For BMRB entry 25645: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 57.094 -2.058 RESID 80 (Q): CB 28.313 28.313 27.824 0.489 RESID 81 (L): N 125.126 125.126 119.137 5.989 RESID 81 (L): CB 41.212 41.212 42.299 -1.087 RESID 81 (L): H 8.563 8.563 7.667 0.896 RESID 84 (G): CA 44.806 44.806 45.386 -0.580 RESID 85 (V): N 120.010 120.010 115.985 4.025 RESID 85 (V): CA 62.182 62.182 60.903 1.279 RESID 85 (V): CB 31.766 31.766 34.023 -2.257 RESID 85 (V): H 7.975 7.975 7.914 0.061 RESID 86 (S): CA 57.128 57.128 58.923 -1.795 RESID 86 (S): CB 63.886 63.886 62.769 1.117 RESID 87 (E): N 124.764 124.764 126.984 -2.220 RESID 87 (E): CA 55.702 55.702 56.514 -0.812 RESID 88 (I): CA 59.909 59.909 61.977 -2.068 RESID 88 (I): CB 35.909 35.909 38.908 -2.999 RESID 89 (R): N 126.800 126.800 119.278 7.522 RESID 89 (R): CA 54.024 54.024 58.002 -3.978 RESID 89 (R): CB 30.285 30.285 28.433 1.852 RESID 89 (R): H 8.231 8.231 8.324 -0.093 RESID 93 (D): HA 4.745 4.745 4.329 0.416 RESID 93 (D): CA 53.541 53.541 56.556 -3.015 RESID 93 (D): CB 41.335 41.335 41.312 0.023 RESID 94 (R): N 121.910 121.910 119.732 2.178 RESID 94 (R): HA 4.823 4.823 4.685 0.138 RESID 94 (R): CA 54.982 54.982 54.926 0.056 RESID 94 (R): CB 32.387 32.387 31.204 1.183 RESID 94 (R): H 7.811 7.811 8.540 -0.729 RESID 95 (W): N 129.134 129.134 127.336 1.798 RESID 95 (W): CA 55.731 55.731 57.245 -1.514 RESID 95 (W): CB 29.371 29.371 31.081 -1.710 RESID 95 (W): H 9.067 9.067 9.184 -0.117 RESID 96 (R): HA 5.022 5.022 5.062 -0.040 RESID 96 (R): CA 55.252 55.252 54.911 0.341 RESID 96 (R): CB 32.455 32.455 31.951 0.504 RESID 97 (V): N 119.924 119.924 126.923 -6.999 RESID 97 (V): HA 4.474 4.474 4.403 0.071 RESID 97 (V): CA 58.208 58.208 60.980 -2.772 RESID 97 (V): CB 34.114 34.114 35.942 -1.828 RESID 97 (V): H 8.316 8.316 9.154 -0.838 RESID 98 (S): N 116.475 116.475 119.726 -3.251 RESID 98 (S): CA 56.851 56.851 57.274 -0.423 RESID 98 (S): CB 66.291 66.291 65.541 0.750 RESID 99 (L): N 122.870 122.870 125.639 -2.769 RESID 99 (L): CA 53.560 53.560 53.998 -0.438 RESID 99 (L): CB 44.394 44.394 43.258 1.136 RESID 99 (L): H 9.161 9.161 9.163 -0.002 RESID 100 (D): CA 53.766 53.766 55.919 -2.153 RESID 100 (D): CB 39.856 39.856 40.749 -0.893 RESID 101 (V): N 121.612 121.612 120.817 0.795 RESID 101 (V): CA 58.728 58.728 63.650 -4.922 RESID 101 (V): CB 30.010 30.010 32.333 -2.323 RESID 101 (V): H 8.484 8.484 8.254 0.230 RESID 102 (N): N 118.997 118.997 119.616 -0.619 RESID 102 (N): CA 56.518 56.518 54.038 2.480 RESID 102 (N): CB 38.488 38.488 37.325 1.163 RESID 102 (N): H 8.010 8.010 8.296 -0.286 RESID 103 (H): N 114.123 114.123 119.005 -4.882 RESID 103 (H): HA 4.290 4.290 4.116 0.174 RESID 103 (H): CA 57.386 57.386 58.246 -0.860 RESID 103 (H): CB 29.639 29.639 28.700 0.939 RESID 103 (H): H 7.817 7.817 8.013 -0.196 RESID 104 (F): N 117.452 117.452 113.595 3.857 RESID 104 (F): CA 57.411 57.411 56.659 0.752 RESID 104 (F): CB 40.120 40.120 39.073 1.047 RESID 104 (F): H 8.315 8.315 5.766 2.549 RESID 105 (A): N 126.820 126.820 124.496 2.324 RESID 105 (A): CA 49.383 49.383 48.767 0.615 RESID 105 (A): CB 17.252 17.252 19.261 -2.009 RESID 105 (A): H 9.290 9.290 7.672 1.618 RESID 106 (P): CA 65.904 65.904 64.450 1.454 RESID 106 (P): CB 30.445 30.445 32.300 -1.855 RESID 107 (D): N 110.250 110.250 118.768 -8.518 RESID 107 (D): CA 53.849 53.849 55.518 -1.669 RESID 107 (D): CB 38.993 38.993 40.852 -1.859 RESID 107 (D): H 8.122 8.122 8.596 -0.474 RESID 108 (E): N 120.254 120.254 120.555 -0.301 RESID 108 (E): CA 55.584 55.584 56.482 -0.898 RESID 108 (E): CB 28.838 28.838 27.735 1.103 RESID 108 (E): H 8.164 8.164 8.579 -0.415 RESID 109 (L): N 120.135 120.135 121.709 -1.574 RESID 109 (L): CA 52.717 52.717 54.163 -1.446 RESID 109 (L): CB 45.419 45.419 45.567 -0.148 RESID 109 (L): H 7.113 7.113 7.892 -0.779 RESID 110 (T): N 115.508 115.508 122.801 -7.293 RESID 110 (T): CA 60.148 60.148 61.301 -1.153 RESID 110 (T): CB 71.203 71.203 71.067 0.136 RESID 111 (V): N 124.271 124.271 126.618 -2.347 RESID 111 (V): HA 4.824 4.824 4.289 0.535 RESID 111 (V): CA 61.069 61.069 61.943 -0.874 RESID 111 (V): CB 32.613 32.613 32.449 0.164 RESID 111 (V): H 8.448 8.448 8.704 -0.256 RESID 112 (K): N 127.684 127.684 128.762 -1.078 RESID 112 (K): CA 54.406 54.406 54.809 -0.403 RESID 112 (K): CB 35.342 35.342 35.196 0.146 RESID 112 (K): H 9.060 9.060 8.363 0.697 RESID 113 (T): N 118.383 118.383 120.091 -1.708 RESID 113 (T): CA 60.487 60.487 61.993 -1.506 RESID 113 (T): CB 68.992 68.992 69.643 -0.651 RESID 113 (T): H 8.536 8.536 8.572 -0.036 RESID 114 (K): N 125.354 125.354 127.899 -2.545 RESID 114 (K): CA 55.481 55.481 55.412 0.069 RESID 114 (K): CB 33.686 33.686 33.167 0.519 RESID 114 (K): H 8.650 8.650 8.870 -0.220 RESID 115 (D): N 124.373 124.373 120.947 3.426 RESID 115 (D): HA 4.373 4.373 4.380 -0.007 RESID 115 (D): CA 55.485 55.485 55.194 0.291 RESID 115 (D): CB 39.176 39.176 40.192 -1.016 RESID 115 (D): H 9.018 9.018 8.412 0.606 RESID 116 (G): N 105.265 105.265 105.843 -0.578 RESID 116 (G): CA 45.343 45.343 45.057 0.286 RESID 116 (G): H 8.677 8.677 8.889 -0.212 RESID 117 (V): N 120.174 120.174 122.233 -2.059 RESID 117 (V): HA 5.008 5.008 4.544 0.464 RESID 117 (V): CA 59.834 59.834 61.548 -1.714 RESID 117 (V): CB 34.800 34.800 32.509 2.291 RESID 117 (V): H 7.790 7.790 7.259 0.531 RESID 118 (V): N 125.349 125.349 128.603 -3.254 RESID 118 (V): HA 4.676 4.676 4.372 0.304 RESID 118 (V): CA 60.349 60.349 61.299 -0.950 RESID 118 (V): CB 32.602 32.602 32.133 0.469 RESID 119 (E): N 128.922 128.922 128.413 0.509 RESID 119 (E): CA 53.883 53.883 54.776 -0.893 RESID 119 (E): CB 32.066 32.066 33.591 -1.525 RESID 119 (E): H 9.417 9.417 8.289 1.128 RESID 120 (I): N 129.583 129.583 125.543 4.040 RESID 120 (I): CA 59.681 59.681 59.792 -0.111 RESID 120 (I): CB 40.042 40.042 40.313 -0.271 RESID 120 (I): H 9.616 9.616 8.599 1.017 RESID 121 (T): N 121.955 121.955 121.900 0.055 RESID 121 (T): CA 59.950 59.950 60.978 -1.028 RESID 121 (T): CB 70.943 70.943 69.802 1.141 RESID 121 (T): H 8.686 8.686 9.184 -0.498 RESID 122 (G): N 111.809 111.809 112.899 -1.090 RESID 122 (G): CA 43.346 43.346 44.962 -1.615 RESID 122 (G): H 6.961 6.961 8.428 -1.467 RESID 123 (K): N 122.817 122.817 123.953 -1.136 RESID 123 (K): CA 56.015 56.015 54.440 1.575 RESID 123 (K): CB 33.748 33.748 36.645 -2.897 RESID 123 (K): H 8.041 8.041 7.900 0.141 RESID 124 (H): N 122.330 122.330 116.884 5.446 RESID 124 (H): CA 53.525 53.525 54.275 -0.750 RESID 124 (H): CB 32.205 32.205 31.702 0.503 RESID 124 (H): H 9.090 9.090 7.739 1.351 RESID 125 (E): N 122.817 122.817 122.965 -0.148 RESID 125 (E): HA 4.418 4.418 4.071 0.347 RESID 125 (E): CA 54.377 54.377 56.736 -2.359 RESID 125 (E): CB 29.304 29.304 30.531 -1.227 RESID 126 (E): N 118.410 118.410 120.641 -2.231 RESID 126 (E): HA 4.155 4.155 3.944 0.211 RESID 126 (E): CA 57.815 57.815 57.995 -0.180 RESID 126 (E): CB 29.373 29.373 29.362 0.011 RESID 126 (E): H 8.800 8.800 8.537 0.263 RESID 127 (R): N 124.867 124.867 125.705 -0.838 RESID 127 (R): HA 4.880 4.880 4.546 0.334 RESID 127 (R): CA 53.544 53.544 54.417 -0.873 RESID 127 (R): CB 32.379 32.379 32.221 0.159 RESID 127 (R): H 8.921 8.921 8.112 0.809 RESID 128 (Q): N 122.883 122.883 124.145 -1.262 RESID 128 (Q): HA 4.503 4.503 4.502 0.001 RESID 128 (Q): CA 55.175 55.175 55.710 -0.535 RESID 128 (Q): CB 28.933 28.933 29.641 -0.708 RESID 128 (Q): H 8.758 8.758 8.596 0.162 RESID 129 (D): N 128.171 128.171 127.185 0.986 RESID 129 (D): CA 51.655 51.655 52.580 -0.925 RESID 129 (D): CB 41.155 41.155 43.525 -2.370 RESID 129 (D): H 8.892 8.892 8.668 0.224 RESID 130 (E): N 114.822 114.822 120.424 -5.602 RESID 130 (E): HA 3.947 3.947 4.007 -0.060 RESID 130 (E): CA 58.201 58.201 57.964 0.237 RESID 130 (E): CB 28.013 28.013 29.538 -1.525 RESID 130 (E): H 8.799 8.799 8.750 0.049 RESID 131 (H): N 115.145 115.145 116.694 -1.549 RESID 131 (H): HA 4.980 4.980 4.827 0.153 RESID 131 (H): CA 55.377 55.377 55.492 -0.115 RESID 131 (H): CB 32.300 32.300 29.164 3.136 RESID 131 (H): H 7.794 7.794 8.080 -0.286 RESID 132 (G): N 108.839 108.839 107.533 1.306 RESID 132 (G): CA 45.750 45.750 44.598 1.152 RESID 132 (G): H 7.516 7.516 7.569 -0.053 RESID 133 (Y): N 122.032 122.032 119.931 2.101 RESID 133 (Y): CA 56.072 56.072 56.087 -0.015 RESID 133 (Y): CB 41.340 41.340 39.047 2.293 RESID 133 (Y): H 8.355 8.355 8.109 0.246 RESID 134 (I): N 118.356 118.356 127.338 -8.982 RESID 134 (I): CA 57.630 57.630 60.225 -2.595 RESID 134 (I): CB 41.527 41.527 39.170 2.357 RESID 134 (I): H 8.949 8.949 8.647 0.302 RESID 135 (S): N 123.022 123.022 124.036 -1.014 RESID 135 (S): CA 56.890 56.890 57.583 -0.693 RESID 135 (S): CB 65.803 65.803 65.818 -0.015 RESID 136 (R): N 114.983 114.983 121.295 -6.312 RESID 136 (R): CA 55.300 55.300 54.979 0.321 RESID 136 (R): CB 36.804 36.804 33.715 3.089 RESID 136 (R): H 5.916 5.916 8.245 -2.329 RESID 137 (C): N 117.966 117.966 117.924 0.042 RESID 137 (C): CA 55.918 55.918 56.220 -0.302 RESID 137 (C): CB 41.577 41.577 29.369 12.208 RESID 137 (C): H 9.616 9.616 8.171 1.445 RESID 138 (F): N 120.959 120.959 125.240 -4.281 RESID 138 (F): CA 57.921 57.921 57.732 0.189 RESID 138 (F): CB 40.796 40.796 41.285 -0.489 RESID 138 (F): H 9.306 9.306 9.784 -0.478 RESID 139 (T): N 115.870 115.870 118.691 -2.821 RESID 139 (T): CA 62.202 62.202 60.556 1.646 RESID 139 (T): CB 71.765 71.765 70.035 1.730 RESID 139 (T): H 8.336 8.336 8.578 -0.242 RESID 140 (R): N 129.223 129.223 127.011 2.212 RESID 140 (R): CA 53.286 53.286 55.213 -1.927 RESID 140 (R): CB 32.505 32.505 32.477 0.028 RESID 140 (R): H 9.858 9.858 8.333 1.525 RESID 141 (K): N 123.968 123.968 125.766 -1.798 RESID 141 (K): HA 5.677 5.677 5.155 0.522 RESID 141 (K): CA 53.931 53.931 55.714 -1.782 RESID 141 (K): CB 35.675 35.675 35.046 0.629 RESID 141 (K): H 8.788 8.788 8.827 -0.039 RESID 142 (Y): N 121.120 121.120 127.527 -6.407 RESID 142 (Y): CA 55.983 55.983 55.306 0.677 RESID 142 (Y): CB 41.189 41.189 39.308 1.881 RESID 142 (Y): H 9.335 9.335 9.667 -0.332 RESID 143 (T): N 119.260 119.260 121.501 -2.241 RESID 143 (T): CA 62.091 62.091 62.150 -0.059 RESID 143 (T): CB 68.728 68.728 68.176 0.552 RESID 143 (T): H 8.907 8.907 8.582 0.325 RESID 144 (L): N 128.655 128.655 127.998 0.657 RESID 144 (L): CA 52.057 52.057 51.651 0.406 RESID 144 (L): CB 40.611 40.611 42.722 -2.111 RESID 144 (L): H 8.190 8.190 7.967 0.223 RESID 146 (P): CA 62.697 62.697 64.205 -1.508 RESID 146 (P): CB 30.337 30.337 30.160 0.177 RESID 147 (G): N 109.243 109.243 106.765 2.478 RESID 147 (G): CA 44.659 44.659 45.657 -0.998 RESID 147 (G): H 8.473 8.473 7.887 0.586 RESID 148 (V): N 120.323 120.323 122.926 -2.603 RESID 148 (V): HA 3.867 3.867 3.788 0.079 RESID 148 (V): CA 62.132 62.132 63.470 -1.338 RESID 148 (V): CB 30.798 30.798 32.485 -1.687 RESID 148 (V): H 7.020 7.020 7.776 -0.756 RESID 149 (D): N 130.411 130.411 125.453 4.958 RESID 149 (D): CA 49.931 49.931 53.828 -3.897 RESID 149 (D): CB 40.925 40.925 40.457 0.468 RESID 149 (D): H 8.798 8.798 8.385 0.413 RESID 150 (P): HA 4.039 4.039 4.328 -0.289 RESID 150 (P): CA 64.379 64.379 64.523 -0.144 RESID 150 (P): CB 31.158 31.158 31.950 -0.791 RESID 151 (T): N 108.501 108.501 108.313 0.188 RESID 151 (T): CA 63.540 63.540 63.652 -0.112 RESID 151 (T): CB 68.784 68.784 68.950 -0.166 RESID 151 (T): H 8.295 8.295 8.339 -0.044 RESID 152 (Q): N 119.655 119.655 118.782 0.873 RESID 152 (Q): HA 4.433 4.433 4.476 -0.043 RESID 152 (Q): CA 54.247 54.247 55.930 -1.683 RESID 152 (Q): CB 28.118 28.118 29.888 -1.770 RESID 153 (V): N 120.424 120.424 123.039 -2.615 RESID 153 (V): HA 4.584 4.584 4.066 0.518 RESID 153 (V): CA 62.129 62.129 62.571 -0.442 RESID 153 (V): CB 30.632 30.632 31.300 -0.668 RESID 153 (V): H 6.881 6.881 7.764 -0.883 RESID 154 (S): N 124.948 124.948 122.987 1.961 RESID 154 (S): CA 56.292 56.292 57.327 -1.035 RESID 154 (S): CB 66.028 66.028 65.664 0.364 RESID 154 (S): H 9.507 9.507 8.232 1.275 RESID 155 (S): N 114.211 114.211 116.005 -1.794 RESID 155 (S): CA 56.407 56.407 57.024 -0.617 RESID 155 (S): CB 66.880 66.880 66.232 0.648 RESID 155 (S): H 8.390 8.390 8.203 0.187 RESID 156 (S): N 114.400 114.400 118.990 -4.590 RESID 156 (S): CA 57.035 57.035 57.776 -0.741 RESID 156 (S): CB 65.136 65.136 64.872 0.264 RESID 156 (S): H 8.679 8.679 8.961 -0.282 RESID 157 (L): N 127.132 127.132 124.217 2.915 RESID 157 (L): CA 52.943 52.943 53.983 -1.040 RESID 157 (L): CB 43.606 43.606 46.112 -2.506 RESID 157 (L): H 8.623 8.623 8.459 0.164 RESID 158 (S): N 124.449 124.449 119.616 4.833 RESID 158 (S): CA 55.551 55.551 54.451 1.100 RESID 158 (S): CB 63.266 63.266 65.132 -1.866 RESID 158 (S): H 8.926 8.926 8.167 0.759 RESID 159 (P): CA 64.391 64.391 64.862 -0.472 RESID 159 (P): CB 30.274 30.274 31.843 -1.569 RESID 160 (E): N 113.862 113.862 115.198 -1.336 RESID 160 (E): HA 4.315 4.315 4.216 0.099 RESID 160 (E): CA 56.071 56.071 56.262 -0.191 RESID 160 (E): CB 28.031 28.031 28.192 -0.161 RESID 160 (E): H 7.884 7.884 8.320 -0.436 RESID 161 (G): N 108.198 108.198 109.005 -0.807 RESID 161 (G): CA 45.836 45.836 46.056 -0.220 RESID 161 (G): H 8.093 8.093 8.098 -0.005 RESID 162 (T): N 113.714 113.714 115.481 -1.767 RESID 162 (T): CA 61.051 61.051 60.969 0.082 RESID 162 (T): CB 68.924 68.924 69.704 -0.780 RESID 162 (T): H 7.436 7.436 7.437 -0.001 RESID 163 (L): N 106.660 106.660 131.939 -25.279 RESID 163 (L): CA 53.400 53.400 52.556 0.844 RESID 163 (L): CB 43.882 43.882 44.172 -0.290 RESID 163 (L): H 9.571 9.571 8.609 0.962 RESID 164 (T): N 123.931 123.931 122.265 1.666 RESID 164 (T): CA 61.246 61.246 60.623 0.623 RESID 164 (T): CB 70.034 70.034 69.446 0.588 RESID 164 (T): H 9.165 9.165 9.198 -0.033 RESID 165 (V): N 128.872 128.872 123.792 5.080 RESID 165 (V): HA 4.887 4.887 5.049 -0.162 RESID 165 (V): CA 60.037 60.037 59.443 0.594 RESID 165 (V): CB 32.397 32.397 32.720 -0.323 RESID 165 (V): H 8.892 8.892 9.327 -0.435 RESID 166 (E): N 122.017 122.017 127.779 -5.762 RESID 166 (E): HA 5.976 5.976 5.667 0.309 RESID 166 (E): CA 53.604 53.604 54.223 -0.619 RESID 166 (E): CB 34.427 34.427 32.302 2.125 RESID 166 (E): H 8.973 8.973 7.921 1.052 RESID 167 (A): N 121.099 121.099 124.590 -3.491 RESID 167 (A): CA 49.696 49.696 50.541 -0.845 RESID 167 (A): CB 21.689 21.689 21.761 -0.072 RESID 167 (A): H 9.464 9.464 8.764 0.700 RESID 168 (P): HA 4.644 4.644 5.205 -0.561 RESID 168 (P): CA 62.139 62.139 62.271 -0.132 RESID 168 (P): CB 30.564 30.564 31.281 -0.717 RESID 169 (M): N 120.747 120.747 123.055 -2.308 RESID 169 (M): CA 51.702 51.702 52.899 -1.197 RESID 169 (M): CB 31.123 31.123 32.446 -1.323 RESID 169 (M): H 7.726 7.726 7.814 -0.088 RESID 170 (P): HA 4.401 4.401 4.446 -0.045 RESID 170 (P): CA 62.148 62.148 62.626 -0.478 RESID 170 (P): CB 30.765 30.765 32.247 -1.482 RESID 171 (K): N 123.033 123.033 123.213 -0.180 RESID 171 (K): HA 4.300 4.300 4.317 -0.017 RESID 171 (K): CA 55.621 55.621 56.195 -0.574 RESID 171 (K): CB 31.856 31.856 31.825 0.031 RESID 171 (K): H 8.296 8.296 8.369 -0.073 RESID 172 (L): N 124.281 124.281 124.273 0.008 RESID 172 (L): CA 54.400 54.400 54.623 -0.223 RESID 172 (L): CB 41.389 41.389 42.517 -1.129 RESID 172 (L): H 8.262 8.262 8.482 -0.220 RESID 173 (A): N 125.260 125.260 123.155 2.105 RESID 173 (A): CA 51.903 51.903 53.260 -1.357 RESID 173 (A): CB 17.894 17.894 18.637 -0.743 RESID 173 (A): H 8.343 8.343 7.697 0.646 RESID 174 (T): N 112.925 112.925 115.587 -2.662 RESID 174 (T): CA 61.562 61.562 63.132 -1.570 RESID 174 (T): CB 69.156 69.156 67.245 1.911 RESID 174 (T): H 7.990 7.990 7.993 -0.003 RESID 175 (Q): HA 4.425 4.425 4.000 0.425 RESID 175 (Q): CA 55.430 55.430 56.787 -1.357 RESID 175 (Q): CB 28.460 28.460 28.133 0.327 N HA C CA CB H RESID 81 (L): 5.989 ----- ----- ----- -1.087 0.896 RESID 84 (G): ----- ----- ----- -0.580 ----- ----- RESID 85 (V): 4.025 ----- ----- 1.279 -2.257 0.061 RESID 86 (S): ----- ----- ----- -1.795 1.117 ----- RESID 87 (E): -2.220 ----- ----- -0.812 ----- ----- RESID 88 (I): ----- ----- ----- -2.068 -2.999 ----- RESID 89 (R): 7.522 ----- ----- -3.978 1.852 -0.093 RESID 93 (D): ----- 0.416 ----- -3.015 0.023 ----- RESID 94 (R): 2.178 0.138 ----- 0.056 1.183 -0.729 RESID 95 (W): 1.798 ----- ----- -1.514 -1.710 -0.117 RESID 96 (R): ----- -0.040 ----- 0.341 0.504 ----- RESID 97 (V): -6.999 0.071 ----- -2.772 -1.828 -0.838 RESID 98 (S): -3.251 ----- ----- -0.423 0.750 ----- RESID 99 (L): -2.769 ----- ----- -0.438 1.136 -0.002 RESID 100 (D): ----- ----- ----- -2.153 -0.893 ----- RESID 101 (V): 0.795 ----- ----- -4.922 -2.323 0.230 RESID 102 (N): -0.619 ----- ----- 2.480 1.163 -0.286 RESID 103 (H): -4.882 0.174 ----- -0.860 0.939 -0.196 RESID 104 (F): 3.857 ----- ----- 0.752 1.047 2.549 RESID 105 (A): 2.324 ----- ----- 0.615 -2.009 1.618 RESID 106 (P): ----- ----- ----- 1.454 -1.855 ----- RESID 107 (D): -8.518 ----- ----- -1.669 -1.859 -0.474 RESID 108 (E): -0.301 ----- ----- -0.898 1.103 -0.415 RESID 109 (L): -1.574 ----- ----- -1.446 -0.148 -0.779 RESID 110 (T): -7.293 ----- ----- -1.153 0.136 ----- RESID 111 (V): -2.347 0.535 ----- -0.874 0.164 -0.256 RESID 112 (K): -1.078 ----- ----- -0.403 0.146 0.697 RESID 113 (T): -1.708 ----- ----- -1.506 -0.651 -0.036 RESID 114 (K): -2.545 ----- ----- 0.069 0.519 -0.220 RESID 115 (D): 3.426 -0.007 ----- 0.291 -1.016 0.606 RESID 116 (G): -0.578 ----- ----- 0.286 ----- -0.212 RESID 117 (V): -2.059 0.464 ----- -1.714 2.291 0.531 RESID 118 (V): -3.254 0.304 ----- -0.950 0.469 ----- RESID 119 (E): 0.509 ----- ----- -0.893 -1.525 1.128 RESID 120 (I): 4.040 ----- ----- -0.111 -0.271 1.017 RESID 121 (T): 0.055 ----- ----- -1.028 1.141 -0.498 RESID 122 (G): -1.090 ----- ----- -1.615 ----- -1.467 RESID 123 (K): -1.136 ----- ----- 1.575 -2.897 0.141 RESID 124 (H): 5.446 ----- ----- -0.750 0.503 1.351 RESID 125 (E): -0.148 0.347 ----- -2.359 -1.227 ----- RESID 126 (E): -2.231 0.211 ----- -0.180 0.011 0.263 RESID 127 (R): -0.838 0.334 ----- -0.873 0.159 0.809 RESID 128 (Q): -1.262 0.001 ----- -0.535 -0.708 0.162 RESID 129 (D): 0.986 ----- ----- -0.925 -2.370 0.224 RESID 130 (E): -5.602 -0.060 ----- 0.237 -1.525 0.049 RESID 131 (H): -1.549 0.153 ----- -0.115 3.136 -0.286 RESID 132 (G): 1.306 ----- ----- 1.152 ----- -0.053 RESID 133 (Y): 2.101 ----- ----- -0.015 2.293 0.246 RESID 134 (I): -8.982 ----- ----- -2.595 2.357 0.302 RESID 135 (S): -1.014 ----- ----- -0.693 -0.015 ----- RESID 136 (R): -6.312 ----- ----- 0.321 3.089 -2.329 RESID 137 (C): 0.042 ----- ----- -0.302 12.208 1.445 RESID 138 (F): -4.281 ----- ----- 0.189 -0.489 -0.478 RESID 139 (T): -2.821 ----- ----- 1.646 1.730 -0.242 RESID 140 (R): 2.212 ----- ----- -1.927 0.028 1.525 RESID 141 (K): -1.798 0.522 ----- -1.782 0.629 -0.039 RESID 142 (Y): -6.407 ----- ----- 0.677 1.881 -0.332 RESID 143 (T): -2.241 ----- ----- -0.059 0.552 0.325 RESID 144 (L): 0.657 ----- ----- 0.406 -2.111 0.223 RESID 146 (P): ----- ----- ----- -1.508 0.177 ----- RESID 147 (G): 2.478 ----- ----- -0.998 ----- 0.586 RESID 148 (V): -2.603 0.079 ----- -1.338 -1.687 -0.756 RESID 149 (D): 4.958 ----- ----- -3.897 0.468 0.413 RESID 150 (P): ----- -0.289 ----- -0.144 -0.791 ----- RESID 151 (T): 0.188 ----- ----- -0.112 -0.166 -0.044 RESID 152 (Q): 0.873 -0.043 ----- -1.683 -1.770 ----- RESID 153 (V): -2.615 0.518 ----- -0.442 -0.668 -0.883 RESID 154 (S): 1.961 ----- ----- -1.035 0.364 1.275 RESID 155 (S): -1.794 ----- ----- -0.617 0.648 0.187 RESID 156 (S): -4.590 ----- ----- -0.741 0.264 -0.282 RESID 157 (L): 2.915 ----- ----- -1.040 -2.506 0.164 RESID 158 (S): 4.833 ----- ----- 1.100 -1.866 0.759 RESID 159 (P): ----- ----- ----- -0.472 -1.569 ----- RESID 160 (E): -1.336 0.099 ----- -0.191 -0.161 -0.436 RESID 161 (G): -0.807 ----- ----- -0.220 ----- -0.005 RESID 162 (T): -1.767 ----- ----- 0.082 -0.780 -0.001 RESID 163 (L): -25.279 ----- ----- 0.844 -0.290 0.962 RESID 164 (T): 1.666 ----- ----- 0.623 0.588 -0.033 RESID 165 (V): 5.080 -0.162 ----- 0.594 -0.323 -0.435 RESID 166 (E): -5.762 0.309 ----- -0.619 2.125 1.052 RESID 167 (A): -3.491 ----- ----- -0.845 -0.072 0.700 RESID 168 (P): ----- -0.561 ----- -0.132 -0.717 ----- RESID 169 (M): -2.308 ----- ----- -1.197 -1.323 -0.088 RESID 170 (P): ----- -0.045 ----- -0.478 -1.482 ----- RESID 171 (K): -0.180 -0.017 ----- -0.574 0.031 -0.073 RESID 172 (L): 0.008 ----- ----- -0.223 -1.129 -0.220 RESID 173 (A): 2.105 ----- ----- -1.357 -0.743 0.646 RESID 174 (T): -2.662 ----- ----- -1.570 1.911 -0.003 RESID 175 (Q): ----- 0.425 ----- -1.357 0.327 ----- DATA CS_STAT_INFO N RMS: 4.509 ppm Count: 76 Average Difference: 1.034 +/- 4.418 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 32 Average Difference: -0.201 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 89 Average Difference: 0.680 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.927 ppm Count: 83 Average Difference: 0.002 +/- 1.939 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 69 Average Difference: -0.138 +/- 0.747 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 57.054 -2.018 RESID 80 (Q): CB 28.313 28.313 26.423 1.890 RESID 81 (L): N 125.126 125.126 112.435 12.691 RESID 81 (L): CB 41.212 41.212 42.511 -1.299 RESID 81 (L): H 8.563 8.563 8.563 -0.000 RESID 84 (G): CA 44.806 44.806 45.664 -0.858 RESID 85 (V): N 120.010 120.010 118.809 1.201 RESID 85 (V): CA 62.182 62.182 63.923 -1.742 RESID 85 (V): CB 31.766 31.766 31.453 0.313 RESID 85 (V): H 7.975 7.975 7.590 0.385 RESID 86 (S): CA 57.128 57.128 58.218 -1.089 RESID 86 (S): CB 63.886 63.886 62.765 1.121 RESID 87 (E): N 124.764 124.764 122.730 2.034 RESID 87 (E): CA 55.702 55.702 55.322 0.380 RESID 88 (I): CA 59.909 59.909 63.063 -3.154 RESID 88 (I): CB 35.909 35.909 37.167 -1.258 RESID 89 (R): N 126.800 126.800 121.093 5.707 RESID 89 (R): CA 54.024 54.024 55.707 -1.683 RESID 89 (R): CB 30.285 30.285 31.510 -1.225 RESID 89 (R): H 8.231 8.231 8.284 -0.053 RESID 93 (D): HA 4.745 4.745 4.469 0.276 RESID 93 (D): CA 53.541 53.541 55.300 -1.759 RESID 93 (D): CB 41.335 41.335 41.338 -0.003 RESID 94 (R): N 121.910 121.910 119.547 2.363 RESID 94 (R): HA 4.823 4.823 4.651 0.172 RESID 94 (R): CA 54.982 54.982 54.890 0.092 RESID 94 (R): CB 32.387 32.387 31.136 1.251 RESID 94 (R): H 7.811 7.811 8.162 -0.351 RESID 95 (W): N 129.134 129.134 125.748 3.386 RESID 95 (W): CA 55.731 55.731 57.026 -1.294 RESID 95 (W): CB 29.371 29.371 32.121 -2.750 RESID 95 (W): H 9.067 9.067 9.182 -0.115 RESID 96 (R): HA 5.022 5.022 5.131 -0.109 RESID 96 (R): CA 55.252 55.252 55.073 0.179 RESID 96 (R): CB 32.455 32.455 31.870 0.585 RESID 97 (V): N 119.924 119.924 126.984 -7.060 RESID 97 (V): HA 4.474 4.474 4.616 -0.142 RESID 97 (V): CA 58.208 58.208 60.229 -2.021 RESID 97 (V): CB 34.114 34.114 36.181 -2.067 RESID 97 (V): H 8.316 8.316 9.159 -0.843 RESID 98 (S): N 116.475 116.475 116.134 0.341 RESID 98 (S): CA 56.851 56.851 57.294 -0.443 RESID 98 (S): CB 66.291 66.291 65.962 0.329 RESID 99 (L): N 122.870 122.870 123.366 -0.496 RESID 99 (L): CA 53.560 53.560 54.567 -1.007 RESID 99 (L): CB 44.394 44.394 44.211 0.183 RESID 99 (L): H 9.161 9.161 9.042 0.119 RESID 100 (D): CA 53.766 53.766 55.122 -1.356 RESID 100 (D): CB 39.856 39.856 40.547 -0.691 RESID 101 (V): N 121.612 121.612 119.613 1.999 RESID 101 (V): CA 58.728 58.728 63.259 -4.531 RESID 101 (V): CB 30.010 30.010 32.203 -2.193 RESID 101 (V): H 8.484 8.484 8.354 0.130 RESID 102 (N): N 118.997 118.997 118.575 0.422 RESID 102 (N): CA 56.518 56.518 54.404 2.114 RESID 102 (N): CB 38.488 38.488 36.908 1.579 RESID 102 (N): H 8.010 8.010 8.443 -0.433 RESID 103 (H): N 114.123 114.123 119.809 -5.686 RESID 103 (H): HA 4.290 4.290 4.156 0.134 RESID 103 (H): CA 57.386 57.386 57.993 -0.607 RESID 103 (H): CB 29.639 29.639 29.444 0.195 RESID 103 (H): H 7.817 7.817 8.120 -0.303 RESID 104 (F): N 117.452 117.452 113.068 4.384 RESID 104 (F): CA 57.411 57.411 57.595 -0.184 RESID 104 (F): CB 40.120 40.120 39.425 0.695 RESID 104 (F): H 8.315 8.315 6.747 1.568 RESID 105 (A): N 126.820 126.820 123.282 3.538 RESID 105 (A): CA 49.383 49.383 48.599 0.784 RESID 105 (A): CB 17.252 17.252 19.375 -2.123 RESID 105 (A): H 9.290 9.290 6.969 2.321 RESID 106 (P): CA 65.904 65.904 64.445 1.460 RESID 106 (P): CB 30.445 30.445 32.567 -2.122 RESID 107 (D): N 110.250 110.250 119.562 -9.312 RESID 107 (D): CA 53.849 53.849 56.285 -2.436 RESID 107 (D): CB 38.993 38.993 40.891 -1.898 RESID 107 (D): H 8.122 8.122 8.632 -0.510 RESID 108 (E): N 120.254 120.254 120.847 -0.593 RESID 108 (E): CA 55.584 55.584 56.025 -0.441 RESID 108 (E): CB 28.838 28.838 28.044 0.794 RESID 108 (E): H 8.164 8.164 8.525 -0.361 RESID 109 (L): N 120.135 120.135 120.806 -0.671 RESID 109 (L): CA 52.717 52.717 53.439 -0.722 RESID 109 (L): CB 45.419 45.419 45.901 -0.482 RESID 109 (L): H 7.113 7.113 7.538 -0.425 RESID 110 (T): N 115.508 115.508 120.264 -4.756 RESID 110 (T): CA 60.148 60.148 61.093 -0.945 RESID 110 (T): CB 71.203 71.203 70.613 0.590 RESID 111 (V): N 124.271 124.271 126.956 -2.685 RESID 111 (V): HA 4.824 4.824 4.332 0.492 RESID 111 (V): CA 61.069 61.069 61.026 0.042 RESID 111 (V): CB 32.613 32.613 31.865 0.748 RESID 111 (V): H 8.448 8.448 8.688 -0.240 RESID 112 (K): N 127.684 127.684 128.787 -1.103 RESID 112 (K): CA 54.406 54.406 54.826 -0.420 RESID 112 (K): CB 35.342 35.342 35.069 0.273 RESID 112 (K): H 9.060 9.060 8.360 0.700 RESID 113 (T): N 118.383 118.383 119.095 -0.712 RESID 113 (T): CA 60.487 60.487 62.101 -1.614 RESID 113 (T): CB 68.992 68.992 69.898 -0.906 RESID 113 (T): H 8.536 8.536 8.594 -0.058 RESID 114 (K): N 125.354 125.354 127.014 -1.660 RESID 114 (K): CA 55.481 55.481 54.670 0.811 RESID 114 (K): CB 33.686 33.686 33.500 0.186 RESID 114 (K): H 8.650 8.650 9.210 -0.560 RESID 115 (D): N 124.373 124.373 127.420 -3.047 RESID 115 (D): HA 4.373 4.373 4.341 0.032 RESID 115 (D): CA 55.485 55.485 55.784 -0.299 RESID 115 (D): CB 39.176 39.176 40.168 -0.992 RESID 115 (D): H 9.018 9.018 9.164 -0.146 RESID 116 (G): N 105.265 105.265 106.604 -1.339 RESID 116 (G): CA 45.343 45.343 45.118 0.225 RESID 116 (G): H 8.677 8.677 8.778 -0.101 RESID 117 (V): N 120.174 120.174 123.074 -2.900 RESID 117 (V): HA 5.008 5.008 4.720 0.288 RESID 117 (V): CA 59.834 59.834 62.064 -2.230 RESID 117 (V): CB 34.800 34.800 31.942 2.858 RESID 117 (V): H 7.790 7.790 8.149 -0.359 RESID 118 (V): N 125.349 125.349 129.362 -4.013 RESID 118 (V): HA 4.676 4.676 4.407 0.269 RESID 118 (V): CA 60.349 60.349 62.154 -1.805 RESID 118 (V): CB 32.602 32.602 33.348 -0.746 RESID 119 (E): N 128.922 128.922 127.906 1.016 RESID 119 (E): CA 53.883 53.883 54.736 -0.853 RESID 119 (E): CB 32.066 32.066 33.475 -1.409 RESID 119 (E): H 9.417 9.417 8.441 0.976 RESID 120 (I): N 129.583 129.583 125.309 4.274 RESID 120 (I): CA 59.681 59.681 59.957 -0.276 RESID 120 (I): CB 40.042 40.042 40.319 -0.277 RESID 120 (I): H 9.616 9.616 8.381 1.235 RESID 121 (T): N 121.955 121.955 121.887 0.068 RESID 121 (T): CA 59.950 59.950 60.889 -0.939 RESID 121 (T): CB 70.943 70.943 70.141 0.802 RESID 121 (T): H 8.686 8.686 8.980 -0.294 RESID 122 (G): N 111.809 111.809 112.642 -0.833 RESID 122 (G): CA 43.346 43.346 44.978 -1.632 RESID 122 (G): H 6.961 6.961 8.415 -1.454 RESID 123 (K): N 122.817 122.817 125.230 -2.413 RESID 123 (K): CA 56.015 56.015 54.273 1.742 RESID 123 (K): CB 33.748 33.748 35.984 -2.236 RESID 123 (K): H 8.041 8.041 8.041 0.000 RESID 124 (H): N 122.330 122.330 122.276 0.054 RESID 124 (H): CA 53.525 53.525 55.343 -1.818 RESID 124 (H): CB 32.205 32.205 33.301 -1.097 RESID 124 (H): H 9.090 9.090 8.313 0.777 RESID 125 (E): N 122.817 122.817 121.093 1.724 RESID 125 (E): HA 4.418 4.418 4.200 0.218 RESID 125 (E): CA 54.377 54.377 55.568 -1.191 RESID 125 (E): CB 29.304 29.304 30.721 -1.417 RESID 126 (E): N 118.410 118.410 120.561 -2.151 RESID 126 (E): HA 4.155 4.155 4.084 0.071 RESID 126 (E): CA 57.815 57.815 57.740 0.075 RESID 126 (E): CB 29.373 29.373 29.297 0.076 RESID 126 (E): H 8.800 8.800 8.690 0.111 RESID 127 (R): N 124.867 124.867 126.742 -1.875 RESID 127 (R): HA 4.880 4.880 4.612 0.268 RESID 127 (R): CA 53.544 53.544 54.905 -1.361 RESID 127 (R): CB 32.379 32.379 31.994 0.385 RESID 127 (R): H 8.921 8.921 8.670 0.251 RESID 128 (Q): N 122.883 122.883 124.395 -1.512 RESID 128 (Q): HA 4.503 4.503 4.668 -0.166 RESID 128 (Q): CA 55.175 55.175 55.177 -0.002 RESID 128 (Q): CB 28.933 28.933 30.438 -1.505 RESID 128 (Q): H 8.758 8.758 8.635 0.123 RESID 129 (D): N 128.171 128.171 126.267 1.904 RESID 129 (D): CA 51.655 51.655 53.328 -1.673 RESID 129 (D): CB 41.155 41.155 43.136 -1.981 RESID 129 (D): H 8.892 8.892 8.314 0.578 RESID 130 (E): N 114.822 114.822 118.257 -3.435 RESID 130 (E): HA 3.947 3.947 3.947 -0.000 RESID 130 (E): CA 58.201 58.201 58.321 -0.120 RESID 130 (E): CB 28.013 28.013 29.476 -1.463 RESID 130 (E): H 8.799 8.799 8.568 0.231 RESID 131 (H): N 115.145 115.145 114.565 0.580 RESID 131 (H): HA 4.980 4.980 4.773 0.207 RESID 131 (H): CA 55.377 55.377 56.533 -1.156 RESID 131 (H): CB 32.300 32.300 31.858 0.442 RESID 131 (H): H 7.794 7.794 8.740 -0.946 RESID 132 (G): N 108.839 108.839 106.379 2.460 RESID 132 (G): CA 45.750 45.750 45.233 0.517 RESID 132 (G): H 7.516 7.516 8.522 -1.006 RESID 133 (Y): N 122.032 122.032 119.153 2.879 RESID 133 (Y): CA 56.072 56.072 56.184 -0.112 RESID 133 (Y): CB 41.340 41.340 40.631 0.709 RESID 133 (Y): H 8.355 8.355 7.961 0.394 RESID 134 (I): N 118.356 118.356 121.318 -2.962 RESID 134 (I): CA 57.630 57.630 60.219 -2.589 RESID 134 (I): CB 41.527 41.527 41.457 0.070 RESID 134 (I): H 8.949 8.949 9.337 -0.388 RESID 135 (S): N 123.022 123.022 121.928 1.094 RESID 135 (S): CA 56.890 56.890 57.868 -0.978 RESID 135 (S): CB 65.803 65.803 64.344 1.460 RESID 136 (R): N 114.983 114.983 123.139 -8.156 RESID 136 (R): CA 55.300 55.300 54.657 0.643 RESID 136 (R): CB 36.804 36.804 33.131 3.673 RESID 136 (R): H 5.916 5.916 8.326 -2.410 RESID 137 (C): N 117.966 117.966 117.053 0.913 RESID 137 (C): CA 55.918 55.918 56.981 -1.063 RESID 137 (C): CB 41.577 41.577 28.928 12.649 RESID 137 (C): H 9.616 9.616 8.325 1.291 RESID 138 (F): N 120.959 120.959 123.895 -2.936 RESID 138 (F): CA 57.921 57.921 57.785 0.136 RESID 138 (F): CB 40.796 40.796 42.176 -1.380 RESID 138 (F): H 9.306 9.306 9.635 -0.329 RESID 139 (T): N 115.870 115.870 117.987 -2.117 RESID 139 (T): CA 62.202 62.202 60.583 1.619 RESID 139 (T): CB 71.765 71.765 70.248 1.517 RESID 139 (T): H 8.336 8.336 8.512 -0.176 RESID 140 (R): N 129.223 129.223 127.208 2.015 RESID 140 (R): CA 53.286 53.286 54.961 -1.675 RESID 140 (R): CB 32.505 32.505 31.376 1.129 RESID 140 (R): H 9.858 9.858 8.330 1.528 RESID 141 (K): N 123.968 123.968 126.298 -2.330 RESID 141 (K): HA 5.677 5.677 4.885 0.792 RESID 141 (K): CA 53.931 53.931 55.916 -1.985 RESID 141 (K): CB 35.675 35.675 34.040 1.635 RESID 141 (K): H 8.788 8.788 8.856 -0.068 RESID 142 (Y): N 121.120 121.120 128.511 -7.391 RESID 142 (Y): CA 55.983 55.983 55.005 0.978 RESID 142 (Y): CB 41.189 41.189 38.926 2.263 RESID 142 (Y): H 9.335 9.335 9.731 -0.396 RESID 143 (T): N 119.260 119.260 121.166 -1.906 RESID 143 (T): CA 62.091 62.091 62.566 -0.475 RESID 143 (T): CB 68.728 68.728 68.405 0.323 RESID 143 (T): H 8.907 8.907 8.583 0.324 RESID 144 (L): N 128.655 128.655 127.838 0.817 RESID 144 (L): CA 52.057 52.057 51.787 0.270 RESID 144 (L): CB 40.611 40.611 43.029 -2.418 RESID 144 (L): H 8.190 8.190 7.952 0.238 RESID 146 (P): CA 62.697 62.697 64.208 -1.511 RESID 146 (P): CB 30.337 30.337 30.153 0.184 RESID 147 (G): N 109.243 109.243 106.714 2.529 RESID 147 (G): CA 44.659 44.659 45.552 -0.893 RESID 147 (G): H 8.473 8.473 7.911 0.562 RESID 148 (V): N 120.323 120.323 123.039 -2.716 RESID 148 (V): HA 3.867 3.867 3.738 0.129 RESID 148 (V): CA 62.132 62.132 62.981 -0.849 RESID 148 (V): CB 30.798 30.798 32.594 -1.796 RESID 148 (V): H 7.020 7.020 7.773 -0.753 RESID 149 (D): N 130.411 130.411 123.306 7.105 RESID 149 (D): CA 49.931 49.931 53.766 -3.835 RESID 149 (D): CB 40.925 40.925 40.625 0.300 RESID 149 (D): H 8.798 8.798 8.386 0.412 RESID 150 (P): HA 4.039 4.039 4.366 -0.327 RESID 150 (P): CA 64.379 64.379 64.315 0.064 RESID 150 (P): CB 31.158 31.158 31.948 -0.790 RESID 151 (T): N 108.501 108.501 108.259 0.242 RESID 151 (T): CA 63.540 63.540 63.353 0.187 RESID 151 (T): CB 68.784 68.784 68.740 0.044 RESID 151 (T): H 8.295 8.295 8.307 -0.012 RESID 152 (Q): N 119.655 119.655 118.847 0.808 RESID 152 (Q): HA 4.433 4.433 4.500 -0.067 RESID 152 (Q): CA 54.247 54.247 55.607 -1.360 RESID 152 (Q): CB 28.118 28.118 30.618 -2.500 RESID 153 (V): N 120.424 120.424 121.978 -1.554 RESID 153 (V): HA 4.584 4.584 3.966 0.618 RESID 153 (V): CA 62.129 62.129 63.567 -1.438 RESID 153 (V): CB 30.632 30.632 31.768 -1.136 RESID 153 (V): H 6.881 6.881 7.700 -0.819 RESID 154 (S): N 124.948 124.948 125.229 -0.281 RESID 154 (S): CA 56.292 56.292 56.975 -0.683 RESID 154 (S): CB 66.028 66.028 65.008 1.020 RESID 154 (S): H 9.507 9.507 8.483 1.024 RESID 155 (S): N 114.211 114.211 115.006 -0.795 RESID 155 (S): CA 56.407 56.407 57.510 -1.103 RESID 155 (S): CB 66.880 66.880 66.148 0.732 RESID 155 (S): H 8.390 8.390 8.117 0.273 RESID 156 (S): N 114.400 114.400 120.099 -5.699 RESID 156 (S): CA 57.035 57.035 57.634 -0.599 RESID 156 (S): CB 65.136 65.136 65.012 0.124 RESID 156 (S): H 8.679 8.679 8.994 -0.315 RESID 157 (L): N 127.132 127.132 126.113 1.019 RESID 157 (L): CA 52.943 52.943 53.628 -0.685 RESID 157 (L): CB 43.606 43.606 45.270 -1.664 RESID 157 (L): H 8.623 8.623 8.490 0.133 RESID 158 (S): N 124.449 124.449 120.409 4.040 RESID 158 (S): CA 55.551 55.551 54.649 0.902 RESID 158 (S): CB 63.266 63.266 64.993 -1.727 RESID 158 (S): H 8.926 8.926 8.292 0.634 RESID 159 (P): CA 64.391 64.391 64.717 -0.326 RESID 159 (P): CB 30.274 30.274 31.825 -1.551 RESID 160 (E): N 113.862 113.862 114.911 -1.049 RESID 160 (E): HA 4.315 4.315 4.106 0.209 RESID 160 (E): CA 56.071 56.071 55.741 0.330 RESID 160 (E): CB 28.031 28.031 28.405 -0.374 RESID 160 (E): H 7.884 7.884 8.076 -0.192 RESID 161 (G): N 108.198 108.198 108.783 -0.585 RESID 161 (G): CA 45.836 45.836 45.820 0.016 RESID 161 (G): H 8.093 8.093 8.408 -0.315 RESID 162 (T): N 113.714 113.714 115.799 -2.085 RESID 162 (T): CA 61.051 61.051 60.743 0.308 RESID 162 (T): CB 68.924 68.924 69.204 -0.280 RESID 162 (T): H 7.436 7.436 7.401 0.035 RESID 163 (L): N 106.660 106.660 131.923 -25.263 RESID 163 (L): CA 53.400 53.400 52.254 1.146 RESID 163 (L): CB 43.882 43.882 43.843 0.039 RESID 163 (L): H 9.571 9.571 8.410 1.161 RESID 164 (T): N 123.931 123.931 121.958 1.973 RESID 164 (T): CA 61.246 61.246 60.222 1.024 RESID 164 (T): CB 70.034 70.034 69.719 0.315 RESID 164 (T): H 9.165 9.165 9.300 -0.135 RESID 165 (V): N 128.872 128.872 121.643 7.229 RESID 165 (V): HA 4.887 4.887 4.952 -0.065 RESID 165 (V): CA 60.037 60.037 59.400 0.637 RESID 165 (V): CB 32.397 32.397 32.687 -0.290 RESID 165 (V): H 8.892 8.892 9.234 -0.342 RESID 166 (E): N 122.017 122.017 127.378 -5.361 RESID 166 (E): HA 5.976 5.976 5.661 0.315 RESID 166 (E): CA 53.604 53.604 54.315 -0.711 RESID 166 (E): CB 34.427 34.427 31.602 2.825 RESID 166 (E): H 8.973 8.973 8.569 0.404 RESID 167 (A): N 121.099 121.099 125.321 -4.222 RESID 167 (A): CA 49.696 49.696 50.389 -0.693 RESID 167 (A): CB 21.689 21.689 21.890 -0.201 RESID 167 (A): H 9.464 9.464 9.109 0.355 RESID 168 (P): HA 4.644 4.644 4.974 -0.330 RESID 168 (P): CA 62.139 62.139 62.489 -0.350 RESID 168 (P): CB 30.564 30.564 30.983 -0.419 RESID 169 (M): N 120.747 120.747 122.416 -1.669 RESID 169 (M): CA 51.702 51.702 52.485 -0.783 RESID 169 (M): CB 31.123 31.123 32.549 -1.426 RESID 169 (M): H 7.726 7.726 7.750 -0.024 RESID 170 (P): HA 4.401 4.401 4.439 -0.038 RESID 170 (P): CA 62.148 62.148 62.529 -0.381 RESID 170 (P): CB 30.765 30.765 32.214 -1.448 RESID 171 (K): N 123.033 123.033 125.451 -2.418 RESID 171 (K): HA 4.300 4.300 4.298 0.002 RESID 171 (K): CA 55.621 55.621 55.490 0.131 RESID 171 (K): CB 31.856 31.856 31.939 -0.083 RESID 171 (K): H 8.296 8.296 8.515 -0.219 RESID 172 (L): N 124.281 124.281 127.059 -2.778 RESID 172 (L): CA 54.400 54.400 53.915 0.485 RESID 172 (L): CB 41.389 41.389 39.989 1.399 RESID 172 (L): H 8.262 8.262 8.122 0.140 RESID 173 (A): N 125.260 125.260 123.724 1.536 RESID 173 (A): CA 51.903 51.903 52.784 -0.881 RESID 173 (A): CB 17.894 17.894 18.215 -0.321 RESID 173 (A): H 8.343 8.343 8.756 -0.413 RESID 174 (T): N 112.925 112.925 113.523 -0.598 RESID 174 (T): CA 61.562 61.562 63.264 -1.702 RESID 174 (T): CB 69.156 69.156 68.865 0.291 RESID 174 (T): H 7.990 7.990 8.493 -0.503 RESID 175 (Q): HA 4.425 4.425 4.668 -0.243 RESID 175 (Q): CA 55.430 55.430 55.158 0.272 RESID 175 (Q): CB 28.460 28.460 29.602 -1.142 N HA C CA CB H RESID 81 (L): 12.691 ----- ----- ----- -1.299 -0.000 RESID 84 (G): ----- ----- ----- -0.858 ----- ----- RESID 85 (V): 1.201 ----- ----- -1.742 0.313 0.385 RESID 86 (S): ----- ----- ----- -1.089 1.121 ----- RESID 87 (E): 2.034 ----- ----- 0.380 ----- ----- RESID 88 (I): ----- ----- ----- -3.154 -1.258 ----- RESID 89 (R): 5.707 ----- ----- -1.683 -1.225 -0.053 RESID 93 (D): ----- 0.276 ----- -1.759 -0.003 ----- RESID 94 (R): 2.363 0.172 ----- 0.092 1.251 -0.351 RESID 95 (W): 3.386 ----- ----- -1.294 -2.750 -0.115 RESID 96 (R): ----- -0.109 ----- 0.179 0.585 ----- RESID 97 (V): -7.060 -0.142 ----- -2.021 -2.067 -0.843 RESID 98 (S): 0.341 ----- ----- -0.443 0.329 ----- RESID 99 (L): -0.496 ----- ----- -1.007 0.183 0.119 RESID 100 (D): ----- ----- ----- -1.356 -0.691 ----- RESID 101 (V): 1.999 ----- ----- -4.531 -2.193 0.130 RESID 102 (N): 0.422 ----- ----- 2.114 1.579 -0.433 RESID 103 (H): -5.686 0.134 ----- -0.607 0.195 -0.303 RESID 104 (F): 4.384 ----- ----- -0.184 0.695 1.568 RESID 105 (A): 3.538 ----- ----- 0.784 -2.123 2.321 RESID 106 (P): ----- ----- ----- 1.460 -2.122 ----- RESID 107 (D): -9.312 ----- ----- -2.436 -1.898 -0.510 RESID 108 (E): -0.593 ----- ----- -0.441 0.794 -0.361 RESID 109 (L): -0.671 ----- ----- -0.722 -0.482 -0.425 RESID 110 (T): -4.756 ----- ----- -0.945 0.590 ----- RESID 111 (V): -2.685 0.492 ----- 0.042 0.748 -0.240 RESID 112 (K): -1.103 ----- ----- -0.420 0.273 0.700 RESID 113 (T): -0.712 ----- ----- -1.614 -0.906 -0.058 RESID 114 (K): -1.660 ----- ----- 0.811 0.186 -0.560 RESID 115 (D): -3.047 0.032 ----- -0.299 -0.992 -0.146 RESID 116 (G): -1.339 ----- ----- 0.225 ----- -0.101 RESID 117 (V): -2.900 0.288 ----- -2.230 2.858 -0.359 RESID 118 (V): -4.013 0.269 ----- -1.805 -0.746 ----- RESID 119 (E): 1.016 ----- ----- -0.853 -1.409 0.976 RESID 120 (I): 4.274 ----- ----- -0.276 -0.277 1.235 RESID 121 (T): 0.068 ----- ----- -0.939 0.802 -0.294 RESID 122 (G): -0.833 ----- ----- -1.632 ----- -1.454 RESID 123 (K): -2.413 ----- ----- 1.742 -2.236 0.000 RESID 124 (H): 0.054 ----- ----- -1.818 -1.097 0.777 RESID 125 (E): 1.724 0.218 ----- -1.191 -1.417 ----- RESID 126 (E): -2.151 0.071 ----- 0.075 0.076 0.111 RESID 127 (R): -1.875 0.268 ----- -1.361 0.385 0.251 RESID 128 (Q): -1.512 -0.166 ----- -0.002 -1.505 0.123 RESID 129 (D): 1.904 ----- ----- -1.673 -1.981 0.578 RESID 130 (E): -3.435 -0.000 ----- -0.120 -1.463 0.231 RESID 131 (H): 0.580 0.207 ----- -1.156 0.442 -0.946 RESID 132 (G): 2.460 ----- ----- 0.517 ----- -1.006 RESID 133 (Y): 2.879 ----- ----- -0.112 0.709 0.394 RESID 134 (I): -2.962 ----- ----- -2.589 0.070 -0.388 RESID 135 (S): 1.094 ----- ----- -0.978 1.460 ----- RESID 136 (R): -8.156 ----- ----- 0.643 3.673 -2.410 RESID 137 (C): 0.913 ----- ----- -1.063 12.649 1.291 RESID 138 (F): -2.936 ----- ----- 0.136 -1.380 -0.329 RESID 139 (T): -2.117 ----- ----- 1.619 1.517 -0.176 RESID 140 (R): 2.015 ----- ----- -1.675 1.129 1.528 RESID 141 (K): -2.330 0.792 ----- -1.985 1.635 -0.068 RESID 142 (Y): -7.391 ----- ----- 0.978 2.263 -0.396 RESID 143 (T): -1.906 ----- ----- -0.475 0.323 0.324 RESID 144 (L): 0.817 ----- ----- 0.270 -2.418 0.238 RESID 146 (P): ----- ----- ----- -1.511 0.184 ----- RESID 147 (G): 2.529 ----- ----- -0.893 ----- 0.562 RESID 148 (V): -2.716 0.129 ----- -0.849 -1.796 -0.753 RESID 149 (D): 7.105 ----- ----- -3.835 0.300 0.412 RESID 150 (P): ----- -0.327 ----- 0.064 -0.790 ----- RESID 151 (T): 0.242 ----- ----- 0.187 0.044 -0.012 RESID 152 (Q): 0.808 -0.067 ----- -1.360 -2.500 ----- RESID 153 (V): -1.554 0.618 ----- -1.438 -1.136 -0.819 RESID 154 (S): -0.281 ----- ----- -0.683 1.020 1.024 RESID 155 (S): -0.795 ----- ----- -1.103 0.732 0.273 RESID 156 (S): -5.699 ----- ----- -0.599 0.124 -0.315 RESID 157 (L): 1.019 ----- ----- -0.685 -1.664 0.133 RESID 158 (S): 4.040 ----- ----- 0.902 -1.727 0.634 RESID 159 (P): ----- ----- ----- -0.326 -1.551 ----- RESID 160 (E): -1.049 0.209 ----- 0.330 -0.374 -0.192 RESID 161 (G): -0.585 ----- ----- 0.016 ----- -0.315 RESID 162 (T): -2.085 ----- ----- 0.308 -0.280 0.035 RESID 163 (L): -25.263 ----- ----- 1.146 0.039 1.161 RESID 164 (T): 1.973 ----- ----- 1.024 0.315 -0.135 RESID 165 (V): 7.229 -0.065 ----- 0.637 -0.290 -0.342 RESID 166 (E): -5.361 0.315 ----- -0.711 2.825 0.404 RESID 167 (A): -4.222 ----- ----- -0.693 -0.201 0.355 RESID 168 (P): ----- -0.330 ----- -0.350 -0.419 ----- RESID 169 (M): -1.669 ----- ----- -0.783 -1.426 -0.024 RESID 170 (P): ----- -0.038 ----- -0.381 -1.448 ----- RESID 171 (K): -2.418 0.002 ----- 0.131 -0.083 -0.219 RESID 172 (L): -2.778 ----- ----- 0.485 1.399 0.140 RESID 173 (A): 1.536 ----- ----- -0.881 -0.321 -0.413 RESID 174 (T): -0.598 ----- ----- -1.702 0.291 -0.503 RESID 175 (Q): ----- -0.243 ----- 0.272 -1.142 ----- DATA CS_STAT_INFO N RMS: 4.594 ppm Count: 76 Average Difference: 0.773 +/- 4.559 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 32 Average Difference: -0.163 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 89 Average Difference: 0.627 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.930 ppm Count: 83 Average Difference: 0.061 +/- 1.941 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 69 Average Difference: -0.030 +/- 0.714 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 56.221 -1.185 RESID 80 (Q): CB 28.313 28.313 29.192 -0.878 RESID 81 (L): N 125.126 125.126 118.471 6.655 RESID 81 (L): CB 41.212 41.212 42.558 -1.346 RESID 81 (L): H 8.563 8.563 8.032 0.531 RESID 84 (G): CA 44.806 44.806 44.755 0.051 RESID 85 (V): N 120.010 120.010 117.550 2.460 RESID 85 (V): CA 62.182 62.182 60.553 1.629 RESID 85 (V): CB 31.766 31.766 32.543 -0.777 RESID 85 (V): H 7.975 7.975 7.436 0.539 RESID 86 (S): CA 57.128 57.128 58.267 -1.139 RESID 86 (S): CB 63.886 63.886 62.668 1.218 RESID 87 (E): N 124.764 124.764 125.186 -0.422 RESID 87 (E): CA 55.702 55.702 57.566 -1.864 RESID 88 (I): CA 59.909 59.909 60.846 -0.938 RESID 88 (I): CB 35.909 35.909 38.381 -2.472 RESID 89 (R): N 126.800 126.800 122.238 4.562 RESID 89 (R): CA 54.024 54.024 56.365 -2.341 RESID 89 (R): CB 30.285 30.285 27.813 2.472 RESID 89 (R): H 8.231 8.231 8.691 -0.460 RESID 93 (D): HA 4.745 4.745 4.874 -0.129 RESID 93 (D): CA 53.541 53.541 53.529 0.012 RESID 93 (D): CB 41.335 41.335 43.027 -1.692 RESID 94 (R): N 121.910 121.910 118.726 3.184 RESID 94 (R): HA 4.823 4.823 4.678 0.145 RESID 94 (R): CA 54.982 54.982 55.081 -0.099 RESID 94 (R): CB 32.387 32.387 30.156 2.231 RESID 94 (R): H 7.811 7.811 8.548 -0.737 RESID 95 (W): N 129.134 129.134 126.277 2.857 RESID 95 (W): CA 55.731 55.731 57.622 -1.891 RESID 95 (W): CB 29.371 29.371 31.022 -1.651 RESID 95 (W): H 9.067 9.067 8.924 0.143 RESID 96 (R): HA 5.022 5.022 4.981 0.041 RESID 96 (R): CA 55.252 55.252 55.094 0.158 RESID 96 (R): CB 32.455 32.455 32.340 0.115 RESID 97 (V): N 119.924 119.924 126.898 -6.974 RESID 97 (V): HA 4.474 4.474 4.442 0.032 RESID 97 (V): CA 58.208 58.208 60.590 -2.382 RESID 97 (V): CB 34.114 34.114 35.836 -1.722 RESID 97 (V): H 8.316 8.316 8.961 -0.645 RESID 98 (S): N 116.475 116.475 119.775 -3.300 RESID 98 (S): CA 56.851 56.851 57.629 -0.778 RESID 98 (S): CB 66.291 66.291 64.889 1.402 RESID 99 (L): N 122.870 122.870 127.592 -4.722 RESID 99 (L): CA 53.560 53.560 54.072 -0.511 RESID 99 (L): CB 44.394 44.394 41.548 2.846 RESID 99 (L): H 9.161 9.161 9.294 -0.133 RESID 100 (D): CA 53.766 53.766 56.024 -2.258 RESID 100 (D): CB 39.856 39.856 40.371 -0.515 RESID 101 (V): N 121.612 121.612 120.471 1.141 RESID 101 (V): CA 58.728 58.728 63.187 -4.459 RESID 101 (V): CB 30.010 30.010 33.017 -3.007 RESID 101 (V): H 8.484 8.484 7.728 0.756 RESID 102 (N): N 118.997 118.997 117.994 1.003 RESID 102 (N): CA 56.518 56.518 54.515 2.003 RESID 102 (N): CB 38.488 38.488 37.608 0.879 RESID 102 (N): H 8.010 8.010 8.212 -0.202 RESID 103 (H): N 114.123 114.123 121.423 -7.300 RESID 103 (H): HA 4.290 4.290 4.026 0.264 RESID 103 (H): CA 57.386 57.386 58.891 -1.505 RESID 103 (H): CB 29.639 29.639 28.995 0.644 RESID 103 (H): H 7.817 7.817 7.837 -0.020 RESID 104 (F): N 117.452 117.452 113.744 3.708 RESID 104 (F): CA 57.411 57.411 57.541 -0.130 RESID 104 (F): CB 40.120 40.120 38.709 1.411 RESID 104 (F): H 8.315 8.315 6.221 2.094 RESID 105 (A): N 126.820 126.820 121.710 5.110 RESID 105 (A): CA 49.383 49.383 49.374 0.009 RESID 105 (A): CB 17.252 17.252 19.864 -2.612 RESID 105 (A): H 9.290 9.290 8.025 1.265 RESID 106 (P): CA 65.904 65.904 63.876 2.028 RESID 106 (P): CB 30.445 30.445 32.440 -1.995 RESID 107 (D): N 110.250 110.250 119.808 -9.558 RESID 107 (D): CA 53.849 53.849 55.527 -1.678 RESID 107 (D): CB 38.993 38.993 40.971 -1.978 RESID 107 (D): H 8.122 8.122 8.432 -0.310 RESID 108 (E): N 120.254 120.254 120.808 -0.554 RESID 108 (E): CA 55.584 55.584 56.079 -0.495 RESID 108 (E): CB 28.838 28.838 28.105 0.733 RESID 108 (E): H 8.164 8.164 8.498 -0.334 RESID 109 (L): N 120.135 120.135 121.706 -1.571 RESID 109 (L): CA 52.717 52.717 53.676 -0.959 RESID 109 (L): CB 45.419 45.419 46.154 -0.736 RESID 109 (L): H 7.113 7.113 7.492 -0.379 RESID 110 (T): N 115.508 115.508 120.904 -5.396 RESID 110 (T): CA 60.148 60.148 60.794 -0.646 RESID 110 (T): CB 71.203 71.203 70.898 0.305 RESID 111 (V): N 124.271 124.271 126.851 -2.580 RESID 111 (V): HA 4.824 4.824 4.288 0.536 RESID 111 (V): CA 61.069 61.069 62.136 -1.067 RESID 111 (V): CB 32.613 32.613 32.261 0.352 RESID 111 (V): H 8.448 8.448 8.701 -0.253 RESID 112 (K): N 127.684 127.684 129.760 -2.076 RESID 112 (K): CA 54.406 54.406 54.821 -0.415 RESID 112 (K): CB 35.342 35.342 34.835 0.507 RESID 112 (K): H 9.060 9.060 8.504 0.556 RESID 113 (T): N 118.383 118.383 119.917 -1.534 RESID 113 (T): CA 60.487 60.487 61.786 -1.299 RESID 113 (T): CB 68.992 68.992 69.683 -0.691 RESID 113 (T): H 8.536 8.536 8.569 -0.033 RESID 114 (K): N 125.354 125.354 126.654 -1.300 RESID 114 (K): CA 55.481 55.481 55.092 0.389 RESID 114 (K): CB 33.686 33.686 33.726 -0.040 RESID 114 (K): H 8.650 8.650 9.035 -0.385 RESID 115 (D): N 124.373 124.373 126.832 -2.459 RESID 115 (D): HA 4.373 4.373 4.313 0.060 RESID 115 (D): CA 55.485 55.485 55.830 -0.345 RESID 115 (D): CB 39.176 39.176 39.953 -0.777 RESID 115 (D): H 9.018 9.018 9.036 -0.018 RESID 116 (G): N 105.265 105.265 106.231 -0.966 RESID 116 (G): CA 45.343 45.343 45.084 0.259 RESID 116 (G): H 8.677 8.677 8.743 -0.066 RESID 117 (V): N 120.174 120.174 122.043 -1.869 RESID 117 (V): HA 5.008 5.008 4.511 0.497 RESID 117 (V): CA 59.834 59.834 61.660 -1.826 RESID 117 (V): CB 34.800 34.800 32.624 2.176 RESID 117 (V): H 7.790 7.790 8.223 -0.433 RESID 118 (V): N 125.349 125.349 128.606 -3.257 RESID 118 (V): HA 4.676 4.676 4.374 0.302 RESID 118 (V): CA 60.349 60.349 61.663 -1.314 RESID 118 (V): CB 32.602 32.602 33.383 -0.781 RESID 119 (E): N 128.922 128.922 128.320 0.602 RESID 119 (E): CA 53.883 53.883 54.555 -0.672 RESID 119 (E): CB 32.066 32.066 33.426 -1.360 RESID 119 (E): H 9.417 9.417 8.497 0.920 RESID 120 (I): N 129.583 129.583 125.735 3.848 RESID 120 (I): CA 59.681 59.681 59.964 -0.283 RESID 120 (I): CB 40.042 40.042 39.980 0.062 RESID 120 (I): H 9.616 9.616 8.543 1.073 RESID 121 (T): N 121.955 121.955 123.826 -1.871 RESID 121 (T): CA 59.950 59.950 61.197 -1.247 RESID 121 (T): CB 70.943 70.943 69.856 1.087 RESID 121 (T): H 8.686 8.686 9.347 -0.661 RESID 122 (G): N 111.809 111.809 112.359 -0.550 RESID 122 (G): CA 43.346 43.346 45.129 -1.783 RESID 122 (G): H 6.961 6.961 8.305 -1.344 RESID 123 (K): N 122.817 122.817 124.788 -1.971 RESID 123 (K): CA 56.015 56.015 54.215 1.800 RESID 123 (K): CB 33.748 33.748 35.913 -2.166 RESID 123 (K): H 8.041 8.041 7.866 0.175 RESID 124 (H): N 122.330 122.330 121.803 0.527 RESID 124 (H): CA 53.525 53.525 54.089 -0.564 RESID 124 (H): CB 32.205 32.205 32.257 -0.051 RESID 124 (H): H 9.090 9.090 7.585 1.505 RESID 125 (E): N 122.817 122.817 121.015 1.802 RESID 125 (E): HA 4.418 4.418 4.268 0.150 RESID 125 (E): CA 54.377 54.377 56.553 -2.176 RESID 125 (E): CB 29.304 29.304 30.630 -1.326 RESID 126 (E): N 118.410 118.410 122.115 -3.705 RESID 126 (E): HA 4.155 4.155 4.023 0.132 RESID 126 (E): CA 57.815 57.815 57.913 -0.098 RESID 126 (E): CB 29.373 29.373 29.316 0.057 RESID 126 (E): H 8.800 8.800 8.740 0.060 RESID 127 (R): N 124.867 124.867 126.534 -1.667 RESID 127 (R): HA 4.880 4.880 4.742 0.138 RESID 127 (R): CA 53.544 53.544 54.498 -0.954 RESID 127 (R): CB 32.379 32.379 33.013 -0.633 RESID 127 (R): H 8.921 8.921 8.524 0.397 RESID 128 (Q): N 122.883 122.883 121.455 1.428 RESID 128 (Q): HA 4.503 4.503 4.351 0.152 RESID 128 (Q): CA 55.175 55.175 57.152 -1.977 RESID 128 (Q): CB 28.933 28.933 29.791 -0.858 RESID 128 (Q): H 8.758 8.758 8.594 0.164 RESID 129 (D): N 128.171 128.171 120.361 7.810 RESID 129 (D): CA 51.655 51.655 54.107 -2.452 RESID 129 (D): CB 41.155 41.155 42.449 -1.294 RESID 129 (D): H 8.892 8.892 8.079 0.813 RESID 130 (E): N 114.822 114.822 120.020 -5.198 RESID 130 (E): HA 3.947 3.947 4.227 -0.280 RESID 130 (E): CA 58.201 58.201 57.853 0.348 RESID 130 (E): CB 28.013 28.013 30.108 -2.095 RESID 130 (E): H 8.799 8.799 8.777 0.022 RESID 131 (H): N 115.145 115.145 117.552 -2.407 RESID 131 (H): HA 4.980 4.980 4.670 0.310 RESID 131 (H): CA 55.377 55.377 55.462 -0.085 RESID 131 (H): CB 32.300 32.300 29.630 2.670 RESID 131 (H): H 7.794 7.794 8.527 -0.733 RESID 132 (G): N 108.839 108.839 108.242 0.597 RESID 132 (G): CA 45.750 45.750 44.362 1.388 RESID 132 (G): H 7.516 7.516 7.424 0.092 RESID 133 (Y): N 122.032 122.032 120.263 1.769 RESID 133 (Y): CA 56.072 56.072 57.476 -1.404 RESID 133 (Y): CB 41.340 41.340 40.405 0.935 RESID 133 (Y): H 8.355 8.355 8.086 0.269 RESID 134 (I): N 118.356 118.356 121.382 -3.026 RESID 134 (I): CA 57.630 57.630 60.295 -2.665 RESID 134 (I): CB 41.527 41.527 41.434 0.093 RESID 134 (I): H 8.949 8.949 9.368 -0.419 RESID 135 (S): N 123.022 123.022 122.307 0.715 RESID 135 (S): CA 56.890 56.890 57.361 -0.471 RESID 135 (S): CB 65.803 65.803 64.366 1.437 RESID 136 (R): N 114.983 114.983 120.117 -5.134 RESID 136 (R): CA 55.300 55.300 55.077 0.223 RESID 136 (R): CB 36.804 36.804 33.709 3.095 RESID 136 (R): H 5.916 5.916 8.518 -2.602 RESID 137 (C): N 117.966 117.966 118.146 -0.180 RESID 137 (C): CA 55.918 55.918 56.278 -0.360 RESID 137 (C): CB 41.577 41.577 29.097 12.480 RESID 137 (C): H 9.616 9.616 8.313 1.303 RESID 138 (F): N 120.959 120.959 125.961 -5.002 RESID 138 (F): CA 57.921 57.921 57.585 0.336 RESID 138 (F): CB 40.796 40.796 41.471 -0.675 RESID 138 (F): H 9.306 9.306 9.699 -0.393 RESID 139 (T): N 115.870 115.870 119.232 -3.362 RESID 139 (T): CA 62.202 62.202 61.376 0.826 RESID 139 (T): CB 71.765 71.765 69.893 1.872 RESID 139 (T): H 8.336 8.336 8.508 -0.172 RESID 140 (R): N 129.223 129.223 127.417 1.806 RESID 140 (R): CA 53.286 53.286 55.357 -2.071 RESID 140 (R): CB 32.505 32.505 32.674 -0.169 RESID 140 (R): H 9.858 9.858 8.332 1.526 RESID 141 (K): N 123.968 123.968 125.993 -2.025 RESID 141 (K): HA 5.677 5.677 5.043 0.634 RESID 141 (K): CA 53.931 53.931 56.003 -2.072 RESID 141 (K): CB 35.675 35.675 34.101 1.574 RESID 141 (K): H 8.788 8.788 8.882 -0.094 RESID 142 (Y): N 121.120 121.120 128.121 -7.001 RESID 142 (Y): CA 55.983 55.983 55.324 0.659 RESID 142 (Y): CB 41.189 41.189 38.861 2.328 RESID 142 (Y): H 9.335 9.335 9.693 -0.358 RESID 143 (T): N 119.260 119.260 121.706 -2.446 RESID 143 (T): CA 62.091 62.091 62.546 -0.455 RESID 143 (T): CB 68.728 68.728 68.547 0.181 RESID 143 (T): H 8.907 8.907 8.567 0.340 RESID 144 (L): N 128.655 128.655 128.428 0.227 RESID 144 (L): CA 52.057 52.057 51.668 0.389 RESID 144 (L): CB 40.611 40.611 42.798 -2.187 RESID 144 (L): H 8.190 8.190 8.278 -0.088 RESID 146 (P): CA 62.697 62.697 64.210 -1.513 RESID 146 (P): CB 30.337 30.337 30.205 0.132 RESID 147 (G): N 109.243 109.243 107.610 1.633 RESID 147 (G): CA 44.659 44.659 45.609 -0.950 RESID 147 (G): H 8.473 8.473 7.849 0.624 RESID 148 (V): N 120.323 120.323 121.509 -1.186 RESID 148 (V): HA 3.867 3.867 3.775 0.092 RESID 148 (V): CA 62.132 62.132 62.933 -0.801 RESID 148 (V): CB 30.798 30.798 32.611 -1.813 RESID 148 (V): H 7.020 7.020 7.864 -0.844 RESID 149 (D): N 130.411 130.411 127.906 2.505 RESID 149 (D): CA 49.931 49.931 53.825 -3.894 RESID 149 (D): CB 40.925 40.925 41.834 -0.909 RESID 149 (D): H 8.798 8.798 8.275 0.523 RESID 150 (P): HA 4.039 4.039 4.471 -0.432 RESID 150 (P): CA 64.379 64.379 64.251 0.128 RESID 150 (P): CB 31.158 31.158 32.657 -1.499 RESID 151 (T): N 108.501 108.501 110.700 -2.199 RESID 151 (T): CA 63.540 63.540 63.650 -0.110 RESID 151 (T): CB 68.784 68.784 69.141 -0.357 RESID 151 (T): H 8.295 8.295 8.066 0.229 RESID 152 (Q): N 119.655 119.655 120.030 -0.375 RESID 152 (Q): HA 4.433 4.433 4.464 -0.031 RESID 152 (Q): CA 54.247 54.247 55.657 -1.409 RESID 152 (Q): CB 28.118 28.118 29.559 -1.441 RESID 153 (V): N 120.424 120.424 119.956 0.468 RESID 153 (V): HA 4.584 4.584 4.120 0.464 RESID 153 (V): CA 62.129 62.129 61.895 0.234 RESID 153 (V): CB 30.632 30.632 32.032 -1.400 RESID 153 (V): H 6.881 6.881 7.876 -0.995 RESID 154 (S): N 124.948 124.948 124.707 0.241 RESID 154 (S): CA 56.292 56.292 57.400 -1.108 RESID 154 (S): CB 66.028 66.028 64.445 1.583 RESID 154 (S): H 9.507 9.507 8.401 1.106 RESID 155 (S): N 114.211 114.211 115.735 -1.524 RESID 155 (S): CA 56.407 56.407 57.316 -0.909 RESID 155 (S): CB 66.880 66.880 66.128 0.752 RESID 155 (S): H 8.390 8.390 8.132 0.258 RESID 156 (S): N 114.400 114.400 119.833 -5.433 RESID 156 (S): CA 57.035 57.035 57.818 -0.783 RESID 156 (S): CB 65.136 65.136 64.737 0.399 RESID 156 (S): H 8.679 8.679 8.952 -0.273 RESID 157 (L): N 127.132 127.132 125.886 1.246 RESID 157 (L): CA 52.943 52.943 53.828 -0.885 RESID 157 (L): CB 43.606 43.606 45.395 -1.789 RESID 157 (L): H 8.623 8.623 8.542 0.081 RESID 158 (S): N 124.449 124.449 121.523 2.926 RESID 158 (S): CA 55.551 55.551 54.830 0.721 RESID 158 (S): CB 63.266 63.266 64.892 -1.626 RESID 158 (S): H 8.926 8.926 8.201 0.725 RESID 159 (P): CA 64.391 64.391 64.641 -0.250 RESID 159 (P): CB 30.274 30.274 31.834 -1.560 RESID 160 (E): N 113.862 113.862 115.595 -1.733 RESID 160 (E): HA 4.315 4.315 3.668 0.647 RESID 160 (E): CA 56.071 56.071 55.678 0.393 RESID 160 (E): CB 28.031 28.031 28.068 -0.037 RESID 160 (E): H 7.884 7.884 8.095 -0.211 RESID 161 (G): N 108.198 108.198 108.657 -0.459 RESID 161 (G): CA 45.836 45.836 45.985 -0.149 RESID 161 (G): H 8.093 8.093 7.678 0.415 RESID 162 (T): N 113.714 113.714 115.282 -1.568 RESID 162 (T): CA 61.051 61.051 61.481 -0.430 RESID 162 (T): CB 68.924 68.924 68.718 0.206 RESID 162 (T): H 7.436 7.436 7.383 0.053 RESID 163 (L): N 106.660 106.660 132.073 -25.413 RESID 163 (L): CA 53.400 53.400 52.427 0.973 RESID 163 (L): CB 43.882 43.882 43.157 0.724 RESID 163 (L): H 9.571 9.571 8.416 1.155 RESID 164 (T): N 123.931 123.931 121.932 1.999 RESID 164 (T): CA 61.246 61.246 60.906 0.341 RESID 164 (T): CB 70.034 70.034 69.253 0.781 RESID 164 (T): H 9.165 9.165 9.081 0.084 RESID 165 (V): N 128.872 128.872 121.702 7.170 RESID 165 (V): HA 4.887 4.887 4.944 -0.057 RESID 165 (V): CA 60.037 60.037 59.944 0.093 RESID 165 (V): CB 32.397 32.397 32.341 0.056 RESID 165 (V): H 8.892 8.892 9.232 -0.340 RESID 166 (E): N 122.017 122.017 127.577 -5.560 RESID 166 (E): HA 5.976 5.976 5.622 0.354 RESID 166 (E): CA 53.604 53.604 54.343 -0.739 RESID 166 (E): CB 34.427 34.427 31.341 3.086 RESID 166 (E): H 8.973 8.973 8.346 0.627 RESID 167 (A): N 121.099 121.099 125.447 -4.348 RESID 167 (A): CA 49.696 49.696 49.974 -0.278 RESID 167 (A): CB 21.689 21.689 22.118 -0.429 RESID 167 (A): H 9.464 9.464 9.056 0.408 RESID 168 (P): HA 4.644 4.644 4.777 -0.133 RESID 168 (P): CA 62.139 62.139 62.620 -0.481 RESID 168 (P): CB 30.564 30.564 30.867 -0.303 RESID 169 (M): N 120.747 120.747 121.992 -1.245 RESID 169 (M): CA 51.702 51.702 51.881 -0.179 RESID 169 (M): CB 31.123 31.123 32.461 -1.338 RESID 169 (M): H 7.726 7.726 7.714 0.012 RESID 170 (P): HA 4.401 4.401 4.166 0.235 RESID 170 (P): CA 62.148 62.148 62.656 -0.508 RESID 170 (P): CB 30.765 30.765 30.282 0.483 RESID 171 (K): N 123.033 123.033 125.177 -2.144 RESID 171 (K): HA 4.300 4.300 3.858 0.442 RESID 171 (K): CA 55.621 55.621 57.019 -1.397 RESID 171 (K): CB 31.856 31.856 31.270 0.586 RESID 171 (K): H 8.296 8.296 8.056 0.239 RESID 172 (L): N 124.281 124.281 127.771 -3.490 RESID 172 (L): CA 54.400 54.400 57.034 -2.634 RESID 172 (L): CB 41.389 41.389 42.518 -1.129 RESID 172 (L): H 8.262 8.262 8.347 -0.085 RESID 173 (A): N 125.260 125.260 118.357 6.903 RESID 173 (A): CA 51.903 51.903 54.289 -2.386 RESID 173 (A): CB 17.894 17.894 16.921 0.973 RESID 173 (A): H 8.343 8.343 8.309 0.034 RESID 174 (T): N 112.925 112.925 118.106 -5.181 RESID 174 (T): CA 61.562 61.562 63.091 -1.529 RESID 174 (T): CB 69.156 69.156 66.977 2.179 RESID 174 (T): H 7.990 7.990 8.488 -0.498 RESID 175 (Q): HA 4.425 4.425 4.039 0.386 RESID 175 (Q): CA 55.430 55.430 57.224 -1.794 RESID 175 (Q): CB 28.460 28.460 28.522 -0.062 N HA C CA CB H RESID 81 (L): 6.655 ----- ----- ----- -1.346 0.531 RESID 84 (G): ----- ----- ----- 0.051 ----- ----- RESID 85 (V): 2.460 ----- ----- 1.629 -0.777 0.539 RESID 86 (S): ----- ----- ----- -1.139 1.218 ----- RESID 87 (E): -0.422 ----- ----- -1.864 ----- ----- RESID 88 (I): ----- ----- ----- -0.938 -2.472 ----- RESID 89 (R): 4.562 ----- ----- -2.341 2.472 -0.460 RESID 93 (D): ----- -0.129 ----- 0.012 -1.692 ----- RESID 94 (R): 3.184 0.145 ----- -0.099 2.231 -0.737 RESID 95 (W): 2.857 ----- ----- -1.891 -1.651 0.143 RESID 96 (R): ----- 0.041 ----- 0.158 0.115 ----- RESID 97 (V): -6.974 0.032 ----- -2.382 -1.722 -0.645 RESID 98 (S): -3.300 ----- ----- -0.778 1.402 ----- RESID 99 (L): -4.722 ----- ----- -0.511 2.846 -0.133 RESID 100 (D): ----- ----- ----- -2.258 -0.515 ----- RESID 101 (V): 1.141 ----- ----- -4.459 -3.007 0.756 RESID 102 (N): 1.003 ----- ----- 2.003 0.879 -0.202 RESID 103 (H): -7.300 0.264 ----- -1.505 0.644 -0.020 RESID 104 (F): 3.708 ----- ----- -0.130 1.411 2.094 RESID 105 (A): 5.110 ----- ----- 0.009 -2.612 1.265 RESID 106 (P): ----- ----- ----- 2.028 -1.995 ----- RESID 107 (D): -9.558 ----- ----- -1.678 -1.978 -0.310 RESID 108 (E): -0.554 ----- ----- -0.495 0.733 -0.334 RESID 109 (L): -1.571 ----- ----- -0.959 -0.736 -0.379 RESID 110 (T): -5.396 ----- ----- -0.646 0.305 ----- RESID 111 (V): -2.580 0.536 ----- -1.067 0.352 -0.253 RESID 112 (K): -2.076 ----- ----- -0.415 0.507 0.556 RESID 113 (T): -1.534 ----- ----- -1.299 -0.691 -0.033 RESID 114 (K): -1.300 ----- ----- 0.389 -0.040 -0.385 RESID 115 (D): -2.459 0.060 ----- -0.345 -0.777 -0.018 RESID 116 (G): -0.966 ----- ----- 0.259 ----- -0.066 RESID 117 (V): -1.869 0.497 ----- -1.826 2.176 -0.433 RESID 118 (V): -3.257 0.302 ----- -1.314 -0.781 ----- RESID 119 (E): 0.602 ----- ----- -0.672 -1.360 0.920 RESID 120 (I): 3.848 ----- ----- -0.283 0.062 1.073 RESID 121 (T): -1.871 ----- ----- -1.247 1.087 -0.661 RESID 122 (G): -0.550 ----- ----- -1.783 ----- -1.344 RESID 123 (K): -1.971 ----- ----- 1.800 -2.166 0.175 RESID 124 (H): 0.527 ----- ----- -0.564 -0.051 1.505 RESID 125 (E): 1.802 0.150 ----- -2.176 -1.326 ----- RESID 126 (E): -3.705 0.132 ----- -0.098 0.057 0.060 RESID 127 (R): -1.667 0.138 ----- -0.954 -0.633 0.397 RESID 128 (Q): 1.428 0.152 ----- -1.977 -0.858 0.164 RESID 129 (D): 7.810 ----- ----- -2.452 -1.294 0.813 RESID 130 (E): -5.198 -0.280 ----- 0.348 -2.095 0.022 RESID 131 (H): -2.407 0.310 ----- -0.085 2.670 -0.733 RESID 132 (G): 0.597 ----- ----- 1.388 ----- 0.092 RESID 133 (Y): 1.769 ----- ----- -1.404 0.935 0.269 RESID 134 (I): -3.026 ----- ----- -2.665 0.093 -0.419 RESID 135 (S): 0.715 ----- ----- -0.471 1.437 ----- RESID 136 (R): -5.134 ----- ----- 0.223 3.095 -2.602 RESID 137 (C): -0.180 ----- ----- -0.360 12.480 1.303 RESID 138 (F): -5.002 ----- ----- 0.336 -0.675 -0.393 RESID 139 (T): -3.362 ----- ----- 0.826 1.872 -0.172 RESID 140 (R): 1.806 ----- ----- -2.071 -0.169 1.526 RESID 141 (K): -2.025 0.634 ----- -2.072 1.574 -0.094 RESID 142 (Y): -7.001 ----- ----- 0.659 2.328 -0.358 RESID 143 (T): -2.446 ----- ----- -0.455 0.181 0.340 RESID 144 (L): 0.227 ----- ----- 0.389 -2.187 -0.088 RESID 146 (P): ----- ----- ----- -1.513 0.132 ----- RESID 147 (G): 1.633 ----- ----- -0.950 ----- 0.624 RESID 148 (V): -1.186 0.092 ----- -0.801 -1.813 -0.844 RESID 149 (D): 2.505 ----- ----- -3.894 -0.909 0.523 RESID 150 (P): ----- -0.432 ----- 0.128 -1.499 ----- RESID 151 (T): -2.199 ----- ----- -0.110 -0.357 0.229 RESID 152 (Q): -0.375 -0.031 ----- -1.409 -1.441 ----- RESID 153 (V): 0.468 0.464 ----- 0.234 -1.400 -0.995 RESID 154 (S): 0.241 ----- ----- -1.108 1.583 1.106 RESID 155 (S): -1.524 ----- ----- -0.909 0.752 0.258 RESID 156 (S): -5.433 ----- ----- -0.783 0.399 -0.273 RESID 157 (L): 1.246 ----- ----- -0.885 -1.789 0.081 RESID 158 (S): 2.926 ----- ----- 0.721 -1.626 0.725 RESID 159 (P): ----- ----- ----- -0.250 -1.560 ----- RESID 160 (E): -1.733 0.647 ----- 0.393 -0.037 -0.211 RESID 161 (G): -0.459 ----- ----- -0.149 ----- 0.415 RESID 162 (T): -1.568 ----- ----- -0.430 0.206 0.053 RESID 163 (L): -25.413 ----- ----- 0.973 0.724 1.155 RESID 164 (T): 1.999 ----- ----- 0.341 0.781 0.084 RESID 165 (V): 7.170 -0.057 ----- 0.093 0.056 -0.340 RESID 166 (E): -5.560 0.354 ----- -0.739 3.086 0.627 RESID 167 (A): -4.348 ----- ----- -0.278 -0.429 0.408 RESID 168 (P): ----- -0.133 ----- -0.481 -0.303 ----- RESID 169 (M): -1.245 ----- ----- -0.179 -1.338 0.012 RESID 170 (P): ----- 0.235 ----- -0.508 0.483 ----- RESID 171 (K): -2.144 0.442 ----- -1.397 0.586 0.239 RESID 172 (L): -3.490 ----- ----- -2.634 -1.129 -0.085 RESID 173 (A): 6.903 ----- ----- -2.386 0.973 0.034 RESID 174 (T): -5.181 ----- ----- -1.529 2.179 -0.498 RESID 175 (Q): ----- 0.386 ----- -1.794 -0.062 ----- DATA CS_STAT_INFO N RMS: 4.603 ppm Count: 76 Average Difference: 1.136 +/- 4.490 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 32 Average Difference: -0.222 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 89 Average Difference: 0.708 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 83 Average Difference: -0.059 +/- 1.996 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 69 Average Difference: -0.096 +/- 0.718 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 56.421 -1.385 RESID 80 (Q): CB 28.313 28.313 27.149 1.163 RESID 81 (L): N 125.126 125.126 120.117 5.009 RESID 81 (L): CB 41.212 41.212 43.362 -2.150 RESID 81 (L): H 8.563 8.563 8.478 0.085 RESID 84 (G): CA 44.806 44.806 44.230 0.576 RESID 85 (V): N 120.010 120.010 121.143 -1.133 RESID 85 (V): CA 62.182 62.182 61.622 0.560 RESID 85 (V): CB 31.766 31.766 29.643 2.123 RESID 85 (V): H 7.975 7.975 7.703 0.272 RESID 86 (S): CA 57.128 57.128 58.950 -1.822 RESID 86 (S): CB 63.886 63.886 62.982 0.904 RESID 87 (E): N 124.764 124.764 119.809 4.955 RESID 87 (E): CA 55.702 55.702 57.988 -2.286 RESID 88 (I): CA 59.909 59.909 61.230 -1.321 RESID 88 (I): CB 35.909 35.909 39.154 -3.245 RESID 89 (R): N 126.800 126.800 125.310 1.490 RESID 89 (R): CA 54.024 54.024 55.297 -1.273 RESID 89 (R): CB 30.285 30.285 31.224 -0.939 RESID 89 (R): H 8.231 8.231 8.362 -0.131 RESID 93 (D): HA 4.745 4.745 4.577 0.168 RESID 93 (D): CA 53.541 53.541 53.836 -0.295 RESID 93 (D): CB 41.335 41.335 41.914 -0.579 RESID 94 (R): N 121.910 121.910 118.601 3.309 RESID 94 (R): HA 4.823 4.823 4.595 0.228 RESID 94 (R): CA 54.982 54.982 55.262 -0.280 RESID 94 (R): CB 32.387 32.387 31.933 0.455 RESID 94 (R): H 7.811 7.811 8.254 -0.443 RESID 95 (W): N 129.134 129.134 127.107 2.027 RESID 95 (W): CA 55.731 55.731 56.201 -0.470 RESID 95 (W): CB 29.371 29.371 31.505 -2.134 RESID 95 (W): H 9.067 9.067 9.486 -0.419 RESID 96 (R): HA 5.022 5.022 4.889 0.133 RESID 96 (R): CA 55.252 55.252 55.426 -0.174 RESID 96 (R): CB 32.455 32.455 30.837 1.618 RESID 97 (V): N 119.924 119.924 127.683 -7.759 RESID 97 (V): HA 4.474 4.474 4.413 0.061 RESID 97 (V): CA 58.208 58.208 60.330 -2.122 RESID 97 (V): CB 34.114 34.114 36.547 -2.433 RESID 97 (V): H 8.316 8.316 9.081 -0.765 RESID 98 (S): N 116.475 116.475 118.428 -1.953 RESID 98 (S): CA 56.851 56.851 57.237 -0.386 RESID 98 (S): CB 66.291 66.291 65.470 0.821 RESID 99 (L): N 122.870 122.870 125.428 -2.558 RESID 99 (L): CA 53.560 53.560 54.450 -0.890 RESID 99 (L): CB 44.394 44.394 44.925 -0.530 RESID 99 (L): H 9.161 9.161 9.291 -0.130 RESID 100 (D): CA 53.766 53.766 54.430 -0.664 RESID 100 (D): CB 39.856 39.856 42.020 -2.164 RESID 101 (V): N 121.612 121.612 118.558 3.054 RESID 101 (V): CA 58.728 58.728 63.898 -5.170 RESID 101 (V): CB 30.010 30.010 32.433 -2.423 RESID 101 (V): H 8.484 8.484 7.860 0.624 RESID 102 (N): N 118.997 118.997 119.819 -0.822 RESID 102 (N): CA 56.518 56.518 54.533 1.985 RESID 102 (N): CB 38.488 38.488 37.283 1.205 RESID 102 (N): H 8.010 8.010 8.482 -0.472 RESID 103 (H): N 114.123 114.123 118.857 -4.734 RESID 103 (H): HA 4.290 4.290 4.151 0.139 RESID 103 (H): CA 57.386 57.386 58.548 -1.162 RESID 103 (H): CB 29.639 29.639 28.827 0.812 RESID 103 (H): H 7.817 7.817 7.634 0.183 RESID 104 (F): N 117.452 117.452 115.575 1.877 RESID 104 (F): CA 57.411 57.411 57.913 -0.502 RESID 104 (F): CB 40.120 40.120 39.980 0.140 RESID 104 (F): H 8.315 8.315 7.407 0.908 RESID 105 (A): N 126.820 126.820 122.721 4.099 RESID 105 (A): CA 49.383 49.383 49.672 -0.289 RESID 105 (A): CB 17.252 17.252 19.524 -2.272 RESID 105 (A): H 9.290 9.290 8.295 0.995 RESID 106 (P): CA 65.904 65.904 64.163 1.741 RESID 106 (P): CB 30.445 30.445 32.359 -1.914 RESID 107 (D): N 110.250 110.250 119.501 -9.251 RESID 107 (D): CA 53.849 53.849 55.447 -1.598 RESID 107 (D): CB 38.993 38.993 41.105 -2.111 RESID 107 (D): H 8.122 8.122 8.429 -0.307 RESID 108 (E): N 120.254 120.254 121.193 -0.939 RESID 108 (E): CA 55.584 55.584 55.648 -0.064 RESID 108 (E): CB 28.838 28.838 28.562 0.276 RESID 108 (E): H 8.164 8.164 8.415 -0.251 RESID 109 (L): N 120.135 120.135 121.106 -0.971 RESID 109 (L): CA 52.717 52.717 53.372 -0.655 RESID 109 (L): CB 45.419 45.419 45.721 -0.302 RESID 109 (L): H 7.113 7.113 7.572 -0.459 RESID 110 (T): N 115.508 115.508 121.938 -6.430 RESID 110 (T): CA 60.148 60.148 61.022 -0.874 RESID 110 (T): CB 71.203 71.203 70.238 0.965 RESID 111 (V): N 124.271 124.271 127.704 -3.433 RESID 111 (V): HA 4.824 4.824 4.365 0.459 RESID 111 (V): CA 61.069 61.069 61.150 -0.081 RESID 111 (V): CB 32.613 32.613 31.745 0.867 RESID 111 (V): H 8.448 8.448 8.793 -0.345 RESID 112 (K): N 127.684 127.684 129.145 -1.461 RESID 112 (K): CA 54.406 54.406 54.701 -0.295 RESID 112 (K): CB 35.342 35.342 34.608 0.734 RESID 112 (K): H 9.060 9.060 8.346 0.714 RESID 113 (T): N 118.383 118.383 120.328 -1.945 RESID 113 (T): CA 60.487 60.487 62.510 -2.023 RESID 113 (T): CB 68.992 68.992 69.049 -0.057 RESID 113 (T): H 8.536 8.536 8.714 -0.178 RESID 114 (K): N 125.354 125.354 127.619 -2.265 RESID 114 (K): CA 55.481 55.481 54.732 0.749 RESID 114 (K): CB 33.686 33.686 33.014 0.672 RESID 114 (K): H 8.650 8.650 9.145 -0.495 RESID 115 (D): N 124.373 124.373 125.519 -1.146 RESID 115 (D): HA 4.373 4.373 4.331 0.042 RESID 115 (D): CA 55.485 55.485 55.721 -0.236 RESID 115 (D): CB 39.176 39.176 40.218 -1.042 RESID 115 (D): H 9.018 9.018 8.967 0.051 RESID 116 (G): N 105.265 105.265 106.338 -1.073 RESID 116 (G): CA 45.343 45.343 45.047 0.296 RESID 116 (G): H 8.677 8.677 8.796 -0.119 RESID 117 (V): N 120.174 120.174 122.079 -1.905 RESID 117 (V): HA 5.008 5.008 4.714 0.294 RESID 117 (V): CA 59.834 59.834 60.475 -0.641 RESID 117 (V): CB 34.800 34.800 31.989 2.811 RESID 117 (V): H 7.790 7.790 8.184 -0.394 RESID 118 (V): N 125.349 125.349 129.036 -3.687 RESID 118 (V): HA 4.676 4.676 4.371 0.305 RESID 118 (V): CA 60.349 60.349 61.942 -1.593 RESID 118 (V): CB 32.602 32.602 33.089 -0.486 RESID 119 (E): N 128.922 128.922 127.468 1.454 RESID 119 (E): CA 53.883 53.883 54.516 -0.633 RESID 119 (E): CB 32.066 32.066 34.151 -2.086 RESID 119 (E): H 9.417 9.417 8.301 1.116 RESID 120 (I): N 129.583 129.583 125.129 4.454 RESID 120 (I): CA 59.681 59.681 59.585 0.096 RESID 120 (I): CB 40.042 40.042 40.101 -0.059 RESID 120 (I): H 9.616 9.616 8.208 1.408 RESID 121 (T): N 121.955 121.955 124.962 -3.007 RESID 121 (T): CA 59.950 59.950 60.980 -1.030 RESID 121 (T): CB 70.943 70.943 68.894 2.050 RESID 121 (T): H 8.686 8.686 8.742 -0.056 RESID 122 (G): N 111.809 111.809 113.562 -1.753 RESID 122 (G): CA 43.346 43.346 44.711 -1.365 RESID 122 (G): H 6.961 6.961 8.452 -1.491 RESID 123 (K): N 122.817 122.817 125.650 -2.833 RESID 123 (K): CA 56.015 56.015 54.624 1.391 RESID 123 (K): CB 33.748 33.748 36.229 -2.481 RESID 123 (K): H 8.041 8.041 7.859 0.182 RESID 124 (H): N 122.330 122.330 122.690 -0.360 RESID 124 (H): CA 53.525 53.525 54.373 -0.848 RESID 124 (H): CB 32.205 32.205 32.259 -0.054 RESID 124 (H): H 9.090 9.090 8.422 0.668 RESID 125 (E): N 122.817 122.817 127.299 -4.482 RESID 125 (E): HA 4.418 4.418 4.147 0.271 RESID 125 (E): CA 54.377 54.377 56.918 -2.541 RESID 125 (E): CB 29.304 29.304 30.443 -1.139 RESID 126 (E): N 118.410 118.410 119.266 -0.856 RESID 126 (E): HA 4.155 4.155 3.866 0.289 RESID 126 (E): CA 57.815 57.815 58.063 -0.248 RESID 126 (E): CB 29.373 29.373 29.551 -0.178 RESID 126 (E): H 8.800 8.800 8.443 0.357 RESID 127 (R): N 124.867 124.867 125.188 -0.321 RESID 127 (R): HA 4.880 4.880 4.519 0.361 RESID 127 (R): CA 53.544 53.544 54.474 -0.930 RESID 127 (R): CB 32.379 32.379 32.515 -0.136 RESID 127 (R): H 8.921 8.921 8.093 0.828 RESID 128 (Q): N 122.883 122.883 122.808 0.075 RESID 128 (Q): HA 4.503 4.503 4.598 -0.095 RESID 128 (Q): CA 55.175 55.175 55.587 -0.412 RESID 128 (Q): CB 28.933 28.933 29.731 -0.798 RESID 128 (Q): H 8.758 8.758 8.619 0.139 RESID 129 (D): N 128.171 128.171 128.131 0.040 RESID 129 (D): CA 51.655 51.655 53.257 -1.602 RESID 129 (D): CB 41.155 41.155 43.683 -2.528 RESID 129 (D): H 8.892 8.892 8.644 0.248 RESID 130 (E): N 114.822 114.822 120.942 -6.120 RESID 130 (E): HA 3.947 3.947 4.074 -0.127 RESID 130 (E): CA 58.201 58.201 58.589 -0.388 RESID 130 (E): CB 28.013 28.013 29.220 -1.207 RESID 130 (E): H 8.799 8.799 9.020 -0.221 RESID 131 (H): N 115.145 115.145 115.270 -0.125 RESID 131 (H): HA 4.980 4.980 4.724 0.256 RESID 131 (H): CA 55.377 55.377 55.560 -0.183 RESID 131 (H): CB 32.300 32.300 30.227 2.073 RESID 131 (H): H 7.794 7.794 8.160 -0.366 RESID 132 (G): N 108.839 108.839 107.591 1.248 RESID 132 (G): CA 45.750 45.750 44.588 1.162 RESID 132 (G): H 7.516 7.516 7.901 -0.385 RESID 133 (Y): N 122.032 122.032 119.678 2.354 RESID 133 (Y): CA 56.072 56.072 56.171 -0.099 RESID 133 (Y): CB 41.340 41.340 38.983 2.357 RESID 133 (Y): H 8.355 8.355 8.027 0.328 RESID 134 (I): N 118.356 118.356 127.012 -8.656 RESID 134 (I): CA 57.630 57.630 60.453 -2.823 RESID 134 (I): CB 41.527 41.527 39.619 1.908 RESID 134 (I): H 8.949 8.949 7.943 1.006 RESID 135 (S): N 123.022 123.022 123.578 -0.556 RESID 135 (S): CA 56.890 56.890 57.683 -0.793 RESID 135 (S): CB 65.803 65.803 64.939 0.864 RESID 136 (R): N 114.983 114.983 123.394 -8.411 RESID 136 (R): CA 55.300 55.300 54.409 0.891 RESID 136 (R): CB 36.804 36.804 32.205 4.599 RESID 136 (R): H 5.916 5.916 8.611 -2.695 RESID 137 (C): N 117.966 117.966 117.940 0.026 RESID 137 (C): CA 55.918 55.918 57.136 -1.218 RESID 137 (C): CB 41.577 41.577 28.903 12.674 RESID 137 (C): H 9.616 9.616 8.201 1.415 RESID 138 (F): N 120.959 120.959 125.167 -4.208 RESID 138 (F): CA 57.921 57.921 57.977 -0.056 RESID 138 (F): CB 40.796 40.796 41.567 -0.771 RESID 138 (F): H 9.306 9.306 9.480 -0.174 RESID 139 (T): N 115.870 115.870 117.361 -1.491 RESID 139 (T): CA 62.202 62.202 60.947 1.255 RESID 139 (T): CB 71.765 71.765 69.876 1.889 RESID 139 (T): H 8.336 8.336 8.466 -0.130 RESID 140 (R): N 129.223 129.223 126.334 2.889 RESID 140 (R): CA 53.286 53.286 54.758 -1.472 RESID 140 (R): CB 32.505 32.505 31.199 1.306 RESID 140 (R): H 9.858 9.858 8.276 1.582 RESID 141 (K): N 123.968 123.968 126.562 -2.594 RESID 141 (K): HA 5.677 5.677 4.914 0.763 RESID 141 (K): CA 53.931 53.931 55.580 -1.649 RESID 141 (K): CB 35.675 35.675 34.391 1.284 RESID 141 (K): H 8.788 8.788 8.839 -0.051 RESID 142 (Y): N 121.120 121.120 128.194 -7.074 RESID 142 (Y): CA 55.983 55.983 54.072 1.911 RESID 142 (Y): CB 41.189 41.189 38.501 2.688 RESID 142 (Y): H 9.335 9.335 9.556 -0.221 RESID 143 (T): N 119.260 119.260 121.969 -2.709 RESID 143 (T): CA 62.091 62.091 62.093 -0.002 RESID 143 (T): CB 68.728 68.728 67.924 0.803 RESID 143 (T): H 8.907 8.907 8.539 0.368 RESID 144 (L): N 128.655 128.655 127.647 1.008 RESID 144 (L): CA 52.057 52.057 51.847 0.210 RESID 144 (L): CB 40.611 40.611 42.730 -2.119 RESID 144 (L): H 8.190 8.190 7.813 0.377 RESID 146 (P): CA 62.697 62.697 64.212 -1.515 RESID 146 (P): CB 30.337 30.337 30.184 0.153 RESID 147 (G): N 109.243 109.243 107.431 1.812 RESID 147 (G): CA 44.659 44.659 45.700 -1.040 RESID 147 (G): H 8.473 8.473 7.936 0.537 RESID 148 (V): N 120.323 120.323 123.230 -2.907 RESID 148 (V): HA 3.867 3.867 3.793 0.074 RESID 148 (V): CA 62.132 62.132 63.392 -1.260 RESID 148 (V): CB 30.798 30.798 32.275 -1.477 RESID 148 (V): H 7.020 7.020 7.797 -0.777 RESID 149 (D): N 130.411 130.411 124.570 5.841 RESID 149 (D): CA 49.931 49.931 53.707 -3.776 RESID 149 (D): CB 40.925 40.925 40.429 0.496 RESID 149 (D): H 8.798 8.798 8.345 0.453 RESID 150 (P): HA 4.039 4.039 4.314 -0.275 RESID 150 (P): CA 64.379 64.379 64.631 -0.252 RESID 150 (P): CB 31.158 31.158 31.985 -0.827 RESID 151 (T): N 108.501 108.501 107.559 0.942 RESID 151 (T): CA 63.540 63.540 63.620 -0.080 RESID 151 (T): CB 68.784 68.784 68.224 0.560 RESID 151 (T): H 8.295 8.295 8.482 -0.187 RESID 152 (Q): N 119.655 119.655 118.742 0.913 RESID 152 (Q): HA 4.433 4.433 4.503 -0.070 RESID 152 (Q): CA 54.247 54.247 55.208 -0.961 RESID 152 (Q): CB 28.118 28.118 30.380 -2.262 RESID 153 (V): N 120.424 120.424 122.292 -1.868 RESID 153 (V): HA 4.584 4.584 4.151 0.433 RESID 153 (V): CA 62.129 62.129 62.051 0.078 RESID 153 (V): CB 30.632 30.632 31.143 -0.511 RESID 153 (V): H 6.881 6.881 7.529 -0.648 RESID 154 (S): N 124.948 124.948 123.337 1.611 RESID 154 (S): CA 56.292 56.292 57.486 -1.194 RESID 154 (S): CB 66.028 66.028 64.306 1.722 RESID 154 (S): H 9.507 9.507 8.221 1.286 RESID 155 (S): N 114.211 114.211 115.267 -1.056 RESID 155 (S): CA 56.407 56.407 57.264 -0.857 RESID 155 (S): CB 66.880 66.880 66.527 0.353 RESID 155 (S): H 8.390 8.390 8.170 0.220 RESID 156 (S): N 114.400 114.400 118.570 -4.170 RESID 156 (S): CA 57.035 57.035 57.614 -0.579 RESID 156 (S): CB 65.136 65.136 65.414 -0.278 RESID 156 (S): H 8.679 8.679 8.993 -0.314 RESID 157 (L): N 127.132 127.132 123.975 3.157 RESID 157 (L): CA 52.943 52.943 54.113 -1.170 RESID 157 (L): CB 43.606 43.606 45.604 -1.998 RESID 157 (L): H 8.623 8.623 8.427 0.196 RESID 158 (S): N 124.449 124.449 121.457 2.992 RESID 158 (S): CA 55.551 55.551 54.666 0.885 RESID 158 (S): CB 63.266 63.266 64.670 -1.404 RESID 158 (S): H 8.926 8.926 8.528 0.398 RESID 159 (P): CA 64.391 64.391 65.122 -0.731 RESID 159 (P): CB 30.274 30.274 31.821 -1.547 RESID 160 (E): N 113.862 113.862 116.770 -2.908 RESID 160 (E): HA 4.315 4.315 4.191 0.124 RESID 160 (E): CA 56.071 56.071 55.971 0.100 RESID 160 (E): CB 28.031 28.031 27.264 0.767 RESID 160 (E): H 7.884 7.884 8.485 -0.601 RESID 161 (G): N 108.198 108.198 106.561 1.637 RESID 161 (G): CA 45.836 45.836 45.757 0.079 RESID 161 (G): H 8.093 8.093 7.928 0.165 RESID 162 (T): N 113.714 113.714 115.785 -2.071 RESID 162 (T): CA 61.051 61.051 60.907 0.144 RESID 162 (T): CB 68.924 68.924 69.858 -0.934 RESID 162 (T): H 7.436 7.436 7.410 0.026 RESID 163 (L): N 106.660 106.660 132.379 -25.719 RESID 163 (L): CA 53.400 53.400 52.676 0.724 RESID 163 (L): CB 43.882 43.882 43.962 -0.080 RESID 163 (L): H 9.571 9.571 9.117 0.454 RESID 164 (T): N 123.931 123.931 120.799 3.132 RESID 164 (T): CA 61.246 61.246 60.845 0.401 RESID 164 (T): CB 70.034 70.034 69.513 0.521 RESID 164 (T): H 9.165 9.165 9.027 0.138 RESID 165 (V): N 128.872 128.872 121.635 7.237 RESID 165 (V): HA 4.887 4.887 5.006 -0.119 RESID 165 (V): CA 60.037 60.037 59.892 0.145 RESID 165 (V): CB 32.397 32.397 34.654 -2.256 RESID 165 (V): H 8.892 8.892 9.311 -0.419 RESID 166 (E): N 122.017 122.017 128.687 -6.670 RESID 166 (E): HA 5.976 5.976 5.346 0.630 RESID 166 (E): CA 53.604 53.604 53.957 -0.353 RESID 166 (E): CB 34.427 34.427 32.235 2.192 RESID 166 (E): H 8.973 8.973 8.599 0.374 RESID 167 (A): N 121.099 121.099 124.559 -3.460 RESID 167 (A): CA 49.696 49.696 50.125 -0.429 RESID 167 (A): CB 21.689 21.689 21.852 -0.163 RESID 167 (A): H 9.464 9.464 8.302 1.162 RESID 168 (P): HA 4.644 4.644 5.074 -0.430 RESID 168 (P): CA 62.139 62.139 62.286 -0.147 RESID 168 (P): CB 30.564 30.564 31.001 -0.437 RESID 169 (M): N 120.747 120.747 123.264 -2.517 RESID 169 (M): CA 51.702 51.702 51.701 0.001 RESID 169 (M): CB 31.123 31.123 33.210 -2.087 RESID 169 (M): H 7.726 7.726 7.867 -0.141 RESID 170 (P): HA 4.401 4.401 4.408 -0.007 RESID 170 (P): CA 62.148 62.148 62.925 -0.777 RESID 170 (P): CB 30.765 30.765 31.416 -0.651 RESID 171 (K): N 123.033 123.033 125.891 -2.858 RESID 171 (K): HA 4.300 4.300 4.100 0.200 RESID 171 (K): CA 55.621 55.621 56.154 -0.533 RESID 171 (K): CB 31.856 31.856 31.486 0.370 RESID 171 (K): H 8.296 8.296 8.413 -0.117 RESID 172 (L): N 124.281 124.281 126.307 -2.026 RESID 172 (L): CA 54.400 54.400 55.637 -1.237 RESID 172 (L): CB 41.389 41.389 40.683 0.706 RESID 172 (L): H 8.262 8.262 8.299 -0.037 RESID 173 (A): N 125.260 125.260 125.131 0.129 RESID 173 (A): CA 51.903 51.903 52.706 -0.803 RESID 173 (A): CB 17.894 17.894 20.395 -2.501 RESID 173 (A): H 8.343 8.343 8.753 -0.410 RESID 174 (T): N 112.925 112.925 114.445 -1.520 RESID 174 (T): CA 61.562 61.562 62.761 -1.199 RESID 174 (T): CB 69.156 69.156 66.305 2.851 RESID 174 (T): H 7.990 7.990 7.970 0.020 RESID 175 (Q): HA 4.425 4.425 4.168 0.257 RESID 175 (Q): CA 55.430 55.430 56.337 -0.907 RESID 175 (Q): CB 28.460 28.460 27.537 0.923 N HA C CA CB H RESID 81 (L): 5.009 ----- ----- ----- -2.150 0.085 RESID 84 (G): ----- ----- ----- 0.576 ----- ----- RESID 85 (V): -1.133 ----- ----- 0.560 2.123 0.272 RESID 86 (S): ----- ----- ----- -1.822 0.904 ----- RESID 87 (E): 4.955 ----- ----- -2.286 ----- ----- RESID 88 (I): ----- ----- ----- -1.321 -3.245 ----- RESID 89 (R): 1.490 ----- ----- -1.273 -0.939 -0.131 RESID 93 (D): ----- 0.168 ----- -0.295 -0.579 ----- RESID 94 (R): 3.309 0.228 ----- -0.280 0.455 -0.443 RESID 95 (W): 2.027 ----- ----- -0.470 -2.134 -0.419 RESID 96 (R): ----- 0.133 ----- -0.174 1.618 ----- RESID 97 (V): -7.759 0.061 ----- -2.122 -2.433 -0.765 RESID 98 (S): -1.953 ----- ----- -0.386 0.821 ----- RESID 99 (L): -2.558 ----- ----- -0.890 -0.530 -0.130 RESID 100 (D): ----- ----- ----- -0.664 -2.164 ----- RESID 101 (V): 3.054 ----- ----- -5.170 -2.423 0.624 RESID 102 (N): -0.822 ----- ----- 1.985 1.205 -0.472 RESID 103 (H): -4.734 0.139 ----- -1.162 0.812 0.183 RESID 104 (F): 1.877 ----- ----- -0.502 0.140 0.908 RESID 105 (A): 4.099 ----- ----- -0.289 -2.272 0.995 RESID 106 (P): ----- ----- ----- 1.741 -1.914 ----- RESID 107 (D): -9.251 ----- ----- -1.598 -2.111 -0.307 RESID 108 (E): -0.939 ----- ----- -0.064 0.276 -0.251 RESID 109 (L): -0.971 ----- ----- -0.655 -0.302 -0.459 RESID 110 (T): -6.430 ----- ----- -0.874 0.965 ----- RESID 111 (V): -3.433 0.459 ----- -0.081 0.867 -0.345 RESID 112 (K): -1.461 ----- ----- -0.295 0.734 0.714 RESID 113 (T): -1.945 ----- ----- -2.023 -0.057 -0.178 RESID 114 (K): -2.265 ----- ----- 0.749 0.672 -0.495 RESID 115 (D): -1.146 0.042 ----- -0.236 -1.042 0.051 RESID 116 (G): -1.073 ----- ----- 0.296 ----- -0.119 RESID 117 (V): -1.905 0.294 ----- -0.641 2.811 -0.394 RESID 118 (V): -3.687 0.305 ----- -1.593 -0.486 ----- RESID 119 (E): 1.454 ----- ----- -0.633 -2.086 1.116 RESID 120 (I): 4.454 ----- ----- 0.096 -0.059 1.408 RESID 121 (T): -3.007 ----- ----- -1.030 2.050 -0.056 RESID 122 (G): -1.753 ----- ----- -1.365 ----- -1.491 RESID 123 (K): -2.833 ----- ----- 1.391 -2.481 0.182 RESID 124 (H): -0.360 ----- ----- -0.848 -0.054 0.668 RESID 125 (E): -4.482 0.271 ----- -2.541 -1.139 ----- RESID 126 (E): -0.856 0.289 ----- -0.248 -0.178 0.357 RESID 127 (R): -0.321 0.361 ----- -0.930 -0.136 0.828 RESID 128 (Q): 0.075 -0.095 ----- -0.412 -0.798 0.139 RESID 129 (D): 0.040 ----- ----- -1.602 -2.528 0.248 RESID 130 (E): -6.120 -0.127 ----- -0.388 -1.207 -0.221 RESID 131 (H): -0.125 0.256 ----- -0.183 2.073 -0.366 RESID 132 (G): 1.248 ----- ----- 1.162 ----- -0.385 RESID 133 (Y): 2.354 ----- ----- -0.099 2.357 0.328 RESID 134 (I): -8.656 ----- ----- -2.823 1.908 1.006 RESID 135 (S): -0.556 ----- ----- -0.793 0.864 ----- RESID 136 (R): -8.411 ----- ----- 0.891 4.599 -2.695 RESID 137 (C): 0.026 ----- ----- -1.218 12.674 1.415 RESID 138 (F): -4.208 ----- ----- -0.056 -0.771 -0.174 RESID 139 (T): -1.491 ----- ----- 1.255 1.889 -0.130 RESID 140 (R): 2.889 ----- ----- -1.472 1.306 1.582 RESID 141 (K): -2.594 0.763 ----- -1.649 1.284 -0.051 RESID 142 (Y): -7.074 ----- ----- 1.911 2.688 -0.221 RESID 143 (T): -2.709 ----- ----- -0.002 0.803 0.368 RESID 144 (L): 1.008 ----- ----- 0.210 -2.119 0.377 RESID 146 (P): ----- ----- ----- -1.515 0.153 ----- RESID 147 (G): 1.812 ----- ----- -1.040 ----- 0.537 RESID 148 (V): -2.907 0.074 ----- -1.260 -1.477 -0.777 RESID 149 (D): 5.841 ----- ----- -3.776 0.496 0.453 RESID 150 (P): ----- -0.275 ----- -0.252 -0.827 ----- RESID 151 (T): 0.942 ----- ----- -0.080 0.560 -0.187 RESID 152 (Q): 0.913 -0.070 ----- -0.961 -2.262 ----- RESID 153 (V): -1.868 0.433 ----- 0.078 -0.511 -0.648 RESID 154 (S): 1.611 ----- ----- -1.194 1.722 1.286 RESID 155 (S): -1.056 ----- ----- -0.857 0.353 0.220 RESID 156 (S): -4.170 ----- ----- -0.579 -0.278 -0.314 RESID 157 (L): 3.157 ----- ----- -1.170 -1.998 0.196 RESID 158 (S): 2.992 ----- ----- 0.885 -1.404 0.398 RESID 159 (P): ----- ----- ----- -0.731 -1.547 ----- RESID 160 (E): -2.908 0.124 ----- 0.100 0.767 -0.601 RESID 161 (G): 1.637 ----- ----- 0.079 ----- 0.165 RESID 162 (T): -2.071 ----- ----- 0.144 -0.934 0.026 RESID 163 (L): -25.719 ----- ----- 0.724 -0.080 0.454 RESID 164 (T): 3.132 ----- ----- 0.401 0.521 0.138 RESID 165 (V): 7.237 -0.119 ----- 0.145 -2.256 -0.419 RESID 166 (E): -6.670 0.630 ----- -0.353 2.192 0.374 RESID 167 (A): -3.460 ----- ----- -0.429 -0.163 1.162 RESID 168 (P): ----- -0.430 ----- -0.147 -0.437 ----- RESID 169 (M): -2.517 ----- ----- 0.001 -2.087 -0.141 RESID 170 (P): ----- -0.007 ----- -0.777 -0.651 ----- RESID 171 (K): -2.858 0.200 ----- -0.533 0.370 -0.117 RESID 172 (L): -2.026 ----- ----- -1.237 0.706 -0.037 RESID 173 (A): 0.129 ----- ----- -0.803 -2.501 -0.410 RESID 174 (T): -1.520 ----- ----- -1.199 2.851 0.020 RESID 175 (Q): ----- 0.257 ----- -0.907 0.923 ----- DATA CS_STAT_INFO N RMS: 4.613 ppm Count: 76 Average Difference: 1.316 +/- 4.451 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 32 Average Difference: -0.210 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 89 Average Difference: 0.576 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 2.107 ppm Count: 83 Average Difference: -0.047 +/- 2.120 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 69 Average Difference: -0.071 +/- 0.676 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 54.760 0.276 RESID 80 (Q): CB 28.313 28.313 29.936 -1.623 RESID 81 (L): N 125.126 125.126 122.803 2.323 RESID 81 (L): CB 41.212 41.212 39.225 1.987 RESID 81 (L): H 8.563 8.563 8.454 0.109 RESID 84 (G): CA 44.806 44.806 45.519 -0.713 RESID 85 (V): N 120.010 120.010 120.654 -0.644 RESID 85 (V): CA 62.182 62.182 61.893 0.289 RESID 85 (V): CB 31.766 31.766 29.465 2.301 RESID 85 (V): H 7.975 7.975 8.316 -0.341 RESID 86 (S): CA 57.128 57.128 58.637 -1.509 RESID 86 (S): CB 63.886 63.886 64.068 -0.182 RESID 87 (E): N 124.764 124.764 125.072 -0.308 RESID 87 (E): CA 55.702 55.702 55.738 -0.036 RESID 88 (I): CA 59.909 59.909 61.578 -1.669 RESID 88 (I): CB 35.909 35.909 35.388 0.521 RESID 89 (R): N 126.800 126.800 122.993 3.807 RESID 89 (R): CA 54.024 54.024 57.443 -3.418 RESID 89 (R): CB 30.285 30.285 30.453 -0.168 RESID 89 (R): H 8.231 8.231 8.512 -0.281 RESID 93 (D): HA 4.745 4.745 4.514 0.231 RESID 93 (D): CA 53.541 53.541 52.718 0.823 RESID 93 (D): CB 41.335 41.335 41.429 -0.094 RESID 94 (R): N 121.910 121.910 119.070 2.840 RESID 94 (R): HA 4.823 4.823 4.533 0.290 RESID 94 (R): CA 54.982 54.982 55.529 -0.547 RESID 94 (R): CB 32.387 32.387 29.212 3.175 RESID 94 (R): H 7.811 7.811 8.637 -0.826 RESID 95 (W): N 129.134 129.134 127.535 1.599 RESID 95 (W): CA 55.731 55.731 56.282 -0.551 RESID 95 (W): CB 29.371 29.371 31.526 -2.155 RESID 95 (W): H 9.067 9.067 9.276 -0.209 RESID 96 (R): HA 5.022 5.022 4.870 0.152 RESID 96 (R): CA 55.252 55.252 55.182 0.070 RESID 96 (R): CB 32.455 32.455 31.203 1.252 RESID 97 (V): N 119.924 119.924 127.706 -7.782 RESID 97 (V): HA 4.474 4.474 4.381 0.093 RESID 97 (V): CA 58.208 58.208 59.993 -1.785 RESID 97 (V): CB 34.114 34.114 35.163 -1.049 RESID 97 (V): H 8.316 8.316 8.791 -0.475 RESID 98 (S): N 116.475 116.475 117.383 -0.908 RESID 98 (S): CA 56.851 56.851 57.368 -0.517 RESID 98 (S): CB 66.291 66.291 65.237 1.054 RESID 99 (L): N 122.870 122.870 125.465 -2.595 RESID 99 (L): CA 53.560 53.560 53.974 -0.414 RESID 99 (L): CB 44.394 44.394 42.721 1.673 RESID 99 (L): H 9.161 9.161 9.266 -0.105 RESID 100 (D): CA 53.766 53.766 55.957 -2.191 RESID 100 (D): CB 39.856 39.856 40.963 -1.107 RESID 101 (V): N 121.612 121.612 117.530 4.082 RESID 101 (V): CA 58.728 58.728 62.704 -3.976 RESID 101 (V): CB 30.010 30.010 32.459 -2.449 RESID 101 (V): H 8.484 8.484 8.641 -0.157 RESID 102 (N): N 118.997 118.997 119.862 -0.865 RESID 102 (N): CA 56.518 56.518 54.728 1.790 RESID 102 (N): CB 38.488 38.488 38.008 0.479 RESID 102 (N): H 8.010 8.010 8.318 -0.308 RESID 103 (H): N 114.123 114.123 117.252 -3.129 RESID 103 (H): HA 4.290 4.290 4.411 -0.121 RESID 103 (H): CA 57.386 57.386 57.980 -0.594 RESID 103 (H): CB 29.639 29.639 28.265 1.374 RESID 103 (H): H 7.817 7.817 7.663 0.154 RESID 104 (F): N 117.452 117.452 118.937 -1.485 RESID 104 (F): CA 57.411 57.411 58.926 -1.515 RESID 104 (F): CB 40.120 40.120 40.259 -0.139 RESID 104 (F): H 8.315 8.315 7.778 0.537 RESID 105 (A): N 126.820 126.820 121.949 4.871 RESID 105 (A): CA 49.383 49.383 48.912 0.471 RESID 105 (A): CB 17.252 17.252 18.981 -1.729 RESID 105 (A): H 9.290 9.290 8.139 1.151 RESID 106 (P): CA 65.904 65.904 64.583 1.321 RESID 106 (P): CB 30.445 30.445 32.341 -1.896 RESID 107 (D): N 110.250 110.250 119.427 -9.177 RESID 107 (D): CA 53.849 53.849 55.551 -1.702 RESID 107 (D): CB 38.993 38.993 40.812 -1.819 RESID 107 (D): H 8.122 8.122 8.656 -0.534 RESID 108 (E): N 120.254 120.254 120.942 -0.688 RESID 108 (E): CA 55.584 55.584 56.044 -0.460 RESID 108 (E): CB 28.838 28.838 28.122 0.716 RESID 108 (E): H 8.164 8.164 8.546 -0.382 RESID 109 (L): N 120.135 120.135 122.778 -2.643 RESID 109 (L): CA 52.717 52.717 53.599 -0.882 RESID 109 (L): CB 45.419 45.419 45.780 -0.361 RESID 109 (L): H 7.113 7.113 7.598 -0.485 RESID 110 (T): N 115.508 115.508 122.288 -6.780 RESID 110 (T): CA 60.148 60.148 60.761 -0.613 RESID 110 (T): CB 71.203 71.203 70.572 0.631 RESID 111 (V): N 124.271 124.271 126.642 -2.371 RESID 111 (V): HA 4.824 4.824 4.262 0.562 RESID 111 (V): CA 61.069 61.069 61.491 -0.422 RESID 111 (V): CB 32.613 32.613 32.137 0.476 RESID 111 (V): H 8.448 8.448 8.758 -0.310 RESID 112 (K): N 127.684 127.684 129.310 -1.626 RESID 112 (K): CA 54.406 54.406 54.905 -0.499 RESID 112 (K): CB 35.342 35.342 34.513 0.829 RESID 112 (K): H 9.060 9.060 8.541 0.519 RESID 113 (T): N 118.383 118.383 120.182 -1.799 RESID 113 (T): CA 60.487 60.487 61.832 -1.345 RESID 113 (T): CB 68.992 68.992 69.418 -0.426 RESID 113 (T): H 8.536 8.536 8.596 -0.060 RESID 114 (K): N 125.354 125.354 126.774 -1.420 RESID 114 (K): CA 55.481 55.481 55.117 0.364 RESID 114 (K): CB 33.686 33.686 33.742 -0.056 RESID 114 (K): H 8.650 8.650 8.987 -0.337 RESID 115 (D): N 124.373 124.373 128.654 -4.281 RESID 115 (D): HA 4.373 4.373 4.368 0.005 RESID 115 (D): CA 55.485 55.485 55.498 -0.013 RESID 115 (D): CB 39.176 39.176 39.891 -0.715 RESID 115 (D): H 9.018 9.018 9.143 -0.125 RESID 116 (G): N 105.265 105.265 104.287 0.978 RESID 116 (G): CA 45.343 45.343 45.092 0.251 RESID 116 (G): H 8.677 8.677 8.160 0.517 RESID 117 (V): N 120.174 120.174 122.106 -1.932 RESID 117 (V): HA 5.008 5.008 4.535 0.473 RESID 117 (V): CA 59.834 59.834 62.859 -3.025 RESID 117 (V): CB 34.800 34.800 32.428 2.372 RESID 117 (V): H 7.790 7.790 8.274 -0.484 RESID 118 (V): N 125.349 125.349 129.703 -4.354 RESID 118 (V): HA 4.676 4.676 4.325 0.351 RESID 118 (V): CA 60.349 60.349 62.266 -1.917 RESID 118 (V): CB 32.602 32.602 32.689 -0.087 RESID 119 (E): N 128.922 128.922 129.193 -0.271 RESID 119 (E): CA 53.883 53.883 54.376 -0.493 RESID 119 (E): CB 32.066 32.066 33.521 -1.455 RESID 119 (E): H 9.417 9.417 8.372 1.045 RESID 120 (I): N 129.583 129.583 124.684 4.899 RESID 120 (I): CA 59.681 59.681 57.935 1.746 RESID 120 (I): CB 40.042 40.042 39.149 0.893 RESID 120 (I): H 9.616 9.616 8.440 1.176 RESID 121 (T): N 121.955 121.955 121.931 0.024 RESID 121 (T): CA 59.950 59.950 61.035 -1.085 RESID 121 (T): CB 70.943 70.943 70.144 0.799 RESID 121 (T): H 8.686 8.686 8.862 -0.176 RESID 122 (G): N 111.809 111.809 113.142 -1.333 RESID 122 (G): CA 43.346 43.346 44.653 -1.307 RESID 122 (G): H 6.961 6.961 8.591 -1.630 RESID 123 (K): N 122.817 122.817 125.560 -2.743 RESID 123 (K): CA 56.015 56.015 54.556 1.459 RESID 123 (K): CB 33.748 33.748 35.374 -1.626 RESID 123 (K): H 8.041 8.041 7.912 0.129 RESID 124 (H): N 122.330 122.330 124.424 -2.094 RESID 124 (H): CA 53.525 53.525 54.970 -1.445 RESID 124 (H): CB 32.205 32.205 33.246 -1.041 RESID 124 (H): H 9.090 9.090 8.294 0.796 RESID 125 (E): N 122.817 122.817 124.905 -2.088 RESID 125 (E): HA 4.418 4.418 4.117 0.301 RESID 125 (E): CA 54.377 54.377 56.804 -2.427 RESID 125 (E): CB 29.304 29.304 30.475 -1.171 RESID 126 (E): N 118.410 118.410 119.855 -1.445 RESID 126 (E): HA 4.155 4.155 4.075 0.080 RESID 126 (E): CA 57.815 57.815 58.093 -0.278 RESID 126 (E): CB 29.373 29.373 29.544 -0.171 RESID 126 (E): H 8.800 8.800 8.550 0.250 RESID 127 (R): N 124.867 124.867 125.098 -0.231 RESID 127 (R): HA 4.880 4.880 4.580 0.300 RESID 127 (R): CA 53.544 53.544 54.356 -0.812 RESID 127 (R): CB 32.379 32.379 32.049 0.330 RESID 127 (R): H 8.921 8.921 8.405 0.516 RESID 128 (Q): N 122.883 122.883 124.082 -1.199 RESID 128 (Q): HA 4.503 4.503 4.465 0.038 RESID 128 (Q): CA 55.175 55.175 55.781 -0.606 RESID 128 (Q): CB 28.933 28.933 29.674 -0.741 RESID 128 (Q): H 8.758 8.758 8.621 0.137 RESID 129 (D): N 128.171 128.171 127.770 0.401 RESID 129 (D): CA 51.655 51.655 53.141 -1.486 RESID 129 (D): CB 41.155 41.155 44.269 -3.114 RESID 129 (D): H 8.892 8.892 8.893 -0.001 RESID 130 (E): N 114.822 114.822 120.522 -5.700 RESID 130 (E): HA 3.947 3.947 3.943 0.004 RESID 130 (E): CA 58.201 58.201 57.992 0.209 RESID 130 (E): CB 28.013 28.013 29.028 -1.015 RESID 130 (E): H 8.799 8.799 8.888 -0.089 RESID 131 (H): N 115.145 115.145 114.874 0.271 RESID 131 (H): HA 4.980 4.980 4.880 0.100 RESID 131 (H): CA 55.377 55.377 55.355 0.022 RESID 131 (H): CB 32.300 32.300 29.330 2.970 RESID 131 (H): H 7.794 7.794 7.948 -0.154 RESID 132 (G): N 108.839 108.839 107.981 0.858 RESID 132 (G): CA 45.750 45.750 44.721 1.028 RESID 132 (G): H 7.516 7.516 7.909 -0.393 RESID 133 (Y): N 122.032 122.032 120.123 1.909 RESID 133 (Y): CA 56.072 56.072 55.757 0.315 RESID 133 (Y): CB 41.340 41.340 38.992 2.348 RESID 133 (Y): H 8.355 8.355 8.229 0.126 RESID 134 (I): N 118.356 118.356 125.366 -7.010 RESID 134 (I): CA 57.630 57.630 60.101 -2.471 RESID 134 (I): CB 41.527 41.527 40.981 0.546 RESID 134 (I): H 8.949 8.949 8.944 0.005 RESID 135 (S): N 123.022 123.022 122.824 0.198 RESID 135 (S): CA 56.890 56.890 57.569 -0.679 RESID 135 (S): CB 65.803 65.803 64.431 1.372 RESID 136 (R): N 114.983 114.983 122.740 -7.757 RESID 136 (R): CA 55.300 55.300 54.945 0.355 RESID 136 (R): CB 36.804 36.804 33.366 3.438 RESID 136 (R): H 5.916 5.916 8.348 -2.432 RESID 137 (C): N 117.966 117.966 117.827 0.139 RESID 137 (C): CA 55.918 55.918 56.292 -0.374 RESID 137 (C): CB 41.577 41.577 29.179 12.398 RESID 137 (C): H 9.616 9.616 8.189 1.427 RESID 138 (F): N 120.959 120.959 124.165 -3.206 RESID 138 (F): CA 57.921 57.921 57.697 0.225 RESID 138 (F): CB 40.796 40.796 41.558 -0.762 RESID 138 (F): H 9.306 9.306 9.570 -0.264 RESID 139 (T): N 115.870 115.870 118.641 -2.771 RESID 139 (T): CA 62.202 62.202 60.666 1.536 RESID 139 (T): CB 71.765 71.765 70.099 1.667 RESID 139 (T): H 8.336 8.336 8.668 -0.332 RESID 140 (R): N 129.223 129.223 127.007 2.216 RESID 140 (R): CA 53.286 53.286 55.087 -1.801 RESID 140 (R): CB 32.505 32.505 31.921 0.585 RESID 140 (R): H 9.858 9.858 8.258 1.600 RESID 141 (K): N 123.968 123.968 126.356 -2.388 RESID 141 (K): HA 5.677 5.677 4.996 0.681 RESID 141 (K): CA 53.931 53.931 55.740 -1.809 RESID 141 (K): CB 35.675 35.675 34.438 1.237 RESID 141 (K): H 8.788 8.788 8.885 -0.097 RESID 142 (Y): N 121.120 121.120 128.163 -7.043 RESID 142 (Y): CA 55.983 55.983 55.120 0.863 RESID 142 (Y): CB 41.189 41.189 38.775 2.414 RESID 142 (Y): H 9.335 9.335 9.594 -0.259 RESID 143 (T): N 119.260 119.260 122.325 -3.065 RESID 143 (T): CA 62.091 62.091 63.416 -1.325 RESID 143 (T): CB 68.728 68.728 68.458 0.270 RESID 143 (T): H 8.907 8.907 8.950 -0.043 RESID 144 (L): N 128.655 128.655 128.816 -0.161 RESID 144 (L): CA 52.057 52.057 51.617 0.440 RESID 144 (L): CB 40.611 40.611 43.368 -2.757 RESID 144 (L): H 8.190 8.190 8.308 -0.118 RESID 146 (P): CA 62.697 62.697 62.418 0.279 RESID 146 (P): CB 30.337 30.337 30.085 0.252 RESID 147 (G): N 109.243 109.243 106.094 3.149 RESID 147 (G): CA 44.659 44.659 45.707 -1.048 RESID 147 (G): H 8.473 8.473 7.554 0.919 RESID 148 (V): N 120.323 120.323 121.501 -1.178 RESID 148 (V): HA 3.867 3.867 4.267 -0.400 RESID 148 (V): CA 62.132 62.132 61.711 0.421 RESID 148 (V): CB 30.798 30.798 35.708 -4.910 RESID 148 (V): H 7.020 7.020 7.228 -0.208 RESID 149 (D): N 130.411 130.411 128.366 2.045 RESID 149 (D): CA 49.931 49.931 51.976 -2.045 RESID 149 (D): CB 40.925 40.925 42.871 -1.946 RESID 149 (D): H 8.798 8.798 8.558 0.240 RESID 150 (P): HA 4.039 4.039 4.601 -0.562 RESID 150 (P): CA 64.379 64.379 63.846 0.533 RESID 150 (P): CB 31.158 31.158 32.635 -1.477 RESID 151 (T): N 108.501 108.501 111.270 -2.769 RESID 151 (T): CA 63.540 63.540 63.427 0.113 RESID 151 (T): CB 68.784 68.784 69.560 -0.776 RESID 151 (T): H 8.295 8.295 8.363 -0.068 RESID 152 (Q): N 119.655 119.655 120.502 -0.847 RESID 152 (Q): HA 4.433 4.433 4.464 -0.031 RESID 152 (Q): CA 54.247 54.247 55.596 -1.349 RESID 152 (Q): CB 28.118 28.118 29.607 -1.489 RESID 153 (V): N 120.424 120.424 120.416 0.008 RESID 153 (V): HA 4.584 4.584 4.196 0.388 RESID 153 (V): CA 62.129 62.129 61.453 0.676 RESID 153 (V): CB 30.632 30.632 31.582 -0.950 RESID 153 (V): H 6.881 6.881 7.934 -1.053 RESID 154 (S): N 124.948 124.948 123.837 1.111 RESID 154 (S): CA 56.292 56.292 57.524 -1.232 RESID 154 (S): CB 66.028 66.028 64.822 1.206 RESID 154 (S): H 9.507 9.507 8.450 1.057 RESID 155 (S): N 114.211 114.211 115.206 -0.995 RESID 155 (S): CA 56.407 56.407 57.802 -1.395 RESID 155 (S): CB 66.880 66.880 66.476 0.404 RESID 155 (S): H 8.390 8.390 8.134 0.256 RESID 156 (S): N 114.400 114.400 119.204 -4.804 RESID 156 (S): CA 57.035 57.035 57.606 -0.571 RESID 156 (S): CB 65.136 65.136 65.231 -0.095 RESID 156 (S): H 8.679 8.679 9.022 -0.343 RESID 157 (L): N 127.132 127.132 124.334 2.798 RESID 157 (L): CA 52.943 52.943 53.385 -0.442 RESID 157 (L): CB 43.606 43.606 45.711 -2.105 RESID 157 (L): H 8.623 8.623 8.378 0.245 RESID 158 (S): N 124.449 124.449 117.875 6.574 RESID 158 (S): CA 55.551 55.551 54.746 0.805 RESID 158 (S): CB 63.266 63.266 65.276 -2.010 RESID 158 (S): H 8.926 8.926 8.220 0.706 RESID 159 (P): CA 64.391 64.391 64.754 -0.363 RESID 159 (P): CB 30.274 30.274 31.862 -1.588 RESID 160 (E): N 113.862 113.862 115.346 -1.484 RESID 160 (E): HA 4.315 4.315 4.301 0.014 RESID 160 (E): CA 56.071 56.071 55.743 0.328 RESID 160 (E): CB 28.031 28.031 28.225 -0.194 RESID 160 (E): H 7.884 7.884 8.242 -0.358 RESID 161 (G): N 108.198 108.198 108.831 -0.633 RESID 161 (G): CA 45.836 45.836 45.935 -0.099 RESID 161 (G): H 8.093 8.093 8.401 -0.308 RESID 162 (T): N 113.714 113.714 115.545 -1.831 RESID 162 (T): CA 61.051 61.051 60.573 0.478 RESID 162 (T): CB 68.924 68.924 69.437 -0.513 RESID 162 (T): H 7.436 7.436 7.440 -0.004 RESID 163 (L): N 106.660 106.660 131.806 -25.146 RESID 163 (L): CA 53.400 53.400 52.768 0.632 RESID 163 (L): CB 43.882 43.882 43.498 0.384 RESID 163 (L): H 9.571 9.571 8.616 0.955 RESID 164 (T): N 123.931 123.931 119.914 4.017 RESID 164 (T): CA 61.246 61.246 60.317 0.929 RESID 164 (T): CB 70.034 70.034 69.923 0.111 RESID 164 (T): H 9.165 9.165 9.215 -0.050 RESID 165 (V): N 128.872 128.872 120.786 8.086 RESID 165 (V): HA 4.887 4.887 4.924 -0.037 RESID 165 (V): CA 60.037 60.037 59.601 0.436 RESID 165 (V): CB 32.397 32.397 33.138 -0.741 RESID 165 (V): H 8.892 8.892 9.215 -0.323 RESID 166 (E): N 122.017 122.017 126.798 -4.781 RESID 166 (E): HA 5.976 5.976 5.553 0.423 RESID 166 (E): CA 53.604 53.604 54.155 -0.551 RESID 166 (E): CB 34.427 34.427 31.311 3.116 RESID 166 (E): H 8.973 8.973 8.399 0.574 RESID 167 (A): N 121.099 121.099 125.238 -4.139 RESID 167 (A): CA 49.696 49.696 50.856 -1.160 RESID 167 (A): CB 21.689 21.689 21.698 -0.009 RESID 167 (A): H 9.464 9.464 8.978 0.486 RESID 168 (P): HA 4.644 4.644 5.367 -0.723 RESID 168 (P): CA 62.139 62.139 62.461 -0.322 RESID 168 (P): CB 30.564 30.564 31.058 -0.494 RESID 169 (M): N 120.747 120.747 122.147 -1.400 RESID 169 (M): CA 51.702 51.702 52.035 -0.333 RESID 169 (M): CB 31.123 31.123 34.592 -3.469 RESID 169 (M): H 7.726 7.726 7.944 -0.218 RESID 170 (P): HA 4.401 4.401 4.337 0.064 RESID 170 (P): CA 62.148 62.148 62.647 -0.499 RESID 170 (P): CB 30.765 30.765 30.539 0.226 RESID 171 (K): N 123.033 123.033 125.273 -2.240 RESID 171 (K): HA 4.300 4.300 3.631 0.669 RESID 171 (K): CA 55.621 55.621 55.929 -0.309 RESID 171 (K): CB 31.856 31.856 31.133 0.723 RESID 171 (K): H 8.296 8.296 7.965 0.331 RESID 172 (L): N 124.281 124.281 122.942 1.339 RESID 172 (L): CA 54.400 54.400 56.532 -2.132 RESID 172 (L): CB 41.389 41.389 42.081 -0.692 RESID 172 (L): H 8.262 8.262 7.637 0.625 RESID 173 (A): N 125.260 125.260 123.353 1.907 RESID 173 (A): CA 51.903 51.903 52.562 -0.659 RESID 173 (A): CB 17.894 17.894 17.212 0.682 RESID 173 (A): H 8.343 8.343 8.666 -0.323 RESID 174 (T): N 112.925 112.925 113.472 -0.547 RESID 174 (T): CA 61.562 61.562 62.835 -1.273 RESID 174 (T): CB 69.156 69.156 69.210 -0.054 RESID 174 (T): H 7.990 7.990 8.097 -0.107 RESID 175 (Q): HA 4.425 4.425 4.513 -0.088 RESID 175 (Q): CA 55.430 55.430 54.922 0.508 RESID 175 (Q): CB 28.460 28.460 29.899 -1.439 N HA C CA CB H RESID 81 (L): 2.323 ----- ----- ----- 1.987 0.109 RESID 84 (G): ----- ----- ----- -0.713 ----- ----- RESID 85 (V): -0.644 ----- ----- 0.289 2.301 -0.341 RESID 86 (S): ----- ----- ----- -1.509 -0.182 ----- RESID 87 (E): -0.308 ----- ----- -0.036 ----- ----- RESID 88 (I): ----- ----- ----- -1.669 0.521 ----- RESID 89 (R): 3.807 ----- ----- -3.418 -0.168 -0.281 RESID 93 (D): ----- 0.231 ----- 0.823 -0.094 ----- RESID 94 (R): 2.840 0.290 ----- -0.547 3.175 -0.826 RESID 95 (W): 1.599 ----- ----- -0.551 -2.155 -0.209 RESID 96 (R): ----- 0.152 ----- 0.070 1.252 ----- RESID 97 (V): -7.782 0.093 ----- -1.785 -1.049 -0.475 RESID 98 (S): -0.908 ----- ----- -0.517 1.054 ----- RESID 99 (L): -2.595 ----- ----- -0.414 1.673 -0.105 RESID 100 (D): ----- ----- ----- -2.191 -1.107 ----- RESID 101 (V): 4.082 ----- ----- -3.976 -2.449 -0.157 RESID 102 (N): -0.865 ----- ----- 1.790 0.479 -0.308 RESID 103 (H): -3.129 -0.121 ----- -0.594 1.374 0.154 RESID 104 (F): -1.485 ----- ----- -1.515 -0.139 0.537 RESID 105 (A): 4.871 ----- ----- 0.471 -1.729 1.151 RESID 106 (P): ----- ----- ----- 1.321 -1.896 ----- RESID 107 (D): -9.177 ----- ----- -1.702 -1.819 -0.534 RESID 108 (E): -0.688 ----- ----- -0.460 0.716 -0.382 RESID 109 (L): -2.643 ----- ----- -0.882 -0.361 -0.485 RESID 110 (T): -6.780 ----- ----- -0.613 0.631 ----- RESID 111 (V): -2.371 0.562 ----- -0.422 0.476 -0.310 RESID 112 (K): -1.626 ----- ----- -0.499 0.829 0.519 RESID 113 (T): -1.799 ----- ----- -1.345 -0.426 -0.060 RESID 114 (K): -1.420 ----- ----- 0.364 -0.056 -0.337 RESID 115 (D): -4.281 0.005 ----- -0.013 -0.715 -0.125 RESID 116 (G): 0.978 ----- ----- 0.251 ----- 0.517 RESID 117 (V): -1.932 0.473 ----- -3.025 2.372 -0.484 RESID 118 (V): -4.354 0.351 ----- -1.917 -0.087 ----- RESID 119 (E): -0.271 ----- ----- -0.493 -1.455 1.045 RESID 120 (I): 4.899 ----- ----- 1.746 0.893 1.176 RESID 121 (T): 0.024 ----- ----- -1.085 0.799 -0.176 RESID 122 (G): -1.333 ----- ----- -1.307 ----- -1.630 RESID 123 (K): -2.743 ----- ----- 1.459 -1.626 0.129 RESID 124 (H): -2.094 ----- ----- -1.445 -1.041 0.796 RESID 125 (E): -2.088 0.301 ----- -2.427 -1.171 ----- RESID 126 (E): -1.445 0.080 ----- -0.278 -0.171 0.250 RESID 127 (R): -0.231 0.300 ----- -0.812 0.330 0.516 RESID 128 (Q): -1.199 0.038 ----- -0.606 -0.741 0.137 RESID 129 (D): 0.401 ----- ----- -1.486 -3.114 -0.001 RESID 130 (E): -5.700 0.004 ----- 0.209 -1.015 -0.089 RESID 131 (H): 0.271 0.100 ----- 0.022 2.970 -0.154 RESID 132 (G): 0.858 ----- ----- 1.028 ----- -0.393 RESID 133 (Y): 1.909 ----- ----- 0.315 2.348 0.126 RESID 134 (I): -7.010 ----- ----- -2.471 0.546 0.005 RESID 135 (S): 0.198 ----- ----- -0.679 1.372 ----- RESID 136 (R): -7.757 ----- ----- 0.355 3.438 -2.432 RESID 137 (C): 0.139 ----- ----- -0.374 12.398 1.427 RESID 138 (F): -3.206 ----- ----- 0.225 -0.762 -0.264 RESID 139 (T): -2.771 ----- ----- 1.536 1.667 -0.332 RESID 140 (R): 2.216 ----- ----- -1.801 0.585 1.600 RESID 141 (K): -2.388 0.681 ----- -1.809 1.237 -0.097 RESID 142 (Y): -7.043 ----- ----- 0.863 2.414 -0.259 RESID 143 (T): -3.065 ----- ----- -1.325 0.270 -0.043 RESID 144 (L): -0.161 ----- ----- 0.440 -2.757 -0.118 RESID 146 (P): ----- ----- ----- 0.279 0.252 ----- RESID 147 (G): 3.149 ----- ----- -1.048 ----- 0.919 RESID 148 (V): -1.178 -0.400 ----- 0.421 -4.910 -0.208 RESID 149 (D): 2.045 ----- ----- -2.045 -1.946 0.240 RESID 150 (P): ----- -0.562 ----- 0.533 -1.477 ----- RESID 151 (T): -2.769 ----- ----- 0.113 -0.776 -0.068 RESID 152 (Q): -0.847 -0.031 ----- -1.349 -1.489 ----- RESID 153 (V): 0.008 0.388 ----- 0.676 -0.950 -1.053 RESID 154 (S): 1.111 ----- ----- -1.232 1.206 1.057 RESID 155 (S): -0.995 ----- ----- -1.395 0.404 0.256 RESID 156 (S): -4.804 ----- ----- -0.571 -0.095 -0.343 RESID 157 (L): 2.798 ----- ----- -0.442 -2.105 0.245 RESID 158 (S): 6.574 ----- ----- 0.805 -2.010 0.706 RESID 159 (P): ----- ----- ----- -0.363 -1.588 ----- RESID 160 (E): -1.484 0.014 ----- 0.328 -0.194 -0.358 RESID 161 (G): -0.633 ----- ----- -0.099 ----- -0.308 RESID 162 (T): -1.831 ----- ----- 0.478 -0.513 -0.004 RESID 163 (L): -25.146 ----- ----- 0.632 0.384 0.955 RESID 164 (T): 4.017 ----- ----- 0.929 0.111 -0.050 RESID 165 (V): 8.086 -0.037 ----- 0.436 -0.741 -0.323 RESID 166 (E): -4.781 0.423 ----- -0.551 3.116 0.574 RESID 167 (A): -4.139 ----- ----- -1.160 -0.009 0.486 RESID 168 (P): ----- -0.723 ----- -0.322 -0.494 ----- RESID 169 (M): -1.400 ----- ----- -0.333 -3.469 -0.218 RESID 170 (P): ----- 0.064 ----- -0.499 0.226 ----- RESID 171 (K): -2.240 0.669 ----- -0.309 0.723 0.331 RESID 172 (L): 1.339 ----- ----- -2.132 -0.692 0.625 RESID 173 (A): 1.907 ----- ----- -0.659 0.682 -0.323 RESID 174 (T): -0.547 ----- ----- -1.273 -0.054 -0.107 RESID 175 (Q): ----- -0.088 ----- 0.508 -1.439 ----- DATA CS_STAT_INFO N RMS: 4.439 ppm Count: 76 Average Difference: 1.258 +/- 4.286 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 32 Average Difference: -0.158 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 89 Average Difference: 0.500 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 2.068 ppm Count: 83 Average Difference: -0.028 +/- 2.080 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 69 Average Difference: -0.026 +/- 0.643 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 57.130 -2.094 RESID 80 (Q): CB 28.313 28.313 28.948 -0.635 RESID 81 (L): N 125.126 125.126 121.283 3.843 RESID 81 (L): CB 41.212 41.212 41.533 -0.321 RESID 81 (L): H 8.563 8.563 8.702 -0.139 RESID 84 (G): CA 44.806 44.806 46.255 -1.449 RESID 85 (V): N 120.010 120.010 117.266 2.744 RESID 85 (V): CA 62.182 62.182 63.637 -1.455 RESID 85 (V): CB 31.766 31.766 31.685 0.081 RESID 85 (V): H 7.975 7.975 8.415 -0.440 RESID 86 (S): CA 57.128 57.128 57.768 -0.640 RESID 86 (S): CB 63.886 63.886 64.090 -0.204 RESID 87 (E): N 124.764 124.764 119.026 5.738 RESID 87 (E): CA 55.702 55.702 57.292 -1.590 RESID 88 (I): CA 59.909 59.909 61.518 -1.609 RESID 88 (I): CB 35.909 35.909 38.880 -2.970 RESID 89 (R): N 126.800 126.800 118.676 8.124 RESID 89 (R): CA 54.024 54.024 57.598 -3.574 RESID 89 (R): CB 30.285 30.285 28.666 1.619 RESID 89 (R): H 8.231 8.231 8.532 -0.301 RESID 93 (D): HA 4.745 4.745 4.679 0.066 RESID 93 (D): CA 53.541 53.541 52.780 0.761 RESID 93 (D): CB 41.335 41.335 41.618 -0.283 RESID 94 (R): N 121.910 121.910 119.401 2.509 RESID 94 (R): HA 4.823 4.823 4.552 0.271 RESID 94 (R): CA 54.982 54.982 55.624 -0.642 RESID 94 (R): CB 32.387 32.387 30.541 1.846 RESID 94 (R): H 7.811 7.811 8.603 -0.792 RESID 95 (W): N 129.134 129.134 125.641 3.493 RESID 95 (W): CA 55.731 55.731 54.746 0.985 RESID 95 (W): CB 29.371 29.371 30.876 -1.505 RESID 95 (W): H 9.067 9.067 9.457 -0.390 RESID 96 (R): HA 5.022 5.022 4.721 0.300 RESID 96 (R): CA 55.252 55.252 54.986 0.266 RESID 96 (R): CB 32.455 32.455 32.253 0.202 RESID 97 (V): N 119.924 119.924 126.535 -6.611 RESID 97 (V): HA 4.474 4.474 4.509 -0.035 RESID 97 (V): CA 58.208 58.208 59.865 -1.657 RESID 97 (V): CB 34.114 34.114 36.041 -1.927 RESID 97 (V): H 8.316 8.316 8.495 -0.179 RESID 98 (S): N 116.475 116.475 116.311 0.164 RESID 98 (S): CA 56.851 56.851 56.160 0.691 RESID 98 (S): CB 66.291 66.291 66.067 0.224 RESID 99 (L): N 122.870 122.870 122.607 0.263 RESID 99 (L): CA 53.560 53.560 54.244 -0.684 RESID 99 (L): CB 44.394 44.394 43.163 1.231 RESID 99 (L): H 9.161 9.161 8.436 0.725 RESID 100 (D): CA 53.766 53.766 55.857 -2.091 RESID 100 (D): CB 39.856 39.856 39.988 -0.132 RESID 101 (V): N 121.612 121.612 118.494 3.118 RESID 101 (V): CA 58.728 58.728 63.234 -4.506 RESID 101 (V): CB 30.010 30.010 33.012 -3.002 RESID 101 (V): H 8.484 8.484 8.251 0.233 RESID 102 (N): N 118.997 118.997 120.255 -1.258 RESID 102 (N): CA 56.518 56.518 54.872 1.646 RESID 102 (N): CB 38.488 38.488 38.354 0.134 RESID 102 (N): H 8.010 8.010 7.993 0.017 RESID 103 (H): N 114.123 114.123 119.743 -5.620 RESID 103 (H): HA 4.290 4.290 4.280 0.010 RESID 103 (H): CA 57.386 57.386 57.907 -0.521 RESID 103 (H): CB 29.639 29.639 27.369 2.270 RESID 103 (H): H 7.817 7.817 8.480 -0.663 RESID 104 (F): N 117.452 117.452 119.424 -1.972 RESID 104 (F): CA 57.411 57.411 59.452 -2.041 RESID 104 (F): CB 40.120 40.120 39.258 0.862 RESID 104 (F): H 8.315 8.315 7.670 0.645 RESID 105 (A): N 126.820 126.820 120.534 6.286 RESID 105 (A): CA 49.383 49.383 48.765 0.618 RESID 105 (A): CB 17.252 17.252 19.841 -2.589 RESID 105 (A): H 9.290 9.290 8.313 0.977 RESID 106 (P): CA 65.904 65.904 64.514 1.390 RESID 106 (P): CB 30.445 30.445 32.572 -2.127 RESID 107 (D): N 110.250 110.250 119.815 -9.565 RESID 107 (D): CA 53.849 53.849 56.187 -2.338 RESID 107 (D): CB 38.993 38.993 40.918 -1.925 RESID 107 (D): H 8.122 8.122 8.658 -0.536 RESID 108 (E): N 120.254 120.254 120.423 -0.169 RESID 108 (E): CA 55.584 55.584 56.123 -0.540 RESID 108 (E): CB 28.838 28.838 28.129 0.709 RESID 108 (E): H 8.164 8.164 8.543 -0.379 RESID 109 (L): N 120.135 120.135 122.380 -2.245 RESID 109 (L): CA 52.717 52.717 53.993 -1.276 RESID 109 (L): CB 45.419 45.419 45.417 0.002 RESID 109 (L): H 7.113 7.113 7.421 -0.308 RESID 110 (T): N 115.508 115.508 122.422 -6.914 RESID 110 (T): CA 60.148 60.148 61.186 -1.038 RESID 110 (T): CB 71.203 71.203 70.260 0.943 RESID 111 (V): N 124.271 124.271 127.821 -3.550 RESID 111 (V): HA 4.824 4.824 4.215 0.609 RESID 111 (V): CA 61.069 61.069 62.360 -1.291 RESID 111 (V): CB 32.613 32.613 32.409 0.204 RESID 111 (V): H 8.448 8.448 8.813 -0.365 RESID 112 (K): N 127.684 127.684 129.378 -1.694 RESID 112 (K): CA 54.406 54.406 54.797 -0.391 RESID 112 (K): CB 35.342 35.342 35.113 0.229 RESID 112 (K): H 9.060 9.060 8.247 0.813 RESID 113 (T): N 118.383 118.383 119.065 -0.682 RESID 113 (T): CA 60.487 60.487 62.090 -1.603 RESID 113 (T): CB 68.992 68.992 69.864 -0.872 RESID 113 (T): H 8.536 8.536 8.597 -0.061 RESID 114 (K): N 125.354 125.354 126.794 -1.440 RESID 114 (K): CA 55.481 55.481 54.803 0.678 RESID 114 (K): CB 33.686 33.686 33.789 -0.103 RESID 114 (K): H 8.650 8.650 9.169 -0.519 RESID 115 (D): N 124.373 124.373 127.709 -3.336 RESID 115 (D): HA 4.373 4.373 4.328 0.045 RESID 115 (D): CA 55.485 55.485 55.754 -0.269 RESID 115 (D): CB 39.176 39.176 39.915 -0.739 RESID 115 (D): H 9.018 9.018 9.252 -0.234 RESID 116 (G): N 105.265 105.265 104.986 0.279 RESID 116 (G): CA 45.343 45.343 45.030 0.313 RESID 116 (G): H 8.677 8.677 8.688 -0.011 RESID 117 (V): N 120.174 120.174 122.321 -2.147 RESID 117 (V): HA 5.008 5.008 4.573 0.435 RESID 117 (V): CA 59.834 59.834 61.908 -2.074 RESID 117 (V): CB 34.800 34.800 32.415 2.385 RESID 117 (V): H 7.790 7.790 8.373 -0.583 RESID 118 (V): N 125.349 125.349 129.054 -3.705 RESID 118 (V): HA 4.676 4.676 4.404 0.272 RESID 118 (V): CA 60.349 60.349 61.832 -1.483 RESID 118 (V): CB 32.602 32.602 32.996 -0.394 RESID 119 (E): N 128.922 128.922 128.905 0.017 RESID 119 (E): CA 53.883 53.883 54.687 -0.804 RESID 119 (E): CB 32.066 32.066 33.453 -1.387 RESID 119 (E): H 9.417 9.417 8.472 0.945 RESID 120 (I): N 129.583 129.583 125.136 4.447 RESID 120 (I): CA 59.681 59.681 58.238 1.443 RESID 120 (I): CB 40.042 40.042 38.476 1.566 RESID 120 (I): H 9.616 9.616 8.452 1.164 RESID 121 (T): N 121.955 121.955 121.923 0.032 RESID 121 (T): CA 59.950 59.950 61.091 -1.141 RESID 121 (T): CB 70.943 70.943 69.823 1.120 RESID 121 (T): H 8.686 8.686 9.111 -0.425 RESID 122 (G): N 111.809 111.809 112.384 -0.575 RESID 122 (G): CA 43.346 43.346 45.260 -1.914 RESID 122 (G): H 6.961 6.961 8.200 -1.239 RESID 123 (K): N 122.817 122.817 126.066 -3.249 RESID 123 (K): CA 56.015 56.015 54.509 1.506 RESID 123 (K): CB 33.748 33.748 34.516 -0.768 RESID 123 (K): H 8.041 8.041 7.854 0.188 RESID 124 (H): N 122.330 122.330 122.790 -0.460 RESID 124 (H): CA 53.525 53.525 54.144 -0.619 RESID 124 (H): CB 32.205 32.205 31.403 0.802 RESID 124 (H): H 9.090 9.090 8.375 0.715 RESID 125 (E): N 122.817 122.817 119.441 3.376 RESID 125 (E): HA 4.418 4.418 4.194 0.224 RESID 125 (E): CA 54.377 54.377 55.608 -1.231 RESID 125 (E): CB 29.304 29.304 30.810 -1.506 RESID 126 (E): N 118.410 118.410 121.503 -3.093 RESID 126 (E): HA 4.155 4.155 3.890 0.265 RESID 126 (E): CA 57.815 57.815 57.311 0.504 RESID 126 (E): CB 29.373 29.373 29.010 0.363 RESID 126 (E): H 8.800 8.800 8.585 0.215 RESID 127 (R): N 124.867 124.867 126.113 -1.246 RESID 127 (R): HA 4.880 4.880 4.521 0.359 RESID 127 (R): CA 53.544 53.544 54.879 -1.335 RESID 127 (R): CB 32.379 32.379 32.111 0.268 RESID 127 (R): H 8.921 8.921 7.699 1.222 RESID 128 (Q): N 122.883 122.883 124.013 -1.130 RESID 128 (Q): HA 4.503 4.503 4.540 -0.037 RESID 128 (Q): CA 55.175 55.175 55.780 -0.605 RESID 128 (Q): CB 28.933 28.933 29.438 -0.505 RESID 128 (Q): H 8.758 8.758 8.623 0.135 RESID 129 (D): N 128.171 128.171 128.345 -0.174 RESID 129 (D): CA 51.655 51.655 52.946 -1.291 RESID 129 (D): CB 41.155 41.155 43.343 -2.188 RESID 129 (D): H 8.892 8.892 8.709 0.183 RESID 130 (E): N 114.822 114.822 119.147 -4.325 RESID 130 (E): HA 3.947 3.947 4.154 -0.207 RESID 130 (E): CA 58.201 58.201 57.967 0.234 RESID 130 (E): CB 28.013 28.013 30.059 -2.046 RESID 130 (E): H 8.799 8.799 8.628 0.171 RESID 131 (H): N 115.145 115.145 117.507 -2.362 RESID 131 (H): HA 4.980 4.980 4.689 0.291 RESID 131 (H): CA 55.377 55.377 55.436 -0.059 RESID 131 (H): CB 32.300 32.300 29.781 2.519 RESID 131 (H): H 7.794 7.794 7.937 -0.143 RESID 132 (G): N 108.839 108.839 108.858 -0.019 RESID 132 (G): CA 45.750 45.750 44.456 1.294 RESID 132 (G): H 7.516 7.516 7.621 -0.105 RESID 133 (Y): N 122.032 122.032 120.626 1.406 RESID 133 (Y): CA 56.072 56.072 56.147 -0.075 RESID 133 (Y): CB 41.340 41.340 39.325 2.015 RESID 133 (Y): H 8.355 8.355 7.989 0.366 RESID 134 (I): N 118.356 118.356 122.994 -4.638 RESID 134 (I): CA 57.630 57.630 60.335 -2.705 RESID 134 (I): CB 41.527 41.527 40.810 0.717 RESID 134 (I): H 8.949 8.949 9.015 -0.066 RESID 135 (S): N 123.022 123.022 124.016 -0.994 RESID 135 (S): CA 56.890 56.890 56.923 -0.034 RESID 135 (S): CB 65.803 65.803 64.317 1.486 RESID 136 (R): N 114.983 114.983 120.810 -5.827 RESID 136 (R): CA 55.300 55.300 55.334 -0.034 RESID 136 (R): CB 36.804 36.804 33.666 3.138 RESID 136 (R): H 5.916 5.916 8.078 -2.162 RESID 137 (C): N 117.966 117.966 118.774 -0.808 RESID 137 (C): CA 55.918 55.918 56.219 -0.301 RESID 137 (C): CB 41.577 41.577 28.558 13.019 RESID 137 (C): H 9.616 9.616 8.460 1.156 RESID 138 (F): N 120.959 120.959 125.901 -4.942 RESID 138 (F): CA 57.921 57.921 57.198 0.723 RESID 138 (F): CB 40.796 40.796 39.972 0.824 RESID 138 (F): H 9.306 9.306 9.661 -0.355 RESID 139 (T): N 115.870 115.870 120.186 -4.316 RESID 139 (T): CA 62.202 62.202 61.410 0.792 RESID 139 (T): CB 71.765 71.765 70.035 1.730 RESID 139 (T): H 8.336 8.336 8.278 0.058 RESID 140 (R): N 129.223 129.223 125.508 3.715 RESID 140 (R): CA 53.286 53.286 55.692 -2.406 RESID 140 (R): CB 32.505 32.505 34.044 -1.539 RESID 140 (R): H 9.858 9.858 8.353 1.505 RESID 141 (K): N 123.968 123.968 124.900 -0.932 RESID 141 (K): HA 5.677 5.677 5.010 0.667 RESID 141 (K): CA 53.931 53.931 56.048 -2.117 RESID 141 (K): CB 35.675 35.675 35.129 0.546 RESID 141 (K): H 8.788 8.788 8.729 0.059 RESID 142 (Y): N 121.120 121.120 127.488 -6.368 RESID 142 (Y): CA 55.983 55.983 55.496 0.487 RESID 142 (Y): CB 41.189 41.189 39.590 1.599 RESID 142 (Y): H 9.335 9.335 9.701 -0.366 RESID 143 (T): N 119.260 119.260 121.374 -2.114 RESID 143 (T): CA 62.091 62.091 62.010 0.081 RESID 143 (T): CB 68.728 68.728 68.073 0.655 RESID 143 (T): H 8.907 8.907 8.586 0.321 RESID 144 (L): N 128.655 128.655 127.951 0.704 RESID 144 (L): CA 52.057 52.057 51.627 0.430 RESID 144 (L): CB 40.611 40.611 42.929 -2.318 RESID 144 (L): H 8.190 8.190 8.098 0.092 RESID 146 (P): CA 62.697 62.697 64.187 -1.490 RESID 146 (P): CB 30.337 30.337 30.136 0.202 RESID 147 (G): N 109.243 109.243 106.843 2.400 RESID 147 (G): CA 44.659 44.659 45.624 -0.965 RESID 147 (G): H 8.473 8.473 7.859 0.614 RESID 148 (V): N 120.323 120.323 122.902 -2.579 RESID 148 (V): HA 3.867 3.867 3.449 0.418 RESID 148 (V): CA 62.132 62.132 63.238 -1.106 RESID 148 (V): CB 30.798 30.798 31.578 -0.780 RESID 148 (V): H 7.020 7.020 7.504 -0.484 RESID 149 (D): N 130.411 130.411 128.683 1.728 RESID 149 (D): CA 49.931 49.931 54.438 -4.507 RESID 149 (D): CB 40.925 40.925 41.369 -0.444 RESID 149 (D): H 8.798 8.798 8.360 0.438 RESID 150 (P): HA 4.039 4.039 4.303 -0.264 RESID 150 (P): CA 64.379 64.379 64.488 -0.109 RESID 150 (P): CB 31.158 31.158 32.594 -1.436 RESID 151 (T): N 108.501 108.501 110.750 -2.249 RESID 151 (T): CA 63.540 63.540 63.821 -0.281 RESID 151 (T): CB 68.784 68.784 68.721 0.063 RESID 151 (T): H 8.295 8.295 8.213 0.082 RESID 152 (Q): N 119.655 119.655 119.751 -0.096 RESID 152 (Q): HA 4.433 4.433 4.486 -0.053 RESID 152 (Q): CA 54.247 54.247 55.500 -1.253 RESID 152 (Q): CB 28.118 28.118 29.898 -1.780 RESID 153 (V): N 120.424 120.424 122.216 -1.792 RESID 153 (V): HA 4.584 4.584 4.312 0.272 RESID 153 (V): CA 62.129 62.129 61.823 0.306 RESID 153 (V): CB 30.632 30.632 31.000 -0.368 RESID 153 (V): H 6.881 6.881 7.506 -0.625 RESID 154 (S): N 124.948 124.948 124.203 0.745 RESID 154 (S): CA 56.292 56.292 57.596 -1.304 RESID 154 (S): CB 66.028 66.028 64.153 1.875 RESID 154 (S): H 9.507 9.507 8.221 1.286 RESID 155 (S): N 114.211 114.211 115.027 -0.816 RESID 155 (S): CA 56.407 56.407 57.490 -1.083 RESID 155 (S): CB 66.880 66.880 66.693 0.187 RESID 155 (S): H 8.390 8.390 8.218 0.172 RESID 156 (S): N 114.400 114.400 119.377 -4.977 RESID 156 (S): CA 57.035 57.035 57.087 -0.052 RESID 156 (S): CB 65.136 65.136 65.217 -0.081 RESID 156 (S): H 8.679 8.679 9.035 -0.356 RESID 157 (L): N 127.132 127.132 123.998 3.134 RESID 157 (L): CA 52.943 52.943 53.757 -0.814 RESID 157 (L): CB 43.606 43.606 46.002 -2.396 RESID 157 (L): H 8.623 8.623 8.421 0.202 RESID 158 (S): N 124.449 124.449 118.761 5.688 RESID 158 (S): CA 55.551 55.551 54.570 0.981 RESID 158 (S): CB 63.266 63.266 64.854 -1.588 RESID 158 (S): H 8.926 8.926 8.240 0.686 RESID 159 (P): CA 64.391 64.391 64.720 -0.329 RESID 159 (P): CB 30.274 30.274 31.847 -1.573 RESID 160 (E): N 113.862 113.862 116.646 -2.784 RESID 160 (E): HA 4.315 4.315 4.314 0.001 RESID 160 (E): CA 56.071 56.071 55.966 0.105 RESID 160 (E): CB 28.031 28.031 28.679 -0.648 RESID 160 (E): H 7.884 7.884 8.272 -0.388 RESID 161 (G): N 108.198 108.198 109.620 -1.422 RESID 161 (G): CA 45.836 45.836 45.906 -0.070 RESID 161 (G): H 8.093 8.093 8.328 -0.235 RESID 162 (T): N 113.714 113.714 116.165 -2.451 RESID 162 (T): CA 61.051 61.051 61.692 -0.641 RESID 162 (T): CB 68.924 68.924 69.137 -0.213 RESID 162 (T): H 7.436 7.436 7.381 0.055 RESID 163 (L): N 106.660 106.660 131.803 -25.143 RESID 163 (L): CA 53.400 53.400 52.467 0.933 RESID 163 (L): CB 43.882 43.882 43.720 0.162 RESID 163 (L): H 9.571 9.571 8.411 1.160 RESID 164 (T): N 123.931 123.931 121.889 2.042 RESID 164 (T): CA 61.246 61.246 60.920 0.326 RESID 164 (T): CB 70.034 70.034 68.899 1.135 RESID 164 (T): H 9.165 9.165 9.114 0.051 RESID 165 (V): N 128.872 128.872 121.128 7.744 RESID 165 (V): HA 4.887 4.887 4.934 -0.047 RESID 165 (V): CA 60.037 60.037 59.616 0.421 RESID 165 (V): CB 32.397 32.397 32.866 -0.469 RESID 165 (V): H 8.892 8.892 9.085 -0.193 RESID 166 (E): N 122.017 122.017 126.065 -4.048 RESID 166 (E): HA 5.976 5.976 5.491 0.485 RESID 166 (E): CA 53.604 53.604 54.038 -0.434 RESID 166 (E): CB 34.427 34.427 32.153 2.274 RESID 166 (E): H 8.973 8.973 8.449 0.524 RESID 167 (A): N 121.099 121.099 124.796 -3.697 RESID 167 (A): CA 49.696 49.696 50.463 -0.767 RESID 167 (A): CB 21.689 21.689 22.099 -0.410 RESID 167 (A): H 9.464 9.464 9.366 0.098 RESID 168 (P): HA 4.644 4.644 5.508 -0.864 RESID 168 (P): CA 62.139 62.139 62.299 -0.160 RESID 168 (P): CB 30.564 30.564 31.891 -1.327 RESID 169 (M): N 120.747 120.747 122.604 -1.857 RESID 169 (M): CA 51.702 51.702 52.462 -0.760 RESID 169 (M): CB 31.123 31.123 32.417 -1.294 RESID 169 (M): H 7.726 7.726 7.810 -0.084 RESID 170 (P): HA 4.401 4.401 4.513 -0.112 RESID 170 (P): CA 62.148 62.148 62.695 -0.547 RESID 170 (P): CB 30.765 30.765 31.701 -0.936 RESID 171 (K): N 123.033 123.033 126.285 -3.252 RESID 171 (K): HA 4.300 4.300 4.127 0.173 RESID 171 (K): CA 55.621 55.621 56.105 -0.484 RESID 171 (K): CB 31.856 31.856 31.217 0.639 RESID 171 (K): H 8.296 8.296 8.487 -0.191 RESID 172 (L): N 124.281 124.281 121.876 2.405 RESID 172 (L): CA 54.400 54.400 55.044 -0.644 RESID 172 (L): CB 41.389 41.389 42.766 -1.377 RESID 172 (L): H 8.262 8.262 8.271 -0.009 RESID 173 (A): N 125.260 125.260 123.399 1.861 RESID 173 (A): CA 51.903 51.903 52.433 -0.530 RESID 173 (A): CB 17.894 17.894 16.984 0.910 RESID 173 (A): H 8.343 8.343 8.411 -0.068 RESID 174 (T): N 112.925 112.925 115.030 -2.105 RESID 174 (T): CA 61.562 61.562 61.567 -0.005 RESID 174 (T): CB 69.156 69.156 69.680 -0.524 RESID 174 (T): H 7.990 7.990 8.359 -0.369 RESID 175 (Q): HA 4.425 4.425 4.475 -0.050 RESID 175 (Q): CA 55.430 55.430 55.791 -0.361 RESID 175 (Q): CB 28.460 28.460 29.268 -0.808 N HA C CA CB H RESID 81 (L): 3.843 ----- ----- ----- -0.321 -0.139 RESID 84 (G): ----- ----- ----- -1.449 ----- ----- RESID 85 (V): 2.744 ----- ----- -1.455 0.081 -0.440 RESID 86 (S): ----- ----- ----- -0.640 -0.204 ----- RESID 87 (E): 5.738 ----- ----- -1.590 ----- ----- RESID 88 (I): ----- ----- ----- -1.609 -2.970 ----- RESID 89 (R): 8.124 ----- ----- -3.574 1.619 -0.301 RESID 93 (D): ----- 0.066 ----- 0.761 -0.283 ----- RESID 94 (R): 2.509 0.271 ----- -0.642 1.846 -0.792 RESID 95 (W): 3.493 ----- ----- 0.985 -1.505 -0.390 RESID 96 (R): ----- 0.300 ----- 0.266 0.202 ----- RESID 97 (V): -6.611 -0.035 ----- -1.657 -1.927 -0.179 RESID 98 (S): 0.164 ----- ----- 0.691 0.224 ----- RESID 99 (L): 0.263 ----- ----- -0.684 1.231 0.725 RESID 100 (D): ----- ----- ----- -2.091 -0.132 ----- RESID 101 (V): 3.118 ----- ----- -4.506 -3.002 0.233 RESID 102 (N): -1.258 ----- ----- 1.646 0.134 0.017 RESID 103 (H): -5.620 0.010 ----- -0.521 2.270 -0.663 RESID 104 (F): -1.972 ----- ----- -2.041 0.862 0.645 RESID 105 (A): 6.286 ----- ----- 0.618 -2.589 0.977 RESID 106 (P): ----- ----- ----- 1.390 -2.127 ----- RESID 107 (D): -9.565 ----- ----- -2.338 -1.925 -0.536 RESID 108 (E): -0.169 ----- ----- -0.540 0.709 -0.379 RESID 109 (L): -2.245 ----- ----- -1.276 0.002 -0.308 RESID 110 (T): -6.914 ----- ----- -1.038 0.943 ----- RESID 111 (V): -3.550 0.609 ----- -1.291 0.204 -0.365 RESID 112 (K): -1.694 ----- ----- -0.391 0.229 0.813 RESID 113 (T): -0.682 ----- ----- -1.603 -0.872 -0.061 RESID 114 (K): -1.440 ----- ----- 0.678 -0.103 -0.519 RESID 115 (D): -3.336 0.045 ----- -0.269 -0.739 -0.234 RESID 116 (G): 0.279 ----- ----- 0.313 ----- -0.011 RESID 117 (V): -2.147 0.435 ----- -2.074 2.385 -0.583 RESID 118 (V): -3.705 0.272 ----- -1.483 -0.394 ----- RESID 119 (E): 0.017 ----- ----- -0.804 -1.387 0.945 RESID 120 (I): 4.447 ----- ----- 1.443 1.566 1.164 RESID 121 (T): 0.032 ----- ----- -1.141 1.120 -0.425 RESID 122 (G): -0.575 ----- ----- -1.914 ----- -1.239 RESID 123 (K): -3.249 ----- ----- 1.506 -0.768 0.188 RESID 124 (H): -0.460 ----- ----- -0.619 0.802 0.715 RESID 125 (E): 3.376 0.224 ----- -1.231 -1.506 ----- RESID 126 (E): -3.093 0.265 ----- 0.504 0.363 0.215 RESID 127 (R): -1.246 0.359 ----- -1.335 0.268 1.222 RESID 128 (Q): -1.130 -0.037 ----- -0.605 -0.505 0.135 RESID 129 (D): -0.174 ----- ----- -1.291 -2.188 0.183 RESID 130 (E): -4.325 -0.207 ----- 0.234 -2.046 0.171 RESID 131 (H): -2.362 0.291 ----- -0.059 2.519 -0.143 RESID 132 (G): -0.019 ----- ----- 1.294 ----- -0.105 RESID 133 (Y): 1.406 ----- ----- -0.075 2.015 0.366 RESID 134 (I): -4.638 ----- ----- -2.705 0.717 -0.066 RESID 135 (S): -0.994 ----- ----- -0.034 1.486 ----- RESID 136 (R): -5.827 ----- ----- -0.034 3.138 -2.162 RESID 137 (C): -0.808 ----- ----- -0.301 13.019 1.156 RESID 138 (F): -4.942 ----- ----- 0.723 0.824 -0.355 RESID 139 (T): -4.316 ----- ----- 0.792 1.730 0.058 RESID 140 (R): 3.715 ----- ----- -2.406 -1.539 1.505 RESID 141 (K): -0.932 0.667 ----- -2.117 0.546 0.059 RESID 142 (Y): -6.368 ----- ----- 0.487 1.599 -0.366 RESID 143 (T): -2.114 ----- ----- 0.081 0.655 0.321 RESID 144 (L): 0.704 ----- ----- 0.430 -2.318 0.092 RESID 146 (P): ----- ----- ----- -1.490 0.202 ----- RESID 147 (G): 2.400 ----- ----- -0.965 ----- 0.614 RESID 148 (V): -2.579 0.418 ----- -1.106 -0.780 -0.484 RESID 149 (D): 1.728 ----- ----- -4.507 -0.444 0.438 RESID 150 (P): ----- -0.264 ----- -0.109 -1.436 ----- RESID 151 (T): -2.249 ----- ----- -0.281 0.063 0.082 RESID 152 (Q): -0.096 -0.053 ----- -1.253 -1.780 ----- RESID 153 (V): -1.792 0.272 ----- 0.306 -0.368 -0.625 RESID 154 (S): 0.745 ----- ----- -1.304 1.875 1.286 RESID 155 (S): -0.816 ----- ----- -1.083 0.187 0.172 RESID 156 (S): -4.977 ----- ----- -0.052 -0.081 -0.356 RESID 157 (L): 3.134 ----- ----- -0.814 -2.396 0.202 RESID 158 (S): 5.688 ----- ----- 0.981 -1.588 0.686 RESID 159 (P): ----- ----- ----- -0.329 -1.573 ----- RESID 160 (E): -2.784 0.001 ----- 0.105 -0.648 -0.388 RESID 161 (G): -1.422 ----- ----- -0.070 ----- -0.235 RESID 162 (T): -2.451 ----- ----- -0.641 -0.213 0.055 RESID 163 (L): -25.143 ----- ----- 0.933 0.162 1.160 RESID 164 (T): 2.042 ----- ----- 0.326 1.135 0.051 RESID 165 (V): 7.744 -0.047 ----- 0.421 -0.469 -0.193 RESID 166 (E): -4.048 0.485 ----- -0.434 2.274 0.524 RESID 167 (A): -3.697 ----- ----- -0.767 -0.410 0.098 RESID 168 (P): ----- -0.864 ----- -0.160 -1.327 ----- RESID 169 (M): -1.857 ----- ----- -0.760 -1.294 -0.084 RESID 170 (P): ----- -0.112 ----- -0.547 -0.936 ----- RESID 171 (K): -3.252 0.173 ----- -0.484 0.639 -0.191 RESID 172 (L): 2.405 ----- ----- -0.644 -1.377 -0.009 RESID 173 (A): 1.861 ----- ----- -0.530 0.910 -0.068 RESID 174 (T): -2.105 ----- ----- -0.005 -0.524 -0.369 RESID 175 (Q): ----- -0.050 ----- -0.361 -0.808 ----- DATA CS_STAT_INFO N RMS: 4.537 ppm Count: 76 Average Difference: 1.049 +/- 4.444 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 32 Average Difference: -0.191 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 89 Average Difference: 0.610 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.974 ppm Count: 83 Average Difference: -0.028 +/- 1.986 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 69 Average Difference: -0.051 +/- 0.617 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 56.324 -1.288 RESID 80 (Q): CB 28.313 28.313 29.885 -1.572 RESID 81 (L): N 125.126 125.126 117.950 7.176 RESID 81 (L): CB 41.212 41.212 40.858 0.354 RESID 81 (L): H 8.563 8.563 8.029 0.534 RESID 84 (G): CA 44.806 44.806 46.345 -1.539 RESID 85 (V): N 120.010 120.010 122.429 -2.419 RESID 85 (V): CA 62.182 62.182 61.487 0.695 RESID 85 (V): CB 31.766 31.766 31.808 -0.042 RESID 85 (V): H 7.975 7.975 8.267 -0.292 RESID 86 (S): CA 57.128 57.128 58.718 -1.590 RESID 86 (S): CB 63.886 63.886 63.660 0.226 RESID 87 (E): N 124.764 124.764 121.579 3.185 RESID 87 (E): CA 55.702 55.702 56.504 -0.802 RESID 88 (I): CA 59.909 59.909 60.989 -1.080 RESID 88 (I): CB 35.909 35.909 36.397 -0.488 RESID 89 (R): N 126.800 126.800 124.151 2.649 RESID 89 (R): CA 54.024 54.024 55.268 -1.244 RESID 89 (R): CB 30.285 30.285 30.991 -0.707 RESID 89 (R): H 8.231 8.231 7.777 0.454 RESID 93 (D): HA 4.745 4.745 4.752 -0.007 RESID 93 (D): CA 53.541 53.541 53.529 0.012 RESID 93 (D): CB 41.335 41.335 41.695 -0.360 RESID 94 (R): N 121.910 121.910 119.414 2.496 RESID 94 (R): HA 4.823 4.823 4.645 0.178 RESID 94 (R): CA 54.982 54.982 55.313 -0.331 RESID 94 (R): CB 32.387 32.387 31.662 0.725 RESID 94 (R): H 7.811 7.811 8.586 -0.775 RESID 95 (W): N 129.134 129.134 125.230 3.904 RESID 95 (W): CA 55.731 55.731 54.982 0.749 RESID 95 (W): CB 29.371 29.371 30.937 -1.566 RESID 95 (W): H 9.067 9.067 9.255 -0.188 RESID 96 (R): HA 5.022 5.022 4.716 0.306 RESID 96 (R): CA 55.252 55.252 55.214 0.038 RESID 96 (R): CB 32.455 32.455 31.762 0.693 RESID 97 (V): N 119.924 119.924 126.855 -6.931 RESID 97 (V): HA 4.474 4.474 4.389 0.085 RESID 97 (V): CA 58.208 58.208 60.056 -1.848 RESID 97 (V): CB 34.114 34.114 35.825 -1.711 RESID 97 (V): H 8.316 8.316 8.421 -0.105 RESID 98 (S): N 116.475 116.475 118.252 -1.777 RESID 98 (S): CA 56.851 56.851 56.501 0.350 RESID 98 (S): CB 66.291 66.291 65.550 0.741 RESID 99 (L): N 122.870 122.870 125.291 -2.421 RESID 99 (L): CA 53.560 53.560 54.134 -0.574 RESID 99 (L): CB 44.394 44.394 42.503 1.891 RESID 99 (L): H 9.161 9.161 9.098 0.063 RESID 100 (D): CA 53.766 53.766 55.746 -1.980 RESID 100 (D): CB 39.856 39.856 39.986 -0.130 RESID 101 (V): N 121.612 121.612 116.750 4.862 RESID 101 (V): CA 58.728 58.728 63.289 -4.561 RESID 101 (V): CB 30.010 30.010 32.534 -2.524 RESID 101 (V): H 8.484 8.484 7.661 0.823 RESID 102 (N): N 118.997 118.997 119.729 -0.732 RESID 102 (N): CA 56.518 56.518 54.666 1.852 RESID 102 (N): CB 38.488 38.488 37.618 0.870 RESID 102 (N): H 8.010 8.010 8.154 -0.144 RESID 103 (H): N 114.123 114.123 117.016 -2.893 RESID 103 (H): HA 4.290 4.290 4.389 -0.099 RESID 103 (H): CA 57.386 57.386 57.903 -0.517 RESID 103 (H): CB 29.639 29.639 28.024 1.615 RESID 103 (H): H 7.817 7.817 8.515 -0.698 RESID 104 (F): N 117.452 117.452 114.788 2.664 RESID 104 (F): CA 57.411 57.411 56.724 0.687 RESID 104 (F): CB 40.120 40.120 39.563 0.556 RESID 104 (F): H 8.315 8.315 6.529 1.786 RESID 105 (A): N 126.820 126.820 123.268 3.552 RESID 105 (A): CA 49.383 49.383 49.283 0.100 RESID 105 (A): CB 17.252 17.252 19.837 -2.585 RESID 105 (A): H 9.290 9.290 7.521 1.769 RESID 106 (P): CA 65.904 65.904 64.268 1.636 RESID 106 (P): CB 30.445 30.445 32.373 -1.928 RESID 107 (D): N 110.250 110.250 117.148 -6.898 RESID 107 (D): CA 53.849 53.849 55.720 -1.871 RESID 107 (D): CB 38.993 38.993 40.849 -1.857 RESID 107 (D): H 8.122 8.122 8.228 -0.106 RESID 108 (E): N 120.254 120.254 117.613 2.641 RESID 108 (E): CA 55.584 55.584 55.875 -0.291 RESID 108 (E): CB 28.838 28.838 27.982 0.856 RESID 108 (E): H 8.164 8.164 8.535 -0.371 RESID 109 (L): N 120.135 120.135 121.099 -0.964 RESID 109 (L): CA 52.717 52.717 53.472 -0.755 RESID 109 (L): CB 45.419 45.419 45.597 -0.178 RESID 109 (L): H 7.113 7.113 7.126 -0.013 RESID 110 (T): N 115.508 115.508 121.912 -6.404 RESID 110 (T): CA 60.148 60.148 60.974 -0.826 RESID 110 (T): CB 71.203 71.203 70.053 1.150 RESID 111 (V): N 124.271 124.271 127.957 -3.686 RESID 111 (V): HA 4.824 4.824 4.466 0.358 RESID 111 (V): CA 61.069 61.069 62.334 -1.265 RESID 111 (V): CB 32.613 32.613 32.271 0.342 RESID 111 (V): H 8.448 8.448 8.817 -0.369 RESID 112 (K): N 127.684 127.684 129.865 -2.181 RESID 112 (K): CA 54.406 54.406 54.732 -0.326 RESID 112 (K): CB 35.342 35.342 33.957 1.385 RESID 112 (K): H 9.060 9.060 8.412 0.648 RESID 113 (T): N 118.383 118.383 120.751 -2.368 RESID 113 (T): CA 60.487 60.487 61.596 -1.109 RESID 113 (T): CB 68.992 68.992 68.701 0.290 RESID 113 (T): H 8.536 8.536 8.799 -0.263 RESID 114 (K): N 125.354 125.354 127.893 -2.539 RESID 114 (K): CA 55.481 55.481 53.689 1.792 RESID 114 (K): CB 33.686 33.686 32.346 1.340 RESID 114 (K): H 8.650 8.650 9.045 -0.395 RESID 115 (D): N 124.373 124.373 127.883 -3.510 RESID 115 (D): HA 4.373 4.373 4.286 0.087 RESID 115 (D): CA 55.485 55.485 55.460 0.025 RESID 115 (D): CB 39.176 39.176 40.082 -0.906 RESID 115 (D): H 9.018 9.018 8.474 0.544 RESID 116 (G): N 105.265 105.265 106.718 -1.453 RESID 116 (G): CA 45.343 45.343 44.977 0.366 RESID 116 (G): H 8.677 8.677 8.074 0.603 RESID 117 (V): N 120.174 120.174 121.972 -1.798 RESID 117 (V): HA 5.008 5.008 4.528 0.480 RESID 117 (V): CA 59.834 59.834 61.758 -1.924 RESID 117 (V): CB 34.800 34.800 32.582 2.218 RESID 117 (V): H 7.790 7.790 8.216 -0.426 RESID 118 (V): N 125.349 125.349 129.011 -3.662 RESID 118 (V): HA 4.676 4.676 4.391 0.285 RESID 118 (V): CA 60.349 60.349 62.316 -1.967 RESID 118 (V): CB 32.602 32.602 32.946 -0.344 RESID 119 (E): N 128.922 128.922 128.318 0.604 RESID 119 (E): CA 53.883 53.883 54.511 -0.629 RESID 119 (E): CB 32.066 32.066 34.408 -2.342 RESID 119 (E): H 9.417 9.417 8.196 1.221 RESID 120 (I): N 129.583 129.583 125.524 4.059 RESID 120 (I): CA 59.681 59.681 59.588 0.093 RESID 120 (I): CB 40.042 40.042 40.109 -0.067 RESID 120 (I): H 9.616 9.616 8.752 0.864 RESID 121 (T): N 121.955 121.955 125.080 -3.125 RESID 121 (T): CA 59.950 59.950 61.907 -1.957 RESID 121 (T): CB 70.943 70.943 69.089 1.854 RESID 121 (T): H 8.686 8.686 9.061 -0.375 RESID 122 (G): N 111.809 111.809 112.989 -1.180 RESID 122 (G): CA 43.346 43.346 45.187 -1.841 RESID 122 (G): H 6.961 6.961 8.230 -1.269 RESID 123 (K): N 122.817 122.817 125.108 -2.291 RESID 123 (K): CA 56.015 56.015 54.612 1.403 RESID 123 (K): CB 33.748 33.748 35.723 -1.975 RESID 123 (K): H 8.041 8.041 7.771 0.270 RESID 124 (H): N 122.330 122.330 121.829 0.501 RESID 124 (H): CA 53.525 53.525 54.575 -1.050 RESID 124 (H): CB 32.205 32.205 31.014 1.191 RESID 124 (H): H 9.090 9.090 7.068 2.022 RESID 125 (E): N 122.817 122.817 119.670 3.147 RESID 125 (E): HA 4.418 4.418 4.319 0.099 RESID 125 (E): CA 54.377 54.377 55.495 -1.118 RESID 125 (E): CB 29.304 29.304 30.865 -1.561 RESID 126 (E): N 118.410 118.410 119.809 -1.399 RESID 126 (E): HA 4.155 4.155 3.973 0.182 RESID 126 (E): CA 57.815 57.815 57.944 -0.129 RESID 126 (E): CB 29.373 29.373 29.425 -0.052 RESID 126 (E): H 8.800 8.800 8.465 0.335 RESID 127 (R): N 124.867 124.867 125.366 -0.499 RESID 127 (R): HA 4.880 4.880 4.539 0.341 RESID 127 (R): CA 53.544 53.544 54.220 -0.676 RESID 127 (R): CB 32.379 32.379 32.328 0.051 RESID 127 (R): H 8.921 8.921 7.975 0.946 RESID 128 (Q): N 122.883 122.883 124.251 -1.368 RESID 128 (Q): HA 4.503 4.503 4.592 -0.089 RESID 128 (Q): CA 55.175 55.175 55.381 -0.206 RESID 128 (Q): CB 28.933 28.933 30.109 -1.176 RESID 128 (Q): H 8.758 8.758 8.552 0.206 RESID 129 (D): N 128.171 128.171 126.973 1.198 RESID 129 (D): CA 51.655 51.655 52.944 -1.289 RESID 129 (D): CB 41.155 41.155 43.693 -2.538 RESID 129 (D): H 8.892 8.892 8.920 -0.028 RESID 130 (E): N 114.822 114.822 120.191 -5.369 RESID 130 (E): HA 3.947 3.947 3.956 -0.009 RESID 130 (E): CA 58.201 58.201 58.357 -0.156 RESID 130 (E): CB 28.013 28.013 29.448 -1.435 RESID 130 (E): H 8.799 8.799 8.725 0.074 RESID 131 (H): N 115.145 115.145 116.237 -1.092 RESID 131 (H): HA 4.980 4.980 4.778 0.202 RESID 131 (H): CA 55.377 55.377 55.501 -0.124 RESID 131 (H): CB 32.300 32.300 29.524 2.776 RESID 131 (H): H 7.794 7.794 8.713 -0.919 RESID 132 (G): N 108.839 108.839 107.476 1.363 RESID 132 (G): CA 45.750 45.750 44.844 0.906 RESID 132 (G): H 7.516 7.516 7.918 -0.402 RESID 133 (Y): N 122.032 122.032 119.598 2.434 RESID 133 (Y): CA 56.072 56.072 55.714 0.358 RESID 133 (Y): CB 41.340 41.340 40.742 0.598 RESID 133 (Y): H 8.355 8.355 8.227 0.128 RESID 134 (I): N 118.356 118.356 125.691 -7.335 RESID 134 (I): CA 57.630 57.630 60.756 -3.126 RESID 134 (I): CB 41.527 41.527 39.924 1.603 RESID 134 (I): H 8.949 8.949 9.331 -0.382 RESID 135 (S): N 123.022 123.022 123.858 -0.836 RESID 135 (S): CA 56.890 56.890 56.800 0.090 RESID 135 (S): CB 65.803 65.803 66.053 -0.250 RESID 136 (R): N 114.983 114.983 119.154 -4.171 RESID 136 (R): CA 55.300 55.300 54.861 0.439 RESID 136 (R): CB 36.804 36.804 33.103 3.701 RESID 136 (R): H 5.916 5.916 9.081 -3.165 RESID 137 (C): N 117.966 117.966 116.395 1.571 RESID 137 (C): CA 55.918 55.918 56.562 -0.644 RESID 137 (C): CB 41.577 41.577 28.119 13.458 RESID 137 (C): H 9.616 9.616 8.096 1.520 RESID 138 (F): N 120.959 120.959 125.344 -4.385 RESID 138 (F): CA 57.921 57.921 56.690 1.231 RESID 138 (F): CB 40.796 40.796 39.564 1.232 RESID 138 (F): H 9.306 9.306 9.183 0.123 RESID 139 (T): N 115.870 115.870 121.397 -5.527 RESID 139 (T): CA 62.202 62.202 62.148 0.054 RESID 139 (T): CB 71.765 71.765 69.140 2.625 RESID 139 (T): H 8.336 8.336 8.511 -0.175 RESID 140 (R): N 129.223 129.223 128.181 1.042 RESID 140 (R): CA 53.286 53.286 55.026 -1.740 RESID 140 (R): CB 32.505 32.505 32.207 0.298 RESID 140 (R): H 9.858 9.858 8.325 1.533 RESID 141 (K): N 123.968 123.968 124.181 -0.213 RESID 141 (K): HA 5.677 5.677 5.242 0.435 RESID 141 (K): CA 53.931 53.931 55.806 -1.875 RESID 141 (K): CB 35.675 35.675 35.604 0.071 RESID 141 (K): H 8.788 8.788 8.676 0.112 RESID 142 (Y): N 121.120 121.120 126.992 -5.872 RESID 142 (Y): CA 55.983 55.983 56.550 -0.567 RESID 142 (Y): CB 41.189 41.189 40.202 0.987 RESID 142 (Y): H 9.335 9.335 9.646 -0.311 RESID 143 (T): N 119.260 119.260 121.699 -2.439 RESID 143 (T): CA 62.091 62.091 62.959 -0.868 RESID 143 (T): CB 68.728 68.728 68.673 0.055 RESID 143 (T): H 8.907 8.907 8.893 0.014 RESID 144 (L): N 128.655 128.655 128.938 -0.283 RESID 144 (L): CA 52.057 52.057 51.445 0.612 RESID 144 (L): CB 40.611 40.611 42.566 -1.955 RESID 144 (L): H 8.190 8.190 8.144 0.046 RESID 146 (P): CA 62.697 62.697 63.970 -1.273 RESID 146 (P): CB 30.337 30.337 31.566 -1.229 RESID 147 (G): N 109.243 109.243 103.965 5.278 RESID 147 (G): CA 44.659 44.659 44.564 0.095 RESID 147 (G): H 8.473 8.473 7.355 1.118 RESID 148 (V): N 120.323 120.323 121.508 -1.185 RESID 148 (V): HA 3.867 3.867 3.826 0.041 RESID 148 (V): CA 62.132 62.132 60.961 1.171 RESID 148 (V): CB 30.798 30.798 32.879 -2.081 RESID 148 (V): H 7.020 7.020 7.290 -0.270 RESID 149 (D): N 130.411 130.411 128.826 1.585 RESID 149 (D): CA 49.931 49.931 52.460 -2.529 RESID 149 (D): CB 40.925 40.925 42.366 -1.441 RESID 149 (D): H 8.798 8.798 8.140 0.658 RESID 150 (P): HA 4.039 4.039 4.570 -0.531 RESID 150 (P): CA 64.379 64.379 63.994 0.385 RESID 150 (P): CB 31.158 31.158 32.704 -1.546 RESID 151 (T): N 108.501 108.501 109.874 -1.373 RESID 151 (T): CA 63.540 63.540 63.301 0.239 RESID 151 (T): CB 68.784 68.784 69.470 -0.686 RESID 151 (T): H 8.295 8.295 8.073 0.222 RESID 152 (Q): N 119.655 119.655 120.021 -0.366 RESID 152 (Q): HA 4.433 4.433 4.370 0.063 RESID 152 (Q): CA 54.247 54.247 56.282 -2.035 RESID 152 (Q): CB 28.118 28.118 29.928 -1.810 RESID 153 (V): N 120.424 120.424 120.584 -0.160 RESID 153 (V): HA 4.584 4.584 3.971 0.613 RESID 153 (V): CA 62.129 62.129 63.110 -0.981 RESID 153 (V): CB 30.632 30.632 30.663 -0.031 RESID 153 (V): H 6.881 6.881 7.825 -0.944 RESID 154 (S): N 124.948 124.948 124.559 0.389 RESID 154 (S): CA 56.292 56.292 56.864 -0.572 RESID 154 (S): CB 66.028 66.028 64.852 1.176 RESID 154 (S): H 9.507 9.507 8.274 1.233 RESID 155 (S): N 114.211 114.211 115.924 -1.713 RESID 155 (S): CA 56.407 56.407 57.463 -1.056 RESID 155 (S): CB 66.880 66.880 66.076 0.804 RESID 155 (S): H 8.390 8.390 8.232 0.158 RESID 156 (S): N 114.400 114.400 120.525 -6.125 RESID 156 (S): CA 57.035 57.035 57.765 -0.730 RESID 156 (S): CB 65.136 65.136 64.407 0.729 RESID 156 (S): H 8.679 8.679 9.048 -0.369 RESID 157 (L): N 127.132 127.132 124.260 2.872 RESID 157 (L): CA 52.943 52.943 53.465 -0.522 RESID 157 (L): CB 43.606 43.606 45.898 -2.292 RESID 157 (L): H 8.623 8.623 8.408 0.215 RESID 158 (S): N 124.449 124.449 119.490 4.959 RESID 158 (S): CA 55.551 55.551 54.908 0.643 RESID 158 (S): CB 63.266 63.266 65.345 -2.079 RESID 158 (S): H 8.926 8.926 8.212 0.714 RESID 159 (P): CA 64.391 64.391 65.306 -0.915 RESID 159 (P): CB 30.274 30.274 31.751 -1.477 RESID 160 (E): N 113.862 113.862 115.355 -1.493 RESID 160 (E): HA 4.315 4.315 4.173 0.142 RESID 160 (E): CA 56.071 56.071 56.436 -0.365 RESID 160 (E): CB 28.031 28.031 29.585 -1.554 RESID 160 (E): H 7.884 7.884 7.640 0.244 RESID 161 (G): N 108.198 108.198 109.098 -0.900 RESID 161 (G): CA 45.836 45.836 45.594 0.242 RESID 161 (G): H 8.093 8.093 8.570 -0.477 RESID 162 (T): N 113.714 113.714 113.693 0.021 RESID 162 (T): CA 61.051 61.051 60.930 0.121 RESID 162 (T): CB 68.924 68.924 68.313 0.611 RESID 162 (T): H 7.436 7.436 7.830 -0.394 RESID 163 (L): N 106.660 106.660 130.991 -24.331 RESID 163 (L): CA 53.400 53.400 53.099 0.302 RESID 163 (L): CB 43.882 43.882 42.390 1.492 RESID 163 (L): H 9.571 9.571 8.134 1.437 RESID 164 (T): N 123.931 123.931 120.788 3.143 RESID 164 (T): CA 61.246 61.246 60.570 0.676 RESID 164 (T): CB 70.034 70.034 69.525 0.509 RESID 164 (T): H 9.165 9.165 8.958 0.207 RESID 165 (V): N 128.872 128.872 122.232 6.640 RESID 165 (V): HA 4.887 4.887 5.099 -0.212 RESID 165 (V): CA 60.037 60.037 59.665 0.372 RESID 165 (V): CB 32.397 32.397 33.306 -0.909 RESID 165 (V): H 8.892 8.892 9.196 -0.304 RESID 166 (E): N 122.017 122.017 127.302 -5.285 RESID 166 (E): HA 5.976 5.976 5.637 0.339 RESID 166 (E): CA 53.604 53.604 54.439 -0.835 RESID 166 (E): CB 34.427 34.427 32.942 1.485 RESID 166 (E): H 8.973 8.973 8.509 0.464 RESID 167 (A): N 121.099 121.099 123.633 -2.534 RESID 167 (A): CA 49.696 49.696 50.990 -1.294 RESID 167 (A): CB 21.689 21.689 21.441 0.248 RESID 167 (A): H 9.464 9.464 9.004 0.460 RESID 168 (P): HA 4.644 4.644 5.260 -0.616 RESID 168 (P): CA 62.139 62.139 62.319 -0.180 RESID 168 (P): CB 30.564 30.564 31.537 -0.973 RESID 169 (M): N 120.747 120.747 122.378 -1.631 RESID 169 (M): CA 51.702 51.702 52.126 -0.424 RESID 169 (M): CB 31.123 31.123 32.308 -1.185 RESID 169 (M): H 7.726 7.726 8.076 -0.350 RESID 170 (P): HA 4.401 4.401 4.373 0.028 RESID 170 (P): CA 62.148 62.148 62.441 -0.294 RESID 170 (P): CB 30.765 30.765 30.277 0.487 RESID 171 (K): N 123.033 123.033 124.866 -1.833 RESID 171 (K): HA 4.300 4.300 4.068 0.232 RESID 171 (K): CA 55.621 55.621 55.986 -0.365 RESID 171 (K): CB 31.856 31.856 31.922 -0.066 RESID 171 (K): H 8.296 8.296 8.005 0.291 RESID 172 (L): N 124.281 124.281 126.955 -2.674 RESID 172 (L): CA 54.400 54.400 55.341 -0.941 RESID 172 (L): CB 41.389 41.389 42.475 -1.086 RESID 172 (L): H 8.262 8.262 8.195 0.067 RESID 173 (A): N 125.260 125.260 131.133 -5.873 RESID 173 (A): CA 51.903 51.903 51.731 0.172 RESID 173 (A): CB 17.894 17.894 17.503 0.391 RESID 173 (A): H 8.343 8.343 8.654 -0.311 RESID 174 (T): N 112.925 112.925 116.667 -3.742 RESID 174 (T): CA 61.562 61.562 62.254 -0.692 RESID 174 (T): CB 69.156 69.156 68.423 0.733 RESID 174 (T): H 7.990 7.990 8.889 -0.899 RESID 175 (Q): HA 4.425 4.425 4.214 0.211 RESID 175 (Q): CA 55.430 55.430 55.979 -0.549 RESID 175 (Q): CB 28.460 28.460 27.362 1.098 N HA C CA CB H RESID 81 (L): 7.176 ----- ----- ----- 0.354 0.534 RESID 84 (G): ----- ----- ----- -1.539 ----- ----- RESID 85 (V): -2.419 ----- ----- 0.695 -0.042 -0.292 RESID 86 (S): ----- ----- ----- -1.590 0.226 ----- RESID 87 (E): 3.185 ----- ----- -0.802 ----- ----- RESID 88 (I): ----- ----- ----- -1.080 -0.488 ----- RESID 89 (R): 2.649 ----- ----- -1.244 -0.707 0.454 RESID 93 (D): ----- -0.007 ----- 0.012 -0.360 ----- RESID 94 (R): 2.496 0.178 ----- -0.331 0.725 -0.775 RESID 95 (W): 3.904 ----- ----- 0.749 -1.566 -0.188 RESID 96 (R): ----- 0.306 ----- 0.038 0.693 ----- RESID 97 (V): -6.931 0.085 ----- -1.848 -1.711 -0.105 RESID 98 (S): -1.777 ----- ----- 0.350 0.741 ----- RESID 99 (L): -2.421 ----- ----- -0.574 1.891 0.063 RESID 100 (D): ----- ----- ----- -1.980 -0.130 ----- RESID 101 (V): 4.862 ----- ----- -4.561 -2.524 0.823 RESID 102 (N): -0.732 ----- ----- 1.852 0.870 -0.144 RESID 103 (H): -2.893 -0.099 ----- -0.517 1.615 -0.698 RESID 104 (F): 2.664 ----- ----- 0.687 0.556 1.786 RESID 105 (A): 3.552 ----- ----- 0.100 -2.585 1.769 RESID 106 (P): ----- ----- ----- 1.636 -1.928 ----- RESID 107 (D): -6.898 ----- ----- -1.871 -1.857 -0.106 RESID 108 (E): 2.641 ----- ----- -0.291 0.856 -0.371 RESID 109 (L): -0.964 ----- ----- -0.755 -0.178 -0.013 RESID 110 (T): -6.404 ----- ----- -0.826 1.150 ----- RESID 111 (V): -3.686 0.358 ----- -1.265 0.342 -0.369 RESID 112 (K): -2.181 ----- ----- -0.326 1.385 0.648 RESID 113 (T): -2.368 ----- ----- -1.109 0.290 -0.263 RESID 114 (K): -2.539 ----- ----- 1.792 1.340 -0.395 RESID 115 (D): -3.510 0.087 ----- 0.025 -0.906 0.544 RESID 116 (G): -1.453 ----- ----- 0.366 ----- 0.603 RESID 117 (V): -1.798 0.480 ----- -1.924 2.218 -0.426 RESID 118 (V): -3.662 0.285 ----- -1.967 -0.344 ----- RESID 119 (E): 0.604 ----- ----- -0.629 -2.342 1.221 RESID 120 (I): 4.059 ----- ----- 0.093 -0.067 0.864 RESID 121 (T): -3.125 ----- ----- -1.957 1.854 -0.375 RESID 122 (G): -1.180 ----- ----- -1.841 ----- -1.269 RESID 123 (K): -2.291 ----- ----- 1.403 -1.975 0.270 RESID 124 (H): 0.501 ----- ----- -1.050 1.191 2.022 RESID 125 (E): 3.147 0.099 ----- -1.118 -1.561 ----- RESID 126 (E): -1.399 0.182 ----- -0.129 -0.052 0.335 RESID 127 (R): -0.499 0.341 ----- -0.676 0.051 0.946 RESID 128 (Q): -1.368 -0.089 ----- -0.206 -1.176 0.206 RESID 129 (D): 1.198 ----- ----- -1.289 -2.538 -0.028 RESID 130 (E): -5.369 -0.009 ----- -0.156 -1.435 0.074 RESID 131 (H): -1.092 0.202 ----- -0.124 2.776 -0.919 RESID 132 (G): 1.363 ----- ----- 0.906 ----- -0.402 RESID 133 (Y): 2.434 ----- ----- 0.358 0.598 0.128 RESID 134 (I): -7.335 ----- ----- -3.126 1.603 -0.382 RESID 135 (S): -0.836 ----- ----- 0.090 -0.250 ----- RESID 136 (R): -4.171 ----- ----- 0.439 3.701 -3.165 RESID 137 (C): 1.571 ----- ----- -0.644 13.458 1.520 RESID 138 (F): -4.385 ----- ----- 1.231 1.232 0.123 RESID 139 (T): -5.527 ----- ----- 0.054 2.625 -0.175 RESID 140 (R): 1.042 ----- ----- -1.740 0.298 1.533 RESID 141 (K): -0.213 0.435 ----- -1.875 0.071 0.112 RESID 142 (Y): -5.872 ----- ----- -0.567 0.987 -0.311 RESID 143 (T): -2.439 ----- ----- -0.868 0.055 0.014 RESID 144 (L): -0.283 ----- ----- 0.612 -1.955 0.046 RESID 146 (P): ----- ----- ----- -1.273 -1.229 ----- RESID 147 (G): 5.278 ----- ----- 0.095 ----- 1.118 RESID 148 (V): -1.185 0.041 ----- 1.171 -2.081 -0.270 RESID 149 (D): 1.585 ----- ----- -2.529 -1.441 0.658 RESID 150 (P): ----- -0.531 ----- 0.385 -1.546 ----- RESID 151 (T): -1.373 ----- ----- 0.239 -0.686 0.222 RESID 152 (Q): -0.366 0.063 ----- -2.035 -1.810 ----- RESID 153 (V): -0.160 0.613 ----- -0.981 -0.031 -0.944 RESID 154 (S): 0.389 ----- ----- -0.572 1.176 1.233 RESID 155 (S): -1.713 ----- ----- -1.056 0.804 0.158 RESID 156 (S): -6.125 ----- ----- -0.730 0.729 -0.369 RESID 157 (L): 2.872 ----- ----- -0.522 -2.292 0.215 RESID 158 (S): 4.959 ----- ----- 0.643 -2.079 0.714 RESID 159 (P): ----- ----- ----- -0.915 -1.477 ----- RESID 160 (E): -1.493 0.142 ----- -0.365 -1.554 0.244 RESID 161 (G): -0.900 ----- ----- 0.242 ----- -0.477 RESID 162 (T): 0.021 ----- ----- 0.121 0.611 -0.394 RESID 163 (L): -24.331 ----- ----- 0.302 1.492 1.437 RESID 164 (T): 3.143 ----- ----- 0.676 0.509 0.207 RESID 165 (V): 6.640 -0.212 ----- 0.372 -0.909 -0.304 RESID 166 (E): -5.285 0.339 ----- -0.835 1.485 0.464 RESID 167 (A): -2.534 ----- ----- -1.294 0.248 0.460 RESID 168 (P): ----- -0.616 ----- -0.180 -0.973 ----- RESID 169 (M): -1.631 ----- ----- -0.424 -1.185 -0.350 RESID 170 (P): ----- 0.028 ----- -0.294 0.487 ----- RESID 171 (K): -1.833 0.232 ----- -0.365 -0.066 0.291 RESID 172 (L): -2.674 ----- ----- -0.941 -1.086 0.067 RESID 173 (A): -5.873 ----- ----- 0.172 0.391 -0.311 RESID 174 (T): -3.742 ----- ----- -0.692 0.733 -0.899 RESID 175 (Q): ----- 0.211 ----- -0.549 1.098 ----- DATA CS_STAT_INFO N RMS: 4.395 ppm Count: 76 Average Difference: 1.149 +/- 4.270 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 32 Average Difference: -0.173 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 89 Average Difference: 0.498 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 2.017 ppm Count: 83 Average Difference: -0.058 +/- 2.028 ppm DATA CS_STAT_INFO HN RMS: 0.806 ppm Count: 69 Average Difference: -0.125 +/- 0.802 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 55.447 -0.411 RESID 80 (Q): CB 28.313 28.313 29.215 -0.902 RESID 81 (L): N 125.126 125.126 120.275 4.851 RESID 81 (L): CB 41.212 41.212 41.481 -0.269 RESID 81 (L): H 8.563 8.563 8.640 -0.077 RESID 84 (G): CA 44.806 44.806 44.510 0.296 RESID 85 (V): N 120.010 120.010 123.727 -3.717 RESID 85 (V): CA 62.182 62.182 63.388 -1.206 RESID 85 (V): CB 31.766 31.766 31.070 0.696 RESID 85 (V): H 7.975 7.975 8.464 -0.489 RESID 86 (S): CA 57.128 57.128 57.492 -0.364 RESID 86 (S): CB 63.886 63.886 65.131 -1.245 RESID 87 (E): N 124.764 124.764 120.986 3.778 RESID 87 (E): CA 55.702 55.702 57.638 -1.936 RESID 88 (I): CA 59.909 59.909 61.739 -1.829 RESID 88 (I): CB 35.909 35.909 35.957 -0.048 RESID 89 (R): N 126.800 126.800 123.727 3.073 RESID 89 (R): CA 54.024 54.024 55.989 -1.965 RESID 89 (R): CB 30.285 30.285 30.842 -0.557 RESID 89 (R): H 8.231 8.231 8.108 0.123 RESID 93 (D): HA 4.745 4.745 4.508 0.237 RESID 93 (D): CA 53.541 53.541 55.590 -2.049 RESID 93 (D): CB 41.335 41.335 41.219 0.116 RESID 94 (R): N 121.910 121.910 118.802 3.108 RESID 94 (R): HA 4.823 4.823 4.553 0.270 RESID 94 (R): CA 54.982 54.982 55.009 -0.027 RESID 94 (R): CB 32.387 32.387 31.620 0.767 RESID 94 (R): H 7.811 7.811 8.056 -0.245 RESID 95 (W): N 129.134 129.134 125.542 3.592 RESID 95 (W): CA 55.731 55.731 56.790 -1.059 RESID 95 (W): CB 29.371 29.371 31.306 -1.935 RESID 95 (W): H 9.067 9.067 8.633 0.434 RESID 96 (R): HA 5.022 5.022 4.827 0.195 RESID 96 (R): CA 55.252 55.252 55.355 -0.103 RESID 96 (R): CB 32.455 32.455 31.607 0.848 RESID 97 (V): N 119.924 119.924 126.745 -6.821 RESID 97 (V): HA 4.474 4.474 4.333 0.141 RESID 97 (V): CA 58.208 58.208 60.188 -1.980 RESID 97 (V): CB 34.114 34.114 35.840 -1.726 RESID 97 (V): H 8.316 8.316 8.836 -0.520 RESID 98 (S): N 116.475 116.475 117.859 -1.384 RESID 98 (S): CA 56.851 56.851 57.331 -0.480 RESID 98 (S): CB 66.291 66.291 65.307 0.984 RESID 99 (L): N 122.870 122.870 125.403 -2.533 RESID 99 (L): CA 53.560 53.560 53.917 -0.357 RESID 99 (L): CB 44.394 44.394 41.921 2.473 RESID 99 (L): H 9.161 9.161 9.224 -0.063 RESID 100 (D): CA 53.766 53.766 55.763 -1.997 RESID 100 (D): CB 39.856 39.856 40.335 -0.479 RESID 101 (V): N 121.612 121.612 120.756 0.856 RESID 101 (V): CA 58.728 58.728 63.100 -4.372 RESID 101 (V): CB 30.010 30.010 33.174 -3.164 RESID 101 (V): H 8.484 8.484 8.278 0.206 RESID 102 (N): N 118.997 118.997 118.699 0.298 RESID 102 (N): CA 56.518 56.518 54.053 2.465 RESID 102 (N): CB 38.488 38.488 37.346 1.142 RESID 102 (N): H 8.010 8.010 8.219 -0.209 RESID 103 (H): N 114.123 114.123 120.905 -6.782 RESID 103 (H): HA 4.290 4.290 4.162 0.128 RESID 103 (H): CA 57.386 57.386 58.996 -1.610 RESID 103 (H): CB 29.639 29.639 28.890 0.749 RESID 103 (H): H 7.817 7.817 7.986 -0.169 RESID 104 (F): N 117.452 117.452 111.971 5.481 RESID 104 (F): CA 57.411 57.411 56.942 0.469 RESID 104 (F): CB 40.120 40.120 39.155 0.965 RESID 104 (F): H 8.315 8.315 6.185 2.130 RESID 105 (A): N 126.820 126.820 124.038 2.782 RESID 105 (A): CA 49.383 49.383 49.252 0.131 RESID 105 (A): CB 17.252 17.252 19.574 -2.322 RESID 105 (A): H 9.290 9.290 8.055 1.235 RESID 106 (P): CA 65.904 65.904 64.274 1.630 RESID 106 (P): CB 30.445 30.445 32.380 -1.935 RESID 107 (D): N 110.250 110.250 119.018 -8.768 RESID 107 (D): CA 53.849 53.849 55.699 -1.850 RESID 107 (D): CB 38.993 38.993 40.986 -1.993 RESID 107 (D): H 8.122 8.122 8.621 -0.499 RESID 108 (E): N 120.254 120.254 120.424 -0.170 RESID 108 (E): CA 55.584 55.584 56.281 -0.697 RESID 108 (E): CB 28.838 28.838 28.055 0.783 RESID 108 (E): H 8.164 8.164 8.581 -0.417 RESID 109 (L): N 120.135 120.135 121.683 -1.548 RESID 109 (L): CA 52.717 52.717 53.660 -0.943 RESID 109 (L): CB 45.419 45.419 45.750 -0.331 RESID 109 (L): H 7.113 7.113 7.673 -0.560 RESID 110 (T): N 115.508 115.508 122.386 -6.878 RESID 110 (T): CA 60.148 60.148 61.297 -1.149 RESID 110 (T): CB 71.203 71.203 70.685 0.518 RESID 111 (V): N 124.271 124.271 127.568 -3.297 RESID 111 (V): HA 4.824 4.824 4.266 0.558 RESID 111 (V): CA 61.069 61.069 62.287 -1.218 RESID 111 (V): CB 32.613 32.613 32.212 0.401 RESID 111 (V): H 8.448 8.448 8.783 -0.335 RESID 112 (K): N 127.684 127.684 128.863 -1.179 RESID 112 (K): CA 54.406 54.406 54.733 -0.327 RESID 112 (K): CB 35.342 35.342 34.840 0.502 RESID 112 (K): H 9.060 9.060 8.337 0.723 RESID 113 (T): N 118.383 118.383 120.562 -2.179 RESID 113 (T): CA 60.487 60.487 61.967 -1.480 RESID 113 (T): CB 68.992 68.992 69.769 -0.777 RESID 113 (T): H 8.536 8.536 8.620 -0.084 RESID 114 (K): N 125.354 125.354 127.379 -2.025 RESID 114 (K): CA 55.481 55.481 54.959 0.522 RESID 114 (K): CB 33.686 33.686 33.531 0.155 RESID 114 (K): H 8.650 8.650 9.202 -0.552 RESID 115 (D): N 124.373 124.373 127.156 -2.783 RESID 115 (D): HA 4.373 4.373 4.365 0.008 RESID 115 (D): CA 55.485 55.485 55.525 -0.040 RESID 115 (D): CB 39.176 39.176 39.812 -0.636 RESID 115 (D): H 9.018 9.018 9.383 -0.365 RESID 116 (G): N 105.265 105.265 104.502 0.763 RESID 116 (G): CA 45.343 45.343 44.971 0.372 RESID 116 (G): H 8.677 8.677 8.090 0.587 RESID 117 (V): N 120.174 120.174 122.545 -2.371 RESID 117 (V): HA 5.008 5.008 4.455 0.553 RESID 117 (V): CA 59.834 59.834 62.460 -2.626 RESID 117 (V): CB 34.800 34.800 32.112 2.688 RESID 117 (V): H 7.790 7.790 8.435 -0.645 RESID 118 (V): N 125.349 125.349 128.684 -3.335 RESID 118 (V): HA 4.676 4.676 4.343 0.333 RESID 118 (V): CA 60.349 60.349 61.809 -1.460 RESID 118 (V): CB 32.602 32.602 32.678 -0.076 RESID 119 (E): N 128.922 128.922 128.112 0.810 RESID 119 (E): CA 53.883 53.883 54.618 -0.736 RESID 119 (E): CB 32.066 32.066 34.101 -2.035 RESID 119 (E): H 9.417 9.417 8.275 1.142 RESID 120 (I): N 129.583 129.583 124.205 5.378 RESID 120 (I): CA 59.681 59.681 59.751 -0.070 RESID 120 (I): CB 40.042 40.042 40.652 -0.610 RESID 120 (I): H 9.616 9.616 8.667 0.949 RESID 121 (T): N 121.955 121.955 122.422 -0.467 RESID 121 (T): CA 59.950 59.950 61.435 -1.485 RESID 121 (T): CB 70.943 70.943 69.252 1.691 RESID 121 (T): H 8.686 8.686 9.101 -0.415 RESID 122 (G): N 111.809 111.809 113.105 -1.296 RESID 122 (G): CA 43.346 43.346 45.201 -1.855 RESID 122 (G): H 6.961 6.961 8.149 -1.188 RESID 123 (K): N 122.817 122.817 124.141 -1.324 RESID 123 (K): CA 56.015 56.015 54.248 1.767 RESID 123 (K): CB 33.748 33.748 36.533 -2.785 RESID 123 (K): H 8.041 8.041 7.756 0.285 RESID 124 (H): N 122.330 122.330 116.644 5.686 RESID 124 (H): CA 53.525 53.525 53.980 -0.455 RESID 124 (H): CB 32.205 32.205 32.444 -0.239 RESID 124 (H): H 9.090 9.090 8.082 1.008 RESID 125 (E): N 122.817 122.817 120.563 2.254 RESID 125 (E): HA 4.418 4.418 4.417 0.001 RESID 125 (E): CA 54.377 54.377 55.978 -1.601 RESID 125 (E): CB 29.304 29.304 31.143 -1.839 RESID 126 (E): N 118.410 118.410 120.412 -2.002 RESID 126 (E): HA 4.155 4.155 3.888 0.267 RESID 126 (E): CA 57.815 57.815 58.071 -0.256 RESID 126 (E): CB 29.373 29.373 29.490 -0.117 RESID 126 (E): H 8.800 8.800 8.526 0.274 RESID 127 (R): N 124.867 124.867 125.029 -0.162 RESID 127 (R): HA 4.880 4.880 4.550 0.330 RESID 127 (R): CA 53.544 53.544 54.182 -0.638 RESID 127 (R): CB 32.379 32.379 32.739 -0.360 RESID 127 (R): H 8.921 8.921 7.937 0.984 RESID 128 (Q): N 122.883 122.883 123.219 -0.336 RESID 128 (Q): HA 4.503 4.503 4.474 0.029 RESID 128 (Q): CA 55.175 55.175 55.845 -0.670 RESID 128 (Q): CB 28.933 28.933 29.896 -0.963 RESID 128 (Q): H 8.758 8.758 8.560 0.198 RESID 129 (D): N 128.171 128.171 126.549 1.622 RESID 129 (D): CA 51.655 51.655 52.722 -1.067 RESID 129 (D): CB 41.155 41.155 43.743 -2.588 RESID 129 (D): H 8.892 8.892 8.545 0.347 RESID 130 (E): N 114.822 114.822 121.516 -6.694 RESID 130 (E): HA 3.947 3.947 4.043 -0.096 RESID 130 (E): CA 58.201 58.201 57.807 0.394 RESID 130 (E): CB 28.013 28.013 29.545 -1.532 RESID 130 (E): H 8.799 8.799 8.753 0.046 RESID 131 (H): N 115.145 115.145 115.761 -0.616 RESID 131 (H): HA 4.980 4.980 4.746 0.234 RESID 131 (H): CA 55.377 55.377 55.412 -0.035 RESID 131 (H): CB 32.300 32.300 29.660 2.640 RESID 131 (H): H 7.794 7.794 8.410 -0.616 RESID 132 (G): N 108.839 108.839 107.485 1.354 RESID 132 (G): CA 45.750 45.750 44.580 1.170 RESID 132 (G): H 7.516 7.516 7.794 -0.278 RESID 133 (Y): N 122.032 122.032 119.419 2.613 RESID 133 (Y): CA 56.072 56.072 56.537 -0.465 RESID 133 (Y): CB 41.340 41.340 39.973 1.367 RESID 133 (Y): H 8.355 8.355 8.082 0.273 RESID 134 (I): N 118.356 118.356 124.700 -6.344 RESID 134 (I): CA 57.630 57.630 60.641 -3.011 RESID 134 (I): CB 41.527 41.527 40.222 1.305 RESID 134 (I): H 8.949 8.949 8.929 0.020 RESID 135 (S): N 123.022 123.022 123.322 -0.300 RESID 135 (S): CA 56.890 56.890 57.301 -0.411 RESID 135 (S): CB 65.803 65.803 65.742 0.061 RESID 136 (R): N 114.983 114.983 121.350 -6.367 RESID 136 (R): CA 55.300 55.300 54.190 1.110 RESID 136 (R): CB 36.804 36.804 32.368 4.436 RESID 136 (R): H 5.916 5.916 9.328 -3.412 RESID 137 (C): N 117.966 117.966 116.512 1.454 RESID 137 (C): CA 55.918 55.918 57.043 -1.125 RESID 137 (C): CB 41.577 41.577 28.975 12.602 RESID 137 (C): H 9.616 9.616 8.180 1.436 RESID 138 (F): N 120.959 120.959 125.971 -5.012 RESID 138 (F): CA 57.921 57.921 57.419 0.502 RESID 138 (F): CB 40.796 40.796 41.203 -0.406 RESID 138 (F): H 9.306 9.306 9.427 -0.121 RESID 139 (T): N 115.870 115.870 119.578 -3.708 RESID 139 (T): CA 62.202 62.202 61.337 0.865 RESID 139 (T): CB 71.765 71.765 70.624 1.141 RESID 139 (T): H 8.336 8.336 8.428 -0.092 RESID 140 (R): N 129.223 129.223 124.050 5.173 RESID 140 (R): CA 53.286 53.286 55.713 -2.427 RESID 140 (R): CB 32.505 32.505 33.960 -1.455 RESID 140 (R): H 9.858 9.858 8.458 1.400 RESID 141 (K): N 123.968 123.968 124.735 -0.767 RESID 141 (K): HA 5.677 5.677 5.027 0.650 RESID 141 (K): CA 53.931 53.931 56.231 -2.300 RESID 141 (K): CB 35.675 35.675 34.873 0.801 RESID 141 (K): H 8.788 8.788 8.697 0.091 RESID 142 (Y): N 121.120 121.120 127.730 -6.610 RESID 142 (Y): CA 55.983 55.983 55.810 0.173 RESID 142 (Y): CB 41.189 41.189 39.527 1.662 RESID 142 (Y): H 9.335 9.335 9.763 -0.428 RESID 143 (T): N 119.260 119.260 122.030 -2.770 RESID 143 (T): CA 62.091 62.091 63.008 -0.916 RESID 143 (T): CB 68.728 68.728 68.641 0.087 RESID 143 (T): H 8.907 8.907 8.918 -0.011 RESID 144 (L): N 128.655 128.655 129.188 -0.533 RESID 144 (L): CA 52.057 52.057 51.561 0.496 RESID 144 (L): CB 40.611 40.611 42.671 -2.060 RESID 144 (L): H 8.190 8.190 7.994 0.196 RESID 146 (P): CA 62.697 62.697 62.683 0.014 RESID 146 (P): CB 30.337 30.337 29.612 0.725 RESID 147 (G): N 109.243 109.243 106.108 3.135 RESID 147 (G): CA 44.659 44.659 45.461 -0.802 RESID 147 (G): H 8.473 8.473 8.006 0.467 RESID 148 (V): N 120.323 120.323 124.405 -4.082 RESID 148 (V): HA 3.867 3.867 4.307 -0.440 RESID 148 (V): CA 62.132 62.132 62.151 -0.019 RESID 148 (V): CB 30.798 30.798 32.918 -2.120 RESID 148 (V): H 7.020 7.020 7.508 -0.488 RESID 149 (D): N 130.411 130.411 128.549 1.862 RESID 149 (D): CA 49.931 49.931 51.818 -1.887 RESID 149 (D): CB 40.925 40.925 42.358 -1.433 RESID 149 (D): H 8.798 8.798 8.585 0.213 RESID 150 (P): HA 4.039 4.039 4.610 -0.571 RESID 150 (P): CA 64.379 64.379 64.184 0.195 RESID 150 (P): CB 31.158 31.158 32.769 -1.611 RESID 151 (T): N 108.501 108.501 110.158 -1.657 RESID 151 (T): CA 63.540 63.540 63.546 -0.006 RESID 151 (T): CB 68.784 68.784 69.302 -0.518 RESID 151 (T): H 8.295 8.295 8.233 0.062 RESID 152 (Q): N 119.655 119.655 120.237 -0.582 RESID 152 (Q): HA 4.433 4.433 4.430 0.003 RESID 152 (Q): CA 54.247 54.247 56.304 -2.057 RESID 152 (Q): CB 28.118 28.118 30.023 -1.905 RESID 153 (V): N 120.424 120.424 120.977 -0.553 RESID 153 (V): HA 4.584 4.584 4.044 0.540 RESID 153 (V): CA 62.129 62.129 62.110 0.019 RESID 153 (V): CB 30.632 30.632 30.278 0.354 RESID 153 (V): H 6.881 6.881 7.633 -0.752 RESID 154 (S): N 124.948 124.948 123.398 1.550 RESID 154 (S): CA 56.292 56.292 57.339 -1.047 RESID 154 (S): CB 66.028 66.028 64.523 1.505 RESID 154 (S): H 9.507 9.507 8.005 1.502 RESID 155 (S): N 114.211 114.211 115.278 -1.067 RESID 155 (S): CA 56.407 56.407 57.502 -1.095 RESID 155 (S): CB 66.880 66.880 66.689 0.191 RESID 155 (S): H 8.390 8.390 8.120 0.270 RESID 156 (S): N 114.400 114.400 118.712 -4.312 RESID 156 (S): CA 57.035 57.035 57.594 -0.559 RESID 156 (S): CB 65.136 65.136 65.053 0.083 RESID 156 (S): H 8.679 8.679 8.953 -0.274 RESID 157 (L): N 127.132 127.132 124.224 2.908 RESID 157 (L): CA 52.943 52.943 53.773 -0.830 RESID 157 (L): CB 43.606 43.606 46.012 -2.406 RESID 157 (L): H 8.623 8.623 8.424 0.199 RESID 158 (S): N 124.449 124.449 117.883 6.566 RESID 158 (S): CA 55.551 55.551 55.249 0.302 RESID 158 (S): CB 63.266 63.266 64.838 -1.571 RESID 158 (S): H 8.926 8.926 7.977 0.949 RESID 159 (P): CA 64.391 64.391 65.067 -0.676 RESID 159 (P): CB 30.274 30.274 31.990 -1.716 RESID 160 (E): N 113.862 113.862 114.634 -0.772 RESID 160 (E): HA 4.315 4.315 3.124 1.191 RESID 160 (E): CA 56.071 56.071 55.752 0.319 RESID 160 (E): CB 28.031 28.031 27.470 0.561 RESID 160 (E): H 7.884 7.884 8.178 -0.294 RESID 161 (G): N 108.198 108.198 107.387 0.811 RESID 161 (G): CA 45.836 45.836 45.737 0.099 RESID 161 (G): H 8.093 8.093 7.796 0.297 RESID 162 (T): N 113.714 113.714 114.955 -1.241 RESID 162 (T): CA 61.051 61.051 61.507 -0.456 RESID 162 (T): CB 68.924 68.924 69.182 -0.258 RESID 162 (T): H 7.436 7.436 7.364 0.072 RESID 163 (L): N 106.660 106.660 131.358 -24.698 RESID 163 (L): CA 53.400 53.400 52.254 1.146 RESID 163 (L): CB 43.882 43.882 44.376 -0.494 RESID 163 (L): H 9.571 9.571 8.557 1.014 RESID 164 (T): N 123.931 123.931 122.143 1.788 RESID 164 (T): CA 61.246 61.246 60.289 0.957 RESID 164 (T): CB 70.034 70.034 69.552 0.482 RESID 164 (T): H 9.165 9.165 9.112 0.053 RESID 165 (V): N 128.872 128.872 123.098 5.774 RESID 165 (V): HA 4.887 4.887 4.860 0.027 RESID 165 (V): CA 60.037 60.037 59.248 0.789 RESID 165 (V): CB 32.397 32.397 32.938 -0.541 RESID 165 (V): H 8.892 8.892 9.124 -0.232 RESID 166 (E): N 122.017 122.017 127.315 -5.298 RESID 166 (E): HA 5.976 5.976 5.441 0.535 RESID 166 (E): CA 53.604 53.604 54.203 -0.599 RESID 166 (E): CB 34.427 34.427 32.008 2.420 RESID 166 (E): H 8.973 8.973 8.413 0.560 RESID 167 (A): N 121.099 121.099 124.446 -3.347 RESID 167 (A): CA 49.696 49.696 50.851 -1.155 RESID 167 (A): CB 21.689 21.689 21.419 0.270 RESID 167 (A): H 9.464 9.464 8.621 0.843 RESID 168 (P): HA 4.644 4.644 4.669 -0.025 RESID 168 (P): CA 62.139 62.139 62.592 -0.453 RESID 168 (P): CB 30.564 30.564 31.063 -0.499 RESID 169 (M): N 120.747 120.747 123.528 -2.781 RESID 169 (M): CA 51.702 51.702 52.256 -0.554 RESID 169 (M): CB 31.123 31.123 32.391 -1.268 RESID 169 (M): H 7.726 7.726 8.017 -0.291 RESID 170 (P): HA 4.401 4.401 4.408 -0.007 RESID 170 (P): CA 62.148 62.148 62.516 -0.367 RESID 170 (P): CB 30.765 30.765 31.072 -0.307 RESID 171 (K): N 123.033 123.033 124.909 -1.876 RESID 171 (K): HA 4.300 4.300 4.134 0.166 RESID 171 (K): CA 55.621 55.621 56.196 -0.575 RESID 171 (K): CB 31.856 31.856 30.227 1.629 RESID 171 (K): H 8.296 8.296 8.458 -0.162 RESID 172 (L): N 124.281 124.281 122.891 1.390 RESID 172 (L): CA 54.400 54.400 57.129 -2.729 RESID 172 (L): CB 41.389 41.389 41.787 -0.398 RESID 172 (L): H 8.262 8.262 8.854 -0.592 RESID 173 (A): N 125.260 125.260 120.414 4.846 RESID 173 (A): CA 51.903 51.903 51.465 0.438 RESID 173 (A): CB 17.894 17.894 17.159 0.735 RESID 173 (A): H 8.343 8.343 8.322 0.021 RESID 174 (T): N 112.925 112.925 117.052 -4.127 RESID 174 (T): CA 61.562 61.562 63.187 -1.625 RESID 174 (T): CB 69.156 69.156 67.606 1.550 RESID 174 (T): H 7.990 7.990 8.194 -0.204 RESID 175 (Q): HA 4.425 4.425 4.443 -0.018 RESID 175 (Q): CA 55.430 55.430 56.070 -0.640 RESID 175 (Q): CB 28.460 28.460 30.328 -1.869 N HA C CA CB H RESID 81 (L): 4.851 ----- ----- ----- -0.269 -0.077 RESID 84 (G): ----- ----- ----- 0.296 ----- ----- RESID 85 (V): -3.717 ----- ----- -1.206 0.696 -0.489 RESID 86 (S): ----- ----- ----- -0.364 -1.245 ----- RESID 87 (E): 3.778 ----- ----- -1.936 ----- ----- RESID 88 (I): ----- ----- ----- -1.829 -0.048 ----- RESID 89 (R): 3.073 ----- ----- -1.965 -0.557 0.123 RESID 93 (D): ----- 0.237 ----- -2.049 0.116 ----- RESID 94 (R): 3.108 0.270 ----- -0.027 0.767 -0.245 RESID 95 (W): 3.592 ----- ----- -1.059 -1.935 0.434 RESID 96 (R): ----- 0.195 ----- -0.103 0.848 ----- RESID 97 (V): -6.821 0.141 ----- -1.980 -1.726 -0.520 RESID 98 (S): -1.384 ----- ----- -0.480 0.984 ----- RESID 99 (L): -2.533 ----- ----- -0.357 2.473 -0.063 RESID 100 (D): ----- ----- ----- -1.997 -0.479 ----- RESID 101 (V): 0.856 ----- ----- -4.372 -3.164 0.206 RESID 102 (N): 0.298 ----- ----- 2.465 1.142 -0.209 RESID 103 (H): -6.782 0.128 ----- -1.610 0.749 -0.169 RESID 104 (F): 5.481 ----- ----- 0.469 0.965 2.130 RESID 105 (A): 2.782 ----- ----- 0.131 -2.322 1.235 RESID 106 (P): ----- ----- ----- 1.630 -1.935 ----- RESID 107 (D): -8.768 ----- ----- -1.850 -1.993 -0.499 RESID 108 (E): -0.170 ----- ----- -0.697 0.783 -0.417 RESID 109 (L): -1.548 ----- ----- -0.943 -0.331 -0.560 RESID 110 (T): -6.878 ----- ----- -1.149 0.518 ----- RESID 111 (V): -3.297 0.558 ----- -1.218 0.401 -0.335 RESID 112 (K): -1.179 ----- ----- -0.327 0.502 0.723 RESID 113 (T): -2.179 ----- ----- -1.480 -0.777 -0.084 RESID 114 (K): -2.025 ----- ----- 0.522 0.155 -0.552 RESID 115 (D): -2.783 0.008 ----- -0.040 -0.636 -0.365 RESID 116 (G): 0.763 ----- ----- 0.372 ----- 0.587 RESID 117 (V): -2.371 0.553 ----- -2.626 2.688 -0.645 RESID 118 (V): -3.335 0.333 ----- -1.460 -0.076 ----- RESID 119 (E): 0.810 ----- ----- -0.736 -2.035 1.142 RESID 120 (I): 5.378 ----- ----- -0.070 -0.610 0.949 RESID 121 (T): -0.467 ----- ----- -1.485 1.691 -0.415 RESID 122 (G): -1.296 ----- ----- -1.855 ----- -1.188 RESID 123 (K): -1.324 ----- ----- 1.767 -2.785 0.285 RESID 124 (H): 5.686 ----- ----- -0.455 -0.239 1.008 RESID 125 (E): 2.254 0.001 ----- -1.601 -1.839 ----- RESID 126 (E): -2.002 0.267 ----- -0.256 -0.117 0.274 RESID 127 (R): -0.162 0.330 ----- -0.638 -0.360 0.984 RESID 128 (Q): -0.336 0.029 ----- -0.670 -0.963 0.198 RESID 129 (D): 1.622 ----- ----- -1.067 -2.588 0.347 RESID 130 (E): -6.694 -0.096 ----- 0.394 -1.532 0.046 RESID 131 (H): -0.616 0.234 ----- -0.035 2.640 -0.616 RESID 132 (G): 1.354 ----- ----- 1.170 ----- -0.278 RESID 133 (Y): 2.613 ----- ----- -0.465 1.367 0.273 RESID 134 (I): -6.344 ----- ----- -3.011 1.305 0.020 RESID 135 (S): -0.300 ----- ----- -0.411 0.061 ----- RESID 136 (R): -6.367 ----- ----- 1.110 4.436 -3.412 RESID 137 (C): 1.454 ----- ----- -1.125 12.602 1.436 RESID 138 (F): -5.012 ----- ----- 0.502 -0.406 -0.121 RESID 139 (T): -3.708 ----- ----- 0.865 1.141 -0.092 RESID 140 (R): 5.173 ----- ----- -2.427 -1.455 1.400 RESID 141 (K): -0.767 0.650 ----- -2.300 0.801 0.091 RESID 142 (Y): -6.610 ----- ----- 0.173 1.662 -0.428 RESID 143 (T): -2.770 ----- ----- -0.916 0.087 -0.011 RESID 144 (L): -0.533 ----- ----- 0.496 -2.060 0.196 RESID 146 (P): ----- ----- ----- 0.014 0.725 ----- RESID 147 (G): 3.135 ----- ----- -0.802 ----- 0.467 RESID 148 (V): -4.082 -0.440 ----- -0.019 -2.120 -0.488 RESID 149 (D): 1.862 ----- ----- -1.887 -1.433 0.213 RESID 150 (P): ----- -0.571 ----- 0.195 -1.611 ----- RESID 151 (T): -1.657 ----- ----- -0.006 -0.518 0.062 RESID 152 (Q): -0.582 0.003 ----- -2.057 -1.905 ----- RESID 153 (V): -0.553 0.540 ----- 0.019 0.354 -0.752 RESID 154 (S): 1.550 ----- ----- -1.047 1.505 1.502 RESID 155 (S): -1.067 ----- ----- -1.095 0.191 0.270 RESID 156 (S): -4.312 ----- ----- -0.559 0.083 -0.274 RESID 157 (L): 2.908 ----- ----- -0.830 -2.406 0.199 RESID 158 (S): 6.566 ----- ----- 0.302 -1.571 0.949 RESID 159 (P): ----- ----- ----- -0.676 -1.716 ----- RESID 160 (E): -0.772 1.191 ----- 0.319 0.561 -0.294 RESID 161 (G): 0.811 ----- ----- 0.099 ----- 0.297 RESID 162 (T): -1.241 ----- ----- -0.456 -0.258 0.072 RESID 163 (L): -24.698 ----- ----- 1.146 -0.494 1.014 RESID 164 (T): 1.788 ----- ----- 0.957 0.482 0.053 RESID 165 (V): 5.774 0.027 ----- 0.789 -0.541 -0.232 RESID 166 (E): -5.298 0.535 ----- -0.599 2.420 0.560 RESID 167 (A): -3.347 ----- ----- -1.155 0.270 0.843 RESID 168 (P): ----- -0.025 ----- -0.453 -0.499 ----- RESID 169 (M): -2.781 ----- ----- -0.554 -1.268 -0.291 RESID 170 (P): ----- -0.007 ----- -0.367 -0.307 ----- RESID 171 (K): -1.876 0.166 ----- -0.575 1.629 -0.162 RESID 172 (L): 1.390 ----- ----- -2.729 -0.398 -0.592 RESID 173 (A): 4.846 ----- ----- 0.438 0.735 0.021 RESID 174 (T): -4.127 ----- ----- -1.625 1.550 -0.204 RESID 175 (Q): ----- -0.018 ----- -0.640 -1.869 ----- DATA CS_STAT_INFO N RMS: 4.556 ppm Count: 76 Average Difference: 0.946 +/- 4.486 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 32 Average Difference: -0.234 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 89 Average Difference: 0.613 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.990 ppm Count: 83 Average Difference: 0.027 +/- 2.002 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 69 Average Difference: -0.080 +/- 0.756 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 56.113 -1.077 RESID 80 (Q): CB 28.313 28.313 30.253 -1.940 RESID 81 (L): N 125.126 125.126 120.546 4.580 RESID 81 (L): CB 41.212 41.212 40.576 0.636 RESID 81 (L): H 8.563 8.563 8.019 0.544 RESID 84 (G): CA 44.806 44.806 47.438 -2.632 RESID 85 (V): N 120.010 120.010 121.088 -1.078 RESID 85 (V): CA 62.182 62.182 63.240 -1.058 RESID 85 (V): CB 31.766 31.766 32.805 -1.039 RESID 85 (V): H 7.975 7.975 7.963 0.012 RESID 86 (S): CA 57.128 57.128 58.039 -0.911 RESID 86 (S): CB 63.886 63.886 64.025 -0.139 RESID 87 (E): N 124.764 124.764 122.953 1.811 RESID 87 (E): CA 55.702 55.702 55.561 0.141 RESID 88 (I): CA 59.909 59.909 59.618 0.291 RESID 88 (I): CB 35.909 35.909 37.661 -1.752 RESID 89 (R): N 126.800 126.800 121.186 5.614 RESID 89 (R): CA 54.024 54.024 56.814 -2.790 RESID 89 (R): CB 30.285 30.285 29.935 0.350 RESID 89 (R): H 8.231 8.231 7.371 0.860 RESID 93 (D): HA 4.745 4.745 4.255 0.490 RESID 93 (D): CA 53.541 53.541 56.719 -3.178 RESID 93 (D): CB 41.335 41.335 40.129 1.206 RESID 94 (R): N 121.910 121.910 120.894 1.016 RESID 94 (R): HA 4.823 4.823 4.732 0.091 RESID 94 (R): CA 54.982 54.982 55.224 -0.242 RESID 94 (R): CB 32.387 32.387 30.659 1.728 RESID 94 (R): H 7.811 7.811 8.379 -0.568 RESID 95 (W): N 129.134 129.134 127.117 2.017 RESID 95 (W): CA 55.731 55.731 56.746 -1.015 RESID 95 (W): CB 29.371 29.371 32.137 -2.766 RESID 95 (W): H 9.067 9.067 9.150 -0.083 RESID 96 (R): HA 5.022 5.022 4.955 0.067 RESID 96 (R): CA 55.252 55.252 54.984 0.268 RESID 96 (R): CB 32.455 32.455 31.961 0.494 RESID 97 (V): N 119.924 119.924 126.843 -6.919 RESID 97 (V): HA 4.474 4.474 4.497 -0.023 RESID 97 (V): CA 58.208 58.208 59.950 -1.742 RESID 97 (V): CB 34.114 34.114 36.025 -1.911 RESID 97 (V): H 8.316 8.316 9.055 -0.739 RESID 98 (S): N 116.475 116.475 117.702 -1.227 RESID 98 (S): CA 56.851 56.851 55.795 1.056 RESID 98 (S): CB 66.291 66.291 66.159 0.133 RESID 99 (L): N 122.870 122.870 124.034 -1.164 RESID 99 (L): CA 53.560 53.560 54.085 -0.525 RESID 99 (L): CB 44.394 44.394 43.127 1.267 RESID 99 (L): H 9.161 9.161 8.956 0.205 RESID 100 (D): CA 53.766 53.766 55.980 -2.214 RESID 100 (D): CB 39.856 39.856 39.893 -0.037 RESID 101 (V): N 121.612 121.612 120.121 1.491 RESID 101 (V): CA 58.728 58.728 63.549 -4.821 RESID 101 (V): CB 30.010 30.010 32.242 -2.232 RESID 101 (V): H 8.484 8.484 7.537 0.947 RESID 102 (N): N 118.997 118.997 119.652 -0.655 RESID 102 (N): CA 56.518 56.518 55.384 1.134 RESID 102 (N): CB 38.488 38.488 37.760 0.728 RESID 102 (N): H 8.010 8.010 8.031 -0.021 RESID 103 (H): N 114.123 114.123 117.966 -3.843 RESID 103 (H): HA 4.290 4.290 4.121 0.169 RESID 103 (H): CA 57.386 57.386 58.494 -1.108 RESID 103 (H): CB 29.639 29.639 28.574 1.065 RESID 103 (H): H 7.817 7.817 8.130 -0.313 RESID 104 (F): N 117.452 117.452 114.771 2.681 RESID 104 (F): CA 57.411 57.411 58.161 -0.750 RESID 104 (F): CB 40.120 40.120 39.563 0.557 RESID 104 (F): H 8.315 8.315 7.306 1.009 RESID 105 (A): N 126.820 126.820 120.472 6.348 RESID 105 (A): CA 49.383 49.383 49.986 -0.603 RESID 105 (A): CB 17.252 17.252 19.972 -2.720 RESID 105 (A): H 9.290 9.290 8.553 0.737 RESID 106 (P): CA 65.904 65.904 64.100 1.804 RESID 106 (P): CB 30.445 30.445 32.480 -2.035 RESID 107 (D): N 110.250 110.250 120.008 -9.758 RESID 107 (D): CA 53.849 53.849 55.326 -1.477 RESID 107 (D): CB 38.993 38.993 41.049 -2.056 RESID 107 (D): H 8.122 8.122 8.396 -0.274 RESID 108 (E): N 120.254 120.254 121.386 -1.132 RESID 108 (E): CA 55.584 55.584 55.789 -0.205 RESID 108 (E): CB 28.838 28.838 28.543 0.295 RESID 108 (E): H 8.164 8.164 8.410 -0.246 RESID 109 (L): N 120.135 120.135 122.025 -1.890 RESID 109 (L): CA 52.717 52.717 53.733 -1.016 RESID 109 (L): CB 45.419 45.419 46.549 -1.130 RESID 109 (L): H 7.113 7.113 7.678 -0.565 RESID 110 (T): N 115.508 115.508 119.527 -4.019 RESID 110 (T): CA 60.148 60.148 61.003 -0.855 RESID 110 (T): CB 71.203 71.203 70.845 0.358 RESID 111 (V): N 124.271 124.271 126.961 -2.690 RESID 111 (V): HA 4.824 4.824 4.275 0.549 RESID 111 (V): CA 61.069 61.069 62.204 -1.135 RESID 111 (V): CB 32.613 32.613 32.374 0.239 RESID 111 (V): H 8.448 8.448 8.711 -0.263 RESID 112 (K): N 127.684 127.684 128.941 -1.257 RESID 112 (K): CA 54.406 54.406 54.867 -0.461 RESID 112 (K): CB 35.342 35.342 34.600 0.742 RESID 112 (K): H 9.060 9.060 8.172 0.888 RESID 113 (T): N 118.383 118.383 120.469 -2.086 RESID 113 (T): CA 60.487 60.487 62.026 -1.539 RESID 113 (T): CB 68.992 68.992 69.599 -0.607 RESID 113 (T): H 8.536 8.536 8.627 -0.091 RESID 114 (K): N 125.354 125.354 127.606 -2.252 RESID 114 (K): CA 55.481 55.481 54.881 0.600 RESID 114 (K): CB 33.686 33.686 33.701 -0.015 RESID 114 (K): H 8.650 8.650 8.997 -0.347 RESID 115 (D): N 124.373 124.373 128.412 -4.039 RESID 115 (D): HA 4.373 4.373 4.357 0.016 RESID 115 (D): CA 55.485 55.485 55.498 -0.013 RESID 115 (D): CB 39.176 39.176 39.991 -0.815 RESID 115 (D): H 9.018 9.018 9.393 -0.375 RESID 116 (G): N 105.265 105.265 105.611 -0.346 RESID 116 (G): CA 45.343 45.343 45.041 0.302 RESID 116 (G): H 8.677 8.677 8.145 0.532 RESID 117 (V): N 120.174 120.174 122.370 -2.196 RESID 117 (V): HA 5.008 5.008 4.674 0.334 RESID 117 (V): CA 59.834 59.834 62.216 -2.382 RESID 117 (V): CB 34.800 34.800 31.773 3.027 RESID 117 (V): H 7.790 7.790 8.360 -0.570 RESID 118 (V): N 125.349 125.349 128.758 -3.409 RESID 118 (V): HA 4.676 4.676 4.314 0.362 RESID 118 (V): CA 60.349 60.349 61.799 -1.450 RESID 118 (V): CB 32.602 32.602 32.682 -0.080 RESID 119 (E): N 128.922 128.922 128.298 0.624 RESID 119 (E): CA 53.883 53.883 54.641 -0.758 RESID 119 (E): CB 32.066 32.066 34.129 -2.063 RESID 119 (E): H 9.417 9.417 8.202 1.215 RESID 120 (I): N 129.583 129.583 124.920 4.663 RESID 120 (I): CA 59.681 59.681 59.546 0.135 RESID 120 (I): CB 40.042 40.042 40.374 -0.332 RESID 120 (I): H 9.616 9.616 8.205 1.411 RESID 121 (T): N 121.955 121.955 125.093 -3.138 RESID 121 (T): CA 59.950 59.950 61.700 -1.750 RESID 121 (T): CB 70.943 70.943 69.181 1.762 RESID 121 (T): H 8.686 8.686 9.068 -0.382 RESID 122 (G): N 111.809 111.809 112.715 -0.906 RESID 122 (G): CA 43.346 43.346 45.212 -1.866 RESID 122 (G): H 6.961 6.961 8.099 -1.138 RESID 123 (K): N 122.817 122.817 125.579 -2.762 RESID 123 (K): CA 56.015 56.015 54.279 1.736 RESID 123 (K): CB 33.748 33.748 35.012 -1.264 RESID 123 (K): H 8.041 8.041 7.808 0.233 RESID 124 (H): N 122.330 122.330 124.558 -2.228 RESID 124 (H): CA 53.525 53.525 56.517 -2.991 RESID 124 (H): CB 32.205 32.205 32.895 -0.690 RESID 124 (H): H 9.090 9.090 8.904 0.186 RESID 125 (E): N 122.817 122.817 121.539 1.278 RESID 125 (E): HA 4.418 4.418 4.122 0.296 RESID 125 (E): CA 54.377 54.377 56.749 -2.372 RESID 125 (E): CB 29.304 29.304 30.363 -1.059 RESID 126 (E): N 118.410 118.410 121.422 -3.012 RESID 126 (E): HA 4.155 4.155 4.157 -0.002 RESID 126 (E): CA 57.815 57.815 56.791 1.024 RESID 126 (E): CB 29.373 29.373 29.032 0.341 RESID 126 (E): H 8.800 8.800 8.651 0.149 RESID 127 (R): N 124.867 124.867 125.837 -0.970 RESID 127 (R): HA 4.880 4.880 4.473 0.407 RESID 127 (R): CA 53.544 53.544 56.176 -2.632 RESID 127 (R): CB 32.379 32.379 31.709 0.671 RESID 127 (R): H 8.921 8.921 7.768 1.153 RESID 128 (Q): N 122.883 122.883 124.434 -1.551 RESID 128 (Q): HA 4.503 4.503 4.691 -0.188 RESID 128 (Q): CA 55.175 55.175 55.235 -0.060 RESID 128 (Q): CB 28.933 28.933 29.862 -0.929 RESID 128 (Q): H 8.758 8.758 8.679 0.079 RESID 129 (D): N 128.171 128.171 126.895 1.276 RESID 129 (D): CA 51.655 51.655 52.931 -1.276 RESID 129 (D): CB 41.155 41.155 43.456 -2.301 RESID 129 (D): H 8.892 8.892 8.973 -0.081 RESID 130 (E): N 114.822 114.822 120.039 -5.217 RESID 130 (E): HA 3.947 3.947 3.924 0.023 RESID 130 (E): CA 58.201 58.201 58.042 0.159 RESID 130 (E): CB 28.013 28.013 28.712 -0.699 RESID 130 (E): H 8.799 8.799 8.916 -0.117 RESID 131 (H): N 115.145 115.145 113.715 1.430 RESID 131 (H): HA 4.980 4.980 4.847 0.133 RESID 131 (H): CA 55.377 55.377 55.494 -0.117 RESID 131 (H): CB 32.300 32.300 30.214 2.086 RESID 131 (H): H 7.794 7.794 7.909 -0.115 RESID 132 (G): N 108.839 108.839 107.747 1.092 RESID 132 (G): CA 45.750 45.750 44.916 0.834 RESID 132 (G): H 7.516 7.516 8.042 -0.526 RESID 133 (Y): N 122.032 122.032 119.213 2.819 RESID 133 (Y): CA 56.072 56.072 55.961 0.111 RESID 133 (Y): CB 41.340 41.340 40.627 0.713 RESID 133 (Y): H 8.355 8.355 8.098 0.257 RESID 134 (I): N 118.356 118.356 123.548 -5.192 RESID 134 (I): CA 57.630 57.630 60.801 -3.171 RESID 134 (I): CB 41.527 41.527 40.623 0.904 RESID 134 (I): H 8.949 8.949 9.095 -0.146 RESID 135 (S): N 123.022 123.022 124.615 -1.593 RESID 135 (S): CA 56.890 56.890 57.038 -0.148 RESID 135 (S): CB 65.803 65.803 64.700 1.103 RESID 136 (R): N 114.983 114.983 120.738 -5.755 RESID 136 (R): CA 55.300 55.300 54.881 0.419 RESID 136 (R): CB 36.804 36.804 32.731 4.073 RESID 136 (R): H 5.916 5.916 8.505 -2.589 RESID 137 (C): N 117.966 117.966 116.759 1.207 RESID 137 (C): CA 55.918 55.918 57.340 -1.423 RESID 137 (C): CB 41.577 41.577 29.548 12.029 RESID 137 (C): H 9.616 9.616 8.353 1.263 RESID 138 (F): N 120.959 120.959 126.099 -5.140 RESID 138 (F): CA 57.921 57.921 57.311 0.610 RESID 138 (F): CB 40.796 40.796 40.650 0.146 RESID 138 (F): H 9.306 9.306 9.721 -0.415 RESID 139 (T): N 115.870 115.870 120.347 -4.477 RESID 139 (T): CA 62.202 62.202 61.506 0.696 RESID 139 (T): CB 71.765 71.765 69.152 2.613 RESID 139 (T): H 8.336 8.336 8.305 0.031 RESID 140 (R): N 129.223 129.223 127.712 1.511 RESID 140 (R): CA 53.286 53.286 55.124 -1.838 RESID 140 (R): CB 32.505 32.505 32.925 -0.420 RESID 140 (R): H 9.858 9.858 8.139 1.719 RESID 141 (K): N 123.968 123.968 122.861 1.107 RESID 141 (K): HA 5.677 5.677 4.912 0.765 RESID 141 (K): CA 53.931 53.931 56.283 -2.352 RESID 141 (K): CB 35.675 35.675 35.226 0.449 RESID 141 (K): H 8.788 8.788 8.706 0.082 RESID 142 (Y): N 121.120 121.120 127.070 -5.950 RESID 142 (Y): CA 55.983 55.983 55.445 0.538 RESID 142 (Y): CB 41.189 41.189 39.280 1.909 RESID 142 (Y): H 9.335 9.335 9.712 -0.377 RESID 143 (T): N 119.260 119.260 122.060 -2.800 RESID 143 (T): CA 62.091 62.091 62.831 -0.740 RESID 143 (T): CB 68.728 68.728 68.668 0.060 RESID 143 (T): H 8.907 8.907 8.861 0.046 RESID 144 (L): N 128.655 128.655 129.254 -0.599 RESID 144 (L): CA 52.057 52.057 51.523 0.534 RESID 144 (L): CB 40.611 40.611 42.318 -1.707 RESID 144 (L): H 8.190 8.190 8.297 -0.107 RESID 146 (P): CA 62.697 62.697 62.640 0.057 RESID 146 (P): CB 30.337 30.337 29.660 0.677 RESID 147 (G): N 109.243 109.243 107.702 1.541 RESID 147 (G): CA 44.659 44.659 45.748 -1.089 RESID 147 (G): H 8.473 8.473 8.042 0.431 RESID 148 (V): N 120.323 120.323 124.245 -3.922 RESID 148 (V): HA 3.867 3.867 4.149 -0.282 RESID 148 (V): CA 62.132 62.132 62.267 -0.135 RESID 148 (V): CB 30.798 30.798 32.576 -1.778 RESID 148 (V): H 7.020 7.020 7.495 -0.475 RESID 149 (D): N 130.411 130.411 128.269 2.142 RESID 149 (D): CA 49.931 49.931 51.765 -1.834 RESID 149 (D): CB 40.925 40.925 43.093 -2.168 RESID 149 (D): H 8.798 8.798 8.463 0.335 RESID 150 (P): HA 4.039 4.039 4.470 -0.431 RESID 150 (P): CA 64.379 64.379 64.685 -0.306 RESID 150 (P): CB 31.158 31.158 32.252 -1.094 RESID 151 (T): N 108.501 108.501 112.291 -3.790 RESID 151 (T): CA 63.540 63.540 64.037 -0.497 RESID 151 (T): CB 68.784 68.784 69.251 -0.467 RESID 151 (T): H 8.295 8.295 8.228 0.067 RESID 152 (Q): N 119.655 119.655 120.875 -1.220 RESID 152 (Q): HA 4.433 4.433 4.406 0.027 RESID 152 (Q): CA 54.247 54.247 55.676 -1.429 RESID 152 (Q): CB 28.118 28.118 28.956 -0.838 RESID 153 (V): N 120.424 120.424 120.016 0.408 RESID 153 (V): HA 4.584 4.584 4.230 0.354 RESID 153 (V): CA 62.129 62.129 61.497 0.632 RESID 153 (V): CB 30.632 30.632 31.445 -0.813 RESID 153 (V): H 6.881 6.881 7.806 -0.925 RESID 154 (S): N 124.948 124.948 124.108 0.840 RESID 154 (S): CA 56.292 56.292 57.340 -1.048 RESID 154 (S): CB 66.028 66.028 64.265 1.763 RESID 154 (S): H 9.507 9.507 8.380 1.127 RESID 155 (S): N 114.211 114.211 115.896 -1.685 RESID 155 (S): CA 56.407 56.407 57.356 -0.949 RESID 155 (S): CB 66.880 66.880 66.430 0.450 RESID 155 (S): H 8.390 8.390 8.202 0.188 RESID 156 (S): N 114.400 114.400 119.996 -5.596 RESID 156 (S): CA 57.035 57.035 57.427 -0.392 RESID 156 (S): CB 65.136 65.136 64.927 0.209 RESID 156 (S): H 8.679 8.679 9.036 -0.357 RESID 157 (L): N 127.132 127.132 125.741 1.391 RESID 157 (L): CA 52.943 52.943 53.782 -0.840 RESID 157 (L): CB 43.606 43.606 45.092 -1.486 RESID 157 (L): H 8.623 8.623 8.524 0.099 RESID 158 (S): N 124.449 124.449 122.010 2.439 RESID 158 (S): CA 55.551 55.551 54.370 1.181 RESID 158 (S): CB 63.266 63.266 64.892 -1.626 RESID 158 (S): H 8.926 8.926 8.244 0.682 RESID 159 (P): CA 64.391 64.391 64.812 -0.421 RESID 159 (P): CB 30.274 30.274 31.731 -1.457 RESID 160 (E): N 113.862 113.862 116.380 -2.518 RESID 160 (E): HA 4.315 4.315 4.195 0.120 RESID 160 (E): CA 56.071 56.071 55.980 0.091 RESID 160 (E): CB 28.031 28.031 28.387 -0.356 RESID 160 (E): H 7.884 7.884 8.001 -0.117 RESID 161 (G): N 108.198 108.198 108.051 0.147 RESID 161 (G): CA 45.836 45.836 45.563 0.273 RESID 161 (G): H 8.093 8.093 8.120 -0.027 RESID 162 (T): N 113.714 113.714 113.126 0.588 RESID 162 (T): CA 61.051 61.051 60.472 0.579 RESID 162 (T): CB 68.924 68.924 68.910 0.014 RESID 162 (T): H 7.436 7.436 7.431 0.004 RESID 163 (L): N 106.660 106.660 130.790 -24.130 RESID 163 (L): CA 53.400 53.400 52.671 0.729 RESID 163 (L): CB 43.882 43.882 42.094 1.788 RESID 163 (L): H 9.571 9.571 8.104 1.467 RESID 164 (T): N 123.931 123.931 121.269 2.662 RESID 164 (T): CA 61.246 61.246 60.578 0.668 RESID 164 (T): CB 70.034 70.034 69.209 0.825 RESID 164 (T): H 9.165 9.165 9.084 0.081 RESID 165 (V): N 128.872 128.872 122.183 6.689 RESID 165 (V): HA 4.887 4.887 4.972 -0.085 RESID 165 (V): CA 60.037 60.037 60.000 0.037 RESID 165 (V): CB 32.397 32.397 33.978 -1.581 RESID 165 (V): H 8.892 8.892 9.223 -0.331 RESID 166 (E): N 122.017 122.017 128.235 -6.218 RESID 166 (E): HA 5.976 5.976 5.645 0.331 RESID 166 (E): CA 53.604 53.604 54.035 -0.431 RESID 166 (E): CB 34.427 34.427 32.042 2.385 RESID 166 (E): H 8.973 8.973 8.465 0.508 RESID 167 (A): N 121.099 121.099 124.574 -3.475 RESID 167 (A): CA 49.696 49.696 50.718 -1.022 RESID 167 (A): CB 21.689 21.689 21.912 -0.223 RESID 167 (A): H 9.464 9.464 8.958 0.506 RESID 168 (P): HA 4.644 4.644 5.404 -0.760 RESID 168 (P): CA 62.139 62.139 62.247 -0.108 RESID 168 (P): CB 30.564 30.564 31.280 -0.716 RESID 169 (M): N 120.747 120.747 122.749 -2.002 RESID 169 (M): CA 51.702 51.702 52.192 -0.490 RESID 169 (M): CB 31.123 31.123 32.659 -1.536 RESID 169 (M): H 7.726 7.726 7.884 -0.158 RESID 170 (P): HA 4.401 4.401 4.309 0.092 RESID 170 (P): CA 62.148 62.148 62.645 -0.497 RESID 170 (P): CB 30.765 30.765 30.686 0.079 RESID 171 (K): N 123.033 123.033 126.501 -3.468 RESID 171 (K): HA 4.300 4.300 4.042 0.258 RESID 171 (K): CA 55.621 55.621 55.899 -0.278 RESID 171 (K): CB 31.856 31.856 31.148 0.708 RESID 171 (K): H 8.296 8.296 8.261 0.035 RESID 172 (L): N 124.281 124.281 125.930 -1.649 RESID 172 (L): CA 54.400 54.400 54.848 -0.448 RESID 172 (L): CB 41.389 41.389 41.523 -0.134 RESID 172 (L): H 8.262 8.262 8.889 -0.627 RESID 173 (A): N 125.260 125.260 129.033 -3.773 RESID 173 (A): CA 51.903 51.903 52.739 -0.836 RESID 173 (A): CB 17.894 17.894 16.995 0.899 RESID 173 (A): H 8.343 8.343 8.758 -0.415 RESID 174 (T): N 112.925 112.925 114.435 -1.510 RESID 174 (T): CA 61.562 61.562 60.734 0.828 RESID 174 (T): CB 69.156 69.156 70.434 -1.278 RESID 174 (T): H 7.990 7.990 8.008 -0.018 RESID 175 (Q): HA 4.425 4.425 4.152 0.273 RESID 175 (Q): CA 55.430 55.430 56.524 -1.094 RESID 175 (Q): CB 28.460 28.460 27.629 0.831 N HA C CA CB H RESID 81 (L): 4.580 ----- ----- ----- 0.636 0.544 RESID 84 (G): ----- ----- ----- -2.632 ----- ----- RESID 85 (V): -1.078 ----- ----- -1.058 -1.039 0.012 RESID 86 (S): ----- ----- ----- -0.911 -0.139 ----- RESID 87 (E): 1.811 ----- ----- 0.141 ----- ----- RESID 88 (I): ----- ----- ----- 0.291 -1.752 ----- RESID 89 (R): 5.614 ----- ----- -2.790 0.350 0.860 RESID 93 (D): ----- 0.490 ----- -3.178 1.206 ----- RESID 94 (R): 1.016 0.091 ----- -0.242 1.728 -0.568 RESID 95 (W): 2.017 ----- ----- -1.015 -2.766 -0.083 RESID 96 (R): ----- 0.067 ----- 0.268 0.494 ----- RESID 97 (V): -6.919 -0.023 ----- -1.742 -1.911 -0.739 RESID 98 (S): -1.227 ----- ----- 1.056 0.133 ----- RESID 99 (L): -1.164 ----- ----- -0.525 1.267 0.205 RESID 100 (D): ----- ----- ----- -2.214 -0.037 ----- RESID 101 (V): 1.491 ----- ----- -4.821 -2.232 0.947 RESID 102 (N): -0.655 ----- ----- 1.134 0.728 -0.021 RESID 103 (H): -3.843 0.169 ----- -1.108 1.065 -0.313 RESID 104 (F): 2.681 ----- ----- -0.750 0.557 1.009 RESID 105 (A): 6.348 ----- ----- -0.603 -2.720 0.737 RESID 106 (P): ----- ----- ----- 1.804 -2.035 ----- RESID 107 (D): -9.758 ----- ----- -1.477 -2.056 -0.274 RESID 108 (E): -1.132 ----- ----- -0.205 0.295 -0.246 RESID 109 (L): -1.890 ----- ----- -1.016 -1.130 -0.565 RESID 110 (T): -4.019 ----- ----- -0.855 0.358 ----- RESID 111 (V): -2.690 0.549 ----- -1.135 0.239 -0.263 RESID 112 (K): -1.257 ----- ----- -0.461 0.742 0.888 RESID 113 (T): -2.086 ----- ----- -1.539 -0.607 -0.091 RESID 114 (K): -2.252 ----- ----- 0.600 -0.015 -0.347 RESID 115 (D): -4.039 0.016 ----- -0.013 -0.815 -0.375 RESID 116 (G): -0.346 ----- ----- 0.302 ----- 0.532 RESID 117 (V): -2.196 0.334 ----- -2.382 3.027 -0.570 RESID 118 (V): -3.409 0.362 ----- -1.450 -0.080 ----- RESID 119 (E): 0.624 ----- ----- -0.758 -2.063 1.215 RESID 120 (I): 4.663 ----- ----- 0.135 -0.332 1.411 RESID 121 (T): -3.138 ----- ----- -1.750 1.762 -0.382 RESID 122 (G): -0.906 ----- ----- -1.866 ----- -1.138 RESID 123 (K): -2.762 ----- ----- 1.736 -1.264 0.233 RESID 124 (H): -2.228 ----- ----- -2.991 -0.690 0.186 RESID 125 (E): 1.278 0.296 ----- -2.372 -1.059 ----- RESID 126 (E): -3.012 -0.002 ----- 1.024 0.341 0.149 RESID 127 (R): -0.970 0.407 ----- -2.632 0.671 1.153 RESID 128 (Q): -1.551 -0.188 ----- -0.060 -0.929 0.079 RESID 129 (D): 1.276 ----- ----- -1.276 -2.301 -0.081 RESID 130 (E): -5.217 0.023 ----- 0.159 -0.699 -0.117 RESID 131 (H): 1.430 0.133 ----- -0.117 2.086 -0.115 RESID 132 (G): 1.092 ----- ----- 0.834 ----- -0.526 RESID 133 (Y): 2.819 ----- ----- 0.111 0.713 0.257 RESID 134 (I): -5.192 ----- ----- -3.171 0.904 -0.146 RESID 135 (S): -1.593 ----- ----- -0.148 1.103 ----- RESID 136 (R): -5.755 ----- ----- 0.419 4.073 -2.589 RESID 137 (C): 1.207 ----- ----- -1.423 12.029 1.263 RESID 138 (F): -5.140 ----- ----- 0.610 0.146 -0.415 RESID 139 (T): -4.477 ----- ----- 0.696 2.613 0.031 RESID 140 (R): 1.511 ----- ----- -1.838 -0.420 1.719 RESID 141 (K): 1.107 0.765 ----- -2.352 0.449 0.082 RESID 142 (Y): -5.950 ----- ----- 0.538 1.909 -0.377 RESID 143 (T): -2.800 ----- ----- -0.740 0.060 0.046 RESID 144 (L): -0.599 ----- ----- 0.534 -1.707 -0.107 RESID 146 (P): ----- ----- ----- 0.057 0.677 ----- RESID 147 (G): 1.541 ----- ----- -1.089 ----- 0.431 RESID 148 (V): -3.922 -0.282 ----- -0.135 -1.778 -0.475 RESID 149 (D): 2.142 ----- ----- -1.834 -2.168 0.335 RESID 150 (P): ----- -0.431 ----- -0.306 -1.094 ----- RESID 151 (T): -3.790 ----- ----- -0.497 -0.467 0.067 RESID 152 (Q): -1.220 0.027 ----- -1.429 -0.838 ----- RESID 153 (V): 0.408 0.354 ----- 0.632 -0.813 -0.925 RESID 154 (S): 0.840 ----- ----- -1.048 1.763 1.127 RESID 155 (S): -1.685 ----- ----- -0.949 0.450 0.188 RESID 156 (S): -5.596 ----- ----- -0.392 0.209 -0.357 RESID 157 (L): 1.391 ----- ----- -0.840 -1.486 0.099 RESID 158 (S): 2.439 ----- ----- 1.181 -1.626 0.682 RESID 159 (P): ----- ----- ----- -0.421 -1.457 ----- RESID 160 (E): -2.518 0.120 ----- 0.091 -0.356 -0.117 RESID 161 (G): 0.147 ----- ----- 0.273 ----- -0.027 RESID 162 (T): 0.588 ----- ----- 0.579 0.014 0.004 RESID 163 (L): -24.130 ----- ----- 0.729 1.788 1.467 RESID 164 (T): 2.662 ----- ----- 0.668 0.825 0.081 RESID 165 (V): 6.689 -0.085 ----- 0.037 -1.581 -0.331 RESID 166 (E): -6.218 0.331 ----- -0.431 2.385 0.508 RESID 167 (A): -3.475 ----- ----- -1.022 -0.223 0.506 RESID 168 (P): ----- -0.760 ----- -0.108 -0.716 ----- RESID 169 (M): -2.002 ----- ----- -0.490 -1.536 -0.158 RESID 170 (P): ----- 0.092 ----- -0.497 0.079 ----- RESID 171 (K): -3.468 0.258 ----- -0.278 0.708 0.035 RESID 172 (L): -1.649 ----- ----- -0.448 -0.134 -0.627 RESID 173 (A): -3.773 ----- ----- -0.836 0.899 -0.415 RESID 174 (T): -1.510 ----- ----- 0.828 -1.278 -0.018 RESID 175 (Q): ----- 0.273 ----- -1.094 0.831 ----- DATA CS_STAT_INFO N RMS: 4.307 ppm Count: 76 Average Difference: 1.379 +/- 4.108 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 32 Average Difference: -0.196 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 89 Average Difference: 0.622 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.905 ppm Count: 83 Average Difference: -0.024 +/- 1.916 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 69 Average Difference: -0.075 +/- 0.679 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 80 (Q): CA 55.036 55.036 56.698 -1.662 RESID 80 (Q): CB 28.313 28.313 28.492 -0.179 RESID 81 (L): N 125.126 125.126 123.348 1.778 RESID 81 (L): CB 41.212 41.212 39.317 1.895 RESID 81 (L): H 8.563 8.563 8.537 0.026 RESID 84 (G): CA 44.806 44.806 45.257 -0.451 RESID 85 (V): N 120.010 120.010 120.216 -0.206 RESID 85 (V): CA 62.182 62.182 63.995 -1.813 RESID 85 (V): CB 31.766 31.766 31.737 0.029 RESID 85 (V): H 7.975 7.975 7.903 0.072 RESID 86 (S): CA 57.128 57.128 61.041 -3.913 RESID 86 (S): CB 63.886 63.886 62.857 1.029 RESID 87 (E): N 124.764 124.764 117.235 7.529 RESID 87 (E): CA 55.702 55.702 58.735 -3.033 RESID 88 (I): CA 59.909 59.909 61.983 -2.074 RESID 88 (I): CB 35.909 35.909 38.051 -2.142 RESID 89 (R): N 126.800 126.800 126.755 0.045 RESID 89 (R): CA 54.024 54.024 55.700 -1.676 RESID 89 (R): CB 30.285 30.285 31.191 -0.906 RESID 89 (R): H 8.231 8.231 8.469 -0.238 RESID 93 (D): HA 4.745 4.745 4.770 -0.025 RESID 93 (D): CA 53.541 53.541 56.398 -2.857 RESID 93 (D): CB 41.335 41.335 41.894 -0.559 RESID 94 (R): N 121.910 121.910 120.033 1.877 RESID 94 (R): HA 4.823 4.823 4.762 0.061 RESID 94 (R): CA 54.982 54.982 54.877 0.105 RESID 94 (R): CB 32.387 32.387 30.113 2.274 RESID 94 (R): H 7.811 7.811 8.259 -0.448 RESID 95 (W): N 129.134 129.134 125.807 3.327 RESID 95 (W): CA 55.731 55.731 54.818 0.913 RESID 95 (W): CB 29.371 29.371 30.698 -1.327 RESID 95 (W): H 9.067 9.067 9.231 -0.164 RESID 96 (R): HA 5.022 5.022 4.699 0.323 RESID 96 (R): CA 55.252 55.252 55.013 0.239 RESID 96 (R): CB 32.455 32.455 32.087 0.368 RESID 97 (V): N 119.924 119.924 126.242 -6.318 RESID 97 (V): HA 4.474 4.474 4.279 0.195 RESID 97 (V): CA 58.208 58.208 59.516 -1.308 RESID 97 (V): CB 34.114 34.114 35.942 -1.828 RESID 97 (V): H 8.316 8.316 8.485 -0.169 RESID 98 (S): N 116.475 116.475 117.322 -0.847 RESID 98 (S): CA 56.851 56.851 56.318 0.533 RESID 98 (S): CB 66.291 66.291 65.717 0.574 RESID 99 (L): N 122.870 122.870 124.624 -1.754 RESID 99 (L): CA 53.560 53.560 54.370 -0.810 RESID 99 (L): CB 44.394 44.394 42.833 1.561 RESID 99 (L): H 9.161 9.161 9.042 0.119 RESID 100 (D): CA 53.766 53.766 56.033 -2.267 RESID 100 (D): CB 39.856 39.856 40.341 -0.485 RESID 101 (V): N 121.612 121.612 121.190 0.422 RESID 101 (V): CA 58.728 58.728 63.444 -4.716 RESID 101 (V): CB 30.010 30.010 33.273 -3.263 RESID 101 (V): H 8.484 8.484 7.927 0.557 RESID 102 (N): N 118.997 118.997 119.151 -0.154 RESID 102 (N): CA 56.518 56.518 55.220 1.298 RESID 102 (N): CB 38.488 38.488 37.761 0.727 RESID 102 (N): H 8.010 8.010 8.483 -0.473 RESID 103 (H): N 114.123 114.123 119.780 -5.657 RESID 103 (H): HA 4.290 4.290 4.328 -0.038 RESID 103 (H): CA 57.386 57.386 57.503 -0.117 RESID 103 (H): CB 29.639 29.639 29.371 0.268 RESID 103 (H): H 7.817 7.817 8.351 -0.534 RESID 104 (F): N 117.452 117.452 117.496 -0.044 RESID 104 (F): CA 57.411 57.411 58.581 -1.170 RESID 104 (F): CB 40.120 40.120 40.268 -0.148 RESID 104 (F): H 8.315 8.315 7.514 0.801 RESID 105 (A): N 126.820 126.820 121.622 5.198 RESID 105 (A): CA 49.383 49.383 49.847 -0.464 RESID 105 (A): CB 17.252 17.252 19.143 -1.891 RESID 105 (A): H 9.290 9.290 8.469 0.821 RESID 106 (P): CA 65.904 65.904 64.161 1.743 RESID 106 (P): CB 30.445 30.445 32.409 -1.964 RESID 107 (D): N 110.250 110.250 119.273 -9.023 RESID 107 (D): CA 53.849 53.849 55.727 -1.878 RESID 107 (D): CB 38.993 38.993 41.041 -2.048 RESID 107 (D): H 8.122 8.122 8.480 -0.358 RESID 108 (E): N 120.254 120.254 120.286 -0.032 RESID 108 (E): CA 55.584 55.584 56.098 -0.514 RESID 108 (E): CB 28.838 28.838 28.049 0.789 RESID 108 (E): H 8.164 8.164 8.530 -0.366 RESID 109 (L): N 120.135 120.135 121.931 -1.796 RESID 109 (L): CA 52.717 52.717 53.950 -1.233 RESID 109 (L): CB 45.419 45.419 45.624 -0.205 RESID 109 (L): H 7.113 7.113 7.644 -0.531 RESID 110 (T): N 115.508 115.508 122.862 -7.354 RESID 110 (T): CA 60.148 60.148 61.281 -1.133 RESID 110 (T): CB 71.203 71.203 70.758 0.445 RESID 111 (V): N 124.271 124.271 127.357 -3.086 RESID 111 (V): HA 4.824 4.824 4.236 0.588 RESID 111 (V): CA 61.069 61.069 62.264 -1.195 RESID 111 (V): CB 32.613 32.613 32.331 0.282 RESID 111 (V): H 8.448 8.448 8.823 -0.375 RESID 112 (K): N 127.684 127.684 129.066 -1.382 RESID 112 (K): CA 54.406 54.406 54.977 -0.571 RESID 112 (K): CB 35.342 35.342 34.482 0.860 RESID 112 (K): H 9.060 9.060 8.113 0.947 RESID 113 (T): N 118.383 118.383 121.658 -3.275 RESID 113 (T): CA 60.487 60.487 62.291 -1.804 RESID 113 (T): CB 68.992 68.992 69.633 -0.641 RESID 113 (T): H 8.536 8.536 8.547 -0.011 RESID 114 (K): N 125.354 125.354 125.558 -0.204 RESID 114 (K): CA 55.481 55.481 54.633 0.848 RESID 114 (K): CB 33.686 33.686 34.601 -0.915 RESID 114 (K): H 8.650 8.650 8.338 0.312 RESID 115 (D): N 124.373 124.373 120.670 3.703 RESID 115 (D): HA 4.373 4.373 4.440 -0.067 RESID 115 (D): CA 55.485 55.485 55.324 0.161 RESID 115 (D): CB 39.176 39.176 39.238 -0.062 RESID 115 (D): H 9.018 9.018 8.587 0.431 RESID 116 (G): N 105.265 105.265 110.407 -5.142 RESID 116 (G): CA 45.343 45.343 45.071 0.272 RESID 116 (G): H 8.677 8.677 8.761 -0.084 RESID 117 (V): N 120.174 120.174 120.364 -0.190 RESID 117 (V): HA 5.008 5.008 4.546 0.462 RESID 117 (V): CA 59.834 59.834 61.168 -1.334 RESID 117 (V): CB 34.800 34.800 32.014 2.786 RESID 117 (V): H 7.790 7.790 7.489 0.301 RESID 118 (V): N 125.349 125.349 128.666 -3.317 RESID 118 (V): HA 4.676 4.676 4.282 0.394 RESID 118 (V): CA 60.349 60.349 62.233 -1.885 RESID 118 (V): CB 32.602 32.602 32.181 0.421 RESID 119 (E): N 128.922 128.922 128.158 0.764 RESID 119 (E): CA 53.883 53.883 54.564 -0.681 RESID 119 (E): CB 32.066 32.066 34.168 -2.102 RESID 119 (E): H 9.417 9.417 8.086 1.331 RESID 120 (I): N 129.583 129.583 124.468 5.115 RESID 120 (I): CA 59.681 59.681 59.997 -0.316 RESID 120 (I): CB 40.042 40.042 40.668 -0.626 RESID 120 (I): H 9.616 9.616 8.454 1.162 RESID 121 (T): N 121.955 121.955 122.560 -0.605 RESID 121 (T): CA 59.950 59.950 61.152 -1.202 RESID 121 (T): CB 70.943 70.943 68.795 2.148 RESID 121 (T): H 8.686 8.686 8.945 -0.259 RESID 122 (G): N 111.809 111.809 113.060 -1.251 RESID 122 (G): CA 43.346 43.346 44.821 -1.475 RESID 122 (G): H 6.961 6.961 8.196 -1.235 RESID 123 (K): N 122.817 122.817 125.233 -2.416 RESID 123 (K): CA 56.015 56.015 53.717 2.298 RESID 123 (K): CB 33.748 33.748 36.599 -2.851 RESID 123 (K): H 8.041 8.041 7.907 0.134 RESID 124 (H): N 122.330 122.330 119.966 2.364 RESID 124 (H): CA 53.525 53.525 54.815 -1.290 RESID 124 (H): CB 32.205 32.205 34.088 -1.883 RESID 124 (H): H 9.090 9.090 8.511 0.579 RESID 125 (E): N 122.817 122.817 123.595 -0.778 RESID 125 (E): HA 4.418 4.418 4.324 0.094 RESID 125 (E): CA 54.377 54.377 56.461 -2.084 RESID 125 (E): CB 29.304 29.304 30.939 -1.635 RESID 126 (E): N 118.410 118.410 120.787 -2.377 RESID 126 (E): HA 4.155 4.155 4.091 0.064 RESID 126 (E): CA 57.815 57.815 58.193 -0.378 RESID 126 (E): CB 29.373 29.373 29.300 0.073 RESID 126 (E): H 8.800 8.800 8.737 0.063 RESID 127 (R): N 124.867 124.867 126.821 -1.954 RESID 127 (R): HA 4.880 4.880 4.654 0.226 RESID 127 (R): CA 53.544 53.544 54.695 -1.151 RESID 127 (R): CB 32.379 32.379 32.048 0.331 RESID 127 (R): H 8.921 8.921 8.308 0.613 RESID 128 (Q): N 122.883 122.883 122.855 0.028 RESID 128 (Q): HA 4.503 4.503 4.285 0.218 RESID 128 (Q): CA 55.175 55.175 55.559 -0.385 RESID 128 (Q): CB 28.933 28.933 29.416 -0.483 RESID 128 (Q): H 8.758 8.758 8.611 0.147 RESID 129 (D): N 128.171 128.171 127.533 0.638 RESID 129 (D): CA 51.655 51.655 53.023 -1.368 RESID 129 (D): CB 41.155 41.155 44.056 -2.901 RESID 129 (D): H 8.892 8.892 8.145 0.747 RESID 130 (E): N 114.822 114.822 119.949 -5.127 RESID 130 (E): HA 3.947 3.947 3.847 0.100 RESID 130 (E): CA 58.201 58.201 57.805 0.396 RESID 130 (E): CB 28.013 28.013 29.029 -1.016 RESID 130 (E): H 8.799 8.799 8.776 0.023 RESID 131 (H): N 115.145 115.145 115.122 0.023 RESID 131 (H): HA 4.980 4.980 4.829 0.151 RESID 131 (H): CA 55.377 55.377 55.302 0.075 RESID 131 (H): CB 32.300 32.300 29.110 3.190 RESID 131 (H): H 7.794 7.794 7.844 -0.050 RESID 132 (G): N 108.839 108.839 107.533 1.306 RESID 132 (G): CA 45.750 45.750 44.518 1.232 RESID 132 (G): H 7.516 7.516 7.612 -0.096 RESID 133 (Y): N 122.032 122.032 120.375 1.657 RESID 133 (Y): CA 56.072 56.072 57.720 -1.648 RESID 133 (Y): CB 41.340 41.340 39.341 1.999 RESID 133 (Y): H 8.355 8.355 8.446 -0.091 RESID 134 (I): N 118.356 118.356 122.521 -4.165 RESID 134 (I): CA 57.630 57.630 59.878 -2.248 RESID 134 (I): CB 41.527 41.527 41.679 -0.152 RESID 134 (I): H 8.949 8.949 8.377 0.572 RESID 135 (S): N 123.022 123.022 120.068 2.954 RESID 135 (S): CA 56.890 56.890 58.278 -1.388 RESID 135 (S): CB 65.803 65.803 64.298 1.505 RESID 136 (R): N 114.983 114.983 122.492 -7.509 RESID 136 (R): CA 55.300 55.300 54.641 0.659 RESID 136 (R): CB 36.804 36.804 33.088 3.716 RESID 136 (R): H 5.916 5.916 8.244 -2.328 RESID 137 (C): N 117.966 117.966 118.022 -0.056 RESID 137 (C): CA 55.918 55.918 56.271 -0.353 RESID 137 (C): CB 41.577 41.577 29.207 12.370 RESID 137 (C): H 9.616 9.616 8.363 1.253 RESID 138 (F): N 120.959 120.959 125.610 -4.651 RESID 138 (F): CA 57.921 57.921 57.030 0.891 RESID 138 (F): CB 40.796 40.796 40.086 0.711 RESID 138 (F): H 9.306 9.306 9.699 -0.393 RESID 139 (T): N 115.870 115.870 122.221 -6.351 RESID 139 (T): CA 62.202 62.202 61.851 0.351 RESID 139 (T): CB 71.765 71.765 69.657 2.108 RESID 139 (T): H 8.336 8.336 8.343 -0.007 RESID 140 (R): N 129.223 129.223 126.558 2.665 RESID 140 (R): CA 53.286 53.286 55.339 -2.053 RESID 140 (R): CB 32.505 32.505 33.560 -1.055 RESID 140 (R): H 9.858 9.858 8.309 1.549 RESID 141 (K): N 123.968 123.968 124.392 -0.424 RESID 141 (K): HA 5.677 5.677 5.018 0.659 RESID 141 (K): CA 53.931 53.931 55.994 -2.063 RESID 141 (K): CB 35.675 35.675 35.401 0.274 RESID 141 (K): H 8.788 8.788 8.556 0.232 RESID 142 (Y): N 121.120 121.120 126.627 -5.507 RESID 142 (Y): CA 55.983 55.983 56.419 -0.435 RESID 142 (Y): CB 41.189 41.189 39.968 1.222 RESID 142 (Y): H 9.335 9.335 9.322 0.013 RESID 143 (T): N 119.260 119.260 121.840 -2.580 RESID 143 (T): CA 62.091 62.091 62.166 -0.075 RESID 143 (T): CB 68.728 68.728 68.193 0.535 RESID 143 (T): H 8.907 8.907 8.595 0.312 RESID 144 (L): N 128.655 128.655 128.214 0.441 RESID 144 (L): CA 52.057 52.057 51.441 0.616 RESID 144 (L): CB 40.611 40.611 42.971 -2.360 RESID 144 (L): H 8.190 8.190 8.010 0.180 RESID 146 (P): CA 62.697 62.697 64.126 -1.429 RESID 146 (P): CB 30.337 30.337 30.202 0.135 RESID 147 (G): N 109.243 109.243 106.498 2.745 RESID 147 (G): CA 44.659 44.659 45.423 -0.764 RESID 147 (G): H 8.473 8.473 7.764 0.709 RESID 148 (V): N 120.323 120.323 123.120 -2.797 RESID 148 (V): HA 3.867 3.867 3.363 0.504 RESID 148 (V): CA 62.132 62.132 62.989 -0.857 RESID 148 (V): CB 30.798 30.798 31.705 -0.907 RESID 148 (V): H 7.020 7.020 7.604 -0.584 RESID 149 (D): N 130.411 130.411 129.399 1.012 RESID 149 (D): CA 49.931 49.931 54.020 -4.089 RESID 149 (D): CB 40.925 40.925 41.717 -0.792 RESID 149 (D): H 8.798 8.798 8.485 0.313 RESID 150 (P): HA 4.039 4.039 4.428 -0.389 RESID 150 (P): CA 64.379 64.379 64.210 0.169 RESID 150 (P): CB 31.158 31.158 32.589 -1.431 RESID 151 (T): N 108.501 108.501 109.886 -1.385 RESID 151 (T): CA 63.540 63.540 63.514 0.026 RESID 151 (T): CB 68.784 68.784 69.339 -0.555 RESID 151 (T): H 8.295 8.295 7.952 0.343 RESID 152 (Q): N 119.655 119.655 119.975 -0.320 RESID 152 (Q): HA 4.433 4.433 4.525 -0.092 RESID 152 (Q): CA 54.247 54.247 55.242 -0.995 RESID 152 (Q): CB 28.118 28.118 30.073 -1.955 RESID 153 (V): N 120.424 120.424 121.433 -1.009 RESID 153 (V): HA 4.584 4.584 4.257 0.327 RESID 153 (V): CA 62.129 62.129 61.872 0.257 RESID 153 (V): CB 30.632 30.632 31.458 -0.826 RESID 153 (V): H 6.881 6.881 7.832 -0.951 RESID 154 (S): N 124.948 124.948 123.579 1.369 RESID 154 (S): CA 56.292 56.292 57.751 -1.459 RESID 154 (S): CB 66.028 66.028 64.281 1.747 RESID 154 (S): H 9.507 9.507 8.329 1.178 RESID 155 (S): N 114.211 114.211 115.202 -0.991 RESID 155 (S): CA 56.407 56.407 57.622 -1.215 RESID 155 (S): CB 66.880 66.880 66.659 0.221 RESID 155 (S): H 8.390 8.390 8.105 0.285 RESID 156 (S): N 114.400 114.400 117.777 -3.377 RESID 156 (S): CA 57.035 57.035 57.542 -0.507 RESID 156 (S): CB 65.136 65.136 65.115 0.021 RESID 156 (S): H 8.679 8.679 8.878 -0.199 RESID 157 (L): N 127.132 127.132 125.615 1.517 RESID 157 (L): CA 52.943 52.943 53.889 -0.946 RESID 157 (L): CB 43.606 43.606 45.005 -1.399 RESID 157 (L): H 8.623 8.623 8.463 0.160 RESID 158 (S): N 124.449 124.449 121.220 3.229 RESID 158 (S): CA 55.551 55.551 54.548 1.003 RESID 158 (S): CB 63.266 63.266 64.679 -1.413 RESID 158 (S): H 8.926 8.926 8.299 0.627 RESID 159 (P): CA 64.391 64.391 64.902 -0.511 RESID 159 (P): CB 30.274 30.274 31.938 -1.664 RESID 160 (E): N 113.862 113.862 114.479 -0.617 RESID 160 (E): HA 4.315 4.315 2.843 1.472 RESID 160 (E): CA 56.071 56.071 55.632 0.439 RESID 160 (E): CB 28.031 28.031 27.852 0.179 RESID 160 (E): H 7.884 7.884 8.139 -0.255 RESID 161 (G): N 108.198 108.198 108.090 0.108 RESID 161 (G): CA 45.836 45.836 45.978 -0.142 RESID 161 (G): H 8.093 8.093 7.925 0.168 RESID 162 (T): N 113.714 113.714 115.413 -1.699 RESID 162 (T): CA 61.051 61.051 61.633 -0.582 RESID 162 (T): CB 68.924 68.924 69.155 -0.231 RESID 162 (T): H 7.436 7.436 7.457 -0.021 RESID 163 (L): N 106.660 106.660 132.400 -25.740 RESID 163 (L): CA 53.400 53.400 52.561 0.839 RESID 163 (L): CB 43.882 43.882 43.822 0.060 RESID 163 (L): H 9.571 9.571 8.412 1.159 RESID 164 (T): N 123.931 123.931 122.408 1.523 RESID 164 (T): CA 61.246 61.246 60.486 0.760 RESID 164 (T): CB 70.034 70.034 69.228 0.806 RESID 164 (T): H 9.165 9.165 9.051 0.114 RESID 165 (V): N 128.872 128.872 122.136 6.736 RESID 165 (V): HA 4.887 4.887 4.834 0.053 RESID 165 (V): CA 60.037 60.037 59.071 0.966 RESID 165 (V): CB 32.397 32.397 32.622 -0.225 RESID 165 (V): H 8.892 8.892 9.135 -0.243 RESID 166 (E): N 122.017 122.017 127.788 -5.771 RESID 166 (E): HA 5.976 5.976 5.448 0.528 RESID 166 (E): CA 53.604 53.604 54.187 -0.583 RESID 166 (E): CB 34.427 34.427 32.457 1.970 RESID 166 (E): H 8.973 8.973 8.374 0.599 RESID 167 (A): N 121.099 121.099 124.018 -2.919 RESID 167 (A): CA 49.696 49.696 50.850 -1.154 RESID 167 (A): CB 21.689 21.689 21.809 -0.120 RESID 167 (A): H 9.464 9.464 9.060 0.404 RESID 168 (P): HA 4.644 4.644 5.558 -0.914 RESID 168 (P): CA 62.139 62.139 62.207 -0.068 RESID 168 (P): CB 30.564 30.564 31.400 -0.836 RESID 169 (M): N 120.747 120.747 122.962 -2.215 RESID 169 (M): CA 51.702 51.702 52.488 -0.786 RESID 169 (M): CB 31.123 31.123 32.949 -1.825 RESID 169 (M): H 7.726 7.726 7.870 -0.144 RESID 170 (P): HA 4.401 4.401 4.417 -0.016 RESID 170 (P): CA 62.148 62.148 62.287 -0.139 RESID 170 (P): CB 30.765 30.765 29.676 1.089 RESID 171 (K): N 123.033 123.033 123.353 -0.320 RESID 171 (K): HA 4.300 4.300 4.109 0.191 RESID 171 (K): CA 55.621 55.621 55.834 -0.213 RESID 171 (K): CB 31.856 31.856 32.616 -0.760 RESID 171 (K): H 8.296 8.296 7.702 0.594 RESID 172 (L): N 124.281 124.281 122.625 1.656 RESID 172 (L): CA 54.400 54.400 55.818 -1.418 RESID 172 (L): CB 41.389 41.389 42.375 -0.986 RESID 172 (L): H 8.262 8.262 8.394 -0.132 RESID 173 (A): N 125.260 125.260 129.606 -4.346 RESID 173 (A): CA 51.903 51.903 52.894 -0.991 RESID 173 (A): CB 17.894 17.894 17.470 0.424 RESID 173 (A): H 8.343 8.343 8.724 -0.381 RESID 174 (T): N 112.925 112.925 115.591 -2.666 RESID 174 (T): CA 61.562 61.562 62.151 -0.589 RESID 174 (T): CB 69.156 69.156 69.409 -0.253 RESID 174 (T): H 7.990 7.990 8.333 -0.343 RESID 175 (Q): HA 4.425 4.425 4.576 -0.151 RESID 175 (Q): CA 55.430 55.430 55.451 -0.021 RESID 175 (Q): CB 28.460 28.460 28.537 -0.077 N HA C CA CB H RESID 81 (L): 1.778 ----- ----- ----- 1.895 0.026 RESID 84 (G): ----- ----- ----- -0.451 ----- ----- RESID 85 (V): -0.206 ----- ----- -1.813 0.029 0.072 RESID 86 (S): ----- ----- ----- -3.913 1.029 ----- RESID 87 (E): 7.529 ----- ----- -3.033 ----- ----- RESID 88 (I): ----- ----- ----- -2.074 -2.142 ----- RESID 89 (R): 0.045 ----- ----- -1.676 -0.906 -0.238 RESID 93 (D): ----- -0.025 ----- -2.857 -0.559 ----- RESID 94 (R): 1.877 0.061 ----- 0.105 2.274 -0.448 RESID 95 (W): 3.327 ----- ----- 0.913 -1.327 -0.164 RESID 96 (R): ----- 0.323 ----- 0.239 0.368 ----- RESID 97 (V): -6.318 0.195 ----- -1.308 -1.828 -0.169 RESID 98 (S): -0.847 ----- ----- 0.533 0.574 ----- RESID 99 (L): -1.754 ----- ----- -0.810 1.561 0.119 RESID 100 (D): ----- ----- ----- -2.267 -0.485 ----- RESID 101 (V): 0.422 ----- ----- -4.716 -3.263 0.557 RESID 102 (N): -0.154 ----- ----- 1.298 0.727 -0.473 RESID 103 (H): -5.657 -0.038 ----- -0.117 0.268 -0.534 RESID 104 (F): -0.044 ----- ----- -1.170 -0.148 0.801 RESID 105 (A): 5.198 ----- ----- -0.464 -1.891 0.821 RESID 106 (P): ----- ----- ----- 1.743 -1.964 ----- RESID 107 (D): -9.023 ----- ----- -1.878 -2.048 -0.358 RESID 108 (E): -0.032 ----- ----- -0.514 0.789 -0.366 RESID 109 (L): -1.796 ----- ----- -1.233 -0.205 -0.531 RESID 110 (T): -7.354 ----- ----- -1.133 0.445 ----- RESID 111 (V): -3.086 0.588 ----- -1.195 0.282 -0.375 RESID 112 (K): -1.382 ----- ----- -0.571 0.860 0.947 RESID 113 (T): -3.275 ----- ----- -1.804 -0.641 -0.011 RESID 114 (K): -0.204 ----- ----- 0.848 -0.915 0.312 RESID 115 (D): 3.703 -0.067 ----- 0.161 -0.062 0.431 RESID 116 (G): -5.142 ----- ----- 0.272 ----- -0.084 RESID 117 (V): -0.190 0.462 ----- -1.334 2.786 0.301 RESID 118 (V): -3.317 0.394 ----- -1.885 0.421 ----- RESID 119 (E): 0.764 ----- ----- -0.681 -2.102 1.331 RESID 120 (I): 5.115 ----- ----- -0.316 -0.626 1.162 RESID 121 (T): -0.605 ----- ----- -1.202 2.148 -0.259 RESID 122 (G): -1.251 ----- ----- -1.475 ----- -1.235 RESID 123 (K): -2.416 ----- ----- 2.298 -2.851 0.134 RESID 124 (H): 2.364 ----- ----- -1.290 -1.883 0.579 RESID 125 (E): -0.778 0.094 ----- -2.084 -1.635 ----- RESID 126 (E): -2.377 0.064 ----- -0.378 0.073 0.063 RESID 127 (R): -1.954 0.226 ----- -1.151 0.331 0.613 RESID 128 (Q): 0.028 0.218 ----- -0.385 -0.483 0.147 RESID 129 (D): 0.638 ----- ----- -1.368 -2.901 0.747 RESID 130 (E): -5.127 0.100 ----- 0.396 -1.016 0.023 RESID 131 (H): 0.023 0.151 ----- 0.075 3.190 -0.050 RESID 132 (G): 1.306 ----- ----- 1.232 ----- -0.096 RESID 133 (Y): 1.657 ----- ----- -1.648 1.999 -0.091 RESID 134 (I): -4.165 ----- ----- -2.248 -0.152 0.572 RESID 135 (S): 2.954 ----- ----- -1.388 1.505 ----- RESID 136 (R): -7.509 ----- ----- 0.659 3.716 -2.328 RESID 137 (C): -0.056 ----- ----- -0.353 12.370 1.253 RESID 138 (F): -4.651 ----- ----- 0.891 0.711 -0.393 RESID 139 (T): -6.351 ----- ----- 0.351 2.108 -0.007 RESID 140 (R): 2.665 ----- ----- -2.053 -1.055 1.549 RESID 141 (K): -0.424 0.659 ----- -2.063 0.274 0.232 RESID 142 (Y): -5.507 ----- ----- -0.435 1.222 0.013 RESID 143 (T): -2.580 ----- ----- -0.075 0.535 0.312 RESID 144 (L): 0.441 ----- ----- 0.616 -2.360 0.180 RESID 146 (P): ----- ----- ----- -1.429 0.135 ----- RESID 147 (G): 2.745 ----- ----- -0.764 ----- 0.709 RESID 148 (V): -2.797 0.504 ----- -0.857 -0.907 -0.584 RESID 149 (D): 1.012 ----- ----- -4.089 -0.792 0.313 RESID 150 (P): ----- -0.389 ----- 0.169 -1.431 ----- RESID 151 (T): -1.385 ----- ----- 0.026 -0.555 0.343 RESID 152 (Q): -0.320 -0.092 ----- -0.995 -1.955 ----- RESID 153 (V): -1.009 0.327 ----- 0.257 -0.826 -0.951 RESID 154 (S): 1.369 ----- ----- -1.459 1.747 1.178 RESID 155 (S): -0.991 ----- ----- -1.215 0.221 0.285 RESID 156 (S): -3.377 ----- ----- -0.507 0.021 -0.199 RESID 157 (L): 1.517 ----- ----- -0.946 -1.399 0.160 RESID 158 (S): 3.229 ----- ----- 1.003 -1.413 0.627 RESID 159 (P): ----- ----- ----- -0.511 -1.664 ----- RESID 160 (E): -0.617 1.472 ----- 0.439 0.179 -0.255 RESID 161 (G): 0.108 ----- ----- -0.142 ----- 0.168 RESID 162 (T): -1.699 ----- ----- -0.582 -0.231 -0.021 RESID 163 (L): -25.740 ----- ----- 0.839 0.060 1.159 RESID 164 (T): 1.523 ----- ----- 0.760 0.806 0.114 RESID 165 (V): 6.736 0.053 ----- 0.966 -0.225 -0.243 RESID 166 (E): -5.771 0.528 ----- -0.583 1.970 0.599 RESID 167 (A): -2.919 ----- ----- -1.154 -0.120 0.404 RESID 168 (P): ----- -0.914 ----- -0.068 -0.836 ----- RESID 169 (M): -2.215 ----- ----- -0.786 -1.825 -0.144 RESID 170 (P): ----- -0.016 ----- -0.139 1.089 ----- RESID 171 (K): -0.320 0.191 ----- -0.213 -0.760 0.594 RESID 172 (L): 1.656 ----- ----- -1.418 -0.986 -0.132 RESID 173 (A): -4.346 ----- ----- -0.991 0.424 -0.381 RESID 174 (T): -2.666 ----- ----- -0.589 -0.253 -0.343 RESID 175 (Q): ----- -0.151 ----- -0.021 -0.077 ----- DATA CS_STAT_INFO N RMS: 4.436 ppm Count: 76 Average Difference: 1.184 +/- 4.303 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 32 Average Difference: -0.212 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 89 Average Difference: 0.706 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.957 ppm Count: 83 Average Difference: 0.009 +/- 1.969 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 69 Average Difference: -0.123 +/- 0.619 ppm