.657 RESID 85 (F): 1.160 0.118 0.851 -0.595 -0.190 0.440 RESID 86 (A): -0.464 0.235 0.879 -0.288 0.122 -0.065 RESID 87 (L): 0.824 0.328 -0.103 -0.224 -0.078 -0.169 RESID 88 (A): 0.509 0.212 0.745 -0.488 -0.281 0.327 RESID 89 (L): 1.472 0.318 -0.356 -0.249 0.580 0.501 RESID 90 (K): 1.713 0.284 -0.278 -1.492 0.197 0.332 RESID 91 (M): 0.268 -0.040 -0.661 -1.878 -0.668 0.482 RESID 92 (S): 1.423 0.257 -1.034 -1.072 0.419 0.455 RESID 93 (E): 0.626 0.142 ----- -1.023 0.715 0.502 RESID 94 (Q): ----- ----- -1.657 -1.866 0.369 ----- RESID 95 (E): 1.969 -0.142 -1.169 -1.424 0.685 0.522 RESID 96 (A): 2.935 0.149 -1.893 -1.260 0.050 0.701 RESID 97 (R): 2.727 0.205 -0.904 -1.297 1.094 -0.003 RESID 98 (E): 5.550 0.066 0.201 -0.123 0.212 0.806 RESID 99 (V): 1.161 0.060 0.748 0.847 0.658 0.888 RESID 100 (N): -3.084 0.059 -0.433 0.034 -0.360 -0.035 RESID 101 (S): -3.560 0.207 -0.800 -1.818 0.208 -0.404 RESID 102 (Q): 2.506 -0.083 -1.067 -0.885 1.009 -0.127 RESID 103 (E): 0.094 0.018 -0.643 -1.666 0.405 -0.306 RESID 104 (E): 2.998 ----- -1.116 ----- ----- 0.522 RESID 105 (E): 1.424 ----- -0.725 ----- ----- 0.694 RESID 106 (E): 1.369 ----- -0.475 ----- ----- -0.030 RESID 107 (E): 1.516 ----- -0.592 ----- ----- 0.590 RESID 108 (E): 1.045 ----- -0.891 ----- ----- 0.436 RESID 109 (L): -0.555 0.043 1.125 -0.334 0.042 0.210 RESID 110 (L): 1.721 0.281 ----- -0.656 0.830 -0.386 RESID 112 (K): 1.125 ----- -0.566 ----- ----- 0.441 RESID 113 (A): 1.150 0.204 0.619 -0.593 0.133 0.077 RESID 114 (I): 0.944 0.139 0.225 -1.269 0.475 0.514 RESID 115 (A): 2.088 0.302 0.105 -1.089 0.187 -0.107 RESID 116 (E): 0.172 0.204 -1.263 -1.190 0.428 -0.128 RESID 117 (S): 0.374 0.121 -1.155 -1.907 0.244 0.011 RESID 118 (L): 0.739 0.177 -1.024 -1.053 0.299 0.052 RESID 119 (N): 0.634 0.117 -1.407 -1.701 -0.001 -0.038 RESID 120 (S): 1.434 -0.009 ----- 0.156 -1.047 0.396 RESID 123 (P): ----- ----- 0.720 0.276 -0.086 ----- RESID 124 (S): -2.080 0.641 0.021 0.682 -0.244 0.461 RESID 125 (D): 0.506 -0.094 -0.022 -0.211 -0.096 -0.104 RESID 126 (A): -3.163 0.158 -0.212 -0.764 0.068 -0.171 RESID 127 (S): 1.660 0.071 -0.343 0.080 0.218 0.483 RESID 128 (A): 1.663 0.324 1.330 -0.165 2.347 0.773 RESID 129 (T): 0.398 0.092 -0.211 0.172 0.105 0.283 RESID 130 (R): -1.223 -0.136 0.017 -0.295 -0.434 -0.156 DATA CS_STAT_INFO N RMS: 1.830 ppm Count: 53 Average Difference: -0.772 +/- 1.675 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 48 Average Difference: -0.120 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.778 ppm Count: 52 Average Difference: 0.195 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 49 Average Difference: 0.469 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.643 ppm Count: 48 Average Difference: -0.249 +/- 0.599 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 53 Average Difference: -0.250 +/- 0.355 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 120.840 1.956 RESID -2 (L): HA 4.345 4.345 4.131 0.214 RESID -2 (L): C 178.154 178.154 177.786 0.368 RESID -2 (L): CA 55.592 55.592 55.747 -0.155 RESID -2 (L): CB 42.228 42.228 41.459 0.769 RESID -2 (L): H 8.704 8.704 7.673 1.031 RESID -1 (G): N 110.002 110.002 110.586 -0.584 RESID -1 (G): C 174.468 174.468 175.069 -0.601 RESID -1 (G): CA 45.323 45.323 45.285 0.038 RESID -1 (G): H 8.548 8.548 8.814 -0.266 RESID 75 (K): N 123.250 123.250 122.470 0.780 RESID 75 (K): HA 4.303 4.303 4.359 -0.056 RESID 75 (K): C 176.826 176.826 176.112 0.714 RESID 75 (K): CA 56.381 56.381 56.283 0.098 RESID 75 (K): CB 32.874 32.874 32.892 -0.018 RESID 75 (K): H 8.447 8.447 8.378 0.069 RESID 76 (I): N 123.138 123.138 122.309 0.829 RESID 76 (I): HA 4.092 4.092 4.173 -0.081 RESID 76 (I): C 176.311 176.311 176.276 0.035 RESID 76 (I): CA 61.588 61.588 60.903 0.685 RESID 76 (I): CB 38.569 38.569 38.591 -0.022 RESID 76 (I): H 8.315 8.315 8.111 0.204 RESID 77 (A): N 127.035 127.035 129.985 -2.950 RESID 77 (A): HA 4.258 4.258 4.271 -0.013 RESID 77 (A): C 177.642 177.642 177.220 0.422 RESID 77 (A): CA 52.835 52.835 51.765 1.070 RESID 77 (A): CB 19.100 19.100 19.366 -0.266 RESID 77 (A): H 8.446 8.446 8.177 0.269 RESID 78 (Q): N 119.150 119.150 119.901 -0.751 RESID 78 (Q): HA 4.313 4.313 4.138 0.175 RESID 78 (Q): C 176.025 176.025 175.493 0.532 RESID 78 (Q): CA 55.721 55.721 56.505 -0.784 RESID 78 (Q): CB 29.531 29.531 28.892 0.639 RESID 78 (Q): H 8.323 8.323 8.349 -0.026 RESID 79 (M): N 122.456 122.456 122.013 0.443 RESID 79 (M): HA 4.619 4.619 4.639 -0.020 RESID 79 (M): C 177.080 177.080 176.408 0.672 RESID 79 (M): CA 56.021 56.021 54.953 1.068 RESID 79 (M): CB 34.723 34.723 33.718 1.005 RESID 79 (M): H 8.410 8.410 8.014 0.396 RESID 80 (T): N 115.145 115.145 114.242 0.903 RESID 80 (T): HA 4.390 4.390 4.443 -0.053 RESID 80 (T): C 175.463 175.463 175.780 -0.317 RESID 80 (T): CA 61.546 61.546 60.917 0.629 RESID 80 (T): CB 70.845 70.845 70.315 0.530 RESID 80 (T): H 8.915 8.915 8.447 0.468 RESID 81 (E): N 122.254 122.254 120.651 1.603 RESID 81 (E): HA 4.007 4.007 3.980 0.027 RESID 81 (E): C 178.734 178.734 178.802 -0.068 RESID 81 (E): CA 59.798 59.798 60.386 -0.588 RESID 81 (E): CB 29.394 29.394 29.106 0.288 RESID 81 (E): H 9.076 9.076 8.928 0.148 RESID 82 (E): N 119.436 119.436 118.278 1.158 RESID 82 (E): HA 4.123 4.123 4.131 -0.008 RESID 82 (E): C 179.545 179.545 179.099 0.446 RESID 82 (E): CA 59.825 59.825 59.360 0.465 RESID 82 (E): CB 29.268 29.268 28.931 0.337 RESID 82 (E): H 8.839 8.839 8.796 0.043 RESID 83 (E): N 121.597 121.597 120.169 1.428 RESID 83 (E): HA 4.102 4.102 4.020 0.082 RESID 83 (E): C 179.440 179.440 179.065 0.375 RESID 83 (E): CA 58.903 58.903 59.378 -0.475 RESID 83 (E): CB 30.027 30.027 29.520 0.507 RESID 83 (E): H 8.029 8.029 7.589 0.440 RESID 84 (Q): N 120.565 120.565 118.463 2.102 RESID 84 (Q): HA 4.029 4.029 4.066 -0.037 RESID 84 (Q): C 178.689 178.689 178.479 0.210 RESID 84 (Q): CA 59.019 59.019 58.854 0.165 RESID 84 (Q): CB 28.613 28.613 28.436 0.177 RESID 84 (Q): H 8.575 8.575 7.681 0.894 RESID 85 (F): N 121.525 121.525 120.809 0.716 RESID 85 (F): HA 4.229 4.229 4.092 0.137 RESID 85 (F): C 177.713 177.713 176.749 0.964 RESID 85 (F): CA 60.323 60.323 61.143 -0.820 RESID 85 (F): CB 38.720 38.720 38.841 -0.121 RESID 85 (F): H 8.483 8.483 7.999 0.484 RESID 86 (A): N 121.849 121.849 121.885 -0.036 RESID 86 (A): HA 4.144 4.144 3.857 0.287 RESID 86 (A): C 180.283 180.283 179.234 1.049 RESID 86 (A): CA 54.695 54.695 54.891 -0.196 RESID 86 (A): CB 18.212 18.212 18.142 0.070 RESID 86 (A): H 8.072 8.072 8.023 0.049 RESID 87 (L): N 120.459 120.459 120.374 0.085 RESID 87 (L): HA 4.218 4.218 3.942 0.276 RESID 87 (L): C 178.387 178.387 178.394 -0.007 RESID 87 (L): CA 57.257 57.257 57.586 -0.329 RESID 87 (L): CB 41.875 41.875 41.437 0.438 RESID 87 (L): H 8.010 8.010 8.261 -0.251 RESID 88 (A): N 122.123 122.123 121.522 0.601 RESID 88 (A): HA 4.134 4.134 3.927 0.207 RESID 88 (A): C 180.241 180.241 179.659 0.582 RESID 88 (A): CA 54.492 54.492 55.015 -0.523 RESID 88 (A): CB 17.859 17.859 17.985 -0.126 RESID 88 (A): H 7.981 7.981 7.850 0.131 RESID 89 (L): N 119.923 119.923 118.549 1.374 RESID 89 (L): HA 4.134 4.134 3.808 0.326 RESID 89 (L): C 178.981 178.981 179.368 -0.387 RESID 89 (L): CA 57.004 57.004 57.324 -0.320 RESID 89 (L): CB 41.945 41.945 41.363 0.582 RESID 89 (L): H 7.897 7.897 7.351 0.546 RESID 90 (K): N 120.679 120.679 118.992 1.687 RESID 90 (K): HA 4.176 4.176 3.893 0.283 RESID 90 (K): C 178.799 178.799 178.967 -0.168 RESID 90 (K): CA 58.199 58.199 59.634 -1.435 RESID 90 (K): CB 32.443 32.443 32.229 0.214 RESID 90 (K): H 7.913 7.913 7.606 0.306 RESID 91 (M): N 118.958 118.958 118.598 0.360 RESID 91 (M): HA 4.366 4.366 4.460 -0.094 RESID 91 (M): C 177.925 177.925 178.770 -0.845 RESID 91 (M): CA 57.121 57.121 56.575 0.546 RESID 91 (M): CB 32.242 32.242 32.108 0.134 RESID 91 (M): H 8.392 8.392 7.939 0.453 RESID 92 (S): N 116.458 116.458 115.382 1.076 RESID 92 (S): HA 4.376 4.376 4.318 0.058 RESID 92 (S): C 175.910 175.910 176.977 -1.067 RESID 92 (S): CA 60.139 60.139 61.072 -0.933 RESID 92 (S): CB 63.292 63.292 62.794 0.498 RESID 92 (S): H 8.268 8.268 7.909 0.359 RESID 93 (E): N 122.379 122.379 121.857 0.522 RESID 93 (E): HA 4.208 4.208 4.046 0.162 RESID 93 (E): CA 57.993 57.993 58.743 -0.750 RESID 93 (E): CB 29.786 29.786 29.307 0.479 RESID 93 (E): H 8.255 8.255 7.732 0.523 RESID 94 (Q): C 177.043 177.043 178.783 -1.740 RESID 94 (Q): CA 57.109 57.109 58.995 -1.886 RESID 94 (Q): CB 28.971 28.971 28.830 0.141 RESID 95 (E): N 121.162 121.162 119.469 1.693 RESID 95 (E): HA 4.166 4.166 3.963 0.203 RESID 95 (E): C 177.150 177.150 177.640 -0.490 RESID 95 (E): CA 57.579 57.579 58.890 -1.311 RESID 95 (E): CB 29.982 29.982 29.386 0.596 RESID 95 (E): H 8.294 8.294 8.009 0.285 RESID 96 (A): N 123.599 123.599 119.610 3.989 RESID 96 (A): HA 4.313 4.313 4.128 0.185 RESID 96 (A): C 178.276 178.276 180.337 -2.061 RESID 96 (A): CA 53.182 53.182 54.444 -1.262 RESID 96 (A): CB 18.685 18.685 18.775 -0.090 RESID 96 (A): H 8.209 8.209 7.454 0.755 RESID 97 (R): N 119.759 119.759 116.774 2.985 RESID 97 (R): HA 4.292 4.292 4.258 0.034 RESID 97 (R): C 176.904 176.904 177.763 -0.859 RESID 97 (R): CA 56.702 56.702 56.971 -0.270 RESID 97 (R): CB 30.870 30.870 29.985 0.885 RESID 97 (R): H 8.123 8.123 7.808 0.315 RESID 98 (E): N 121.995 121.995 118.236 3.759 RESID 98 (E): HA 4.260 4.260 4.368 -0.108 RESID 98 (E): C 176.939 176.939 175.978 0.961 RESID 98 (E): CA 56.950 56.950 55.837 1.113 RESID 98 (E): CB 30.051 30.051 29.059 0.992 RESID 98 (E): H 8.382 8.382 7.911 0.471 RESID 99 (V): N 121.412 121.412 120.429 0.983 RESID 99 (V): HA 4.071 4.071 3.875 0.196 RESID 99 (V): C 176.276 176.276 176.159 0.117 RESID 99 (V): CA 62.936 62.936 63.031 -0.094 RESID 99 (V): CB 32.750 32.750 31.945 0.805 RESID 99 (V): H 8.269 8.269 7.099 1.170 RESID 100 (N): N 122.455 122.455 124.128 -1.673 RESID 100 (N): HA 4.819 4.819 4.608 0.211 RESID 100 (N): C 175.671 175.671 177.072 -1.401 RESID 100 (N): CA 53.425 53.425 54.117 -0.692 RESID 100 (N): CB 39.040 39.040 38.768 0.272 RESID 100 (N): H 8.642 8.642 8.553 0.089 RESID 101 (S): N 117.265 117.265 120.808 -3.543 RESID 101 (S): HA 4.408 4.408 4.324 0.084 RESID 101 (S): C 175.147 175.147 176.257 -1.110 RESID 101 (S): CA 59.187 59.187 61.149 -1.962 RESID 101 (S): CB 63.672 63.672 63.600 0.072 RESID 101 (S): H 8.548 8.548 8.744 -0.196 RESID 102 (Q): N 122.686 122.686 122.491 0.195 RESID 102 (Q): HA 4.292 4.292 4.314 -0.022 RESID 102 (Q): C 177.127 177.127 177.967 -0.840 RESID 102 (Q): CA 57.385 57.385 58.930 -1.545 RESID 102 (Q): CB 28.800 28.800 28.351 0.449 RESID 102 (Q): H 8.596 8.596 8.612 -0.016 RESID 103 (E): N 121.071 121.071 119.011 2.060 RESID 103 (E): HA 4.176 4.176 3.993 0.183 RESID 103 (E): C 178.080 178.080 178.990 -0.910 RESID 103 (E): CA 58.301 58.301 59.685 -1.384 RESID 103 (E): CB 29.701 29.701 29.443 0.258 RESID 103 (E): H 8.502 8.502 7.674 0.828 RESID 104 (E): N 121.073 121.073 118.821 2.252 RESID 104 (E): C 178.186 178.186 179.146 -0.960 RESID 104 (E): H 8.389 8.389 7.713 0.676 RESID 105 (E): N 121.561 121.561 119.780 1.781 RESID 105 (E): C 178.380 178.380 178.894 -0.514 RESID 105 (E): H 8.454 8.454 7.824 0.630 RESID 106 (E): N 120.852 120.852 119.403 1.449 RESID 106 (E): C 178.758 178.758 178.866 -0.108 RESID 106 (E): H 8.473 8.473 8.173 0.300 RESID 107 (E): N 120.445 120.445 118.658 1.787 RESID 107 (E): C 178.661 178.661 178.921 -0.260 RESID 107 (E): H 8.396 8.396 7.572 0.824 RESID 108 (E): N 121.089 121.089 120.665 0.424 RESID 108 (E): C 178.454 178.454 178.960 -0.506 RESID 108 (E): H 8.139 8.139 7.581 0.558 RESID 109 (L): N 120.552 120.552 120.688 -0.136 RESID 109 (L): HA 4.113 4.113 4.116 -0.003 RESID 109 (L): C 180.104 180.104 179.240 0.864 RESID 109 (L): CA 57.910 57.910 57.939 -0.029 RESID 109 (L): CB 41.691 41.691 41.088 0.603 RESID 109 (L): H 8.097 8.097 7.988 0.109 RESID 110 (L): N 121.275 121.275 120.437 0.838 RESID 110 (L): HA 4.239 4.239 3.968 0.271 RESID 110 (L): CA 57.495 57.495 57.919 -0.424 RESID 110 (L): CB 41.656 41.656 40.999 0.657 RESID 110 (L): H 7.964 7.964 8.140 -0.176 RESID 112 (K): N 120.602 120.602 119.414 1.188 RESID 112 (K): C 177.904 177.904 178.712 -0.808 RESID 112 (K): H 8.279 8.279 8.022 0.257 RESID 113 (A): N 122.972 122.972 122.254 0.718 RESID 113 (A): HA 4.282 4.282 4.101 0.181 RESID 113 (A): C 180.557 180.557 179.971 0.586 RESID 113 (A): CA 54.476 54.476 55.036 -0.560 RESID 113 (A): CB 18.266 18.266 18.120 0.146 RESID 113 (A): H 7.992 7.992 7.956 0.036 RESID 114 (I): N 120.299 120.299 118.990 1.309 RESID 114 (I): HA 3.849 3.849 3.619 0.230 RESID 114 (I): C 178.314 178.314 177.729 0.585 RESID 114 (I): CA 63.783 63.783 65.174 -1.391 RESID 114 (I): CB 38.331 38.331 37.865 0.466 RESID 114 (I): H 8.231 8.231 7.615 0.616 RESID 115 (A): N 124.227 124.227 122.012 2.215 RESID 115 (A): HA 4.208 4.208 3.965 0.243 RESID 115 (A): C 179.824 179.824 179.743 0.081 RESID 115 (A): CA 54.557 54.557 55.521 -0.964 RESID 115 (A): CB 18.281 18.281 17.985 0.296 RESID 115 (A): H 8.087 8.087 8.248 -0.161 RESID 116 (E): N 118.344 118.344 118.292 0.052 RESID 116 (E): HA 4.208 4.208 4.017 0.191 RESID 116 (E): C 178.142 178.142 179.488 -1.346 RESID 116 (E): CA 57.988 57.988 58.977 -0.989 RESID 116 (E): CB 29.653 29.653 29.087 0.566 RESID 116 (E): H 8.322 8.322 8.199 0.123 RESID 117 (S): N 115.778 115.778 116.121 -0.343 RESID 117 (S): HA 4.380 4.380 4.214 0.166 RESID 117 (S): C 175.595 175.595 176.653 -1.058 RESID 117 (S): CA 59.926 59.926 61.701 -1.775 RESID 117 (S): CB 63.351 63.351 62.687 0.664 RESID 117 (S): H 8.050 8.050 7.812 0.238 RESID 118 (L): N 122.792 122.792 121.265 1.527 RESID 118 (L): HA 4.282 4.282 4.153 0.129 RESID 118 (L): C 177.998 177.998 178.507 -0.509 RESID 118 (L): CA 56.141 56.141 56.987 -0.846 RESID 118 (L): CB 42.074 42.074 41.455 0.619 RESID 118 (L): H 7.984 7.984 7.792 0.192 RESID 119 (N): N 118.030 118.030 117.774 0.256 RESID 119 (N): HA 4.703 4.703 4.532 0.171 RESID 119 (N): C 175.640 175.640 177.206 -1.566 RESID 119 (N): CA 53.761 53.761 55.452 -1.691 RESID 119 (N): CB 38.823 38.823 38.711 0.112 RESID 119 (N): H 8.199 8.199 8.460 -0.261 RESID 120 (S): N 115.677 115.677 114.632 1.045 RESID 120 (S): HA 4.473 4.473 4.431 0.042 RESID 120 (S): CA 58.803 58.803 59.356 -0.553 RESID 120 (S): CB 63.708 63.708 63.808 -0.100 RESID 120 (S): H 8.200 8.200 7.885 0.315 RESID 123 (P): C 177.186 177.186 176.040 1.146 RESID 123 (P): CA 63.358 63.358 62.914 0.444 RESID 123 (P): CB 32.163 32.163 31.949 0.214 RESID 124 (S): N 116.200 116.200 117.619 -1.419 RESID 124 (S): HA 4.990 4.990 4.251 0.739 RESID 124 (S): C 174.548 174.548 174.923 -0.375 RESID 124 (S): CA 58.600 58.600 58.433 0.167 RESID 124 (S): CB 63.727 63.727 64.075 -0.348 RESID 124 (S): H 8.596 8.596 8.217 0.379 RESID 125 (D): N 122.649 122.649 125.539 -2.890 RESID 125 (D): HA 4.608 4.608 4.541 0.067 RESID 125 (D): C 176.378 176.378 178.013 -1.635 RESID 125 (D): CA 54.247 54.247 54.355 -0.107 RESID 125 (D): CB 41.080 41.080 42.010 -0.930 RESID 125 (D): H 8.427 8.427 8.656 -0.229 RESID 126 (A): N 124.975 124.975 126.890 -1.915 RESID 126 (A): HA 4.303 4.303 4.112 0.191 RESID 126 (A): C 178.138 178.138 178.061 0.077 RESID 126 (A): CA 53.067 53.067 54.397 -1.330 RESID 126 (A): CB 18.919 18.919 18.728 0.191 RESID 126 (A): H 8.401 8.401 8.564 -0.163 RESID 127 (S): N 114.892 114.892 113.695 1.197 RESID 127 (S): HA 4.380 4.380 4.331 0.049 RESID 127 (S): C 174.582 174.582 174.988 -0.406 RESID 127 (S): CA 58.826 58.826 58.703 0.124 RESID 127 (S): CB 63.662 63.662 63.057 0.605 RESID 127 (S): H 8.403 8.403 7.900 0.503 RESID 128 (A): N 125.815 125.815 122.688 3.127 RESID 128 (A): HA 4.389 4.389 3.999 0.390 RESID 128 (A): C 177.957 177.957 177.363 0.594 RESID 128 (A): CA 52.712 52.712 53.627 -0.915 RESID 128 (A): CB 19.244 19.244 17.550 1.694 RESID 128 (A): H 8.266 8.266 8.187 0.079 RESID 129 (T): N 113.766 113.766 112.497 1.269 RESID 129 (T): HA 4.310 4.310 4.262 0.048 RESID 129 (T): C 174.414 174.414 174.099 0.315 RESID 129 (T): CA 62.010 62.010 61.754 0.256 RESID 129 (T): CB 69.748 69.748 69.951 -0.203 RESID 129 (T): H 8.200 8.200 7.635 0.565 RESID 130 (R): N 124.611 124.611 123.058 1.553 RESID 130 (R): HA 4.450 4.450 4.383 0.067 RESID 130 (R): C 175.443 175.443 176.447 -1.004 RESID 130 (R): CA 55.979 55.979 55.656 0.323 RESID 130 (R): CB 30.903 30.903 31.103 -0.200 RESID 130 (R): H 8.457 8.457 8.559 -0.102 N HA C CA CB H RESID -1 (G): -0.584 ----- -0.601 0.038 ----- -0.266 RESID 75 (K): 0.780 -0.056 0.714 0.098 -0.018 0.069 RESID 76 (I): 0.829 -0.081 0.035 0.685 -0.022 0.204 RESID 77 (A): -2.950 -0.013 0.422 1.070 -0.266 0.269 RESID 78 (Q): -0.751 0.175 0.532 -0.784 0.639 -0.026 RESID 79 (M): 0.443 -0.020 0.672 1.068 1.005 0.396 RESID 80 (T): 0.903 -0.053 -0.317 0.629 0.530 0.468 RESID 81 (E): 1.603 0.027 -0.068 -0.588 0.288 0.148 RESID 82 (E): 1.158 -0.008 0.446 0.465 0.337 0.043 RESID 83 (E): 1.428 0.082 0.375 -0.475 0.507 0.440 RESID 84 (Q): 2.102 -0.037 0.210 0.165 0.177 0.894 RESID 85 (F): 0.716 0.137 0.964 -0.820 -0.121 0.484 RESID 86 (A): -0.036 0.287 1.049 -0.196 0.070 0.049 RESID 87 (L): 0.085 0.276 -0.007 -0.329 0.438 -0.251 RESID 88 (A): 0.601 0.207 0.582 -0.523 -0.126 0.131 RESID 89 (L): 1.374 0.326 -0.387 -0.320 0.582 0.546 RESID 90 (K): 1.687 0.283 -0.168 -1.435 0.214 0.306 RESID 91 (M): 0.360 -0.094 -0.845 0.546 0.134 0.453 RESID 92 (S): 1.076 0.058 -1.067 -0.933 0.498 0.359 RESID 93 (E): 0.522 0.162 ----- -0.750 0.479 0.523 RESID 94 (Q): ----- ----- -1.740 -1.886 0.141 ----- RESID 95 (E): 1.693 0.203 -0.490 -1.311 0.596 0.285 RESID 96 (A): 3.989 0.185 -2.061 -1.262 -0.090 0.755 RESID 97 (R): 2.985 0.034 -0.859 -0.270 0.885 0.315 RESID 98 (E): 3.759 -0.108 0.961 1.113 0.992 0.471 RESID 99 (V): 0.983 0.196 0.117 -0.094 0.805 1.170 RESID 100 (N): -1.673 0.211 -1.401 -0.692 0.272 0.089 RESID 101 (S): -3.543 0.084 -1.110 -1.962 0.072 -0.196 RESID 102 (Q): 0.195 -0.022 -0.840 -1.545 0.449 -0.016 RESID 103 (E): 2.060 0.183 -0.910 -1.384 0.258 0.828 RESID 104 (E): 2.252 ----- -0.960 ----- ----- 0.676 RESID 105 (E): 1.781 ----- -0.514 ----- ----- 0.630 RESID 106 (E): 1.449 ----- -0.108 ----- ----- 0.300 RESID 107 (E): 1.787 ----- -0.260 ----- ----- 0.824 RESID 108 (E): 0.424 ----- -0.506 ----- ----- 0.558 RESID 109 (L): -0.136 -0.003 0.864 -0.029 0.603 0.109 RESID 110 (L): 0.838 0.271 ----- -0.424 0.657 -0.176 RESID 112 (K): 1.188 ----- -0.808 ----- ----- 0.257 RESID 113 (A): 0.718 0.181 0.586 -0.560 0.146 0.036 RESID 114 (I): 1.309 0.230 0.585 -1.391 0.466 0.616 RESID 115 (A): 2.215 0.243 0.081 -0.964 0.296 -0.161 RESID 116 (E): 0.052 0.191 -1.346 -0.989 0.566 0.123 RESID 117 (S): -0.343 0.166 -1.058 -1.775 0.664 0.238 RESID 118 (L): 1.527 0.129 -0.509 -0.846 0.619 0.192 RESID 119 (N): 0.256 0.171 -1.566 -1.691 0.112 -0.261 RESID 120 (S): 1.045 0.042 ----- -0.553 -0.100 0.315 RESID 123 (P): ----- ----- 1.146 0.444 0.214 ----- RESID 124 (S): -1.419 0.739 -0.375 0.167 -0.348 0.379 RESID 125 (D): -2.890 0.067 -1.635 -0.107 -0.930 -0.229 RESID 126 (A): -1.915 0.191 0.077 -1.330 0.191 -0.163 RESID 127 (S): 1.197 0.049 -0.406 0.124 0.605 0.503 RESID 128 (A): 3.127 0.390 0.594 -0.915 1.694 0.079 RESID 129 (T): 1.269 0.048 0.315 0.256 -0.203 0.565 RESID 130 (R): 1.553 0.067 -1.004 0.323 -0.200 -0.102 DATA CS_STAT_INFO N RMS: 1.691 ppm Count: 53 Average Difference: -0.774 +/- 1.518 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 48 Average Difference: -0.140 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 52 Average Difference: 0.235 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 49 Average Difference: 0.451 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.536 ppm Count: 48 Average Difference: -0.324 +/- 0.431 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 53 Average Difference: -0.288 +/- 0.344 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 121.071 1.725 RESID -2 (L): HA 4.345 4.345 4.175 0.170 RESID -2 (L): C 178.154 178.154 177.762 0.392 RESID -2 (L): CA 55.592 55.592 55.989 -0.397 RESID -2 (L): CB 42.228 42.228 41.642 0.586 RESID -2 (L): H 8.704 8.704 7.716 0.988 RESID -1 (G): N 110.002 110.002 112.822 -2.820 RESID -1 (G): C 174.468 174.468 174.649 -0.181 RESID -1 (G): CA 45.323 45.323 44.717 0.606 RESID -1 (G): H 8.548 8.548 8.864 -0.316 RESID 75 (K): N 123.250 123.250 122.430 0.820 RESID 75 (K): HA 4.303 4.303 4.337 -0.034 RESID 75 (K): C 176.826 176.826 176.513 0.313 RESID 75 (K): CA 56.381 56.381 56.303 0.078 RESID 75 (K): CB 32.874 32.874 33.143 -0.269 RESID 75 (K): H 8.447 8.447 8.325 0.122 RESID 76 (I): N 123.138 123.138 123.170 -0.032 RESID 76 (I): HA 4.092 4.092 4.112 -0.020 RESID 76 (I): C 176.311 176.311 176.076 0.235 RESID 76 (I): CA 61.588 61.588 60.973 0.615 RESID 76 (I): CB 38.569 38.569 38.201 0.368 RESID 76 (I): H 8.315 8.315 8.198 0.117 RESID 77 (A): N 127.035 127.035 130.503 -3.468 RESID 77 (A): HA 4.258 4.258 4.407 -0.149 RESID 77 (A): C 177.642 177.642 177.292 0.350 RESID 77 (A): CA 52.835 52.835 51.696 1.139 RESID 77 (A): CB 19.100 19.100 19.647 -0.547 RESID 77 (A): H 8.446 8.446 8.206 0.240 RESID 78 (Q): N 119.150 119.150 119.848 -0.698 RESID 78 (Q): HA 4.313 4.313 4.289 0.024 RESID 78 (Q): C 176.025 176.025 175.667 0.358 RESID 78 (Q): CA 55.721 55.721 55.660 0.061 RESID 78 (Q): CB 29.531 29.531 29.489 0.042 RESID 78 (Q): H 8.323 8.323 8.366 -0.043 RESID 79 (M): N 122.456 122.456 122.832 -0.376 RESID 79 (M): HA 4.619 4.619 4.623 -0.004 RESID 79 (M): C 177.080 177.080 176.527 0.553 RESID 79 (M): CA 56.021 56.021 55.137 0.884 RESID 79 (M): CB 34.723 34.723 33.229 1.494 RESID 79 (M): H 8.410 8.410 8.250 0.160 RESID 80 (T): N 115.145 115.145 115.756 -0.611 RESID 80 (T): HA 4.390 4.390 4.528 -0.138 RESID 80 (T): C 175.463 175.463 175.440 0.023 RESID 80 (T): CA 61.546 61.546 60.751 0.796 RESID 80 (T): CB 70.845 70.845 70.520 0.325 RESID 80 (T): H 8.915 8.915 8.303 0.612 RESID 81 (E): N 122.254 122.254 122.053 0.201 RESID 81 (E): HA 4.007 4.007 3.982 0.025 RESID 81 (E): C 178.734 178.734 179.257 -0.523 RESID 81 (E): CA 59.798 59.798 60.290 -0.492 RESID 81 (E): CB 29.394 29.394 29.499 -0.105 RESID 81 (E): H 9.076 9.076 8.950 0.126 RESID 82 (E): N 119.436 119.436 119.171 0.265 RESID 82 (E): HA 4.123 4.123 4.117 0.006 RESID 82 (E): C 179.545 179.545 179.278 0.267 RESID 82 (E): CA 59.825 59.825 59.375 0.450 RESID 82 (E): CB 29.268 29.268 29.339 -0.071 RESID 82 (E): H 8.839 8.839 8.639 0.200 RESID 83 (E): N 121.597 121.597 119.082 2.515 RESID 83 (E): HA 4.102 4.102 4.100 0.002 RESID 83 (E): C 179.440 179.440 178.920 0.520 RESID 83 (E): CA 58.903 58.903 59.179 -0.276 RESID 83 (E): CB 30.027 30.027 29.348 0.679 RESID 83 (E): H 8.029 8.029 7.927 0.102 RESID 84 (Q): N 120.565 120.565 120.004 0.561 RESID 84 (Q): HA 4.029 4.029 4.068 -0.039 RESID 84 (Q): C 178.689 178.689 178.183 0.506 RESID 84 (Q): CA 59.019 59.019 58.948 0.071 RESID 84 (Q): CB 28.613 28.613 28.651 -0.038 RESID 84 (Q): H 8.575 8.575 8.643 -0.068 RESID 85 (F): N 121.525 121.525 120.454 1.071 RESID 85 (F): HA 4.229 4.229 4.089 0.140 RESID 85 (F): C 177.713 177.713 176.674 1.039 RESID 85 (F): CA 60.323 60.323 61.189 -0.866 RESID 85 (F): CB 38.720 38.720 38.896 -0.176 RESID 85 (F): H 8.483 8.483 8.137 0.346 RESID 86 (A): N 121.849 121.849 122.250 -0.401 RESID 86 (A): HA 4.144 4.144 3.839 0.305 RESID 86 (A): C 180.283 180.283 179.490 0.793 RESID 86 (A): CA 54.695 54.695 55.022 -0.327 RESID 86 (A): CB 18.212 18.212 18.173 0.039 RESID 86 (A): H 8.072 8.072 7.903 0.169 RESID 87 (L): N 120.459 120.459 119.354 1.105 RESID 87 (L): HA 4.218 4.218 3.862 0.356 RESID 87 (L): C 178.387 178.387 179.029 -0.642 RESID 87 (L): CA 57.257 57.257 57.714 -0.457 RESID 87 (L): CB 41.875 41.875 41.542 0.333 RESID 87 (L): H 8.010 8.010 8.424 -0.414 RESID 88 (A): N 122.123 122.123 122.764 -0.641 RESID 88 (A): HA 4.134 4.134 3.957 0.177 RESID 88 (A): C 180.241 180.241 179.807 0.434 RESID 88 (A): CA 54.492 54.492 55.221 -0.729 RESID 88 (A): CB 17.859 17.859 18.036 -0.177 RESID 88 (A): H 7.981 7.981 8.131 -0.150 RESID 89 (L): N 119.923 119.923 118.121 1.802 RESID 89 (L): HA 4.134 4.134 4.028 0.106 RESID 89 (L): C 178.981 178.981 179.298 -0.317 RESID 89 (L): CA 57.004 57.004 57.301 -0.297 RESID 89 (L): CB 41.945 41.945 40.715 1.230 RESID 89 (L): H 7.897 7.897 7.499 0.398 RESID 90 (K): N 120.679 120.679 119.237 1.442 RESID 90 (K): HA 4.176 4.176 4.085 0.091 RESID 90 (K): C 178.799 178.799 179.458 -0.659 RESID 90 (K): CA 58.199 58.199 58.676 -0.477 RESID 90 (K): CB 32.443 32.443 32.100 0.343 RESID 90 (K): H 7.913 7.913 8.262 -0.349 RESID 91 (M): N 118.958 118.958 118.904 0.054 RESID 91 (M): HA 4.366 4.366 4.192 0.174 RESID 91 (M): C 177.925 177.925 178.428 -0.503 RESID 91 (M): CA 57.121 57.121 57.988 -0.867 RESID 91 (M): CB 32.242 32.242 31.803 0.439 RESID 91 (M): H 8.392 8.392 8.755 -0.363 RESID 92 (S): N 116.458 116.458 115.395 1.063 RESID 92 (S): HA 4.376 4.376 4.334 0.042 RESID 92 (S): C 175.910 175.910 177.142 -1.232 RESID 92 (S): CA 60.139 60.139 60.901 -0.762 RESID 92 (S): CB 63.292 63.292 62.949 0.343 RESID 92 (S): H 8.268 8.268 7.923 0.345 RESID 93 (E): N 122.379 122.379 122.917 -0.538 RESID 93 (E): HA 4.208 4.208 4.163 0.045 RESID 93 (E): CA 57.993 57.993 58.841 -0.848 RESID 93 (E): CB 29.786 29.786 29.627 0.159 RESID 93 (E): H 8.255 8.255 7.690 0.565 RESID 94 (Q): C 177.043 177.043 178.369 -1.326 RESID 94 (Q): CA 57.109 57.109 58.965 -1.856 RESID 94 (Q): CB 28.971 28.971 28.723 0.248 RESID 95 (E): N 121.162 121.162 119.548 1.614 RESID 95 (E): HA 4.166 4.166 4.286 -0.120 RESID 95 (E): C 177.150 177.150 178.594 -1.444 RESID 95 (E): CA 57.579 57.579 58.906 -1.327 RESID 95 (E): CB 29.982 29.982 29.582 0.400 RESID 95 (E): H 8.294 8.294 8.342 -0.048 RESID 96 (A): N 123.599 123.599 120.990 2.609 RESID 96 (A): HA 4.313 4.313 4.114 0.199 RESID 96 (A): C 178.276 178.276 180.205 -1.929 RESID 96 (A): CA 53.182 53.182 54.623 -1.440 RESID 96 (A): CB 18.685 18.685 18.539 0.146 RESID 96 (A): H 8.209 8.209 7.573 0.636 RESID 97 (R): N 119.759 119.759 117.012 2.747 RESID 97 (R): HA 4.292 4.292 4.143 0.149 RESID 97 (R): C 176.904 176.904 177.765 -0.861 RESID 97 (R): CA 56.702 56.702 58.038 -1.337 RESID 97 (R): CB 30.870 30.870 30.043 0.827 RESID 97 (R): H 8.123 8.123 7.636 0.487 RESID 98 (E): N 121.995 121.995 116.917 5.078 RESID 98 (E): HA 4.260 4.260 4.198 0.062 RESID 98 (E): C 176.939 176.939 176.602 0.337 RESID 98 (E): CA 56.950 56.950 57.120 -0.169 RESID 98 (E): CB 30.051 30.051 29.849 0.202 RESID 98 (E): H 8.382 8.382 7.577 0.805 RESID 99 (V): N 121.412 121.412 119.965 1.447 RESID 99 (V): HA 4.071 4.071 4.015 0.056 RESID 99 (V): C 176.276 176.276 175.772 0.504 RESID 99 (V): CA 62.936 62.936 61.855 1.081 RESID 99 (V): CB 32.750 32.750 32.583 0.167 RESID 99 (V): H 8.269 8.269 7.207 1.062 RESID 100 (N): N 122.455 122.455 120.910 1.545 RESID 100 (N): HA 4.819 4.819 4.532 0.287 RESID 100 (N): C 175.671 175.671 176.701 -1.030 RESID 100 (N): CA 53.425 53.425 54.450 -1.025 RESID 100 (N): CB 39.040 39.040 39.311 -0.271 RESID 100 (N): H 8.642 8.642 8.299 0.343 RESID 101 (S): N 117.265 117.265 116.400 0.865 RESID 101 (S): HA 4.408 4.408 4.090 0.318 RESID 101 (S): C 175.147 175.147 176.015 -0.868 RESID 101 (S): CA 59.187 59.187 61.779 -2.592 RESID 101 (S): CB 63.672 63.672 63.030 0.642 RESID 101 (S): H 8.548 8.548 8.725 -0.177 RESID 102 (Q): N 122.686 122.686 120.129 2.557 RESID 102 (Q): HA 4.292 4.292 4.135 0.157 RESID 102 (Q): C 177.127 177.127 178.782 -1.655 RESID 102 (Q): CA 57.385 57.385 58.871 -1.486 RESID 102 (Q): CB 28.800 28.800 28.019 0.781 RESID 102 (Q): H 8.596 8.596 8.658 -0.062 RESID 103 (E): N 121.071 121.071 119.003 2.068 RESID 103 (E): HA 4.176 4.176 4.148 0.028 RESID 103 (E): C 178.080 178.080 178.782 -0.702 RESID 103 (E): CA 58.301 58.301 58.787 -0.486 RESID 103 (E): CB 29.701 29.701 29.194 0.507 RESID 103 (E): H 8.502 8.502 7.754 0.748 RESID 104 (E): N 121.073 121.073 120.601 0.472 RESID 104 (E): C 178.186 178.186 178.534 -0.348 RESID 104 (E): H 8.389 8.389 7.785 0.604 RESID 105 (E): N 121.561 121.561 119.716 1.845 RESID 105 (E): C 178.380 178.380 178.884 -0.504 RESID 105 (E): H 8.454 8.454 7.871 0.583 RESID 106 (E): N 120.852 120.852 118.720 2.132 RESID 106 (E): C 178.758 178.758 178.913 -0.155 RESID 106 (E): H 8.473 8.473 7.669 0.804 RESID 107 (E): N 120.445 120.445 119.817 0.628 RESID 107 (E): C 178.661 178.661 178.509 0.152 RESID 107 (E): H 8.396 8.396 7.684 0.712 RESID 108 (E): N 121.089 121.089 120.350 0.739 RESID 108 (E): C 178.454 178.454 179.074 -0.620 RESID 108 (E): H 8.139 8.139 7.902 0.237 RESID 109 (L): N 120.552 120.552 119.465 1.087 RESID 109 (L): HA 4.113 4.113 4.009 0.104 RESID 109 (L): C 180.104 180.104 179.033 1.071 RESID 109 (L): CA 57.910 57.910 57.689 0.221 RESID 109 (L): CB 41.691 41.691 41.713 -0.022 RESID 109 (L): H 8.097 8.097 8.026 0.071 RESID 110 (L): N 121.275 121.275 120.483 0.792 RESID 110 (L): HA 4.239 4.239 3.947 0.292 RESID 110 (L): CA 57.495 57.495 58.175 -0.680 RESID 110 (L): CB 41.656 41.656 41.554 0.102 RESID 110 (L): H 7.964 7.964 7.657 0.307 RESID 112 (K): N 120.602 120.602 120.572 0.030 RESID 112 (K): C 177.904 177.904 178.514 -0.610 RESID 112 (K): H 8.279 8.279 7.800 0.479 RESID 113 (A): N 122.972 122.972 122.378 0.594 RESID 113 (A): HA 4.282 4.282 4.073 0.209 RESID 113 (A): C 180.557 180.557 179.984 0.573 RESID 113 (A): CA 54.476 54.476 55.170 -0.694 RESID 113 (A): CB 18.266 18.266 18.122 0.144 RESID 113 (A): H 7.992 7.992 8.054 -0.062 RESID 114 (I): N 120.299 120.299 118.530 1.769 RESID 114 (I): HA 3.849 3.849 3.732 0.117 RESID 114 (I): C 178.314 178.314 178.152 0.162 RESID 114 (I): CA 63.783 63.783 62.881 0.902 RESID 114 (I): CB 38.331 38.331 36.468 1.863 RESID 114 (I): H 8.231 8.231 7.576 0.655 RESID 115 (A): N 124.227 124.227 122.358 1.869 RESID 115 (A): HA 4.208 4.208 3.990 0.218 RESID 115 (A): C 179.824 179.824 179.896 -0.072 RESID 115 (A): CA 54.557 54.557 55.497 -0.940 RESID 115 (A): CB 18.281 18.281 18.171 0.110 RESID 115 (A): H 8.087 8.087 7.937 0.150 RESID 116 (E): N 118.344 118.344 118.198 0.146 RESID 116 (E): HA 4.208 4.208 3.980 0.228 RESID 116 (E): C 178.142 178.142 179.148 -1.006 RESID 116 (E): CA 57.988 57.988 59.190 -1.202 RESID 116 (E): CB 29.653 29.653 29.072 0.581 RESID 116 (E): H 8.322 8.322 8.443 -0.121 RESID 117 (S): N 115.778 115.778 115.759 0.019 RESID 117 (S): HA 4.380 4.380 4.229 0.150 RESID 117 (S): C 175.595 175.595 176.960 -1.365 RESID 117 (S): CA 59.926 59.926 61.690 -1.764 RESID 117 (S): CB 63.351 63.351 62.956 0.396 RESID 117 (S): H 8.050 8.050 7.901 0.149 RESID 118 (L): N 122.792 122.792 121.530 1.262 RESID 118 (L): HA 4.282 4.282 3.956 0.326 RESID 118 (L): C 177.998 177.998 178.266 -0.268 RESID 118 (L): CA 56.141 56.141 57.431 -1.290 RESID 118 (L): CB 42.074 42.074 41.917 0.157 RESID 118 (L): H 7.984 7.984 7.793 0.191 RESID 119 (N): N 118.030 118.030 115.242 2.788 RESID 119 (N): HA 4.703 4.703 4.593 0.110 RESID 119 (N): C 175.640 175.640 177.070 -1.430 RESID 119 (N): CA 53.761 53.761 55.188 -1.427 RESID 119 (N): CB 38.823 38.823 38.946 -0.123 RESID 119 (N): H 8.199 8.199 7.986 0.213 RESID 120 (S): N 115.677 115.677 115.009 0.668 RESID 120 (S): HA 4.473 4.473 4.395 0.078 RESID 120 (S): CA 58.803 58.803 59.796 -0.993 RESID 120 (S): CB 63.708 63.708 63.997 -0.289 RESID 120 (S): H 8.200 8.200 8.144 0.056 RESID 123 (P): C 177.186 177.186 176.692 0.494 RESID 123 (P): CA 63.358 63.358 62.549 0.809 RESID 123 (P): CB 32.163 32.163 32.352 -0.189 RESID 124 (S): N 116.200 116.200 117.407 -1.207 RESID 124 (S): HA 4.990 4.990 4.390 0.600 RESID 124 (S): C 174.548 174.548 174.914 -0.366 RESID 124 (S): CA 58.600 58.600 58.355 0.245 RESID 124 (S): CB 63.727 63.727 63.780 -0.053 RESID 124 (S): H 8.596 8.596 8.295 0.301 RESID 125 (D): N 122.649 122.649 121.735 0.914 RESID 125 (D): HA 4.608 4.608 4.549 0.059 RESID 125 (D): C 176.378 176.378 177.506 -1.128 RESID 125 (D): CA 54.247 54.247 54.846 -0.599 RESID 125 (D): CB 41.080 41.080 41.434 -0.354 RESID 125 (D): H 8.427 8.427 8.490 -0.063 RESID 126 (A): N 124.975 124.975 126.222 -1.247 RESID 126 (A): HA 4.303 4.303 4.119 0.184 RESID 126 (A): C 178.138 178.138 178.555 -0.417 RESID 126 (A): CA 53.067 53.067 54.417 -1.350 RESID 126 (A): CB 18.919 18.919 18.824 0.095 RESID 126 (A): H 8.401 8.401 8.561 -0.160 RESID 127 (S): N 114.892 114.892 113.768 1.124 RESID 127 (S): HA 4.380 4.380 4.335 0.045 RESID 127 (S): C 174.582 174.582 174.778 -0.196 RESID 127 (S): CA 58.826 58.826 58.072 0.754 RESID 127 (S): CB 63.662 63.662 63.418 0.244 RESID 127 (S): H 8.403 8.403 8.054 0.349 RESID 128 (A): N 125.815 125.815 120.234 5.581 RESID 128 (A): HA 4.389 4.389 4.075 0.314 RESID 128 (A): C 177.957 177.957 176.300 1.657 RESID 128 (A): CA 52.712 52.712 53.011 -0.299 RESID 128 (A): CB 19.244 19.244 17.325 1.919 RESID 128 (A): H 8.266 8.266 7.928 0.338 RESID 129 (T): N 113.766 113.766 110.318 3.448 RESID 129 (T): HA 4.310 4.310 4.308 0.002 RESID 129 (T): C 174.414 174.414 173.778 0.636 RESID 129 (T): CA 62.010 62.010 61.205 0.805 RESID 129 (T): CB 69.748 69.748 69.698 0.050 RESID 129 (T): H 8.200 8.200 7.743 0.457 RESID 130 (R): N 124.611 124.611 122.201 2.410 RESID 130 (R): HA 4.450 4.450 4.619 -0.169 RESID 130 (R): C 175.443 175.443 175.609 -0.166 RESID 130 (R): CA 55.979 55.979 55.248 0.731 RESID 130 (R): CB 30.903 30.903 31.252 -0.349 RESID 130 (R): H 8.457 8.457 8.314 0.143 N HA C CA CB H RESID -1 (G): -2.820 ----- -0.181 0.606 ----- -0.316 RESID 75 (K): 0.820 -0.034 0.313 0.078 -0.269 0.122 RESID 76 (I): -0.032 -0.020 0.235 0.615 0.368 0.117 RESID 77 (A): -3.468 -0.149 0.350 1.139 -0.547 0.240 RESID 78 (Q): -0.698 0.024 0.358 0.061 0.042 -0.043 RESID 79 (M): -0.376 -0.004 0.553 0.884 1.494 0.160 RESID 80 (T): -0.611 -0.138 0.023 0.796 0.325 0.612 RESID 81 (E): 0.201 0.025 -0.523 -0.492 -0.105 0.126 RESID 82 (E): 0.265 0.006 0.267 0.450 -0.071 0.200 RESID 83 (E): 2.515 0.002 0.520 -0.276 0.679 0.102 RESID 84 (Q): 0.561 -0.039 0.506 0.071 -0.038 -0.068 RESID 85 (F): 1.071 0.140 1.039 -0.866 -0.176 0.346 RESID 86 (A): -0.401 0.305 0.793 -0.327 0.039 0.169 RESID 87 (L): 1.105 0.356 -0.642 -0.457 0.333 -0.414 RESID 88 (A): -0.641 0.177 0.434 -0.729 -0.177 -0.150 RESID 89 (L): 1.802 0.106 -0.317 -0.297 1.230 0.398 RESID 90 (K): 1.442 0.091 -0.659 -0.477 0.343 -0.349 RESID 91 (M): 0.054 0.174 -0.503 -0.867 0.439 -0.363 RESID 92 (S): 1.063 0.042 -1.232 -0.762 0.343 0.345 RESID 93 (E): -0.538 0.045 ----- -0.848 0.159 0.565 RESID 94 (Q): ----- ----- -1.326 -1.856 0.248 ----- RESID 95 (E): 1.614 -0.120 -1.444 -1.327 0.400 -0.048 RESID 96 (A): 2.609 0.199 -1.929 -1.440 0.146 0.636 RESID 97 (R): 2.747 0.149 -0.861 -1.337 0.827 0.487 RESID 98 (E): 5.078 0.062 0.337 -0.169 0.202 0.805 RESID 99 (V): 1.447 0.056 0.504 1.081 0.167 1.062 RESID 100 (N): 1.545 0.287 -1.030 -1.025 -0.271 0.343 RESID 101 (S): 0.865 0.318 -0.868 -2.592 0.642 -0.177 RESID 102 (Q): 2.557 0.157 -1.655 -1.486 0.781 -0.062 RESID 103 (E): 2.068 0.028 -0.702 -0.486 0.507 0.748 RESID 104 (E): 0.472 ----- -0.348 ----- ----- 0.604 RESID 105 (E): 1.845 ----- -0.504 ----- ----- 0.583 RESID 106 (E): 2.132 ----- -0.155 ----- ----- 0.804 RESID 107 (E): 0.628 ----- 0.152 ----- ----- 0.712 RESID 108 (E): 0.739 ----- -0.620 ----- ----- 0.237 RESID 109 (L): 1.087 0.104 1.071 0.221 -0.022 0.071 RESID 110 (L): 0.792 0.292 ----- -0.680 0.102 0.307 RESID 112 (K): 0.030 ----- -0.610 ----- ----- 0.479 RESID 113 (A): 0.594 0.209 0.573 -0.694 0.144 -0.062 RESID 114 (I): 1.769 0.117 0.162 0.902 1.863 0.655 RESID 115 (A): 1.869 0.218 -0.072 -0.940 0.110 0.150 RESID 116 (E): 0.146 0.228 -1.006 -1.202 0.581 -0.121 RESID 117 (S): 0.019 0.150 -1.365 -1.764 0.396 0.149 RESID 118 (L): 1.262 0.326 -0.268 -1.290 0.157 0.191 RESID 119 (N): 2.788 0.110 -1.430 -1.427 -0.123 0.213 RESID 120 (S): 0.668 0.078 ----- -0.993 -0.289 0.056 RESID 123 (P): ----- ----- 0.494 0.809 -0.189 ----- RESID 124 (S): -1.207 0.600 -0.366 0.245 -0.053 0.301 RESID 125 (D): 0.914 0.059 -1.128 -0.599 -0.354 -0.063 RESID 126 (A): -1.247 0.184 -0.417 -1.350 0.095 -0.160 RESID 127 (S): 1.124 0.045 -0.196 0.754 0.244 0.349 RESID 128 (A): 5.581 0.314 1.657 -0.299 1.919 0.338 RESID 129 (T): 3.448 0.002 0.636 0.805 0.050 0.457 RESID 130 (R): 2.410 -0.169 -0.166 0.731 -0.349 0.143 DATA CS_STAT_INFO N RMS: 1.851 ppm Count: 53 Average Difference: -0.970 +/- 1.591 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 48 Average Difference: -0.126 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 52 Average Difference: 0.214 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 49 Average Difference: 0.398 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.583 ppm Count: 48 Average Difference: -0.269 +/- 0.523 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 53 Average Difference: -0.245 +/- 0.345 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 124.114 -1.318 RESID -2 (L): HA 4.345 4.345 4.241 0.104 RESID -2 (L): C 178.154 178.154 176.785 1.369 RESID -2 (L): CA 55.592 55.592 55.216 0.376 RESID -2 (L): CB 42.228 42.228 40.828 1.400 RESID -2 (L): H 8.704 8.704 8.381 0.323 RESID -1 (G): N 110.002 110.002 107.538 2.464 RESID -1 (G): C 174.468 174.468 174.354 0.114 RESID -1 (G): CA 45.323 45.323 45.078 0.245 RESID -1 (G): H 8.548 8.548 8.313 0.235 RESID 75 (K): N 123.250 123.250 122.155 1.095 RESID 75 (K): HA 4.303 4.303 4.209 0.094 RESID 75 (K): C 176.826 176.826 175.987 0.839 RESID 75 (K): CA 56.381 56.381 56.770 -0.389 RESID 75 (K): CB 32.874 32.874 32.856 0.018 RESID 75 (K): H 8.447 8.447 8.389 0.058 RESID 76 (I): N 123.138 123.138 121.914 1.224 RESID 76 (I): HA 4.092 4.092 4.107 -0.015 RESID 76 (I): C 176.311 176.311 176.325 -0.014 RESID 76 (I): CA 61.588 61.588 60.737 0.851 RESID 76 (I): CB 38.569 38.569 38.101 0.468 RESID 76 (I): H 8.315 8.315 8.172 0.143 RESID 77 (A): N 127.035 127.035 130.194 -3.159 RESID 77 (A): HA 4.258 4.258 4.230 0.028 RESID 77 (A): C 177.642 177.642 177.215 0.427 RESID 77 (A): CA 52.835 52.835 51.712 1.123 RESID 77 (A): CB 19.100 19.100 19.409 -0.309 RESID 77 (A): H 8.446 8.446 8.157 0.289 RESID 78 (Q): N 119.150 119.150 120.488 -1.338 RESID 78 (Q): HA 4.313 4.313 4.192 0.121 RESID 78 (Q): C 176.025 176.025 175.882 0.143 RESID 78 (Q): CA 55.721 55.721 56.091 -0.370 RESID 78 (Q): CB 29.531 29.531 29.317 0.214 RESID 78 (Q): H 8.323 8.323 8.325 -0.002 RESID 79 (M): N 122.456 122.456 122.080 0.376 RESID 79 (M): HA 4.619 4.619 4.591 0.028 RESID 79 (M): C 177.080 177.080 176.805 0.275 RESID 79 (M): CA 56.021 56.021 55.228 0.793 RESID 79 (M): CB 34.723 34.723 32.990 1.733 RESID 79 (M): H 8.410 8.410 8.268 0.142 RESID 80 (T): N 115.145 115.145 114.949 0.196 RESID 80 (T): HA 4.390 4.390 4.499 -0.109 RESID 80 (T): C 175.463 175.463 175.709 -0.246 RESID 80 (T): CA 61.546 61.546 60.689 0.857 RESID 80 (T): CB 70.845 70.845 70.396 0.449 RESID 80 (T): H 8.915 8.915 8.198 0.717 RESID 81 (E): N 122.254 122.254 121.323 0.931 RESID 81 (E): HA 4.007 4.007 4.046 -0.039 RESID 81 (E): C 178.734 178.734 178.904 -0.170 RESID 81 (E): CA 59.798 59.798 59.797 0.001 RESID 81 (E): CB 29.394 29.394 29.114 0.280 RESID 81 (E): H 9.076 9.076 8.984 0.092 RESID 82 (E): N 119.436 119.436 118.970 0.466 RESID 82 (E): HA 4.123 4.123 4.147 -0.024 RESID 82 (E): C 179.545 179.545 179.308 0.237 RESID 82 (E): CA 59.825 59.825 59.381 0.444 RESID 82 (E): CB 29.268 29.268 29.039 0.229 RESID 82 (E): H 8.839 8.839 8.774 0.065 RESID 83 (E): N 121.597 121.597 119.173 2.424 RESID 83 (E): HA 4.102 4.102 4.099 0.003 RESID 83 (E): C 179.440 179.440 179.205 0.235 RESID 83 (E): CA 58.903 58.903 59.102 -0.199 RESID 83 (E): CB 30.027 30.027 29.262 0.765 RESID 83 (E): H 8.029 8.029 7.594 0.435 RESID 84 (Q): N 120.565 120.565 119.958 0.607 RESID 84 (Q): HA 4.029 4.029 4.117 -0.088 RESID 84 (Q): C 178.689 178.689 178.027 0.662 RESID 84 (Q): CA 59.019 59.019 58.483 0.535 RESID 84 (Q): CB 28.613 28.613 28.304 0.309 RESID 84 (Q): H 8.575 8.575 7.848 0.727 RESID 85 (F): N 121.525 121.525 120.533 0.992 RESID 85 (F): HA 4.229 4.229 4.112 0.117 RESID 85 (F): C 177.713 177.713 176.761 0.952 RESID 85 (F): CA 60.323 60.323 61.186 -0.863 RESID 85 (F): CB 38.720 38.720 38.938 -0.218 RESID 85 (F): H 8.483 8.483 8.342 0.141 RESID 86 (A): N 121.849 121.849 121.922 -0.073 RESID 86 (A): HA 4.144 4.144 3.949 0.195 RESID 86 (A): C 180.283 180.283 179.215 1.068 RESID 86 (A): CA 54.695 54.695 55.018 -0.323 RESID 86 (A): CB 18.212 18.212 18.068 0.144 RESID 86 (A): H 8.072 8.072 8.218 -0.146 RESID 87 (L): N 120.459 120.459 120.078 0.381 RESID 87 (L): HA 4.218 4.218 3.943 0.275 RESID 87 (L): C 178.387 178.387 178.401 -0.014 RESID 87 (L): CA 57.257 57.257 57.447 -0.190 RESID 87 (L): CB 41.875 41.875 41.389 0.486 RESID 87 (L): H 8.010 8.010 7.751 0.259 RESID 88 (A): N 122.123 122.123 121.597 0.526 RESID 88 (A): HA 4.134 4.134 3.963 0.171 RESID 88 (A): C 180.241 180.241 179.508 0.733 RESID 88 (A): CA 54.492 54.492 54.747 -0.255 RESID 88 (A): CB 17.859 17.859 18.132 -0.273 RESID 88 (A): H 7.981 7.981 7.558 0.423 RESID 89 (L): N 119.923 119.923 118.903 1.020 RESID 89 (L): HA 4.134 4.134 3.981 0.153 RESID 89 (L): C 178.981 178.981 179.087 -0.106 RESID 89 (L): CA 57.004 57.004 57.234 -0.230 RESID 89 (L): CB 41.945 41.945 40.563 1.382 RESID 89 (L): H 7.897 7.897 7.554 0.343 RESID 90 (K): N 120.679 120.679 120.615 0.064 RESID 90 (K): HA 4.176 4.176 4.209 -0.033 RESID 90 (K): C 178.799 178.799 179.216 -0.417 RESID 90 (K): CA 58.199 58.199 59.398 -1.199 RESID 90 (K): CB 32.443 32.443 32.394 0.049 RESID 90 (K): H 7.913 7.913 7.965 -0.052 RESID 91 (M): N 118.958 118.958 117.702 1.256 RESID 91 (M): HA 4.366 4.366 4.056 0.310 RESID 91 (M): C 177.925 177.925 178.155 -0.230 RESID 91 (M): CA 57.121 57.121 59.603 -2.482 RESID 91 (M): CB 32.242 32.242 32.610 -0.368 RESID 91 (M): H 8.392 8.392 8.134 0.258 RESID 92 (S): N 116.458 116.458 115.251 1.207 RESID 92 (S): HA 4.376 4.376 4.355 0.021 RESID 92 (S): C 175.910 175.910 176.942 -1.032 RESID 92 (S): CA 60.139 60.139 61.062 -0.923 RESID 92 (S): CB 63.292 63.292 62.886 0.406 RESID 92 (S): H 8.268 8.268 7.781 0.487 RESID 93 (E): N 122.379 122.379 121.909 0.470 RESID 93 (E): HA 4.208 4.208 3.983 0.225 RESID 93 (E): CA 57.993 57.993 59.308 -1.315 RESID 93 (E): CB 29.786 29.786 29.400 0.386 RESID 93 (E): H 8.255 8.255 7.891 0.364 RESID 94 (Q): C 177.043 177.043 178.687 -1.644 RESID 94 (Q): CA 57.109 57.109 58.562 -1.453 RESID 94 (Q): CB 28.971 28.971 28.275 0.696 RESID 95 (E): N 121.162 121.162 119.302 1.860 RESID 95 (E): HA 4.166 4.166 4.319 -0.153 RESID 95 (E): C 177.150 177.150 178.796 -1.646 RESID 95 (E): CA 57.579 57.579 58.857 -1.278 RESID 95 (E): CB 29.982 29.982 29.445 0.537 RESID 95 (E): H 8.294 8.294 7.808 0.486 RESID 96 (A): N 123.599 123.599 121.682 1.917 RESID 96 (A): HA 4.313 4.313 4.159 0.154 RESID 96 (A): C 178.276 178.276 179.699 -1.423 RESID 96 (A): CA 53.182 53.182 54.621 -1.439 RESID 96 (A): CB 18.685 18.685 18.770 -0.085 RESID 96 (A): H 8.209 8.209 7.678 0.531 RESID 97 (R): N 119.759 119.759 115.722 4.037 RESID 97 (R): HA 4.292 4.292 4.221 0.071 RESID 97 (R): C 176.904 176.904 177.424 -0.520 RESID 97 (R): CA 56.702 56.702 56.654 0.048 RESID 97 (R): CB 30.870 30.870 29.642 1.228 RESID 97 (R): H 8.123 8.123 7.793 0.330 RESID 98 (E): N 121.995 121.995 117.262 4.733 RESID 98 (E): HA 4.260 4.260 4.209 0.051 RESID 98 (E): C 176.939 176.939 176.461 0.478 RESID 98 (E): CA 56.950 56.950 56.721 0.229 RESID 98 (E): CB 30.051 30.051 29.420 0.631 RESID 98 (E): H 8.382 8.382 7.632 0.750 RESID 99 (V): N 121.412 121.412 119.624 1.788 RESID 99 (V): HA 4.071 4.071 3.932 0.139 RESID 99 (V): C 176.276 176.276 175.770 0.506 RESID 99 (V): CA 62.936 62.936 62.616 0.320 RESID 99 (V): CB 32.750 32.750 31.933 0.817 RESID 99 (V): H 8.269 8.269 7.152 1.117 RESID 100 (N): N 122.455 122.455 126.349 -3.894 RESID 100 (N): HA 4.819 4.819 4.774 0.045 RESID 100 (N): C 175.671 175.671 176.437 -0.766 RESID 100 (N): CA 53.425 53.425 53.278 0.147 RESID 100 (N): CB 39.040 39.040 39.462 -0.421 RESID 100 (N): H 8.642 8.642 8.687 -0.045 RESID 101 (S): N 117.265 117.265 121.217 -3.952 RESID 101 (S): HA 4.408 4.408 4.126 0.282 RESID 101 (S): C 175.147 175.147 175.763 -0.616 RESID 101 (S): CA 59.187 59.187 61.294 -2.107 RESID 101 (S): CB 63.672 63.672 62.909 0.763 RESID 101 (S): H 8.548 8.548 8.999 -0.451 RESID 102 (Q): N 122.686 122.686 120.518 2.168 RESID 102 (Q): HA 4.292 4.292 4.118 0.174 RESID 102 (Q): C 177.127 177.127 178.185 -1.058 RESID 102 (Q): CA 57.385 57.385 58.609 -1.224 RESID 102 (Q): CB 28.800 28.800 27.807 0.993 RESID 102 (Q): H 8.596 8.596 8.712 -0.116 RESID 103 (E): N 121.071 121.071 119.091 1.980 RESID 103 (E): HA 4.176 4.176 4.236 -0.060 RESID 103 (E): C 178.080 178.080 178.778 -0.698 RESID 103 (E): CA 58.301 58.301 59.286 -0.986 RESID 103 (E): CB 29.701 29.701 28.833 0.868 RESID 103 (E): H 8.502 8.502 7.926 0.576 RESID 104 (E): N 121.073 121.073 120.262 0.811 RESID 104 (E): C 178.186 178.186 178.896 -0.710 RESID 104 (E): H 8.389 8.389 7.715 0.674 RESID 105 (E): N 121.561 121.561 120.688 0.873 RESID 105 (E): C 178.380 178.380 178.845 -0.465 RESID 105 (E): H 8.454 8.454 7.642 0.812 RESID 106 (E): N 120.852 120.852 119.142 1.710 RESID 106 (E): C 178.758 178.758 178.757 0.001 RESID 106 (E): H 8.473 8.473 8.290 0.183 RESID 107 (E): N 120.445 120.445 119.973 0.472 RESID 107 (E): C 178.661 178.661 178.474 0.187 RESID 107 (E): H 8.396 8.396 7.778 0.618 RESID 108 (E): N 121.089 121.089 120.022 1.067 RESID 108 (E): C 178.454 178.454 179.124 -0.670 RESID 108 (E): H 8.139 8.139 7.595 0.544 RESID 109 (L): N 120.552 120.552 120.373 0.179 RESID 109 (L): HA 4.113 4.113 4.011 0.102 RESID 109 (L): C 180.104 180.104 178.942 1.162 RESID 109 (L): CA 57.910 57.910 58.265 -0.355 RESID 109 (L): CB 41.691 41.691 41.780 -0.089 RESID 109 (L): H 8.097 8.097 7.682 0.415 RESID 110 (L): N 121.275 121.275 119.240 2.035 RESID 110 (L): HA 4.239 4.239 3.852 0.387 RESID 110 (L): CA 57.495 57.495 58.187 -0.692 RESID 110 (L): CB 41.656 41.656 41.313 0.343 RESID 110 (L): H 7.964 7.964 8.193 -0.229 RESID 112 (K): N 120.602 120.602 119.655 0.947 RESID 112 (K): C 177.904 177.904 178.663 -0.759 RESID 112 (K): H 8.279 8.279 7.745 0.534 RESID 113 (A): N 122.972 122.972 121.927 1.045 RESID 113 (A): HA 4.282 4.282 4.123 0.159 RESID 113 (A): C 180.557 180.557 179.911 0.646 RESID 113 (A): CA 54.476 54.476 54.876 -0.399 RESID 113 (A): CB 18.266 18.266 18.379 -0.113 RESID 113 (A): H 7.992 7.992 7.981 0.011 RESID 114 (I): N 120.299 120.299 118.793 1.506 RESID 114 (I): HA 3.849 3.849 3.599 0.250 RESID 114 (I): C 178.314 178.314 177.809 0.505 RESID 114 (I): CA 63.783 63.783 65.132 -1.349 RESID 114 (I): CB 38.331 38.331 37.760 0.571 RESID 114 (I): H 8.231 8.231 7.907 0.324 RESID 115 (A): N 124.227 124.227 121.952 2.275 RESID 115 (A): HA 4.208 4.208 3.948 0.260 RESID 115 (A): C 179.824 179.824 179.662 0.162 RESID 115 (A): CA 54.557 54.557 55.360 -0.803 RESID 115 (A): CB 18.281 18.281 17.929 0.352 RESID 115 (A): H 8.087 8.087 7.770 0.317 RESID 116 (E): N 118.344 118.344 118.131 0.213 RESID 116 (E): HA 4.208 4.208 3.912 0.296 RESID 116 (E): C 178.142 178.142 179.083 -0.941 RESID 116 (E): CA 57.988 57.988 59.300 -1.312 RESID 116 (E): CB 29.653 29.653 29.415 0.238 RESID 116 (E): H 8.322 8.322 8.023 0.299 RESID 117 (S): N 115.778 115.778 115.648 0.130 RESID 117 (S): HA 4.380 4.380 4.218 0.162 RESID 117 (S): C 175.595 175.595 176.790 -1.195 RESID 117 (S): CA 59.926 59.926 61.557 -1.631 RESID 117 (S): CB 63.351 63.351 63.010 0.341 RESID 117 (S): H 8.050 8.050 7.778 0.272 RESID 118 (L): N 122.792 122.792 120.360 2.432 RESID 118 (L): HA 4.282 4.282 4.107 0.175 RESID 118 (L): C 177.998 177.998 178.983 -0.985 RESID 118 (L): CA 56.141 56.141 57.465 -1.324 RESID 118 (L): CB 42.074 42.074 41.597 0.477 RESID 118 (L): H 7.984 7.984 7.818 0.166 RESID 119 (N): N 118.030 118.030 115.847 2.183 RESID 119 (N): HA 4.703 4.703 4.572 0.131 RESID 119 (N): C 175.640 175.640 176.663 -1.023 RESID 119 (N): CA 53.761 53.761 55.030 -1.269 RESID 119 (N): CB 38.823 38.823 38.875 -0.052 RESID 119 (N): H 8.199 8.199 7.952 0.247 RESID 120 (S): N 115.677 115.677 113.751 1.926 RESID 120 (S): HA 4.473 4.473 4.486 -0.013 RESID 120 (S): CA 58.803 58.803 58.442 0.361 RESID 120 (S): CB 63.708 63.708 63.714 -0.006 RESID 120 (S): H 8.200 8.200 7.807 0.393 RESID 123 (P): C 177.186 177.186 176.173 1.013 RESID 123 (P): CA 63.358 63.358 62.822 0.536 RESID 123 (P): CB 32.163 32.163 32.023 0.140 RESID 124 (S): N 116.200 116.200 117.426 -1.226 RESID 124 (S): HA 4.990 4.990 4.215 0.775 RESID 124 (S): C 174.548 174.548 174.766 -0.218 RESID 124 (S): CA 58.600 58.600 58.839 -0.239 RESID 124 (S): CB 63.727 63.727 63.841 -0.114 RESID 124 (S): H 8.596 8.596 8.247 0.349 RESID 125 (D): N 122.649 122.649 126.038 -3.389 RESID 125 (D): HA 4.608 4.608 4.659 -0.051 RESID 125 (D): C 176.378 176.378 177.466 -1.088 RESID 125 (D): CA 54.247 54.247 54.627 -0.380 RESID 125 (D): CB 41.080 41.080 41.541 -0.461 RESID 125 (D): H 8.427 8.427 8.645 -0.218 RESID 126 (A): N 124.975 124.975 126.547 -1.572 RESID 126 (A): HA 4.303 4.303 4.126 0.177 RESID 126 (A): C 178.138 178.138 177.919 0.219 RESID 126 (A): CA 53.067 53.067 54.232 -1.165 RESID 126 (A): CB 18.919 18.919 18.593 0.326 RESID 126 (A): H 8.401 8.401 8.437 -0.036 RESID 127 (S): N 114.892 114.892 113.048 1.844 RESID 127 (S): HA 4.380 4.380 4.311 0.069 RESID 127 (S): C 174.582 174.582 174.979 -0.397 RESID 127 (S): CA 58.826 58.826 58.709 0.117 RESID 127 (S): CB 63.662 63.662 63.324 0.338 RESID 127 (S): H 8.403 8.403 7.827 0.576 RESID 128 (A): N 125.815 125.815 123.800 2.015 RESID 128 (A): HA 4.389 4.389 4.053 0.336 RESID 128 (A): C 177.957 177.957 176.551 1.406 RESID 128 (A): CA 52.712 52.712 52.910 -0.198 RESID 128 (A): CB 19.244 19.244 17.233 2.011 RESID 128 (A): H 8.266 8.266 7.797 0.469 RESID 129 (T): N 113.766 113.766 115.229 -1.463 RESID 129 (T): HA 4.310 4.310 4.204 0.106 RESID 129 (T): C 174.414 174.414 174.468 -0.054 RESID 129 (T): CA 62.010 62.010 63.105 -1.095 RESID 129 (T): CB 69.748 69.748 69.303 0.445 RESID 129 (T): H 8.200 8.200 8.033 0.167 RESID 130 (R): N 124.611 124.611 125.119 -0.508 RESID 130 (R): HA 4.450 4.450 4.477 -0.027 RESID 130 (R): C 175.443 175.443 176.538 -1.095 RESID 130 (R): CA 55.979 55.979 55.145 0.834 RESID 130 (R): CB 30.903 30.903 30.372 0.531 RESID 130 (R): H 8.457 8.457 8.539 -0.082 N HA C CA CB H RESID -1 (G): 2.464 ----- 0.114 0.245 ----- 0.235 RESID 75 (K): 1.095 0.094 0.839 -0.389 0.018 0.058 RESID 76 (I): 1.224 -0.015 -0.014 0.851 0.468 0.143 RESID 77 (A): -3.159 0.028 0.427 1.123 -0.309 0.289 RESID 78 (Q): -1.338 0.121 0.143 -0.370 0.214 -0.002 RESID 79 (M): 0.376 0.028 0.275 0.793 1.733 0.142 RESID 80 (T): 0.196 -0.109 -0.246 0.857 0.449 0.717 RESID 81 (E): 0.931 -0.039 -0.170 0.001 0.280 0.092 RESID 82 (E): 0.466 -0.024 0.237 0.444 0.229 0.065 RESID 83 (E): 2.424 0.003 0.235 -0.199 0.765 0.435 RESID 84 (Q): 0.607 -0.088 0.662 0.535 0.309 0.727 RESID 85 (F): 0.992 0.117 0.952 -0.863 -0.218 0.141 RESID 86 (A): -0.073 0.195 1.068 -0.323 0.144 -0.146 RESID 87 (L): 0.381 0.275 -0.014 -0.190 0.486 0.259 RESID 88 (A): 0.526 0.171 0.733 -0.255 -0.273 0.423 RESID 89 (L): 1.020 0.153 -0.106 -0.230 1.382 0.343 RESID 90 (K): 0.064 -0.033 -0.417 -1.199 0.049 -0.052 RESID 91 (M): 1.256 0.310 -0.230 -2.482 -0.368 0.258 RESID 92 (S): 1.207 0.021 -1.032 -0.923 0.406 0.487 RESID 93 (E): 0.470 0.225 ----- -1.315 0.386 0.364 RESID 94 (Q): ----- ----- -1.644 -1.453 0.696 ----- RESID 95 (E): 1.860 -0.153 -1.646 -1.278 0.537 0.486 RESID 96 (A): 1.917 0.154 -1.423 -1.439 -0.085 0.531 RESID 97 (R): 4.037 0.071 -0.520 0.048 1.228 0.330 RESID 98 (E): 4.733 0.051 0.478 0.229 0.631 0.750 RESID 99 (V): 1.788 0.139 0.506 0.320 0.817 1.117 RESID 100 (N): -3.894 0.045 -0.766 0.147 -0.421 -0.045 RESID 101 (S): -3.952 0.282 -0.616 -2.107 0.763 -0.451 RESID 102 (Q): 2.168 0.174 -1.058 -1.224 0.993 -0.116 RESID 103 (E): 1.980 -0.060 -0.698 -0.986 0.868 0.576 RESID 104 (E): 0.811 ----- -0.710 ----- ----- 0.674 RESID 105 (E): 0.873 ----- -0.465 ----- ----- 0.812 RESID 106 (E): 1.710 ----- 0.001 ----- ----- 0.183 RESID 107 (E): 0.472 ----- 0.187 ----- ----- 0.618 RESID 108 (E): 1.067 ----- -0.670 ----- ----- 0.544 RESID 109 (L): 0.179 0.102 1.162 -0.355 -0.089 0.415 RESID 110 (L): 2.035 0.387 ----- -0.692 0.343 -0.229 RESID 112 (K): 0.947 ----- -0.759 ----- ----- 0.534 RESID 113 (A): 1.045 0.159 0.646 -0.399 -0.113 0.011 RESID 114 (I): 1.506 0.250 0.505 -1.349 0.571 0.324 RESID 115 (A): 2.275 0.260 0.162 -0.803 0.352 0.317 RESID 116 (E): 0.213 0.296 -0.941 -1.312 0.238 0.299 RESID 117 (S): 0.130 0.162 -1.195 -1.631 0.341 0.272 RESID 118 (L): 2.432 0.175 -0.985 -1.324 0.477 0.166 RESID 119 (N): 2.183 0.131 -1.023 -1.269 -0.052 0.247 RESID 120 (S): 1.926 -0.013 ----- 0.361 -0.006 0.393 RESID 123 (P): ----- ----- 1.013 0.536 0.140 ----- RESID 124 (S): -1.226 0.775 -0.218 -0.239 -0.114 0.349 RESID 125 (D): -3.389 -0.051 -1.088 -0.380 -0.461 -0.218 RESID 126 (A): -1.572 0.177 0.219 -1.165 0.326 -0.036 RESID 127 (S): 1.844 0.069 -0.397 0.117 0.338 0.576 RESID 128 (A): 2.015 0.336 1.406 -0.198 2.011 0.469 RESID 129 (T): -1.463 0.106 -0.054 -1.095 0.445 0.167 RESID 130 (R): -0.508 -0.027 -1.095 0.834 0.531 -0.082 DATA CS_STAT_INFO N RMS: 1.858 ppm Count: 53 Average Difference: -0.678 +/- 1.747 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 48 Average Difference: -0.133 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 52 Average Difference: 0.132 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 49 Average Difference: 0.441 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 0.660 ppm Count: 48 Average Difference: -0.393 +/- 0.536 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 53 Average Difference: -0.288 +/- 0.299 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 119.377 3.419 RESID -2 (L): HA 4.345 4.345 4.322 0.023 RESID -2 (L): C 178.154 178.154 178.318 -0.164 RESID -2 (L): CA 55.592 55.592 55.873 -0.281 RESID -2 (L): CB 42.228 42.228 41.890 0.338 RESID -2 (L): H 8.704 8.704 7.632 1.072 RESID -1 (G): N 110.002 110.002 108.776 1.226 RESID -1 (G): C 174.468 174.468 174.945 -0.477 RESID -1 (G): CA 45.323 45.323 44.966 0.357 RESID -1 (G): H 8.548 8.548 8.831 -0.283 RESID 75 (K): N 123.250 123.250 122.377 0.873 RESID 75 (K): HA 4.303 4.303 4.353 -0.050 RESID 75 (K): C 176.826 176.826 176.515 0.311 RESID 75 (K): CA 56.381 56.381 56.005 0.376 RESID 75 (K): CB 32.874 32.874 33.124 -0.250 RESID 75 (K): H 8.447 8.447 8.333 0.114 RESID 76 (I): N 123.138 123.138 121.863 1.275 RESID 76 (I): HA 4.092 4.092 4.132 -0.040 RESID 76 (I): C 176.311 176.311 176.560 -0.249 RESID 76 (I): CA 61.588 61.588 60.830 0.758 RESID 76 (I): CB 38.569 38.569 38.279 0.290 RESID 76 (I): H 8.315 8.315 8.262 0.053 RESID 77 (A): N 127.035 127.035 130.067 -3.032 RESID 77 (A): HA 4.258 4.258 4.342 -0.084 RESID 77 (A): C 177.642 177.642 177.407 0.235 RESID 77 (A): CA 52.835 52.835 51.603 1.232 RESID 77 (A): CB 19.100 19.100 19.513 -0.413 RESID 77 (A): H 8.446 8.446 8.124 0.322 RESID 78 (Q): N 119.150 119.150 119.493 -0.343 RESID 78 (Q): HA 4.313 4.313 4.200 0.113 RESID 78 (Q): C 176.025 176.025 175.503 0.522 RESID 78 (Q): CA 55.721 55.721 55.857 -0.136 RESID 78 (Q): CB 29.531 29.531 29.192 0.339 RESID 78 (Q): H 8.323 8.323 8.355 -0.032 RESID 79 (M): N 122.456 122.456 121.279 1.177 RESID 79 (M): HA 4.619 4.619 4.871 -0.252 RESID 79 (M): C 177.080 177.080 177.170 -0.090 RESID 79 (M): CA 56.021 56.021 54.567 1.454 RESID 79 (M): CB 34.723 34.723 33.342 1.381 RESID 79 (M): H 8.410 8.410 8.225 0.185 RESID 80 (T): N 115.145 115.145 115.250 -0.105 RESID 80 (T): HA 4.390 4.390 4.486 -0.096 RESID 80 (T): C 175.463 175.463 175.972 -0.509 RESID 80 (T): CA 61.546 61.546 60.679 0.867 RESID 80 (T): CB 70.845 70.845 70.911 -0.066 RESID 80 (T): H 8.915 8.915 8.540 0.375 RESID 81 (E): N 122.254 122.254 121.916 0.338 RESID 81 (E): HA 4.007 4.007 3.983 0.024 RESID 81 (E): C 178.734 178.734 178.784 -0.050 RESID 81 (E): CA 59.798 59.798 59.706 0.092 RESID 81 (E): CB 29.394 29.394 28.792 0.602 RESID 81 (E): H 9.076 9.076 8.987 0.089 RESID 82 (E): N 119.436 119.436 119.533 -0.097 RESID 82 (E): HA 4.123 4.123 4.147 -0.024 RESID 82 (E): C 179.545 179.545 179.144 0.401 RESID 82 (E): CA 59.825 59.825 59.332 0.493 RESID 82 (E): CB 29.268 29.268 29.260 0.008 RESID 82 (E): H 8.839 8.839 8.736 0.103 RESID 83 (E): N 121.597 121.597 119.605 1.992 RESID 83 (E): HA 4.102 4.102 4.021 0.081 RESID 83 (E): C 179.440 179.440 179.014 0.426 RESID 83 (E): CA 58.903 58.903 59.147 -0.244 RESID 83 (E): CB 30.027 30.027 29.504 0.523 RESID 83 (E): H 8.029 8.029 7.576 0.453 RESID 84 (Q): N 120.565 120.565 119.843 0.722 RESID 84 (Q): HA 4.029 4.029 4.098 -0.069 RESID 84 (Q): C 178.689 178.689 178.173 0.516 RESID 84 (Q): CA 59.019 59.019 58.612 0.407 RESID 84 (Q): CB 28.613 28.613 28.310 0.303 RESID 84 (Q): H 8.575 8.575 7.888 0.687 RESID 85 (F): N 121.525 121.525 120.263 1.262 RESID 85 (F): HA 4.229 4.229 4.161 0.068 RESID 85 (F): C 177.713 177.713 176.841 0.872 RESID 85 (F): CA 60.323 60.323 60.789 -0.466 RESID 85 (F): CB 38.720 38.720 38.869 -0.149 RESID 85 (F): H 8.483 8.483 7.998 0.485 RESID 86 (A): N 121.849 121.849 122.437 -0.588 RESID 86 (A): HA 4.144 4.144 3.908 0.236 RESID 86 (A): C 180.283 180.283 179.451 0.832 RESID 86 (A): CA 54.695 54.695 55.070 -0.375 RESID 86 (A): CB 18.212 18.212 18.148 0.064 RESID 86 (A): H 8.072 8.072 8.029 0.043 RESID 87 (L): N 120.459 120.459 119.634 0.825 RESID 87 (L): HA 4.218 4.218 3.921 0.297 RESID 87 (L): C 178.387 178.387 178.850 -0.463 RESID 87 (L): CA 57.257 57.257 57.936 -0.679 RESID 87 (L): CB 41.875 41.875 41.388 0.487 RESID 87 (L): H 8.010 8.010 8.238 -0.228 RESID 88 (A): N 122.123 122.123 121.844 0.279 RESID 88 (A): HA 4.134 4.134 3.979 0.155 RESID 88 (A): C 180.241 180.241 179.696 0.545 RESID 88 (A): CA 54.492 54.492 54.790 -0.298 RESID 88 (A): CB 17.859 17.859 18.144 -0.285 RESID 88 (A): H 7.981 7.981 7.566 0.415 RESID 89 (L): N 119.923 119.923 118.541 1.382 RESID 89 (L): HA 4.134 4.134 3.776 0.358 RESID 89 (L): C 178.981 178.981 178.967 0.014 RESID 89 (L): CA 57.004 57.004 57.342 -0.338 RESID 89 (L): CB 41.945 41.945 41.416 0.529 RESID 89 (L): H 7.897 7.897 7.423 0.474 RESID 90 (K): N 120.679 120.679 120.067 0.612 RESID 90 (K): HA 4.176 4.176 4.037 0.139 RESID 90 (K): C 178.799 178.799 178.896 -0.097 RESID 90 (K): CA 58.199 58.199 58.803 -0.604 RESID 90 (K): CB 32.443 32.443 32.216 0.227 RESID 90 (K): H 7.913 7.913 7.783 0.130 RESID 91 (M): N 118.958 118.958 118.458 0.500 RESID 91 (M): HA 4.366 4.366 4.004 0.362 RESID 91 (M): C 177.925 177.925 178.193 -0.268 RESID 91 (M): CA 57.121 57.121 59.818 -2.697 RESID 91 (M): CB 32.242 32.242 32.463 -0.221 RESID 91 (M): H 8.392 8.392 8.184 0.208 RESID 92 (S): N 116.458 116.458 116.056 0.402 RESID 92 (S): HA 4.376 4.376 4.287 0.089 RESID 92 (S): C 175.910 175.910 176.679 -0.769 RESID 92 (S): CA 60.139 60.139 62.190 -2.051 RESID 92 (S): CB 63.292 63.292 62.944 0.348 RESID 92 (S): H 8.268 8.268 7.749 0.519 RESID 93 (E): N 122.379 122.379 121.335 1.044 RESID 93 (E): HA 4.208 4.208 3.964 0.244 RESID 93 (E): CA 57.993 57.993 59.383 -1.391 RESID 93 (E): CB 29.786 29.786 29.512 0.274 RESID 93 (E): H 8.255 8.255 7.685 0.570 RESID 94 (Q): C 177.043 177.043 178.752 -1.709 RESID 94 (Q): CA 57.109 57.109 58.558 -1.449 RESID 94 (Q): CB 28.971 28.971 28.311 0.660 RESID 95 (E): N 121.162 121.162 119.633 1.529 RESID 95 (E): HA 4.166 4.166 4.040 0.126 RESID 95 (E): C 177.150 177.150 178.555 -1.405 RESID 95 (E): CA 57.579 57.579 58.788 -1.209 RESID 95 (E): CB 29.982 29.982 29.379 0.603 RESID 95 (E): H 8.294 8.294 7.972 0.322 RESID 96 (A): N 123.599 123.599 121.563 2.036 RESID 96 (A): HA 4.313 4.313 4.133 0.180 RESID 96 (A): C 178.276 178.276 179.770 -1.494 RESID 96 (A): CA 53.182 53.182 54.651 -1.469 RESID 96 (A): CB 18.685 18.685 18.809 -0.124 RESID 96 (A): H 8.209 8.209 7.657 0.552 RESID 97 (R): N 119.759 119.759 116.627 3.132 RESID 97 (R): HA 4.292 4.292 4.103 0.189 RESID 97 (R): C 176.904 176.904 177.817 -0.913 RESID 97 (R): CA 56.702 56.702 57.771 -1.069 RESID 97 (R): CB 30.870 30.870 29.924 0.946 RESID 97 (R): H 8.123 8.123 7.945 0.178 RESID 98 (E): N 121.995 121.995 116.784 5.211 RESID 98 (E): HA 4.260 4.260 4.287 -0.027 RESID 98 (E): C 176.939 176.939 176.446 0.493 RESID 98 (E): CA 56.950 56.950 56.464 0.486 RESID 98 (E): CB 30.051 30.051 29.248 0.803 RESID 98 (E): H 8.382 8.382 7.652 0.730 RESID 99 (V): N 121.412 121.412 120.765 0.647 RESID 99 (V): HA 4.071 4.071 3.992 0.079 RESID 99 (V): C 176.276 176.276 175.379 0.897 RESID 99 (V): CA 62.936 62.936 62.220 0.716 RESID 99 (V): CB 32.750 32.750 32.150 0.600 RESID 99 (V): H 8.269 8.269 7.304 0.965 RESID 100 (N): N 122.455 122.455 125.126 -2.671 RESID 100 (N): HA 4.819 4.819 4.740 0.079 RESID 100 (N): C 175.671 175.671 175.425 0.246 RESID 100 (N): CA 53.425 53.425 53.017 0.408 RESID 100 (N): CB 39.040 39.040 39.400 -0.360 RESID 100 (N): H 8.642 8.642 8.720 -0.078 RESID 101 (S): N 117.265 117.265 117.513 -0.248 RESID 101 (S): HA 4.408 4.408 4.249 0.159 RESID 101 (S): C 175.147 175.147 175.962 -0.815 RESID 101 (S): CA 59.187 59.187 60.463 -1.276 RESID 101 (S): CB 63.672 63.672 63.245 0.427 RESID 101 (S): H 8.548 8.548 9.066 -0.518 RESID 102 (Q): N 122.686 122.686 120.295 2.391 RESID 102 (Q): HA 4.292 4.292 4.075 0.217 RESID 102 (Q): C 177.127 177.127 178.189 -1.062 RESID 102 (Q): CA 57.385 57.385 58.985 -1.600 RESID 102 (Q): CB 28.800 28.800 28.061 0.739 RESID 102 (Q): H 8.596 8.596 8.602 -0.006 RESID 103 (E): N 121.071 121.071 119.907 1.164 RESID 103 (E): HA 4.176 4.176 4.014 0.162 RESID 103 (E): C 178.080 178.080 178.820 -0.740 RESID 103 (E): CA 58.301 58.301 60.030 -1.729 RESID 103 (E): CB 29.701 29.701 29.230 0.471 RESID 103 (E): H 8.502 8.502 8.021 0.481 RESID 104 (E): N 121.073 121.073 119.046 2.027 RESID 104 (E): C 178.186 178.186 179.019 -0.833 RESID 104 (E): H 8.389 8.389 7.821 0.568 RESID 105 (E): N 121.561 121.561 120.113 1.448 RESID 105 (E): C 178.380 178.380 178.448 -0.068 RESID 105 (E): H 8.454 8.454 7.909 0.545 RESID 106 (E): N 120.852 120.852 120.193 0.659 RESID 106 (E): C 178.758 178.758 178.958 -0.200 RESID 106 (E): H 8.473 8.473 8.340 0.133 RESID 107 (E): N 120.445 120.445 119.077 1.368 RESID 107 (E): C 178.661 178.661 178.892 -0.231 RESID 107 (E): H 8.396 8.396 7.749 0.647 RESID 108 (E): N 121.089 121.089 120.373 0.716 RESID 108 (E): C 178.454 178.454 179.050 -0.596 RESID 108 (E): H 8.139 8.139 7.589 0.550 RESID 109 (L): N 120.552 120.552 120.165 0.387 RESID 109 (L): HA 4.113 4.113 4.014 0.099 RESID 109 (L): C 180.104 180.104 179.410 0.694 RESID 109 (L): CA 57.910 57.910 57.556 0.354 RESID 109 (L): CB 41.691 41.691 41.791 -0.100 RESID 109 (L): H 8.097 8.097 8.351 -0.254 RESID 110 (L): N 121.275 121.275 120.275 1.000 RESID 110 (L): HA 4.239 4.239 3.965 0.274 RESID 110 (L): CA 57.495 57.495 58.055 -0.560 RESID 110 (L): CB 41.656 41.656 41.548 0.108 RESID 110 (L): H 7.964 7.964 8.243 -0.279 RESID 112 (K): N 120.602 120.602 119.496 1.106 RESID 112 (K): C 177.904 177.904 178.451 -0.547 RESID 112 (K): H 8.279 8.279 7.841 0.438 RESID 113 (A): N 122.972 122.972 122.110 0.862 RESID 113 (A): HA 4.282 4.282 4.136 0.146 RESID 113 (A): C 180.557 180.557 179.943 0.614 RESID 113 (A): CA 54.476 54.476 54.877 -0.401 RESID 113 (A): CB 18.266 18.266 18.286 -0.020 RESID 113 (A): H 7.992 7.992 7.990 0.002 RESID 114 (I): N 120.299 120.299 118.939 1.360 RESID 114 (I): HA 3.849 3.849 3.602 0.247 RESID 114 (I): C 178.314 178.314 177.710 0.604 RESID 114 (I): CA 63.783 63.783 65.289 -1.506 RESID 114 (I): CB 38.331 38.331 37.838 0.493 RESID 114 (I): H 8.231 8.231 7.806 0.425 RESID 115 (A): N 124.227 124.227 121.922 2.305 RESID 115 (A): HA 4.208 4.208 3.947 0.261 RESID 115 (A): C 179.824 179.824 179.666 0.158 RESID 115 (A): CA 54.557 54.557 55.384 -0.827 RESID 115 (A): CB 18.281 18.281 17.958 0.323 RESID 115 (A): H 8.087 8.087 7.858 0.229 RESID 116 (E): N 118.344 118.344 118.761 -0.417 RESID 116 (E): HA 4.208 4.208 3.957 0.251 RESID 116 (E): C 178.142 178.142 179.444 -1.302 RESID 116 (E): CA 57.988 57.988 59.269 -1.281 RESID 116 (E): CB 29.653 29.653 29.472 0.181 RESID 116 (E): H 8.322 8.322 8.298 0.024 RESID 117 (S): N 115.778 115.778 115.794 -0.016 RESID 117 (S): HA 4.380 4.380 4.185 0.195 RESID 117 (S): C 175.595 175.595 176.238 -0.643 RESID 117 (S): CA 59.926 59.926 62.253 -2.327 RESID 117 (S): CB 63.351 63.351 63.078 0.273 RESID 117 (S): H 8.050 8.050 7.954 0.096 RESID 118 (L): N 122.792 122.792 121.158 1.634 RESID 118 (L): HA 4.282 4.282 4.133 0.149 RESID 118 (L): C 177.998 177.998 179.259 -1.261 RESID 118 (L): CA 56.141 56.141 57.586 -1.445 RESID 118 (L): CB 42.074 42.074 41.818 0.256 RESID 118 (L): H 7.984 7.984 7.777 0.207 RESID 119 (N): N 118.030 118.030 117.549 0.481 RESID 119 (N): HA 4.703 4.703 4.539 0.164 RESID 119 (N): C 175.640 175.640 176.595 -0.955 RESID 119 (N): CA 53.761 53.761 55.920 -2.159 RESID 119 (N): CB 38.823 38.823 38.633 0.190 RESID 119 (N): H 8.199 8.199 8.309 -0.110 RESID 120 (S): N 115.677 115.677 113.235 2.442 RESID 120 (S): HA 4.473 4.473 4.438 0.035 RESID 120 (S): CA 58.803 58.803 59.003 -0.200 RESID 120 (S): CB 63.708 63.708 63.780 -0.072 RESID 120 (S): H 8.200 8.200 7.804 0.396 RESID 123 (P): C 177.186 177.186 176.140 1.046 RESID 123 (P): CA 63.358 63.358 62.765 0.593 RESID 123 (P): CB 32.163 32.163 32.328 -0.165 RESID 124 (S): N 116.200 116.200 117.763 -1.563 RESID 124 (S): HA 4.990 4.990 4.449 0.541 RESID 124 (S): C 174.548 174.548 174.443 0.105 RESID 124 (S): CA 58.600 58.600 58.085 0.515 RESID 124 (S): CB 63.727 63.727 63.780 -0.053 RESID 124 (S): H 8.596 8.596 8.346 0.250 RESID 125 (D): N 122.649 122.649 124.159 -1.510 RESID 125 (D): HA 4.608 4.608 4.677 -0.069 RESID 125 (D): C 176.378 176.378 176.808 -0.430 RESID 125 (D): CA 54.247 54.247 54.671 -0.424 RESID 125 (D): CB 41.080 41.080 41.613 -0.533 RESID 125 (D): H 8.427 8.427 8.550 -0.123 RESID 126 (A): N 124.975 124.975 127.156 -2.181 RESID 126 (A): HA 4.303 4.303 4.120 0.183 RESID 126 (A): C 178.138 178.138 178.205 -0.067 RESID 126 (A): CA 53.067 53.067 54.169 -1.102 RESID 126 (A): CB 18.919 18.919 18.777 0.142 RESID 126 (A): H 8.401 8.401 8.473 -0.072 RESID 127 (S): N 114.892 114.892 112.961 1.931 RESID 127 (S): HA 4.380 4.380 4.325 0.055 RESID 127 (S): C 174.582 174.582 174.827 -0.245 RESID 127 (S): CA 58.826 58.826 58.689 0.137 RESID 127 (S): CB 63.662 63.662 63.432 0.230 RESID 127 (S): H 8.403 8.403 7.973 0.430 RESID 128 (A): N 125.815 125.815 123.414 2.401 RESID 128 (A): HA 4.389 4.389 4.132 0.257 RESID 128 (A): C 177.957 177.957 176.729 1.228 RESID 128 (A): CA 52.712 52.712 53.004 -0.292 RESID 128 (A): CB 19.244 19.244 17.438 1.806 RESID 128 (A): H 8.266 8.266 7.350 0.916 RESID 129 (T): N 113.766 113.766 116.032 -2.266 RESID 129 (T): HA 4.310 4.310 4.248 0.062 RESID 129 (T): C 174.414 174.414 174.555 -0.141 RESID 129 (T): CA 62.010 62.010 63.236 -1.226 RESID 129 (T): CB 69.748 69.748 69.367 0.381 RESID 129 (T): H 8.200 8.200 7.652 0.548 RESID 130 (R): N 124.611 124.611 126.974 -2.363 RESID 130 (R): HA 4.450 4.450 4.383 0.067 RESID 130 (R): C 175.443 175.443 174.957 0.486 RESID 130 (R): CA 55.979 55.979 56.880 -0.901 RESID 130 (R): CB 30.903 30.903 30.681 0.222 RESID 130 (R): H 8.457 8.457 8.633 -0.176 N HA C CA CB H RESID -1 (G): 1.226 ----- -0.477 0.357 ----- -0.283 RESID 75 (K): 0.873 -0.050 0.311 0.376 -0.250 0.114 RESID 76 (I): 1.275 -0.040 -0.249 0.758 0.290 0.053 RESID 77 (A): -3.032 -0.084 0.235 1.232 -0.413 0.322 RESID 78 (Q): -0.343 0.113 0.522 -0.136 0.339 -0.032 RESID 79 (M): 1.177 -0.252 -0.090 1.454 1.381 0.185 RESID 80 (T): -0.105 -0.096 -0.509 0.867 -0.066 0.375 RESID 81 (E): 0.338 0.024 -0.050 0.092 0.602 0.089 RESID 82 (E): -0.097 -0.024 0.401 0.493 0.008 0.103 RESID 83 (E): 1.992 0.081 0.426 -0.244 0.523 0.453 RESID 84 (Q): 0.722 -0.069 0.516 0.407 0.303 0.687 RESID 85 (F): 1.262 0.068 0.872 -0.466 -0.149 0.485 RESID 86 (A): -0.588 0.236 0.832 -0.375 0.064 0.043 RESID 87 (L): 0.825 0.297 -0.463 -0.679 0.487 -0.228 RESID 88 (A): 0.279 0.155 0.545 -0.298 -0.285 0.415 RESID 89 (L): 1.382 0.358 0.014 -0.338 0.529 0.474 RESID 90 (K): 0.612 0.139 -0.097 -0.604 0.227 0.130 RESID 91 (M): 0.500 0.362 -0.268 -2.697 -0.221 0.208 RESID 92 (S): 0.402 0.089 -0.769 -2.051 0.348 0.519 RESID 93 (E): 1.044 0.244 ----- -1.391 0.274 0.570 RESID 94 (Q): ----- ----- -1.709 -1.449 0.660 ----- RESID 95 (E): 1.529 0.126 -1.405 -1.209 0.603 0.322 RESID 96 (A): 2.036 0.180 -1.494 -1.469 -0.124 0.552 RESID 97 (R): 3.132 0.189 -0.913 -1.069 0.946 0.178 RESID 98 (E): 5.211 -0.027 0.493 0.486 0.803 0.730 RESID 99 (V): 0.647 0.079 0.897 0.716 0.600 0.965 RESID 100 (N): -2.671 0.079 0.246 0.408 -0.360 -0.078 RESID 101 (S): -0.248 0.159 -0.815 -1.276 0.427 -0.518 RESID 102 (Q): 2.391 0.217 -1.062 -1.600 0.739 -0.006 RESID 103 (E): 1.164 0.162 -0.740 -1.729 0.471 0.481 RESID 104 (E): 2.027 ----- -0.833 ----- ----- 0.568 RESID 105 (E): 1.448 ----- -0.068 ----- ----- 0.545 RESID 106 (E): 0.659 ----- -0.200 ----- ----- 0.133 RESID 107 (E): 1.368 ----- -0.231 ----- ----- 0.647 RESID 108 (E): 0.716 ----- -0.596 ----- ----- 0.550 RESID 109 (L): 0.387 0.099 0.694 0.354 -0.100 -0.254 RESID 110 (L): 1.000 0.274 ----- -0.560 0.108 -0.279 RESID 112 (K): 1.106 ----- -0.547 ----- ----- 0.438 RESID 113 (A): 0.862 0.146 0.614 -0.401 -0.020 0.002 RESID 114 (I): 1.360 0.247 0.604 -1.506 0.493 0.425 RESID 115 (A): 2.305 0.261 0.158 -0.827 0.323 0.229 RESID 116 (E): -0.417 0.251 -1.302 -1.281 0.181 0.024 RESID 117 (S): -0.016 0.195 -0.643 -2.327 0.273 0.096 RESID 118 (L): 1.634 0.149 -1.261 -1.445 0.256 0.207 RESID 119 (N): 0.481 0.164 -0.955 -2.159 0.190 -0.110 RESID 120 (S): 2.442 0.035 ----- -0.200 -0.072 0.396 RESID 123 (P): ----- ----- 1.046 0.593 -0.165 ----- RESID 124 (S): -1.563 0.541 0.105 0.515 -0.053 0.250 RESID 125 (D): -1.510 -0.069 -0.430 -0.424 -0.533 -0.123 RESID 126 (A): -2.181 0.183 -0.067 -1.102 0.142 -0.072 RESID 127 (S): 1.931 0.055 -0.245 0.137 0.230 0.430 RESID 128 (A): 2.401 0.257 1.228 -0.292 1.806 0.916 RESID 129 (T): -2.266 0.062 -0.141 -1.226 0.381 0.548 RESID 130 (R): -2.363 0.067 0.486 -0.901 0.222 -0.176 DATA CS_STAT_INFO N RMS: 1.702 ppm Count: 53 Average Difference: -0.720 +/- 1.557 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 48 Average Difference: -0.131 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.708 ppm Count: 52 Average Difference: 0.145 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 49 Average Difference: 0.505 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.507 ppm Count: 48 Average Difference: -0.266 +/- 0.436 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 53 Average Difference: -0.260 +/- 0.339 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 122.221 0.575 RESID -2 (L): HA 4.345 4.345 4.400 -0.055 RESID -2 (L): C 178.154 178.154 177.161 0.993 RESID -2 (L): CA 55.592 55.592 55.374 0.218 RESID -2 (L): CB 42.228 42.228 42.484 -0.256 RESID -2 (L): H 8.704 8.704 8.392 0.312 RESID -1 (G): N 110.002 110.002 110.612 -0.610 RESID -1 (G): C 174.468 174.468 174.442 0.026 RESID -1 (G): CA 45.323 45.323 45.042 0.281 RESID -1 (G): H 8.548 8.548 8.365 0.183 RESID 75 (K): N 123.250 123.250 121.517 1.733 RESID 75 (K): HA 4.303 4.303 4.536 -0.233 RESID 75 (K): C 176.826 176.826 176.410 0.416 RESID 75 (K): CA 56.381 56.381 55.413 0.968 RESID 75 (K): CB 32.874 32.874 33.035 -0.161 RESID 75 (K): H 8.447 8.447 8.338 0.109 RESID 76 (I): N 123.138 123.138 121.493 1.645 RESID 76 (I): HA 4.092 4.092 4.063 0.029 RESID 76 (I): C 176.311 176.311 176.264 0.047 RESID 76 (I): CA 61.588 61.588 60.273 1.315 RESID 76 (I): CB 38.569 38.569 36.035 2.534 RESID 76 (I): H 8.315 8.315 8.321 -0.006 RESID 77 (A): N 127.035 127.035 130.866 -3.831 RESID 77 (A): HA 4.258 4.258 4.391 -0.133 RESID 77 (A): C 177.642 177.642 177.478 0.164 RESID 77 (A): CA 52.835 52.835 51.612 1.223 RESID 77 (A): CB 19.100 19.100 19.718 -0.618 RESID 77 (A): H 8.446 8.446 8.111 0.335 RESID 78 (Q): N 119.150 119.150 120.132 -0.982 RESID 78 (Q): HA 4.313 4.313 4.324 -0.011 RESID 78 (Q): C 176.025 176.025 175.239 0.786 RESID 78 (Q): CA 55.721 55.721 55.533 0.188 RESID 78 (Q): CB 29.531 29.531 29.369 0.162 RESID 78 (Q): H 8.323 8.323 8.298 0.025 RESID 79 (M): N 122.456 122.456 122.493 -0.037 RESID 79 (M): HA 4.619 4.619 4.772 -0.153 RESID 79 (M): C 177.080 177.080 177.259 -0.179 RESID 79 (M): CA 56.021 56.021 53.855 2.166 RESID 79 (M): CB 34.723 34.723 32.992 1.731 RESID 79 (M): H 8.410 8.410 8.395 0.015 RESID 80 (T): N 115.145 115.145 115.954 -0.809 RESID 80 (T): HA 4.390 4.390 4.512 -0.122 RESID 80 (T): C 175.463 175.463 175.387 0.076 RESID 80 (T): CA 61.546 61.546 61.136 0.409 RESID 80 (T): CB 70.845 70.845 70.335 0.510 RESID 80 (T): H 8.915 8.915 9.443 -0.528 RESID 81 (E): N 122.254 122.254 121.828 0.426 RESID 81 (E): HA 4.007 4.007 4.266 -0.259 RESID 81 (E): C 178.734 178.734 179.217 -0.483 RESID 81 (E): CA 59.798 59.798 59.893 -0.095 RESID 81 (E): CB 29.394 29.394 29.494 -0.100 RESID 81 (E): H 9.076 9.076 8.920 0.156 RESID 82 (E): N 119.436 119.436 118.973 0.463 RESID 82 (E): HA 4.123 4.123 4.137 -0.014 RESID 82 (E): C 179.545 179.545 179.028 0.517 RESID 82 (E): CA 59.825 59.825 59.589 0.236 RESID 82 (E): CB 29.268 29.268 28.919 0.349 RESID 82 (E): H 8.839 8.839 8.766 0.073 RESID 83 (E): N 121.597 121.597 119.770 1.827 RESID 83 (E): HA 4.102 4.102 4.020 0.082 RESID 83 (E): C 179.440 179.440 179.239 0.201 RESID 83 (E): CA 58.903 58.903 59.339 -0.436 RESID 83 (E): CB 30.027 30.027 29.462 0.565 RESID 83 (E): H 8.029 8.029 7.679 0.350 RESID 84 (Q): N 120.565 120.565 119.112 1.453 RESID 84 (Q): HA 4.029 4.029 4.055 -0.026 RESID 84 (Q): C 178.689 178.689 178.525 0.164 RESID 84 (Q): CA 59.019 59.019 58.721 0.298 RESID 84 (Q): CB 28.613 28.613 28.713 -0.100 RESID 84 (Q): H 8.575 8.575 7.830 0.745 RESID 85 (F): N 121.525 121.525 120.592 0.933 RESID 85 (F): HA 4.229 4.229 4.084 0.145 RESID 85 (F): C 177.713 177.713 176.654 1.059 RESID 85 (F): CA 60.323 60.323 61.069 -0.746 RESID 85 (F): CB 38.720 38.720 39.020 -0.300 RESID 85 (F): H 8.483 8.483 8.100 0.383 RESID 86 (A): N 121.849 121.849 122.345 -0.496 RESID 86 (A): HA 4.144 4.144 3.915 0.229 RESID 86 (A): C 180.283 180.283 179.546 0.737 RESID 86 (A): CA 54.695 54.695 55.081 -0.386 RESID 86 (A): CB 18.212 18.212 18.104 0.108 RESID 86 (A): H 8.072 8.072 8.066 0.006 RESID 87 (L): N 120.459 120.459 118.986 1.473 RESID 87 (L): HA 4.218 4.218 3.860 0.358 RESID 87 (L): C 178.387 178.387 178.919 -0.532 RESID 87 (L): CA 57.257 57.257 57.587 -0.331 RESID 87 (L): CB 41.875 41.875 41.510 0.365 RESID 87 (L): H 8.010 8.010 8.052 -0.042 RESID 88 (A): N 122.123 122.123 122.161 -0.038 RESID 88 (A): HA 4.134 4.134 3.958 0.176 RESID 88 (A): C 180.241 180.241 179.443 0.798 RESID 88 (A): CA 54.492 54.492 54.773 -0.281 RESID 88 (A): CB 17.859 17.859 18.220 -0.360 RESID 88 (A): H 7.981 7.981 7.627 0.354 RESID 89 (L): N 119.923 119.923 118.833 1.090 RESID 89 (L): HA 4.134 4.134 3.848 0.286 RESID 89 (L): C 178.981 178.981 178.713 0.268 RESID 89 (L): CA 57.004 57.004 57.779 -0.774 RESID 89 (L): CB 41.945 41.945 41.322 0.623 RESID 89 (L): H 7.897 7.897 7.420 0.477 RESID 90 (K): N 120.679 120.679 120.456 0.223 RESID 90 (K): HA 4.176 4.176 3.988 0.188 RESID 90 (K): C 178.799 178.799 178.944 -0.145 RESID 90 (K): CA 58.199 58.199 59.408 -1.209 RESID 90 (K): CB 32.443 32.443 32.371 0.072 RESID 90 (K): H 7.913 7.913 7.873 0.040 RESID 91 (M): N 118.958 118.958 118.714 0.244 RESID 91 (M): HA 4.366 4.366 4.408 -0.042 RESID 91 (M): C 177.925 177.925 178.513 -0.588 RESID 91 (M): CA 57.121 57.121 59.101 -1.980 RESID 91 (M): CB 32.242 32.242 32.741 -0.499 RESID 91 (M): H 8.392 8.392 8.264 0.128 RESID 92 (S): N 116.458 116.458 116.056 0.402 RESID 92 (S): HA 4.376 4.376 4.250 0.126 RESID 92 (S): C 175.910 175.910 176.721 -0.811 RESID 92 (S): CA 60.139 60.139 61.133 -0.994 RESID 92 (S): CB 63.292 63.292 62.876 0.416 RESID 92 (S): H 8.268 8.268 7.770 0.498 RESID 93 (E): N 122.379 122.379 121.551 0.828 RESID 93 (E): HA 4.208 4.208 3.969 0.239 RESID 93 (E): CA 57.993 57.993 59.407 -1.414 RESID 93 (E): CB 29.786 29.786 29.480 0.306 RESID 93 (E): H 8.255 8.255 7.815 0.440 RESID 94 (Q): C 177.043 177.043 178.724 -1.681 RESID 94 (Q): CA 57.109 57.109 58.877 -1.768 RESID 94 (Q): CB 28.971 28.971 28.693 0.278 RESID 95 (E): N 121.162 121.162 119.643 1.519 RESID 95 (E): HA 4.166 4.166 4.040 0.126 RESID 95 (E): C 177.150 177.150 178.731 -1.581 RESID 95 (E): CA 57.579 57.579 58.907 -1.328 RESID 95 (E): CB 29.982 29.982 29.403 0.579 RESID 95 (E): H 8.294 8.294 7.850 0.444 RESID 96 (A): N 123.599 123.599 121.584 2.015 RESID 96 (A): HA 4.313 4.313 4.145 0.168 RESID 96 (A): C 178.276 178.276 179.861 -1.585 RESID 96 (A): CA 53.182 53.182 54.624 -1.442 RESID 96 (A): CB 18.685 18.685 18.675 0.010 RESID 96 (A): H 8.209 8.209 7.694 0.515 RESID 97 (R): N 119.759 119.759 116.339 3.420 RESID 97 (R): HA 4.292 4.292 4.112 0.180 RESID 97 (R): C 176.904 176.904 177.651 -0.747 RESID 97 (R): CA 56.702 56.702 57.764 -1.062 RESID 97 (R): CB 30.870 30.870 29.690 1.180 RESID 97 (R): H 8.123 8.123 7.831 0.292 RESID 98 (E): N 121.995 121.995 116.779 5.216 RESID 98 (E): HA 4.260 4.260 4.262 -0.002 RESID 98 (E): C 176.939 176.939 176.897 0.042 RESID 98 (E): CA 56.950 56.950 56.368 0.582 RESID 98 (E): CB 30.051 30.051 29.663 0.388 RESID 98 (E): H 8.382 8.382 7.614 0.768 RESID 99 (V): N 121.412 121.412 120.755 0.657 RESID 99 (V): HA 4.071 4.071 3.951 0.120 RESID 99 (V): C 176.276 176.276 175.466 0.810 RESID 99 (V): CA 62.936 62.936 62.725 0.211 RESID 99 (V): CB 32.750 32.750 32.336 0.414 RESID 99 (V): H 8.269 8.269 7.315 0.954 RESID 100 (N): N 122.455 122.455 125.354 -2.899 RESID 100 (N): HA 4.819 4.819 4.717 0.102 RESID 100 (N): C 175.671 175.671 176.075 -0.404 RESID 100 (N): CA 53.425 53.425 53.171 0.254 RESID 100 (N): CB 39.040 39.040 39.078 -0.038 RESID 100 (N): H 8.642 8.642 8.637 0.005 RESID 101 (S): N 117.265 117.265 123.162 -5.897 RESID 101 (S): HA 4.408 4.408 4.320 0.088 RESID 101 (S): C 175.147 175.147 176.232 -1.085 RESID 101 (S): CA 59.187 59.187 60.770 -1.583 RESID 101 (S): CB 63.672 63.672 62.996 0.676 RESID 101 (S): H 8.548 8.548 8.915 -0.367 RESID 102 (Q): N 122.686 122.686 121.307 1.379 RESID 102 (Q): HA 4.292 4.292 4.064 0.228 RESID 102 (Q): C 177.127 177.127 178.225 -1.098 RESID 102 (Q): CA 57.385 57.385 59.316 -1.931 RESID 102 (Q): CB 28.800 28.800 28.361 0.439 RESID 102 (Q): H 8.596 8.596 8.467 0.129 RESID 103 (E): N 121.071 121.071 120.529 0.542 RESID 103 (E): HA 4.176 4.176 4.204 -0.028 RESID 103 (E): C 178.080 178.080 178.501 -0.421 RESID 103 (E): CA 58.301 58.301 59.186 -0.885 RESID 103 (E): CB 29.701 29.701 29.272 0.429 RESID 103 (E): H 8.502 8.502 9.210 -0.708 RESID 104 (E): N 121.073 121.073 119.379 1.694 RESID 104 (E): C 178.186 178.186 178.816 -0.630 RESID 104 (E): H 8.389 8.389 7.827 0.562 RESID 105 (E): N 121.561 121.561 118.798 2.763 RESID 105 (E): C 178.380 178.380 179.230 -0.850 RESID 105 (E): H 8.454 8.454 7.906 0.548 RESID 106 (E): N 120.852 120.852 119.809 1.043 RESID 106 (E): C 178.758 178.758 179.265 -0.507 RESID 106 (E): H 8.473 8.473 8.533 -0.060 RESID 107 (E): N 120.445 120.445 118.626 1.819 RESID 107 (E): C 178.661 178.661 179.148 -0.487 RESID 107 (E): H 8.396 8.396 7.888 0.508 RESID 108 (E): N 121.089 121.089 119.559 1.530 RESID 108 (E): C 178.454 178.454 179.312 -0.858 RESID 108 (E): H 8.139 8.139 7.744 0.395 RESID 109 (L): N 120.552 120.552 120.848 -0.296 RESID 109 (L): HA 4.113 4.113 4.077 0.036 RESID 109 (L): C 180.104 180.104 179.132 0.972 RESID 109 (L): CA 57.910 57.910 57.945 -0.035 RESID 109 (L): CB 41.691 41.691 41.813 -0.122 RESID 109 (L): H 8.097 8.097 8.192 -0.095 RESID 110 (L): N 121.275 121.275 120.165 1.110 RESID 110 (L): HA 4.239 4.239 3.880 0.359 RESID 110 (L): CA 57.495 57.495 58.458 -0.963 RESID 110 (L): CB 41.656 41.656 41.737 -0.082 RESID 110 (L): H 7.964 7.964 8.382 -0.418 RESID 112 (K): N 120.602 120.602 119.262 1.340 RESID 112 (K): C 177.904 177.904 178.771 -0.867 RESID 112 (K): H 8.279 8.279 7.804 0.475 RESID 113 (A): N 122.972 122.972 123.414 -0.442 RESID 113 (A): HA 4.282 4.282 4.278 0.004 RESID 113 (A): C 180.557 180.557 179.868 0.689 RESID 113 (A): CA 54.476 54.476 54.988 -0.512 RESID 113 (A): CB 18.266 18.266 18.455 -0.189 RESID 113 (A): H 7.992 7.992 8.017 -0.025 RESID 114 (I): N 120.299 120.299 118.323 1.976 RESID 114 (I): HA 3.849 3.849 3.772 0.077 RESID 114 (I): C 178.314 178.314 178.120 0.194 RESID 114 (I): CA 63.783 63.783 62.609 1.174 RESID 114 (I): CB 38.331 38.331 36.502 1.829 RESID 114 (I): H 8.231 8.231 7.687 0.544 RESID 115 (A): N 124.227 124.227 122.602 1.625 RESID 115 (A): HA 4.208 4.208 3.958 0.250 RESID 115 (A): C 179.824 179.824 179.803 0.021 RESID 115 (A): CA 54.557 54.557 55.515 -0.958 RESID 115 (A): CB 18.281 18.281 18.075 0.206 RESID 115 (A): H 8.087 8.087 8.147 -0.060 RESID 116 (E): N 118.344 118.344 118.599 -0.255 RESID 116 (E): HA 4.208 4.208 3.932 0.276 RESID 116 (E): C 178.142 178.142 179.311 -1.169 RESID 116 (E): CA 57.988 57.988 59.395 -1.407 RESID 116 (E): CB 29.653 29.653 29.558 0.095 RESID 116 (E): H 8.322 8.322 8.639 -0.317 RESID 117 (S): N 115.778 115.778 116.699 -0.921 RESID 117 (S): HA 4.380 4.380 4.182 0.198 RESID 117 (S): C 175.595 175.595 176.465 -0.870 RESID 117 (S): CA 59.926 59.926 62.386 -2.460 RESID 117 (S): CB 63.351 63.351 63.067 0.284 RESID 117 (S): H 8.050 8.050 7.783 0.267 RESID 118 (L): N 122.792 122.792 121.174 1.618 RESID 118 (L): HA 4.282 4.282 4.031 0.251 RESID 118 (L): C 177.998 177.998 179.444 -1.446 RESID 118 (L): CA 56.141 56.141 57.443 -1.302 RESID 118 (L): CB 42.074 42.074 41.638 0.436 RESID 118 (L): H 7.984 7.984 7.968 0.016 RESID 119 (N): N 118.030 118.030 117.228 0.802 RESID 119 (N): HA 4.703 4.703 4.531 0.172 RESID 119 (N): C 175.640 175.640 176.373 -0.733 RESID 119 (N): CA 53.761 53.761 55.081 -1.320 RESID 119 (N): CB 38.823 38.823 38.481 0.342 RESID 119 (N): H 8.199 8.199 8.398 -0.199 RESID 120 (S): N 115.677 115.677 113.160 2.517 RESID 120 (S): HA 4.473 4.473 4.500 -0.027 RESID 120 (S): CA 58.803 58.803 58.789 0.014 RESID 120 (S): CB 63.708 63.708 63.853 -0.145 RESID 120 (S): H 8.200 8.200 7.785 0.415 RESID 123 (P): C 177.186 177.186 177.237 -0.051 RESID 123 (P): CA 63.358 63.358 62.692 0.666 RESID 123 (P): CB 32.163 32.163 32.109 0.054 RESID 124 (S): N 116.200 116.200 118.274 -2.074 RESID 124 (S): HA 4.990 4.990 4.389 0.601 RESID 124 (S): C 174.548 174.548 174.600 -0.052 RESID 124 (S): CA 58.600 58.600 58.118 0.482 RESID 124 (S): CB 63.727 63.727 63.841 -0.114 RESID 124 (S): H 8.596 8.596 8.330 0.266 RESID 125 (D): N 122.649 122.649 120.998 1.651 RESID 125 (D): HA 4.608 4.608 4.597 0.011 RESID 125 (D): C 176.378 176.378 177.758 -1.380 RESID 125 (D): CA 54.247 54.247 54.500 -0.253 RESID 125 (D): CB 41.080 41.080 41.472 -0.392 RESID 125 (D): H 8.427 8.427 8.645 -0.218 RESID 126 (A): N 124.975 124.975 124.413 0.562 RESID 126 (A): HA 4.303 4.303 4.112 0.191 RESID 126 (A): C 178.138 178.138 178.236 -0.098 RESID 126 (A): CA 53.067 53.067 54.316 -1.249 RESID 126 (A): CB 18.919 18.919 18.843 0.076 RESID 126 (A): H 8.401 8.401 8.598 -0.197 RESID 127 (S): N 114.892 114.892 114.203 0.689 RESID 127 (S): HA 4.380 4.380 4.338 0.042 RESID 127 (S): C 174.582 174.582 174.815 -0.233 RESID 127 (S): CA 58.826 58.826 58.639 0.187 RESID 127 (S): CB 63.662 63.662 63.484 0.177 RESID 127 (S): H 8.403 8.403 8.012 0.391 RESID 128 (A): N 125.815 125.815 121.302 4.513 RESID 128 (A): HA 4.389 4.389 4.019 0.370 RESID 128 (A): C 177.957 177.957 176.704 1.253 RESID 128 (A): CA 52.712 52.712 52.851 -0.139 RESID 128 (A): CB 19.244 19.244 17.375 1.869 RESID 128 (A): H 8.266 8.266 7.921 0.345 RESID 129 (T): N 113.766 113.766 110.191 3.575 RESID 129 (T): HA 4.310 4.310 4.380 -0.070 RESID 129 (T): C 174.414 174.414 174.186 0.228 RESID 129 (T): CA 62.010 62.010 60.882 1.128 RESID 129 (T): CB 69.748 69.748 69.970 -0.222 RESID 129 (T): H 8.200 8.200 7.714 0.486 RESID 130 (R): N 124.611 124.611 124.146 0.465 RESID 130 (R): HA 4.450 4.450 4.431 0.019 RESID 130 (R): C 175.443 175.443 176.084 -0.641 RESID 130 (R): CA 55.979 55.979 56.090 -0.111 RESID 130 (R): CB 30.903 30.903 31.062 -0.159 RESID 130 (R): H 8.457 8.457 8.522 -0.065 N HA C CA CB H RESID -1 (G): -0.610 ----- 0.026 0.281 ----- 0.183 RESID 75 (K): 1.733 -0.233 0.416 0.968 -0.161 0.109 RESID 76 (I): 1.645 0.029 0.047 1.315 2.534 -0.006 RESID 77 (A): -3.831 -0.133 0.164 1.223 -0.618 0.335 RESID 78 (Q): -0.982 -0.011 0.786 0.188 0.162 0.025 RESID 79 (M): -0.037 -0.153 -0.179 2.166 1.731 0.015 RESID 80 (T): -0.809 -0.122 0.076 0.409 0.510 -0.528 RESID 81 (E): 0.426 -0.259 -0.483 -0.095 -0.100 0.156 RESID 82 (E): 0.463 -0.014 0.517 0.236 0.349 0.073 RESID 83 (E): 1.827 0.082 0.201 -0.436 0.565 0.350 RESID 84 (Q): 1.453 -0.026 0.164 0.298 -0.100 0.745 RESID 85 (F): 0.933 0.145 1.059 -0.746 -0.300 0.383 RESID 86 (A): -0.496 0.229 0.737 -0.386 0.108 0.006 RESID 87 (L): 1.473 0.358 -0.532 -0.331 0.365 -0.042 RESID 88 (A): -0.038 0.176 0.798 -0.281 -0.360 0.354 RESID 89 (L): 1.090 0.286 0.268 -0.774 0.623 0.477 RESID 90 (K): 0.223 0.188 -0.145 -1.209 0.072 0.040 RESID 91 (M): 0.244 -0.042 -0.588 -1.980 -0.499 0.128 RESID 92 (S): 0.402 0.126 -0.811 -0.994 0.416 0.498 RESID 93 (E): 0.828 0.239 ----- -1.414 0.306 0.440 RESID 94 (Q): ----- ----- -1.681 -1.768 0.278 ----- RESID 95 (E): 1.519 0.126 -1.581 -1.328 0.579 0.444 RESID 96 (A): 2.015 0.168 -1.585 -1.442 0.010 0.515 RESID 97 (R): 3.420 0.180 -0.747 -1.062 1.180 0.292 RESID 98 (E): 5.216 -0.002 0.042 0.582 0.388 0.768 RESID 99 (V): 0.657 0.120 0.810 0.211 0.414 0.954 RESID 100 (N): -2.899 0.102 -0.404 0.254 -0.038 0.005 RESID 101 (S): -5.897 0.088 -1.085 -1.583 0.676 -0.367 RESID 102 (Q): 1.379 0.228 -1.098 -1.931 0.439 0.129 RESID 103 (E): 0.542 -0.028 -0.421 -0.885 0.429 -0.708 RESID 104 (E): 1.694 ----- -0.630 ----- ----- 0.562 RESID 105 (E): 2.763 ----- -0.850 ----- ----- 0.548 RESID 106 (E): 1.043 ----- -0.507 ----- ----- -0.060 RESID 107 (E): 1.819 ----- -0.487 ----- ----- 0.508 RESID 108 (E): 1.530 ----- -0.858 ----- ----- 0.395 RESID 109 (L): -0.296 0.036 0.972 -0.035 -0.122 -0.095 RESID 110 (L): 1.110 0.359 ----- -0.963 -0.082 -0.418 RESID 112 (K): 1.340 ----- -0.867 ----- ----- 0.475 RESID 113 (A): -0.442 0.004 0.689 -0.512 -0.189 -0.025 RESID 114 (I): 1.976 0.077 0.194 1.174 1.829 0.544 RESID 115 (A): 1.625 0.250 0.021 -0.958 0.206 -0.060 RESID 116 (E): -0.255 0.276 -1.169 -1.407 0.095 -0.317 RESID 117 (S): -0.921 0.198 -0.870 -2.460 0.284 0.267 RESID 118 (L): 1.618 0.251 -1.446 -1.302 0.436 0.016 RESID 119 (N): 0.802 0.172 -0.733 -1.320 0.342 -0.199 RESID 120 (S): 2.517 -0.027 ----- 0.014 -0.145 0.415 RESID 123 (P): ----- ----- -0.051 0.666 0.054 ----- RESID 124 (S): -2.074 0.601 -0.052 0.482 -0.114 0.266 RESID 125 (D): 1.651 0.011 -1.380 -0.253 -0.392 -0.218 RESID 126 (A): 0.562 0.191 -0.098 -1.249 0.076 -0.197 RESID 127 (S): 0.689 0.042 -0.233 0.187 0.177 0.391 RESID 128 (A): 4.513 0.370 1.253 -0.139 1.869 0.345 RESID 129 (T): 3.575 -0.070 0.228 1.128 -0.222 0.486 RESID 130 (R): 0.465 0.019 -0.641 -0.111 -0.159 -0.065 DATA CS_STAT_INFO N RMS: 1.961 ppm Count: 53 Average Difference: -0.750 +/- 1.829 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 48 Average Difference: -0.107 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 52 Average Difference: 0.226 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 49 Average Difference: 0.354 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.685 ppm Count: 48 Average Difference: -0.284 +/- 0.630 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 53 Average Difference: -0.182 +/- 0.338 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 119.482 3.314 RESID -2 (L): HA 4.345 4.345 4.459 -0.114 RESID -2 (L): C 178.154 178.154 177.585 0.569 RESID -2 (L): CA 55.592 55.592 54.527 1.065 RESID -2 (L): CB 42.228 42.228 42.630 -0.402 RESID -2 (L): H 8.704 8.704 7.564 1.140 RESID -1 (G): N 110.002 110.002 109.856 0.146 RESID -1 (G): C 174.468 174.468 174.932 -0.464 RESID -1 (G): CA 45.323 45.323 45.137 0.186 RESID -1 (G): H 8.548 8.548 8.728 -0.180 RESID 75 (K): N 123.250 123.250 120.401 2.849 RESID 75 (K): HA 4.303 4.303 4.310 -0.007 RESID 75 (K): C 176.826 176.826 176.290 0.536 RESID 75 (K): CA 56.381 56.381 55.807 0.574 RESID 75 (K): CB 32.874 32.874 32.794 0.080 RESID 75 (K): H 8.447 8.447 8.255 0.192 RESID 76 (I): N 123.138 123.138 122.269 0.869 RESID 76 (I): HA 4.092 4.092 4.033 0.059 RESID 76 (I): C 176.311 176.311 176.526 -0.215 RESID 76 (I): CA 61.588 61.588 60.591 0.997 RESID 76 (I): CB 38.569 38.569 36.317 2.252 RESID 76 (I): H 8.315 8.315 8.183 0.132 RESID 77 (A): N 127.035 127.035 131.020 -3.985 RESID 77 (A): HA 4.258 4.258 4.420 -0.162 RESID 77 (A): C 177.642 177.642 177.368 0.274 RESID 77 (A): CA 52.835 52.835 51.563 1.272 RESID 77 (A): CB 19.100 19.100 19.784 -0.684 RESID 77 (A): H 8.446 8.446 8.083 0.363 RESID 78 (Q): N 119.150 119.150 119.894 -0.744 RESID 78 (Q): HA 4.313 4.313 4.311 0.002 RESID 78 (Q): C 176.025 176.025 175.328 0.697 RESID 78 (Q): CA 55.721 55.721 55.665 0.056 RESID 78 (Q): CB 29.531 29.531 29.242 0.289 RESID 78 (Q): H 8.323 8.323 8.276 0.047 RESID 79 (M): N 122.456 122.456 122.283 0.173 RESID 79 (M): HA 4.619 4.619 4.850 -0.231 RESID 79 (M): C 177.080 177.080 176.772 0.308 RESID 79 (M): CA 56.021 56.021 54.326 1.695 RESID 79 (M): CB 34.723 34.723 32.771 1.952 RESID 79 (M): H 8.410 8.410 8.349 0.061 RESID 80 (T): N 115.145 115.145 115.547 -0.402 RESID 80 (T): HA 4.390 4.390 4.459 -0.069 RESID 80 (T): C 175.463 175.463 175.603 -0.140 RESID 80 (T): CA 61.546 61.546 60.991 0.555 RESID 80 (T): CB 70.845 70.845 70.790 0.055 RESID 80 (T): H 8.915 8.915 8.527 0.388 RESID 81 (E): N 122.254 122.254 122.093 0.161 RESID 81 (E): HA 4.007 4.007 4.247 -0.240 RESID 81 (E): C 178.734 178.734 179.297 -0.563 RESID 81 (E): CA 59.798 59.798 60.063 -0.265 RESID 81 (E): CB 29.394 29.394 29.268 0.126 RESID 81 (E): H 9.076 9.076 8.905 0.171 RESID 82 (E): N 119.436 119.436 119.557 -0.121 RESID 82 (E): HA 4.123 4.123 4.179 -0.056 RESID 82 (E): C 179.545 179.545 178.739 0.806 RESID 82 (E): CA 59.825 59.825 59.075 0.750 RESID 82 (E): CB 29.268 29.268 29.212 0.056 RESID 82 (E): H 8.839 8.839 8.593 0.246 RESID 83 (E): N 121.597 121.597 119.699 1.898 RESID 83 (E): HA 4.102 4.102 3.992 0.110 RESID 83 (E): C 179.440 179.440 179.031 0.409 RESID 83 (E): CA 58.903 58.903 59.418 -0.515 RESID 83 (E): CB 30.027 30.027 29.535 0.492 RESID 83 (E): H 8.029 8.029 7.762 0.267 RESID 84 (Q): N 120.565 120.565 118.434 2.131 RESID 84 (Q): HA 4.029 4.029 4.044 -0.015 RESID 84 (Q): C 178.689 178.689 178.625 0.064 RESID 84 (Q): CA 59.019 59.019 58.632 0.387 RESID 84 (Q): CB 28.613 28.613 28.748 -0.135 RESID 84 (Q): H 8.575 8.575 7.908 0.667 RESID 85 (F): N 121.525 121.525 120.557 0.968 RESID 85 (F): HA 4.229 4.229 4.106 0.123 RESID 85 (F): C 177.713 177.713 176.658 1.055 RESID 85 (F): CA 60.323 60.323 61.024 -0.701 RESID 85 (F): CB 38.720 38.720 39.087 -0.367 RESID 85 (F): H 8.483 8.483 7.973 0.510 RESID 86 (A): N 121.849 121.849 122.897 -1.048 RESID 86 (A): HA 4.144 4.144 3.962 0.182 RESID 86 (A): C 180.283 180.283 179.435 0.848 RESID 86 (A): CA 54.695 54.695 55.204 -0.509 RESID 86 (A): CB 18.212 18.212 18.297 -0.085 RESID 86 (A): H 8.072 8.072 8.451 -0.379 RESID 87 (L): N 120.459 120.459 118.968 1.491 RESID 87 (L): HA 4.218 4.218 3.870 0.348 RESID 87 (L): C 178.387 178.387 178.924 -0.537 RESID 87 (L): CA 57.257 57.257 57.620 -0.363 RESID 87 (L): CB 41.875 41.875 41.543 0.332 RESID 87 (L): H 8.010 8.010 7.846 0.164 RESID 88 (A): N 122.123 122.123 122.222 -0.099 RESID 88 (A): HA 4.134 4.134 3.926 0.208 RESID 88 (A): C 180.241 180.241 179.617 0.624 RESID 88 (A): CA 54.492 54.492 55.008 -0.516 RESID 88 (A): CB 17.859 17.859 18.018 -0.160 RESID 88 (A): H 7.981 7.981 7.459 0.522 RESID 89 (L): N 119.923 119.923 118.813 1.110 RESID 89 (L): HA 4.134 4.134 3.889 0.245 RESID 89 (L): C 178.981 178.981 178.858 0.123 RESID 89 (L): CA 57.004 57.004 57.633 -0.629 RESID 89 (L): CB 41.945 41.945 41.444 0.501 RESID 89 (L): H 7.897 7.897 7.643 0.254 RESID 90 (K): N 120.679 120.679 120.568 0.111 RESID 90 (K): HA 4.176 4.176 3.993 0.183 RESID 90 (K): C 178.799 178.799 179.070 -0.271 RESID 90 (K): CA 58.199 58.199 59.175 -0.976 RESID 90 (K): CB 32.443 32.443 32.121 0.322 RESID 90 (K): H 7.913 7.913 8.021 -0.108 RESID 91 (M): N 118.958 118.958 118.374 0.584 RESID 91 (M): HA 4.366 4.366 4.488 -0.122 RESID 91 (M): C 177.925 177.925 178.823 -0.898 RESID 91 (M): CA 57.121 57.121 57.358 -0.238 RESID 91 (M): CB 32.242 32.242 31.909 0.333 RESID 91 (M): H 8.392 8.392 7.969 0.423 RESID 92 (S): N 116.458 116.458 115.598 0.860 RESID 92 (S): HA 4.376 4.376 4.129 0.247 RESID 92 (S): C 175.910 175.910 176.793 -0.883 RESID 92 (S): CA 60.139 60.139 61.840 -1.701 RESID 92 (S): CB 63.292 63.292 62.896 0.396 RESID 92 (S): H 8.268 8.268 7.867 0.401 RESID 93 (E): N 122.379 122.379 122.101 0.278 RESID 93 (E): HA 4.208 4.208 3.978 0.230 RESID 93 (E): CA 57.993 57.993 59.280 -1.287 RESID 93 (E): CB 29.786 29.786 29.356 0.430 RESID 93 (E): H 8.255 8.255 8.215 0.040 RESID 94 (Q): C 177.043 177.043 179.135 -2.092 RESID 94 (Q): CA 57.109 57.109 58.668 -1.559 RESID 94 (Q): CB 28.971 28.971 28.757 0.214 RESID 95 (E): N 121.162 121.162 119.239 1.923 RESID 95 (E): HA 4.166 4.166 4.087 0.079 RESID 95 (E): C 177.150 177.150 178.396 -1.246 RESID 95 (E): CA 57.579 57.579 58.525 -0.946 RESID 95 (E): CB 29.982 29.982 29.052 0.930 RESID 95 (E): H 8.294 8.294 7.849 0.445 RESID 96 (A): N 123.599 123.599 121.296 2.303 RESID 96 (A): HA 4.313 4.313 4.087 0.226 RESID 96 (A): C 178.276 178.276 178.292 -0.016 RESID 96 (A): CA 53.182 53.182 54.300 -1.118 RESID 96 (A): CB 18.685 18.685 18.590 0.095 RESID 96 (A): H 8.209 8.209 7.582 0.627 RESID 97 (R): N 119.759 119.759 115.761 3.998 RESID 97 (R): HA 4.292 4.292 4.152 0.140 RESID 97 (R): C 176.904 176.904 177.685 -0.781 RESID 97 (R): CA 56.702 56.702 57.679 -0.977 RESID 97 (R): CB 30.870 30.870 30.049 0.821 RESID 97 (R): H 8.123 8.123 7.471 0.652 RESID 98 (E): N 121.995 121.995 117.219 4.776 RESID 98 (E): HA 4.260 4.260 4.260 -0.000 RESID 98 (E): C 176.939 176.939 176.106 0.833 RESID 98 (E): CA 56.950 56.950 56.606 0.344 RESID 98 (E): CB 30.051 30.051 30.238 -0.187 RESID 98 (E): H 8.382 8.382 7.667 0.715 RESID 99 (V): N 121.412 121.412 119.273 2.139 RESID 99 (V): HA 4.071 4.071 3.967 0.104 RESID 99 (V): C 176.276 176.276 176.024 0.252 RESID 99 (V): CA 62.936 62.936 62.220 0.716 RESID 99 (V): CB 32.750 32.750 32.540 0.210 RESID 99 (V): H 8.269 8.269 7.003 1.266 RESID 100 (N): N 122.455 122.455 125.245 -2.790 RESID 100 (N): HA 4.819 4.819 4.534 0.285 RESID 100 (N): C 175.671 175.671 176.677 -1.006 RESID 100 (N): CA 53.425 53.425 54.526 -1.101 RESID 100 (N): CB 39.040 39.040 39.032 0.008 RESID 100 (N): H 8.642 8.642 8.314 0.328 RESID 101 (S): N 117.265 117.265 117.510 -0.245 RESID 101 (S): HA 4.408 4.408 4.029 0.379 RESID 101 (S): C 175.147 175.147 176.524 -1.377 RESID 101 (S): CA 59.187 59.187 61.884 -2.697 RESID 101 (S): CB 63.672 63.672 63.301 0.371 RESID 101 (S): H 8.548 8.548 8.743 -0.195 RESID 102 (Q): N 122.686 122.686 120.599 2.087 RESID 102 (Q): HA 4.292 4.292 4.134 0.158 RESID 102 (Q): C 177.127 177.127 177.937 -0.810 RESID 102 (Q): CA 57.385 57.385 59.007 -1.622 RESID 102 (Q): CB 28.800 28.800 28.495 0.305 RESID 102 (Q): H 8.596 8.596 8.662 -0.066 RESID 103 (E): N 121.071 121.071 119.473 1.598 RESID 103 (E): HA 4.176 4.176 4.048 0.128 RESID 103 (E): C 178.080 178.080 178.920 -0.840 RESID 103 (E): CA 58.301 58.301 59.466 -1.165 RESID 103 (E): CB 29.701 29.701 29.316 0.385 RESID 103 (E): H 8.502 8.502 8.591 -0.089 RESID 104 (E): N 121.073 121.073 120.964 0.109 RESID 104 (E): C 178.186 178.186 178.745 -0.559 RESID 104 (E): H 8.389 8.389 8.706 -0.317 RESID 105 (E): N 121.561 121.561 119.639 1.922 RESID 105 (E): C 178.380 178.380 178.616 -0.236 RESID 105 (E): H 8.454 8.454 8.035 0.419 RESID 106 (E): N 120.852 120.852 119.490 1.362 RESID 106 (E): C 178.758 178.758 179.015 -0.257 RESID 106 (E): H 8.473 8.473 7.757 0.716 RESID 107 (E): N 120.445 120.445 119.029 1.416 RESID 107 (E): C 178.661 178.661 178.941 -0.280 RESID 107 (E): H 8.396 8.396 8.201 0.195 RESID 108 (E): N 121.089 121.089 120.791 0.298 RESID 108 (E): C 178.454 178.454 178.903 -0.449 RESID 108 (E): H 8.139 8.139 8.130 0.009 RESID 109 (L): N 120.552 120.552 119.589 0.963 RESID 109 (L): HA 4.113 4.113 3.969 0.144 RESID 109 (L): C 180.104 180.104 179.153 0.951 RESID 109 (L): CA 57.910 57.910 57.994 -0.084 RESID 109 (L): CB 41.691 41.691 41.811 -0.120 RESID 109 (L): H 8.097 8.097 7.917 0.180 RESID 110 (L): N 121.275 121.275 119.327 1.948 RESID 110 (L): HA 4.239 4.239 3.995 0.244 RESID 110 (L): CA 57.495 57.495 58.175 -0.680 RESID 110 (L): CB 41.656 41.656 41.417 0.239 RESID 110 (L): H 7.964 7.964 7.633 0.331 RESID 112 (K): N 120.602 120.602 119.544 1.058 RESID 112 (K): C 177.904 177.904 178.551 -0.647 RESID 112 (K): H 8.279 8.279 8.032 0.247 RESID 113 (A): N 122.972 122.972 122.480 0.492 RESID 113 (A): HA 4.282 4.282 4.081 0.201 RESID 113 (A): C 180.557 180.557 180.012 0.545 RESID 113 (A): CA 54.476 54.476 55.181 -0.705 RESID 113 (A): CB 18.266 18.266 18.111 0.155 RESID 113 (A): H 7.992 7.992 7.667 0.325 RESID 114 (I): N 120.299 120.299 119.255 1.044 RESID 114 (I): HA 3.849 3.849 3.879 -0.030 RESID 114 (I): C 178.314 178.314 178.379 -0.065 RESID 114 (I): CA 63.783 63.783 62.627 1.155 RESID 114 (I): CB 38.331 38.331 36.390 1.941 RESID 114 (I): H 8.231 8.231 7.725 0.506 RESID 115 (A): N 124.227 124.227 122.496 1.731 RESID 115 (A): HA 4.208 4.208 4.000 0.208 RESID 115 (A): C 179.824 179.824 179.927 -0.103 RESID 115 (A): CA 54.557 54.557 55.588 -1.031 RESID 115 (A): CB 18.281 18.281 18.198 0.083 RESID 115 (A): H 8.087 8.087 7.960 0.127 RESID 116 (E): N 118.344 118.344 118.376 -0.032 RESID 116 (E): HA 4.208 4.208 4.027 0.181 RESID 116 (E): C 178.142 178.142 179.275 -1.133 RESID 116 (E): CA 57.988 57.988 58.978 -0.990 RESID 116 (E): CB 29.653 29.653 29.315 0.338 RESID 116 (E): H 8.322 8.322 8.586 -0.264 RESID 117 (S): N 115.778 115.778 115.793 -0.015 RESID 117 (S): HA 4.380 4.380 4.178 0.202 RESID 117 (S): C 175.595 175.595 176.333 -0.738 RESID 117 (S): CA 59.926 59.926 61.767 -1.841 RESID 117 (S): CB 63.351 63.351 62.977 0.374 RESID 117 (S): H 8.050 8.050 8.144 -0.094 RESID 118 (L): N 122.792 122.792 120.366 2.426 RESID 118 (L): HA 4.282 4.282 4.011 0.271 RESID 118 (L): C 177.998 177.998 178.215 -0.217 RESID 118 (L): CA 56.141 56.141 57.239 -1.098 RESID 118 (L): CB 42.074 42.074 41.820 0.254 RESID 118 (L): H 7.984 7.984 7.791 0.193 RESID 119 (N): N 118.030 118.030 115.199 2.831 RESID 119 (N): HA 4.703 4.703 4.524 0.179 RESID 119 (N): C 175.640 175.640 176.616 -0.976 RESID 119 (N): CA 53.761 53.761 54.837 -1.076 RESID 119 (N): CB 38.823 38.823 39.341 -0.518 RESID 119 (N): H 8.199 8.199 7.881 0.318 RESID 120 (S): N 115.677 115.677 115.266 0.411 RESID 120 (S): HA 4.473 4.473 4.569 -0.096 RESID 120 (S): CA 58.803 58.803 58.110 0.693 RESID 120 (S): CB 63.708 63.708 63.733 -0.025 RESID 120 (S): H 8.200 8.200 8.295 -0.095 RESID 123 (P): C 177.186 177.186 176.323 0.863 RESID 123 (P): CA 63.358 63.358 62.615 0.743 RESID 123 (P): CB 32.163 32.163 32.314 -0.151 RESID 124 (S): N 116.200 116.200 117.923 -1.723 RESID 124 (S): HA 4.990 4.990 4.331 0.659 RESID 124 (S): C 174.548 174.548 174.741 -0.193 RESID 124 (S): CA 58.600 58.600 58.666 -0.067 RESID 124 (S): CB 63.727 63.727 63.959 -0.232 RESID 124 (S): H 8.596 8.596 8.300 0.296 RESID 125 (D): N 122.649 122.649 125.807 -3.158 RESID 125 (D): HA 4.608 4.608 4.710 -0.102 RESID 125 (D): C 176.378 176.378 177.020 -0.642 RESID 125 (D): CA 54.247 54.247 54.382 -0.135 RESID 125 (D): CB 41.080 41.080 41.906 -0.826 RESID 125 (D): H 8.427 8.427 8.571 -0.144 RESID 126 (A): N 124.975 124.975 126.261 -1.286 RESID 126 (A): HA 4.303 4.303 4.088 0.215 RESID 126 (A): C 178.138 178.138 178.258 -0.120 RESID 126 (A): CA 53.067 53.067 54.361 -1.294 RESID 126 (A): CB 18.919 18.919 18.776 0.143 RESID 126 (A): H 8.401 8.401 8.570 -0.169 RESID 127 (S): N 114.892 114.892 113.390 1.502 RESID 127 (S): HA 4.380 4.380 4.399 -0.019 RESID 127 (S): C 174.582 174.582 174.289 0.293 RESID 127 (S): CA 58.826 58.826 58.857 -0.031 RESID 127 (S): CB 63.662 63.662 63.466 0.196 RESID 127 (S): H 8.403 8.403 8.020 0.383 RESID 128 (A): N 125.815 125.815 120.014 5.801 RESID 128 (A): HA 4.389 4.389 4.127 0.262 RESID 128 (A): C 177.957 177.957 176.114 1.843 RESID 128 (A): CA 52.712 52.712 52.487 0.225 RESID 128 (A): CB 19.244 19.244 17.023 2.221 RESID 128 (A): H 8.266 8.266 7.297 0.969 RESID 129 (T): N 113.766 113.766 115.035 -1.269 RESID 129 (T): HA 4.310 4.310 4.281 0.029 RESID 129 (T): C 174.414 174.414 174.311 0.103 RESID 129 (T): CA 62.010 62.010 62.247 -0.237 RESID 129 (T): CB 69.748 69.748 69.264 0.484 RESID 129 (T): H 8.200 8.200 7.801 0.399 RESID 130 (R): N 124.611 124.611 126.011 -1.400 RESID 130 (R): HA 4.450 4.450 4.464 -0.014 RESID 130 (R): C 175.443 175.443 175.127 0.316 RESID 130 (R): CA 55.979 55.979 56.498 -0.519 RESID 130 (R): CB 30.903 30.903 30.765 0.138 RESID 130 (R): H 8.457 8.457 8.616 -0.159 N HA C CA CB H RESID -1 (G): 0.146 ----- -0.464 0.186 ----- -0.180 RESID 75 (K): 2.849 -0.007 0.536 0.574 0.080 0.192 RESID 76 (I): 0.869 0.059 -0.215 0.997 2.252 0.132 RESID 77 (A): -3.985 -0.162 0.274 1.272 -0.684 0.363 RESID 78 (Q): -0.744 0.002 0.697 0.056 0.289 0.047 RESID 79 (M): 0.173 -0.231 0.308 1.695 1.952 0.061 RESID 80 (T): -0.402 -0.069 -0.140 0.555 0.055 0.388 RESID 81 (E): 0.161 -0.240 -0.563 -0.265 0.126 0.171 RESID 82 (E): -0.121 -0.056 0.806 0.750 0.056 0.246 RESID 83 (E): 1.898 0.110 0.409 -0.515 0.492 0.267 RESID 84 (Q): 2.131 -0.015 0.064 0.387 -0.135 0.667 RESID 85 (F): 0.968 0.123 1.055 -0.701 -0.367 0.510 RESID 86 (A): -1.048 0.182 0.848 -0.509 -0.085 -0.379 RESID 87 (L): 1.491 0.348 -0.537 -0.363 0.332 0.164 RESID 88 (A): -0.099 0.208 0.624 -0.516 -0.160 0.522 RESID 89 (L): 1.110 0.245 0.123 -0.629 0.501 0.254 RESID 90 (K): 0.111 0.183 -0.271 -0.976 0.322 -0.108 RESID 91 (M): 0.584 -0.122 -0.898 -0.238 0.333 0.423 RESID 92 (S): 0.860 0.247 -0.883 -1.701 0.396 0.401 RESID 93 (E): 0.278 0.230 ----- -1.287 0.430 0.040 RESID 94 (Q): ----- ----- -2.092 -1.559 0.214 ----- RESID 95 (E): 1.923 0.079 -1.246 -0.946 0.930 0.445 RESID 96 (A): 2.303 0.226 -0.016 -1.118 0.095 0.627 RESID 97 (R): 3.998 0.140 -0.781 -0.977 0.821 0.652 RESID 98 (E): 4.776 -0.000 0.833 0.344 -0.187 0.715 RESID 99 (V): 2.139 0.104 0.252 0.716 0.210 1.266 RESID 100 (N): -2.790 0.285 -1.006 -1.101 0.008 0.328 RESID 101 (S): -0.245 0.379 -1.377 -2.697 0.371 -0.195 RESID 102 (Q): 2.087 0.158 -0.810 -1.622 0.305 -0.066 RESID 103 (E): 1.598 0.128 -0.840 -1.165 0.385 -0.089 RESID 104 (E): 0.109 ----- -0.559 ----- ----- -0.317 RESID 105 (E): 1.922 ----- -0.236 ----- ----- 0.419 RESID 106 (E): 1.362 ----- -0.257 ----- ----- 0.716 RESID 107 (E): 1.416 ----- -0.280 ----- ----- 0.195 RESID 108 (E): 0.298 ----- -0.449 ----- ----- 0.009 RESID 109 (L): 0.963 0.144 0.951 -0.084 -0.120 0.180 RESID 110 (L): 1.948 0.244 ----- -0.680 0.239 0.331 RESID 112 (K): 1.058 ----- -0.647 ----- ----- 0.247 RESID 113 (A): 0.492 0.201 0.545 -0.705 0.155 0.325 RESID 114 (I): 1.044 -0.030 -0.065 1.155 1.941 0.506 RESID 115 (A): 1.731 0.208 -0.103 -1.031 0.083 0.127 RESID 116 (E): -0.032 0.181 -1.133 -0.990 0.338 -0.264 RESID 117 (S): -0.015 0.202 -0.738 -1.841 0.374 -0.094 RESID 118 (L): 2.426 0.271 -0.217 -1.098 0.254 0.193 RESID 119 (N): 2.831 0.179 -0.976 -1.076 -0.518 0.318 RESID 120 (S): 0.411 -0.096 ----- 0.693 -0.025 -0.095 RESID 123 (P): ----- ----- 0.863 0.743 -0.151 ----- RESID 124 (S): -1.723 0.659 -0.193 -0.067 -0.232 0.296 RESID 125 (D): -3.158 -0.102 -0.642 -0.135 -0.826 -0.144 RESID 126 (A): -1.286 0.215 -0.120 -1.294 0.143 -0.169 RESID 127 (S): 1.502 -0.019 0.293 -0.031 0.196 0.383 RESID 128 (A): 5.801 0.262 1.843 0.225 2.221 0.969 RESID 129 (T): -1.269 0.029 0.103 -0.237 0.484 0.399 RESID 130 (R): -1.400 -0.014 0.316 -0.519 0.138 -0.159 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 53 Average Difference: -0.807 +/- 1.808 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 48 Average Difference: -0.118 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.739 ppm Count: 52 Average Difference: 0.124 +/- 0.736 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 49 Average Difference: 0.352 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.699 ppm Count: 48 Average Difference: -0.284 +/- 0.646 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 53 Average Difference: -0.252 +/- 0.350 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -2 (L): N 122.796 122.796 120.300 2.496 RESID -2 (L): HA 4.345 4.345 3.810 0.535 RESID -2 (L): C 178.154 178.154 177.594 0.560 RESID -2 (L): CA 55.592 55.592 55.680 -0.088 RESID -2 (L): CB 42.228 42.228 40.791 1.437 RESID -2 (L): H 8.704 8.704 8.265 0.439 RESID -1 (G): N 110.002 110.002 105.606 4.396 RESID -1 (G): C 174.468 174.468 174.749 -0.281 RESID -1 (G): CA 45.323 45.323 45.078 0.245 RESID -1 (G): H 8.548 8.548 8.412 0.136 RESID 75 (K): N 123.250 123.250 122.042 1.208 RESID 75 (K): HA 4.303 4.303 4.338 -0.035 RESID 75 (K): C 176.826 176.826 175.931 0.895 RESID 75 (K): CA 56.381 56.381 56.018 0.363 RESID 75 (K): CB 32.874 32.874 32.958 -0.084 RESID 75 (K): H 8.447 8.447 8.302 0.145 RESID 76 (I): N 123.138 123.138 122.227 0.911 RESID 76 (I): HA 4.092 4.092 4.165 -0.073 RESID 76 (I): C 176.311 176.311 176.044 0.267 RESID 76 (I): CA 61.588 61.588 60.687 0.901 RESID 76 (I): CB 38.569 38.569 38.322 0.247 RESID 76 (I): H 8.315 8.315 8.200 0.115 RESID 77 (A): N 127.035 127.035 130.472 -3.437 RESID 77 (A): HA 4.258 4.258 4.417 -0.159 RESID 77 (A): C 177.642 177.642 177.088 0.554 RESID 77 (A): CA 52.835 52.835 51.810 1.025 RESID 77 (A): CB 19.100 19.100 19.611 -0.511 RESID 77 (A): H 8.446 8.446 8.258 0.188 RESID 78 (Q): N 119.150 119.150 120.660 -1.510 RESID 78 (Q): HA 4.313 4.313 4.372 -0.059 RESID 78 (Q): C 176.025 176.025 175.694 0.331 RESID 78 (Q): CA 55.721 55.721 55.424 0.297 RESID 78 (Q): CB 29.531 29.531 29.794 -0.263 RESID 78 (Q): H 8.323 8.323 8.363 -0.040 RESID 79 (M): N 122.456 122.456 122.892 -0.436 RESID 79 (M): HA 4.619 4.619 4.533 0.086 RESID 79 (M): C 177.080 177.080 176.676 0.404 RESID 79 (M): CA 56.021 56.021 55.316 0.705 RESID 79 (M): CB 34.723 34.723 33.216 1.507 RESID 79 (M): H 8.410 8.410 8.398 0.012 RESID 80 (T): N 115.145 115.145 114.357 0.788 RESID 80 (T): HA 4.390 4.390 4.436 -0.046 RESID 80 (T): C 175.463 175.463 175.599 -0.136 RESID 80 (T): CA 61.546 61.546 61.190 0.356 RESID 80 (T): CB 70.845 70.845 70.336 0.509 RESID 80 (T): H 8.915 8.915 8.073 0.842 RESID 81 (E): N 122.254 122.254 122.583 -0.329 RESID 81 (E): HA 4.007 4.007 3.967 0.040 RESID 81 (E): C 178.734 178.734 179.266 -0.532 RESID 81 (E): CA 59.798 59.798 59.864 -0.066 RESID 81 (E): CB 29.394 29.394 29.532 -0.138 RESID 81 (E): H 9.076 9.076 8.965 0.111 RESID 82 (E): N 119.436 119.436 119.491 -0.055 RESID 82 (E): HA 4.123 4.123 4.157 -0.034 RESID 82 (E): C 179.545 179.545 178.838 0.707 RESID 82 (E): CA 59.825 59.825 59.154 0.671 RESID 82 (E): CB 29.268 29.268 29.133 0.135 RESID 82 (E): H 8.839 8.839 8.489 0.350 RESID 83 (E): N 121.597 121.597 119.784 1.813 RESID 83 (E): HA 4.102 4.102 4.041 0.061 RESID 83 (E): C 179.440 179.440 178.842 0.598 RESID 83 (E): CA 58.903 58.903 59.164 -0.261 RESID 83 (E): CB 30.027 30.027 29.455 0.572 RESID 83 (E): H 8.029 8.029 7.806 0.223 RESID 84 (Q): N 120.565 120.565 119.815 0.750 RESID 84 (Q): HA 4.029 4.029 4.054 -0.025 RESID 84 (Q): C 178.689 178.689 178.177 0.512 RESID 84 (Q): CA 59.019 59.019 58.876 0.143 RESID 84 (Q): CB 28.613 28.613 28.688 -0.075 RESID 84 (Q): H 8.575 8.575 8.192 0.383 RESID 85 (F): N 121.525 121.525 120.389 1.136 RESID 85 (F): HA 4.229 4.229 4.103 0.126 RESID 85 (F): C 177.713 177.713 176.815 0.898 RESID 85 (F): CA 60.323 60.323 61.087 -0.764 RESID 85 (F): CB 38.720 38.720 38.997 -0.277 RESID 85 (F): H 8.483 8.483 8.274 0.209 RESID 86 (A): N 121.849 121.849 122.111 -0.262 RESID 86 (A): HA 4.144 4.144 3.940 0.204 RESID 86 (A): C 180.283 180.283 179.099 1.184 RESID 86 (A): CA 54.695 54.695 55.086 -0.391 RESID 86 (A): CB 18.212 18.212 18.399 -0.188 RESID 86 (A): H 8.072 8.072 8.397 -0.325 RESID 87 (L): N 120.459 120.459 120.131 0.328 RESID 87 (L): HA 4.218 4.218 3.939 0.279 RESID 87 (L): C 178.387 178.387 178.386 0.001 RESID 87 (L): CA 57.257 57.257 57.657 -0.400 RESID 87 (L): CB 41.875 41.875 41.436 0.439 RESID 87 (L): H 8.010 8.010 7.813 0.197 RESID 88 (A): N 122.123 122.123 121.635 0.488 RESID 88 (A): HA 4.134 4.134 3.917 0.217 RESID 88 (A): C 180.241 180.241 179.542 0.699 RESID 88 (A): CA 54.492 54.492 54.992 -0.500 RESID 88 (A): CB 17.859 17.859 17.935 -0.076 RESID 88 (A): H 7.981 7.981 7.518 0.463 RESID 89 (L): N 119.923 119.923 118.697 1.226 RESID 89 (L): HA 4.134 4.134 3.799 0.335 RESID 89 (L): C 178.981 178.981 179.008 -0.027 RESID 89 (L): CA 57.004 57.004 58.003 -0.999 RESID 89 (L): CB 41.945 41.945 41.383 0.562 RESID 89 (L): H 7.897 7.897 7.463 0.434 RESID 90 (K): N 120.679 120.679 119.685 0.994 RESID 90 (K): HA 4.176 4.176 3.899 0.277 RESID 90 (K): C 178.799 178.799 179.153 -0.354 RESID 90 (K): CA 58.199 58.199 59.548 -1.349 RESID 90 (K): CB 32.443 32.443 32.158 0.285 RESID 90 (K): H 7.913 7.913 7.515 0.398 RESID 91 (M): N 118.958 118.958 118.711 0.247 RESID 91 (M): HA 4.366 4.366 4.198 0.168 RESID 91 (M): C 177.925 177.925 178.524 -0.599 RESID 91 (M): CA 57.121 57.121 57.334 -0.213 RESID 91 (M): CB 32.242 32.242 31.999 0.243 RESID 91 (M): H 8.392 8.392 7.769 0.623 RESID 92 (S): N 116.458 116.458 116.165 0.293 RESID 92 (S): HA 4.376 4.376 4.068 0.308 RESID 92 (S): C 175.910 175.910 176.764 -0.854 RESID 92 (S): CA 60.139 60.139 61.469 -1.330 RESID 92 (S): CB 63.292 63.292 62.888 0.404 RESID 92 (S): H 8.268 8.268 7.984 0.284 RESID 93 (E): N 122.379 122.379 122.605 -0.226 RESID 93 (E): HA 4.208 4.208 3.988 0.220 RESID 93 (E): CA 57.993 57.993 59.178 -1.185 RESID 93 (E): CB 29.786 29.786 29.203 0.583 RESID 93 (E): H 8.255 8.255 8.224 0.031 RESID 94 (Q): C 177.043 177.043 179.035 -1.992 RESID 94 (Q): CA 57.109 57.109 58.667 -1.558 RESID 94 (Q): CB 28.971 28.971 28.418 0.554 RESID 95 (E): N 121.162 121.162 119.076 2.086 RESID 95 (E): HA 4.166 4.166 4.118 0.048 RESID 95 (E): C 177.150 177.150 179.123 -1.973 RESID 95 (E): CA 57.579 57.579 58.512 -0.933 RESID 95 (E): CB 29.982 29.982 29.379 0.603 RESID 95 (E): H 8.294 8.294 7.921 0.373 RESID 96 (A): N 123.599 123.599 123.291 0.308 RESID 96 (A): HA 4.313 4.313 4.075 0.238 RESID 96 (A): C 178.276 178.276 179.802 -1.526 RESID 96 (A): CA 53.182 53.182 54.784 -1.602 RESID 96 (A): CB 18.685 18.685 18.290 0.395 RESID 96 (A): H 8.209 8.209 8.647 -0.438 RESID 97 (R): N 119.759 119.759 115.849 3.910 RESID 97 (R): HA 4.292 4.292 4.106 0.186 RESID 97 (R): C 176.904 176.904 177.469 -0.565 RESID 97 (R): CA 56.702 56.702 57.934 -1.232 RESID 97 (R): CB 30.870 30.870 29.835 1.035 RESID 97 (R): H 8.123 8.123 7.636 0.487 RESID 98 (E): N 121.995 121.995 116.536 5.459 RESID 98 (E): HA 4.260 4.260 4.216 0.044 RESID 98 (E): C 176.939 176.939 176.582 0.357 RESID 98 (E): CA 56.950 56.950 56.616 0.334 RESID 98 (E): CB 30.051 30.051 29.975 0.076 RESID 98 (E): H 8.382 8.382 7.585 0.797 RESID 99 (V): N 121.412 121.412 120.435 0.977 RESID 99 (V): HA 4.071 4.071 3.997 0.074 RESID 99 (V): C 176.276 176.276 175.684 0.592 RESID 99 (V): CA 62.936 62.936 62.146 0.790 RESID 99 (V): CB 32.750 32.750 32.497 0.253 RESID 99 (V): H 8.269 8.269 7.445 0.824 RESID 100 (N): N 122.455 122.455 123.754 -1.299 RESID 100 (N): HA 4.819 4.819 4.561 0.258 RESID 100 (N): C 175.671 175.671 176.727 -1.056 RESID 100 (N): CA 53.425 53.425 53.930 -0.505 RESID 100 (N): CB 39.040 39.040 39.515 -0.475 RESID 100 (N): H 8.642 8.642 8.480 0.162 RESID 101 (S): N 117.265 117.265 119.098 -1.833 RESID 101 (S): HA 4.408 4.408 4.145 0.263 RESID 101 (S): C 175.147 175.147 176.590 -1.443 RESID 101 (S): CA 59.187 59.187 61.859 -2.672 RESID 101 (S): CB 63.672 63.672 63.164 0.508 RESID 101 (S): H 8.548 8.548 8.765 -0.217 RESID 102 (Q): N 122.686 122.686 119.629 3.057 RESID 102 (Q): HA 4.292 4.292 4.090 0.202 RESID 102 (Q): C 177.127 177.127 177.990 -0.863 RESID 102 (Q): CA 57.385 57.385 59.066 -1.681 RESID 102 (Q): CB 28.800 28.800 28.588 0.212 RESID 102 (Q): H 8.596 8.596 7.954 0.642 RESID 103 (E): N 121.071 121.071 120.497 0.574 RESID 103 (E): HA 4.176 4.176 4.078 0.098 RESID 103 (E): C 178.080 178.080 178.712 -0.632 RESID 103 (E): CA 58.301 58.301 59.260 -0.959 RESID 103 (E): CB 29.701 29.701 29.031 0.670 RESID 103 (E): H 8.502 8.502 8.570 -0.068 RESID 104 (E): N 121.073 121.073 120.836 0.237 RESID 104 (E): C 178.186 178.186 178.686 -0.500 RESID 104 (E): H 8.389 8.389 8.734 -0.345 RESID 105 (E): N 121.561 121.561 119.631 1.930 RESID 105 (E): C 178.380 178.380 178.648 -0.268 RESID 105 (E): H 8.454 8.454 8.043 0.411 RESID 106 (E): N 120.852 120.852 119.338 1.514 RESID 106 (E): C 178.758 178.758 178.618 0.140 RESID 106 (E): H 8.473 8.473 7.710 0.763 RESID 107 (E): N 120.445 120.445 119.999 0.446 RESID 107 (E): C 178.661 178.661 178.996 -0.335 RESID 107 (E): H 8.396 8.396 8.161 0.235 RESID 108 (E): N 121.089 121.089 119.414 1.675 RESID 108 (E): C 178.454 178.454 179.353 -0.899 RESID 108 (E): H 8.139 8.139 8.238 -0.099 RESID 109 (L): N 120.552 120.552 119.790 0.762 RESID 109 (L): HA 4.113 4.113 3.977 0.136 RESID 109 (L): C 180.104 180.104 179.362 0.742 RESID 109 (L): CA 57.910 57.910 57.933 -0.023 RESID 109 (L): CB 41.691 41.691 41.720 -0.029 RESID 109 (L): H 8.097 8.097 7.785 0.312 RESID 110 (L): N 121.275 121.275 118.621 2.654 RESID 110 (L): HA 4.239 4.239 4.003 0.236 RESID 110 (L): CA 57.495 57.495 57.638 -0.143 RESID 110 (L): CB 41.656 41.656 41.439 0.217 RESID 110 (L): H 7.964 7.964 7.763 0.201 RESID 112 (K): N 120.602 120.602 118.274 2.328 RESID 112 (K): C 177.904 177.904 178.621 -0.717 RESID 112 (K): H 8.279 8.279 8.142 0.137 RESID 113 (A): N 122.972 122.972 123.074 -0.102 RESID 113 (A): HA 4.282 4.282 4.146 0.136 RESID 113 (A): C 180.557 180.557 179.622 0.935 RESID 113 (A): CA 54.476 54.476 54.791 -0.315 RESID 113 (A): CB 18.266 18.266 18.384 -0.118 RESID 113 (A): H 7.992 7.992 7.559 0.433 RESID 114 (I): N 120.299 120.299 118.777 1.522 RESID 114 (I): HA 3.849 3.849 3.638 0.211 RESID 114 (I): C 178.314 178.314 177.690 0.624 RESID 114 (I): CA 63.783 63.783 65.229 -1.446 RESID 114 (I): CB 38.331 38.331 37.884 0.447 RESID 114 (I): H 8.231 8.231 8.081 0.150 RESID 115 (A): N 124.227 124.227 121.933 2.294 RESID 115 (A): HA 4.208 4.208 3.971 0.237 RESID 115 (A): C 179.824 179.824 179.694 0.130 RESID 115 (A): CA 54.557 54.557 55.383 -0.826 RESID 115 (A): CB 18.281 18.281 17.982 0.299 RESID 115 (A): H 8.087 8.087 7.717 0.370 RESID 116 (E): N 118.344 118.344 118.376 -0.032 RESID 116 (E): HA 4.208 4.208 3.939 0.269 RESID 116 (E): C 178.142 178.142 179.279 -1.137 RESID 116 (E): CA 57.988 57.988 59.216 -1.228 RESID 116 (E): CB 29.653 29.653 29.517 0.136 RESID 116 (E): H 8.322 8.322 8.156 0.166 RESID 117 (S): N 115.778 115.778 116.030 -0.252 RESID 117 (S): HA 4.380 4.380 4.205 0.175 RESID 117 (S): C 175.595 175.595 176.446 -0.851 RESID 117 (S): CA 59.926 59.926 62.059 -2.134 RESID 117 (S): CB 63.351 63.351 62.992 0.359 RESID 117 (S): H 8.050 8.050 7.775 0.275 RESID 118 (L): N 122.792 122.792 121.170 1.622 RESID 118 (L): HA 4.282 4.282 4.068 0.214 RESID 118 (L): C 177.998 177.998 178.554 -0.556 RESID 118 (L): CA 56.141 56.141 57.481 -1.340 RESID 118 (L): CB 42.074 42.074 41.955 0.119 RESID 118 (L): H 7.984 7.984 7.765 0.219 RESID 119 (N): N 118.030 118.030 116.035 1.995 RESID 119 (N): HA 4.703 4.703 4.501 0.202 RESID 119 (N): C 175.640 175.640 176.676 -1.036 RESID 119 (N): CA 53.761 53.761 55.334 -1.573 RESID 119 (N): CB 38.823 38.823 38.775 0.048 RESID 119 (N): H 8.199 8.199 7.837 0.362 RESID 120 (S): N 115.677 115.677 113.933 1.744 RESID 120 (S): HA 4.473 4.473 4.497 -0.024 RESID 120 (S): CA 58.803 58.803 59.156 -0.353 RESID 120 (S): CB 63.708 63.708 63.872 -0.164 RESID 120 (S): H 8.200 8.200 7.709 0.491 RESID 123 (P): C 177.186 177.186 177.003 0.183 RESID 123 (P): CA 63.358 63.358 62.718 0.640 RESID 123 (P): CB 32.163 32.163 32.114 0.049 RESID 124 (S): N 116.200 116.200 118.286 -2.086 RESID 124 (S): HA 4.990 4.990 4.327 0.663 RESID 124 (S): C 174.548 174.548 174.917 -0.369 RESID 124 (S): CA 58.600 58.600 58.496 0.104 RESID 124 (S): CB 63.727 63.727 63.788 -0.061 RESID 124 (S): H 8.596 8.596 8.283 0.313 RESID 125 (D): N 122.649 122.649 124.329 -1.680 RESID 125 (D): HA 4.608 4.608 4.731 -0.123 RESID 125 (D): C 176.378 176.378 177.445 -1.067 RESID 125 (D): CA 54.247 54.247 54.278 -0.031 RESID 125 (D): CB 41.080 41.080 41.624 -0.544 RESID 125 (D): H 8.427 8.427 8.352 0.075 RESID 126 (A): N 124.975 124.975 126.544 -1.569 RESID 126 (A): HA 4.303 4.303 4.142 0.161 RESID 126 (A): C 178.138 178.138 178.078 0.060 RESID 126 (A): CA 53.067 53.067 54.289 -1.222 RESID 126 (A): CB 18.919 18.919 18.911 0.008 RESID 126 (A): H 8.401 8.401 8.578 -0.177 RESID 127 (S): N 114.892 114.892 113.592 1.300 RESID 127 (S): HA 4.380 4.380 4.431 -0.051 RESID 127 (S): C 174.582 174.582 174.706 -0.124 RESID 127 (S): CA 58.826 58.826 58.475 0.351 RESID 127 (S): CB 63.662 63.662 63.100 0.562 RESID 127 (S): H 8.403 8.403 7.996 0.407 RESID 128 (A): N 125.815 125.815 120.638 5.177 RESID 128 (A): HA 4.389 4.389 4.029 0.360 RESID 128 (A): C 177.957 177.957 176.519 1.438 RESID 128 (A): CA 52.712 52.712 53.170 -0.459 RESID 128 (A): CB 19.244 19.244 17.392 1.852 RESID 128 (A): H 8.266 8.266 7.962 0.304 RESID 129 (T): N 113.766 113.766 109.444 4.322 RESID 129 (T): HA 4.310 4.310 4.353 -0.043 RESID 129 (T): C 174.414 174.414 173.758 0.656 RESID 129 (T): CA 62.010 62.010 60.680 1.330 RESID 129 (T): CB 69.748 69.748 69.927 -0.179 RESID 129 (T): H 8.200 8.200 7.611 0.589 RESID 130 (R): N 124.611 124.611 123.165 1.446 RESID 130 (R): HA 4.450 4.450 4.482 -0.032 RESID 130 (R): C 175.443 175.443 175.853 -0.410 RESID 130 (R): CA 55.979 55.979 55.471 0.508 RESID 130 (R): CB 30.903 30.903 31.098 -0.195 RESID 130 (R): H 8.457 8.457 8.497 -0.040 N HA C CA CB H RESID -1 (G): 4.396 ----- -0.281 0.245 ----- 0.136 RESID 75 (K): 1.208 -0.035 0.895 0.363 -0.084 0.145 RESID 76 (I): 0.911 -0.073 0.267 0.901 0.247 0.115 RESID 77 (A): -3.437 -0.159 0.554 1.025 -0.511 0.188 RESID 78 (Q): -1.510 -0.059 0.331 0.297 -0.263 -0.040 RESID 79 (M): -0.436 0.086 0.404 0.705 1.507 0.012 RESID 80 (T): 0.788 -0.046 -0.136 0.356 0.509 0.842 RESID 81 (E): -0.329 0.040 -0.532 -0.066 -0.138 0.111 RESID 82 (E): -0.055 -0.034 0.707 0.671 0.135 0.350 RESID 83 (E): 1.813 0.061 0.598 -0.261 0.572 0.223 RESID 84 (Q): 0.750 -0.025 0.512 0.143 -0.075 0.383 RESID 85 (F): 1.136 0.126 0.898 -0.764 -0.277 0.209 RESID 86 (A): -0.262 0.204 1.184 -0.391 -0.188 -0.325 RESID 87 (L): 0.328 0.279 0.001 -0.400 0.439 0.197 RESID 88 (A): 0.488 0.217 0.699 -0.500 -0.076 0.463 RESID 89 (L): 1.226 0.335 -0.027 -0.999 0.562 0.434 RESID 90 (K): 0.994 0.277 -0.354 -1.349 0.285 0.398 RESID 91 (M): 0.247 0.168 -0.599 -0.213 0.243 0.623 RESID 92 (S): 0.293 0.308 -0.854 -1.330 0.404 0.284 RESID 93 (E): -0.226 0.220 ----- -1.185 0.583 0.031 RESID 94 (Q): ----- ----- -1.992 -1.558 0.554 ----- RESID 95 (E): 2.086 0.048 -1.973 -0.933 0.603 0.373 RESID 96 (A): 0.308 0.238 -1.526 -1.602 0.395 -0.438 RESID 97 (R): 3.910 0.186 -0.565 -1.232 1.035 0.487 RESID 98 (E): 5.459 0.044 0.357 0.334 0.076 0.797 RESID 99 (V): 0.977 0.074 0.592 0.790 0.253 0.824 RESID 100 (N): -1.299 0.258 -1.056 -0.505 -0.475 0.162 RESID 101 (S): -1.833 0.263 -1.443 -2.672 0.508 -0.217 RESID 102 (Q): 3.057 0.202 -0.863 -1.681 0.212 0.642 RESID 103 (E): 0.574 0.098 -0.632 -0.959 0.670 -0.068 RESID 104 (E): 0.237 ----- -0.500 ----- ----- -0.345 RESID 105 (E): 1.930 ----- -0.268 ----- ----- 0.411 RESID 106 (E): 1.514 ----- 0.140 ----- ----- 0.763 RESID 107 (E): 0.446 ----- -0.335 ----- ----- 0.235 RESID 108 (E): 1.675 ----- -0.899 ----- ----- -0.099 RESID 109 (L): 0.762 0.136 0.742 -0.023 -0.029 0.312 RESID 110 (L): 2.654 0.236 ----- -0.143 0.217 0.201 RESID 112 (K): 2.328 ----- -0.717 ----- ----- 0.137 RESID 113 (A): -0.102 0.136 0.935 -0.315 -0.118 0.433 RESID 114 (I): 1.522 0.211 0.624 -1.446 0.447 0.150 RESID 115 (A): 2.294 0.237 0.130 -0.826 0.299 0.370 RESID 116 (E): -0.032 0.269 -1.137 -1.228 0.136 0.166 RESID 117 (S): -0.252 0.175 -0.851 -2.134 0.359 0.275 RESID 118 (L): 1.622 0.214 -0.556 -1.340 0.119 0.219 RESID 119 (N): 1.995 0.202 -1.036 -1.573 0.048 0.362 RESID 120 (S): 1.744 -0.024 ----- -0.353 -0.164 0.491 RESID 123 (P): ----- ----- 0.183 0.640 0.049 ----- RESID 124 (S): -2.086 0.663 -0.369 0.104 -0.061 0.313 RESID 125 (D): -1.680 -0.123 -1.067 -0.031 -0.544 0.075 RESID 126 (A): -1.569 0.161 0.060 -1.222 0.008 -0.177 RESID 127 (S): 1.300 -0.051 -0.124 0.351 0.562 0.407 RESID 128 (A): 5.177 0.360 1.438 -0.459 1.852 0.304 RESID 129 (T): 4.322 -0.043 0.656 1.330 -0.179 0.589 RESID 130 (R): 1.446 -0.032 -0.410 0.508 -0.195 -0.040 DATA CS_STAT_INFO N RMS: 2.012 ppm Count: 53 Average Difference: -0.968 +/- 1.781 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 48 Average Difference: -0.150 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 52 Average Difference: 0.147 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 49 Average Difference: 0.429 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.545 ppm Count: 48 Average Difference: -0.249 +/- 0.490 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 53 Average Difference: -0.251 +/- 0.286 ppm