For BMRB entry 25145: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.502 0.014 RESID 119 (S): C 174.373 174.373 174.638 -0.265 RESID 119 (S): CA 58.252 58.252 58.680 -0.428 RESID 119 (S): CB 63.971 63.971 63.643 0.328 RESID 120 (R): N 122.929 122.929 122.113 0.816 RESID 120 (R): HA 4.274 4.274 4.126 0.148 RESID 120 (R): C 175.956 175.956 174.747 1.209 RESID 120 (R): CA 56.338 56.338 57.573 -1.235 RESID 120 (R): CB 30.828 30.828 30.305 0.523 RESID 120 (R): H 8.443 8.443 8.387 0.056 RESID 121 (Q): N 122.311 122.311 118.391 3.920 RESID 121 (Q): HA 4.255 4.255 4.457 -0.202 RESID 121 (Q): C 175.601 175.601 174.355 1.246 RESID 121 (Q): CA 55.860 55.860 55.610 0.250 RESID 121 (Q): CB 29.407 29.407 28.708 0.699 RESID 121 (Q): H 8.402 8.402 8.479 -0.077 RESID 122 (I): N 122.800 122.800 117.503 5.297 RESID 122 (I): HA 4.087 4.087 4.467 -0.380 RESID 122 (I): C 176.028 176.028 174.810 1.218 RESID 122 (I): CA 60.997 60.997 60.689 0.308 RESID 122 (I): CB 38.487 38.487 39.737 -1.250 RESID 122 (I): H 8.134 8.134 7.770 0.364 RESID 123 (V): N 123.781 123.781 122.566 1.215 RESID 123 (V): HA 4.063 4.063 4.350 -0.287 RESID 123 (V): C 175.544 175.544 175.436 0.108 RESID 123 (V): CA 62.081 62.081 62.000 0.081 RESID 123 (V): CB 32.741 32.741 33.568 -0.827 RESID 123 (V): H 8.093 8.093 8.163 -0.070 RESID 124 (D): N 124.076 124.076 127.296 -3.220 RESID 124 (D): HA 4.539 4.539 4.693 -0.154 RESID 124 (D): C 175.736 175.736 175.538 0.198 RESID 124 (D): CA 54.182 54.182 53.695 0.487 RESID 124 (D): CB 41.273 41.273 41.745 -0.472 RESID 124 (D): H 8.218 8.218 8.478 -0.260 RESID 125 (A): N 124.017 124.017 121.458 2.559 RESID 125 (A): HA 4.228 4.228 4.622 -0.394 RESID 125 (A): C 177.525 177.525 176.389 1.136 RESID 125 (A): CA 52.807 52.807 51.753 1.054 RESID 125 (A): CB 19.142 19.142 19.715 -0.573 RESID 125 (A): H 8.180 8.180 8.237 -0.057 RESID 126 (Q): N 118.017 118.017 120.963 -2.946 RESID 126 (Q): HA 4.275 4.275 4.534 -0.259 RESID 126 (Q): C 175.476 175.476 174.033 1.443 RESID 126 (Q): CA 55.585 55.585 55.254 0.331 RESID 126 (Q): CB 29.361 29.361 29.839 -0.478 RESID 126 (Q): H 8.236 8.236 8.494 -0.258 RESID 127 (A): N 125.934 125.934 124.828 1.106 RESID 127 (A): HA 4.384 4.384 4.832 -0.448 RESID 127 (A): C 176.877 176.877 175.758 1.119 RESID 127 (A): CA 51.931 51.931 51.677 0.254 RESID 127 (A): CB 19.383 19.383 19.953 -0.570 RESID 127 (A): H 8.190 8.190 8.419 -0.229 RESID 128 (V): N 119.245 119.245 118.356 0.889 RESID 128 (V): HA 4.534 4.534 4.486 0.048 RESID 128 (V): C 173.782 173.782 174.637 -0.855 RESID 128 (V): CA 59.740 59.740 59.700 0.040 RESID 128 (V): CB 34.861 34.861 34.830 0.031 RESID 128 (V): H 8.090 8.090 8.154 -0.064 RESID 129 (C): N 124.764 124.764 125.117 -0.353 RESID 129 (C): HA 3.834 3.834 4.424 -0.590 RESID 129 (C): CA 59.306 59.306 60.178 -0.872 RESID 129 (C): CB 31.145 31.145 27.063 4.082 RESID 129 (C): H 9.321 9.321 8.868 0.453 RESID 130 (T): HA 4.057 4.057 4.138 -0.081 RESID 130 (T): C 174.475 174.475 175.630 -1.155 RESID 130 (T): CA 65.880 65.880 64.912 0.968 RESID 130 (T): CB 69.861 69.861 69.024 0.837 RESID 131 (R): N 121.766 121.766 119.276 2.490 RESID 131 (R): HA 4.227 4.227 4.286 -0.059 RESID 131 (R): C 177.105 177.105 176.991 0.114 RESID 131 (R): CA 58.600 58.600 58.538 0.062 RESID 131 (R): CB 30.268 30.268 30.430 -0.162 RESID 131 (R): H 8.576 8.576 7.801 0.775 RESID 132 (C): N 118.032 118.032 113.422 4.610 RESID 132 (C): HA 4.902 4.902 4.799 0.103 RESID 132 (C): C 175.979 175.979 173.497 2.482 RESID 132 (C): CA 58.973 58.973 58.084 0.889 RESID 132 (C): CB 32.854 32.854 29.826 3.028 RESID 132 (C): H 8.114 8.114 7.717 0.397 RESID 133 (K): N 116.801 116.801 119.445 -2.644 RESID 133 (K): HA 4.144 4.144 4.226 -0.082 RESID 133 (K): C 175.858 175.858 175.352 0.506 RESID 133 (K): CA 58.420 58.420 57.175 1.245 RESID 133 (K): CB 29.451 29.451 30.009 -0.558 RESID 133 (K): H 7.906 7.906 8.061 -0.155 RESID 134 (E): N 120.542 120.542 118.543 1.999 RESID 134 (E): HA 4.507 4.507 4.324 0.183 RESID 134 (E): C 175.591 175.591 176.627 -1.036 RESID 134 (E): CA 56.441 56.441 56.056 0.385 RESID 134 (E): CB 30.207 30.207 29.797 0.410 RESID 134 (E): H 8.320 8.320 8.271 0.049 RESID 135 (S): N 115.552 115.552 111.222 4.330 RESID 135 (S): HA 4.200 4.200 4.157 0.043 RESID 135 (S): C 173.845 173.845 173.624 0.221 RESID 135 (S): CA 60.404 60.404 58.843 1.561 RESID 135 (S): CB 62.981 62.981 62.613 0.368 RESID 135 (S): H 8.743 8.743 8.322 0.421 RESID 136 (A): N 123.966 123.966 123.205 0.761 RESID 136 (A): HA 3.877 3.877 4.424 -0.547 RESID 136 (A): C 174.859 174.859 175.535 -0.676 RESID 136 (A): CA 51.948 51.948 52.028 -0.080 RESID 136 (A): CB 21.189 21.189 20.181 1.008 RESID 136 (A): H 8.010 8.010 7.890 0.120 RESID 137 (D): N 117.152 117.152 118.560 -1.408 RESID 137 (D): HA 4.874 4.874 4.677 0.197 RESID 137 (D): C 174.877 174.877 174.262 0.615 RESID 137 (D): CA 55.116 55.116 53.867 1.250 RESID 137 (D): CB 46.980 46.980 40.589 6.391 RESID 137 (D): H 8.258 8.258 8.415 -0.157 RESID 138 (F): N 118.430 118.430 121.329 -2.899 RESID 138 (F): HA 5.002 5.002 4.946 0.056 RESID 138 (F): C 173.297 173.297 173.800 -0.503 RESID 138 (F): CA 57.244 57.244 57.759 -0.515 RESID 138 (F): CB 44.932 44.932 43.854 1.078 RESID 138 (F): H 8.615 8.615 8.062 0.553 RESID 139 (W): N 121.157 121.157 124.595 -3.438 RESID 139 (W): HA 5.355 5.355 5.350 0.005 RESID 139 (W): C 174.113 174.113 173.667 0.446 RESID 139 (W): CA 55.168 55.168 55.594 -0.426 RESID 139 (W): CB 33.026 33.026 33.952 -0.926 RESID 139 (W): H 9.008 9.008 9.362 -0.354 RESID 140 (C): N 126.488 126.488 125.316 1.172 RESID 140 (C): HA 4.653 4.653 4.481 0.172 RESID 140 (C): C 175.996 175.996 173.509 2.487 RESID 140 (C): CA 58.057 58.057 58.300 -0.243 RESID 140 (C): CB 29.985 29.985 27.934 2.051 RESID 140 (C): H 7.982 7.982 8.232 -0.250 RESID 141 (F): N 127.320 127.320 126.440 0.880 RESID 141 (F): HA 4.054 4.054 4.481 -0.427 RESID 141 (F): C 176.492 176.492 176.441 0.051 RESID 141 (F): CA 60.989 60.989 60.693 0.296 RESID 141 (F): CB 39.427 39.427 40.005 -0.578 RESID 141 (F): H 8.623 8.623 8.595 0.028 RESID 142 (E): N 121.219 121.219 119.386 1.833 RESID 142 (E): HA 4.050 4.050 4.009 0.041 RESID 142 (E): C 178.790 178.790 177.362 1.428 RESID 142 (E): CA 59.490 59.490 59.143 0.347 RESID 142 (E): CB 29.245 29.245 29.735 -0.490 RESID 142 (E): H 8.441 8.441 8.658 -0.217 RESID 143 (C): N 121.077 121.077 116.310 4.767 RESID 143 (C): HA 4.097 4.097 4.272 -0.175 RESID 143 (C): C 175.405 175.405 174.156 1.249 RESID 143 (C): CA 62.325 62.325 59.199 3.126 RESID 143 (C): CB 29.885 29.885 27.814 2.071 RESID 143 (C): H 9.125 9.125 7.864 1.261 RESID 144 (E): N 115.953 115.953 114.726 1.227 RESID 144 (E): HA 2.998 2.998 3.871 -0.873 RESID 144 (E): C 175.136 175.136 174.902 0.234 RESID 144 (E): CA 56.911 56.911 57.024 -0.113 RESID 144 (E): CB 26.645 26.645 26.436 0.209 RESID 144 (E): H 7.450 7.450 8.162 -0.712 RESID 145 (Q): N 127.950 127.950 113.578 14.372 RESID 145 (Q): HA 4.614 4.614 4.721 -0.107 RESID 145 (Q): C 174.620 174.620 173.479 1.141 RESID 145 (Q): CA 54.350 54.350 53.693 0.657 RESID 145 (Q): CB 33.406 33.406 32.120 1.286 RESID 145 (Q): H 6.087 6.087 6.927 -0.840 RESID 146 (L): N 123.287 123.287 123.857 -0.570 RESID 146 (L): HA 5.258 5.258 4.995 0.263 RESID 146 (L): C 177.273 177.273 175.339 1.934 RESID 146 (L): CA 53.666 53.666 55.017 -1.351 RESID 146 (L): CB 44.338 44.338 43.171 1.167 RESID 146 (L): H 8.176 8.176 8.902 -0.726 RESID 147 (L): N 121.234 121.234 124.032 -2.798 RESID 147 (L): HA 6.334 6.334 4.790 1.544 RESID 147 (L): C 178.354 178.354 175.142 3.212 RESID 147 (L): CA 53.639 53.639 53.582 0.057 RESID 147 (L): CB 48.304 48.304 47.384 0.920 RESID 147 (L): H 9.059 9.059 9.171 -0.112 RESID 148 (C): N 122.206 122.206 113.340 8.866 RESID 148 (C): HA 5.211 5.211 5.090 0.121 RESID 148 (C): C 175.118 175.118 175.517 -0.399 RESID 148 (C): CA 58.640 58.640 56.848 1.792 RESID 148 (C): CB 32.059 32.059 30.532 1.526 RESID 148 (C): H 9.582 9.582 8.389 1.193 RESID 149 (A): N 122.507 122.507 123.831 -1.324 RESID 149 (A): HA 4.370 4.370 2.818 1.552 RESID 149 (A): C 179.847 179.847 179.162 0.685 RESID 149 (A): CA 56.405 56.405 55.432 0.973 RESID 149 (A): CB 18.503 18.503 18.430 0.073 RESID 149 (A): H 9.776 9.776 8.968 0.808 RESID 150 (K): N 119.596 119.596 117.933 1.663 RESID 150 (K): HA 4.266 4.266 4.170 0.096 RESID 150 (K): C 180.569 180.569 178.589 1.980 RESID 150 (K): CA 59.821 59.821 59.164 0.657 RESID 150 (K): CB 32.569 32.569 32.250 0.319 RESID 150 (K): H 8.171 8.171 8.338 -0.167 RESID 151 (C): N 126.383 126.383 119.593 6.790 RESID 151 (C): HA 4.079 4.079 4.292 -0.213 RESID 151 (C): C 178.531 178.531 176.601 1.930 RESID 151 (C): CA 65.292 65.292 63.033 2.259 RESID 151 (C): CB 30.203 30.203 25.939 4.264 RESID 151 (C): H 9.489 9.489 7.518 1.971 RESID 152 (F): N 121.096 121.096 120.517 0.579 RESID 152 (F): HA 4.065 4.065 3.969 0.096 RESID 152 (F): C 176.966 176.966 177.122 -0.156 RESID 152 (F): CA 61.296 61.296 61.951 -0.655 RESID 152 (F): CB 39.361 39.361 38.625 0.736 RESID 152 (F): H 9.550 9.550 9.038 0.512 RESID 153 (E): N 119.748 119.748 118.297 1.451 RESID 153 (E): HA 3.740 3.740 3.982 -0.242 RESID 153 (E): C 179.160 179.160 179.222 -0.062 RESID 153 (E): CA 59.640 59.640 59.778 -0.138 RESID 153 (E): CB 29.344 29.344 29.376 -0.032 RESID 153 (E): H 7.999 7.999 7.673 0.326 RESID 154 (A): N 120.137 120.137 121.998 -1.861 RESID 154 (A): HA 3.911 3.911 4.252 -0.341 RESID 154 (A): C 178.305 178.305 180.361 -2.056 RESID 154 (A): CA 54.946 54.946 55.077 -0.131 RESID 154 (A): CB 17.858 17.858 18.336 -0.478 RESID 154 (A): H 7.151 7.151 7.591 -0.440 RESID 155 (H): N 119.326 119.326 118.667 0.659 RESID 155 (H): HA 4.067 4.067 4.297 -0.230 RESID 155 (H): C 175.549 175.549 176.907 -1.358 RESID 155 (H): CA 59.746 59.746 59.443 0.303 RESID 155 (H): CB 28.308 28.308 29.730 -1.422 RESID 155 (H): H 8.275 8.275 8.855 -0.580 RESID 156 (Q): N 115.126 115.126 114.093 1.033 RESID 156 (Q): HA 3.852 3.852 4.321 -0.469 RESID 156 (Q): C 176.924 176.924 175.446 1.478 RESID 156 (Q): CA 56.545 56.545 54.945 1.600 RESID 156 (Q): CB 29.457 29.457 28.385 1.072 RESID 156 (Q): H 8.086 8.086 7.708 0.378 RESID 157 (W): N 118.772 118.772 121.428 -2.656 RESID 157 (W): HA 4.078 4.078 4.666 -0.588 RESID 157 (W): C 177.467 177.467 175.757 1.710 RESID 157 (W): CA 59.400 59.400 58.234 1.166 RESID 157 (W): CB 28.735 28.735 31.428 -2.693 RESID 157 (W): H 7.357 7.357 8.108 -0.751 RESID 158 (F): N 113.629 113.629 118.782 -5.153 RESID 158 (F): HA 4.308 4.308 4.086 0.222 RESID 158 (F): C 175.240 175.240 174.349 0.891 RESID 158 (F): CA 60.343 60.343 58.678 1.665 RESID 158 (F): CB 40.687 40.687 39.583 1.104 RESID 158 (F): H 7.467 7.467 8.006 -0.539 RESID 159 (L): N 118.844 118.844 118.448 0.396 RESID 159 (L): HA 4.197 4.197 4.279 -0.082 RESID 159 (L): C 175.720 175.720 174.309 1.411 RESID 159 (L): CA 53.597 53.597 53.635 -0.038 RESID 159 (L): CB 44.008 44.008 44.926 -0.918 RESID 159 (L): H 7.829 7.829 7.209 0.620 RESID 160 (K): N 120.779 120.779 121.516 -0.737 RESID 160 (K): HA 4.260 4.260 4.277 -0.017 RESID 160 (K): C 175.019 175.019 175.261 -0.242 RESID 160 (K): CA 55.074 55.074 55.533 -0.459 RESID 160 (K): CB 30.820 30.820 32.458 -1.638 RESID 160 (K): H 7.998 7.998 8.193 -0.195 RESID 161 (H): N 122.492 122.492 120.729 1.763 RESID 161 (H): HA 5.136 5.136 4.733 0.403 RESID 161 (H): C 175.562 175.562 173.448 2.114 RESID 161 (H): CA 52.168 52.168 53.999 -1.831 RESID 161 (H): CB 37.776 37.776 30.996 6.780 RESID 161 (H): H 8.329 8.329 7.916 0.413 RESID 162 (E): N 123.147 123.147 120.562 2.585 RESID 162 (E): HA 4.585 4.585 4.367 0.218 RESID 162 (E): C 174.307 174.307 175.408 -1.101 RESID 162 (E): CA 56.258 56.258 56.905 -0.647 RESID 162 (E): CB 30.185 30.185 30.224 -0.039 RESID 162 (E): H 9.339 9.339 8.708 0.631 RESID 163 (A): N 126.191 126.191 127.587 -1.396 RESID 163 (A): HA 5.196 5.196 4.672 0.524 RESID 163 (A): C 176.359 176.359 176.573 -0.214 RESID 163 (A): CA 51.434 51.434 51.240 0.194 RESID 163 (A): CB 22.964 22.964 22.452 0.512 RESID 163 (A): H 8.341 8.341 8.323 0.018 RESID 164 (R): N 118.570 118.570 120.177 -1.607 RESID 164 (R): HA 5.330 5.330 4.998 0.332 RESID 164 (R): CA 52.977 52.977 52.873 0.104 RESID 164 (R): CB 32.337 32.337 32.897 -0.559 RESID 164 (R): H 8.956 8.956 9.414 -0.458 RESID 165 (P): HA 4.448 4.448 4.268 0.180 RESID 165 (P): C 177.148 177.148 176.141 1.007 RESID 165 (P): CA 62.074 62.074 62.657 -0.583 RESID 165 (P): CB 32.019 32.019 32.290 -0.271 RESID 166 (L): N 121.725 121.725 120.836 0.889 RESID 166 (L): HA 4.042 4.042 4.276 -0.234 RESID 166 (L): C 177.113 177.113 176.546 0.567 RESID 166 (L): CA 55.705 55.705 53.807 1.897 RESID 166 (L): CB 41.671 41.671 41.193 0.478 RESID 166 (L): H 7.726 7.726 7.518 0.208 RESID 167 (A): N 122.489 122.489 120.819 1.670 RESID 167 (A): HA 4.352 4.352 4.227 0.125 RESID 167 (A): C 176.119 176.119 177.107 -0.988 RESID 167 (A): CA 51.891 51.891 51.751 0.140 RESID 167 (A): CB 19.431 19.431 19.522 -0.091 RESID 167 (A): H 7.990 7.990 7.222 0.768 N HA C CA CB H RESID 120 (R): 0.816 0.148 1.209 -1.235 0.523 0.056 RESID 121 (Q): 3.920 -0.202 1.246 0.250 0.699 -0.077 RESID 122 (I): 5.297 -0.380 1.218 0.308 -1.250 0.364 RESID 123 (V): 1.215 -0.287 0.108 0.081 -0.827 -0.070 RESID 124 (D): -3.220 -0.154 0.198 0.487 -0.472 -0.260 RESID 125 (A): 2.559 -0.394 1.136 1.054 -0.573 -0.057 RESID 126 (Q): -2.946 -0.259 1.443 0.331 -0.478 -0.258 RESID 127 (A): 1.106 -0.448 1.119 0.254 -0.570 -0.229 RESID 128 (V): 0.889 0.048 -0.855 0.040 0.031 -0.064 RESID 129 (C): -0.353 -0.590 ----- -0.872 4.082 0.453 RESID 130 (T): ----- -0.081 -1.155 0.968 0.837 ----- RESID 131 (R): 2.490 -0.059 0.114 0.062 -0.162 0.775 RESID 132 (C): 4.610 0.103 2.482 0.889 3.028 0.397 RESID 133 (K): -2.644 -0.082 0.506 1.245 -0.558 -0.155 RESID 134 (E): 1.999 0.183 -1.036 0.385 0.410 0.049 RESID 135 (S): 4.330 0.043 0.221 1.561 0.368 0.421 RESID 136 (A): 0.761 -0.547 -0.676 -0.080 1.008 0.120 RESID 137 (D): -1.408 0.197 0.615 1.250 6.391 -0.157 RESID 138 (F): -2.899 0.056 -0.503 -0.515 1.078 0.553 RESID 139 (W): -3.438 0.005 0.446 -0.426 -0.926 -0.354 RESID 140 (C): 1.172 0.172 2.487 -0.243 2.051 -0.250 RESID 141 (F): 0.880 -0.427 0.051 0.296 -0.578 0.028 RESID 142 (E): 1.833 0.041 1.428 0.347 -0.490 -0.217 RESID 143 (C): 4.767 -0.175 1.249 3.126 2.071 1.261 RESID 144 (E): 1.227 -0.873 0.234 -0.113 0.209 -0.712 RESID 145 (Q): 14.372 -0.107 1.141 0.657 1.286 -0.840 RESID 146 (L): -0.570 0.263 1.934 -1.351 1.167 -0.726 RESID 147 (L): -2.798 1.544 3.212 0.057 0.920 -0.112 RESID 148 (C): 8.866 0.121 -0.399 1.792 1.526 1.193 RESID 149 (A): -1.324 1.552 0.685 0.973 0.073 0.808 RESID 150 (K): 1.663 0.096 1.980 0.657 0.319 -0.167 RESID 151 (C): 6.790 -0.213 1.930 2.259 4.264 1.971 RESID 152 (F): 0.579 0.096 -0.156 -0.655 0.736 0.512 RESID 153 (E): 1.451 -0.242 -0.062 -0.138 -0.032 0.326 RESID 154 (A): -1.861 -0.341 -2.056 -0.131 -0.478 -0.440 RESID 155 (H): 0.659 -0.230 -1.358 0.303 -1.422 -0.580 RESID 156 (Q): 1.033 -0.469 1.478 1.600 1.072 0.378 RESID 157 (W): -2.656 -0.588 1.710 1.166 -2.693 -0.751 RESID 158 (F): -5.153 0.222 0.891 1.665 1.104 -0.539 RESID 159 (L): 0.396 -0.082 1.411 -0.038 -0.918 0.620 RESID 160 (K): -0.737 -0.017 -0.242 -0.459 -1.638 -0.195 RESID 161 (H): 1.763 0.403 2.114 -1.831 6.780 0.413 RESID 162 (E): 2.585 0.218 -1.101 -0.647 -0.039 0.631 RESID 163 (A): -1.396 0.524 -0.214 0.194 0.512 0.018 RESID 164 (R): -1.607 0.332 ----- 0.104 -0.559 -0.458 RESID 165 (P): ----- 0.180 1.007 -0.583 -0.271 ----- RESID 166 (L): 0.889 -0.234 0.567 1.897 0.478 0.208 RESID 167 (A): 1.670 0.125 -0.988 0.140 -0.091 0.768 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 46 Average Difference: -1.034 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 49 Average Difference: 0.016 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 47 Average Difference: -0.564 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 49 Average Difference: -0.340 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 49 Average Difference: -0.578 +/- 1.799 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 46 Average Difference: -0.101 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.443 0.073 RESID 119 (S): C 174.373 174.373 175.306 -0.933 RESID 119 (S): CA 58.252 58.252 58.297 -0.045 RESID 119 (S): CB 63.971 63.971 63.442 0.529 RESID 120 (R): N 122.929 122.929 119.789 3.140 RESID 120 (R): HA 4.274 4.274 4.190 0.084 RESID 120 (R): C 175.956 175.956 174.942 1.014 RESID 120 (R): CA 56.338 56.338 57.324 -0.986 RESID 120 (R): CB 30.828 30.828 30.199 0.629 RESID 120 (R): H 8.443 8.443 8.159 0.284 RESID 121 (Q): N 122.311 122.311 118.400 3.911 RESID 121 (Q): HA 4.255 4.255 4.425 -0.170 RESID 121 (Q): C 175.601 175.601 174.896 0.705 RESID 121 (Q): CA 55.860 55.860 55.849 0.011 RESID 121 (Q): CB 29.407 29.407 28.763 0.644 RESID 121 (Q): H 8.402 8.402 8.562 -0.160 RESID 122 (I): N 122.800 122.800 117.118 5.682 RESID 122 (I): HA 4.087 4.087 4.616 -0.529 RESID 122 (I): C 176.028 176.028 175.147 0.881 RESID 122 (I): CA 60.997 60.997 60.095 0.902 RESID 122 (I): CB 38.487 38.487 39.931 -1.444 RESID 122 (I): H 8.134 8.134 7.790 0.344 RESID 123 (V): N 123.781 123.781 121.585 2.196 RESID 123 (V): HA 4.063 4.063 4.674 -0.611 RESID 123 (V): C 175.544 175.544 174.079 1.465 RESID 123 (V): CA 62.081 62.081 61.971 0.110 RESID 123 (V): CB 32.741 32.741 34.736 -1.994 RESID 123 (V): H 8.093 8.093 8.736 -0.643 RESID 124 (D): N 124.076 124.076 123.120 0.956 RESID 124 (D): HA 4.539 4.539 5.203 -0.664 RESID 124 (D): C 175.736 175.736 174.767 0.969 RESID 124 (D): CA 54.182 54.182 53.831 0.351 RESID 124 (D): CB 41.273 41.273 43.337 -2.064 RESID 124 (D): H 8.218 8.218 8.744 -0.526 RESID 125 (A): N 124.017 124.017 122.198 1.819 RESID 125 (A): HA 4.228 4.228 4.562 -0.334 RESID 125 (A): C 177.525 177.525 176.662 0.863 RESID 125 (A): CA 52.807 52.807 53.008 -0.201 RESID 125 (A): CB 19.142 19.142 19.337 -0.195 RESID 125 (A): H 8.180 8.180 8.391 -0.211 RESID 126 (Q): N 118.017 118.017 119.844 -1.827 RESID 126 (Q): HA 4.275 4.275 4.500 -0.225 RESID 126 (Q): C 175.476 175.476 174.107 1.369 RESID 126 (Q): CA 55.585 55.585 54.812 0.773 RESID 126 (Q): CB 29.361 29.361 30.002 -0.641 RESID 126 (Q): H 8.236 8.236 8.420 -0.184 RESID 127 (A): N 125.934 125.934 124.011 1.923 RESID 127 (A): HA 4.384 4.384 4.814 -0.430 RESID 127 (A): C 176.877 176.877 175.884 0.993 RESID 127 (A): CA 51.931 51.931 51.553 0.378 RESID 127 (A): CB 19.383 19.383 19.099 0.284 RESID 127 (A): H 8.190 8.190 8.445 -0.255 RESID 128 (V): N 119.245 119.245 118.147 1.098 RESID 128 (V): HA 4.534 4.534 4.494 0.040 RESID 128 (V): C 173.782 173.782 174.915 -1.133 RESID 128 (V): CA 59.740 59.740 60.592 -0.852 RESID 128 (V): CB 34.861 34.861 35.572 -0.711 RESID 128 (V): H 8.090 8.090 8.015 0.075 RESID 129 (C): N 124.764 124.764 125.222 -0.458 RESID 129 (C): HA 3.834 3.834 4.434 -0.600 RESID 129 (C): CA 59.306 59.306 60.266 -0.960 RESID 129 (C): CB 31.145 31.145 26.929 4.216 RESID 129 (C): H 9.321 9.321 8.802 0.519 RESID 130 (T): HA 4.057 4.057 4.131 -0.074 RESID 130 (T): C 174.475 174.475 175.429 -0.954 RESID 130 (T): CA 65.880 65.880 64.772 1.108 RESID 130 (T): CB 69.861 69.861 69.095 0.766 RESID 131 (R): N 121.766 121.766 118.705 3.061 RESID 131 (R): HA 4.227 4.227 4.345 -0.118 RESID 131 (R): C 177.105 177.105 177.000 0.105 RESID 131 (R): CA 58.600 58.600 58.309 0.291 RESID 131 (R): CB 30.268 30.268 30.614 -0.346 RESID 131 (R): H 8.576 8.576 7.711 0.865 RESID 132 (C): N 118.032 118.032 114.519 3.513 RESID 132 (C): HA 4.902 4.902 4.762 0.140 RESID 132 (C): C 175.979 175.979 173.827 2.152 RESID 132 (C): CA 58.973 58.973 58.039 0.934 RESID 132 (C): CB 32.854 32.854 30.084 2.770 RESID 132 (C): H 8.114 8.114 7.640 0.474 RESID 133 (K): N 116.801 116.801 118.853 -2.052 RESID 133 (K): HA 4.144 4.144 4.088 0.056 RESID 133 (K): C 175.858 175.858 175.335 0.523 RESID 133 (K): CA 58.420 58.420 57.025 1.395 RESID 133 (K): CB 29.451 29.451 30.335 -0.884 RESID 133 (K): H 7.906 7.906 8.078 -0.172 RESID 134 (E): N 120.542 120.542 117.649 2.893 RESID 134 (E): HA 4.507 4.507 4.300 0.207 RESID 134 (E): C 175.591 175.591 176.740 -1.149 RESID 134 (E): CA 56.441 56.441 56.366 0.075 RESID 134 (E): CB 30.207 30.207 29.759 0.448 RESID 134 (E): H 8.320 8.320 8.190 0.130 RESID 135 (S): N 115.552 115.552 111.951 3.601 RESID 135 (S): HA 4.200 4.200 4.302 -0.102 RESID 135 (S): C 173.845 173.845 173.499 0.346 RESID 135 (S): CA 60.404 60.404 58.547 1.857 RESID 135 (S): CB 62.981 62.981 62.585 0.396 RESID 135 (S): H 8.743 8.743 8.195 0.548 RESID 136 (A): N 123.966 123.966 122.651 1.315 RESID 136 (A): HA 3.877 3.877 4.470 -0.593 RESID 136 (A): C 174.859 174.859 175.751 -0.892 RESID 136 (A): CA 51.948 51.948 51.842 0.106 RESID 136 (A): CB 21.189 21.189 20.666 0.523 RESID 136 (A): H 8.010 8.010 7.862 0.148 RESID 137 (D): N 117.152 117.152 120.291 -3.139 RESID 137 (D): HA 4.874 4.874 4.834 0.040 RESID 137 (D): C 174.877 174.877 174.168 0.709 RESID 137 (D): CA 55.116 55.116 54.146 0.970 RESID 137 (D): CB 46.980 46.980 40.709 6.271 RESID 137 (D): H 8.258 8.258 8.518 -0.260 RESID 138 (F): N 118.430 118.430 121.601 -3.171 RESID 138 (F): HA 5.002 5.002 4.923 0.079 RESID 138 (F): C 173.297 173.297 173.757 -0.460 RESID 138 (F): CA 57.244 57.244 57.574 -0.330 RESID 138 (F): CB 44.932 44.932 44.039 0.893 RESID 138 (F): H 8.615 8.615 7.996 0.619 RESID 139 (W): N 121.157 121.157 123.775 -2.618 RESID 139 (W): HA 5.355 5.355 5.317 0.038 RESID 139 (W): C 174.113 174.113 173.577 0.536 RESID 139 (W): CA 55.168 55.168 55.825 -0.657 RESID 139 (W): CB 33.026 33.026 33.919 -0.893 RESID 139 (W): H 9.008 9.008 9.088 -0.080 RESID 140 (C): N 126.488 126.488 124.749 1.739 RESID 140 (C): HA 4.653 4.653 4.529 0.124 RESID 140 (C): C 175.996 175.996 174.331 1.665 RESID 140 (C): CA 58.057 58.057 58.049 0.008 RESID 140 (C): CB 29.985 29.985 27.503 2.482 RESID 140 (C): H 7.982 7.982 8.105 -0.123 RESID 141 (F): N 127.320 127.320 127.288 0.032 RESID 141 (F): HA 4.054 4.054 4.542 -0.488 RESID 141 (F): C 176.492 176.492 176.429 0.063 RESID 141 (F): CA 60.989 60.989 60.740 0.249 RESID 141 (F): CB 39.427 39.427 39.803 -0.376 RESID 141 (F): H 8.623 8.623 8.783 -0.160 RESID 142 (E): N 121.219 121.219 119.495 1.724 RESID 142 (E): HA 4.050 4.050 4.080 -0.030 RESID 142 (E): C 178.790 178.790 177.761 1.029 RESID 142 (E): CA 59.490 59.490 58.919 0.571 RESID 142 (E): CB 29.245 29.245 29.818 -0.573 RESID 142 (E): H 8.441 8.441 8.561 -0.120 RESID 143 (C): N 121.077 121.077 115.904 5.173 RESID 143 (C): HA 4.097 4.097 4.330 -0.233 RESID 143 (C): C 175.405 175.405 174.244 1.161 RESID 143 (C): CA 62.325 62.325 58.981 3.344 RESID 143 (C): CB 29.885 29.885 27.409 2.476 RESID 143 (C): H 9.125 9.125 7.874 1.251 RESID 144 (E): N 115.953 115.953 116.118 -0.165 RESID 144 (E): HA 2.998 2.998 3.952 -0.954 RESID 144 (E): C 175.136 175.136 174.910 0.226 RESID 144 (E): CA 56.911 56.911 57.038 -0.127 RESID 144 (E): CB 26.645 26.645 26.334 0.311 RESID 144 (E): H 7.450 7.450 8.042 -0.592 RESID 145 (Q): N 127.950 127.950 113.605 14.345 RESID 145 (Q): HA 4.614 4.614 4.732 -0.118 RESID 145 (Q): C 174.620 174.620 173.454 1.166 RESID 145 (Q): CA 54.350 54.350 53.712 0.637 RESID 145 (Q): CB 33.406 33.406 32.194 1.212 RESID 145 (Q): H 6.087 6.087 6.986 -0.899 RESID 146 (L): N 123.287 123.287 123.784 -0.497 RESID 146 (L): HA 5.258 5.258 4.947 0.311 RESID 146 (L): C 177.273 177.273 175.283 1.990 RESID 146 (L): CA 53.666 53.666 54.916 -1.250 RESID 146 (L): CB 44.338 44.338 43.209 1.129 RESID 146 (L): H 8.176 8.176 8.891 -0.715 RESID 147 (L): N 121.234 121.234 123.977 -2.743 RESID 147 (L): HA 6.334 6.334 4.775 1.559 RESID 147 (L): C 178.354 178.354 175.146 3.208 RESID 147 (L): CA 53.639 53.639 53.586 0.053 RESID 147 (L): CB 48.304 48.304 47.359 0.945 RESID 147 (L): H 9.059 9.059 8.806 0.253 RESID 148 (C): N 122.206 122.206 113.402 8.804 RESID 148 (C): HA 5.211 5.211 5.064 0.147 RESID 148 (C): C 175.118 175.118 175.512 -0.394 RESID 148 (C): CA 58.640 58.640 56.809 1.831 RESID 148 (C): CB 32.059 32.059 30.524 1.535 RESID 148 (C): H 9.582 9.582 8.385 1.197 RESID 149 (A): N 122.507 122.507 123.130 -0.623 RESID 149 (A): HA 4.370 4.370 2.991 1.379 RESID 149 (A): C 179.847 179.847 179.356 0.491 RESID 149 (A): CA 56.405 56.405 55.132 1.273 RESID 149 (A): CB 18.503 18.503 18.690 -0.187 RESID 149 (A): H 9.776 9.776 8.896 0.880 RESID 150 (K): N 119.596 119.596 117.853 1.743 RESID 150 (K): HA 4.266 4.266 4.172 0.094 RESID 150 (K): C 180.569 180.569 178.554 2.015 RESID 150 (K): CA 59.821 59.821 59.201 0.620 RESID 150 (K): CB 32.569 32.569 32.264 0.305 RESID 150 (K): H 8.171 8.171 8.323 -0.152 RESID 151 (C): N 126.383 126.383 119.550 6.833 RESID 151 (C): HA 4.079 4.079 4.295 -0.216 RESID 151 (C): C 178.531 178.531 176.583 1.948 RESID 151 (C): CA 65.292 65.292 63.092 2.200 RESID 151 (C): CB 30.203 30.203 25.962 4.240 RESID 151 (C): H 9.489 9.489 7.496 1.993 RESID 152 (F): N 121.096 121.096 120.436 0.660 RESID 152 (F): HA 4.065 4.065 3.999 0.066 RESID 152 (F): C 176.966 176.966 177.158 -0.192 RESID 152 (F): CA 61.296 61.296 62.188 -0.892 RESID 152 (F): CB 39.361 39.361 38.681 0.680 RESID 152 (F): H 9.550 9.550 9.006 0.544 RESID 153 (E): N 119.748 119.748 118.480 1.268 RESID 153 (E): HA 3.740 3.740 4.002 -0.262 RESID 153 (E): C 179.160 179.160 179.330 -0.170 RESID 153 (E): CA 59.640 59.640 59.441 0.199 RESID 153 (E): CB 29.344 29.344 28.880 0.464 RESID 153 (E): H 7.999 7.999 7.696 0.303 RESID 154 (A): N 120.137 120.137 122.129 -1.992 RESID 154 (A): HA 3.911 3.911 4.297 -0.386 RESID 154 (A): C 178.305 178.305 180.410 -2.105 RESID 154 (A): CA 54.946 54.946 55.072 -0.126 RESID 154 (A): CB 17.858 17.858 18.386 -0.528 RESID 154 (A): H 7.151 7.151 7.548 -0.397 RESID 155 (H): N 119.326 119.326 118.650 0.676 RESID 155 (H): HA 4.067 4.067 4.283 -0.216 RESID 155 (H): C 175.549 175.549 176.901 -1.352 RESID 155 (H): CA 59.746 59.746 59.473 0.273 RESID 155 (H): CB 28.308 28.308 29.717 -1.409 RESID 155 (H): H 8.275 8.275 8.831 -0.556 RESID 156 (Q): N 115.126 115.126 113.989 1.137 RESID 156 (Q): HA 3.852 3.852 4.333 -0.481 RESID 156 (Q): C 176.924 176.924 175.448 1.476 RESID 156 (Q): CA 56.545 56.545 54.962 1.583 RESID 156 (Q): CB 29.457 29.457 28.391 1.066 RESID 156 (Q): H 8.086 8.086 7.634 0.452 RESID 157 (W): N 118.772 118.772 121.402 -2.630 RESID 157 (W): HA 4.078 4.078 4.646 -0.568 RESID 157 (W): C 177.467 177.467 175.886 1.581 RESID 157 (W): CA 59.400 59.400 58.155 1.245 RESID 157 (W): CB 28.735 28.735 31.274 -2.539 RESID 157 (W): H 7.357 7.357 8.065 -0.708 RESID 158 (F): N 113.629 113.629 118.904 -5.275 RESID 158 (F): HA 4.308 4.308 4.009 0.299 RESID 158 (F): C 175.240 175.240 174.191 1.049 RESID 158 (F): CA 60.343 60.343 58.447 1.896 RESID 158 (F): CB 40.687 40.687 39.637 1.050 RESID 158 (F): H 7.467 7.467 7.958 -0.491 RESID 159 (L): N 118.844 118.844 117.966 0.878 RESID 159 (L): HA 4.197 4.197 4.289 -0.092 RESID 159 (L): C 175.720 175.720 174.144 1.576 RESID 159 (L): CA 53.597 53.597 53.667 -0.070 RESID 159 (L): CB 44.008 44.008 45.014 -1.006 RESID 159 (L): H 7.829 7.829 7.244 0.585 RESID 160 (K): N 120.779 120.779 121.549 -0.770 RESID 160 (K): HA 4.260 4.260 4.294 -0.034 RESID 160 (K): C 175.019 175.019 175.170 -0.151 RESID 160 (K): CA 55.074 55.074 55.561 -0.487 RESID 160 (K): CB 30.820 30.820 32.421 -1.601 RESID 160 (K): H 7.998 7.998 8.290 -0.292 RESID 161 (H): N 122.492 122.492 120.841 1.651 RESID 161 (H): HA 5.136 5.136 4.721 0.415 RESID 161 (H): C 175.562 175.562 173.398 2.164 RESID 161 (H): CA 52.168 52.168 54.023 -1.855 RESID 161 (H): CB 37.776 37.776 30.869 6.907 RESID 161 (H): H 8.329 8.329 7.958 0.371 RESID 162 (E): N 123.147 123.147 120.543 2.604 RESID 162 (E): HA 4.585 4.585 4.369 0.216 RESID 162 (E): C 174.307 174.307 175.408 -1.101 RESID 162 (E): CA 56.258 56.258 56.905 -0.647 RESID 162 (E): CB 30.185 30.185 30.189 -0.004 RESID 162 (E): H 9.339 9.339 8.695 0.644 RESID 163 (A): N 126.191 126.191 127.463 -1.272 RESID 163 (A): HA 5.196 5.196 4.662 0.534 RESID 163 (A): C 176.359 176.359 176.504 -0.145 RESID 163 (A): CA 51.434 51.434 51.291 0.142 RESID 163 (A): CB 22.964 22.964 22.490 0.474 RESID 163 (A): H 8.341 8.341 8.336 0.005 RESID 164 (R): N 118.570 118.570 120.576 -2.006 RESID 164 (R): HA 5.330 5.330 4.991 0.339 RESID 164 (R): CA 52.977 52.977 53.007 -0.030 RESID 164 (R): CB 32.337 32.337 33.180 -0.843 RESID 164 (R): H 8.956 8.956 9.297 -0.341 RESID 165 (P): HA 4.448 4.448 4.294 0.154 RESID 165 (P): C 177.148 177.148 176.410 0.738 RESID 165 (P): CA 62.074 62.074 62.532 -0.458 RESID 165 (P): CB 32.019 32.019 32.063 -0.044 RESID 166 (L): N 121.725 121.725 120.571 1.154 RESID 166 (L): HA 4.042 4.042 4.304 -0.262 RESID 166 (L): C 177.113 177.113 176.581 0.532 RESID 166 (L): CA 55.705 55.705 54.055 1.650 RESID 166 (L): CB 41.671 41.671 41.480 0.191 RESID 166 (L): H 7.726 7.726 7.420 0.306 RESID 167 (A): N 122.489 122.489 121.650 0.839 RESID 167 (A): HA 4.352 4.352 4.270 0.082 RESID 167 (A): C 176.119 176.119 177.053 -0.934 RESID 167 (A): CA 51.891 51.891 51.455 0.436 RESID 167 (A): CB 19.431 19.431 19.736 -0.305 RESID 167 (A): H 7.990 7.990 7.308 0.682 N HA C CA CB H RESID 120 (R): 3.140 0.084 1.014 -0.986 0.629 0.284 RESID 121 (Q): 3.911 -0.170 0.705 0.011 0.644 -0.160 RESID 122 (I): 5.682 -0.529 0.881 0.902 -1.444 0.344 RESID 123 (V): 2.196 -0.611 1.465 0.110 -1.994 -0.643 RESID 124 (D): 0.956 -0.664 0.969 0.351 -2.064 -0.526 RESID 125 (A): 1.819 -0.334 0.863 -0.201 -0.195 -0.211 RESID 126 (Q): -1.827 -0.225 1.369 0.773 -0.641 -0.184 RESID 127 (A): 1.923 -0.430 0.993 0.378 0.284 -0.255 RESID 128 (V): 1.098 0.040 -1.133 -0.852 -0.711 0.075 RESID 129 (C): -0.458 -0.600 ----- -0.960 4.216 0.519 RESID 130 (T): ----- -0.074 -0.954 1.108 0.766 ----- RESID 131 (R): 3.061 -0.118 0.105 0.291 -0.346 0.865 RESID 132 (C): 3.513 0.140 2.152 0.934 2.770 0.474 RESID 133 (K): -2.052 0.056 0.523 1.395 -0.884 -0.172 RESID 134 (E): 2.893 0.207 -1.149 0.075 0.448 0.130 RESID 135 (S): 3.601 -0.102 0.346 1.857 0.396 0.548 RESID 136 (A): 1.315 -0.593 -0.892 0.106 0.523 0.148 RESID 137 (D): -3.139 0.040 0.709 0.970 6.271 -0.260 RESID 138 (F): -3.171 0.079 -0.460 -0.330 0.893 0.619 RESID 139 (W): -2.618 0.038 0.536 -0.657 -0.893 -0.080 RESID 140 (C): 1.739 0.124 1.665 0.008 2.482 -0.123 RESID 141 (F): 0.032 -0.488 0.063 0.249 -0.376 -0.160 RESID 142 (E): 1.724 -0.030 1.029 0.571 -0.573 -0.120 RESID 143 (C): 5.173 -0.233 1.161 3.344 2.476 1.251 RESID 144 (E): -0.165 -0.954 0.226 -0.127 0.311 -0.592 RESID 145 (Q): 14.345 -0.118 1.166 0.637 1.212 -0.899 RESID 146 (L): -0.497 0.311 1.990 -1.250 1.129 -0.715 RESID 147 (L): -2.743 1.559 3.208 0.053 0.945 0.253 RESID 148 (C): 8.804 0.147 -0.394 1.831 1.535 1.197 RESID 149 (A): -0.623 1.379 0.491 1.273 -0.187 0.880 RESID 150 (K): 1.743 0.094 2.015 0.620 0.305 -0.152 RESID 151 (C): 6.833 -0.216 1.948 2.200 4.240 1.993 RESID 152 (F): 0.660 0.066 -0.192 -0.892 0.680 0.544 RESID 153 (E): 1.268 -0.262 -0.170 0.199 0.464 0.303 RESID 154 (A): -1.992 -0.386 -2.105 -0.126 -0.528 -0.397 RESID 155 (H): 0.676 -0.216 -1.352 0.273 -1.409 -0.556 RESID 156 (Q): 1.137 -0.481 1.476 1.583 1.066 0.452 RESID 157 (W): -2.630 -0.568 1.581 1.245 -2.539 -0.708 RESID 158 (F): -5.275 0.299 1.049 1.896 1.050 -0.491 RESID 159 (L): 0.878 -0.092 1.576 -0.070 -1.006 0.585 RESID 160 (K): -0.770 -0.034 -0.151 -0.487 -1.601 -0.292 RESID 161 (H): 1.651 0.415 2.164 -1.855 6.907 0.371 RESID 162 (E): 2.604 0.216 -1.101 -0.647 -0.004 0.644 RESID 163 (A): -1.272 0.534 -0.145 0.142 0.474 0.005 RESID 164 (R): -2.006 0.339 ----- -0.030 -0.843 -0.341 RESID 165 (P): ----- 0.154 0.738 -0.458 -0.044 ----- RESID 166 (L): 1.154 -0.262 0.532 1.650 0.191 0.306 RESID 167 (A): 0.839 0.082 -0.934 0.436 -0.305 0.682 DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 46 Average Difference: -1.198 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 49 Average Difference: 0.047 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 47 Average Difference: -0.524 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 49 Average Difference: -0.357 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.927 ppm Count: 49 Average Difference: -0.515 +/- 1.876 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 46 Average Difference: -0.118 +/- 0.587 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.473 0.043 RESID 119 (S): C 174.373 174.373 174.441 -0.068 RESID 119 (S): CA 58.252 58.252 57.982 0.270 RESID 119 (S): CB 63.971 63.971 63.983 -0.012 RESID 120 (R): N 122.929 122.929 119.393 3.536 RESID 120 (R): HA 4.274 4.274 4.166 0.108 RESID 120 (R): C 175.956 175.956 176.252 -0.296 RESID 120 (R): CA 56.338 56.338 57.348 -1.010 RESID 120 (R): CB 30.828 30.828 30.422 0.406 RESID 120 (R): H 8.443 8.443 8.449 -0.006 RESID 121 (Q): N 122.311 122.311 118.682 3.629 RESID 121 (Q): HA 4.255 4.255 4.304 -0.049 RESID 121 (Q): C 175.601 175.601 175.795 -0.194 RESID 121 (Q): CA 55.860 55.860 56.791 -0.930 RESID 121 (Q): CB 29.407 29.407 29.836 -0.429 RESID 121 (Q): H 8.402 8.402 8.450 -0.048 RESID 122 (I): N 122.800 122.800 118.812 3.988 RESID 122 (I): HA 4.087 4.087 4.319 -0.232 RESID 122 (I): C 176.028 176.028 175.018 1.010 RESID 122 (I): CA 60.997 60.997 61.079 -0.082 RESID 122 (I): CB 38.487 38.487 38.173 0.314 RESID 122 (I): H 8.134 8.134 7.527 0.607 RESID 123 (V): N 123.781 123.781 126.054 -2.273 RESID 123 (V): HA 4.063 4.063 4.338 -0.275 RESID 123 (V): C 175.544 175.544 175.069 0.475 RESID 123 (V): CA 62.081 62.081 61.761 0.320 RESID 123 (V): CB 32.741 32.741 33.833 -1.092 RESID 123 (V): H 8.093 8.093 8.196 -0.103 RESID 124 (D): N 124.076 124.076 125.290 -1.214 RESID 124 (D): HA 4.539 4.539 4.885 -0.346 RESID 124 (D): C 175.736 175.736 174.605 1.131 RESID 124 (D): CA 54.182 54.182 53.187 0.995 RESID 124 (D): CB 41.273 41.273 43.299 -2.026 RESID 124 (D): H 8.218 8.218 8.394 -0.176 RESID 125 (A): N 124.017 124.017 122.201 1.816 RESID 125 (A): HA 4.228 4.228 4.523 -0.295 RESID 125 (A): C 177.525 177.525 176.311 1.214 RESID 125 (A): CA 52.807 52.807 51.876 0.931 RESID 125 (A): CB 19.142 19.142 20.006 -0.864 RESID 125 (A): H 8.180 8.180 8.111 0.069 RESID 126 (Q): N 118.017 118.017 118.750 -0.733 RESID 126 (Q): HA 4.275 4.275 4.473 -0.198 RESID 126 (Q): C 175.476 175.476 175.068 0.408 RESID 126 (Q): CA 55.585 55.585 55.810 -0.225 RESID 126 (Q): CB 29.361 29.361 31.032 -1.671 RESID 126 (Q): H 8.236 8.236 8.577 -0.341 RESID 127 (A): N 125.934 125.934 129.545 -3.611 RESID 127 (A): HA 4.384 4.384 4.666 -0.282 RESID 127 (A): C 176.877 176.877 176.061 0.816 RESID 127 (A): CA 51.931 51.931 51.350 0.581 RESID 127 (A): CB 19.383 19.383 18.071 1.312 RESID 127 (A): H 8.190 8.190 8.623 -0.433 RESID 128 (V): N 119.245 119.245 114.977 4.268 RESID 128 (V): HA 4.534 4.534 4.588 -0.054 RESID 128 (V): C 173.782 173.782 175.314 -1.532 RESID 128 (V): CA 59.740 59.740 59.595 0.145 RESID 128 (V): CB 34.861 34.861 34.926 -0.065 RESID 128 (V): H 8.090 8.090 7.430 0.660 RESID 129 (C): N 124.764 124.764 125.529 -0.765 RESID 129 (C): HA 3.834 3.834 4.428 -0.594 RESID 129 (C): CA 59.306 59.306 60.124 -0.819 RESID 129 (C): CB 31.145 31.145 26.589 4.556 RESID 129 (C): H 9.321 9.321 8.918 0.403 RESID 130 (T): HA 4.057 4.057 4.093 -0.036 RESID 130 (T): C 174.475 174.475 175.554 -1.079 RESID 130 (T): CA 65.880 65.880 65.010 0.870 RESID 130 (T): CB 69.861 69.861 69.049 0.812 RESID 131 (R): N 121.766 121.766 119.214 2.552 RESID 131 (R): HA 4.227 4.227 4.224 0.003 RESID 131 (R): C 177.105 177.105 176.998 0.107 RESID 131 (R): CA 58.600 58.600 58.511 0.089 RESID 131 (R): CB 30.268 30.268 30.322 -0.054 RESID 131 (R): H 8.576 8.576 7.744 0.832 RESID 132 (C): N 118.032 118.032 113.201 4.831 RESID 132 (C): HA 4.902 4.902 4.783 0.119 RESID 132 (C): C 175.979 175.979 173.495 2.484 RESID 132 (C): CA 58.973 58.973 58.134 0.839 RESID 132 (C): CB 32.854 32.854 29.889 2.965 RESID 132 (C): H 8.114 8.114 7.712 0.402 RESID 133 (K): N 116.801 116.801 118.774 -1.973 RESID 133 (K): HA 4.144 4.144 4.188 -0.044 RESID 133 (K): C 175.858 175.858 175.280 0.578 RESID 133 (K): CA 58.420 58.420 56.970 1.450 RESID 133 (K): CB 29.451 29.451 30.250 -0.799 RESID 133 (K): H 7.906 7.906 8.079 -0.173 RESID 134 (E): N 120.542 120.542 117.887 2.655 RESID 134 (E): HA 4.507 4.507 4.314 0.193 RESID 134 (E): C 175.591 175.591 176.713 -1.122 RESID 134 (E): CA 56.441 56.441 56.202 0.239 RESID 134 (E): CB 30.207 30.207 29.735 0.472 RESID 134 (E): H 8.320 8.320 8.206 0.114 RESID 135 (S): N 115.552 115.552 111.599 3.953 RESID 135 (S): HA 4.200 4.200 4.192 0.008 RESID 135 (S): C 173.845 173.845 173.597 0.248 RESID 135 (S): CA 60.404 60.404 58.557 1.847 RESID 135 (S): CB 62.981 62.981 62.842 0.139 RESID 135 (S): H 8.743 8.743 8.364 0.379 RESID 136 (A): N 123.966 123.966 122.637 1.329 RESID 136 (A): HA 3.877 3.877 4.421 -0.544 RESID 136 (A): C 174.859 174.859 175.832 -0.973 RESID 136 (A): CA 51.948 51.948 51.631 0.317 RESID 136 (A): CB 21.189 21.189 20.723 0.466 RESID 136 (A): H 8.010 8.010 7.808 0.202 RESID 137 (D): N 117.152 117.152 120.492 -3.340 RESID 137 (D): HA 4.874 4.874 4.826 0.048 RESID 137 (D): C 174.877 174.877 174.180 0.697 RESID 137 (D): CA 55.116 55.116 53.906 1.210 RESID 137 (D): CB 46.980 46.980 40.378 6.602 RESID 137 (D): H 8.258 8.258 8.437 -0.179 RESID 138 (F): N 118.430 118.430 121.869 -3.439 RESID 138 (F): HA 5.002 5.002 4.874 0.128 RESID 138 (F): C 173.297 173.297 173.631 -0.334 RESID 138 (F): CA 57.244 57.244 57.601 -0.357 RESID 138 (F): CB 44.932 44.932 43.810 1.122 RESID 138 (F): H 8.615 8.615 8.005 0.610 RESID 139 (W): N 121.157 121.157 124.582 -3.425 RESID 139 (W): HA 5.355 5.355 5.338 0.017 RESID 139 (W): C 174.113 174.113 173.666 0.447 RESID 139 (W): CA 55.168 55.168 55.538 -0.370 RESID 139 (W): CB 33.026 33.026 34.041 -1.014 RESID 139 (W): H 9.008 9.008 9.315 -0.307 RESID 140 (C): N 126.488 126.488 125.263 1.225 RESID 140 (C): HA 4.653 4.653 4.545 0.108 RESID 140 (C): C 175.996 175.996 174.588 1.408 RESID 140 (C): CA 58.057 58.057 58.074 -0.017 RESID 140 (C): CB 29.985 29.985 27.257 2.728 RESID 140 (C): H 7.982 7.982 8.094 -0.112 RESID 141 (F): N 127.320 127.320 127.875 -0.555 RESID 141 (F): HA 4.054 4.054 4.481 -0.427 RESID 141 (F): C 176.492 176.492 176.046 0.446 RESID 141 (F): CA 60.989 60.989 60.851 0.138 RESID 141 (F): CB 39.427 39.427 39.708 -0.281 RESID 141 (F): H 8.623 8.623 8.552 0.071 RESID 142 (E): N 121.219 121.219 118.006 3.213 RESID 142 (E): HA 4.050 4.050 3.934 0.116 RESID 142 (E): C 178.790 178.790 177.349 1.441 RESID 142 (E): CA 59.490 59.490 58.705 0.785 RESID 142 (E): CB 29.245 29.245 29.675 -0.430 RESID 142 (E): H 8.441 8.441 8.271 0.170 RESID 143 (C): N 121.077 121.077 115.582 5.495 RESID 143 (C): HA 4.097 4.097 4.345 -0.248 RESID 143 (C): C 175.405 175.405 174.101 1.304 RESID 143 (C): CA 62.325 62.325 59.030 3.295 RESID 143 (C): CB 29.885 29.885 27.572 2.313 RESID 143 (C): H 9.125 9.125 8.024 1.101 RESID 144 (E): N 115.953 115.953 116.166 -0.213 RESID 144 (E): HA 2.998 2.998 3.947 -0.949 RESID 144 (E): C 175.136 175.136 174.626 0.510 RESID 144 (E): CA 56.911 56.911 57.189 -0.278 RESID 144 (E): CB 26.645 26.645 26.704 -0.059 RESID 144 (E): H 7.450 7.450 7.856 -0.406 RESID 145 (Q): N 127.950 127.950 113.928 14.022 RESID 145 (Q): HA 4.614 4.614 4.634 -0.020 RESID 145 (Q): C 174.620 174.620 173.554 1.066 RESID 145 (Q): CA 54.350 54.350 53.719 0.631 RESID 145 (Q): CB 33.406 33.406 31.873 1.533 RESID 145 (Q): H 6.087 6.087 6.964 -0.877 RESID 146 (L): N 123.287 123.287 123.757 -0.470 RESID 146 (L): HA 5.258 5.258 4.956 0.302 RESID 146 (L): C 177.273 177.273 175.504 1.769 RESID 146 (L): CA 53.666 53.666 54.859 -1.194 RESID 146 (L): CB 44.338 44.338 43.201 1.137 RESID 146 (L): H 8.176 8.176 8.900 -0.724 RESID 147 (L): N 121.234 121.234 123.875 -2.641 RESID 147 (L): HA 6.334 6.334 4.792 1.542 RESID 147 (L): C 178.354 178.354 175.122 3.232 RESID 147 (L): CA 53.639 53.639 53.639 -0.000 RESID 147 (L): CB 48.304 48.304 47.475 0.829 RESID 147 (L): H 9.059 9.059 9.299 -0.240 RESID 148 (C): N 122.206 122.206 113.616 8.590 RESID 148 (C): HA 5.211 5.211 5.092 0.119 RESID 148 (C): C 175.118 175.118 175.727 -0.609 RESID 148 (C): CA 58.640 58.640 56.730 1.910 RESID 148 (C): CB 32.059 32.059 30.561 1.498 RESID 148 (C): H 9.582 9.582 8.358 1.224 RESID 149 (A): N 122.507 122.507 123.851 -1.344 RESID 149 (A): HA 4.370 4.370 3.047 1.323 RESID 149 (A): C 179.847 179.847 179.227 0.620 RESID 149 (A): CA 56.405 56.405 55.542 0.863 RESID 149 (A): CB 18.503 18.503 18.433 0.070 RESID 149 (A): H 9.776 9.776 8.950 0.826 RESID 150 (K): N 119.596 119.596 117.677 1.919 RESID 150 (K): HA 4.266 4.266 4.067 0.199 RESID 150 (K): C 180.569 180.569 178.419 2.150 RESID 150 (K): CA 59.821 59.821 59.702 0.119 RESID 150 (K): CB 32.569 32.569 32.267 0.302 RESID 150 (K): H 8.171 8.171 8.307 -0.136 RESID 151 (C): N 126.383 126.383 119.513 6.870 RESID 151 (C): HA 4.079 4.079 4.263 -0.184 RESID 151 (C): C 178.531 178.531 176.594 1.937 RESID 151 (C): CA 65.292 65.292 62.970 2.322 RESID 151 (C): CB 30.203 30.203 25.938 4.266 RESID 151 (C): H 9.489 9.489 7.529 1.960 RESID 152 (F): N 121.096 121.096 120.472 0.624 RESID 152 (F): HA 4.065 4.065 3.970 0.095 RESID 152 (F): C 176.966 176.966 177.046 -0.080 RESID 152 (F): CA 61.296 61.296 62.258 -0.962 RESID 152 (F): CB 39.361 39.361 38.584 0.777 RESID 152 (F): H 9.550 9.550 9.060 0.490 RESID 153 (E): N 119.748 119.748 118.324 1.424 RESID 153 (E): HA 3.740 3.740 3.954 -0.214 RESID 153 (E): C 179.160 179.160 178.909 0.251 RESID 153 (E): CA 59.640 59.640 59.803 -0.163 RESID 153 (E): CB 29.344 29.344 29.469 -0.125 RESID 153 (E): H 7.999 7.999 7.689 0.310 RESID 154 (A): N 120.137 120.137 120.606 -0.469 RESID 154 (A): HA 3.911 3.911 4.251 -0.340 RESID 154 (A): C 178.305 178.305 179.962 -1.657 RESID 154 (A): CA 54.946 54.946 54.654 0.292 RESID 154 (A): CB 17.858 17.858 18.434 -0.576 RESID 154 (A): H 7.151 7.151 7.548 -0.397 RESID 155 (H): N 119.326 119.326 119.601 -0.275 RESID 155 (H): HA 4.067 4.067 4.331 -0.264 RESID 155 (H): C 175.549 175.549 177.799 -2.250 RESID 155 (H): CA 59.746 59.746 59.958 -0.212 RESID 155 (H): CB 28.308 28.308 29.732 -1.424 RESID 155 (H): H 8.275 8.275 8.773 -0.498 RESID 156 (Q): N 115.126 115.126 116.258 -1.132 RESID 156 (Q): HA 3.852 3.852 3.846 0.006 RESID 156 (Q): C 176.924 176.924 177.719 -0.795 RESID 156 (Q): CA 56.545 56.545 57.553 -1.008 RESID 156 (Q): CB 29.457 29.457 27.565 1.892 RESID 156 (Q): H 8.086 8.086 7.968 0.118 RESID 157 (W): N 118.772 118.772 119.990 -1.218 RESID 157 (W): HA 4.078 4.078 4.596 -0.518 RESID 157 (W): C 177.467 177.467 175.935 1.532 RESID 157 (W): CA 59.400 59.400 57.463 1.937 RESID 157 (W): CB 28.735 28.735 30.700 -1.965 RESID 157 (W): H 7.357 7.357 7.530 -0.173 RESID 158 (F): N 113.629 113.629 119.572 -5.943 RESID 158 (F): HA 4.308 4.308 4.244 0.064 RESID 158 (F): C 175.240 175.240 174.241 0.999 RESID 158 (F): CA 60.343 60.343 59.146 1.197 RESID 158 (F): CB 40.687 40.687 40.480 0.207 RESID 158 (F): H 7.467 7.467 8.157 -0.690 RESID 159 (L): N 118.844 118.844 115.684 3.160 RESID 159 (L): HA 4.197 4.197 4.327 -0.130 RESID 159 (L): C 175.720 175.720 174.213 1.507 RESID 159 (L): CA 53.597 53.597 53.485 0.112 RESID 159 (L): CB 44.008 44.008 43.621 0.387 RESID 159 (L): H 7.829 7.829 7.672 0.157 RESID 160 (K): N 120.779 120.779 119.806 0.973 RESID 160 (K): HA 4.260 4.260 4.427 -0.167 RESID 160 (K): C 175.019 175.019 175.037 -0.018 RESID 160 (K): CA 55.074 55.074 55.653 -0.579 RESID 160 (K): CB 30.820 30.820 32.239 -1.419 RESID 160 (K): H 7.998 7.998 8.168 -0.170 RESID 161 (H): N 122.492 122.492 118.945 3.547 RESID 161 (H): HA 5.136 5.136 4.687 0.449 RESID 161 (H): C 175.562 175.562 173.323 2.239 RESID 161 (H): CA 52.168 52.168 54.016 -1.848 RESID 161 (H): CB 37.776 37.776 31.307 6.469 RESID 161 (H): H 8.329 8.329 8.026 0.303 RESID 162 (E): N 123.147 123.147 120.384 2.763 RESID 162 (E): HA 4.585 4.585 4.378 0.207 RESID 162 (E): C 174.307 174.307 175.372 -1.065 RESID 162 (E): CA 56.258 56.258 57.057 -0.799 RESID 162 (E): CB 30.185 30.185 30.376 -0.191 RESID 162 (E): H 9.339 9.339 8.699 0.640 RESID 163 (A): N 126.191 126.191 127.601 -1.410 RESID 163 (A): HA 5.196 5.196 4.679 0.517 RESID 163 (A): C 176.359 176.359 176.643 -0.284 RESID 163 (A): CA 51.434 51.434 51.223 0.211 RESID 163 (A): CB 22.964 22.964 22.287 0.677 RESID 163 (A): H 8.341 8.341 8.413 -0.072 RESID 164 (R): N 118.570 118.570 120.243 -1.673 RESID 164 (R): HA 5.330 5.330 5.006 0.324 RESID 164 (R): CA 52.977 52.977 52.947 0.030 RESID 164 (R): CB 32.337 32.337 33.178 -0.841 RESID 164 (R): H 8.956 8.956 9.378 -0.422 RESID 165 (P): HA 4.448 4.448 4.163 0.285 RESID 165 (P): C 177.148 177.148 176.079 1.069 RESID 165 (P): CA 62.074 62.074 62.679 -0.605 RESID 165 (P): CB 32.019 32.019 32.340 -0.321 RESID 166 (L): N 121.725 121.725 121.284 0.441 RESID 166 (L): HA 4.042 4.042 4.257 -0.215 RESID 166 (L): C 177.113 177.113 176.300 0.813 RESID 166 (L): CA 55.705 55.705 53.987 1.718 RESID 166 (L): CB 41.671 41.671 41.304 0.367 RESID 166 (L): H 7.726 7.726 7.400 0.326 RESID 167 (A): N 122.489 122.489 121.658 0.831 RESID 167 (A): HA 4.352 4.352 4.357 -0.005 RESID 167 (A): C 176.119 176.119 176.733 -0.614 RESID 167 (A): CA 51.891 51.891 51.167 0.724 RESID 167 (A): CB 19.431 19.431 19.746 -0.315 RESID 167 (A): H 7.990 7.990 7.304 0.686 N HA C CA CB H RESID 120 (R): 3.536 0.108 -0.296 -1.010 0.406 -0.006 RESID 121 (Q): 3.629 -0.049 -0.194 -0.930 -0.429 -0.048 RESID 122 (I): 3.988 -0.232 1.010 -0.082 0.314 0.607 RESID 123 (V): -2.273 -0.275 0.475 0.320 -1.092 -0.103 RESID 124 (D): -1.214 -0.346 1.131 0.995 -2.026 -0.176 RESID 125 (A): 1.816 -0.295 1.214 0.931 -0.864 0.069 RESID 126 (Q): -0.733 -0.198 0.408 -0.225 -1.671 -0.341 RESID 127 (A): -3.611 -0.282 0.816 0.581 1.312 -0.433 RESID 128 (V): 4.268 -0.054 -1.532 0.145 -0.065 0.660 RESID 129 (C): -0.765 -0.594 ----- -0.819 4.556 0.403 RESID 130 (T): ----- -0.036 -1.079 0.870 0.812 ----- RESID 131 (R): 2.552 0.003 0.107 0.089 -0.054 0.832 RESID 132 (C): 4.831 0.119 2.484 0.839 2.965 0.402 RESID 133 (K): -1.973 -0.044 0.578 1.450 -0.799 -0.173 RESID 134 (E): 2.655 0.193 -1.122 0.239 0.472 0.114 RESID 135 (S): 3.953 0.008 0.248 1.847 0.139 0.379 RESID 136 (A): 1.329 -0.544 -0.973 0.317 0.466 0.202 RESID 137 (D): -3.340 0.048 0.697 1.210 6.602 -0.179 RESID 138 (F): -3.439 0.128 -0.334 -0.357 1.122 0.610 RESID 139 (W): -3.425 0.017 0.447 -0.370 -1.014 -0.307 RESID 140 (C): 1.225 0.108 1.408 -0.017 2.728 -0.112 RESID 141 (F): -0.555 -0.427 0.446 0.138 -0.281 0.071 RESID 142 (E): 3.213 0.116 1.441 0.785 -0.430 0.170 RESID 143 (C): 5.495 -0.248 1.304 3.295 2.313 1.101 RESID 144 (E): -0.213 -0.949 0.510 -0.278 -0.059 -0.406 RESID 145 (Q): 14.022 -0.020 1.066 0.631 1.533 -0.877 RESID 146 (L): -0.470 0.302 1.769 -1.194 1.137 -0.724 RESID 147 (L): -2.641 1.542 3.232 -0.000 0.829 -0.240 RESID 148 (C): 8.590 0.119 -0.609 1.910 1.498 1.224 RESID 149 (A): -1.344 1.323 0.620 0.863 0.070 0.826 RESID 150 (K): 1.919 0.199 2.150 0.119 0.302 -0.136 RESID 151 (C): 6.870 -0.184 1.937 2.322 4.266 1.960 RESID 152 (F): 0.624 0.095 -0.080 -0.962 0.777 0.490 RESID 153 (E): 1.424 -0.214 0.251 -0.163 -0.125 0.310 RESID 154 (A): -0.469 -0.340 -1.657 0.292 -0.576 -0.397 RESID 155 (H): -0.275 -0.264 -2.250 -0.212 -1.424 -0.498 RESID 156 (Q): -1.132 0.006 -0.795 -1.008 1.892 0.118 RESID 157 (W): -1.218 -0.518 1.532 1.937 -1.965 -0.173 RESID 158 (F): -5.943 0.064 0.999 1.197 0.207 -0.690 RESID 159 (L): 3.160 -0.130 1.507 0.112 0.387 0.157 RESID 160 (K): 0.973 -0.167 -0.018 -0.579 -1.419 -0.170 RESID 161 (H): 3.547 0.449 2.239 -1.848 6.469 0.303 RESID 162 (E): 2.763 0.207 -1.065 -0.799 -0.191 0.640 RESID 163 (A): -1.410 0.517 -0.284 0.211 0.677 -0.072 RESID 164 (R): -1.673 0.324 ----- 0.030 -0.841 -0.422 RESID 165 (P): ----- 0.285 1.069 -0.605 -0.321 ----- RESID 166 (L): 0.441 -0.215 0.813 1.718 0.367 0.326 RESID 167 (A): 0.831 -0.005 -0.614 0.724 -0.315 0.686 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 46 Average Difference: -1.077 +/- 3.571 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 49 Average Difference: 0.006 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 47 Average Difference: -0.445 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 49 Average Difference: -0.305 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.928 ppm Count: 49 Average Difference: -0.585 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 46 Average Difference: -0.130 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.784 -0.268 RESID 119 (S): C 174.373 174.373 174.314 0.059 RESID 119 (S): CA 58.252 58.252 57.859 0.393 RESID 119 (S): CB 63.971 63.971 64.036 -0.065 RESID 120 (R): N 122.929 122.929 124.766 -1.837 RESID 120 (R): HA 4.274 4.274 4.422 -0.148 RESID 120 (R): C 175.956 175.956 175.625 0.331 RESID 120 (R): CA 56.338 56.338 56.183 0.155 RESID 120 (R): CB 30.828 30.828 31.111 -0.283 RESID 120 (R): H 8.443 8.443 8.858 -0.415 RESID 121 (Q): N 122.311 122.311 120.865 1.446 RESID 121 (Q): HA 4.255 4.255 4.526 -0.271 RESID 121 (Q): C 175.601 175.601 174.127 1.474 RESID 121 (Q): CA 55.860 55.860 55.775 0.085 RESID 121 (Q): CB 29.407 29.407 27.742 1.665 RESID 121 (Q): H 8.402 8.402 8.799 -0.397 RESID 122 (I): N 122.800 122.800 116.834 5.966 RESID 122 (I): HA 4.087 4.087 4.610 -0.523 RESID 122 (I): C 176.028 176.028 174.527 1.501 RESID 122 (I): CA 60.997 60.997 59.669 1.328 RESID 122 (I): CB 38.487 38.487 39.520 -1.033 RESID 122 (I): H 8.134 8.134 7.571 0.563 RESID 123 (V): N 123.781 123.781 121.433 2.348 RESID 123 (V): HA 4.063 4.063 4.496 -0.433 RESID 123 (V): C 175.544 175.544 174.754 0.790 RESID 123 (V): CA 62.081 62.081 61.977 0.104 RESID 123 (V): CB 32.741 32.741 33.194 -0.453 RESID 123 (V): H 8.093 8.093 8.227 -0.134 RESID 124 (D): N 124.076 124.076 124.284 -0.208 RESID 124 (D): HA 4.539 4.539 4.821 -0.282 RESID 124 (D): C 175.736 175.736 174.689 1.047 RESID 124 (D): CA 54.182 54.182 53.007 1.175 RESID 124 (D): CB 41.273 41.273 43.093 -1.820 RESID 124 (D): H 8.218 8.218 8.360 -0.142 RESID 125 (A): N 124.017 124.017 121.308 2.709 RESID 125 (A): HA 4.228 4.228 4.507 -0.279 RESID 125 (A): C 177.525 177.525 176.552 0.973 RESID 125 (A): CA 52.807 52.807 52.280 0.527 RESID 125 (A): CB 19.142 19.142 19.556 -0.414 RESID 125 (A): H 8.180 8.180 8.198 -0.018 RESID 126 (Q): N 118.017 118.017 117.994 0.023 RESID 126 (Q): HA 4.275 4.275 4.389 -0.114 RESID 126 (Q): C 175.476 175.476 173.791 1.685 RESID 126 (Q): CA 55.585 55.585 55.456 0.128 RESID 126 (Q): CB 29.361 29.361 29.336 0.025 RESID 126 (Q): H 8.236 8.236 8.398 -0.162 RESID 127 (A): N 125.934 125.934 123.601 2.333 RESID 127 (A): HA 4.384 4.384 4.787 -0.403 RESID 127 (A): C 176.877 176.877 175.482 1.395 RESID 127 (A): CA 51.931 51.931 52.227 -0.296 RESID 127 (A): CB 19.383 19.383 20.325 -0.942 RESID 127 (A): H 8.190 8.190 8.354 -0.164 RESID 128 (V): N 119.245 119.245 117.469 1.776 RESID 128 (V): HA 4.534 4.534 4.527 0.007 RESID 128 (V): C 173.782 173.782 174.654 -0.872 RESID 128 (V): CA 59.740 59.740 60.089 -0.349 RESID 128 (V): CB 34.861 34.861 35.231 -0.370 RESID 128 (V): H 8.090 8.090 7.938 0.152 RESID 129 (C): N 124.764 124.764 124.942 -0.178 RESID 129 (C): HA 3.834 3.834 4.438 -0.604 RESID 129 (C): CA 59.306 59.306 60.150 -0.844 RESID 129 (C): CB 31.145 31.145 26.817 4.328 RESID 129 (C): H 9.321 9.321 8.960 0.361 RESID 130 (T): HA 4.057 4.057 4.122 -0.065 RESID 130 (T): C 174.475 174.475 175.405 -0.930 RESID 130 (T): CA 65.880 65.880 64.714 1.166 RESID 130 (T): CB 69.861 69.861 69.109 0.752 RESID 131 (R): N 121.766 121.766 118.791 2.975 RESID 131 (R): HA 4.227 4.227 4.300 -0.073 RESID 131 (R): C 177.105 177.105 176.834 0.271 RESID 131 (R): CA 58.600 58.600 58.018 0.582 RESID 131 (R): CB 30.268 30.268 30.238 0.030 RESID 131 (R): H 8.576 8.576 7.782 0.794 RESID 132 (C): N 118.032 118.032 113.755 4.277 RESID 132 (C): HA 4.902 4.902 4.794 0.108 RESID 132 (C): C 175.979 175.979 173.555 2.424 RESID 132 (C): CA 58.973 58.973 58.117 0.856 RESID 132 (C): CB 32.854 32.854 29.843 3.011 RESID 132 (C): H 8.114 8.114 7.698 0.416 RESID 133 (K): N 116.801 116.801 119.368 -2.567 RESID 133 (K): HA 4.144 4.144 4.120 0.024 RESID 133 (K): C 175.858 175.858 175.328 0.530 RESID 133 (K): CA 58.420 58.420 57.140 1.280 RESID 133 (K): CB 29.451 29.451 29.951 -0.500 RESID 133 (K): H 7.906 7.906 8.108 -0.202 RESID 134 (E): N 120.542 120.542 118.677 1.865 RESID 134 (E): HA 4.507 4.507 4.327 0.180 RESID 134 (E): C 175.591 175.591 176.606 -1.015 RESID 134 (E): CA 56.441 56.441 56.034 0.407 RESID 134 (E): CB 30.207 30.207 29.720 0.487 RESID 134 (E): H 8.320 8.320 8.285 0.035 RESID 135 (S): N 115.552 115.552 111.704 3.848 RESID 135 (S): HA 4.200 4.200 4.338 -0.138 RESID 135 (S): C 173.845 173.845 173.647 0.198 RESID 135 (S): CA 60.404 60.404 59.026 1.378 RESID 135 (S): CB 62.981 62.981 62.827 0.154 RESID 135 (S): H 8.743 8.743 8.158 0.585 RESID 136 (A): N 123.966 123.966 122.719 1.247 RESID 136 (A): HA 3.877 3.877 4.409 -0.532 RESID 136 (A): C 174.859 174.859 176.279 -1.420 RESID 136 (A): CA 51.948 51.948 51.991 -0.043 RESID 136 (A): CB 21.189 21.189 20.695 0.494 RESID 136 (A): H 8.010 8.010 7.799 0.211 RESID 137 (D): N 117.152 117.152 120.288 -3.136 RESID 137 (D): HA 4.874 4.874 4.776 0.098 RESID 137 (D): C 174.877 174.877 173.941 0.936 RESID 137 (D): CA 55.116 55.116 54.118 0.998 RESID 137 (D): CB 46.980 46.980 41.365 5.615 RESID 137 (D): H 8.258 8.258 8.457 -0.199 RESID 138 (F): N 118.430 118.430 122.789 -4.359 RESID 138 (F): HA 5.002 5.002 4.924 0.078 RESID 138 (F): C 173.297 173.297 173.575 -0.278 RESID 138 (F): CA 57.244 57.244 57.462 -0.218 RESID 138 (F): CB 44.932 44.932 43.785 1.147 RESID 138 (F): H 8.615 8.615 8.051 0.564 RESID 139 (W): N 121.157 121.157 124.823 -3.666 RESID 139 (W): HA 5.355 5.355 5.361 -0.006 RESID 139 (W): C 174.113 174.113 173.770 0.343 RESID 139 (W): CA 55.168 55.168 55.515 -0.347 RESID 139 (W): CB 33.026 33.026 34.030 -1.004 RESID 139 (W): H 9.008 9.008 9.305 -0.297 RESID 140 (C): N 126.488 126.488 125.344 1.144 RESID 140 (C): HA 4.653 4.653 4.508 0.145 RESID 140 (C): C 175.996 175.996 173.555 2.441 RESID 140 (C): CA 58.057 58.057 58.317 -0.260 RESID 140 (C): CB 29.985 29.985 27.982 2.003 RESID 140 (C): H 7.982 7.982 8.095 -0.113 RESID 141 (F): N 127.320 127.320 126.170 1.150 RESID 141 (F): HA 4.054 4.054 4.468 -0.414 RESID 141 (F): C 176.492 176.492 176.504 -0.012 RESID 141 (F): CA 60.989 60.989 61.000 -0.011 RESID 141 (F): CB 39.427 39.427 40.017 -0.590 RESID 141 (F): H 8.623 8.623 8.673 -0.050 RESID 142 (E): N 121.219 121.219 119.578 1.641 RESID 142 (E): HA 4.050 4.050 4.156 -0.106 RESID 142 (E): C 178.790 178.790 177.693 1.097 RESID 142 (E): CA 59.490 59.490 59.000 0.490 RESID 142 (E): CB 29.245 29.245 29.849 -0.604 RESID 142 (E): H 8.441 8.441 8.742 -0.301 RESID 143 (C): N 121.077 121.077 116.452 4.625 RESID 143 (C): HA 4.097 4.097 4.307 -0.210 RESID 143 (C): C 175.405 175.405 174.248 1.157 RESID 143 (C): CA 62.325 62.325 59.072 3.252 RESID 143 (C): CB 29.885 29.885 27.709 2.176 RESID 143 (C): H 9.125 9.125 7.912 1.213 RESID 144 (E): N 115.953 115.953 114.946 1.007 RESID 144 (E): HA 2.998 2.998 3.821 -0.823 RESID 144 (E): C 175.136 175.136 174.864 0.272 RESID 144 (E): CA 56.911 56.911 57.182 -0.272 RESID 144 (E): CB 26.645 26.645 26.518 0.127 RESID 144 (E): H 7.450 7.450 8.190 -0.740 RESID 145 (Q): N 127.950 127.950 113.437 14.513 RESID 145 (Q): HA 4.614 4.614 4.674 -0.060 RESID 145 (Q): C 174.620 174.620 173.403 1.217 RESID 145 (Q): CA 54.350 54.350 53.564 0.786 RESID 145 (Q): CB 33.406 33.406 32.107 1.299 RESID 145 (Q): H 6.087 6.087 6.916 -0.829 RESID 146 (L): N 123.287 123.287 123.669 -0.382 RESID 146 (L): HA 5.258 5.258 5.040 0.218 RESID 146 (L): C 177.273 177.273 175.332 1.941 RESID 146 (L): CA 53.666 53.666 54.978 -1.312 RESID 146 (L): CB 44.338 44.338 43.247 1.091 RESID 146 (L): H 8.176 8.176 8.888 -0.712 RESID 147 (L): N 121.234 121.234 124.054 -2.820 RESID 147 (L): HA 6.334 6.334 4.782 1.552 RESID 147 (L): C 178.354 178.354 175.117 3.237 RESID 147 (L): CA 53.639 53.639 53.582 0.057 RESID 147 (L): CB 48.304 48.304 47.423 0.881 RESID 147 (L): H 9.059 9.059 9.374 -0.315 RESID 148 (C): N 122.206 122.206 113.487 8.719 RESID 148 (C): HA 5.211 5.211 5.076 0.135 RESID 148 (C): C 175.118 175.118 175.539 -0.421 RESID 148 (C): CA 58.640 58.640 56.825 1.815 RESID 148 (C): CB 32.059 32.059 30.546 1.513 RESID 148 (C): H 9.582 9.582 8.353 1.229 RESID 149 (A): N 122.507 122.507 123.853 -1.346 RESID 149 (A): HA 4.370 4.370 2.965 1.405 RESID 149 (A): C 179.847 179.847 179.197 0.650 RESID 149 (A): CA 56.405 56.405 55.491 0.914 RESID 149 (A): CB 18.503 18.503 18.417 0.086 RESID 149 (A): H 9.776 9.776 8.947 0.829 RESID 150 (K): N 119.596 119.596 117.669 1.927 RESID 150 (K): HA 4.266 4.266 4.073 0.193 RESID 150 (K): C 180.569 180.569 178.396 2.173 RESID 150 (K): CA 59.821 59.821 59.674 0.147 RESID 150 (K): CB 32.569 32.569 32.252 0.317 RESID 150 (K): H 8.171 8.171 8.293 -0.122 RESID 151 (C): N 126.383 126.383 119.546 6.837 RESID 151 (C): HA 4.079 4.079 4.294 -0.215 RESID 151 (C): C 178.531 178.531 176.602 1.929 RESID 151 (C): CA 65.292 65.292 63.021 2.271 RESID 151 (C): CB 30.203 30.203 25.948 4.255 RESID 151 (C): H 9.489 9.489 7.511 1.978 RESID 152 (F): N 121.096 121.096 120.538 0.558 RESID 152 (F): HA 4.065 4.065 3.963 0.102 RESID 152 (F): C 176.966 176.966 177.082 -0.116 RESID 152 (F): CA 61.296 61.296 61.987 -0.691 RESID 152 (F): CB 39.361 39.361 38.596 0.765 RESID 152 (F): H 9.550 9.550 9.010 0.540 RESID 153 (E): N 119.748 119.748 118.247 1.501 RESID 153 (E): HA 3.740 3.740 3.966 -0.226 RESID 153 (E): C 179.160 179.160 179.167 -0.007 RESID 153 (E): CA 59.640 59.640 59.846 -0.206 RESID 153 (E): CB 29.344 29.344 29.454 -0.110 RESID 153 (E): H 7.999 7.999 7.659 0.340 RESID 154 (A): N 120.137 120.137 121.846 -1.709 RESID 154 (A): HA 3.911 3.911 4.240 -0.329 RESID 154 (A): C 178.305 178.305 180.348 -2.043 RESID 154 (A): CA 54.946 54.946 55.063 -0.117 RESID 154 (A): CB 17.858 17.858 18.309 -0.451 RESID 154 (A): H 7.151 7.151 7.595 -0.444 RESID 155 (H): N 119.326 119.326 118.706 0.620 RESID 155 (H): HA 4.067 4.067 4.299 -0.232 RESID 155 (H): C 175.549 175.549 176.919 -1.370 RESID 155 (H): CA 59.746 59.746 59.485 0.261 RESID 155 (H): CB 28.308 28.308 29.740 -1.432 RESID 155 (H): H 8.275 8.275 8.861 -0.586 RESID 156 (Q): N 115.126 115.126 113.984 1.142 RESID 156 (Q): HA 3.852 3.852 4.301 -0.449 RESID 156 (Q): C 176.924 176.924 175.514 1.410 RESID 156 (Q): CA 56.545 56.545 55.023 1.522 RESID 156 (Q): CB 29.457 29.457 28.398 1.059 RESID 156 (Q): H 8.086 8.086 7.650 0.436 RESID 157 (W): N 118.772 118.772 121.558 -2.786 RESID 157 (W): HA 4.078 4.078 4.665 -0.587 RESID 157 (W): C 177.467 177.467 175.824 1.643 RESID 157 (W): CA 59.400 59.400 58.351 1.049 RESID 157 (W): CB 28.735 28.735 31.302 -2.567 RESID 157 (W): H 7.357 7.357 8.116 -0.759 RESID 158 (F): N 113.629 113.629 119.176 -5.547 RESID 158 (F): HA 4.308 4.308 4.076 0.232 RESID 158 (F): C 175.240 175.240 174.243 0.997 RESID 158 (F): CA 60.343 60.343 58.686 1.657 RESID 158 (F): CB 40.687 40.687 39.628 1.059 RESID 158 (F): H 7.467 7.467 8.064 -0.597 RESID 159 (L): N 118.844 118.844 117.850 0.994 RESID 159 (L): HA 4.197 4.197 4.265 -0.068 RESID 159 (L): C 175.720 175.720 174.189 1.531 RESID 159 (L): CA 53.597 53.597 53.690 -0.093 RESID 159 (L): CB 44.008 44.008 44.973 -0.965 RESID 159 (L): H 7.829 7.829 7.248 0.581 RESID 160 (K): N 120.779 120.779 121.381 -0.602 RESID 160 (K): HA 4.260 4.260 4.302 -0.042 RESID 160 (K): C 175.019 175.019 175.169 -0.150 RESID 160 (K): CA 55.074 55.074 55.592 -0.518 RESID 160 (K): CB 30.820 30.820 32.379 -1.559 RESID 160 (K): H 7.998 7.998 8.287 -0.289 RESID 161 (H): N 122.492 122.492 120.575 1.917 RESID 161 (H): HA 5.136 5.136 4.716 0.420 RESID 161 (H): C 175.562 175.562 173.381 2.181 RESID 161 (H): CA 52.168 52.168 54.016 -1.848 RESID 161 (H): CB 37.776 37.776 31.023 6.753 RESID 161 (H): H 8.329 8.329 7.990 0.339 RESID 162 (E): N 123.147 123.147 120.467 2.680 RESID 162 (E): HA 4.585 4.585 4.352 0.233 RESID 162 (E): C 174.307 174.307 175.380 -1.073 RESID 162 (E): CA 56.258 56.258 56.912 -0.654 RESID 162 (E): CB 30.185 30.185 30.199 -0.014 RESID 162 (E): H 9.339 9.339 8.706 0.633 RESID 163 (A): N 126.191 126.191 127.635 -1.444 RESID 163 (A): HA 5.196 5.196 4.709 0.487 RESID 163 (A): C 176.359 176.359 176.491 -0.132 RESID 163 (A): CA 51.434 51.434 51.335 0.099 RESID 163 (A): CB 22.964 22.964 22.395 0.569 RESID 163 (A): H 8.341 8.341 8.310 0.031 RESID 164 (R): N 118.570 118.570 120.199 -1.629 RESID 164 (R): HA 5.330 5.330 5.024 0.306 RESID 164 (R): CA 52.977 52.977 52.893 0.084 RESID 164 (R): CB 32.337 32.337 33.150 -0.813 RESID 164 (R): H 8.956 8.956 9.405 -0.449 RESID 165 (P): HA 4.448 4.448 4.290 0.158 RESID 165 (P): C 177.148 177.148 176.045 1.103 RESID 165 (P): CA 62.074 62.074 62.580 -0.505 RESID 165 (P): CB 32.019 32.019 32.159 -0.140 RESID 166 (L): N 121.725 121.725 120.082 1.643 RESID 166 (L): HA 4.042 4.042 4.284 -0.242 RESID 166 (L): C 177.113 177.113 175.943 1.170 RESID 166 (L): CA 55.705 55.705 54.096 1.609 RESID 166 (L): CB 41.671 41.671 41.213 0.458 RESID 166 (L): H 7.726 7.726 7.553 0.173 RESID 167 (A): N 122.489 122.489 120.388 2.101 RESID 167 (A): HA 4.352 4.352 4.383 -0.031 RESID 167 (A): C 176.119 176.119 177.054 -0.935 RESID 167 (A): CA 51.891 51.891 50.998 0.893 RESID 167 (A): CB 19.431 19.431 20.148 -0.716 RESID 167 (A): H 7.990 7.990 7.169 0.821 N HA C CA CB H RESID 120 (R): -1.837 -0.148 0.331 0.155 -0.283 -0.415 RESID 121 (Q): 1.446 -0.271 1.474 0.085 1.665 -0.397 RESID 122 (I): 5.966 -0.523 1.501 1.328 -1.033 0.563 RESID 123 (V): 2.348 -0.433 0.790 0.104 -0.453 -0.134 RESID 124 (D): -0.208 -0.282 1.047 1.175 -1.820 -0.142 RESID 125 (A): 2.709 -0.279 0.973 0.527 -0.414 -0.018 RESID 126 (Q): 0.023 -0.114 1.685 0.128 0.025 -0.162 RESID 127 (A): 2.333 -0.403 1.395 -0.296 -0.942 -0.164 RESID 128 (V): 1.776 0.007 -0.872 -0.349 -0.370 0.152 RESID 129 (C): -0.178 -0.604 ----- -0.844 4.328 0.361 RESID 130 (T): ----- -0.065 -0.930 1.166 0.752 ----- RESID 131 (R): 2.975 -0.073 0.271 0.582 0.030 0.794 RESID 132 (C): 4.277 0.108 2.424 0.856 3.011 0.416 RESID 133 (K): -2.567 0.024 0.530 1.280 -0.500 -0.202 RESID 134 (E): 1.865 0.180 -1.015 0.407 0.487 0.035 RESID 135 (S): 3.848 -0.138 0.198 1.378 0.154 0.585 RESID 136 (A): 1.247 -0.532 -1.420 -0.043 0.494 0.211 RESID 137 (D): -3.136 0.098 0.936 0.998 5.615 -0.199 RESID 138 (F): -4.359 0.078 -0.278 -0.218 1.147 0.564 RESID 139 (W): -3.666 -0.006 0.343 -0.347 -1.004 -0.297 RESID 140 (C): 1.144 0.145 2.441 -0.260 2.003 -0.113 RESID 141 (F): 1.150 -0.414 -0.012 -0.011 -0.590 -0.050 RESID 142 (E): 1.641 -0.106 1.097 0.490 -0.604 -0.301 RESID 143 (C): 4.625 -0.210 1.157 3.252 2.176 1.213 RESID 144 (E): 1.007 -0.823 0.272 -0.272 0.127 -0.740 RESID 145 (Q): 14.513 -0.060 1.217 0.786 1.299 -0.829 RESID 146 (L): -0.382 0.218 1.941 -1.312 1.091 -0.712 RESID 147 (L): -2.820 1.552 3.237 0.057 0.881 -0.315 RESID 148 (C): 8.719 0.135 -0.421 1.815 1.513 1.229 RESID 149 (A): -1.346 1.405 0.650 0.914 0.086 0.829 RESID 150 (K): 1.927 0.193 2.173 0.147 0.317 -0.122 RESID 151 (C): 6.837 -0.215 1.929 2.271 4.255 1.978 RESID 152 (F): 0.558 0.102 -0.116 -0.691 0.765 0.540 RESID 153 (E): 1.501 -0.226 -0.007 -0.206 -0.110 0.340 RESID 154 (A): -1.709 -0.329 -2.043 -0.117 -0.451 -0.444 RESID 155 (H): 0.620 -0.232 -1.370 0.261 -1.432 -0.586 RESID 156 (Q): 1.142 -0.449 1.410 1.522 1.059 0.436 RESID 157 (W): -2.786 -0.587 1.643 1.049 -2.567 -0.759 RESID 158 (F): -5.547 0.232 0.997 1.657 1.059 -0.597 RESID 159 (L): 0.994 -0.068 1.531 -0.093 -0.965 0.581 RESID 160 (K): -0.602 -0.042 -0.150 -0.518 -1.559 -0.289 RESID 161 (H): 1.917 0.420 2.181 -1.848 6.753 0.339 RESID 162 (E): 2.680 0.233 -1.073 -0.654 -0.014 0.633 RESID 163 (A): -1.444 0.487 -0.132 0.099 0.569 0.031 RESID 164 (R): -1.629 0.306 ----- 0.084 -0.813 -0.449 RESID 165 (P): ----- 0.158 1.103 -0.505 -0.140 ----- RESID 166 (L): 1.643 -0.242 1.170 1.609 0.458 0.173 RESID 167 (A): 2.101 -0.031 -0.935 0.893 -0.716 0.821 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 46 Average Difference: -1.116 +/- 3.482 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 49 Average Difference: 0.043 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 47 Average Difference: -0.624 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 49 Average Difference: -0.385 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.849 ppm Count: 49 Average Difference: -0.516 +/- 1.795 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 46 Average Difference: -0.095 +/- 0.589 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.742 -0.226 RESID 119 (S): C 174.373 174.373 174.389 -0.016 RESID 119 (S): CA 58.252 58.252 58.200 0.052 RESID 119 (S): CB 63.971 63.971 63.308 0.663 RESID 120 (R): N 122.929 122.929 124.820 -1.891 RESID 120 (R): HA 4.274 4.274 4.691 -0.417 RESID 120 (R): C 175.956 175.956 174.980 0.976 RESID 120 (R): CA 56.338 56.338 55.718 0.620 RESID 120 (R): CB 30.828 30.828 31.484 -0.656 RESID 120 (R): H 8.443 8.443 8.675 -0.232 RESID 121 (Q): N 122.311 122.311 118.677 3.634 RESID 121 (Q): HA 4.255 4.255 4.581 -0.326 RESID 121 (Q): C 175.601 175.601 174.304 1.297 RESID 121 (Q): CA 55.860 55.860 55.565 0.295 RESID 121 (Q): CB 29.407 29.407 28.376 1.031 RESID 121 (Q): H 8.402 8.402 8.503 -0.101 RESID 122 (I): N 122.800 122.800 117.409 5.391 RESID 122 (I): HA 4.087 4.087 4.716 -0.629 RESID 122 (I): C 176.028 176.028 174.638 1.390 RESID 122 (I): CA 60.997 60.997 60.599 0.399 RESID 122 (I): CB 38.487 38.487 39.327 -0.840 RESID 122 (I): H 8.134 8.134 7.743 0.391 RESID 123 (V): N 123.781 123.781 125.559 -1.778 RESID 123 (V): HA 4.063 4.063 4.269 -0.206 RESID 123 (V): C 175.544 175.544 174.946 0.598 RESID 123 (V): CA 62.081 62.081 60.650 1.431 RESID 123 (V): CB 32.741 32.741 34.488 -1.747 RESID 123 (V): H 8.093 8.093 8.163 -0.070 RESID 124 (D): N 124.076 124.076 123.628 0.448 RESID 124 (D): HA 4.539 4.539 4.572 -0.032 RESID 124 (D): C 175.736 175.736 174.999 0.737 RESID 124 (D): CA 54.182 54.182 53.944 0.238 RESID 124 (D): CB 41.273 41.273 41.515 -0.242 RESID 124 (D): H 8.218 8.218 8.230 -0.012 RESID 125 (A): N 124.017 124.017 120.716 3.301 RESID 125 (A): HA 4.228 4.228 4.446 -0.218 RESID 125 (A): C 177.525 177.525 176.642 0.883 RESID 125 (A): CA 52.807 52.807 51.960 0.847 RESID 125 (A): CB 19.142 19.142 19.844 -0.702 RESID 125 (A): H 8.180 8.180 8.253 -0.073 RESID 126 (Q): N 118.017 118.017 119.729 -1.712 RESID 126 (Q): HA 4.275 4.275 4.433 -0.158 RESID 126 (Q): C 175.476 175.476 174.180 1.296 RESID 126 (Q): CA 55.585 55.585 54.749 0.836 RESID 126 (Q): CB 29.361 29.361 29.861 -0.500 RESID 126 (Q): H 8.236 8.236 8.371 -0.135 RESID 127 (A): N 125.934 125.934 124.437 1.497 RESID 127 (A): HA 4.384 4.384 4.699 -0.315 RESID 127 (A): C 176.877 176.877 176.296 0.581 RESID 127 (A): CA 51.931 51.931 51.485 0.446 RESID 127 (A): CB 19.383 19.383 18.748 0.635 RESID 127 (A): H 8.190 8.190 8.377 -0.187 RESID 128 (V): N 119.245 119.245 117.191 2.054 RESID 128 (V): HA 4.534 4.534 4.524 0.010 RESID 128 (V): C 173.782 173.782 174.709 -0.927 RESID 128 (V): CA 59.740 59.740 60.001 -0.261 RESID 128 (V): CB 34.861 34.861 35.477 -0.616 RESID 128 (V): H 8.090 8.090 8.090 0.000 RESID 129 (C): N 124.764 124.764 124.572 0.192 RESID 129 (C): HA 3.834 3.834 4.435 -0.601 RESID 129 (C): CA 59.306 59.306 60.273 -0.967 RESID 129 (C): CB 31.145 31.145 27.050 4.095 RESID 129 (C): H 9.321 9.321 8.872 0.449 RESID 130 (T): HA 4.057 4.057 4.180 -0.123 RESID 130 (T): C 174.475 174.475 175.484 -1.009 RESID 130 (T): CA 65.880 65.880 64.157 1.722 RESID 130 (T): CB 69.861 69.861 68.983 0.879 RESID 131 (R): N 121.766 121.766 119.280 2.486 RESID 131 (R): HA 4.227 4.227 4.309 -0.082 RESID 131 (R): C 177.105 177.105 177.114 -0.009 RESID 131 (R): CA 58.600 58.600 58.279 0.321 RESID 131 (R): CB 30.268 30.268 30.331 -0.062 RESID 131 (R): H 8.576 8.576 7.756 0.820 RESID 132 (C): N 118.032 118.032 113.639 4.393 RESID 132 (C): HA 4.902 4.902 4.799 0.103 RESID 132 (C): C 175.979 175.979 173.516 2.463 RESID 132 (C): CA 58.973 58.973 58.036 0.937 RESID 132 (C): CB 32.854 32.854 29.785 3.070 RESID 132 (C): H 8.114 8.114 7.698 0.416 RESID 133 (K): N 116.801 116.801 119.570 -2.769 RESID 133 (K): HA 4.144 4.144 4.218 -0.074 RESID 133 (K): C 175.858 175.858 175.376 0.482 RESID 133 (K): CA 58.420 58.420 57.180 1.240 RESID 133 (K): CB 29.451 29.451 30.014 -0.563 RESID 133 (K): H 7.906 7.906 8.112 -0.206 RESID 134 (E): N 120.542 120.542 118.145 2.397 RESID 134 (E): HA 4.507 4.507 4.340 0.167 RESID 134 (E): C 175.591 175.591 176.475 -0.884 RESID 134 (E): CA 56.441 56.441 55.823 0.618 RESID 134 (E): CB 30.207 30.207 29.678 0.529 RESID 134 (E): H 8.320 8.320 8.283 0.037 RESID 135 (S): N 115.552 115.552 112.129 3.423 RESID 135 (S): HA 4.200 4.200 4.213 -0.013 RESID 135 (S): C 173.845 173.845 173.518 0.327 RESID 135 (S): CA 60.404 60.404 59.047 1.357 RESID 135 (S): CB 62.981 62.981 62.176 0.805 RESID 135 (S): H 8.743 8.743 8.250 0.493 RESID 136 (A): N 123.966 123.966 121.618 2.348 RESID 136 (A): HA 3.877 3.877 4.390 -0.513 RESID 136 (A): C 174.859 174.859 176.129 -1.270 RESID 136 (A): CA 51.948 51.948 51.604 0.344 RESID 136 (A): CB 21.189 21.189 20.766 0.423 RESID 136 (A): H 8.010 8.010 7.918 0.092 RESID 137 (D): N 117.152 117.152 120.159 -3.007 RESID 137 (D): HA 4.874 4.874 4.773 0.101 RESID 137 (D): C 174.877 174.877 174.092 0.785 RESID 137 (D): CA 55.116 55.116 54.100 1.016 RESID 137 (D): CB 46.980 46.980 41.090 5.890 RESID 137 (D): H 8.258 8.258 8.410 -0.152 RESID 138 (F): N 118.430 118.430 122.657 -4.227 RESID 138 (F): HA 5.002 5.002 4.929 0.073 RESID 138 (F): C 173.297 173.297 173.561 -0.264 RESID 138 (F): CA 57.244 57.244 57.548 -0.304 RESID 138 (F): CB 44.932 44.932 43.706 1.226 RESID 138 (F): H 8.615 8.615 8.113 0.502 RESID 139 (W): N 121.157 121.157 124.765 -3.608 RESID 139 (W): HA 5.355 5.355 5.374 -0.019 RESID 139 (W): C 174.113 174.113 173.737 0.376 RESID 139 (W): CA 55.168 55.168 55.393 -0.225 RESID 139 (W): CB 33.026 33.026 34.042 -1.016 RESID 139 (W): H 9.008 9.008 9.485 -0.477 RESID 140 (C): N 126.488 126.488 125.315 1.173 RESID 140 (C): HA 4.653 4.653 4.551 0.102 RESID 140 (C): C 175.996 175.996 174.601 1.395 RESID 140 (C): CA 58.057 58.057 57.931 0.126 RESID 140 (C): CB 29.985 29.985 27.100 2.885 RESID 140 (C): H 7.982 7.982 8.247 -0.265 RESID 141 (F): N 127.320 127.320 127.902 -0.582 RESID 141 (F): HA 4.054 4.054 4.485 -0.431 RESID 141 (F): C 176.492 176.492 176.281 0.211 RESID 141 (F): CA 60.989 60.989 60.172 0.817 RESID 141 (F): CB 39.427 39.427 39.591 -0.164 RESID 141 (F): H 8.623 8.623 8.827 -0.204 RESID 142 (E): N 121.219 121.219 119.109 2.110 RESID 142 (E): HA 4.050 4.050 3.939 0.111 RESID 142 (E): C 178.790 178.790 177.347 1.443 RESID 142 (E): CA 59.490 59.490 58.919 0.572 RESID 142 (E): CB 29.245 29.245 29.680 -0.435 RESID 142 (E): H 8.441 8.441 8.426 0.015 RESID 143 (C): N 121.077 121.077 116.027 5.050 RESID 143 (C): HA 4.097 4.097 4.336 -0.239 RESID 143 (C): C 175.405 175.405 174.302 1.103 RESID 143 (C): CA 62.325 62.325 59.052 3.273 RESID 143 (C): CB 29.885 29.885 27.416 2.469 RESID 143 (C): H 9.125 9.125 7.751 1.374 RESID 144 (E): N 115.953 115.953 116.013 -0.060 RESID 144 (E): HA 2.998 2.998 3.927 -0.929 RESID 144 (E): C 175.136 175.136 174.860 0.276 RESID 144 (E): CA 56.911 56.911 57.011 -0.100 RESID 144 (E): CB 26.645 26.645 26.267 0.378 RESID 144 (E): H 7.450 7.450 8.012 -0.562 RESID 145 (Q): N 127.950 127.950 113.769 14.181 RESID 145 (Q): HA 4.614 4.614 4.755 -0.141 RESID 145 (Q): C 174.620 174.620 173.351 1.269 RESID 145 (Q): CA 54.350 54.350 53.639 0.711 RESID 145 (Q): CB 33.406 33.406 32.309 1.097 RESID 145 (Q): H 6.087 6.087 7.005 -0.918 RESID 146 (L): N 123.287 123.287 122.861 0.426 RESID 146 (L): HA 5.258 5.258 5.121 0.137 RESID 146 (L): C 177.273 177.273 175.257 2.016 RESID 146 (L): CA 53.666 53.666 54.490 -0.824 RESID 146 (L): CB 44.338 44.338 43.777 0.561 RESID 146 (L): H 8.176 8.176 8.820 -0.644 RESID 147 (L): N 121.234 121.234 123.917 -2.683 RESID 147 (L): HA 6.334 6.334 4.800 1.534 RESID 147 (L): C 178.354 178.354 175.152 3.202 RESID 147 (L): CA 53.639 53.639 53.593 0.046 RESID 147 (L): CB 48.304 48.304 47.441 0.863 RESID 147 (L): H 9.059 9.059 9.378 -0.319 RESID 148 (C): N 122.206 122.206 113.567 8.639 RESID 148 (C): HA 5.211 5.211 5.090 0.121 RESID 148 (C): C 175.118 175.118 175.528 -0.410 RESID 148 (C): CA 58.640 58.640 56.856 1.784 RESID 148 (C): CB 32.059 32.059 30.517 1.542 RESID 148 (C): H 9.582 9.582 8.380 1.202 RESID 149 (A): N 122.507 122.507 123.594 -1.087 RESID 149 (A): HA 4.370 4.370 3.058 1.312 RESID 149 (A): C 179.847 179.847 179.256 0.591 RESID 149 (A): CA 56.405 56.405 55.510 0.895 RESID 149 (A): CB 18.503 18.503 18.411 0.092 RESID 149 (A): H 9.776 9.776 8.934 0.842 RESID 150 (K): N 119.596 119.596 118.125 1.471 RESID 150 (K): HA 4.266 4.266 4.172 0.094 RESID 150 (K): C 180.569 180.569 178.580 1.989 RESID 150 (K): CA 59.821 59.821 59.127 0.695 RESID 150 (K): CB 32.569 32.569 32.220 0.349 RESID 150 (K): H 8.171 8.171 8.353 -0.182 RESID 151 (C): N 126.383 126.383 119.590 6.793 RESID 151 (C): HA 4.079 4.079 4.281 -0.202 RESID 151 (C): C 178.531 178.531 176.596 1.935 RESID 151 (C): CA 65.292 65.292 63.034 2.258 RESID 151 (C): CB 30.203 30.203 25.945 4.258 RESID 151 (C): H 9.489 9.489 7.518 1.971 RESID 152 (F): N 121.096 121.096 120.487 0.609 RESID 152 (F): HA 4.065 4.065 3.976 0.089 RESID 152 (F): C 176.966 176.966 177.103 -0.137 RESID 152 (F): CA 61.296 61.296 61.975 -0.679 RESID 152 (F): CB 39.361 39.361 38.630 0.731 RESID 152 (F): H 9.550 9.550 9.006 0.544 RESID 153 (E): N 119.748 119.748 118.252 1.496 RESID 153 (E): HA 3.740 3.740 3.981 -0.241 RESID 153 (E): C 179.160 179.160 179.228 -0.068 RESID 153 (E): CA 59.640 59.640 59.617 0.023 RESID 153 (E): CB 29.344 29.344 29.295 0.049 RESID 153 (E): H 7.999 7.999 7.669 0.330 RESID 154 (A): N 120.137 120.137 122.030 -1.893 RESID 154 (A): HA 3.911 3.911 4.170 -0.259 RESID 154 (A): C 178.305 178.305 180.374 -2.069 RESID 154 (A): CA 54.946 54.946 55.036 -0.090 RESID 154 (A): CB 17.858 17.858 18.300 -0.442 RESID 154 (A): H 7.151 7.151 7.576 -0.425 RESID 155 (H): N 119.326 119.326 118.712 0.614 RESID 155 (H): HA 4.067 4.067 4.312 -0.245 RESID 155 (H): C 175.549 175.549 176.904 -1.355 RESID 155 (H): CA 59.746 59.746 59.415 0.331 RESID 155 (H): CB 28.308 28.308 29.745 -1.437 RESID 155 (H): H 8.275 8.275 8.859 -0.584 RESID 156 (Q): N 115.126 115.126 114.008 1.118 RESID 156 (Q): HA 3.852 3.852 4.281 -0.429 RESID 156 (Q): C 176.924 176.924 175.521 1.403 RESID 156 (Q): CA 56.545 56.545 54.982 1.563 RESID 156 (Q): CB 29.457 29.457 28.411 1.046 RESID 156 (Q): H 8.086 8.086 7.661 0.425 RESID 157 (W): N 118.772 118.772 121.637 -2.865 RESID 157 (W): HA 4.078 4.078 4.672 -0.594 RESID 157 (W): C 177.467 177.467 175.807 1.660 RESID 157 (W): CA 59.400 59.400 58.478 0.922 RESID 157 (W): CB 28.735 28.735 31.364 -2.629 RESID 157 (W): H 7.357 7.357 8.128 -0.771 RESID 158 (F): N 113.629 113.629 119.078 -5.449 RESID 158 (F): HA 4.308 4.308 4.280 0.028 RESID 158 (F): C 175.240 175.240 174.704 0.536 RESID 158 (F): CA 60.343 60.343 58.776 1.567 RESID 158 (F): CB 40.687 40.687 39.636 1.051 RESID 158 (F): H 7.467 7.467 8.172 -0.705 RESID 159 (L): N 118.844 118.844 119.275 -0.431 RESID 159 (L): HA 4.197 4.197 4.324 -0.127 RESID 159 (L): C 175.720 175.720 174.054 1.666 RESID 159 (L): CA 53.597 53.597 53.636 -0.040 RESID 159 (L): CB 44.008 44.008 44.960 -0.952 RESID 159 (L): H 7.829 7.829 7.327 0.502 RESID 160 (K): N 120.779 120.779 121.219 -0.440 RESID 160 (K): HA 4.260 4.260 4.310 -0.050 RESID 160 (K): C 175.019 175.019 175.167 -0.148 RESID 160 (K): CA 55.074 55.074 55.597 -0.523 RESID 160 (K): CB 30.820 30.820 32.374 -1.554 RESID 160 (K): H 7.998 7.998 8.289 -0.291 RESID 161 (H): N 122.492 122.492 120.509 1.983 RESID 161 (H): HA 5.136 5.136 4.710 0.426 RESID 161 (H): C 175.562 175.562 173.385 2.177 RESID 161 (H): CA 52.168 52.168 54.005 -1.837 RESID 161 (H): CB 37.776 37.776 31.042 6.734 RESID 161 (H): H 8.329 8.329 7.965 0.364 RESID 162 (E): N 123.147 123.147 120.471 2.676 RESID 162 (E): HA 4.585 4.585 4.379 0.206 RESID 162 (E): C 174.307 174.307 175.476 -1.169 RESID 162 (E): CA 56.258 56.258 56.841 -0.583 RESID 162 (E): CB 30.185 30.185 30.224 -0.039 RESID 162 (E): H 9.339 9.339 8.687 0.652 RESID 163 (A): N 126.191 126.191 127.637 -1.446 RESID 163 (A): HA 5.196 5.196 4.693 0.503 RESID 163 (A): C 176.359 176.359 176.720 -0.361 RESID 163 (A): CA 51.434 51.434 51.137 0.297 RESID 163 (A): CB 22.964 22.964 22.285 0.679 RESID 163 (A): H 8.341 8.341 8.365 -0.024 RESID 164 (R): N 118.570 118.570 120.133 -1.563 RESID 164 (R): HA 5.330 5.330 4.995 0.335 RESID 164 (R): CA 52.977 52.977 52.930 0.047 RESID 164 (R): CB 32.337 32.337 33.025 -0.688 RESID 164 (R): H 8.956 8.956 9.442 -0.486 RESID 165 (P): HA 4.448 4.448 4.210 0.238 RESID 165 (P): C 177.148 177.148 176.090 1.058 RESID 165 (P): CA 62.074 62.074 62.738 -0.664 RESID 165 (P): CB 32.019 32.019 32.352 -0.333 RESID 166 (L): N 121.725 121.725 121.418 0.307 RESID 166 (L): HA 4.042 4.042 4.250 -0.208 RESID 166 (L): C 177.113 177.113 176.350 0.763 RESID 166 (L): CA 55.705 55.705 54.105 1.600 RESID 166 (L): CB 41.671 41.671 41.364 0.307 RESID 166 (L): H 7.726 7.726 7.434 0.292 RESID 167 (A): N 122.489 122.489 121.100 1.389 RESID 167 (A): HA 4.352 4.352 4.392 -0.040 RESID 167 (A): C 176.119 176.119 177.084 -0.965 RESID 167 (A): CA 51.891 51.891 51.029 0.862 RESID 167 (A): CB 19.431 19.431 20.114 -0.683 RESID 167 (A): H 7.990 7.990 7.222 0.768 N HA C CA CB H RESID 120 (R): -1.891 -0.417 0.976 0.620 -0.656 -0.232 RESID 121 (Q): 3.634 -0.326 1.297 0.295 1.031 -0.101 RESID 122 (I): 5.391 -0.629 1.390 0.399 -0.840 0.391 RESID 123 (V): -1.778 -0.206 0.598 1.431 -1.747 -0.070 RESID 124 (D): 0.448 -0.032 0.737 0.238 -0.242 -0.012 RESID 125 (A): 3.301 -0.218 0.883 0.847 -0.702 -0.073 RESID 126 (Q): -1.712 -0.158 1.296 0.836 -0.500 -0.135 RESID 127 (A): 1.497 -0.315 0.581 0.446 0.635 -0.187 RESID 128 (V): 2.054 0.010 -0.927 -0.261 -0.616 0.000 RESID 129 (C): 0.192 -0.601 ----- -0.967 4.095 0.449 RESID 130 (T): ----- -0.123 -1.009 1.722 0.879 ----- RESID 131 (R): 2.486 -0.082 -0.009 0.321 -0.062 0.820 RESID 132 (C): 4.393 0.103 2.463 0.937 3.070 0.416 RESID 133 (K): -2.769 -0.074 0.482 1.240 -0.563 -0.206 RESID 134 (E): 2.397 0.167 -0.884 0.618 0.529 0.037 RESID 135 (S): 3.423 -0.013 0.327 1.357 0.805 0.493 RESID 136 (A): 2.348 -0.513 -1.270 0.344 0.423 0.092 RESID 137 (D): -3.007 0.101 0.785 1.016 5.890 -0.152 RESID 138 (F): -4.227 0.073 -0.264 -0.304 1.226 0.502 RESID 139 (W): -3.608 -0.019 0.376 -0.225 -1.016 -0.477 RESID 140 (C): 1.173 0.102 1.395 0.126 2.885 -0.265 RESID 141 (F): -0.582 -0.431 0.211 0.817 -0.164 -0.204 RESID 142 (E): 2.110 0.111 1.443 0.572 -0.435 0.015 RESID 143 (C): 5.050 -0.239 1.103 3.273 2.469 1.374 RESID 144 (E): -0.060 -0.929 0.276 -0.100 0.378 -0.562 RESID 145 (Q): 14.181 -0.141 1.269 0.711 1.097 -0.918 RESID 146 (L): 0.426 0.137 2.016 -0.824 0.561 -0.644 RESID 147 (L): -2.683 1.534 3.202 0.046 0.863 -0.319 RESID 148 (C): 8.639 0.121 -0.410 1.784 1.542 1.202 RESID 149 (A): -1.087 1.312 0.591 0.895 0.092 0.842 RESID 150 (K): 1.471 0.094 1.989 0.695 0.349 -0.182 RESID 151 (C): 6.793 -0.202 1.935 2.258 4.258 1.971 RESID 152 (F): 0.609 0.089 -0.137 -0.679 0.731 0.544 RESID 153 (E): 1.496 -0.241 -0.068 0.023 0.049 0.330 RESID 154 (A): -1.893 -0.259 -2.069 -0.090 -0.442 -0.425 RESID 155 (H): 0.614 -0.245 -1.355 0.331 -1.437 -0.584 RESID 156 (Q): 1.118 -0.429 1.403 1.563 1.046 0.425 RESID 157 (W): -2.865 -0.594 1.660 0.922 -2.629 -0.771 RESID 158 (F): -5.449 0.028 0.536 1.567 1.051 -0.705 RESID 159 (L): -0.431 -0.127 1.666 -0.040 -0.952 0.502 RESID 160 (K): -0.440 -0.050 -0.148 -0.523 -1.554 -0.291 RESID 161 (H): 1.983 0.426 2.177 -1.837 6.734 0.364 RESID 162 (E): 2.676 0.206 -1.169 -0.583 -0.039 0.652 RESID 163 (A): -1.446 0.503 -0.361 0.297 0.679 -0.024 RESID 164 (R): -1.563 0.335 ----- 0.047 -0.688 -0.486 RESID 165 (P): ----- 0.238 1.058 -0.664 -0.333 ----- RESID 166 (L): 0.307 -0.208 0.763 1.600 0.307 0.292 RESID 167 (A): 1.389 -0.040 -0.965 0.862 -0.683 0.768 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 46 Average Difference: -0.959 +/- 3.500 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 49 Average Difference: 0.049 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 47 Average Difference: -0.549 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 49 Average Difference: -0.490 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 49 Average Difference: -0.572 +/- 1.807 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 46 Average Difference: -0.097 +/- 0.586 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.599 -0.083 RESID 119 (S): C 174.373 174.373 174.055 0.318 RESID 119 (S): CA 58.252 58.252 58.369 -0.117 RESID 119 (S): CB 63.971 63.971 64.411 -0.440 RESID 120 (R): N 122.929 122.929 123.842 -0.913 RESID 120 (R): HA 4.274 4.274 4.752 -0.478 RESID 120 (R): C 175.956 175.956 176.173 -0.217 RESID 120 (R): CA 56.338 56.338 55.650 0.688 RESID 120 (R): CB 30.828 30.828 31.291 -0.463 RESID 120 (R): H 8.443 8.443 8.610 -0.167 RESID 121 (Q): N 122.311 122.311 119.746 2.565 RESID 121 (Q): HA 4.255 4.255 4.221 0.034 RESID 121 (Q): C 175.601 175.601 175.905 -0.304 RESID 121 (Q): CA 55.860 55.860 57.218 -1.358 RESID 121 (Q): CB 29.407 29.407 28.806 0.601 RESID 121 (Q): H 8.402 8.402 8.422 -0.020 RESID 122 (I): N 122.800 122.800 117.430 5.370 RESID 122 (I): HA 4.087 4.087 4.254 -0.167 RESID 122 (I): C 176.028 176.028 174.669 1.359 RESID 122 (I): CA 60.997 60.997 61.389 -0.392 RESID 122 (I): CB 38.487 38.487 38.332 0.155 RESID 122 (I): H 8.134 8.134 7.402 0.732 RESID 123 (V): N 123.781 123.781 124.091 -0.310 RESID 123 (V): HA 4.063 4.063 4.320 -0.257 RESID 123 (V): C 175.544 175.544 174.667 0.877 RESID 123 (V): CA 62.081 62.081 61.454 0.627 RESID 123 (V): CB 32.741 32.741 35.253 -2.512 RESID 123 (V): H 8.093 8.093 8.117 -0.024 RESID 124 (D): N 124.076 124.076 125.666 -1.590 RESID 124 (D): HA 4.539 4.539 4.968 -0.429 RESID 124 (D): C 175.736 175.736 174.866 0.870 RESID 124 (D): CA 54.182 54.182 53.279 0.903 RESID 124 (D): CB 41.273 41.273 42.149 -0.876 RESID 124 (D): H 8.218 8.218 8.404 -0.186 RESID 125 (A): N 124.017 124.017 121.552 2.465 RESID 125 (A): HA 4.228 4.228 4.501 -0.273 RESID 125 (A): C 177.525 177.525 176.678 0.847 RESID 125 (A): CA 52.807 52.807 52.087 0.720 RESID 125 (A): CB 19.142 19.142 19.405 -0.264 RESID 125 (A): H 8.180 8.180 8.148 0.032 RESID 126 (Q): N 118.017 118.017 120.896 -2.879 RESID 126 (Q): HA 4.275 4.275 4.485 -0.210 RESID 126 (Q): C 175.476 175.476 174.264 1.212 RESID 126 (Q): CA 55.585 55.585 54.681 0.904 RESID 126 (Q): CB 29.361 29.361 30.074 -0.713 RESID 126 (Q): H 8.236 8.236 8.326 -0.090 RESID 127 (A): N 125.934 125.934 124.415 1.519 RESID 127 (A): HA 4.384 4.384 4.679 -0.295 RESID 127 (A): C 176.877 176.877 176.208 0.669 RESID 127 (A): CA 51.931 51.931 51.709 0.222 RESID 127 (A): CB 19.383 19.383 18.626 0.757 RESID 127 (A): H 8.190 8.190 8.438 -0.248 RESID 128 (V): N 119.245 119.245 117.246 1.999 RESID 128 (V): HA 4.534 4.534 4.531 0.003 RESID 128 (V): C 173.782 173.782 174.693 -0.911 RESID 128 (V): CA 59.740 59.740 59.955 -0.215 RESID 128 (V): CB 34.861 34.861 35.482 -0.621 RESID 128 (V): H 8.090 8.090 8.062 0.028 RESID 129 (C): N 124.764 124.764 125.401 -0.637 RESID 129 (C): HA 3.834 3.834 4.411 -0.577 RESID 129 (C): CA 59.306 59.306 60.042 -0.736 RESID 129 (C): CB 31.145 31.145 27.175 3.970 RESID 129 (C): H 9.321 9.321 8.931 0.390 RESID 130 (T): HA 4.057 4.057 4.136 -0.079 RESID 130 (T): C 174.475 174.475 175.391 -0.916 RESID 130 (T): CA 65.880 65.880 64.965 0.915 RESID 130 (T): CB 69.861 69.861 68.877 0.984 RESID 131 (R): N 121.766 121.766 119.069 2.697 RESID 131 (R): HA 4.227 4.227 4.327 -0.100 RESID 131 (R): C 177.105 177.105 177.067 0.038 RESID 131 (R): CA 58.600 58.600 57.842 0.758 RESID 131 (R): CB 30.268 30.268 30.035 0.233 RESID 131 (R): H 8.576 8.576 7.765 0.811 RESID 132 (C): N 118.032 118.032 113.887 4.145 RESID 132 (C): HA 4.902 4.902 4.792 0.110 RESID 132 (C): C 175.979 175.979 173.515 2.464 RESID 132 (C): CA 58.973 58.973 58.143 0.830 RESID 132 (C): CB 32.854 32.854 29.795 3.059 RESID 132 (C): H 8.114 8.114 7.681 0.433 RESID 133 (K): N 116.801 116.801 119.421 -2.620 RESID 133 (K): HA 4.144 4.144 4.231 -0.087 RESID 133 (K): C 175.858 175.858 175.313 0.545 RESID 133 (K): CA 58.420 58.420 57.174 1.246 RESID 133 (K): CB 29.451 29.451 30.007 -0.556 RESID 133 (K): H 7.906 7.906 8.089 -0.183 RESID 134 (E): N 120.542 120.542 118.534 2.008 RESID 134 (E): HA 4.507 4.507 4.349 0.158 RESID 134 (E): C 175.591 175.591 176.551 -0.960 RESID 134 (E): CA 56.441 56.441 55.888 0.553 RESID 134 (E): CB 30.207 30.207 29.751 0.456 RESID 134 (E): H 8.320 8.320 8.284 0.036 RESID 135 (S): N 115.552 115.552 112.570 2.982 RESID 135 (S): HA 4.200 4.200 4.334 -0.134 RESID 135 (S): C 173.845 173.845 173.334 0.511 RESID 135 (S): CA 60.404 60.404 59.064 1.340 RESID 135 (S): CB 62.981 62.981 62.254 0.727 RESID 135 (S): H 8.743 8.743 8.285 0.458 RESID 136 (A): N 123.966 123.966 122.205 1.761 RESID 136 (A): HA 3.877 3.877 4.421 -0.544 RESID 136 (A): C 174.859 174.859 176.126 -1.267 RESID 136 (A): CA 51.948 51.948 51.734 0.214 RESID 136 (A): CB 21.189 21.189 20.476 0.713 RESID 136 (A): H 8.010 8.010 7.933 0.077 RESID 137 (D): N 117.152 117.152 120.177 -3.025 RESID 137 (D): HA 4.874 4.874 4.824 0.050 RESID 137 (D): C 174.877 174.877 174.115 0.762 RESID 137 (D): CA 55.116 55.116 53.997 1.119 RESID 137 (D): CB 46.980 46.980 40.352 6.628 RESID 137 (D): H 8.258 8.258 8.456 -0.198 RESID 138 (F): N 118.430 118.430 122.113 -3.683 RESID 138 (F): HA 5.002 5.002 4.902 0.100 RESID 138 (F): C 173.297 173.297 173.576 -0.279 RESID 138 (F): CA 57.244 57.244 57.617 -0.373 RESID 138 (F): CB 44.932 44.932 43.769 1.163 RESID 138 (F): H 8.615 8.615 7.994 0.621 RESID 139 (W): N 121.157 121.157 124.712 -3.555 RESID 139 (W): HA 5.355 5.355 5.364 -0.009 RESID 139 (W): C 174.113 174.113 173.735 0.378 RESID 139 (W): CA 55.168 55.168 55.429 -0.261 RESID 139 (W): CB 33.026 33.026 34.066 -1.040 RESID 139 (W): H 9.008 9.008 9.380 -0.372 RESID 140 (C): N 126.488 126.488 124.944 1.544 RESID 140 (C): HA 4.653 4.653 4.532 0.121 RESID 140 (C): C 175.996 175.996 174.703 1.293 RESID 140 (C): CA 58.057 58.057 57.907 0.150 RESID 140 (C): CB 29.985 29.985 27.383 2.602 RESID 140 (C): H 7.982 7.982 8.118 -0.136 RESID 141 (F): N 127.320 127.320 127.126 0.194 RESID 141 (F): HA 4.054 4.054 4.545 -0.491 RESID 141 (F): C 176.492 176.492 176.345 0.147 RESID 141 (F): CA 60.989 60.989 60.079 0.910 RESID 141 (F): CB 39.427 39.427 39.690 -0.263 RESID 141 (F): H 8.623 8.623 8.623 0.000 RESID 142 (E): N 121.219 121.219 119.292 1.927 RESID 142 (E): HA 4.050 4.050 3.961 0.089 RESID 142 (E): C 178.790 178.790 177.826 0.964 RESID 142 (E): CA 59.490 59.490 58.685 0.805 RESID 142 (E): CB 29.245 29.245 29.762 -0.516 RESID 142 (E): H 8.441 8.441 8.589 -0.148 RESID 143 (C): N 121.077 121.077 115.975 5.102 RESID 143 (C): HA 4.097 4.097 4.356 -0.259 RESID 143 (C): C 175.405 175.405 174.271 1.134 RESID 143 (C): CA 62.325 62.325 58.822 3.503 RESID 143 (C): CB 29.885 29.885 27.550 2.335 RESID 143 (C): H 9.125 9.125 7.905 1.220 RESID 144 (E): N 115.953 115.953 116.816 -0.863 RESID 144 (E): HA 2.998 2.998 4.006 -1.008 RESID 144 (E): C 175.136 175.136 174.994 0.142 RESID 144 (E): CA 56.911 56.911 57.525 -0.614 RESID 144 (E): CB 26.645 26.645 26.596 0.049 RESID 144 (E): H 7.450 7.450 7.872 -0.422 RESID 145 (Q): N 127.950 127.950 113.927 14.023 RESID 145 (Q): HA 4.614 4.614 4.691 -0.077 RESID 145 (Q): C 174.620 174.620 173.335 1.285 RESID 145 (Q): CA 54.350 54.350 53.675 0.675 RESID 145 (Q): CB 33.406 33.406 32.208 1.198 RESID 145 (Q): H 6.087 6.087 6.976 -0.889 RESID 146 (L): N 123.287 123.287 122.953 0.334 RESID 146 (L): HA 5.258 5.258 5.015 0.243 RESID 146 (L): C 177.273 177.273 175.244 2.029 RESID 146 (L): CA 53.666 53.666 54.681 -1.015 RESID 146 (L): CB 44.338 44.338 43.611 0.727 RESID 146 (L): H 8.176 8.176 8.820 -0.644 RESID 147 (L): N 121.234 121.234 123.833 -2.599 RESID 147 (L): HA 6.334 6.334 4.795 1.539 RESID 147 (L): C 178.354 178.354 175.108 3.246 RESID 147 (L): CA 53.639 53.639 53.569 0.070 RESID 147 (L): CB 48.304 48.304 47.435 0.869 RESID 147 (L): H 9.059 9.059 9.297 -0.238 RESID 148 (C): N 122.206 122.206 113.486 8.720 RESID 148 (C): HA 5.211 5.211 5.067 0.144 RESID 148 (C): C 175.118 175.118 175.558 -0.440 RESID 148 (C): CA 58.640 58.640 56.847 1.793 RESID 148 (C): CB 32.059 32.059 30.541 1.518 RESID 148 (C): H 9.582 9.582 8.377 1.205 RESID 149 (A): N 122.507 122.507 123.875 -1.368 RESID 149 (A): HA 4.370 4.370 3.020 1.350 RESID 149 (A): C 179.847 179.847 179.193 0.654 RESID 149 (A): CA 56.405 56.405 55.494 0.911 RESID 149 (A): CB 18.503 18.503 18.406 0.097 RESID 149 (A): H 9.776 9.776 8.948 0.828 RESID 150 (K): N 119.596 119.596 117.961 1.635 RESID 150 (K): HA 4.266 4.266 4.181 0.085 RESID 150 (K): C 180.569 180.569 178.602 1.967 RESID 150 (K): CA 59.821 59.821 59.174 0.647 RESID 150 (K): CB 32.569 32.569 32.253 0.316 RESID 150 (K): H 8.171 8.171 8.349 -0.178 RESID 151 (C): N 126.383 126.383 119.567 6.816 RESID 151 (C): HA 4.079 4.079 4.308 -0.229 RESID 151 (C): C 178.531 178.531 176.615 1.916 RESID 151 (C): CA 65.292 65.292 62.993 2.299 RESID 151 (C): CB 30.203 30.203 25.957 4.246 RESID 151 (C): H 9.489 9.489 7.530 1.959 RESID 152 (F): N 121.096 121.096 120.501 0.595 RESID 152 (F): HA 4.065 4.065 3.981 0.084 RESID 152 (F): C 176.966 176.966 177.118 -0.152 RESID 152 (F): CA 61.296 61.296 61.959 -0.663 RESID 152 (F): CB 39.361 39.361 38.655 0.706 RESID 152 (F): H 9.550 9.550 9.050 0.500 RESID 153 (E): N 119.748 119.748 118.261 1.487 RESID 153 (E): HA 3.740 3.740 3.985 -0.245 RESID 153 (E): C 179.160 179.160 179.220 -0.060 RESID 153 (E): CA 59.640 59.640 59.693 -0.053 RESID 153 (E): CB 29.344 29.344 29.359 -0.015 RESID 153 (E): H 7.999 7.999 7.688 0.311 RESID 154 (A): N 120.137 120.137 121.940 -1.803 RESID 154 (A): HA 3.911 3.911 4.304 -0.393 RESID 154 (A): C 178.305 178.305 180.364 -2.059 RESID 154 (A): CA 54.946 54.946 55.053 -0.107 RESID 154 (A): CB 17.858 17.858 18.385 -0.527 RESID 154 (A): H 7.151 7.151 7.604 -0.453 RESID 155 (H): N 119.326 119.326 118.810 0.516 RESID 155 (H): HA 4.067 4.067 4.290 -0.223 RESID 155 (H): C 175.549 175.549 176.913 -1.364 RESID 155 (H): CA 59.746 59.746 59.477 0.269 RESID 155 (H): CB 28.308 28.308 29.750 -1.442 RESID 155 (H): H 8.275 8.275 8.884 -0.609 RESID 156 (Q): N 115.126 115.126 113.957 1.169 RESID 156 (Q): HA 3.852 3.852 4.288 -0.436 RESID 156 (Q): C 176.924 176.924 175.526 1.398 RESID 156 (Q): CA 56.545 56.545 55.091 1.454 RESID 156 (Q): CB 29.457 29.457 28.399 1.058 RESID 156 (Q): H 8.086 8.086 7.713 0.373 RESID 157 (W): N 118.772 118.772 121.565 -2.793 RESID 157 (W): HA 4.078 4.078 4.645 -0.567 RESID 157 (W): C 177.467 177.467 176.177 1.290 RESID 157 (W): CA 59.400 59.400 58.143 1.257 RESID 157 (W): CB 28.735 28.735 31.427 -2.692 RESID 157 (W): H 7.357 7.357 8.090 -0.733 RESID 158 (F): N 113.629 113.629 118.966 -5.337 RESID 158 (F): HA 4.308 4.308 4.039 0.269 RESID 158 (F): C 175.240 175.240 173.971 1.269 RESID 158 (F): CA 60.343 60.343 58.528 1.815 RESID 158 (F): CB 40.687 40.687 39.556 1.131 RESID 158 (F): H 7.467 7.467 7.991 -0.524 RESID 159 (L): N 118.844 118.844 117.543 1.301 RESID 159 (L): HA 4.197 4.197 4.220 -0.023 RESID 159 (L): C 175.720 175.720 174.293 1.427 RESID 159 (L): CA 53.597 53.597 53.724 -0.127 RESID 159 (L): CB 44.008 44.008 44.825 -0.818 RESID 159 (L): H 7.829 7.829 7.204 0.625 RESID 160 (K): N 120.779 120.779 121.258 -0.479 RESID 160 (K): HA 4.260 4.260 4.297 -0.037 RESID 160 (K): C 175.019 175.019 175.133 -0.114 RESID 160 (K): CA 55.074 55.074 55.618 -0.544 RESID 160 (K): CB 30.820 30.820 32.406 -1.586 RESID 160 (K): H 7.998 7.998 8.276 -0.278 RESID 161 (H): N 122.492 122.492 120.365 2.127 RESID 161 (H): HA 5.136 5.136 4.693 0.443 RESID 161 (H): C 175.562 175.562 173.352 2.210 RESID 161 (H): CA 52.168 52.168 54.014 -1.847 RESID 161 (H): CB 37.776 37.776 31.064 6.712 RESID 161 (H): H 8.329 8.329 8.011 0.318 RESID 162 (E): N 123.147 123.147 120.388 2.759 RESID 162 (E): HA 4.585 4.585 4.386 0.199 RESID 162 (E): C 174.307 174.307 175.461 -1.154 RESID 162 (E): CA 56.258 56.258 56.969 -0.711 RESID 162 (E): CB 30.185 30.185 30.229 -0.044 RESID 162 (E): H 9.339 9.339 8.695 0.644 RESID 163 (A): N 126.191 126.191 127.695 -1.504 RESID 163 (A): HA 5.196 5.196 4.641 0.555 RESID 163 (A): C 176.359 176.359 176.650 -0.291 RESID 163 (A): CA 51.434 51.434 51.232 0.202 RESID 163 (A): CB 22.964 22.964 22.212 0.752 RESID 163 (A): H 8.341 8.341 8.349 -0.008 RESID 164 (R): N 118.570 118.570 119.717 -1.147 RESID 164 (R): HA 5.330 5.330 4.996 0.334 RESID 164 (R): CA 52.977 52.977 52.935 0.042 RESID 164 (R): CB 32.337 32.337 32.983 -0.645 RESID 164 (R): H 8.956 8.956 9.429 -0.473 RESID 165 (P): HA 4.448 4.448 4.219 0.229 RESID 165 (P): C 177.148 177.148 176.082 1.066 RESID 165 (P): CA 62.074 62.074 62.732 -0.658 RESID 165 (P): CB 32.019 32.019 32.366 -0.347 RESID 166 (L): N 121.725 121.725 121.344 0.381 RESID 166 (L): HA 4.042 4.042 4.242 -0.200 RESID 166 (L): C 177.113 177.113 176.339 0.774 RESID 166 (L): CA 55.705 55.705 54.117 1.588 RESID 166 (L): CB 41.671 41.671 41.358 0.313 RESID 166 (L): H 7.726 7.726 7.445 0.281 RESID 167 (A): N 122.489 122.489 120.318 2.171 RESID 167 (A): HA 4.352 4.352 4.348 0.004 RESID 167 (A): C 176.119 176.119 177.026 -0.907 RESID 167 (A): CA 51.891 51.891 51.107 0.784 RESID 167 (A): CB 19.431 19.431 19.839 -0.408 RESID 167 (A): H 7.990 7.990 7.316 0.674 N HA C CA CB H RESID 120 (R): -0.913 -0.478 -0.217 0.688 -0.463 -0.167 RESID 121 (Q): 2.565 0.034 -0.304 -1.358 0.601 -0.020 RESID 122 (I): 5.370 -0.167 1.359 -0.392 0.155 0.732 RESID 123 (V): -0.310 -0.257 0.877 0.627 -2.512 -0.024 RESID 124 (D): -1.590 -0.429 0.870 0.903 -0.876 -0.186 RESID 125 (A): 2.465 -0.273 0.847 0.720 -0.264 0.032 RESID 126 (Q): -2.879 -0.210 1.212 0.904 -0.713 -0.090 RESID 127 (A): 1.519 -0.295 0.669 0.222 0.757 -0.248 RESID 128 (V): 1.999 0.003 -0.911 -0.215 -0.621 0.028 RESID 129 (C): -0.637 -0.577 ----- -0.736 3.970 0.390 RESID 130 (T): ----- -0.079 -0.916 0.915 0.984 ----- RESID 131 (R): 2.697 -0.100 0.038 0.758 0.233 0.811 RESID 132 (C): 4.145 0.110 2.464 0.830 3.059 0.433 RESID 133 (K): -2.620 -0.087 0.545 1.246 -0.556 -0.183 RESID 134 (E): 2.008 0.158 -0.960 0.553 0.456 0.036 RESID 135 (S): 2.982 -0.134 0.511 1.340 0.727 0.458 RESID 136 (A): 1.761 -0.544 -1.267 0.214 0.713 0.077 RESID 137 (D): -3.025 0.050 0.762 1.119 6.628 -0.198 RESID 138 (F): -3.683 0.100 -0.279 -0.373 1.163 0.621 RESID 139 (W): -3.555 -0.009 0.378 -0.261 -1.040 -0.372 RESID 140 (C): 1.544 0.121 1.293 0.150 2.602 -0.136 RESID 141 (F): 0.194 -0.491 0.147 0.910 -0.263 0.000 RESID 142 (E): 1.927 0.089 0.964 0.805 -0.516 -0.148 RESID 143 (C): 5.102 -0.259 1.134 3.503 2.335 1.220 RESID 144 (E): -0.863 -1.008 0.142 -0.614 0.049 -0.422 RESID 145 (Q): 14.023 -0.077 1.285 0.675 1.198 -0.889 RESID 146 (L): 0.334 0.243 2.029 -1.015 0.727 -0.644 RESID 147 (L): -2.599 1.539 3.246 0.070 0.869 -0.238 RESID 148 (C): 8.720 0.144 -0.440 1.793 1.518 1.205 RESID 149 (A): -1.368 1.350 0.654 0.911 0.097 0.828 RESID 150 (K): 1.635 0.085 1.967 0.647 0.316 -0.178 RESID 151 (C): 6.816 -0.229 1.916 2.299 4.246 1.959 RESID 152 (F): 0.595 0.084 -0.152 -0.663 0.706 0.500 RESID 153 (E): 1.487 -0.245 -0.060 -0.053 -0.015 0.311 RESID 154 (A): -1.803 -0.393 -2.059 -0.107 -0.527 -0.453 RESID 155 (H): 0.516 -0.223 -1.364 0.269 -1.442 -0.609 RESID 156 (Q): 1.169 -0.436 1.398 1.454 1.058 0.373 RESID 157 (W): -2.793 -0.567 1.290 1.257 -2.692 -0.733 RESID 158 (F): -5.337 0.269 1.269 1.815 1.131 -0.524 RESID 159 (L): 1.301 -0.023 1.427 -0.127 -0.818 0.625 RESID 160 (K): -0.479 -0.037 -0.114 -0.544 -1.586 -0.278 RESID 161 (H): 2.127 0.443 2.210 -1.847 6.712 0.318 RESID 162 (E): 2.759 0.199 -1.154 -0.711 -0.044 0.644 RESID 163 (A): -1.504 0.555 -0.291 0.202 0.752 -0.008 RESID 164 (R): -1.147 0.334 ----- 0.042 -0.645 -0.473 RESID 165 (P): ----- 0.229 1.066 -0.658 -0.347 ----- RESID 166 (L): 0.381 -0.200 0.774 1.588 0.313 0.281 RESID 167 (A): 2.171 0.004 -0.907 0.784 -0.408 0.674 DATA CS_STAT_INFO N RMS: 3.527 ppm Count: 46 Average Difference: -0.939 +/- 3.438 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 49 Average Difference: 0.036 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 47 Average Difference: -0.504 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 49 Average Difference: -0.417 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 49 Average Difference: -0.557 +/- 1.860 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 46 Average Difference: -0.116 +/- 0.567 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.674 -0.158 RESID 119 (S): C 174.373 174.373 175.266 -0.893 RESID 119 (S): CA 58.252 58.252 58.112 0.140 RESID 119 (S): CB 63.971 63.971 64.027 -0.056 RESID 120 (R): N 122.929 122.929 121.796 1.133 RESID 120 (R): HA 4.274 4.274 4.379 -0.105 RESID 120 (R): C 175.956 175.956 176.452 -0.496 RESID 120 (R): CA 56.338 56.338 56.610 -0.272 RESID 120 (R): CB 30.828 30.828 30.935 -0.107 RESID 120 (R): H 8.443 8.443 8.094 0.349 RESID 121 (Q): N 122.311 122.311 119.415 2.896 RESID 121 (Q): HA 4.255 4.255 4.339 -0.084 RESID 121 (Q): C 175.601 175.601 176.489 -0.888 RESID 121 (Q): CA 55.860 55.860 56.576 -0.716 RESID 121 (Q): CB 29.407 29.407 29.096 0.311 RESID 121 (Q): H 8.402 8.402 8.393 0.009 RESID 122 (I): N 122.800 122.800 117.231 5.569 RESID 122 (I): HA 4.087 4.087 4.228 -0.141 RESID 122 (I): C 176.028 176.028 175.098 0.930 RESID 122 (I): CA 60.997 60.997 61.213 -0.216 RESID 122 (I): CB 38.487 38.487 38.466 0.021 RESID 122 (I): H 8.134 8.134 7.547 0.587 RESID 123 (V): N 123.781 123.781 118.797 4.984 RESID 123 (V): HA 4.063 4.063 4.345 -0.282 RESID 123 (V): C 175.544 175.544 174.872 0.672 RESID 123 (V): CA 62.081 62.081 61.094 0.987 RESID 123 (V): CB 32.741 32.741 32.533 0.208 RESID 123 (V): H 8.093 8.093 7.995 0.098 RESID 124 (D): N 124.076 124.076 119.383 4.693 RESID 124 (D): HA 4.539 4.539 5.078 -0.539 RESID 124 (D): C 175.736 175.736 174.956 0.780 RESID 124 (D): CA 54.182 54.182 53.788 0.394 RESID 124 (D): CB 41.273 41.273 43.282 -2.009 RESID 124 (D): H 8.218 8.218 8.723 -0.505 RESID 125 (A): N 124.017 124.017 123.527 0.490 RESID 125 (A): HA 4.228 4.228 4.686 -0.458 RESID 125 (A): C 177.525 177.525 176.639 0.886 RESID 125 (A): CA 52.807 52.807 52.721 0.086 RESID 125 (A): CB 19.142 19.142 19.530 -0.388 RESID 125 (A): H 8.180 8.180 8.484 -0.304 RESID 126 (Q): N 118.017 118.017 117.772 0.245 RESID 126 (Q): HA 4.275 4.275 4.485 -0.210 RESID 126 (Q): C 175.476 175.476 173.896 1.580 RESID 126 (Q): CA 55.585 55.585 55.103 0.481 RESID 126 (Q): CB 29.361 29.361 29.983 -0.622 RESID 126 (Q): H 8.236 8.236 8.448 -0.212 RESID 127 (A): N 125.934 125.934 124.847 1.087 RESID 127 (A): HA 4.384 4.384 4.822 -0.438 RESID 127 (A): C 176.877 176.877 175.946 0.931 RESID 127 (A): CA 51.931 51.931 51.383 0.548 RESID 127 (A): CB 19.383 19.383 19.492 -0.109 RESID 127 (A): H 8.190 8.190 8.411 -0.221 RESID 128 (V): N 119.245 119.245 118.507 0.738 RESID 128 (V): HA 4.534 4.534 4.503 0.031 RESID 128 (V): C 173.782 173.782 174.919 -1.137 RESID 128 (V): CA 59.740 59.740 59.458 0.282 RESID 128 (V): CB 34.861 34.861 34.948 -0.087 RESID 128 (V): H 8.090 8.090 8.132 -0.042 RESID 129 (C): N 124.764 124.764 125.102 -0.338 RESID 129 (C): HA 3.834 3.834 4.414 -0.580 RESID 129 (C): CA 59.306 59.306 60.217 -0.911 RESID 129 (C): CB 31.145 31.145 27.113 4.032 RESID 129 (C): H 9.321 9.321 8.841 0.480 RESID 130 (T): HA 4.057 4.057 4.152 -0.095 RESID 130 (T): C 174.475 174.475 175.382 -0.907 RESID 130 (T): CA 65.880 65.880 64.513 1.367 RESID 130 (T): CB 69.861 69.861 69.097 0.764 RESID 131 (R): N 121.766 121.766 118.660 3.106 RESID 131 (R): HA 4.227 4.227 4.264 -0.037 RESID 131 (R): C 177.105 177.105 176.773 0.332 RESID 131 (R): CA 58.600 58.600 58.177 0.423 RESID 131 (R): CB 30.268 30.268 30.448 -0.180 RESID 131 (R): H 8.576 8.576 7.730 0.846 RESID 132 (C): N 118.032 118.032 113.247 4.785 RESID 132 (C): HA 4.902 4.902 4.805 0.097 RESID 132 (C): C 175.979 175.979 173.487 2.492 RESID 132 (C): CA 58.973 58.973 58.086 0.887 RESID 132 (C): CB 32.854 32.854 29.842 3.012 RESID 132 (C): H 8.114 8.114 7.728 0.386 RESID 133 (K): N 116.801 116.801 119.394 -2.593 RESID 133 (K): HA 4.144 4.144 4.129 0.015 RESID 133 (K): C 175.858 175.858 175.333 0.525 RESID 133 (K): CA 58.420 58.420 57.161 1.259 RESID 133 (K): CB 29.451 29.451 29.978 -0.527 RESID 133 (K): H 7.906 7.906 8.069 -0.163 RESID 134 (E): N 120.542 120.542 118.586 1.956 RESID 134 (E): HA 4.507 4.507 4.328 0.179 RESID 134 (E): C 175.591 175.591 176.601 -1.010 RESID 134 (E): CA 56.441 56.441 56.005 0.437 RESID 134 (E): CB 30.207 30.207 29.759 0.448 RESID 134 (E): H 8.320 8.320 8.275 0.045 RESID 135 (S): N 115.552 115.552 112.424 3.128 RESID 135 (S): HA 4.200 4.200 4.220 -0.020 RESID 135 (S): C 173.845 173.845 173.304 0.541 RESID 135 (S): CA 60.404 60.404 58.940 1.464 RESID 135 (S): CB 62.981 62.981 62.675 0.305 RESID 135 (S): H 8.743 8.743 8.310 0.433 RESID 136 (A): N 123.966 123.966 122.904 1.062 RESID 136 (A): HA 3.877 3.877 4.480 -0.603 RESID 136 (A): C 174.859 174.859 175.855 -0.996 RESID 136 (A): CA 51.948 51.948 51.851 0.097 RESID 136 (A): CB 21.189 21.189 20.493 0.696 RESID 136 (A): H 8.010 8.010 7.816 0.194 RESID 137 (D): N 117.152 117.152 120.233 -3.081 RESID 137 (D): HA 4.874 4.874 4.775 0.099 RESID 137 (D): C 174.877 174.877 174.193 0.684 RESID 137 (D): CA 55.116 55.116 54.296 0.820 RESID 137 (D): CB 46.980 46.980 41.218 5.762 RESID 137 (D): H 8.258 8.258 8.503 -0.245 RESID 138 (F): N 118.430 118.430 121.960 -3.530 RESID 138 (F): HA 5.002 5.002 4.931 0.071 RESID 138 (F): C 173.297 173.297 173.655 -0.358 RESID 138 (F): CA 57.244 57.244 57.522 -0.278 RESID 138 (F): CB 44.932 44.932 43.721 1.211 RESID 138 (F): H 8.615 8.615 8.044 0.571 RESID 139 (W): N 121.157 121.157 124.663 -3.506 RESID 139 (W): HA 5.355 5.355 5.378 -0.023 RESID 139 (W): C 174.113 174.113 173.735 0.378 RESID 139 (W): CA 55.168 55.168 55.461 -0.293 RESID 139 (W): CB 33.026 33.026 34.054 -1.028 RESID 139 (W): H 9.008 9.008 9.354 -0.346 RESID 140 (C): N 126.488 126.488 124.911 1.577 RESID 140 (C): HA 4.653 4.653 4.536 0.117 RESID 140 (C): C 175.996 175.996 174.527 1.469 RESID 140 (C): CA 58.057 58.057 57.937 0.120 RESID 140 (C): CB 29.985 29.985 27.345 2.640 RESID 140 (C): H 7.982 7.982 8.167 -0.185 RESID 141 (F): N 127.320 127.320 127.243 0.077 RESID 141 (F): HA 4.054 4.054 4.553 -0.499 RESID 141 (F): C 176.492 176.492 176.215 0.277 RESID 141 (F): CA 60.989 60.989 60.875 0.114 RESID 141 (F): CB 39.427 39.427 39.636 -0.209 RESID 141 (F): H 8.623 8.623 8.499 0.124 RESID 142 (E): N 121.219 121.219 119.193 2.026 RESID 142 (E): HA 4.050 4.050 3.982 0.068 RESID 142 (E): C 178.790 178.790 177.419 1.371 RESID 142 (E): CA 59.490 59.490 58.916 0.574 RESID 142 (E): CB 29.245 29.245 29.616 -0.371 RESID 142 (E): H 8.441 8.441 8.522 -0.081 RESID 143 (C): N 121.077 121.077 115.717 5.360 RESID 143 (C): HA 4.097 4.097 4.335 -0.238 RESID 143 (C): C 175.405 175.405 174.130 1.275 RESID 143 (C): CA 62.325 62.325 58.927 3.398 RESID 143 (C): CB 29.885 29.885 27.593 2.292 RESID 143 (C): H 9.125 9.125 7.916 1.209 RESID 144 (E): N 115.953 115.953 116.626 -0.673 RESID 144 (E): HA 2.998 2.998 3.969 -0.971 RESID 144 (E): C 175.136 175.136 175.070 0.066 RESID 144 (E): CA 56.911 56.911 57.245 -0.334 RESID 144 (E): CB 26.645 26.645 26.709 -0.064 RESID 144 (E): H 7.450 7.450 7.747 -0.297 RESID 145 (Q): N 127.950 127.950 113.418 14.532 RESID 145 (Q): HA 4.614 4.614 4.717 -0.103 RESID 145 (Q): C 174.620 174.620 173.340 1.280 RESID 145 (Q): CA 54.350 54.350 53.611 0.739 RESID 145 (Q): CB 33.406 33.406 32.454 0.952 RESID 145 (Q): H 6.087 6.087 6.909 -0.822 RESID 146 (L): N 123.287 123.287 122.895 0.392 RESID 146 (L): HA 5.258 5.258 5.046 0.212 RESID 146 (L): C 177.273 177.273 175.263 2.010 RESID 146 (L): CA 53.666 53.666 54.630 -0.964 RESID 146 (L): CB 44.338 44.338 43.658 0.680 RESID 146 (L): H 8.176 8.176 8.825 -0.649 RESID 147 (L): N 121.234 121.234 123.912 -2.678 RESID 147 (L): HA 6.334 6.334 4.797 1.537 RESID 147 (L): C 178.354 178.354 175.104 3.250 RESID 147 (L): CA 53.639 53.639 53.580 0.059 RESID 147 (L): CB 48.304 48.304 47.469 0.835 RESID 147 (L): H 9.059 9.059 9.347 -0.288 RESID 148 (C): N 122.206 122.206 113.611 8.595 RESID 148 (C): HA 5.211 5.211 5.079 0.132 RESID 148 (C): C 175.118 175.118 175.655 -0.537 RESID 148 (C): CA 58.640 58.640 56.779 1.861 RESID 148 (C): CB 32.059 32.059 30.576 1.483 RESID 148 (C): H 9.582 9.582 8.396 1.186 RESID 149 (A): N 122.507 122.507 123.856 -1.349 RESID 149 (A): HA 4.370 4.370 2.987 1.383 RESID 149 (A): C 179.847 179.847 179.247 0.600 RESID 149 (A): CA 56.405 56.405 55.507 0.898 RESID 149 (A): CB 18.503 18.503 18.433 0.070 RESID 149 (A): H 9.776 9.776 8.965 0.811 RESID 150 (K): N 119.596 119.596 117.944 1.652 RESID 150 (K): HA 4.266 4.266 4.185 0.081 RESID 150 (K): C 180.569 180.569 178.585 1.984 RESID 150 (K): CA 59.821 59.821 59.177 0.644 RESID 150 (K): CB 32.569 32.569 32.277 0.292 RESID 150 (K): H 8.171 8.171 8.355 -0.184 RESID 151 (C): N 126.383 126.383 119.558 6.825 RESID 151 (C): HA 4.079 4.079 4.303 -0.224 RESID 151 (C): C 178.531 178.531 176.605 1.926 RESID 151 (C): CA 65.292 65.292 62.981 2.311 RESID 151 (C): CB 30.203 30.203 25.980 4.223 RESID 151 (C): H 9.489 9.489 7.523 1.966 RESID 152 (F): N 121.096 121.096 120.533 0.563 RESID 152 (F): HA 4.065 4.065 3.978 0.087 RESID 152 (F): C 176.966 176.966 177.088 -0.122 RESID 152 (F): CA 61.296 61.296 61.989 -0.693 RESID 152 (F): CB 39.361 39.361 38.618 0.743 RESID 152 (F): H 9.550 9.550 9.029 0.521 RESID 153 (E): N 119.748 119.748 118.201 1.547 RESID 153 (E): HA 3.740 3.740 3.972 -0.232 RESID 153 (E): C 179.160 179.160 179.191 -0.031 RESID 153 (E): CA 59.640 59.640 59.827 -0.187 RESID 153 (E): CB 29.344 29.344 29.416 -0.072 RESID 153 (E): H 7.999 7.999 7.670 0.329 RESID 154 (A): N 120.137 120.137 121.914 -1.777 RESID 154 (A): HA 3.911 3.911 4.308 -0.397 RESID 154 (A): C 178.305 178.305 180.364 -2.059 RESID 154 (A): CA 54.946 54.946 55.081 -0.135 RESID 154 (A): CB 17.858 17.858 18.353 -0.495 RESID 154 (A): H 7.151 7.151 7.624 -0.473 RESID 155 (H): N 119.326 119.326 118.762 0.564 RESID 155 (H): HA 4.067 4.067 4.287 -0.220 RESID 155 (H): C 175.549 175.549 176.880 -1.331 RESID 155 (H): CA 59.746 59.746 59.393 0.353 RESID 155 (H): CB 28.308 28.308 29.733 -1.425 RESID 155 (H): H 8.275 8.275 8.869 -0.594 RESID 156 (Q): N 115.126 115.126 114.005 1.121 RESID 156 (Q): HA 3.852 3.852 4.301 -0.449 RESID 156 (Q): C 176.924 176.924 175.495 1.429 RESID 156 (Q): CA 56.545 56.545 55.035 1.510 RESID 156 (Q): CB 29.457 29.457 28.366 1.091 RESID 156 (Q): H 8.086 8.086 7.638 0.448 RESID 157 (W): N 118.772 118.772 121.324 -2.552 RESID 157 (W): HA 4.078 4.078 4.646 -0.568 RESID 157 (W): C 177.467 177.467 175.722 1.745 RESID 157 (W): CA 59.400 59.400 58.013 1.387 RESID 157 (W): CB 28.735 28.735 31.257 -2.522 RESID 157 (W): H 7.357 7.357 8.073 -0.716 RESID 158 (F): N 113.629 113.629 118.947 -5.318 RESID 158 (F): HA 4.308 4.308 3.872 0.436 RESID 158 (F): C 175.240 175.240 174.358 0.882 RESID 158 (F): CA 60.343 60.343 58.579 1.764 RESID 158 (F): CB 40.687 40.687 39.478 1.209 RESID 158 (F): H 7.467 7.467 7.876 -0.409 RESID 159 (L): N 118.844 118.844 118.267 0.577 RESID 159 (L): HA 4.197 4.197 4.258 -0.061 RESID 159 (L): C 175.720 175.720 174.071 1.649 RESID 159 (L): CA 53.597 53.597 53.539 0.058 RESID 159 (L): CB 44.008 44.008 44.968 -0.959 RESID 159 (L): H 7.829 7.829 7.222 0.607 RESID 160 (K): N 120.779 120.779 121.408 -0.629 RESID 160 (K): HA 4.260 4.260 4.296 -0.036 RESID 160 (K): C 175.019 175.019 175.159 -0.140 RESID 160 (K): CA 55.074 55.074 55.564 -0.490 RESID 160 (K): CB 30.820 30.820 32.393 -1.573 RESID 160 (K): H 7.998 7.998 8.263 -0.265 RESID 161 (H): N 122.492 122.492 120.607 1.885 RESID 161 (H): HA 5.136 5.136 4.704 0.432 RESID 161 (H): C 175.562 175.562 173.396 2.166 RESID 161 (H): CA 52.168 52.168 54.053 -1.885 RESID 161 (H): CB 37.776 37.776 30.859 6.917 RESID 161 (H): H 8.329 8.329 7.960 0.369 RESID 162 (E): N 123.147 123.147 120.445 2.702 RESID 162 (E): HA 4.585 4.585 4.378 0.207 RESID 162 (E): C 174.307 174.307 175.496 -1.189 RESID 162 (E): CA 56.258 56.258 56.876 -0.618 RESID 162 (E): CB 30.185 30.185 30.242 -0.057 RESID 162 (E): H 9.339 9.339 8.680 0.659 RESID 163 (A): N 126.191 126.191 127.468 -1.277 RESID 163 (A): HA 5.196 5.196 4.659 0.537 RESID 163 (A): C 176.359 176.359 176.582 -0.223 RESID 163 (A): CA 51.434 51.434 51.232 0.202 RESID 163 (A): CB 22.964 22.964 22.391 0.573 RESID 163 (A): H 8.341 8.341 8.349 -0.008 RESID 164 (R): N 118.570 118.570 120.481 -1.911 RESID 164 (R): HA 5.330 5.330 5.003 0.327 RESID 164 (R): CA 52.977 52.977 52.963 0.014 RESID 164 (R): CB 32.337 32.337 33.247 -0.910 RESID 164 (R): H 8.956 8.956 9.386 -0.430 RESID 165 (P): HA 4.448 4.448 4.220 0.228 RESID 165 (P): C 177.148 177.148 176.077 1.071 RESID 165 (P): CA 62.074 62.074 62.711 -0.637 RESID 165 (P): CB 32.019 32.019 32.341 -0.322 RESID 166 (L): N 121.725 121.725 121.260 0.465 RESID 166 (L): HA 4.042 4.042 4.264 -0.222 RESID 166 (L): C 177.113 177.113 176.255 0.858 RESID 166 (L): CA 55.705 55.705 54.034 1.671 RESID 166 (L): CB 41.671 41.671 41.360 0.311 RESID 166 (L): H 7.726 7.726 7.438 0.288 RESID 167 (A): N 122.489 122.489 120.269 2.220 RESID 167 (A): HA 4.352 4.352 4.348 0.004 RESID 167 (A): C 176.119 176.119 177.015 -0.896 RESID 167 (A): CA 51.891 51.891 50.980 0.911 RESID 167 (A): CB 19.431 19.431 19.773 -0.341 RESID 167 (A): H 7.990 7.990 7.277 0.713 N HA C CA CB H RESID 120 (R): 1.133 -0.105 -0.496 -0.272 -0.107 0.349 RESID 121 (Q): 2.896 -0.084 -0.888 -0.716 0.311 0.009 RESID 122 (I): 5.569 -0.141 0.930 -0.216 0.021 0.587 RESID 123 (V): 4.984 -0.282 0.672 0.987 0.208 0.098 RESID 124 (D): 4.693 -0.539 0.780 0.394 -2.009 -0.505 RESID 125 (A): 0.490 -0.458 0.886 0.086 -0.388 -0.304 RESID 126 (Q): 0.245 -0.210 1.580 0.481 -0.622 -0.212 RESID 127 (A): 1.087 -0.438 0.931 0.548 -0.109 -0.221 RESID 128 (V): 0.738 0.031 -1.137 0.282 -0.087 -0.042 RESID 129 (C): -0.338 -0.580 ----- -0.911 4.032 0.480 RESID 130 (T): ----- -0.095 -0.907 1.367 0.764 ----- RESID 131 (R): 3.106 -0.037 0.332 0.423 -0.180 0.846 RESID 132 (C): 4.785 0.097 2.492 0.887 3.012 0.386 RESID 133 (K): -2.593 0.015 0.525 1.259 -0.527 -0.163 RESID 134 (E): 1.956 0.179 -1.010 0.437 0.448 0.045 RESID 135 (S): 3.128 -0.020 0.541 1.464 0.305 0.433 RESID 136 (A): 1.062 -0.603 -0.996 0.097 0.696 0.194 RESID 137 (D): -3.081 0.099 0.684 0.820 5.762 -0.245 RESID 138 (F): -3.530 0.071 -0.358 -0.278 1.211 0.571 RESID 139 (W): -3.506 -0.023 0.378 -0.293 -1.028 -0.346 RESID 140 (C): 1.577 0.117 1.469 0.120 2.640 -0.185 RESID 141 (F): 0.077 -0.499 0.277 0.114 -0.209 0.124 RESID 142 (E): 2.026 0.068 1.371 0.574 -0.371 -0.081 RESID 143 (C): 5.360 -0.238 1.275 3.398 2.292 1.209 RESID 144 (E): -0.673 -0.971 0.066 -0.334 -0.064 -0.297 RESID 145 (Q): 14.532 -0.103 1.280 0.739 0.952 -0.822 RESID 146 (L): 0.392 0.212 2.010 -0.964 0.680 -0.649 RESID 147 (L): -2.678 1.537 3.250 0.059 0.835 -0.288 RESID 148 (C): 8.595 0.132 -0.537 1.861 1.483 1.186 RESID 149 (A): -1.349 1.383 0.600 0.898 0.070 0.811 RESID 150 (K): 1.652 0.081 1.984 0.644 0.292 -0.184 RESID 151 (C): 6.825 -0.224 1.926 2.311 4.223 1.966 RESID 152 (F): 0.563 0.087 -0.122 -0.693 0.743 0.521 RESID 153 (E): 1.547 -0.232 -0.031 -0.187 -0.072 0.329 RESID 154 (A): -1.777 -0.397 -2.059 -0.135 -0.495 -0.473 RESID 155 (H): 0.564 -0.220 -1.331 0.353 -1.425 -0.594 RESID 156 (Q): 1.121 -0.449 1.429 1.510 1.091 0.448 RESID 157 (W): -2.552 -0.568 1.745 1.387 -2.522 -0.716 RESID 158 (F): -5.318 0.436 0.882 1.764 1.209 -0.409 RESID 159 (L): 0.577 -0.061 1.649 0.058 -0.959 0.607 RESID 160 (K): -0.629 -0.036 -0.140 -0.490 -1.573 -0.265 RESID 161 (H): 1.885 0.432 2.166 -1.885 6.917 0.369 RESID 162 (E): 2.702 0.207 -1.189 -0.618 -0.057 0.659 RESID 163 (A): -1.277 0.537 -0.223 0.202 0.573 -0.008 RESID 164 (R): -1.911 0.327 ----- 0.014 -0.910 -0.430 RESID 165 (P): ----- 0.228 1.071 -0.637 -0.322 ----- RESID 166 (L): 0.465 -0.222 0.858 1.671 0.311 0.288 RESID 167 (A): 2.220 0.004 -0.896 0.911 -0.341 0.713 DATA CS_STAT_INFO N RMS: 3.676 ppm Count: 46 Average Difference: -1.247 +/- 3.496 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 49 Average Difference: 0.035 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 47 Average Difference: -0.486 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 49 Average Difference: -0.401 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 49 Average Difference: -0.544 +/- 1.780 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 46 Average Difference: -0.126 +/- 0.566 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.842 -0.326 RESID 119 (S): C 174.373 174.373 173.947 0.426 RESID 119 (S): CA 58.252 58.252 57.478 0.774 RESID 119 (S): CB 63.971 63.971 64.951 -0.980 RESID 120 (R): N 122.929 122.929 120.619 2.310 RESID 120 (R): HA 4.274 4.274 4.562 -0.288 RESID 120 (R): C 175.956 175.956 174.956 1.000 RESID 120 (R): CA 56.338 56.338 56.116 0.222 RESID 120 (R): CB 30.828 30.828 31.187 -0.359 RESID 120 (R): H 8.443 8.443 8.419 0.024 RESID 121 (Q): N 122.311 122.311 119.211 3.100 RESID 121 (Q): HA 4.255 4.255 4.455 -0.200 RESID 121 (Q): C 175.601 175.601 174.912 0.689 RESID 121 (Q): CA 55.860 55.860 55.953 -0.093 RESID 121 (Q): CB 29.407 29.407 29.307 0.100 RESID 121 (Q): H 8.402 8.402 8.449 -0.047 RESID 122 (I): N 122.800 122.800 117.039 5.761 RESID 122 (I): HA 4.087 4.087 4.552 -0.465 RESID 122 (I): C 176.028 176.028 174.798 1.230 RESID 122 (I): CA 60.997 60.997 60.673 0.324 RESID 122 (I): CB 38.487 38.487 39.036 -0.549 RESID 122 (I): H 8.134 8.134 7.533 0.601 RESID 123 (V): N 123.781 123.781 117.823 5.958 RESID 123 (V): HA 4.063 4.063 4.493 -0.430 RESID 123 (V): C 175.544 175.544 174.650 0.894 RESID 123 (V): CA 62.081 62.081 60.923 1.157 RESID 123 (V): CB 32.741 32.741 33.185 -0.445 RESID 123 (V): H 8.093 8.093 8.200 -0.107 RESID 124 (D): N 124.076 124.076 120.059 4.017 RESID 124 (D): HA 4.539 4.539 4.868 -0.329 RESID 124 (D): C 175.736 175.736 174.660 1.076 RESID 124 (D): CA 54.182 54.182 53.322 0.860 RESID 124 (D): CB 41.273 41.273 43.673 -2.400 RESID 124 (D): H 8.218 8.218 8.269 -0.051 RESID 125 (A): N 124.017 124.017 121.990 2.027 RESID 125 (A): HA 4.228 4.228 4.433 -0.205 RESID 125 (A): C 177.525 177.525 176.500 1.025 RESID 125 (A): CA 52.807 52.807 52.288 0.519 RESID 125 (A): CB 19.142 19.142 19.477 -0.335 RESID 125 (A): H 8.180 8.180 8.258 -0.078 RESID 126 (Q): N 118.017 118.017 120.033 -2.016 RESID 126 (Q): HA 4.275 4.275 4.414 -0.139 RESID 126 (Q): C 175.476 175.476 173.860 1.616 RESID 126 (Q): CA 55.585 55.585 55.054 0.531 RESID 126 (Q): CB 29.361 29.361 29.872 -0.510 RESID 126 (Q): H 8.236 8.236 8.216 0.020 RESID 127 (A): N 125.934 125.934 123.969 1.965 RESID 127 (A): HA 4.384 4.384 4.797 -0.413 RESID 127 (A): C 176.877 176.877 175.760 1.117 RESID 127 (A): CA 51.931 51.931 51.604 0.327 RESID 127 (A): CB 19.383 19.383 19.641 -0.258 RESID 127 (A): H 8.190 8.190 8.448 -0.258 RESID 128 (V): N 119.245 119.245 117.938 1.307 RESID 128 (V): HA 4.534 4.534 4.474 0.060 RESID 128 (V): C 173.782 173.782 174.430 -0.648 RESID 128 (V): CA 59.740 59.740 60.950 -1.210 RESID 128 (V): CB 34.861 34.861 35.197 -0.336 RESID 128 (V): H 8.090 8.090 8.097 -0.007 RESID 129 (C): N 124.764 124.764 127.046 -2.282 RESID 129 (C): HA 3.834 3.834 4.508 -0.674 RESID 129 (C): CA 59.306 59.306 59.636 -0.330 RESID 129 (C): CB 31.145 31.145 26.363 4.782 RESID 129 (C): H 9.321 9.321 8.770 0.551 RESID 130 (T): HA 4.057 4.057 3.995 0.062 RESID 130 (T): C 174.475 174.475 175.363 -0.888 RESID 130 (T): CA 65.880 65.880 65.732 0.148 RESID 130 (T): CB 69.861 69.861 68.851 1.010 RESID 131 (R): N 121.766 121.766 118.197 3.569 RESID 131 (R): HA 4.227 4.227 4.327 -0.100 RESID 131 (R): C 177.105 177.105 177.077 0.028 RESID 131 (R): CA 58.600 58.600 58.488 0.112 RESID 131 (R): CB 30.268 30.268 30.368 -0.100 RESID 131 (R): H 8.576 8.576 7.676 0.900 RESID 132 (C): N 118.032 118.032 114.139 3.893 RESID 132 (C): HA 4.902 4.902 4.787 0.115 RESID 132 (C): C 175.979 175.979 173.932 2.047 RESID 132 (C): CA 58.973 58.973 57.981 0.992 RESID 132 (C): CB 32.854 32.854 30.154 2.700 RESID 132 (C): H 8.114 8.114 7.597 0.517 RESID 133 (K): N 116.801 116.801 120.012 -3.211 RESID 133 (K): HA 4.144 4.144 4.074 0.070 RESID 133 (K): C 175.858 175.858 175.528 0.330 RESID 133 (K): CA 58.420 58.420 57.231 1.189 RESID 133 (K): CB 29.451 29.451 29.733 -0.282 RESID 133 (K): H 7.906 7.906 8.444 -0.538 RESID 134 (E): N 120.542 120.542 119.534 1.008 RESID 134 (E): HA 4.507 4.507 4.233 0.274 RESID 134 (E): C 175.591 175.591 176.829 -1.238 RESID 134 (E): CA 56.441 56.441 56.362 0.079 RESID 134 (E): CB 30.207 30.207 29.683 0.524 RESID 134 (E): H 8.320 8.320 8.574 -0.254 RESID 135 (S): N 115.552 115.552 113.779 1.773 RESID 135 (S): HA 4.200 4.200 4.445 -0.245 RESID 135 (S): C 173.845 173.845 173.296 0.549 RESID 135 (S): CA 60.404 60.404 58.463 1.941 RESID 135 (S): CB 62.981 62.981 62.699 0.282 RESID 135 (S): H 8.743 8.743 8.052 0.691 RESID 136 (A): N 123.966 123.966 123.105 0.861 RESID 136 (A): HA 3.877 3.877 4.439 -0.562 RESID 136 (A): C 174.859 174.859 175.639 -0.780 RESID 136 (A): CA 51.948 51.948 51.961 -0.013 RESID 136 (A): CB 21.189 21.189 20.432 0.757 RESID 136 (A): H 8.010 8.010 7.851 0.159 RESID 137 (D): N 117.152 117.152 118.774 -1.622 RESID 137 (D): HA 4.874 4.874 4.661 0.213 RESID 137 (D): C 174.877 174.877 174.144 0.733 RESID 137 (D): CA 55.116 55.116 54.085 1.031 RESID 137 (D): CB 46.980 46.980 40.489 6.491 RESID 137 (D): H 8.258 8.258 8.463 -0.205 RESID 138 (F): N 118.430 118.430 121.381 -2.951 RESID 138 (F): HA 5.002 5.002 4.936 0.066 RESID 138 (F): C 173.297 173.297 173.702 -0.405 RESID 138 (F): CA 57.244 57.244 57.695 -0.451 RESID 138 (F): CB 44.932 44.932 43.521 1.411 RESID 138 (F): H 8.615 8.615 8.101 0.514 RESID 139 (W): N 121.157 121.157 124.444 -3.287 RESID 139 (W): HA 5.355 5.355 5.312 0.043 RESID 139 (W): C 174.113 174.113 173.552 0.561 RESID 139 (W): CA 55.168 55.168 55.524 -0.356 RESID 139 (W): CB 33.026 33.026 33.931 -0.905 RESID 139 (W): H 9.008 9.008 9.432 -0.424 RESID 140 (C): N 126.488 126.488 125.038 1.450 RESID 140 (C): HA 4.653 4.653 4.524 0.129 RESID 140 (C): C 175.996 175.996 174.657 1.339 RESID 140 (C): CA 58.057 58.057 57.842 0.215 RESID 140 (C): CB 29.985 29.985 27.301 2.684 RESID 140 (C): H 7.982 7.982 8.114 -0.132 RESID 141 (F): N 127.320 127.320 127.925 -0.605 RESID 141 (F): HA 4.054 4.054 4.443 -0.389 RESID 141 (F): C 176.492 176.492 176.090 0.402 RESID 141 (F): CA 60.989 60.989 60.197 0.792 RESID 141 (F): CB 39.427 39.427 39.476 -0.049 RESID 141 (F): H 8.623 8.623 8.551 0.072 RESID 142 (E): N 121.219 121.219 118.127 3.092 RESID 142 (E): HA 4.050 4.050 3.782 0.268 RESID 142 (E): C 178.790 178.790 177.447 1.343 RESID 142 (E): CA 59.490 59.490 58.586 0.904 RESID 142 (E): CB 29.245 29.245 29.562 -0.317 RESID 142 (E): H 8.441 8.441 8.087 0.354 RESID 143 (C): N 121.077 121.077 116.230 4.847 RESID 143 (C): HA 4.097 4.097 4.238 -0.141 RESID 143 (C): C 175.405 175.405 175.010 0.395 RESID 143 (C): CA 62.325 62.325 59.210 3.115 RESID 143 (C): CB 29.885 29.885 27.462 2.423 RESID 143 (C): H 9.125 9.125 7.752 1.373 RESID 144 (E): N 115.953 115.953 115.928 0.025 RESID 144 (E): HA 2.998 2.998 4.001 -1.003 RESID 144 (E): C 175.136 175.136 174.878 0.258 RESID 144 (E): CA 56.911 56.911 57.080 -0.169 RESID 144 (E): CB 26.645 26.645 26.418 0.227 RESID 144 (E): H 7.450 7.450 8.010 -0.560 RESID 145 (Q): N 127.950 127.950 113.912 14.038 RESID 145 (Q): HA 4.614 4.614 4.810 -0.196 RESID 145 (Q): C 174.620 174.620 173.418 1.202 RESID 145 (Q): CA 54.350 54.350 53.503 0.847 RESID 145 (Q): CB 33.406 33.406 32.425 0.981 RESID 145 (Q): H 6.087 6.087 7.015 -0.928 RESID 146 (L): N 123.287 123.287 122.189 1.098 RESID 146 (L): HA 5.258 5.258 4.905 0.353 RESID 146 (L): C 177.273 177.273 175.457 1.816 RESID 146 (L): CA 53.666 53.666 55.007 -1.341 RESID 146 (L): CB 44.338 44.338 44.519 -0.181 RESID 146 (L): H 8.176 8.176 8.841 -0.665 RESID 147 (L): N 121.234 121.234 119.480 1.754 RESID 147 (L): HA 6.334 6.334 4.814 1.520 RESID 147 (L): C 178.354 178.354 174.915 3.439 RESID 147 (L): CA 53.639 53.639 53.645 -0.007 RESID 147 (L): CB 48.304 48.304 47.940 0.364 RESID 147 (L): H 9.059 9.059 9.333 -0.274 RESID 148 (C): N 122.206 122.206 114.392 7.814 RESID 148 (C): HA 5.211 5.211 5.174 0.037 RESID 148 (C): C 175.118 175.118 176.058 -0.940 RESID 148 (C): CA 58.640 58.640 56.169 2.471 RESID 148 (C): CB 32.059 32.059 30.990 1.069 RESID 148 (C): H 9.582 9.582 8.576 1.006 RESID 149 (A): N 122.507 122.507 123.933 -1.426 RESID 149 (A): HA 4.370 4.370 3.138 1.232 RESID 149 (A): C 179.847 179.847 179.195 0.652 RESID 149 (A): CA 56.405 56.405 55.498 0.907 RESID 149 (A): CB 18.503 18.503 18.396 0.107 RESID 149 (A): H 9.776 9.776 8.948 0.828 RESID 150 (K): N 119.596 119.596 117.945 1.651 RESID 150 (K): HA 4.266 4.266 4.177 0.089 RESID 150 (K): C 180.569 180.569 178.580 1.989 RESID 150 (K): CA 59.821 59.821 59.148 0.673 RESID 150 (K): CB 32.569 32.569 32.238 0.331 RESID 150 (K): H 8.171 8.171 8.353 -0.182 RESID 151 (C): N 126.383 126.383 119.557 6.826 RESID 151 (C): HA 4.079 4.079 4.271 -0.192 RESID 151 (C): C 178.531 178.531 176.592 1.939 RESID 151 (C): CA 65.292 65.292 63.033 2.259 RESID 151 (C): CB 30.203 30.203 25.979 4.224 RESID 151 (C): H 9.489 9.489 7.524 1.965 RESID 152 (F): N 121.096 121.096 120.415 0.681 RESID 152 (F): HA 4.065 4.065 3.988 0.077 RESID 152 (F): C 176.966 176.966 177.064 -0.098 RESID 152 (F): CA 61.296 61.296 62.140 -0.844 RESID 152 (F): CB 39.361 39.361 38.620 0.741 RESID 152 (F): H 9.550 9.550 9.079 0.471 RESID 153 (E): N 119.748 119.748 118.466 1.282 RESID 153 (E): HA 3.740 3.740 3.977 -0.237 RESID 153 (E): C 179.160 179.160 178.878 0.282 RESID 153 (E): CA 59.640 59.640 59.786 -0.146 RESID 153 (E): CB 29.344 29.344 29.476 -0.132 RESID 153 (E): H 7.999 7.999 7.737 0.262 RESID 154 (A): N 120.137 120.137 120.647 -0.510 RESID 154 (A): HA 3.911 3.911 4.213 -0.302 RESID 154 (A): C 178.305 178.305 179.937 -1.632 RESID 154 (A): CA 54.946 54.946 54.668 0.278 RESID 154 (A): CB 17.858 17.858 18.430 -0.572 RESID 154 (A): H 7.151 7.151 7.513 -0.362 RESID 155 (H): N 119.326 119.326 119.551 -0.225 RESID 155 (H): HA 4.067 4.067 4.315 -0.248 RESID 155 (H): C 175.549 175.549 177.811 -2.262 RESID 155 (H): CA 59.746 59.746 60.064 -0.318 RESID 155 (H): CB 28.308 28.308 29.727 -1.419 RESID 155 (H): H 8.275 8.275 8.815 -0.540 RESID 156 (Q): N 115.126 115.126 116.067 -0.941 RESID 156 (Q): HA 3.852 3.852 3.802 0.050 RESID 156 (Q): C 176.924 176.924 177.276 -0.352 RESID 156 (Q): CA 56.545 56.545 57.817 -1.272 RESID 156 (Q): CB 29.457 29.457 27.495 1.962 RESID 156 (Q): H 8.086 8.086 7.809 0.277 RESID 157 (W): N 118.772 118.772 119.025 -0.253 RESID 157 (W): HA 4.078 4.078 4.607 -0.529 RESID 157 (W): C 177.467 177.467 176.057 1.410 RESID 157 (W): CA 59.400 59.400 56.582 2.818 RESID 157 (W): CB 28.735 28.735 30.142 -1.407 RESID 157 (W): H 7.357 7.357 7.610 -0.253 RESID 158 (F): N 113.629 113.629 119.420 -5.791 RESID 158 (F): HA 4.308 4.308 4.234 0.074 RESID 158 (F): C 175.240 175.240 174.173 1.067 RESID 158 (F): CA 60.343 60.343 59.031 1.312 RESID 158 (F): CB 40.687 40.687 40.354 0.333 RESID 158 (F): H 7.467 7.467 8.205 -0.738 RESID 159 (L): N 118.844 118.844 115.522 3.322 RESID 159 (L): HA 4.197 4.197 4.277 -0.080 RESID 159 (L): C 175.720 175.720 174.247 1.473 RESID 159 (L): CA 53.597 53.597 53.464 0.133 RESID 159 (L): CB 44.008 44.008 43.569 0.439 RESID 159 (L): H 7.829 7.829 7.615 0.214 RESID 160 (K): N 120.779 120.779 119.816 0.963 RESID 160 (K): HA 4.260 4.260 4.414 -0.154 RESID 160 (K): C 175.019 175.019 175.011 0.008 RESID 160 (K): CA 55.074 55.074 55.637 -0.563 RESID 160 (K): CB 30.820 30.820 32.245 -1.425 RESID 160 (K): H 7.998 7.998 8.155 -0.157 RESID 161 (H): N 122.492 122.492 118.992 3.500 RESID 161 (H): HA 5.136 5.136 4.676 0.460 RESID 161 (H): C 175.562 175.562 173.396 2.166 RESID 161 (H): CA 52.168 52.168 53.969 -1.801 RESID 161 (H): CB 37.776 37.776 31.242 6.534 RESID 161 (H): H 8.329 8.329 7.972 0.357 RESID 162 (E): N 123.147 123.147 120.378 2.769 RESID 162 (E): HA 4.585 4.585 4.387 0.198 RESID 162 (E): C 174.307 174.307 175.485 -1.178 RESID 162 (E): CA 56.258 56.258 56.955 -0.697 RESID 162 (E): CB 30.185 30.185 30.236 -0.051 RESID 162 (E): H 9.339 9.339 8.672 0.667 RESID 163 (A): N 126.191 126.191 127.678 -1.487 RESID 163 (A): HA 5.196 5.196 4.632 0.564 RESID 163 (A): C 176.359 176.359 176.681 -0.322 RESID 163 (A): CA 51.434 51.434 51.199 0.235 RESID 163 (A): CB 22.964 22.964 21.939 1.025 RESID 163 (A): H 8.341 8.341 8.394 -0.053 RESID 164 (R): N 118.570 118.570 120.038 -1.468 RESID 164 (R): HA 5.330 5.330 4.986 0.344 RESID 164 (R): CA 52.977 52.977 52.907 0.070 RESID 164 (R): CB 32.337 32.337 33.025 -0.688 RESID 164 (R): H 8.956 8.956 9.313 -0.357 RESID 165 (P): HA 4.448 4.448 4.301 0.147 RESID 165 (P): C 177.148 177.148 176.139 1.009 RESID 165 (P): CA 62.074 62.074 62.768 -0.694 RESID 165 (P): CB 32.019 32.019 32.276 -0.257 RESID 166 (L): N 121.725 121.725 121.717 0.008 RESID 166 (L): HA 4.042 4.042 4.311 -0.269 RESID 166 (L): C 177.113 177.113 176.743 0.370 RESID 166 (L): CA 55.705 55.705 53.929 1.776 RESID 166 (L): CB 41.671 41.671 41.731 -0.060 RESID 166 (L): H 7.726 7.726 7.401 0.325 RESID 167 (A): N 122.489 122.489 121.784 0.705 RESID 167 (A): HA 4.352 4.352 4.179 0.173 RESID 167 (A): C 176.119 176.119 176.552 -0.433 RESID 167 (A): CA 51.891 51.891 51.943 -0.052 RESID 167 (A): CB 19.431 19.431 19.495 -0.064 RESID 167 (A): H 7.990 7.990 7.353 0.637 N HA C CA CB H RESID 120 (R): 2.310 -0.288 1.000 0.222 -0.359 0.024 RESID 121 (Q): 3.100 -0.200 0.689 -0.093 0.100 -0.047 RESID 122 (I): 5.761 -0.465 1.230 0.324 -0.549 0.601 RESID 123 (V): 5.958 -0.430 0.894 1.157 -0.445 -0.107 RESID 124 (D): 4.017 -0.329 1.076 0.860 -2.400 -0.051 RESID 125 (A): 2.027 -0.205 1.025 0.519 -0.335 -0.078 RESID 126 (Q): -2.016 -0.139 1.616 0.531 -0.510 0.020 RESID 127 (A): 1.965 -0.413 1.117 0.327 -0.258 -0.258 RESID 128 (V): 1.307 0.060 -0.648 -1.210 -0.336 -0.007 RESID 129 (C): -2.282 -0.674 ----- -0.330 4.782 0.551 RESID 130 (T): ----- 0.062 -0.888 0.148 1.010 ----- RESID 131 (R): 3.569 -0.100 0.028 0.112 -0.100 0.900 RESID 132 (C): 3.893 0.115 2.047 0.992 2.700 0.517 RESID 133 (K): -3.211 0.070 0.330 1.189 -0.282 -0.538 RESID 134 (E): 1.008 0.274 -1.238 0.079 0.524 -0.254 RESID 135 (S): 1.773 -0.245 0.549 1.941 0.282 0.691 RESID 136 (A): 0.861 -0.562 -0.780 -0.013 0.757 0.159 RESID 137 (D): -1.622 0.213 0.733 1.031 6.491 -0.205 RESID 138 (F): -2.951 0.066 -0.405 -0.451 1.411 0.514 RESID 139 (W): -3.287 0.043 0.561 -0.356 -0.905 -0.424 RESID 140 (C): 1.450 0.129 1.339 0.215 2.684 -0.132 RESID 141 (F): -0.605 -0.389 0.402 0.792 -0.049 0.072 RESID 142 (E): 3.092 0.268 1.343 0.904 -0.317 0.354 RESID 143 (C): 4.847 -0.141 0.395 3.115 2.423 1.373 RESID 144 (E): 0.025 -1.003 0.258 -0.169 0.227 -0.560 RESID 145 (Q): 14.038 -0.196 1.202 0.847 0.981 -0.928 RESID 146 (L): 1.098 0.353 1.816 -1.341 -0.181 -0.665 RESID 147 (L): 1.754 1.520 3.439 -0.007 0.364 -0.274 RESID 148 (C): 7.814 0.037 -0.940 2.471 1.069 1.006 RESID 149 (A): -1.426 1.232 0.652 0.907 0.107 0.828 RESID 150 (K): 1.651 0.089 1.989 0.673 0.331 -0.182 RESID 151 (C): 6.826 -0.192 1.939 2.259 4.224 1.965 RESID 152 (F): 0.681 0.077 -0.098 -0.844 0.741 0.471 RESID 153 (E): 1.282 -0.237 0.282 -0.146 -0.132 0.262 RESID 154 (A): -0.510 -0.302 -1.632 0.278 -0.572 -0.362 RESID 155 (H): -0.225 -0.248 -2.262 -0.318 -1.419 -0.540 RESID 156 (Q): -0.941 0.050 -0.352 -1.272 1.962 0.277 RESID 157 (W): -0.253 -0.529 1.410 2.818 -1.407 -0.253 RESID 158 (F): -5.791 0.074 1.067 1.312 0.333 -0.738 RESID 159 (L): 3.322 -0.080 1.473 0.133 0.439 0.214 RESID 160 (K): 0.963 -0.154 0.008 -0.563 -1.425 -0.157 RESID 161 (H): 3.500 0.460 2.166 -1.801 6.534 0.357 RESID 162 (E): 2.769 0.198 -1.178 -0.697 -0.051 0.667 RESID 163 (A): -1.487 0.564 -0.322 0.235 1.025 -0.053 RESID 164 (R): -1.468 0.344 ----- 0.070 -0.688 -0.357 RESID 165 (P): ----- 0.147 1.009 -0.694 -0.257 ----- RESID 166 (L): 0.008 -0.269 0.370 1.776 -0.060 0.325 RESID 167 (A): 0.705 0.173 -0.433 -0.052 -0.064 0.637 DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 46 Average Difference: -1.420 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 49 Average Difference: 0.031 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 47 Average Difference: -0.526 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 49 Average Difference: -0.381 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.884 ppm Count: 49 Average Difference: -0.560 +/- 1.817 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 46 Average Difference: -0.122 +/- 0.567 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.850 -0.334 RESID 119 (S): C 174.373 174.373 174.513 -0.140 RESID 119 (S): CA 58.252 58.252 58.100 0.152 RESID 119 (S): CB 63.971 63.971 64.690 -0.719 RESID 120 (R): N 122.929 122.929 121.918 1.011 RESID 120 (R): HA 4.274 4.274 4.474 -0.200 RESID 120 (R): C 175.956 175.956 174.966 0.990 RESID 120 (R): CA 56.338 56.338 55.355 0.983 RESID 120 (R): CB 30.828 30.828 31.635 -0.807 RESID 120 (R): H 8.443 8.443 8.730 -0.287 RESID 121 (Q): N 122.311 122.311 119.164 3.147 RESID 121 (Q): HA 4.255 4.255 4.524 -0.269 RESID 121 (Q): C 175.601 175.601 175.755 -0.154 RESID 121 (Q): CA 55.860 55.860 55.817 0.043 RESID 121 (Q): CB 29.407 29.407 28.584 0.823 RESID 121 (Q): H 8.402 8.402 8.578 -0.176 RESID 122 (I): N 122.800 122.800 116.808 5.992 RESID 122 (I): HA 4.087 4.087 4.770 -0.683 RESID 122 (I): C 176.028 176.028 175.102 0.926 RESID 122 (I): CA 60.997 60.997 59.784 1.213 RESID 122 (I): CB 38.487 38.487 39.826 -1.339 RESID 122 (I): H 8.134 8.134 7.943 0.191 RESID 123 (V): N 123.781 123.781 120.447 3.334 RESID 123 (V): HA 4.063 4.063 4.521 -0.458 RESID 123 (V): C 175.544 175.544 174.222 1.322 RESID 123 (V): CA 62.081 62.081 62.283 -0.202 RESID 123 (V): CB 32.741 32.741 35.125 -2.384 RESID 123 (V): H 8.093 8.093 8.697 -0.604 RESID 124 (D): N 124.076 124.076 125.462 -1.386 RESID 124 (D): HA 4.539 4.539 5.007 -0.468 RESID 124 (D): C 175.736 175.736 174.861 0.875 RESID 124 (D): CA 54.182 54.182 53.379 0.803 RESID 124 (D): CB 41.273 41.273 42.123 -0.850 RESID 124 (D): H 8.218 8.218 8.331 -0.113 RESID 125 (A): N 124.017 124.017 122.104 1.913 RESID 125 (A): HA 4.228 4.228 4.652 -0.424 RESID 125 (A): C 177.525 177.525 176.413 1.112 RESID 125 (A): CA 52.807 52.807 51.644 1.163 RESID 125 (A): CB 19.142 19.142 19.416 -0.274 RESID 125 (A): H 8.180 8.180 8.218 -0.038 RESID 126 (Q): N 118.017 118.017 122.487 -4.470 RESID 126 (Q): HA 4.275 4.275 4.448 -0.173 RESID 126 (Q): C 175.476 175.476 174.165 1.311 RESID 126 (Q): CA 55.585 55.585 54.848 0.737 RESID 126 (Q): CB 29.361 29.361 30.512 -1.151 RESID 126 (Q): H 8.236 8.236 8.314 -0.078 RESID 127 (A): N 125.934 125.934 123.781 2.153 RESID 127 (A): HA 4.384 4.384 4.835 -0.451 RESID 127 (A): C 176.877 176.877 175.605 1.272 RESID 127 (A): CA 51.931 51.931 51.586 0.346 RESID 127 (A): CB 19.383 19.383 20.123 -0.741 RESID 127 (A): H 8.190 8.190 8.464 -0.274 RESID 128 (V): N 119.245 119.245 117.959 1.286 RESID 128 (V): HA 4.534 4.534 4.480 0.054 RESID 128 (V): C 173.782 173.782 174.434 -0.652 RESID 128 (V): CA 59.740 59.740 60.969 -1.229 RESID 128 (V): CB 34.861 34.861 35.114 -0.253 RESID 128 (V): H 8.090 8.090 8.092 -0.002 RESID 129 (C): N 124.764 124.764 126.732 -1.968 RESID 129 (C): HA 3.834 3.834 4.521 -0.687 RESID 129 (C): CA 59.306 59.306 59.739 -0.433 RESID 129 (C): CB 31.145 31.145 26.101 5.044 RESID 129 (C): H 9.321 9.321 8.774 0.547 RESID 130 (T): HA 4.057 4.057 4.017 0.040 RESID 130 (T): C 174.475 174.475 175.423 -0.948 RESID 130 (T): CA 65.880 65.880 64.917 0.963 RESID 130 (T): CB 69.861 69.861 68.990 0.871 RESID 131 (R): N 121.766 121.766 119.228 2.538 RESID 131 (R): HA 4.227 4.227 4.254 -0.027 RESID 131 (R): C 177.105 177.105 176.920 0.185 RESID 131 (R): CA 58.600 58.600 58.497 0.103 RESID 131 (R): CB 30.268 30.268 30.752 -0.484 RESID 131 (R): H 8.576 8.576 8.095 0.481 RESID 132 (C): N 118.032 118.032 113.104 4.928 RESID 132 (C): HA 4.902 4.902 4.811 0.091 RESID 132 (C): C 175.979 175.979 173.697 2.282 RESID 132 (C): CA 58.973 58.973 57.972 1.000 RESID 132 (C): CB 32.854 32.854 30.091 2.763 RESID 132 (C): H 8.114 8.114 7.728 0.386 RESID 133 (K): N 116.801 116.801 119.988 -3.187 RESID 133 (K): HA 4.144 4.144 4.076 0.068 RESID 133 (K): C 175.858 175.858 175.561 0.297 RESID 133 (K): CA 58.420 58.420 57.246 1.174 RESID 133 (K): CB 29.451 29.451 29.692 -0.241 RESID 133 (K): H 7.906 7.906 8.450 -0.544 RESID 134 (E): N 120.542 120.542 119.580 0.962 RESID 134 (E): HA 4.507 4.507 4.234 0.273 RESID 134 (E): C 175.591 175.591 176.861 -1.270 RESID 134 (E): CA 56.441 56.441 56.409 0.032 RESID 134 (E): CB 30.207 30.207 29.627 0.580 RESID 134 (E): H 8.320 8.320 8.599 -0.279 RESID 135 (S): N 115.552 115.552 113.422 2.130 RESID 135 (S): HA 4.200 4.200 4.448 -0.248 RESID 135 (S): C 173.845 173.845 173.537 0.308 RESID 135 (S): CA 60.404 60.404 58.972 1.432 RESID 135 (S): CB 62.981 62.981 62.371 0.610 RESID 135 (S): H 8.743 8.743 8.059 0.684 RESID 136 (A): N 123.966 123.966 122.452 1.514 RESID 136 (A): HA 3.877 3.877 4.428 -0.551 RESID 136 (A): C 174.859 174.859 176.110 -1.251 RESID 136 (A): CA 51.948 51.948 51.880 0.068 RESID 136 (A): CB 21.189 21.189 20.527 0.662 RESID 136 (A): H 8.010 8.010 7.999 0.011 RESID 137 (D): N 117.152 117.152 119.924 -2.772 RESID 137 (D): HA 4.874 4.874 4.883 -0.009 RESID 137 (D): C 174.877 174.877 174.159 0.718 RESID 137 (D): CA 55.116 55.116 54.415 0.701 RESID 137 (D): CB 46.980 46.980 41.005 5.974 RESID 137 (D): H 8.258 8.258 8.439 -0.181 RESID 138 (F): N 118.430 118.430 122.152 -3.722 RESID 138 (F): HA 5.002 5.002 4.890 0.112 RESID 138 (F): C 173.297 173.297 173.484 -0.187 RESID 138 (F): CA 57.244 57.244 57.545 -0.301 RESID 138 (F): CB 44.932 44.932 43.585 1.347 RESID 138 (F): H 8.615 8.615 8.039 0.576 RESID 139 (W): N 121.157 121.157 124.504 -3.347 RESID 139 (W): HA 5.355 5.355 5.308 0.047 RESID 139 (W): C 174.113 174.113 173.592 0.521 RESID 139 (W): CA 55.168 55.168 55.520 -0.352 RESID 139 (W): CB 33.026 33.026 33.904 -0.878 RESID 139 (W): H 9.008 9.008 9.368 -0.360 RESID 140 (C): N 126.488 126.488 125.052 1.436 RESID 140 (C): HA 4.653 4.653 4.505 0.148 RESID 140 (C): C 175.996 175.996 174.598 1.398 RESID 140 (C): CA 58.057 58.057 57.857 0.200 RESID 140 (C): CB 29.985 29.985 27.407 2.579 RESID 140 (C): H 7.982 7.982 8.130 -0.148 RESID 141 (F): N 127.320 127.320 127.913 -0.593 RESID 141 (F): HA 4.054 4.054 4.494 -0.440 RESID 141 (F): C 176.492 176.492 176.074 0.418 RESID 141 (F): CA 60.989 60.989 59.803 1.186 RESID 141 (F): CB 39.427 39.427 39.502 -0.075 RESID 141 (F): H 8.623 8.623 8.543 0.080 RESID 142 (E): N 121.219 121.219 118.160 3.059 RESID 142 (E): HA 4.050 4.050 3.894 0.156 RESID 142 (E): C 178.790 178.790 177.677 1.113 RESID 142 (E): CA 59.490 59.490 58.507 0.983 RESID 142 (E): CB 29.245 29.245 29.687 -0.442 RESID 142 (E): H 8.441 8.441 8.318 0.123 RESID 143 (C): N 121.077 121.077 116.344 4.733 RESID 143 (C): HA 4.097 4.097 4.236 -0.139 RESID 143 (C): C 175.405 175.405 174.973 0.432 RESID 143 (C): CA 62.325 62.325 59.247 3.078 RESID 143 (C): CB 29.885 29.885 27.441 2.445 RESID 143 (C): H 9.125 9.125 7.743 1.382 RESID 144 (E): N 115.953 115.953 115.964 -0.011 RESID 144 (E): HA 2.998 2.998 4.041 -1.043 RESID 144 (E): C 175.136 175.136 174.893 0.243 RESID 144 (E): CA 56.911 56.911 57.082 -0.171 RESID 144 (E): CB 26.645 26.645 26.399 0.246 RESID 144 (E): H 7.450 7.450 8.029 -0.579 RESID 145 (Q): N 127.950 127.950 113.904 14.046 RESID 145 (Q): HA 4.614 4.614 4.823 -0.209 RESID 145 (Q): C 174.620 174.620 173.430 1.190 RESID 145 (Q): CA 54.350 54.350 53.559 0.790 RESID 145 (Q): CB 33.406 33.406 32.436 0.970 RESID 145 (Q): H 6.087 6.087 7.014 -0.927 RESID 146 (L): N 123.287 123.287 122.241 1.046 RESID 146 (L): HA 5.258 5.258 4.918 0.340 RESID 146 (L): C 177.273 177.273 175.467 1.806 RESID 146 (L): CA 53.666 53.666 55.022 -1.356 RESID 146 (L): CB 44.338 44.338 44.504 -0.166 RESID 146 (L): H 8.176 8.176 8.844 -0.668 RESID 147 (L): N 121.234 121.234 119.553 1.681 RESID 147 (L): HA 6.334 6.334 4.815 1.519 RESID 147 (L): C 178.354 178.354 174.921 3.433 RESID 147 (L): CA 53.639 53.639 53.629 0.010 RESID 147 (L): CB 48.304 48.304 47.934 0.370 RESID 147 (L): H 9.059 9.059 9.347 -0.288 RESID 148 (C): N 122.206 122.206 114.408 7.798 RESID 148 (C): HA 5.211 5.211 5.164 0.047 RESID 148 (C): C 175.118 175.118 176.068 -0.950 RESID 148 (C): CA 58.640 58.640 56.162 2.478 RESID 148 (C): CB 32.059 32.059 30.974 1.085 RESID 148 (C): H 9.582 9.582 8.575 1.007 RESID 149 (A): N 122.507 122.507 123.945 -1.438 RESID 149 (A): HA 4.370 4.370 3.146 1.224 RESID 149 (A): C 179.847 179.847 179.201 0.646 RESID 149 (A): CA 56.405 56.405 55.505 0.900 RESID 149 (A): CB 18.503 18.503 18.381 0.122 RESID 149 (A): H 9.776 9.776 8.940 0.836 RESID 150 (K): N 119.596 119.596 117.973 1.623 RESID 150 (K): HA 4.266 4.266 4.194 0.072 RESID 150 (K): C 180.569 180.569 178.613 1.956 RESID 150 (K): CA 59.821 59.821 59.152 0.669 RESID 150 (K): CB 32.569 32.569 32.243 0.326 RESID 150 (K): H 8.171 8.171 8.368 -0.197 RESID 151 (C): N 126.383 126.383 119.568 6.815 RESID 151 (C): HA 4.079 4.079 4.276 -0.197 RESID 151 (C): C 178.531 178.531 176.607 1.924 RESID 151 (C): CA 65.292 65.292 63.090 2.202 RESID 151 (C): CB 30.203 30.203 25.971 4.232 RESID 151 (C): H 9.489 9.489 7.520 1.969 RESID 152 (F): N 121.096 121.096 120.458 0.638 RESID 152 (F): HA 4.065 4.065 3.978 0.087 RESID 152 (F): C 176.966 176.966 177.049 -0.083 RESID 152 (F): CA 61.296 61.296 62.223 -0.927 RESID 152 (F): CB 39.361 39.361 38.624 0.737 RESID 152 (F): H 9.550 9.550 9.083 0.467 RESID 153 (E): N 119.748 119.748 118.296 1.452 RESID 153 (E): HA 3.740 3.740 3.975 -0.235 RESID 153 (E): C 179.160 179.160 178.980 0.180 RESID 153 (E): CA 59.640 59.640 59.668 -0.028 RESID 153 (E): CB 29.344 29.344 29.361 -0.017 RESID 153 (E): H 7.999 7.999 7.757 0.242 RESID 154 (A): N 120.137 120.137 120.603 -0.466 RESID 154 (A): HA 3.911 3.911 4.345 -0.434 RESID 154 (A): C 178.305 178.305 179.955 -1.650 RESID 154 (A): CA 54.946 54.946 54.639 0.307 RESID 154 (A): CB 17.858 17.858 18.501 -0.643 RESID 154 (A): H 7.151 7.151 7.561 -0.410 RESID 155 (H): N 119.326 119.326 119.682 -0.356 RESID 155 (H): HA 4.067 4.067 4.304 -0.237 RESID 155 (H): C 175.549 175.549 177.775 -2.226 RESID 155 (H): CA 59.746 59.746 59.940 -0.194 RESID 155 (H): CB 28.308 28.308 29.713 -1.405 RESID 155 (H): H 8.275 8.275 8.766 -0.491 RESID 156 (Q): N 115.126 115.126 116.281 -1.155 RESID 156 (Q): HA 3.852 3.852 3.832 0.020 RESID 156 (Q): C 176.924 176.924 177.725 -0.801 RESID 156 (Q): CA 56.545 56.545 57.616 -1.071 RESID 156 (Q): CB 29.457 29.457 27.541 1.917 RESID 156 (Q): H 8.086 8.086 7.938 0.148 RESID 157 (W): N 118.772 118.772 119.806 -1.034 RESID 157 (W): HA 4.078 4.078 4.576 -0.498 RESID 157 (W): C 177.467 177.467 176.002 1.465 RESID 157 (W): CA 59.400 59.400 57.169 2.231 RESID 157 (W): CB 28.735 28.735 30.887 -2.152 RESID 157 (W): H 7.357 7.357 7.459 -0.102 RESID 158 (F): N 113.629 113.629 118.957 -5.328 RESID 158 (F): HA 4.308 4.308 3.995 0.313 RESID 158 (F): C 175.240 175.240 174.166 1.074 RESID 158 (F): CA 60.343 60.343 59.058 1.285 RESID 158 (F): CB 40.687 40.687 40.163 0.524 RESID 158 (F): H 7.467 7.467 8.066 -0.599 RESID 159 (L): N 118.844 118.844 115.274 3.570 RESID 159 (L): HA 4.197 4.197 4.281 -0.084 RESID 159 (L): C 175.720 175.720 174.195 1.525 RESID 159 (L): CA 53.597 53.597 53.363 0.234 RESID 159 (L): CB 44.008 44.008 43.554 0.454 RESID 159 (L): H 7.829 7.829 7.549 0.280 RESID 160 (K): N 120.779 120.779 119.771 1.008 RESID 160 (K): HA 4.260 4.260 4.416 -0.156 RESID 160 (K): C 175.019 175.019 175.007 0.012 RESID 160 (K): CA 55.074 55.074 55.631 -0.557 RESID 160 (K): CB 30.820 30.820 32.252 -1.431 RESID 160 (K): H 7.998 7.998 8.149 -0.151 RESID 161 (H): N 122.492 122.492 119.058 3.434 RESID 161 (H): HA 5.136 5.136 4.667 0.469 RESID 161 (H): C 175.562 175.562 173.352 2.210 RESID 161 (H): CA 52.168 52.168 53.930 -1.762 RESID 161 (H): CB 37.776 37.776 31.252 6.524 RESID 161 (H): H 8.329 8.329 7.964 0.365 RESID 162 (E): N 123.147 123.147 120.371 2.776 RESID 162 (E): HA 4.585 4.585 4.379 0.206 RESID 162 (E): C 174.307 174.307 175.409 -1.102 RESID 162 (E): CA 56.258 56.258 56.876 -0.618 RESID 162 (E): CB 30.185 30.185 30.192 -0.007 RESID 162 (E): H 9.339 9.339 8.660 0.679 RESID 163 (A): N 126.191 126.191 127.790 -1.599 RESID 163 (A): HA 5.196 5.196 4.622 0.574 RESID 163 (A): C 176.359 176.359 176.671 -0.312 RESID 163 (A): CA 51.434 51.434 51.197 0.237 RESID 163 (A): CB 22.964 22.964 21.912 1.052 RESID 163 (A): H 8.341 8.341 8.390 -0.049 RESID 164 (R): N 118.570 118.570 120.362 -1.792 RESID 164 (R): HA 5.330 5.330 5.003 0.327 RESID 164 (R): CA 52.977 52.977 52.733 0.245 RESID 164 (R): CB 32.337 32.337 32.732 -0.395 RESID 164 (R): H 8.956 8.956 9.321 -0.365 RESID 165 (P): HA 4.448 4.448 4.421 0.027 RESID 165 (P): C 177.148 177.148 176.064 1.084 RESID 165 (P): CA 62.074 62.074 62.606 -0.532 RESID 165 (P): CB 32.019 32.019 32.087 -0.068 RESID 166 (L): N 121.725 121.725 120.601 1.124 RESID 166 (L): HA 4.042 4.042 4.329 -0.287 RESID 166 (L): C 177.113 177.113 176.473 0.640 RESID 166 (L): CA 55.705 55.705 53.937 1.768 RESID 166 (L): CB 41.671 41.671 41.318 0.353 RESID 166 (L): H 7.726 7.726 7.740 -0.014 RESID 167 (A): N 122.489 122.489 121.695 0.794 RESID 167 (A): HA 4.352 4.352 4.244 0.108 RESID 167 (A): C 176.119 176.119 176.958 -0.839 RESID 167 (A): CA 51.891 51.891 51.672 0.218 RESID 167 (A): CB 19.431 19.431 19.553 -0.122 RESID 167 (A): H 7.990 7.990 7.417 0.573 N HA C CA CB H RESID 120 (R): 1.011 -0.200 0.990 0.983 -0.807 -0.287 RESID 121 (Q): 3.147 -0.269 -0.154 0.043 0.823 -0.176 RESID 122 (I): 5.992 -0.683 0.926 1.213 -1.339 0.191 RESID 123 (V): 3.334 -0.458 1.322 -0.202 -2.384 -0.604 RESID 124 (D): -1.386 -0.468 0.875 0.803 -0.850 -0.113 RESID 125 (A): 1.913 -0.424 1.112 1.163 -0.274 -0.038 RESID 126 (Q): -4.470 -0.173 1.311 0.737 -1.151 -0.078 RESID 127 (A): 2.153 -0.451 1.272 0.346 -0.741 -0.274 RESID 128 (V): 1.286 0.054 -0.652 -1.229 -0.253 -0.002 RESID 129 (C): -1.968 -0.687 ----- -0.433 5.044 0.547 RESID 130 (T): ----- 0.040 -0.948 0.963 0.871 ----- RESID 131 (R): 2.538 -0.027 0.185 0.103 -0.484 0.481 RESID 132 (C): 4.928 0.091 2.282 1.000 2.763 0.386 RESID 133 (K): -3.187 0.068 0.297 1.174 -0.241 -0.544 RESID 134 (E): 0.962 0.273 -1.270 0.032 0.580 -0.279 RESID 135 (S): 2.130 -0.248 0.308 1.432 0.610 0.684 RESID 136 (A): 1.514 -0.551 -1.251 0.068 0.662 0.011 RESID 137 (D): -2.772 -0.009 0.718 0.701 5.974 -0.181 RESID 138 (F): -3.722 0.112 -0.187 -0.301 1.347 0.576 RESID 139 (W): -3.347 0.047 0.521 -0.352 -0.878 -0.360 RESID 140 (C): 1.436 0.148 1.398 0.200 2.579 -0.148 RESID 141 (F): -0.593 -0.440 0.418 1.186 -0.075 0.080 RESID 142 (E): 3.059 0.156 1.113 0.983 -0.442 0.123 RESID 143 (C): 4.733 -0.139 0.432 3.078 2.445 1.382 RESID 144 (E): -0.011 -1.043 0.243 -0.171 0.246 -0.579 RESID 145 (Q): 14.046 -0.209 1.190 0.790 0.970 -0.927 RESID 146 (L): 1.046 0.340 1.806 -1.356 -0.166 -0.668 RESID 147 (L): 1.681 1.519 3.433 0.010 0.370 -0.288 RESID 148 (C): 7.798 0.047 -0.950 2.478 1.085 1.007 RESID 149 (A): -1.438 1.224 0.646 0.900 0.122 0.836 RESID 150 (K): 1.623 0.072 1.956 0.669 0.326 -0.197 RESID 151 (C): 6.815 -0.197 1.924 2.202 4.232 1.969 RESID 152 (F): 0.638 0.087 -0.083 -0.927 0.737 0.467 RESID 153 (E): 1.452 -0.235 0.180 -0.028 -0.017 0.242 RESID 154 (A): -0.466 -0.434 -1.650 0.307 -0.643 -0.410 RESID 155 (H): -0.356 -0.237 -2.226 -0.194 -1.405 -0.491 RESID 156 (Q): -1.155 0.020 -0.801 -1.071 1.917 0.148 RESID 157 (W): -1.034 -0.498 1.465 2.231 -2.152 -0.102 RESID 158 (F): -5.328 0.313 1.074 1.285 0.524 -0.599 RESID 159 (L): 3.570 -0.084 1.525 0.234 0.454 0.280 RESID 160 (K): 1.008 -0.156 0.012 -0.557 -1.431 -0.151 RESID 161 (H): 3.434 0.469 2.210 -1.762 6.524 0.365 RESID 162 (E): 2.776 0.206 -1.102 -0.618 -0.007 0.679 RESID 163 (A): -1.599 0.574 -0.312 0.237 1.052 -0.049 RESID 164 (R): -1.792 0.327 ----- 0.245 -0.395 -0.365 RESID 165 (P): ----- 0.027 1.084 -0.532 -0.068 ----- RESID 166 (L): 1.124 -0.287 0.640 1.768 0.353 -0.014 RESID 167 (A): 0.794 0.108 -0.839 0.218 -0.122 0.573 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 46 Average Difference: -1.159 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 49 Average Difference: 0.053 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 47 Average Difference: -0.475 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 49 Average Difference: -0.412 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.898 ppm Count: 49 Average Difference: -0.522 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 46 Average Difference: -0.067 +/- 0.557 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.565 -0.049 RESID 119 (S): C 174.373 174.373 174.612 -0.239 RESID 119 (S): CA 58.252 58.252 58.416 -0.164 RESID 119 (S): CB 63.971 63.971 63.410 0.561 RESID 120 (R): N 122.929 122.929 122.210 0.719 RESID 120 (R): HA 4.274 4.274 4.116 0.158 RESID 120 (R): C 175.956 175.956 174.941 1.015 RESID 120 (R): CA 56.338 56.338 57.371 -1.033 RESID 120 (R): CB 30.828 30.828 29.799 1.029 RESID 120 (R): H 8.443 8.443 8.656 -0.213 RESID 121 (Q): N 122.311 122.311 118.959 3.352 RESID 121 (Q): HA 4.255 4.255 4.450 -0.195 RESID 121 (Q): C 175.601 175.601 174.844 0.757 RESID 121 (Q): CA 55.860 55.860 55.831 0.029 RESID 121 (Q): CB 29.407 29.407 28.481 0.926 RESID 121 (Q): H 8.402 8.402 8.582 -0.180 RESID 122 (I): N 122.800 122.800 115.960 6.840 RESID 122 (I): HA 4.087 4.087 4.608 -0.521 RESID 122 (I): C 176.028 176.028 175.582 0.446 RESID 122 (I): CA 60.997 60.997 59.797 1.200 RESID 122 (I): CB 38.487 38.487 39.796 -1.309 RESID 122 (I): H 8.134 8.134 7.749 0.385 RESID 123 (V): N 123.781 123.781 120.381 3.400 RESID 123 (V): HA 4.063 4.063 4.212 -0.149 RESID 123 (V): C 175.544 175.544 175.168 0.376 RESID 123 (V): CA 62.081 62.081 62.762 -0.681 RESID 123 (V): CB 32.741 32.741 32.459 0.282 RESID 123 (V): H 8.093 8.093 8.224 -0.131 RESID 124 (D): N 124.076 124.076 123.245 0.831 RESID 124 (D): HA 4.539 4.539 4.689 -0.150 RESID 124 (D): C 175.736 175.736 175.046 0.690 RESID 124 (D): CA 54.182 54.182 53.521 0.661 RESID 124 (D): CB 41.273 41.273 42.761 -1.488 RESID 124 (D): H 8.218 8.218 8.194 0.024 RESID 125 (A): N 124.017 124.017 122.576 1.441 RESID 125 (A): HA 4.228 4.228 4.186 0.042 RESID 125 (A): C 177.525 177.525 176.622 0.903 RESID 125 (A): CA 52.807 52.807 53.029 -0.222 RESID 125 (A): CB 19.142 19.142 19.326 -0.184 RESID 125 (A): H 8.180 8.180 8.144 0.036 RESID 126 (Q): N 118.017 118.017 120.058 -2.041 RESID 126 (Q): HA 4.275 4.275 4.510 -0.235 RESID 126 (Q): C 175.476 175.476 174.031 1.445 RESID 126 (Q): CA 55.585 55.585 54.636 0.949 RESID 126 (Q): CB 29.361 29.361 30.311 -0.950 RESID 126 (Q): H 8.236 8.236 8.329 -0.093 RESID 127 (A): N 125.934 125.934 123.876 2.058 RESID 127 (A): HA 4.384 4.384 4.594 -0.210 RESID 127 (A): C 176.877 176.877 175.926 0.951 RESID 127 (A): CA 51.931 51.931 52.208 -0.277 RESID 127 (A): CB 19.383 19.383 19.129 0.254 RESID 127 (A): H 8.190 8.190 8.528 -0.338 RESID 128 (V): N 119.245 119.245 118.057 1.188 RESID 128 (V): HA 4.534 4.534 4.466 0.068 RESID 128 (V): C 173.782 173.782 174.429 -0.647 RESID 128 (V): CA 59.740 59.740 60.816 -1.076 RESID 128 (V): CB 34.861 34.861 35.420 -0.559 RESID 128 (V): H 8.090 8.090 7.999 0.091 RESID 129 (C): N 124.764 124.764 127.083 -2.319 RESID 129 (C): HA 3.834 3.834 4.516 -0.682 RESID 129 (C): CA 59.306 59.306 59.552 -0.246 RESID 129 (C): CB 31.145 31.145 26.182 4.963 RESID 129 (C): H 9.321 9.321 8.770 0.551 RESID 130 (T): HA 4.057 4.057 3.975 0.082 RESID 130 (T): C 174.475 174.475 175.895 -1.420 RESID 130 (T): CA 65.880 65.880 66.107 -0.227 RESID 130 (T): CB 69.861 69.861 68.812 1.049 RESID 131 (R): N 121.766 121.766 119.037 2.729 RESID 131 (R): HA 4.227 4.227 4.269 -0.042 RESID 131 (R): C 177.105 177.105 176.921 0.184 RESID 131 (R): CA 58.600 58.600 58.376 0.224 RESID 131 (R): CB 30.268 30.268 30.336 -0.068 RESID 131 (R): H 8.576 8.576 7.673 0.903 RESID 132 (C): N 118.032 118.032 113.688 4.344 RESID 132 (C): HA 4.902 4.902 4.732 0.170 RESID 132 (C): C 175.979 175.979 174.086 1.893 RESID 132 (C): CA 58.973 58.973 58.101 0.872 RESID 132 (C): CB 32.854 32.854 30.170 2.684 RESID 132 (C): H 8.114 8.114 7.619 0.495 RESID 133 (K): N 116.801 116.801 119.944 -3.143 RESID 133 (K): HA 4.144 4.144 4.081 0.063 RESID 133 (K): C 175.858 175.858 175.533 0.325 RESID 133 (K): CA 58.420 58.420 57.228 1.192 RESID 133 (K): CB 29.451 29.451 29.693 -0.242 RESID 133 (K): H 7.906 7.906 8.438 -0.532 RESID 134 (E): N 120.542 120.542 119.593 0.949 RESID 134 (E): HA 4.507 4.507 4.234 0.273 RESID 134 (E): C 175.591 175.591 176.864 -1.273 RESID 134 (E): CA 56.441 56.441 56.349 0.092 RESID 134 (E): CB 30.207 30.207 29.651 0.557 RESID 134 (E): H 8.320 8.320 8.583 -0.263 RESID 135 (S): N 115.552 115.552 113.827 1.725 RESID 135 (S): HA 4.200 4.200 4.457 -0.257 RESID 135 (S): C 173.845 173.845 173.242 0.603 RESID 135 (S): CA 60.404 60.404 58.759 1.645 RESID 135 (S): CB 62.981 62.981 62.525 0.456 RESID 135 (S): H 8.743 8.743 8.049 0.694 RESID 136 (A): N 123.966 123.966 122.630 1.336 RESID 136 (A): HA 3.877 3.877 4.451 -0.574 RESID 136 (A): C 174.859 174.859 175.943 -1.084 RESID 136 (A): CA 51.948 51.948 51.879 0.069 RESID 136 (A): CB 21.189 21.189 20.415 0.774 RESID 136 (A): H 8.010 8.010 7.996 0.014 RESID 137 (D): N 117.152 117.152 119.891 -2.739 RESID 137 (D): HA 4.874 4.874 4.913 -0.039 RESID 137 (D): C 174.877 174.877 174.191 0.686 RESID 137 (D): CA 55.116 55.116 54.233 0.883 RESID 137 (D): CB 46.980 46.980 40.830 6.150 RESID 137 (D): H 8.258 8.258 8.457 -0.199 RESID 138 (F): N 118.430 118.430 121.842 -3.412 RESID 138 (F): HA 5.002 5.002 4.880 0.122 RESID 138 (F): C 173.297 173.297 173.540 -0.243 RESID 138 (F): CA 57.244 57.244 57.589 -0.345 RESID 138 (F): CB 44.932 44.932 43.650 1.282 RESID 138 (F): H 8.615 8.615 8.017 0.598 RESID 139 (W): N 121.157 121.157 124.513 -3.356 RESID 139 (W): HA 5.355 5.355 5.304 0.051 RESID 139 (W): C 174.113 174.113 173.686 0.427 RESID 139 (W): CA 55.168 55.168 55.531 -0.363 RESID 139 (W): CB 33.026 33.026 33.931 -0.905 RESID 139 (W): H 9.008 9.008 9.306 -0.298 RESID 140 (C): N 126.488 126.488 125.923 0.565 RESID 140 (C): HA 4.653 4.653 4.594 0.059 RESID 140 (C): C 175.996 175.996 174.539 1.457 RESID 140 (C): CA 58.057 58.057 57.876 0.181 RESID 140 (C): CB 29.985 29.985 26.622 3.363 RESID 140 (C): H 7.982 7.982 8.256 -0.274 RESID 141 (F): N 127.320 127.320 127.740 -0.420 RESID 141 (F): HA 4.054 4.054 4.407 -0.353 RESID 141 (F): C 176.492 176.492 176.171 0.321 RESID 141 (F): CA 60.989 60.989 60.741 0.248 RESID 141 (F): CB 39.427 39.427 39.441 -0.014 RESID 141 (F): H 8.623 8.623 8.999 -0.376 RESID 142 (E): N 121.219 121.219 118.910 2.309 RESID 142 (E): HA 4.050 4.050 3.826 0.224 RESID 142 (E): C 178.790 178.790 177.850 0.940 RESID 142 (E): CA 59.490 59.490 58.600 0.890 RESID 142 (E): CB 29.245 29.245 29.568 -0.323 RESID 142 (E): H 8.441 8.441 7.899 0.542 RESID 143 (C): N 121.077 121.077 115.334 5.743 RESID 143 (C): HA 4.097 4.097 4.205 -0.108 RESID 143 (C): C 175.405 175.405 174.932 0.473 RESID 143 (C): CA 62.325 62.325 59.413 2.913 RESID 143 (C): CB 29.885 29.885 27.074 2.811 RESID 143 (C): H 9.125 9.125 7.964 1.161 RESID 144 (E): N 115.953 115.953 115.721 0.232 RESID 144 (E): HA 2.998 2.998 3.960 -0.962 RESID 144 (E): C 175.136 175.136 174.813 0.323 RESID 144 (E): CA 56.911 56.911 57.259 -0.348 RESID 144 (E): CB 26.645 26.645 26.305 0.340 RESID 144 (E): H 7.450 7.450 8.068 -0.618 RESID 145 (Q): N 127.950 127.950 114.323 13.627 RESID 145 (Q): HA 4.614 4.614 4.795 -0.181 RESID 145 (Q): C 174.620 174.620 173.324 1.296 RESID 145 (Q): CA 54.350 54.350 53.465 0.884 RESID 145 (Q): CB 33.406 33.406 32.480 0.926 RESID 145 (Q): H 6.087 6.087 7.059 -0.972 RESID 146 (L): N 123.287 123.287 121.731 1.556 RESID 146 (L): HA 5.258 5.258 4.951 0.307 RESID 146 (L): C 177.273 177.273 175.404 1.869 RESID 146 (L): CA 53.666 53.666 54.765 -1.099 RESID 146 (L): CB 44.338 44.338 44.859 -0.521 RESID 146 (L): H 8.176 8.176 8.766 -0.590 RESID 147 (L): N 121.234 121.234 119.779 1.455 RESID 147 (L): HA 6.334 6.334 4.822 1.512 RESID 147 (L): C 178.354 178.354 174.928 3.426 RESID 147 (L): CA 53.639 53.639 53.607 0.032 RESID 147 (L): CB 48.304 48.304 47.943 0.361 RESID 147 (L): H 9.059 9.059 9.350 -0.291 RESID 148 (C): N 122.206 122.206 114.401 7.805 RESID 148 (C): HA 5.211 5.211 5.161 0.050 RESID 148 (C): C 175.118 175.118 176.063 -0.945 RESID 148 (C): CA 58.640 58.640 56.157 2.483 RESID 148 (C): CB 32.059 32.059 30.976 1.083 RESID 148 (C): H 9.582 9.582 8.580 1.002 RESID 149 (A): N 122.507 122.507 123.974 -1.467 RESID 149 (A): HA 4.370 4.370 3.074 1.296 RESID 149 (A): C 179.847 179.847 179.181 0.666 RESID 149 (A): CA 56.405 56.405 55.463 0.942 RESID 149 (A): CB 18.503 18.503 18.376 0.127 RESID 149 (A): H 9.776 9.776 8.938 0.838 RESID 150 (K): N 119.596 119.596 117.951 1.645 RESID 150 (K): HA 4.266 4.266 4.184 0.082 RESID 150 (K): C 180.569 180.569 178.614 1.955 RESID 150 (K): CA 59.821 59.821 59.148 0.673 RESID 150 (K): CB 32.569 32.569 32.238 0.331 RESID 150 (K): H 8.171 8.171 8.359 -0.188 RESID 151 (C): N 126.383 126.383 119.532 6.851 RESID 151 (C): HA 4.079 4.079 4.282 -0.203 RESID 151 (C): C 178.531 178.531 176.607 1.924 RESID 151 (C): CA 65.292 65.292 63.031 2.261 RESID 151 (C): CB 30.203 30.203 25.974 4.229 RESID 151 (C): H 9.489 9.489 7.519 1.970 RESID 152 (F): N 121.096 121.096 120.447 0.649 RESID 152 (F): HA 4.065 4.065 3.988 0.077 RESID 152 (F): C 176.966 176.966 177.066 -0.100 RESID 152 (F): CA 61.296 61.296 62.170 -0.874 RESID 152 (F): CB 39.361 39.361 38.639 0.722 RESID 152 (F): H 9.550 9.550 9.067 0.483 RESID 153 (E): N 119.748 119.748 118.267 1.481 RESID 153 (E): HA 3.740 3.740 3.989 -0.249 RESID 153 (E): C 179.160 179.160 178.973 0.187 RESID 153 (E): CA 59.640 59.640 59.701 -0.061 RESID 153 (E): CB 29.344 29.344 29.373 -0.029 RESID 153 (E): H 7.999 7.999 7.763 0.236 RESID 154 (A): N 120.137 120.137 120.589 -0.452 RESID 154 (A): HA 3.911 3.911 4.350 -0.439 RESID 154 (A): C 178.305 178.305 179.975 -1.670 RESID 154 (A): CA 54.946 54.946 54.593 0.353 RESID 154 (A): CB 17.858 17.858 18.522 -0.664 RESID 154 (A): H 7.151 7.151 7.553 -0.402 RESID 155 (H): N 119.326 119.326 119.726 -0.400 RESID 155 (H): HA 4.067 4.067 4.320 -0.253 RESID 155 (H): C 175.549 175.549 177.793 -2.244 RESID 155 (H): CA 59.746 59.746 60.029 -0.283 RESID 155 (H): CB 28.308 28.308 29.722 -1.414 RESID 155 (H): H 8.275 8.275 8.776 -0.501 RESID 156 (Q): N 115.126 115.126 116.235 -1.109 RESID 156 (Q): HA 3.852 3.852 3.826 0.026 RESID 156 (Q): C 176.924 176.924 177.795 -0.871 RESID 156 (Q): CA 56.545 56.545 57.666 -1.121 RESID 156 (Q): CB 29.457 29.457 27.579 1.878 RESID 156 (Q): H 8.086 8.086 7.903 0.183 RESID 157 (W): N 118.772 118.772 119.963 -1.191 RESID 157 (W): HA 4.078 4.078 4.574 -0.496 RESID 157 (W): C 177.467 177.467 176.364 1.103 RESID 157 (W): CA 59.400 59.400 57.288 2.112 RESID 157 (W): CB 28.735 28.735 30.739 -2.005 RESID 157 (W): H 7.357 7.357 7.496 -0.139 RESID 158 (F): N 113.629 113.629 119.595 -5.966 RESID 158 (F): HA 4.308 4.308 3.974 0.334 RESID 158 (F): C 175.240 175.240 174.404 0.836 RESID 158 (F): CA 60.343 60.343 59.031 1.312 RESID 158 (F): CB 40.687 40.687 40.122 0.565 RESID 158 (F): H 7.467 7.467 8.050 -0.583 RESID 159 (L): N 118.844 118.844 115.653 3.191 RESID 159 (L): HA 4.197 4.197 4.302 -0.105 RESID 159 (L): C 175.720 175.720 174.010 1.710 RESID 159 (L): CA 53.597 53.597 53.306 0.291 RESID 159 (L): CB 44.008 44.008 43.517 0.491 RESID 159 (L): H 7.829 7.829 7.525 0.304 RESID 160 (K): N 120.779 120.779 119.819 0.960 RESID 160 (K): HA 4.260 4.260 4.411 -0.151 RESID 160 (K): C 175.019 175.019 175.008 0.011 RESID 160 (K): CA 55.074 55.074 55.606 -0.532 RESID 160 (K): CB 30.820 30.820 32.239 -1.419 RESID 160 (K): H 7.998 7.998 8.145 -0.147 RESID 161 (H): N 122.492 122.492 118.859 3.633 RESID 161 (H): HA 5.136 5.136 4.681 0.455 RESID 161 (H): C 175.562 175.562 173.360 2.202 RESID 161 (H): CA 52.168 52.168 54.066 -1.897 RESID 161 (H): CB 37.776 37.776 31.144 6.632 RESID 161 (H): H 8.329 8.329 7.967 0.362 RESID 162 (E): N 123.147 123.147 120.256 2.891 RESID 162 (E): HA 4.585 4.585 4.374 0.211 RESID 162 (E): C 174.307 174.307 175.512 -1.205 RESID 162 (E): CA 56.258 56.258 56.973 -0.715 RESID 162 (E): CB 30.185 30.185 30.405 -0.220 RESID 162 (E): H 9.339 9.339 8.654 0.685 RESID 163 (A): N 126.191 126.191 127.380 -1.189 RESID 163 (A): HA 5.196 5.196 4.639 0.557 RESID 163 (A): C 176.359 176.359 176.669 -0.310 RESID 163 (A): CA 51.434 51.434 51.303 0.131 RESID 163 (A): CB 22.964 22.964 22.145 0.819 RESID 163 (A): H 8.341 8.341 8.371 -0.030 RESID 164 (R): N 118.570 118.570 121.235 -2.665 RESID 164 (R): HA 5.330 5.330 5.004 0.326 RESID 164 (R): CA 52.977 52.977 52.723 0.254 RESID 164 (R): CB 32.337 32.337 32.881 -0.544 RESID 164 (R): H 8.956 8.956 9.234 -0.278 RESID 165 (P): HA 4.448 4.448 4.371 0.077 RESID 165 (P): C 177.148 177.148 176.388 0.760 RESID 165 (P): CA 62.074 62.074 62.626 -0.552 RESID 165 (P): CB 32.019 32.019 32.115 -0.096 RESID 166 (L): N 121.725 121.725 120.562 1.163 RESID 166 (L): HA 4.042 4.042 4.352 -0.310 RESID 166 (L): C 177.113 177.113 176.573 0.540 RESID 166 (L): CA 55.705 55.705 54.454 1.251 RESID 166 (L): CB 41.671 41.671 41.342 0.329 RESID 166 (L): H 7.726 7.726 7.563 0.163 RESID 167 (A): N 122.489 122.489 121.264 1.225 RESID 167 (A): HA 4.352 4.352 4.337 0.015 RESID 167 (A): C 176.119 176.119 176.709 -0.590 RESID 167 (A): CA 51.891 51.891 50.698 1.193 RESID 167 (A): CB 19.431 19.431 20.580 -1.149 RESID 167 (A): H 7.990 7.990 7.325 0.665 N HA C CA CB H RESID 120 (R): 0.719 0.158 1.015 -1.033 1.029 -0.213 RESID 121 (Q): 3.352 -0.195 0.757 0.029 0.926 -0.180 RESID 122 (I): 6.840 -0.521 0.446 1.200 -1.309 0.385 RESID 123 (V): 3.400 -0.149 0.376 -0.681 0.282 -0.131 RESID 124 (D): 0.831 -0.150 0.690 0.661 -1.488 0.024 RESID 125 (A): 1.441 0.042 0.903 -0.222 -0.184 0.036 RESID 126 (Q): -2.041 -0.235 1.445 0.949 -0.950 -0.093 RESID 127 (A): 2.058 -0.210 0.951 -0.277 0.254 -0.338 RESID 128 (V): 1.188 0.068 -0.647 -1.076 -0.559 0.091 RESID 129 (C): -2.319 -0.682 ----- -0.246 4.963 0.551 RESID 130 (T): ----- 0.082 -1.420 -0.227 1.049 ----- RESID 131 (R): 2.729 -0.042 0.184 0.224 -0.068 0.903 RESID 132 (C): 4.344 0.170 1.893 0.872 2.684 0.495 RESID 133 (K): -3.143 0.063 0.325 1.192 -0.242 -0.532 RESID 134 (E): 0.949 0.273 -1.273 0.092 0.557 -0.263 RESID 135 (S): 1.725 -0.257 0.603 1.645 0.456 0.694 RESID 136 (A): 1.336 -0.574 -1.084 0.069 0.774 0.014 RESID 137 (D): -2.739 -0.039 0.686 0.883 6.150 -0.199 RESID 138 (F): -3.412 0.122 -0.243 -0.345 1.282 0.598 RESID 139 (W): -3.356 0.051 0.427 -0.363 -0.905 -0.298 RESID 140 (C): 0.565 0.059 1.457 0.181 3.363 -0.274 RESID 141 (F): -0.420 -0.353 0.321 0.248 -0.014 -0.376 RESID 142 (E): 2.309 0.224 0.940 0.890 -0.323 0.542 RESID 143 (C): 5.743 -0.108 0.473 2.913 2.811 1.161 RESID 144 (E): 0.232 -0.962 0.323 -0.348 0.340 -0.618 RESID 145 (Q): 13.627 -0.181 1.296 0.884 0.926 -0.972 RESID 146 (L): 1.556 0.307 1.869 -1.099 -0.521 -0.590 RESID 147 (L): 1.455 1.512 3.426 0.032 0.361 -0.291 RESID 148 (C): 7.805 0.050 -0.945 2.483 1.083 1.002 RESID 149 (A): -1.467 1.296 0.666 0.942 0.127 0.838 RESID 150 (K): 1.645 0.082 1.955 0.673 0.331 -0.188 RESID 151 (C): 6.851 -0.203 1.924 2.261 4.229 1.970 RESID 152 (F): 0.649 0.077 -0.100 -0.874 0.722 0.483 RESID 153 (E): 1.481 -0.249 0.187 -0.061 -0.029 0.236 RESID 154 (A): -0.452 -0.439 -1.670 0.353 -0.664 -0.402 RESID 155 (H): -0.400 -0.253 -2.244 -0.283 -1.414 -0.501 RESID 156 (Q): -1.109 0.026 -0.871 -1.121 1.878 0.183 RESID 157 (W): -1.191 -0.496 1.103 2.112 -2.005 -0.139 RESID 158 (F): -5.966 0.334 0.836 1.312 0.565 -0.583 RESID 159 (L): 3.191 -0.105 1.710 0.291 0.491 0.304 RESID 160 (K): 0.960 -0.151 0.011 -0.532 -1.419 -0.147 RESID 161 (H): 3.633 0.455 2.202 -1.897 6.632 0.362 RESID 162 (E): 2.891 0.211 -1.205 -0.715 -0.220 0.685 RESID 163 (A): -1.189 0.557 -0.310 0.131 0.819 -0.030 RESID 164 (R): -2.665 0.326 ----- 0.254 -0.544 -0.278 RESID 165 (P): ----- 0.077 0.760 -0.552 -0.096 ----- RESID 166 (L): 1.163 -0.310 0.540 1.251 0.329 0.163 RESID 167 (A): 1.225 0.015 -0.590 1.193 -1.149 0.665 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 46 Average Difference: -1.218 +/- 3.397 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 49 Average Difference: 0.006 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 47 Average Difference: -0.423 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 49 Average Difference: -0.288 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 49 Average Difference: -0.650 +/- 1.829 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 46 Average Difference: -0.103 +/- 0.561 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.960 -0.444 RESID 119 (S): C 174.373 174.373 175.169 -0.796 RESID 119 (S): CA 58.252 58.252 58.369 -0.117 RESID 119 (S): CB 63.971 63.971 64.006 -0.035 RESID 120 (R): N 122.929 122.929 120.603 2.326 RESID 120 (R): HA 4.274 4.274 4.495 -0.221 RESID 120 (R): C 175.956 175.956 174.056 1.900 RESID 120 (R): CA 56.338 56.338 56.969 -0.631 RESID 120 (R): CB 30.828 30.828 31.068 -0.240 RESID 120 (R): H 8.443 8.443 8.133 0.310 RESID 121 (Q): N 122.311 122.311 118.492 3.819 RESID 121 (Q): HA 4.255 4.255 4.553 -0.298 RESID 121 (Q): C 175.601 175.601 174.676 0.925 RESID 121 (Q): CA 55.860 55.860 55.815 0.045 RESID 121 (Q): CB 29.407 29.407 28.457 0.950 RESID 121 (Q): H 8.402 8.402 8.282 0.120 RESID 122 (I): N 122.800 122.800 116.690 6.110 RESID 122 (I): HA 4.087 4.087 5.088 -1.001 RESID 122 (I): C 176.028 176.028 174.572 1.456 RESID 122 (I): CA 60.997 60.997 59.352 1.645 RESID 122 (I): CB 38.487 38.487 41.226 -2.739 RESID 122 (I): H 8.134 8.134 8.063 0.071 RESID 123 (V): N 123.781 123.781 120.621 3.160 RESID 123 (V): HA 4.063 4.063 4.622 -0.559 RESID 123 (V): C 175.544 175.544 173.994 1.550 RESID 123 (V): CA 62.081 62.081 62.374 -0.293 RESID 123 (V): CB 32.741 32.741 34.692 -1.951 RESID 123 (V): H 8.093 8.093 8.659 -0.566 RESID 124 (D): N 124.076 124.076 125.979 -1.903 RESID 124 (D): HA 4.539 4.539 5.135 -0.596 RESID 124 (D): C 175.736 175.736 174.872 0.864 RESID 124 (D): CA 54.182 54.182 53.581 0.601 RESID 124 (D): CB 41.273 41.273 42.910 -1.637 RESID 124 (D): H 8.218 8.218 8.789 -0.571 RESID 125 (A): N 124.017 124.017 122.123 1.894 RESID 125 (A): HA 4.228 4.228 4.532 -0.304 RESID 125 (A): C 177.525 177.525 176.957 0.568 RESID 125 (A): CA 52.807 52.807 52.523 0.284 RESID 125 (A): CB 19.142 19.142 19.618 -0.476 RESID 125 (A): H 8.180 8.180 8.453 -0.273 RESID 126 (Q): N 118.017 118.017 119.667 -1.650 RESID 126 (Q): HA 4.275 4.275 4.412 -0.137 RESID 126 (Q): C 175.476 175.476 174.067 1.409 RESID 126 (Q): CA 55.585 55.585 54.753 0.832 RESID 126 (Q): CB 29.361 29.361 30.632 -1.271 RESID 126 (Q): H 8.236 8.236 8.314 -0.078 RESID 127 (A): N 125.934 125.934 123.614 2.320 RESID 127 (A): HA 4.384 4.384 4.840 -0.456 RESID 127 (A): C 176.877 176.877 175.642 1.235 RESID 127 (A): CA 51.931 51.931 51.418 0.513 RESID 127 (A): CB 19.383 19.383 20.030 -0.647 RESID 127 (A): H 8.190 8.190 8.415 -0.225 RESID 128 (V): N 119.245 119.245 116.901 2.344 RESID 128 (V): HA 4.534 4.534 4.441 0.093 RESID 128 (V): C 173.782 173.782 174.528 -0.746 RESID 128 (V): CA 59.740 59.740 60.523 -0.782 RESID 128 (V): CB 34.861 34.861 34.773 0.088 RESID 128 (V): H 8.090 8.090 8.200 -0.110 RESID 129 (C): N 124.764 124.764 126.529 -1.765 RESID 129 (C): HA 3.834 3.834 4.485 -0.651 RESID 129 (C): CA 59.306 59.306 59.811 -0.505 RESID 129 (C): CB 31.145 31.145 26.319 4.827 RESID 129 (C): H 9.321 9.321 8.817 0.504 RESID 130 (T): HA 4.057 4.057 4.062 -0.005 RESID 130 (T): C 174.475 174.475 175.349 -0.874 RESID 130 (T): CA 65.880 65.880 64.874 1.006 RESID 130 (T): CB 69.861 69.861 68.934 0.927 RESID 131 (R): N 121.766 121.766 118.879 2.887 RESID 131 (R): HA 4.227 4.227 4.276 -0.049 RESID 131 (R): C 177.105 177.105 177.073 0.032 RESID 131 (R): CA 58.600 58.600 58.417 0.183 RESID 131 (R): CB 30.268 30.268 30.297 -0.029 RESID 131 (R): H 8.576 8.576 7.791 0.785 RESID 132 (C): N 118.032 118.032 113.091 4.941 RESID 132 (C): HA 4.902 4.902 4.823 0.079 RESID 132 (C): C 175.979 175.979 173.696 2.283 RESID 132 (C): CA 58.973 58.973 57.949 1.024 RESID 132 (C): CB 32.854 32.854 30.085 2.769 RESID 132 (C): H 8.114 8.114 7.747 0.367 RESID 133 (K): N 116.801 116.801 120.031 -3.230 RESID 133 (K): HA 4.144 4.144 4.082 0.062 RESID 133 (K): C 175.858 175.858 175.562 0.296 RESID 133 (K): CA 58.420 58.420 57.258 1.162 RESID 133 (K): CB 29.451 29.451 29.732 -0.281 RESID 133 (K): H 7.906 7.906 8.460 -0.554 RESID 134 (E): N 120.542 120.542 119.460 1.082 RESID 134 (E): HA 4.507 4.507 4.241 0.266 RESID 134 (E): C 175.591 175.591 176.819 -1.228 RESID 134 (E): CA 56.441 56.441 56.316 0.125 RESID 134 (E): CB 30.207 30.207 29.585 0.622 RESID 134 (E): H 8.320 8.320 8.592 -0.272 RESID 135 (S): N 115.552 115.552 113.175 2.377 RESID 135 (S): HA 4.200 4.200 4.472 -0.272 RESID 135 (S): C 173.845 173.845 173.666 0.179 RESID 135 (S): CA 60.404 60.404 58.892 1.512 RESID 135 (S): CB 62.981 62.981 62.351 0.630 RESID 135 (S): H 8.743 8.743 8.072 0.671 RESID 136 (A): N 123.966 123.966 122.105 1.861 RESID 136 (A): HA 3.877 3.877 4.417 -0.540 RESID 136 (A): C 174.859 174.859 176.134 -1.275 RESID 136 (A): CA 51.948 51.948 51.788 0.160 RESID 136 (A): CB 21.189 21.189 20.660 0.529 RESID 136 (A): H 8.010 8.010 7.968 0.042 RESID 137 (D): N 117.152 117.152 120.180 -3.028 RESID 137 (D): HA 4.874 4.874 4.767 0.107 RESID 137 (D): C 174.877 174.877 173.939 0.938 RESID 137 (D): CA 55.116 55.116 54.391 0.725 RESID 137 (D): CB 46.980 46.980 40.858 6.122 RESID 137 (D): H 8.258 8.258 8.531 -0.273 RESID 138 (F): N 118.430 118.430 121.977 -3.547 RESID 138 (F): HA 5.002 5.002 4.892 0.110 RESID 138 (F): C 173.297 173.297 173.496 -0.199 RESID 138 (F): CA 57.244 57.244 57.561 -0.317 RESID 138 (F): CB 44.932 44.932 43.605 1.327 RESID 138 (F): H 8.615 8.615 8.070 0.545 RESID 139 (W): N 121.157 121.157 124.442 -3.285 RESID 139 (W): HA 5.355 5.355 5.289 0.066 RESID 139 (W): C 174.113 174.113 173.627 0.486 RESID 139 (W): CA 55.168 55.168 55.590 -0.422 RESID 139 (W): CB 33.026 33.026 33.881 -0.855 RESID 139 (W): H 9.008 9.008 9.215 -0.207 RESID 140 (C): N 126.488 126.488 125.255 1.233 RESID 140 (C): HA 4.653 4.653 4.547 0.106 RESID 140 (C): C 175.996 175.996 174.742 1.254 RESID 140 (C): CA 58.057 58.057 57.844 0.213 RESID 140 (C): CB 29.985 29.985 27.121 2.864 RESID 140 (C): H 7.982 7.982 8.133 -0.151 RESID 141 (F): N 127.320 127.320 127.640 -0.320 RESID 141 (F): HA 4.054 4.054 4.329 -0.275 RESID 141 (F): C 176.492 176.492 176.209 0.283 RESID 141 (F): CA 60.989 60.989 60.379 0.610 RESID 141 (F): CB 39.427 39.427 39.538 -0.111 RESID 141 (F): H 8.623 8.623 8.672 -0.049 RESID 142 (E): N 121.219 121.219 118.520 2.699 RESID 142 (E): HA 4.050 4.050 3.809 0.241 RESID 142 (E): C 178.790 178.790 178.135 0.655 RESID 142 (E): CA 59.490 59.490 58.637 0.853 RESID 142 (E): CB 29.245 29.245 29.544 -0.299 RESID 142 (E): H 8.441 8.441 7.906 0.535 RESID 143 (C): N 121.077 121.077 115.557 5.520 RESID 143 (C): HA 4.097 4.097 4.172 -0.075 RESID 143 (C): C 175.405 175.405 175.234 0.171 RESID 143 (C): CA 62.325 62.325 59.712 2.612 RESID 143 (C): CB 29.885 29.885 26.818 3.067 RESID 143 (C): H 9.125 9.125 7.928 1.197 RESID 144 (E): N 115.953 115.953 115.822 0.131 RESID 144 (E): HA 2.998 2.998 3.960 -0.962 RESID 144 (E): C 175.136 175.136 174.838 0.298 RESID 144 (E): CA 56.911 56.911 57.424 -0.513 RESID 144 (E): CB 26.645 26.645 26.678 -0.033 RESID 144 (E): H 7.450 7.450 7.997 -0.547 RESID 145 (Q): N 127.950 127.950 113.684 14.266 RESID 145 (Q): HA 4.614 4.614 4.797 -0.183 RESID 145 (Q): C 174.620 174.620 173.365 1.255 RESID 145 (Q): CA 54.350 54.350 53.439 0.911 RESID 145 (Q): CB 33.406 33.406 32.388 1.018 RESID 145 (Q): H 6.087 6.087 7.039 -0.952 RESID 146 (L): N 123.287 123.287 122.013 1.274 RESID 146 (L): HA 5.258 5.258 4.920 0.338 RESID 146 (L): C 177.273 177.273 175.493 1.780 RESID 146 (L): CA 53.666 53.666 54.954 -1.288 RESID 146 (L): CB 44.338 44.338 44.659 -0.321 RESID 146 (L): H 8.176 8.176 8.822 -0.646 RESID 147 (L): N 121.234 121.234 119.465 1.769 RESID 147 (L): HA 6.334 6.334 4.819 1.515 RESID 147 (L): C 178.354 178.354 174.916 3.438 RESID 147 (L): CA 53.639 53.639 53.632 0.007 RESID 147 (L): CB 48.304 48.304 47.920 0.384 RESID 147 (L): H 9.059 9.059 9.355 -0.296 RESID 148 (C): N 122.206 122.206 114.586 7.620 RESID 148 (C): HA 5.211 5.211 5.166 0.045 RESID 148 (C): C 175.118 175.118 176.099 -0.981 RESID 148 (C): CA 58.640 58.640 56.113 2.527 RESID 148 (C): CB 32.059 32.059 30.936 1.123 RESID 148 (C): H 9.582 9.582 8.552 1.030 RESID 149 (A): N 122.507 122.507 124.003 -1.496 RESID 149 (A): HA 4.370 4.370 3.039 1.331 RESID 149 (A): C 179.847 179.847 179.145 0.702 RESID 149 (A): CA 56.405 56.405 55.432 0.973 RESID 149 (A): CB 18.503 18.503 18.374 0.129 RESID 149 (A): H 9.776 9.776 8.934 0.842 RESID 150 (K): N 119.596 119.596 117.681 1.915 RESID 150 (K): HA 4.266 4.266 4.092 0.174 RESID 150 (K): C 180.569 180.569 178.474 2.095 RESID 150 (K): CA 59.821 59.821 59.691 0.130 RESID 150 (K): CB 32.569 32.569 32.242 0.327 RESID 150 (K): H 8.171 8.171 8.307 -0.136 RESID 151 (C): N 126.383 126.383 119.517 6.866 RESID 151 (C): HA 4.079 4.079 4.291 -0.212 RESID 151 (C): C 178.531 178.531 176.614 1.917 RESID 151 (C): CA 65.292 65.292 63.138 2.155 RESID 151 (C): CB 30.203 30.203 26.000 4.203 RESID 151 (C): H 9.489 9.489 7.517 1.972 RESID 152 (F): N 121.096 121.096 120.417 0.679 RESID 152 (F): HA 4.065 4.065 3.998 0.067 RESID 152 (F): C 176.966 176.966 177.078 -0.112 RESID 152 (F): CA 61.296 61.296 62.104 -0.808 RESID 152 (F): CB 39.361 39.361 38.630 0.731 RESID 152 (F): H 9.550 9.550 9.048 0.502 RESID 153 (E): N 119.748 119.748 118.473 1.275 RESID 153 (E): HA 3.740 3.740 3.983 -0.243 RESID 153 (E): C 179.160 179.160 178.853 0.307 RESID 153 (E): CA 59.640 59.640 59.748 -0.108 RESID 153 (E): CB 29.344 29.344 29.538 -0.194 RESID 153 (E): H 7.999 7.999 7.746 0.253 RESID 154 (A): N 120.137 120.137 120.551 -0.414 RESID 154 (A): HA 3.911 3.911 4.251 -0.340 RESID 154 (A): C 178.305 178.305 179.892 -1.587 RESID 154 (A): CA 54.946 54.946 54.584 0.362 RESID 154 (A): CB 17.858 17.858 18.454 -0.596 RESID 154 (A): H 7.151 7.151 7.515 -0.364 RESID 155 (H): N 119.326 119.326 119.671 -0.345 RESID 155 (H): HA 4.067 4.067 4.418 -0.351 RESID 155 (H): C 175.549 175.549 177.795 -2.246 RESID 155 (H): CA 59.746 59.746 60.262 -0.516 RESID 155 (H): CB 28.308 28.308 29.770 -1.462 RESID 155 (H): H 8.275 8.275 8.839 -0.564 RESID 156 (Q): N 115.126 115.126 116.152 -1.026 RESID 156 (Q): HA 3.852 3.852 3.760 0.092 RESID 156 (Q): C 176.924 176.924 177.403 -0.479 RESID 156 (Q): CA 56.545 56.545 57.996 -1.451 RESID 156 (Q): CB 29.457 29.457 27.495 1.962 RESID 156 (Q): H 8.086 8.086 7.711 0.375 RESID 157 (W): N 118.772 118.772 119.266 -0.494 RESID 157 (W): HA 4.078 4.078 4.552 -0.474 RESID 157 (W): C 177.467 177.467 176.337 1.130 RESID 157 (W): CA 59.400 59.400 56.717 2.683 RESID 157 (W): CB 28.735 28.735 30.092 -1.357 RESID 157 (W): H 7.357 7.357 7.514 -0.157 RESID 158 (F): N 113.629 113.629 119.528 -5.899 RESID 158 (F): HA 4.308 4.308 4.234 0.074 RESID 158 (F): C 175.240 175.240 174.276 0.964 RESID 158 (F): CA 60.343 60.343 58.765 1.578 RESID 158 (F): CB 40.687 40.687 39.946 0.741 RESID 158 (F): H 7.467 7.467 8.181 -0.714 RESID 159 (L): N 118.844 118.844 114.687 4.157 RESID 159 (L): HA 4.197 4.197 4.104 0.093 RESID 159 (L): C 175.720 175.720 174.018 1.702 RESID 159 (L): CA 53.597 53.597 53.109 0.488 RESID 159 (L): CB 44.008 44.008 43.222 0.786 RESID 159 (L): H 7.829 7.829 7.365 0.464 RESID 160 (K): N 120.779 120.779 119.891 0.888 RESID 160 (K): HA 4.260 4.260 4.362 -0.102 RESID 160 (K): C 175.019 175.019 174.978 0.041 RESID 160 (K): CA 55.074 55.074 55.518 -0.444 RESID 160 (K): CB 30.820 30.820 32.200 -1.381 RESID 160 (K): H 7.998 7.998 8.067 -0.069 RESID 161 (H): N 122.492 122.492 118.715 3.777 RESID 161 (H): HA 5.136 5.136 4.666 0.470 RESID 161 (H): C 175.562 175.562 173.039 2.523 RESID 161 (H): CA 52.168 52.168 54.256 -2.088 RESID 161 (H): CB 37.776 37.776 31.041 6.735 RESID 161 (H): H 8.329 8.329 7.923 0.406 RESID 162 (E): N 123.147 123.147 120.322 2.825 RESID 162 (E): HA 4.585 4.585 4.389 0.196 RESID 162 (E): C 174.307 174.307 175.532 -1.225 RESID 162 (E): CA 56.258 56.258 57.027 -0.769 RESID 162 (E): CB 30.185 30.185 30.381 -0.196 RESID 162 (E): H 9.339 9.339 8.669 0.670 RESID 163 (A): N 126.191 126.191 127.068 -0.877 RESID 163 (A): HA 5.196 5.196 4.661 0.535 RESID 163 (A): C 176.359 176.359 176.720 -0.361 RESID 163 (A): CA 51.434 51.434 51.356 0.078 RESID 163 (A): CB 22.964 22.964 22.024 0.940 RESID 163 (A): H 8.341 8.341 8.387 -0.046 RESID 164 (R): N 118.570 118.570 121.588 -3.018 RESID 164 (R): HA 5.330 5.330 5.002 0.328 RESID 164 (R): CA 52.977 52.977 52.615 0.362 RESID 164 (R): CB 32.337 32.337 32.462 -0.125 RESID 164 (R): H 8.956 8.956 9.047 -0.091 RESID 165 (P): HA 4.448 4.448 4.470 -0.022 RESID 165 (P): C 177.148 177.148 176.427 0.721 RESID 165 (P): CA 62.074 62.074 62.619 -0.545 RESID 165 (P): CB 32.019 32.019 32.162 -0.143 RESID 166 (L): N 121.725 121.725 120.756 0.969 RESID 166 (L): HA 4.042 4.042 4.364 -0.322 RESID 166 (L): C 177.113 177.113 176.419 0.694 RESID 166 (L): CA 55.705 55.705 53.784 1.921 RESID 166 (L): CB 41.671 41.671 41.743 -0.072 RESID 166 (L): H 7.726 7.726 7.449 0.277 RESID 167 (A): N 122.489 122.489 120.851 1.638 RESID 167 (A): HA 4.352 4.352 4.295 0.057 RESID 167 (A): C 176.119 176.119 176.776 -0.657 RESID 167 (A): CA 51.891 51.891 51.538 0.353 RESID 167 (A): CB 19.431 19.431 19.645 -0.214 RESID 167 (A): H 7.990 7.990 7.246 0.744 N HA C CA CB H RESID 120 (R): 2.326 -0.221 1.900 -0.631 -0.240 0.310 RESID 121 (Q): 3.819 -0.298 0.925 0.045 0.950 0.120 RESID 122 (I): 6.110 -1.001 1.456 1.645 -2.739 0.071 RESID 123 (V): 3.160 -0.559 1.550 -0.293 -1.951 -0.566 RESID 124 (D): -1.903 -0.596 0.864 0.601 -1.637 -0.571 RESID 125 (A): 1.894 -0.304 0.568 0.284 -0.476 -0.273 RESID 126 (Q): -1.650 -0.137 1.409 0.832 -1.271 -0.078 RESID 127 (A): 2.320 -0.456 1.235 0.513 -0.647 -0.225 RESID 128 (V): 2.344 0.093 -0.746 -0.782 0.088 -0.110 RESID 129 (C): -1.765 -0.651 ----- -0.505 4.827 0.504 RESID 130 (T): ----- -0.005 -0.874 1.006 0.927 ----- RESID 131 (R): 2.887 -0.049 0.032 0.183 -0.029 0.785 RESID 132 (C): 4.941 0.079 2.283 1.024 2.769 0.367 RESID 133 (K): -3.230 0.062 0.296 1.162 -0.281 -0.554 RESID 134 (E): 1.082 0.266 -1.228 0.125 0.622 -0.272 RESID 135 (S): 2.377 -0.272 0.179 1.512 0.630 0.671 RESID 136 (A): 1.861 -0.540 -1.275 0.160 0.529 0.042 RESID 137 (D): -3.028 0.107 0.938 0.725 6.122 -0.273 RESID 138 (F): -3.547 0.110 -0.199 -0.317 1.327 0.545 RESID 139 (W): -3.285 0.066 0.486 -0.422 -0.855 -0.207 RESID 140 (C): 1.233 0.106 1.254 0.213 2.864 -0.151 RESID 141 (F): -0.320 -0.275 0.283 0.610 -0.111 -0.049 RESID 142 (E): 2.699 0.241 0.655 0.853 -0.299 0.535 RESID 143 (C): 5.520 -0.075 0.171 2.612 3.067 1.197 RESID 144 (E): 0.131 -0.962 0.298 -0.513 -0.033 -0.547 RESID 145 (Q): 14.266 -0.183 1.255 0.911 1.018 -0.952 RESID 146 (L): 1.274 0.338 1.780 -1.288 -0.321 -0.646 RESID 147 (L): 1.769 1.515 3.438 0.007 0.384 -0.296 RESID 148 (C): 7.620 0.045 -0.981 2.527 1.123 1.030 RESID 149 (A): -1.496 1.331 0.702 0.973 0.129 0.842 RESID 150 (K): 1.915 0.174 2.095 0.130 0.327 -0.136 RESID 151 (C): 6.866 -0.212 1.917 2.155 4.203 1.972 RESID 152 (F): 0.679 0.067 -0.112 -0.808 0.731 0.502 RESID 153 (E): 1.275 -0.243 0.307 -0.108 -0.194 0.253 RESID 154 (A): -0.414 -0.340 -1.587 0.362 -0.596 -0.364 RESID 155 (H): -0.345 -0.351 -2.246 -0.516 -1.462 -0.564 RESID 156 (Q): -1.026 0.092 -0.479 -1.451 1.962 0.375 RESID 157 (W): -0.494 -0.474 1.130 2.683 -1.357 -0.157 RESID 158 (F): -5.899 0.074 0.964 1.578 0.741 -0.714 RESID 159 (L): 4.157 0.093 1.702 0.488 0.786 0.464 RESID 160 (K): 0.888 -0.102 0.041 -0.444 -1.381 -0.069 RESID 161 (H): 3.777 0.470 2.523 -2.088 6.735 0.406 RESID 162 (E): 2.825 0.196 -1.225 -0.769 -0.196 0.670 RESID 163 (A): -0.877 0.535 -0.361 0.078 0.940 -0.046 RESID 164 (R): -3.018 0.328 ----- 0.362 -0.125 -0.091 RESID 165 (P): ----- -0.022 0.721 -0.545 -0.143 ----- RESID 166 (L): 0.969 -0.322 0.694 1.921 -0.072 0.277 RESID 167 (A): 1.638 0.057 -0.657 0.353 -0.214 0.744 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 46 Average Difference: -1.355 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 49 Average Difference: 0.054 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 47 Average Difference: -0.495 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 49 Average Difference: -0.348 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.950 ppm Count: 49 Average Difference: -0.554 +/- 1.889 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 46 Average Difference: -0.104 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.655 -0.139 RESID 119 (S): C 174.373 174.373 174.101 0.272 RESID 119 (S): CA 58.252 58.252 58.086 0.166 RESID 119 (S): CB 63.971 63.971 64.758 -0.787 RESID 120 (R): N 122.929 122.929 121.544 1.385 RESID 120 (R): HA 4.274 4.274 3.981 0.293 RESID 120 (R): C 175.956 175.956 174.525 1.431 RESID 120 (R): CA 56.338 56.338 57.590 -1.252 RESID 120 (R): CB 30.828 30.828 30.433 0.395 RESID 120 (R): H 8.443 8.443 8.032 0.411 RESID 121 (Q): N 122.311 122.311 118.123 4.188 RESID 121 (Q): HA 4.255 4.255 4.508 -0.253 RESID 121 (Q): C 175.601 175.601 175.313 0.288 RESID 121 (Q): CA 55.860 55.860 55.739 0.121 RESID 121 (Q): CB 29.407 29.407 27.761 1.646 RESID 121 (Q): H 8.402 8.402 8.438 -0.036 RESID 122 (I): N 122.800 122.800 117.099 5.701 RESID 122 (I): HA 4.087 4.087 4.568 -0.481 RESID 122 (I): C 176.028 176.028 174.459 1.569 RESID 122 (I): CA 60.997 60.997 60.271 0.726 RESID 122 (I): CB 38.487 38.487 40.255 -1.768 RESID 122 (I): H 8.134 8.134 7.901 0.233 RESID 123 (V): N 123.781 123.781 122.813 0.968 RESID 123 (V): HA 4.063 4.063 4.495 -0.432 RESID 123 (V): C 175.544 175.544 175.062 0.482 RESID 123 (V): CA 62.081 62.081 61.932 0.149 RESID 123 (V): CB 32.741 32.741 33.283 -0.542 RESID 123 (V): H 8.093 8.093 8.322 -0.229 RESID 124 (D): N 124.076 124.076 125.719 -1.643 RESID 124 (D): HA 4.539 4.539 4.852 -0.313 RESID 124 (D): C 175.736 175.736 175.103 0.633 RESID 124 (D): CA 54.182 54.182 52.917 1.265 RESID 124 (D): CB 41.273 41.273 43.127 -1.854 RESID 124 (D): H 8.218 8.218 8.346 -0.128 RESID 125 (A): N 124.017 124.017 122.413 1.604 RESID 125 (A): HA 4.228 4.228 4.526 -0.298 RESID 125 (A): C 177.525 177.525 176.537 0.988 RESID 125 (A): CA 52.807 52.807 52.182 0.625 RESID 125 (A): CB 19.142 19.142 19.382 -0.240 RESID 125 (A): H 8.180 8.180 8.273 -0.093 RESID 126 (Q): N 118.017 118.017 120.577 -2.560 RESID 126 (Q): HA 4.275 4.275 4.448 -0.173 RESID 126 (Q): C 175.476 175.476 173.870 1.606 RESID 126 (Q): CA 55.585 55.585 55.224 0.361 RESID 126 (Q): CB 29.361 29.361 29.838 -0.477 RESID 126 (Q): H 8.236 8.236 8.351 -0.115 RESID 127 (A): N 125.934 125.934 123.908 2.026 RESID 127 (A): HA 4.384 4.384 4.861 -0.477 RESID 127 (A): C 176.877 176.877 175.676 1.201 RESID 127 (A): CA 51.931 51.931 51.496 0.435 RESID 127 (A): CB 19.383 19.383 20.000 -0.617 RESID 127 (A): H 8.190 8.190 8.405 -0.215 RESID 128 (V): N 119.245 119.245 117.133 2.112 RESID 128 (V): HA 4.534 4.534 4.533 0.001 RESID 128 (V): C 173.782 173.782 174.181 -0.399 RESID 128 (V): CA 59.740 59.740 60.437 -0.697 RESID 128 (V): CB 34.861 34.861 35.264 -0.403 RESID 128 (V): H 8.090 8.090 8.222 -0.132 RESID 129 (C): N 124.764 124.764 126.977 -2.213 RESID 129 (C): HA 3.834 3.834 4.507 -0.673 RESID 129 (C): CA 59.306 59.306 59.590 -0.284 RESID 129 (C): CB 31.145 31.145 26.416 4.729 RESID 129 (C): H 9.321 9.321 8.815 0.506 RESID 130 (T): HA 4.057 4.057 4.028 0.029 RESID 130 (T): C 174.475 174.475 175.228 -0.753 RESID 130 (T): CA 65.880 65.880 65.504 0.376 RESID 130 (T): CB 69.861 69.861 68.880 0.981 RESID 131 (R): N 121.766 121.766 117.995 3.771 RESID 131 (R): HA 4.227 4.227 4.349 -0.122 RESID 131 (R): C 177.105 177.105 177.056 0.049 RESID 131 (R): CA 58.600 58.600 58.435 0.165 RESID 131 (R): CB 30.268 30.268 30.482 -0.214 RESID 131 (R): H 8.576 8.576 7.679 0.897 RESID 132 (C): N 118.032 118.032 114.014 4.018 RESID 132 (C): HA 4.902 4.902 4.795 0.107 RESID 132 (C): C 175.979 175.979 173.999 1.980 RESID 132 (C): CA 58.973 58.973 57.936 1.037 RESID 132 (C): CB 32.854 32.854 30.143 2.711 RESID 132 (C): H 8.114 8.114 7.637 0.477 RESID 133 (K): N 116.801 116.801 120.035 -3.234 RESID 133 (K): HA 4.144 4.144 4.080 0.064 RESID 133 (K): C 175.858 175.858 175.550 0.308 RESID 133 (K): CA 58.420 58.420 57.244 1.176 RESID 133 (K): CB 29.451 29.451 29.744 -0.293 RESID 133 (K): H 7.906 7.906 8.434 -0.528 RESID 134 (E): N 120.542 120.542 119.526 1.016 RESID 134 (E): HA 4.507 4.507 4.222 0.285 RESID 134 (E): C 175.591 175.591 176.865 -1.274 RESID 134 (E): CA 56.441 56.441 56.400 0.041 RESID 134 (E): CB 30.207 30.207 29.637 0.570 RESID 134 (E): H 8.320 8.320 8.577 -0.257 RESID 135 (S): N 115.552 115.552 113.698 1.854 RESID 135 (S): HA 4.200 4.200 4.430 -0.230 RESID 135 (S): C 173.845 173.845 173.338 0.507 RESID 135 (S): CA 60.404 60.404 58.543 1.861 RESID 135 (S): CB 62.981 62.981 62.675 0.306 RESID 135 (S): H 8.743 8.743 8.061 0.682 RESID 136 (A): N 123.966 123.966 123.133 0.833 RESID 136 (A): HA 3.877 3.877 4.427 -0.550 RESID 136 (A): C 174.859 174.859 175.673 -0.814 RESID 136 (A): CA 51.948 51.948 52.048 -0.100 RESID 136 (A): CB 21.189 21.189 20.329 0.860 RESID 136 (A): H 8.010 8.010 7.879 0.131 RESID 137 (D): N 117.152 117.152 118.506 -1.354 RESID 137 (D): HA 4.874 4.874 4.662 0.212 RESID 137 (D): C 174.877 174.877 174.122 0.755 RESID 137 (D): CA 55.116 55.116 54.044 1.072 RESID 137 (D): CB 46.980 46.980 40.210 6.770 RESID 137 (D): H 8.258 8.258 8.462 -0.204 RESID 138 (F): N 118.430 118.430 121.169 -2.739 RESID 138 (F): HA 5.002 5.002 4.915 0.087 RESID 138 (F): C 173.297 173.297 173.731 -0.434 RESID 138 (F): CA 57.244 57.244 57.741 -0.497 RESID 138 (F): CB 44.932 44.932 43.613 1.319 RESID 138 (F): H 8.615 8.615 8.055 0.560 RESID 139 (W): N 121.157 121.157 124.584 -3.427 RESID 139 (W): HA 5.355 5.355 5.296 0.059 RESID 139 (W): C 174.113 174.113 173.619 0.494 RESID 139 (W): CA 55.168 55.168 55.571 -0.403 RESID 139 (W): CB 33.026 33.026 33.881 -0.855 RESID 139 (W): H 9.008 9.008 9.135 -0.127 RESID 140 (C): N 126.488 126.488 124.751 1.737 RESID 140 (C): HA 4.653 4.653 4.497 0.156 RESID 140 (C): C 175.996 175.996 174.394 1.602 RESID 140 (C): CA 58.057 58.057 57.866 0.191 RESID 140 (C): CB 29.985 29.985 27.579 2.406 RESID 140 (C): H 7.982 7.982 8.126 -0.144 RESID 141 (F): N 127.320 127.320 127.938 -0.618 RESID 141 (F): HA 4.054 4.054 4.539 -0.485 RESID 141 (F): C 176.492 176.492 176.045 0.447 RESID 141 (F): CA 60.989 60.989 60.325 0.664 RESID 141 (F): CB 39.427 39.427 39.785 -0.358 RESID 141 (F): H 8.623 8.623 8.572 0.051 RESID 142 (E): N 121.219 121.219 118.540 2.679 RESID 142 (E): HA 4.050 4.050 3.884 0.166 RESID 142 (E): C 178.790 178.790 177.496 1.294 RESID 142 (E): CA 59.490 59.490 58.532 0.958 RESID 142 (E): CB 29.245 29.245 29.680 -0.435 RESID 142 (E): H 8.441 8.441 8.353 0.088 RESID 143 (C): N 121.077 121.077 115.861 5.216 RESID 143 (C): HA 4.097 4.097 4.325 -0.229 RESID 143 (C): C 175.405 175.405 174.303 1.102 RESID 143 (C): CA 62.325 62.325 58.999 3.326 RESID 143 (C): CB 29.885 29.885 27.412 2.473 RESID 143 (C): H 9.125 9.125 7.753 1.372 RESID 144 (E): N 115.953 115.953 115.814 0.139 RESID 144 (E): HA 2.998 2.998 3.998 -1.000 RESID 144 (E): C 175.136 175.136 174.917 0.219 RESID 144 (E): CA 56.911 56.911 57.047 -0.136 RESID 144 (E): CB 26.645 26.645 26.341 0.304 RESID 144 (E): H 7.450 7.450 8.089 -0.639 RESID 145 (Q): N 127.950 127.950 114.099 13.851 RESID 145 (Q): HA 4.614 4.614 4.822 -0.208 RESID 145 (Q): C 174.620 174.620 173.363 1.257 RESID 145 (Q): CA 54.350 54.350 53.553 0.796 RESID 145 (Q): CB 33.406 33.406 32.492 0.914 RESID 145 (Q): H 6.087 6.087 6.981 -0.894 RESID 146 (L): N 123.287 123.287 121.904 1.383 RESID 146 (L): HA 5.258 5.258 5.004 0.254 RESID 146 (L): C 177.273 177.273 175.382 1.891 RESID 146 (L): CA 53.666 53.666 54.840 -1.174 RESID 146 (L): CB 44.338 44.338 44.758 -0.420 RESID 146 (L): H 8.176 8.176 8.792 -0.616 RESID 147 (L): N 121.234 121.234 119.906 1.328 RESID 147 (L): HA 6.334 6.334 4.812 1.522 RESID 147 (L): C 178.354 178.354 174.939 3.415 RESID 147 (L): CA 53.639 53.639 53.521 0.118 RESID 147 (L): CB 48.304 48.304 47.849 0.455 RESID 147 (L): H 9.059 9.059 9.346 -0.287 RESID 148 (C): N 122.206 122.206 114.403 7.803 RESID 148 (C): HA 5.211 5.211 5.151 0.060 RESID 148 (C): C 175.118 175.118 176.082 -0.964 RESID 148 (C): CA 58.640 58.640 56.130 2.510 RESID 148 (C): CB 32.059 32.059 30.935 1.124 RESID 148 (C): H 9.582 9.582 8.553 1.029 RESID 149 (A): N 122.507 122.507 123.840 -1.333 RESID 149 (A): HA 4.370 4.370 3.164 1.206 RESID 149 (A): C 179.847 179.847 179.275 0.572 RESID 149 (A): CA 56.405 56.405 55.590 0.815 RESID 149 (A): CB 18.503 18.503 18.497 0.006 RESID 149 (A): H 9.776 9.776 8.944 0.832 RESID 150 (K): N 119.596 119.596 117.975 1.621 RESID 150 (K): HA 4.266 4.266 4.172 0.094 RESID 150 (K): C 180.569 180.569 178.580 1.989 RESID 150 (K): CA 59.821 59.821 59.152 0.669 RESID 150 (K): CB 32.569 32.569 32.225 0.344 RESID 150 (K): H 8.171 8.171 8.340 -0.169 RESID 151 (C): N 126.383 126.383 119.560 6.823 RESID 151 (C): HA 4.079 4.079 4.286 -0.207 RESID 151 (C): C 178.531 178.531 176.586 1.945 RESID 151 (C): CA 65.292 65.292 63.126 2.166 RESID 151 (C): CB 30.203 30.203 25.969 4.234 RESID 151 (C): H 9.489 9.489 7.506 1.983 RESID 152 (F): N 121.096 121.096 120.493 0.603 RESID 152 (F): HA 4.065 4.065 3.977 0.088 RESID 152 (F): C 176.966 176.966 177.095 -0.129 RESID 152 (F): CA 61.296 61.296 61.925 -0.629 RESID 152 (F): CB 39.361 39.361 38.647 0.714 RESID 152 (F): H 9.550 9.550 9.035 0.515 RESID 153 (E): N 119.748 119.748 118.291 1.457 RESID 153 (E): HA 3.740 3.740 3.979 -0.239 RESID 153 (E): C 179.160 179.160 179.183 -0.023 RESID 153 (E): CA 59.640 59.640 59.770 -0.131 RESID 153 (E): CB 29.344 29.344 29.382 -0.038 RESID 153 (E): H 7.999 7.999 7.703 0.296 RESID 154 (A): N 120.137 120.137 121.928 -1.791 RESID 154 (A): HA 3.911 3.911 4.198 -0.287 RESID 154 (A): C 178.305 178.305 180.350 -2.045 RESID 154 (A): CA 54.946 54.946 55.037 -0.091 RESID 154 (A): CB 17.858 17.858 18.303 -0.445 RESID 154 (A): H 7.151 7.151 7.578 -0.427 RESID 155 (H): N 119.326 119.326 118.718 0.608 RESID 155 (H): HA 4.067 4.067 4.300 -0.233 RESID 155 (H): C 175.549 175.549 176.892 -1.343 RESID 155 (H): CA 59.746 59.746 59.449 0.297 RESID 155 (H): CB 28.308 28.308 29.737 -1.429 RESID 155 (H): H 8.275 8.275 8.836 -0.561 RESID 156 (Q): N 115.126 115.126 113.967 1.159 RESID 156 (Q): HA 3.852 3.852 4.295 -0.443 RESID 156 (Q): C 176.924 176.924 175.509 1.415 RESID 156 (Q): CA 56.545 56.545 55.007 1.538 RESID 156 (Q): CB 29.457 29.457 28.444 1.014 RESID 156 (Q): H 8.086 8.086 7.651 0.435 RESID 157 (W): N 118.772 118.772 121.630 -2.858 RESID 157 (W): HA 4.078 4.078 4.666 -0.588 RESID 157 (W): C 177.467 177.467 175.818 1.649 RESID 157 (W): CA 59.400 59.400 58.481 0.919 RESID 157 (W): CB 28.735 28.735 31.309 -2.574 RESID 157 (W): H 7.357 7.357 8.128 -0.771 RESID 158 (F): N 113.629 113.629 118.841 -5.212 RESID 158 (F): HA 4.308 4.308 4.242 0.066 RESID 158 (F): C 175.240 175.240 174.427 0.813 RESID 158 (F): CA 60.343 60.343 58.682 1.661 RESID 158 (F): CB 40.687 40.687 39.782 0.905 RESID 158 (F): H 7.467 7.467 8.159 -0.692 RESID 159 (L): N 118.844 118.844 118.218 0.626 RESID 159 (L): HA 4.197 4.197 4.308 -0.111 RESID 159 (L): C 175.720 175.720 174.361 1.359 RESID 159 (L): CA 53.597 53.597 53.727 -0.130 RESID 159 (L): CB 44.008 44.008 45.237 -1.229 RESID 159 (L): H 7.829 7.829 7.264 0.565 RESID 160 (K): N 120.779 120.779 121.376 -0.597 RESID 160 (K): HA 4.260 4.260 4.276 -0.016 RESID 160 (K): C 175.019 175.019 175.251 -0.232 RESID 160 (K): CA 55.074 55.074 55.569 -0.495 RESID 160 (K): CB 30.820 30.820 32.415 -1.595 RESID 160 (K): H 7.998 7.998 8.191 -0.193 RESID 161 (H): N 122.492 122.492 120.577 1.915 RESID 161 (H): HA 5.136 5.136 4.717 0.419 RESID 161 (H): C 175.562 175.562 173.420 2.142 RESID 161 (H): CA 52.168 52.168 53.957 -1.789 RESID 161 (H): CB 37.776 37.776 31.146 6.630 RESID 161 (H): H 8.329 8.329 7.997 0.332 RESID 162 (E): N 123.147 123.147 120.592 2.555 RESID 162 (E): HA 4.585 4.585 4.373 0.212 RESID 162 (E): C 174.307 174.307 175.340 -1.033 RESID 162 (E): CA 56.258 56.258 56.955 -0.697 RESID 162 (E): CB 30.185 30.185 30.142 0.043 RESID 162 (E): H 9.339 9.339 8.718 0.621 RESID 163 (A): N 126.191 126.191 127.661 -1.470 RESID 163 (A): HA 5.196 5.196 4.668 0.528 RESID 163 (A): C 176.359 176.359 176.631 -0.272 RESID 163 (A): CA 51.434 51.434 51.243 0.191 RESID 163 (A): CB 22.964 22.964 21.902 1.062 RESID 163 (A): H 8.341 8.341 8.419 -0.078 RESID 164 (R): N 118.570 118.570 121.178 -2.608 RESID 164 (R): HA 5.330 5.330 5.008 0.322 RESID 164 (R): CA 52.977 52.977 52.588 0.389 RESID 164 (R): CB 32.337 32.337 32.474 -0.137 RESID 164 (R): H 8.956 8.956 8.988 -0.032 RESID 165 (P): HA 4.448 4.448 4.499 -0.051 RESID 165 (P): C 177.148 177.148 176.038 1.110 RESID 165 (P): CA 62.074 62.074 62.605 -0.531 RESID 165 (P): CB 32.019 32.019 32.127 -0.108 RESID 166 (L): N 121.725 121.725 119.580 2.145 RESID 166 (L): HA 4.042 4.042 4.337 -0.295 RESID 166 (L): C 177.113 177.113 176.296 0.817 RESID 166 (L): CA 55.705 55.705 53.913 1.792 RESID 166 (L): CB 41.671 41.671 41.453 0.218 RESID 166 (L): H 7.726 7.726 7.615 0.111 RESID 167 (A): N 122.489 122.489 121.608 0.881 RESID 167 (A): HA 4.352 4.352 4.279 0.073 RESID 167 (A): C 176.119 176.119 177.119 -1.000 RESID 167 (A): CA 51.891 51.891 51.470 0.421 RESID 167 (A): CB 19.431 19.431 19.575 -0.144 RESID 167 (A): H 7.990 7.990 7.229 0.761 N HA C CA CB H RESID 120 (R): 1.385 0.293 1.431 -1.252 0.395 0.411 RESID 121 (Q): 4.188 -0.253 0.288 0.121 1.646 -0.036 RESID 122 (I): 5.701 -0.481 1.569 0.726 -1.768 0.233 RESID 123 (V): 0.968 -0.432 0.482 0.149 -0.542 -0.229 RESID 124 (D): -1.643 -0.313 0.633 1.265 -1.854 -0.128 RESID 125 (A): 1.604 -0.298 0.988 0.625 -0.240 -0.093 RESID 126 (Q): -2.560 -0.173 1.606 0.361 -0.477 -0.115 RESID 127 (A): 2.026 -0.477 1.201 0.435 -0.617 -0.215 RESID 128 (V): 2.112 0.001 -0.399 -0.697 -0.403 -0.132 RESID 129 (C): -2.213 -0.673 ----- -0.284 4.729 0.506 RESID 130 (T): ----- 0.029 -0.753 0.376 0.981 ----- RESID 131 (R): 3.771 -0.122 0.049 0.165 -0.214 0.897 RESID 132 (C): 4.018 0.107 1.980 1.037 2.711 0.477 RESID 133 (K): -3.234 0.064 0.308 1.176 -0.293 -0.528 RESID 134 (E): 1.016 0.285 -1.274 0.041 0.570 -0.257 RESID 135 (S): 1.854 -0.230 0.507 1.861 0.306 0.682 RESID 136 (A): 0.833 -0.550 -0.814 -0.100 0.860 0.131 RESID 137 (D): -1.354 0.212 0.755 1.072 6.770 -0.204 RESID 138 (F): -2.739 0.087 -0.434 -0.497 1.319 0.560 RESID 139 (W): -3.427 0.059 0.494 -0.403 -0.855 -0.127 RESID 140 (C): 1.737 0.156 1.602 0.191 2.406 -0.144 RESID 141 (F): -0.618 -0.485 0.447 0.664 -0.358 0.051 RESID 142 (E): 2.679 0.166 1.294 0.958 -0.435 0.088 RESID 143 (C): 5.216 -0.229 1.102 3.326 2.473 1.372 RESID 144 (E): 0.139 -1.000 0.219 -0.136 0.304 -0.639 RESID 145 (Q): 13.851 -0.208 1.257 0.796 0.914 -0.894 RESID 146 (L): 1.383 0.254 1.891 -1.174 -0.420 -0.616 RESID 147 (L): 1.328 1.522 3.415 0.118 0.455 -0.287 RESID 148 (C): 7.803 0.060 -0.964 2.510 1.124 1.029 RESID 149 (A): -1.333 1.206 0.572 0.815 0.006 0.832 RESID 150 (K): 1.621 0.094 1.989 0.669 0.344 -0.169 RESID 151 (C): 6.823 -0.207 1.945 2.166 4.234 1.983 RESID 152 (F): 0.603 0.088 -0.129 -0.629 0.714 0.515 RESID 153 (E): 1.457 -0.239 -0.023 -0.131 -0.038 0.296 RESID 154 (A): -1.791 -0.287 -2.045 -0.091 -0.445 -0.427 RESID 155 (H): 0.608 -0.233 -1.343 0.297 -1.429 -0.561 RESID 156 (Q): 1.159 -0.443 1.415 1.538 1.014 0.435 RESID 157 (W): -2.858 -0.588 1.649 0.919 -2.574 -0.771 RESID 158 (F): -5.212 0.066 0.813 1.661 0.905 -0.692 RESID 159 (L): 0.626 -0.111 1.359 -0.130 -1.229 0.565 RESID 160 (K): -0.597 -0.016 -0.232 -0.495 -1.595 -0.193 RESID 161 (H): 1.915 0.419 2.142 -1.789 6.630 0.332 RESID 162 (E): 2.555 0.212 -1.033 -0.697 0.043 0.621 RESID 163 (A): -1.470 0.528 -0.272 0.191 1.062 -0.078 RESID 164 (R): -2.608 0.322 ----- 0.389 -0.137 -0.032 RESID 165 (P): ----- -0.051 1.110 -0.531 -0.108 ----- RESID 166 (L): 2.145 -0.295 0.817 1.792 0.218 0.111 RESID 167 (A): 0.881 0.073 -1.000 0.421 -0.144 0.761 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 46 Average Difference: -1.095 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 49 Average Difference: 0.046 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 47 Average Difference: -0.572 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 49 Average Difference: -0.407 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.942 ppm Count: 49 Average Difference: -0.534 +/- 1.886 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 46 Average Difference: -0.116 +/- 0.580 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.632 -0.116 RESID 119 (S): C 174.373 174.373 175.199 -0.826 RESID 119 (S): CA 58.252 58.252 58.215 0.037 RESID 119 (S): CB 63.971 63.971 64.436 -0.465 RESID 120 (R): N 122.929 122.929 121.841 1.088 RESID 120 (R): HA 4.274 4.274 4.580 -0.306 RESID 120 (R): C 175.956 175.956 174.692 1.264 RESID 120 (R): CA 56.338 56.338 55.673 0.665 RESID 120 (R): CB 30.828 30.828 31.129 -0.301 RESID 120 (R): H 8.443 8.443 7.970 0.473 RESID 121 (Q): N 122.311 122.311 119.276 3.035 RESID 121 (Q): HA 4.255 4.255 4.536 -0.281 RESID 121 (Q): C 175.601 175.601 174.680 0.921 RESID 121 (Q): CA 55.860 55.860 55.769 0.091 RESID 121 (Q): CB 29.407 29.407 27.590 1.817 RESID 121 (Q): H 8.402 8.402 8.599 -0.197 RESID 122 (I): N 122.800 122.800 116.202 6.598 RESID 122 (I): HA 4.087 4.087 4.720 -0.633 RESID 122 (I): C 176.028 176.028 174.629 1.399 RESID 122 (I): CA 60.997 60.997 59.664 1.333 RESID 122 (I): CB 38.487 38.487 40.143 -1.656 RESID 122 (I): H 8.134 8.134 7.744 0.390 RESID 123 (V): N 123.781 123.781 119.919 3.862 RESID 123 (V): HA 4.063 4.063 4.727 -0.664 RESID 123 (V): C 175.544 175.544 173.873 1.671 RESID 123 (V): CA 62.081 62.081 61.895 0.186 RESID 123 (V): CB 32.741 32.741 34.777 -2.036 RESID 123 (V): H 8.093 8.093 8.789 -0.696 RESID 124 (D): N 124.076 124.076 123.408 0.668 RESID 124 (D): HA 4.539 4.539 4.947 -0.408 RESID 124 (D): C 175.736 175.736 174.568 1.168 RESID 124 (D): CA 54.182 54.182 53.378 0.804 RESID 124 (D): CB 41.273 41.273 42.616 -1.343 RESID 124 (D): H 8.218 8.218 8.391 -0.173 RESID 125 (A): N 124.017 124.017 121.615 2.402 RESID 125 (A): HA 4.228 4.228 4.565 -0.337 RESID 125 (A): C 177.525 177.525 176.461 1.064 RESID 125 (A): CA 52.807 52.807 51.932 0.875 RESID 125 (A): CB 19.142 19.142 19.659 -0.517 RESID 125 (A): H 8.180 8.180 8.185 -0.005 RESID 126 (Q): N 118.017 118.017 119.092 -1.075 RESID 126 (Q): HA 4.275 4.275 4.446 -0.171 RESID 126 (Q): C 175.476 175.476 174.042 1.434 RESID 126 (Q): CA 55.585 55.585 54.886 0.699 RESID 126 (Q): CB 29.361 29.361 30.077 -0.716 RESID 126 (Q): H 8.236 8.236 8.210 0.026 RESID 127 (A): N 125.934 125.934 124.643 1.291 RESID 127 (A): HA 4.384 4.384 4.716 -0.332 RESID 127 (A): C 176.877 176.877 175.984 0.893 RESID 127 (A): CA 51.931 51.931 51.645 0.286 RESID 127 (A): CB 19.383 19.383 19.377 0.006 RESID 127 (A): H 8.190 8.190 8.440 -0.250 RESID 128 (V): N 119.245 119.245 117.993 1.252 RESID 128 (V): HA 4.534 4.534 4.473 0.061 RESID 128 (V): C 173.782 173.782 174.149 -0.367 RESID 128 (V): CA 59.740 59.740 60.528 -0.788 RESID 128 (V): CB 34.861 34.861 34.865 -0.004 RESID 128 (V): H 8.090 8.090 8.248 -0.158 RESID 129 (C): N 124.764 124.764 126.943 -2.179 RESID 129 (C): HA 3.834 3.834 4.458 -0.624 RESID 129 (C): CA 59.306 59.306 59.659 -0.353 RESID 129 (C): CB 31.145 31.145 26.600 4.545 RESID 129 (C): H 9.321 9.321 8.821 0.500 RESID 130 (T): HA 4.057 4.057 4.009 0.048 RESID 130 (T): C 174.475 174.475 175.523 -1.048 RESID 130 (T): CA 65.880 65.880 65.815 0.065 RESID 130 (T): CB 69.861 69.861 68.847 1.014 RESID 131 (R): N 121.766 121.766 118.513 3.253 RESID 131 (R): HA 4.227 4.227 4.352 -0.125 RESID 131 (R): C 177.105 177.105 177.096 0.009 RESID 131 (R): CA 58.600 58.600 58.596 0.004 RESID 131 (R): CB 30.268 30.268 30.383 -0.115 RESID 131 (R): H 8.576 8.576 7.717 0.859 RESID 132 (C): N 118.032 118.032 113.940 4.092 RESID 132 (C): HA 4.902 4.902 4.828 0.074 RESID 132 (C): C 175.979 175.979 173.944 2.035 RESID 132 (C): CA 58.973 58.973 57.880 1.093 RESID 132 (C): CB 32.854 32.854 30.178 2.676 RESID 132 (C): H 8.114 8.114 7.634 0.480 RESID 133 (K): N 116.801 116.801 120.069 -3.268 RESID 133 (K): HA 4.144 4.144 4.089 0.055 RESID 133 (K): C 175.858 175.858 175.549 0.309 RESID 133 (K): CA 58.420 58.420 57.243 1.177 RESID 133 (K): CB 29.451 29.451 29.753 -0.302 RESID 133 (K): H 7.906 7.906 8.457 -0.551 RESID 134 (E): N 120.542 120.542 119.542 1.000 RESID 134 (E): HA 4.507 4.507 4.237 0.270 RESID 134 (E): C 175.591 175.591 176.774 -1.183 RESID 134 (E): CA 56.441 56.441 56.294 0.147 RESID 134 (E): CB 30.207 30.207 29.636 0.572 RESID 134 (E): H 8.320 8.320 8.577 -0.257 RESID 135 (S): N 115.552 115.552 113.530 2.022 RESID 135 (S): HA 4.200 4.200 4.428 -0.228 RESID 135 (S): C 173.845 173.845 173.195 0.650 RESID 135 (S): CA 60.404 60.404 58.520 1.884 RESID 135 (S): CB 62.981 62.981 62.762 0.219 RESID 135 (S): H 8.743 8.743 8.070 0.673 RESID 136 (A): N 123.966 123.966 122.625 1.341 RESID 136 (A): HA 3.877 3.877 4.420 -0.543 RESID 136 (A): C 174.859 174.859 175.868 -1.009 RESID 136 (A): CA 51.948 51.948 51.788 0.160 RESID 136 (A): CB 21.189 21.189 20.544 0.645 RESID 136 (A): H 8.010 8.010 7.902 0.108 RESID 137 (D): N 117.152 117.152 118.719 -1.567 RESID 137 (D): HA 4.874 4.874 4.650 0.224 RESID 137 (D): C 174.877 174.877 173.881 0.996 RESID 137 (D): CA 55.116 55.116 53.948 1.168 RESID 137 (D): CB 46.980 46.980 39.975 7.005 RESID 137 (D): H 8.258 8.258 8.420 -0.162 RESID 138 (F): N 118.430 118.430 121.754 -3.324 RESID 138 (F): HA 5.002 5.002 4.923 0.079 RESID 138 (F): C 173.297 173.297 173.590 -0.293 RESID 138 (F): CA 57.244 57.244 57.705 -0.461 RESID 138 (F): CB 44.932 44.932 43.493 1.439 RESID 138 (F): H 8.615 8.615 8.055 0.560 RESID 139 (W): N 121.157 121.157 124.432 -3.275 RESID 139 (W): HA 5.355 5.355 5.309 0.046 RESID 139 (W): C 174.113 174.113 173.618 0.495 RESID 139 (W): CA 55.168 55.168 55.556 -0.388 RESID 139 (W): CB 33.026 33.026 33.883 -0.857 RESID 139 (W): H 9.008 9.008 9.293 -0.285 RESID 140 (C): N 126.488 126.488 124.998 1.490 RESID 140 (C): HA 4.653 4.653 4.510 0.143 RESID 140 (C): C 175.996 175.996 174.473 1.523 RESID 140 (C): CA 58.057 58.057 57.980 0.077 RESID 140 (C): CB 29.985 29.985 27.328 2.657 RESID 140 (C): H 7.982 7.982 8.122 -0.140 RESID 141 (F): N 127.320 127.320 127.944 -0.624 RESID 141 (F): HA 4.054 4.054 4.507 -0.453 RESID 141 (F): C 176.492 176.492 176.156 0.336 RESID 141 (F): CA 60.989 60.989 60.353 0.636 RESID 141 (F): CB 39.427 39.427 39.659 -0.232 RESID 141 (F): H 8.623 8.623 8.575 0.048 RESID 142 (E): N 121.219 121.219 118.376 2.843 RESID 142 (E): HA 4.050 4.050 3.901 0.149 RESID 142 (E): C 178.790 178.790 177.447 1.343 RESID 142 (E): CA 59.490 59.490 58.646 0.844 RESID 142 (E): CB 29.245 29.245 29.625 -0.380 RESID 142 (E): H 8.441 8.441 8.311 0.130 RESID 143 (C): N 121.077 121.077 115.879 5.198 RESID 143 (C): HA 4.097 4.097 4.340 -0.243 RESID 143 (C): C 175.405 175.405 174.301 1.104 RESID 143 (C): CA 62.325 62.325 59.006 3.319 RESID 143 (C): CB 29.885 29.885 27.445 2.441 RESID 143 (C): H 9.125 9.125 7.890 1.235 RESID 144 (E): N 115.953 115.953 115.922 0.031 RESID 144 (E): HA 2.998 2.998 4.021 -1.023 RESID 144 (E): C 175.136 175.136 174.891 0.245 RESID 144 (E): CA 56.911 56.911 57.074 -0.163 RESID 144 (E): CB 26.645 26.645 26.305 0.340 RESID 144 (E): H 7.450 7.450 8.058 -0.608 RESID 145 (Q): N 127.950 127.950 113.843 14.107 RESID 145 (Q): HA 4.614 4.614 4.834 -0.220 RESID 145 (Q): C 174.620 174.620 173.411 1.209 RESID 145 (Q): CA 54.350 54.350 53.558 0.792 RESID 145 (Q): CB 33.406 33.406 32.441 0.965 RESID 145 (Q): H 6.087 6.087 7.026 -0.939 RESID 146 (L): N 123.287 123.287 121.974 1.313 RESID 146 (L): HA 5.258 5.258 4.917 0.341 RESID 146 (L): C 177.273 177.273 175.432 1.841 RESID 146 (L): CA 53.666 53.666 54.964 -1.298 RESID 146 (L): CB 44.338 44.338 44.547 -0.209 RESID 146 (L): H 8.176 8.176 8.833 -0.657 RESID 147 (L): N 121.234 121.234 119.631 1.603 RESID 147 (L): HA 6.334 6.334 4.808 1.526 RESID 147 (L): C 178.354 178.354 174.903 3.451 RESID 147 (L): CA 53.639 53.639 53.602 0.037 RESID 147 (L): CB 48.304 48.304 47.910 0.394 RESID 147 (L): H 9.059 9.059 9.350 -0.291 RESID 148 (C): N 122.206 122.206 113.355 8.851 RESID 148 (C): HA 5.211 5.211 5.145 0.066 RESID 148 (C): C 175.118 175.118 176.018 -0.900 RESID 148 (C): CA 58.640 58.640 55.962 2.678 RESID 148 (C): CB 32.059 32.059 30.784 1.275 RESID 148 (C): H 9.582 9.582 8.525 1.057 RESID 149 (A): N 122.507 122.507 123.761 -1.254 RESID 149 (A): HA 4.370 4.370 2.860 1.510 RESID 149 (A): C 179.847 179.847 179.154 0.693 RESID 149 (A): CA 56.405 56.405 55.526 0.879 RESID 149 (A): CB 18.503 18.503 18.306 0.197 RESID 149 (A): H 9.776 9.776 9.143 0.633 RESID 150 (K): N 119.596 119.596 117.948 1.648 RESID 150 (K): HA 4.266 4.266 4.179 0.087 RESID 150 (K): C 180.569 180.569 178.580 1.989 RESID 150 (K): CA 59.821 59.821 59.178 0.643 RESID 150 (K): CB 32.569 32.569 32.216 0.353 RESID 150 (K): H 8.171 8.171 8.342 -0.171 RESID 151 (C): N 126.383 126.383 119.553 6.830 RESID 151 (C): HA 4.079 4.079 4.301 -0.222 RESID 151 (C): C 178.531 178.531 176.620 1.911 RESID 151 (C): CA 65.292 65.292 63.163 2.129 RESID 151 (C): CB 30.203 30.203 25.994 4.209 RESID 151 (C): H 9.489 9.489 7.498 1.991 RESID 152 (F): N 121.096 121.096 120.459 0.637 RESID 152 (F): HA 4.065 4.065 3.996 0.069 RESID 152 (F): C 176.966 176.966 177.134 -0.168 RESID 152 (F): CA 61.296 61.296 61.899 -0.603 RESID 152 (F): CB 39.361 39.361 38.680 0.681 RESID 152 (F): H 9.550 9.550 9.038 0.512 RESID 153 (E): N 119.748 119.748 118.319 1.429 RESID 153 (E): HA 3.740 3.740 4.001 -0.261 RESID 153 (E): C 179.160 179.160 179.237 -0.077 RESID 153 (E): CA 59.640 59.640 59.674 -0.034 RESID 153 (E): CB 29.344 29.344 29.326 0.018 RESID 153 (E): H 7.999 7.999 7.712 0.287 RESID 154 (A): N 120.137 120.137 122.016 -1.879 RESID 154 (A): HA 3.911 3.911 4.327 -0.416 RESID 154 (A): C 178.305 178.305 180.374 -2.069 RESID 154 (A): CA 54.946 54.946 55.105 -0.159 RESID 154 (A): CB 17.858 17.858 18.383 -0.525 RESID 154 (A): H 7.151 7.151 7.628 -0.477 RESID 155 (H): N 119.326 119.326 118.688 0.638 RESID 155 (H): HA 4.067 4.067 4.283 -0.216 RESID 155 (H): C 175.549 175.549 176.874 -1.325 RESID 155 (H): CA 59.746 59.746 59.411 0.335 RESID 155 (H): CB 28.308 28.308 29.722 -1.414 RESID 155 (H): H 8.275 8.275 8.803 -0.528 RESID 156 (Q): N 115.126 115.126 114.001 1.125 RESID 156 (Q): HA 3.852 3.852 4.300 -0.448 RESID 156 (Q): C 176.924 176.924 175.505 1.419 RESID 156 (Q): CA 56.545 56.545 55.048 1.497 RESID 156 (Q): CB 29.457 29.457 28.459 0.998 RESID 156 (Q): H 8.086 8.086 7.663 0.423 RESID 157 (W): N 118.772 118.772 121.289 -2.517 RESID 157 (W): HA 4.078 4.078 4.644 -0.566 RESID 157 (W): C 177.467 177.467 175.723 1.744 RESID 157 (W): CA 59.400 59.400 57.971 1.429 RESID 157 (W): CB 28.735 28.735 31.252 -2.517 RESID 157 (W): H 7.357 7.357 8.089 -0.732 RESID 158 (F): N 113.629 113.629 118.327 -4.698 RESID 158 (F): HA 4.308 4.308 3.840 0.468 RESID 158 (F): C 175.240 175.240 174.311 0.929 RESID 158 (F): CA 60.343 60.343 58.416 1.927 RESID 158 (F): CB 40.687 40.687 39.490 1.197 RESID 158 (F): H 7.467 7.467 7.813 -0.346 RESID 159 (L): N 118.844 118.844 118.385 0.459 RESID 159 (L): HA 4.197 4.197 4.251 -0.054 RESID 159 (L): C 175.720 175.720 174.321 1.399 RESID 159 (L): CA 53.597 53.597 53.690 -0.093 RESID 159 (L): CB 44.008 44.008 45.163 -1.155 RESID 159 (L): H 7.829 7.829 7.192 0.637 RESID 160 (K): N 120.779 120.779 121.369 -0.590 RESID 160 (K): HA 4.260 4.260 4.277 -0.017 RESID 160 (K): C 175.019 175.019 175.242 -0.223 RESID 160 (K): CA 55.074 55.074 55.519 -0.445 RESID 160 (K): CB 30.820 30.820 32.439 -1.619 RESID 160 (K): H 7.998 7.998 8.172 -0.174 RESID 161 (H): N 122.492 122.492 120.608 1.884 RESID 161 (H): HA 5.136 5.136 4.719 0.417 RESID 161 (H): C 175.562 175.562 173.433 2.129 RESID 161 (H): CA 52.168 52.168 53.949 -1.780 RESID 161 (H): CB 37.776 37.776 31.173 6.603 RESID 161 (H): H 8.329 8.329 7.941 0.388 RESID 162 (E): N 123.147 123.147 120.656 2.491 RESID 162 (E): HA 4.585 4.585 4.366 0.219 RESID 162 (E): C 174.307 174.307 175.372 -1.065 RESID 162 (E): CA 56.258 56.258 56.918 -0.660 RESID 162 (E): CB 30.185 30.185 30.086 0.099 RESID 162 (E): H 9.339 9.339 8.705 0.634 RESID 163 (A): N 126.191 126.191 127.670 -1.479 RESID 163 (A): HA 5.196 5.196 4.683 0.513 RESID 163 (A): C 176.359 176.359 176.688 -0.329 RESID 163 (A): CA 51.434 51.434 51.240 0.194 RESID 163 (A): CB 22.964 22.964 22.114 0.850 RESID 163 (A): H 8.341 8.341 8.389 -0.048 RESID 164 (R): N 118.570 118.570 121.092 -2.522 RESID 164 (R): HA 5.330 5.330 4.988 0.342 RESID 164 (R): CA 52.977 52.977 52.805 0.172 RESID 164 (R): CB 32.337 32.337 32.864 -0.527 RESID 164 (R): H 8.956 8.956 9.204 -0.248 RESID 165 (P): HA 4.448 4.448 4.420 0.028 RESID 165 (P): C 177.148 177.148 176.016 1.132 RESID 165 (P): CA 62.074 62.074 62.603 -0.529 RESID 165 (P): CB 32.019 32.019 32.104 -0.085 RESID 166 (L): N 121.725 121.725 119.910 1.815 RESID 166 (L): HA 4.042 4.042 4.316 -0.274 RESID 166 (L): C 177.113 177.113 176.352 0.761 RESID 166 (L): CA 55.705 55.705 53.828 1.877 RESID 166 (L): CB 41.671 41.671 41.428 0.243 RESID 166 (L): H 7.726 7.726 7.587 0.139 RESID 167 (A): N 122.489 122.489 121.463 1.026 RESID 167 (A): HA 4.352 4.352 4.080 0.272 RESID 167 (A): C 176.119 176.119 177.610 -1.491 RESID 167 (A): CA 51.891 51.891 51.741 0.150 RESID 167 (A): CB 19.431 19.431 19.250 0.181 RESID 167 (A): H 7.990 7.990 7.172 0.818 N HA C CA CB H RESID 120 (R): 1.088 -0.306 1.264 0.665 -0.301 0.473 RESID 121 (Q): 3.035 -0.281 0.921 0.091 1.817 -0.197 RESID 122 (I): 6.598 -0.633 1.399 1.333 -1.656 0.390 RESID 123 (V): 3.862 -0.664 1.671 0.186 -2.036 -0.696 RESID 124 (D): 0.668 -0.408 1.168 0.804 -1.343 -0.173 RESID 125 (A): 2.402 -0.337 1.064 0.875 -0.517 -0.005 RESID 126 (Q): -1.075 -0.171 1.434 0.699 -0.716 0.026 RESID 127 (A): 1.291 -0.332 0.893 0.286 0.006 -0.250 RESID 128 (V): 1.252 0.061 -0.367 -0.788 -0.004 -0.158 RESID 129 (C): -2.179 -0.624 ----- -0.353 4.545 0.500 RESID 130 (T): ----- 0.048 -1.048 0.065 1.014 ----- RESID 131 (R): 3.253 -0.125 0.009 0.004 -0.115 0.859 RESID 132 (C): 4.092 0.074 2.035 1.093 2.676 0.480 RESID 133 (K): -3.268 0.055 0.309 1.177 -0.302 -0.551 RESID 134 (E): 1.000 0.270 -1.183 0.147 0.572 -0.257 RESID 135 (S): 2.022 -0.228 0.650 1.884 0.219 0.673 RESID 136 (A): 1.341 -0.543 -1.009 0.160 0.645 0.108 RESID 137 (D): -1.567 0.224 0.996 1.168 7.005 -0.162 RESID 138 (F): -3.324 0.079 -0.293 -0.461 1.439 0.560 RESID 139 (W): -3.275 0.046 0.495 -0.388 -0.857 -0.285 RESID 140 (C): 1.490 0.143 1.523 0.077 2.657 -0.140 RESID 141 (F): -0.624 -0.453 0.336 0.636 -0.232 0.048 RESID 142 (E): 2.843 0.149 1.343 0.844 -0.380 0.130 RESID 143 (C): 5.198 -0.243 1.104 3.319 2.441 1.235 RESID 144 (E): 0.031 -1.023 0.245 -0.163 0.340 -0.608 RESID 145 (Q): 14.107 -0.220 1.209 0.792 0.965 -0.939 RESID 146 (L): 1.313 0.341 1.841 -1.298 -0.209 -0.657 RESID 147 (L): 1.603 1.526 3.451 0.037 0.394 -0.291 RESID 148 (C): 8.851 0.066 -0.900 2.678 1.275 1.057 RESID 149 (A): -1.254 1.510 0.693 0.879 0.197 0.633 RESID 150 (K): 1.648 0.087 1.989 0.643 0.353 -0.171 RESID 151 (C): 6.830 -0.222 1.911 2.129 4.209 1.991 RESID 152 (F): 0.637 0.069 -0.168 -0.603 0.681 0.512 RESID 153 (E): 1.429 -0.261 -0.077 -0.034 0.018 0.287 RESID 154 (A): -1.879 -0.416 -2.069 -0.159 -0.525 -0.477 RESID 155 (H): 0.638 -0.216 -1.325 0.335 -1.414 -0.528 RESID 156 (Q): 1.125 -0.448 1.419 1.497 0.998 0.423 RESID 157 (W): -2.517 -0.566 1.744 1.429 -2.517 -0.732 RESID 158 (F): -4.698 0.468 0.929 1.927 1.197 -0.346 RESID 159 (L): 0.459 -0.054 1.399 -0.093 -1.155 0.637 RESID 160 (K): -0.590 -0.017 -0.223 -0.445 -1.619 -0.174 RESID 161 (H): 1.884 0.417 2.129 -1.780 6.603 0.388 RESID 162 (E): 2.491 0.219 -1.065 -0.660 0.099 0.634 RESID 163 (A): -1.479 0.513 -0.329 0.194 0.850 -0.048 RESID 164 (R): -2.522 0.342 ----- 0.172 -0.527 -0.248 RESID 165 (P): ----- 0.028 1.132 -0.529 -0.085 ----- RESID 166 (L): 1.815 -0.274 0.761 1.877 0.243 0.139 RESID 167 (A): 1.026 0.272 -1.491 0.150 0.181 0.818 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 46 Average Difference: -1.241 +/- 3.373 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 49 Average Difference: 0.044 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.287 ppm Count: 47 Average Difference: -0.576 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 49 Average Difference: -0.460 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.963 ppm Count: 49 Average Difference: -0.544 +/- 1.906 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 46 Average Difference: -0.107 +/- 0.582 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.720 -0.204 RESID 119 (S): C 174.373 174.373 174.706 -0.333 RESID 119 (S): CA 58.252 58.252 57.910 0.342 RESID 119 (S): CB 63.971 63.971 63.997 -0.026 RESID 120 (R): N 122.929 122.929 121.523 1.406 RESID 120 (R): HA 4.274 4.274 4.014 0.260 RESID 120 (R): C 175.956 175.956 174.621 1.335 RESID 120 (R): CA 56.338 56.338 57.726 -1.388 RESID 120 (R): CB 30.828 30.828 30.413 0.415 RESID 120 (R): H 8.443 8.443 8.620 -0.177 RESID 121 (Q): N 122.311 122.311 117.390 4.921 RESID 121 (Q): HA 4.255 4.255 4.467 -0.212 RESID 121 (Q): C 175.601 175.601 174.825 0.776 RESID 121 (Q): CA 55.860 55.860 55.797 0.063 RESID 121 (Q): CB 29.407 29.407 28.020 1.387 RESID 121 (Q): H 8.402 8.402 8.561 -0.159 RESID 122 (I): N 122.800 122.800 116.394 6.406 RESID 122 (I): HA 4.087 4.087 4.616 -0.529 RESID 122 (I): C 176.028 176.028 175.358 0.670 RESID 122 (I): CA 60.997 60.997 59.644 1.353 RESID 122 (I): CB 38.487 38.487 39.103 -0.616 RESID 122 (I): H 8.134 8.134 7.809 0.325 RESID 123 (V): N 123.781 123.781 121.447 2.334 RESID 123 (V): HA 4.063 4.063 4.238 -0.175 RESID 123 (V): C 175.544 175.544 175.996 -0.452 RESID 123 (V): CA 62.081 62.081 62.451 -0.370 RESID 123 (V): CB 32.741 32.741 32.845 -0.104 RESID 123 (V): H 8.093 8.093 8.160 -0.067 RESID 124 (D): N 124.076 124.076 125.887 -1.811 RESID 124 (D): HA 4.539 4.539 4.603 -0.064 RESID 124 (D): C 175.736 175.736 175.176 0.560 RESID 124 (D): CA 54.182 54.182 54.207 -0.025 RESID 124 (D): CB 41.273 41.273 41.471 -0.198 RESID 124 (D): H 8.218 8.218 8.494 -0.276 RESID 125 (A): N 124.017 124.017 121.104 2.913 RESID 125 (A): HA 4.228 4.228 4.686 -0.458 RESID 125 (A): C 177.525 177.525 176.076 1.449 RESID 125 (A): CA 52.807 52.807 51.512 1.295 RESID 125 (A): CB 19.142 19.142 20.212 -1.070 RESID 125 (A): H 8.180 8.180 8.209 -0.029 RESID 126 (Q): N 118.017 118.017 119.837 -1.820 RESID 126 (Q): HA 4.275 4.275 4.396 -0.121 RESID 126 (Q): C 175.476 175.476 173.855 1.621 RESID 126 (Q): CA 55.585 55.585 55.274 0.311 RESID 126 (Q): CB 29.361 29.361 29.567 -0.206 RESID 126 (Q): H 8.236 8.236 8.483 -0.247 RESID 127 (A): N 125.934 125.934 123.964 1.970 RESID 127 (A): HA 4.384 4.384 4.788 -0.404 RESID 127 (A): C 176.877 176.877 175.812 1.065 RESID 127 (A): CA 51.931 51.931 51.451 0.480 RESID 127 (A): CB 19.383 19.383 19.830 -0.447 RESID 127 (A): H 8.190 8.190 8.407 -0.217 RESID 128 (V): N 119.245 119.245 117.090 2.155 RESID 128 (V): HA 4.534 4.534 4.531 0.003 RESID 128 (V): C 173.782 173.782 174.171 -0.389 RESID 128 (V): CA 59.740 59.740 60.456 -0.716 RESID 128 (V): CB 34.861 34.861 35.307 -0.446 RESID 128 (V): H 8.090 8.090 8.227 -0.137 RESID 129 (C): N 124.764 124.764 127.021 -2.257 RESID 129 (C): HA 3.834 3.834 4.512 -0.678 RESID 129 (C): CA 59.306 59.306 59.565 -0.259 RESID 129 (C): CB 31.145 31.145 26.322 4.823 RESID 129 (C): H 9.321 9.321 8.837 0.484 RESID 130 (T): HA 4.057 4.057 4.043 0.014 RESID 130 (T): C 174.475 174.475 175.134 -0.659 RESID 130 (T): CA 65.880 65.880 65.318 0.562 RESID 130 (T): CB 69.861 69.861 68.805 1.056 RESID 131 (R): N 121.766 121.766 117.832 3.934 RESID 131 (R): HA 4.227 4.227 4.373 -0.146 RESID 131 (R): C 177.105 177.105 176.939 0.166 RESID 131 (R): CA 58.600 58.600 58.456 0.144 RESID 131 (R): CB 30.268 30.268 30.542 -0.274 RESID 131 (R): H 8.576 8.576 7.723 0.853 RESID 132 (C): N 118.032 118.032 114.111 3.921 RESID 132 (C): HA 4.902 4.902 4.786 0.116 RESID 132 (C): C 175.979 175.979 173.961 2.018 RESID 132 (C): CA 58.973 58.973 58.004 0.969 RESID 132 (C): CB 32.854 32.854 30.121 2.733 RESID 132 (C): H 8.114 8.114 7.628 0.486 RESID 133 (K): N 116.801 116.801 120.017 -3.216 RESID 133 (K): HA 4.144 4.144 4.077 0.067 RESID 133 (K): C 175.858 175.858 175.544 0.314 RESID 133 (K): CA 58.420 58.420 57.243 1.177 RESID 133 (K): CB 29.451 29.451 29.730 -0.279 RESID 133 (K): H 7.906 7.906 8.447 -0.541 RESID 134 (E): N 120.542 120.542 119.483 1.059 RESID 134 (E): HA 4.507 4.507 4.226 0.281 RESID 134 (E): C 175.591 175.591 176.845 -1.254 RESID 134 (E): CA 56.441 56.441 56.405 0.036 RESID 134 (E): CB 30.207 30.207 29.660 0.548 RESID 134 (E): H 8.320 8.320 8.576 -0.256 RESID 135 (S): N 115.552 115.552 113.628 1.924 RESID 135 (S): HA 4.200 4.200 4.434 -0.234 RESID 135 (S): C 173.845 173.845 173.327 0.518 RESID 135 (S): CA 60.404 60.404 58.428 1.976 RESID 135 (S): CB 62.981 62.981 62.722 0.258 RESID 135 (S): H 8.743 8.743 8.054 0.689 RESID 136 (A): N 123.966 123.966 122.851 1.115 RESID 136 (A): HA 3.877 3.877 4.453 -0.576 RESID 136 (A): C 174.859 174.859 175.925 -1.066 RESID 136 (A): CA 51.948 51.948 52.092 -0.144 RESID 136 (A): CB 21.189 21.189 20.223 0.966 RESID 136 (A): H 8.010 8.010 7.883 0.127 RESID 137 (D): N 117.152 117.152 119.915 -2.763 RESID 137 (D): HA 4.874 4.874 4.890 -0.016 RESID 137 (D): C 174.877 174.877 174.281 0.596 RESID 137 (D): CA 55.116 55.116 54.368 0.748 RESID 137 (D): CB 46.980 46.980 41.607 5.373 RESID 137 (D): H 8.258 8.258 8.512 -0.254 RESID 138 (F): N 118.430 118.430 121.570 -3.140 RESID 138 (F): HA 5.002 5.002 4.943 0.059 RESID 138 (F): C 173.297 173.297 173.606 -0.309 RESID 138 (F): CA 57.244 57.244 57.507 -0.263 RESID 138 (F): CB 44.932 44.932 43.604 1.328 RESID 138 (F): H 8.615 8.615 8.027 0.588 RESID 139 (W): N 121.157 121.157 124.608 -3.451 RESID 139 (W): HA 5.355 5.355 5.310 0.045 RESID 139 (W): C 174.113 174.113 173.644 0.469 RESID 139 (W): CA 55.168 55.168 55.539 -0.371 RESID 139 (W): CB 33.026 33.026 33.899 -0.873 RESID 139 (W): H 9.008 9.008 9.274 -0.266 RESID 140 (C): N 126.488 126.488 124.977 1.511 RESID 140 (C): HA 4.653 4.653 4.518 0.135 RESID 140 (C): C 175.996 175.996 174.575 1.421 RESID 140 (C): CA 58.057 58.057 57.903 0.154 RESID 140 (C): CB 29.985 29.985 27.427 2.558 RESID 140 (C): H 7.982 7.982 8.185 -0.203 RESID 141 (F): N 127.320 127.320 127.958 -0.638 RESID 141 (F): HA 4.054 4.054 4.507 -0.453 RESID 141 (F): C 176.492 176.492 176.219 0.273 RESID 141 (F): CA 60.989 60.989 60.129 0.860 RESID 141 (F): CB 39.427 39.427 39.565 -0.138 RESID 141 (F): H 8.623 8.623 8.547 0.076 RESID 142 (E): N 121.219 121.219 118.317 2.902 RESID 142 (E): HA 4.050 4.050 3.886 0.164 RESID 142 (E): C 178.790 178.790 177.500 1.290 RESID 142 (E): CA 59.490 59.490 58.548 0.942 RESID 142 (E): CB 29.245 29.245 29.629 -0.384 RESID 142 (E): H 8.441 8.441 8.433 0.008 RESID 143 (C): N 121.077 121.077 115.826 5.251 RESID 143 (C): HA 4.097 4.097 4.323 -0.226 RESID 143 (C): C 175.405 175.405 174.413 0.992 RESID 143 (C): CA 62.325 62.325 58.991 3.334 RESID 143 (C): CB 29.885 29.885 27.386 2.499 RESID 143 (C): H 9.125 9.125 7.789 1.336 RESID 144 (E): N 115.953 115.953 115.652 0.301 RESID 144 (E): HA 2.998 2.998 4.007 -1.009 RESID 144 (E): C 175.136 175.136 174.723 0.413 RESID 144 (E): CA 56.911 56.911 57.236 -0.325 RESID 144 (E): CB 26.645 26.645 26.576 0.069 RESID 144 (E): H 7.450 7.450 7.896 -0.446 RESID 145 (Q): N 127.950 127.950 113.151 14.799 RESID 145 (Q): HA 4.614 4.614 4.835 -0.221 RESID 145 (Q): C 174.620 174.620 173.184 1.436 RESID 145 (Q): CA 54.350 54.350 53.657 0.693 RESID 145 (Q): CB 33.406 33.406 32.569 0.836 RESID 145 (Q): H 6.087 6.087 6.974 -0.887 RESID 146 (L): N 123.287 123.287 121.688 1.599 RESID 146 (L): HA 5.258 5.258 5.037 0.221 RESID 146 (L): C 177.273 177.273 175.403 1.870 RESID 146 (L): CA 53.666 53.666 54.782 -1.116 RESID 146 (L): CB 44.338 44.338 44.830 -0.492 RESID 146 (L): H 8.176 8.176 8.784 -0.608 RESID 147 (L): N 121.234 121.234 119.779 1.455 RESID 147 (L): HA 6.334 6.334 4.820 1.514 RESID 147 (L): C 178.354 178.354 174.932 3.422 RESID 147 (L): CA 53.639 53.639 53.562 0.077 RESID 147 (L): CB 48.304 48.304 47.889 0.415 RESID 147 (L): H 9.059 9.059 9.364 -0.305 RESID 148 (C): N 122.206 122.206 114.373 7.833 RESID 148 (C): HA 5.211 5.211 5.160 0.051 RESID 148 (C): C 175.118 175.118 176.055 -0.937 RESID 148 (C): CA 58.640 58.640 56.152 2.488 RESID 148 (C): CB 32.059 32.059 30.961 1.098 RESID 148 (C): H 9.582 9.582 8.560 1.022 RESID 149 (A): N 122.507 122.507 123.951 -1.444 RESID 149 (A): HA 4.370 4.370 3.100 1.270 RESID 149 (A): C 179.847 179.847 179.175 0.672 RESID 149 (A): CA 56.405 56.405 55.448 0.957 RESID 149 (A): CB 18.503 18.503 18.354 0.149 RESID 149 (A): H 9.776 9.776 8.920 0.856 RESID 150 (K): N 119.596 119.596 117.737 1.859 RESID 150 (K): HA 4.266 4.266 4.076 0.190 RESID 150 (K): C 180.569 180.569 178.364 2.205 RESID 150 (K): CA 59.821 59.821 59.610 0.211 RESID 150 (K): CB 32.569 32.569 32.232 0.337 RESID 150 (K): H 8.171 8.171 8.270 -0.099 RESID 151 (C): N 126.383 126.383 119.500 6.883 RESID 151 (C): HA 4.079 4.079 4.294 -0.215 RESID 151 (C): C 178.531 178.531 176.604 1.927 RESID 151 (C): CA 65.292 65.292 62.982 2.310 RESID 151 (C): CB 30.203 30.203 25.969 4.234 RESID 151 (C): H 9.489 9.489 7.508 1.981 RESID 152 (F): N 121.096 121.096 120.504 0.592 RESID 152 (F): HA 4.065 4.065 3.987 0.078 RESID 152 (F): C 176.966 176.966 177.075 -0.109 RESID 152 (F): CA 61.296 61.296 61.904 -0.608 RESID 152 (F): CB 39.361 39.361 38.642 0.719 RESID 152 (F): H 9.550 9.550 9.015 0.535 RESID 153 (E): N 119.748 119.748 118.281 1.467 RESID 153 (E): HA 3.740 3.740 3.980 -0.240 RESID 153 (E): C 179.160 179.160 179.159 0.001 RESID 153 (E): CA 59.640 59.640 59.854 -0.214 RESID 153 (E): CB 29.344 29.344 29.435 -0.091 RESID 153 (E): H 7.999 7.999 7.724 0.275 RESID 154 (A): N 120.137 120.137 121.834 -1.697 RESID 154 (A): HA 3.911 3.911 4.253 -0.342 RESID 154 (A): C 178.305 178.305 180.347 -2.042 RESID 154 (A): CA 54.946 54.946 55.048 -0.102 RESID 154 (A): CB 17.858 17.858 18.322 -0.464 RESID 154 (A): H 7.151 7.151 7.621 -0.470 RESID 155 (H): N 119.326 119.326 118.770 0.556 RESID 155 (H): HA 4.067 4.067 4.296 -0.229 RESID 155 (H): C 175.549 175.549 176.865 -1.316 RESID 155 (H): CA 59.746 59.746 59.388 0.358 RESID 155 (H): CB 28.308 28.308 29.739 -1.431 RESID 155 (H): H 8.275 8.275 8.786 -0.511 RESID 156 (Q): N 115.126 115.126 114.014 1.112 RESID 156 (Q): HA 3.852 3.852 4.301 -0.449 RESID 156 (Q): C 176.924 176.924 175.512 1.412 RESID 156 (Q): CA 56.545 56.545 55.056 1.489 RESID 156 (Q): CB 29.457 29.457 28.419 1.038 RESID 156 (Q): H 8.086 8.086 7.641 0.445 RESID 157 (W): N 118.772 118.772 121.446 -2.674 RESID 157 (W): HA 4.078 4.078 4.650 -0.572 RESID 157 (W): C 177.467 177.467 175.820 1.647 RESID 157 (W): CA 59.400 59.400 58.344 1.056 RESID 157 (W): CB 28.735 28.735 31.196 -2.461 RESID 157 (W): H 7.357 7.357 8.084 -0.727 RESID 158 (F): N 113.629 113.629 118.644 -5.015 RESID 158 (F): HA 4.308 4.308 4.104 0.204 RESID 158 (F): C 175.240 175.240 174.008 1.232 RESID 158 (F): CA 60.343 60.343 58.526 1.817 RESID 158 (F): CB 40.687 40.687 39.771 0.916 RESID 158 (F): H 7.467 7.467 8.045 -0.578 RESID 159 (L): N 118.844 118.844 118.324 0.520 RESID 159 (L): HA 4.197 4.197 4.281 -0.084 RESID 159 (L): C 175.720 175.720 174.306 1.414 RESID 159 (L): CA 53.597 53.597 53.893 -0.296 RESID 159 (L): CB 44.008 44.008 44.822 -0.814 RESID 159 (L): H 7.829 7.829 7.221 0.608 RESID 160 (K): N 120.779 120.779 121.549 -0.770 RESID 160 (K): HA 4.260 4.260 4.258 0.002 RESID 160 (K): C 175.019 175.019 175.245 -0.226 RESID 160 (K): CA 55.074 55.074 55.517 -0.444 RESID 160 (K): CB 30.820 30.820 32.427 -1.607 RESID 160 (K): H 7.998 7.998 8.175 -0.176 RESID 161 (H): N 122.492 122.492 120.723 1.769 RESID 161 (H): HA 5.136 5.136 4.706 0.430 RESID 161 (H): C 175.562 175.562 173.402 2.160 RESID 161 (H): CA 52.168 52.168 53.963 -1.795 RESID 161 (H): CB 37.776 37.776 31.038 6.738 RESID 161 (H): H 8.329 8.329 7.961 0.368 RESID 162 (E): N 123.147 123.147 120.671 2.476 RESID 162 (E): HA 4.585 4.585 4.368 0.217 RESID 162 (E): C 174.307 174.307 175.352 -1.045 RESID 162 (E): CA 56.258 56.258 56.954 -0.696 RESID 162 (E): CB 30.185 30.185 30.042 0.143 RESID 162 (E): H 9.339 9.339 8.695 0.644 RESID 163 (A): N 126.191 126.191 127.774 -1.583 RESID 163 (A): HA 5.196 5.196 4.653 0.543 RESID 163 (A): C 176.359 176.359 176.576 -0.217 RESID 163 (A): CA 51.434 51.434 51.267 0.168 RESID 163 (A): CB 22.964 22.964 21.948 1.016 RESID 163 (A): H 8.341 8.341 8.395 -0.054 RESID 164 (R): N 118.570 118.570 120.646 -2.076 RESID 164 (R): HA 5.330 5.330 4.998 0.332 RESID 164 (R): CA 52.977 52.977 52.670 0.307 RESID 164 (R): CB 32.337 32.337 32.653 -0.316 RESID 164 (R): H 8.956 8.956 9.168 -0.212 RESID 165 (P): HA 4.448 4.448 4.458 -0.010 RESID 165 (P): C 177.148 177.148 176.466 0.682 RESID 165 (P): CA 62.074 62.074 62.635 -0.561 RESID 165 (P): CB 32.019 32.019 32.138 -0.119 RESID 166 (L): N 121.725 121.725 121.040 0.685 RESID 166 (L): HA 4.042 4.042 4.317 -0.275 RESID 166 (L): C 177.113 177.113 176.558 0.555 RESID 166 (L): CA 55.705 55.705 53.961 1.744 RESID 166 (L): CB 41.671 41.671 41.535 0.136 RESID 166 (L): H 7.726 7.726 7.373 0.353 RESID 167 (A): N 122.489 122.489 120.615 1.874 RESID 167 (A): HA 4.352 4.352 4.222 0.130 RESID 167 (A): C 176.119 176.119 176.760 -0.641 RESID 167 (A): CA 51.891 51.891 51.493 0.398 RESID 167 (A): CB 19.431 19.431 19.468 -0.037 RESID 167 (A): H 7.990 7.990 7.303 0.687 N HA C CA CB H RESID 120 (R): 1.406 0.260 1.335 -1.388 0.415 -0.177 RESID 121 (Q): 4.921 -0.212 0.776 0.063 1.387 -0.159 RESID 122 (I): 6.406 -0.529 0.670 1.353 -0.616 0.325 RESID 123 (V): 2.334 -0.175 -0.452 -0.370 -0.104 -0.067 RESID 124 (D): -1.811 -0.064 0.560 -0.025 -0.198 -0.276 RESID 125 (A): 2.913 -0.458 1.449 1.295 -1.070 -0.029 RESID 126 (Q): -1.820 -0.121 1.621 0.311 -0.206 -0.247 RESID 127 (A): 1.970 -0.404 1.065 0.480 -0.447 -0.217 RESID 128 (V): 2.155 0.003 -0.389 -0.716 -0.446 -0.137 RESID 129 (C): -2.257 -0.678 ----- -0.259 4.823 0.484 RESID 130 (T): ----- 0.014 -0.659 0.562 1.056 ----- RESID 131 (R): 3.934 -0.146 0.166 0.144 -0.274 0.853 RESID 132 (C): 3.921 0.116 2.018 0.969 2.733 0.486 RESID 133 (K): -3.216 0.067 0.314 1.177 -0.279 -0.541 RESID 134 (E): 1.059 0.281 -1.254 0.036 0.548 -0.256 RESID 135 (S): 1.924 -0.234 0.518 1.976 0.258 0.689 RESID 136 (A): 1.115 -0.576 -1.066 -0.144 0.966 0.127 RESID 137 (D): -2.763 -0.016 0.596 0.748 5.373 -0.254 RESID 138 (F): -3.140 0.059 -0.309 -0.263 1.328 0.588 RESID 139 (W): -3.451 0.045 0.469 -0.371 -0.873 -0.266 RESID 140 (C): 1.511 0.135 1.421 0.154 2.558 -0.203 RESID 141 (F): -0.638 -0.453 0.273 0.860 -0.138 0.076 RESID 142 (E): 2.902 0.164 1.290 0.942 -0.384 0.008 RESID 143 (C): 5.251 -0.226 0.992 3.334 2.499 1.336 RESID 144 (E): 0.301 -1.009 0.413 -0.325 0.069 -0.446 RESID 145 (Q): 14.799 -0.221 1.436 0.693 0.836 -0.887 RESID 146 (L): 1.599 0.221 1.870 -1.116 -0.492 -0.608 RESID 147 (L): 1.455 1.514 3.422 0.077 0.415 -0.305 RESID 148 (C): 7.833 0.051 -0.937 2.488 1.098 1.022 RESID 149 (A): -1.444 1.270 0.672 0.957 0.149 0.856 RESID 150 (K): 1.859 0.190 2.205 0.211 0.337 -0.099 RESID 151 (C): 6.883 -0.215 1.927 2.310 4.234 1.981 RESID 152 (F): 0.592 0.078 -0.109 -0.608 0.719 0.535 RESID 153 (E): 1.467 -0.240 0.001 -0.214 -0.091 0.275 RESID 154 (A): -1.697 -0.342 -2.042 -0.102 -0.464 -0.470 RESID 155 (H): 0.556 -0.229 -1.316 0.358 -1.431 -0.511 RESID 156 (Q): 1.112 -0.449 1.412 1.489 1.038 0.445 RESID 157 (W): -2.674 -0.572 1.647 1.056 -2.461 -0.727 RESID 158 (F): -5.015 0.204 1.232 1.817 0.916 -0.578 RESID 159 (L): 0.520 -0.084 1.414 -0.296 -0.814 0.608 RESID 160 (K): -0.770 0.002 -0.226 -0.444 -1.607 -0.176 RESID 161 (H): 1.769 0.430 2.160 -1.795 6.738 0.368 RESID 162 (E): 2.476 0.217 -1.045 -0.696 0.143 0.644 RESID 163 (A): -1.583 0.543 -0.217 0.168 1.016 -0.054 RESID 164 (R): -2.076 0.332 ----- 0.307 -0.316 -0.212 RESID 165 (P): ----- -0.010 0.682 -0.561 -0.119 ----- RESID 166 (L): 0.685 -0.275 0.555 1.744 0.136 0.353 RESID 167 (A): 1.874 0.130 -0.641 0.398 -0.037 0.687 DATA CS_STAT_INFO N RMS: 3.656 ppm Count: 46 Average Difference: -1.199 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 49 Average Difference: 0.037 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 47 Average Difference: -0.544 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 49 Average Difference: -0.390 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 49 Average Difference: -0.590 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 46 Average Difference: -0.105 +/- 0.575 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.703 -0.187 RESID 119 (S): C 174.373 174.373 175.082 -0.709 RESID 119 (S): CA 58.252 58.252 57.953 0.299 RESID 119 (S): CB 63.971 63.971 64.006 -0.035 RESID 120 (R): N 122.929 122.929 122.356 0.573 RESID 120 (R): HA 4.274 4.274 4.011 0.263 RESID 120 (R): C 175.956 175.956 175.395 0.561 RESID 120 (R): CA 56.338 56.338 57.297 -0.959 RESID 120 (R): CB 30.828 30.828 29.889 0.939 RESID 120 (R): H 8.443 8.443 8.918 -0.475 RESID 121 (Q): N 122.311 122.311 119.389 2.922 RESID 121 (Q): HA 4.255 4.255 4.486 -0.231 RESID 121 (Q): C 175.601 175.601 175.676 -0.075 RESID 121 (Q): CA 55.860 55.860 55.767 0.092 RESID 121 (Q): CB 29.407 29.407 28.550 0.857 RESID 121 (Q): H 8.402 8.402 8.449 -0.047 RESID 122 (I): N 122.800 122.800 117.376 5.424 RESID 122 (I): HA 4.087 4.087 4.625 -0.538 RESID 122 (I): C 176.028 176.028 174.544 1.484 RESID 122 (I): CA 60.997 60.997 60.627 0.370 RESID 122 (I): CB 38.487 38.487 38.964 -0.477 RESID 122 (I): H 8.134 8.134 7.498 0.636 RESID 123 (V): N 123.781 123.781 118.720 5.061 RESID 123 (V): HA 4.063 4.063 4.276 -0.213 RESID 123 (V): C 175.544 175.544 174.439 1.105 RESID 123 (V): CA 62.081 62.081 61.481 0.600 RESID 123 (V): CB 32.741 32.741 34.658 -1.917 RESID 123 (V): H 8.093 8.093 7.999 0.094 RESID 124 (D): N 124.076 124.076 125.538 -1.462 RESID 124 (D): HA 4.539 4.539 4.804 -0.265 RESID 124 (D): C 175.736 175.736 175.336 0.400 RESID 124 (D): CA 54.182 54.182 53.508 0.674 RESID 124 (D): CB 41.273 41.273 41.710 -0.437 RESID 124 (D): H 8.218 8.218 8.183 0.035 RESID 125 (A): N 124.017 124.017 122.878 1.139 RESID 125 (A): HA 4.228 4.228 4.142 0.086 RESID 125 (A): C 177.525 177.525 176.894 0.631 RESID 125 (A): CA 52.807 52.807 53.111 -0.304 RESID 125 (A): CB 19.142 19.142 19.164 -0.022 RESID 125 (A): H 8.180 8.180 8.131 0.049 RESID 126 (Q): N 118.017 118.017 120.638 -2.621 RESID 126 (Q): HA 4.275 4.275 4.486 -0.211 RESID 126 (Q): C 175.476 175.476 173.821 1.655 RESID 126 (Q): CA 55.585 55.585 54.753 0.832 RESID 126 (Q): CB 29.361 29.361 30.451 -1.089 RESID 126 (Q): H 8.236 8.236 8.568 -0.332 RESID 127 (A): N 125.934 125.934 124.334 1.600 RESID 127 (A): HA 4.384 4.384 4.772 -0.388 RESID 127 (A): C 176.877 176.877 175.762 1.115 RESID 127 (A): CA 51.931 51.931 51.299 0.632 RESID 127 (A): CB 19.383 19.383 20.197 -0.814 RESID 127 (A): H 8.190 8.190 8.409 -0.219 RESID 128 (V): N 119.245 119.245 118.120 1.125 RESID 128 (V): HA 4.534 4.534 4.488 0.046 RESID 128 (V): C 173.782 173.782 174.122 -0.340 RESID 128 (V): CA 59.740 59.740 60.568 -0.828 RESID 128 (V): CB 34.861 34.861 34.769 0.092 RESID 128 (V): H 8.090 8.090 8.263 -0.173 RESID 129 (C): N 124.764 124.764 126.934 -2.170 RESID 129 (C): HA 3.834 3.834 4.510 -0.676 RESID 129 (C): CA 59.306 59.306 59.705 -0.399 RESID 129 (C): CB 31.145 31.145 26.190 4.955 RESID 129 (C): H 9.321 9.321 8.834 0.487 RESID 130 (T): HA 4.057 4.057 4.003 0.054 RESID 130 (T): C 174.475 174.475 175.463 -0.988 RESID 130 (T): CA 65.880 65.880 65.315 0.565 RESID 130 (T): CB 69.861 69.861 68.958 0.903 RESID 131 (R): N 121.766 121.766 118.300 3.466 RESID 131 (R): HA 4.227 4.227 4.321 -0.094 RESID 131 (R): C 177.105 177.105 176.936 0.169 RESID 131 (R): CA 58.600 58.600 58.467 0.133 RESID 131 (R): CB 30.268 30.268 30.526 -0.258 RESID 131 (R): H 8.576 8.576 7.741 0.835 RESID 132 (C): N 118.032 118.032 113.582 4.450 RESID 132 (C): HA 4.902 4.902 4.796 0.106 RESID 132 (C): C 175.979 175.979 174.038 1.941 RESID 132 (C): CA 58.973 58.973 57.899 1.074 RESID 132 (C): CB 32.854 32.854 30.111 2.743 RESID 132 (C): H 8.114 8.114 7.627 0.487 RESID 133 (K): N 116.801 116.801 120.029 -3.228 RESID 133 (K): HA 4.144 4.144 4.085 0.059 RESID 133 (K): C 175.858 175.858 175.561 0.297 RESID 133 (K): CA 58.420 58.420 57.239 1.181 RESID 133 (K): CB 29.451 29.451 29.719 -0.268 RESID 133 (K): H 7.906 7.906 8.449 -0.543 RESID 134 (E): N 120.542 120.542 119.449 1.093 RESID 134 (E): HA 4.507 4.507 4.240 0.267 RESID 134 (E): C 175.591 175.591 176.859 -1.268 RESID 134 (E): CA 56.441 56.441 56.386 0.056 RESID 134 (E): CB 30.207 30.207 29.595 0.612 RESID 134 (E): H 8.320 8.320 8.594 -0.274 RESID 135 (S): N 115.552 115.552 113.268 2.284 RESID 135 (S): HA 4.200 4.200 4.462 -0.262 RESID 135 (S): C 173.845 173.845 173.668 0.177 RESID 135 (S): CA 60.404 60.404 58.866 1.538 RESID 135 (S): CB 62.981 62.981 62.322 0.659 RESID 135 (S): H 8.743 8.743 8.052 0.691 RESID 136 (A): N 123.966 123.966 122.432 1.534 RESID 136 (A): HA 3.877 3.877 4.427 -0.550 RESID 136 (A): C 174.859 174.859 176.091 -1.232 RESID 136 (A): CA 51.948 51.948 51.924 0.024 RESID 136 (A): CB 21.189 21.189 20.294 0.895 RESID 136 (A): H 8.010 8.010 7.894 0.116 RESID 137 (D): N 117.152 117.152 119.944 -2.792 RESID 137 (D): HA 4.874 4.874 4.889 -0.015 RESID 137 (D): C 174.877 174.877 174.266 0.611 RESID 137 (D): CA 55.116 55.116 54.377 0.739 RESID 137 (D): CB 46.980 46.980 41.637 5.343 RESID 137 (D): H 8.258 8.258 8.513 -0.255 RESID 138 (F): N 118.430 118.430 121.531 -3.101 RESID 138 (F): HA 5.002 5.002 4.941 0.061 RESID 138 (F): C 173.297 173.297 173.592 -0.295 RESID 138 (F): CA 57.244 57.244 57.502 -0.258 RESID 138 (F): CB 44.932 44.932 43.606 1.326 RESID 138 (F): H 8.615 8.615 8.028 0.587 RESID 139 (W): N 121.157 121.157 124.584 -3.427 RESID 139 (W): HA 5.355 5.355 5.308 0.047 RESID 139 (W): C 174.113 174.113 173.634 0.479 RESID 139 (W): CA 55.168 55.168 55.552 -0.384 RESID 139 (W): CB 33.026 33.026 33.875 -0.849 RESID 139 (W): H 9.008 9.008 9.322 -0.314 RESID 140 (C): N 126.488 126.488 125.016 1.472 RESID 140 (C): HA 4.653 4.653 4.504 0.149 RESID 140 (C): C 175.996 175.996 174.496 1.500 RESID 140 (C): CA 58.057 58.057 57.927 0.130 RESID 140 (C): CB 29.985 29.985 27.541 2.444 RESID 140 (C): H 7.982 7.982 8.173 -0.191 RESID 141 (F): N 127.320 127.320 127.871 -0.551 RESID 141 (F): HA 4.054 4.054 4.530 -0.476 RESID 141 (F): C 176.492 176.492 176.128 0.364 RESID 141 (F): CA 60.989 60.989 59.587 1.401 RESID 141 (F): CB 39.427 39.427 39.806 -0.379 RESID 141 (F): H 8.623 8.623 8.603 0.020 RESID 142 (E): N 121.219 121.219 118.389 2.830 RESID 142 (E): HA 4.050 4.050 3.827 0.223 RESID 142 (E): C 178.790 178.790 177.372 1.418 RESID 142 (E): CA 59.490 59.490 58.541 0.949 RESID 142 (E): CB 29.245 29.245 29.657 -0.412 RESID 142 (E): H 8.441 8.441 8.155 0.286 RESID 143 (C): N 121.077 121.077 116.027 5.050 RESID 143 (C): HA 4.097 4.097 4.336 -0.239 RESID 143 (C): C 175.405 175.405 174.318 1.087 RESID 143 (C): CA 62.325 62.325 59.013 3.312 RESID 143 (C): CB 29.885 29.885 27.392 2.493 RESID 143 (C): H 9.125 9.125 7.821 1.304 RESID 144 (E): N 115.953 115.953 115.593 0.360 RESID 144 (E): HA 2.998 2.998 4.058 -1.060 RESID 144 (E): C 175.136 175.136 174.730 0.406 RESID 144 (E): CA 56.911 56.911 57.306 -0.395 RESID 144 (E): CB 26.645 26.645 26.519 0.126 RESID 144 (E): H 7.450 7.450 7.946 -0.496 RESID 145 (Q): N 127.950 127.950 113.227 14.723 RESID 145 (Q): HA 4.614 4.614 4.857 -0.243 RESID 145 (Q): C 174.620 174.620 173.213 1.407 RESID 145 (Q): CA 54.350 54.350 53.705 0.645 RESID 145 (Q): CB 33.406 33.406 32.574 0.832 RESID 145 (Q): H 6.087 6.087 6.980 -0.893 RESID 146 (L): N 123.287 123.287 121.607 1.680 RESID 146 (L): HA 5.258 5.258 5.025 0.233 RESID 146 (L): C 177.273 177.273 175.404 1.869 RESID 146 (L): CA 53.666 53.666 54.760 -1.094 RESID 146 (L): CB 44.338 44.338 44.821 -0.482 RESID 146 (L): H 8.176 8.176 8.784 -0.608 RESID 147 (L): N 121.234 121.234 119.786 1.448 RESID 147 (L): HA 6.334 6.334 4.816 1.518 RESID 147 (L): C 178.354 178.354 174.941 3.413 RESID 147 (L): CA 53.639 53.639 53.557 0.082 RESID 147 (L): CB 48.304 48.304 47.875 0.429 RESID 147 (L): H 9.059 9.059 9.365 -0.306 RESID 148 (C): N 122.206 122.206 114.476 7.730 RESID 148 (C): HA 5.211 5.211 5.159 0.052 RESID 148 (C): C 175.118 175.118 176.083 -0.965 RESID 148 (C): CA 58.640 58.640 56.138 2.502 RESID 148 (C): CB 32.059 32.059 30.941 1.118 RESID 148 (C): H 9.582 9.582 8.560 1.022 RESID 149 (A): N 122.507 122.507 123.964 -1.457 RESID 149 (A): HA 4.370 4.370 3.108 1.262 RESID 149 (A): C 179.847 179.847 179.182 0.665 RESID 149 (A): CA 56.405 56.405 55.460 0.945 RESID 149 (A): CB 18.503 18.503 18.362 0.141 RESID 149 (A): H 9.776 9.776 8.927 0.849 RESID 150 (K): N 119.596 119.596 117.972 1.624 RESID 150 (K): HA 4.266 4.266 4.169 0.097 RESID 150 (K): C 180.569 180.569 178.586 1.983 RESID 150 (K): CA 59.821 59.821 59.183 0.638 RESID 150 (K): CB 32.569 32.569 32.235 0.334 RESID 150 (K): H 8.171 8.171 8.338 -0.167 RESID 151 (C): N 126.383 126.383 119.554 6.829 RESID 151 (C): HA 4.079 4.079 4.289 -0.210 RESID 151 (C): C 178.531 178.531 176.607 1.924 RESID 151 (C): CA 65.292 65.292 63.197 2.095 RESID 151 (C): CB 30.203 30.203 25.974 4.229 RESID 151 (C): H 9.489 9.489 7.506 1.983 RESID 152 (F): N 121.096 121.096 120.497 0.599 RESID 152 (F): HA 4.065 4.065 3.988 0.077 RESID 152 (F): C 176.966 176.966 177.103 -0.137 RESID 152 (F): CA 61.296 61.296 61.923 -0.627 RESID 152 (F): CB 39.361 39.361 38.637 0.724 RESID 152 (F): H 9.550 9.550 9.036 0.514 RESID 153 (E): N 119.748 119.748 118.345 1.403 RESID 153 (E): HA 3.740 3.740 3.982 -0.242 RESID 153 (E): C 179.160 179.160 179.182 -0.022 RESID 153 (E): CA 59.640 59.640 59.819 -0.179 RESID 153 (E): CB 29.344 29.344 29.418 -0.073 RESID 153 (E): H 7.999 7.999 7.707 0.292 RESID 154 (A): N 120.137 120.137 121.915 -1.778 RESID 154 (A): HA 3.911 3.911 4.226 -0.315 RESID 154 (A): C 178.305 178.305 180.358 -2.053 RESID 154 (A): CA 54.946 54.946 55.065 -0.119 RESID 154 (A): CB 17.858 17.858 18.316 -0.458 RESID 154 (A): H 7.151 7.151 7.588 -0.437 RESID 155 (H): N 119.326 119.326 118.715 0.611 RESID 155 (H): HA 4.067 4.067 4.303 -0.236 RESID 155 (H): C 175.549 175.549 176.899 -1.350 RESID 155 (H): CA 59.746 59.746 59.409 0.337 RESID 155 (H): CB 28.308 28.308 29.735 -1.427 RESID 155 (H): H 8.275 8.275 8.854 -0.579 RESID 156 (Q): N 115.126 115.126 113.990 1.136 RESID 156 (Q): HA 3.852 3.852 4.303 -0.451 RESID 156 (Q): C 176.924 176.924 175.519 1.405 RESID 156 (Q): CA 56.545 56.545 55.018 1.527 RESID 156 (Q): CB 29.457 29.457 28.463 0.994 RESID 156 (Q): H 8.086 8.086 7.668 0.418 RESID 157 (W): N 118.772 118.772 121.422 -2.650 RESID 157 (W): HA 4.078 4.078 4.665 -0.587 RESID 157 (W): C 177.467 177.467 175.753 1.714 RESID 157 (W): CA 59.400 59.400 58.325 1.075 RESID 157 (W): CB 28.735 28.735 31.367 -2.632 RESID 157 (W): H 7.357 7.357 8.102 -0.745 RESID 158 (F): N 113.629 113.629 118.054 -4.425 RESID 158 (F): HA 4.308 4.308 4.152 0.156 RESID 158 (F): C 175.240 175.240 173.896 1.344 RESID 158 (F): CA 60.343 60.343 58.430 1.913 RESID 158 (F): CB 40.687 40.687 39.466 1.221 RESID 158 (F): H 7.467 7.467 8.102 -0.635 RESID 159 (L): N 118.844 118.844 117.833 1.011 RESID 159 (L): HA 4.197 4.197 4.207 -0.010 RESID 159 (L): C 175.720 175.720 174.378 1.342 RESID 159 (L): CA 53.597 53.597 53.670 -0.073 RESID 159 (L): CB 44.008 44.008 45.325 -1.317 RESID 159 (L): H 7.829 7.829 6.986 0.843 RESID 160 (K): N 120.779 120.779 121.352 -0.573 RESID 160 (K): HA 4.260 4.260 4.307 -0.047 RESID 160 (K): C 175.019 175.019 175.183 -0.164 RESID 160 (K): CA 55.074 55.074 55.526 -0.452 RESID 160 (K): CB 30.820 30.820 32.349 -1.529 RESID 160 (K): H 7.998 7.998 8.267 -0.269 RESID 161 (H): N 122.492 122.492 120.572 1.920 RESID 161 (H): HA 5.136 5.136 4.700 0.436 RESID 161 (H): C 175.562 175.562 173.411 2.151 RESID 161 (H): CA 52.168 52.168 54.003 -1.835 RESID 161 (H): CB 37.776 37.776 31.015 6.761 RESID 161 (H): H 8.329 8.329 7.953 0.376 RESID 162 (E): N 123.147 123.147 120.512 2.635 RESID 162 (E): HA 4.585 4.585 4.372 0.213 RESID 162 (E): C 174.307 174.307 175.416 -1.109 RESID 162 (E): CA 56.258 56.258 56.982 -0.724 RESID 162 (E): CB 30.185 30.185 30.151 0.034 RESID 162 (E): H 9.339 9.339 8.666 0.673 RESID 163 (A): N 126.191 126.191 127.576 -1.385 RESID 163 (A): HA 5.196 5.196 4.674 0.522 RESID 163 (A): C 176.359 176.359 176.689 -0.330 RESID 163 (A): CA 51.434 51.434 51.262 0.172 RESID 163 (A): CB 22.964 22.964 22.151 0.813 RESID 163 (A): H 8.341 8.341 8.401 -0.060 RESID 164 (R): N 118.570 118.570 121.094 -2.524 RESID 164 (R): HA 5.330 5.330 5.001 0.329 RESID 164 (R): CA 52.977 52.977 52.753 0.224 RESID 164 (R): CB 32.337 32.337 32.754 -0.417 RESID 164 (R): H 8.956 8.956 9.211 -0.255 RESID 165 (P): HA 4.448 4.448 4.440 0.008 RESID 165 (P): C 177.148 177.148 176.052 1.096 RESID 165 (P): CA 62.074 62.074 62.623 -0.549 RESID 165 (P): CB 32.019 32.019 32.107 -0.088 RESID 166 (L): N 121.725 121.725 119.571 2.154 RESID 166 (L): HA 4.042 4.042 4.318 -0.276 RESID 166 (L): C 177.113 177.113 175.851 1.262 RESID 166 (L): CA 55.705 55.705 54.125 1.580 RESID 166 (L): CB 41.671 41.671 41.394 0.277 RESID 166 (L): H 7.726 7.726 7.593 0.133 RESID 167 (A): N 122.489 122.489 120.478 2.011 RESID 167 (A): HA 4.352 4.352 4.411 -0.059 RESID 167 (A): C 176.119 176.119 176.435 -0.316 RESID 167 (A): CA 51.891 51.891 51.181 0.710 RESID 167 (A): CB 19.431 19.431 20.517 -1.086 RESID 167 (A): H 7.990 7.990 7.268 0.722 N HA C CA CB H RESID 120 (R): 0.573 0.263 0.561 -0.959 0.939 -0.475 RESID 121 (Q): 2.922 -0.231 -0.075 0.092 0.857 -0.047 RESID 122 (I): 5.424 -0.538 1.484 0.370 -0.477 0.636 RESID 123 (V): 5.061 -0.213 1.105 0.600 -1.917 0.094 RESID 124 (D): -1.462 -0.265 0.400 0.674 -0.437 0.035 RESID 125 (A): 1.139 0.086 0.631 -0.304 -0.022 0.049 RESID 126 (Q): -2.621 -0.211 1.655 0.832 -1.089 -0.332 RESID 127 (A): 1.600 -0.388 1.115 0.632 -0.814 -0.219 RESID 128 (V): 1.125 0.046 -0.340 -0.828 0.092 -0.173 RESID 129 (C): -2.170 -0.676 ----- -0.399 4.955 0.487 RESID 130 (T): ----- 0.054 -0.988 0.565 0.903 ----- RESID 131 (R): 3.466 -0.094 0.169 0.133 -0.258 0.835 RESID 132 (C): 4.450 0.106 1.941 1.074 2.743 0.487 RESID 133 (K): -3.228 0.059 0.297 1.181 -0.268 -0.543 RESID 134 (E): 1.093 0.267 -1.268 0.056 0.612 -0.274 RESID 135 (S): 2.284 -0.262 0.177 1.538 0.659 0.691 RESID 136 (A): 1.534 -0.550 -1.232 0.024 0.895 0.116 RESID 137 (D): -2.792 -0.015 0.611 0.739 5.343 -0.255 RESID 138 (F): -3.101 0.061 -0.295 -0.258 1.326 0.587 RESID 139 (W): -3.427 0.047 0.479 -0.384 -0.849 -0.314 RESID 140 (C): 1.472 0.149 1.500 0.130 2.444 -0.191 RESID 141 (F): -0.551 -0.476 0.364 1.401 -0.379 0.020 RESID 142 (E): 2.830 0.223 1.418 0.949 -0.412 0.286 RESID 143 (C): 5.050 -0.239 1.087 3.312 2.493 1.304 RESID 144 (E): 0.360 -1.060 0.406 -0.395 0.126 -0.496 RESID 145 (Q): 14.723 -0.243 1.407 0.645 0.832 -0.893 RESID 146 (L): 1.680 0.233 1.869 -1.094 -0.482 -0.608 RESID 147 (L): 1.448 1.518 3.413 0.082 0.429 -0.306 RESID 148 (C): 7.730 0.052 -0.965 2.502 1.118 1.022 RESID 149 (A): -1.457 1.262 0.665 0.945 0.141 0.849 RESID 150 (K): 1.624 0.097 1.983 0.638 0.334 -0.167 RESID 151 (C): 6.829 -0.210 1.924 2.095 4.229 1.983 RESID 152 (F): 0.599 0.077 -0.137 -0.627 0.724 0.514 RESID 153 (E): 1.403 -0.242 -0.022 -0.179 -0.073 0.292 RESID 154 (A): -1.778 -0.315 -2.053 -0.119 -0.458 -0.437 RESID 155 (H): 0.611 -0.236 -1.350 0.337 -1.427 -0.579 RESID 156 (Q): 1.136 -0.451 1.405 1.527 0.994 0.418 RESID 157 (W): -2.650 -0.587 1.714 1.075 -2.632 -0.745 RESID 158 (F): -4.425 0.156 1.344 1.913 1.221 -0.635 RESID 159 (L): 1.011 -0.010 1.342 -0.073 -1.317 0.843 RESID 160 (K): -0.573 -0.047 -0.164 -0.452 -1.529 -0.269 RESID 161 (H): 1.920 0.436 2.151 -1.835 6.761 0.376 RESID 162 (E): 2.635 0.213 -1.109 -0.724 0.034 0.673 RESID 163 (A): -1.385 0.522 -0.330 0.172 0.813 -0.060 RESID 164 (R): -2.524 0.329 ----- 0.224 -0.417 -0.255 RESID 165 (P): ----- 0.008 1.096 -0.549 -0.088 ----- RESID 166 (L): 2.154 -0.276 1.262 1.580 0.277 0.133 RESID 167 (A): 2.011 -0.059 -0.316 0.710 -1.086 0.722 DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 46 Average Difference: -1.169 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 49 Average Difference: 0.037 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 47 Average Difference: -0.545 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 49 Average Difference: -0.405 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.864 ppm Count: 49 Average Difference: -0.527 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 46 Average Difference: -0.113 +/- 0.593 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.625 -0.109 RESID 119 (S): C 174.373 174.373 174.546 -0.173 RESID 119 (S): CA 58.252 58.252 58.135 0.117 RESID 119 (S): CB 63.971 63.971 63.966 0.005 RESID 120 (R): N 122.929 122.929 123.156 -0.227 RESID 120 (R): HA 4.274 4.274 4.387 -0.113 RESID 120 (R): C 175.956 175.956 174.891 1.065 RESID 120 (R): CA 56.338 56.338 56.491 -0.153 RESID 120 (R): CB 30.828 30.828 30.723 0.105 RESID 120 (R): H 8.443 8.443 8.810 -0.367 RESID 121 (Q): N 122.311 122.311 118.117 4.194 RESID 121 (Q): HA 4.255 4.255 4.065 0.190 RESID 121 (Q): C 175.601 175.601 174.366 1.235 RESID 121 (Q): CA 55.860 55.860 57.042 -1.182 RESID 121 (Q): CB 29.407 29.407 26.742 2.665 RESID 121 (Q): H 8.402 8.402 8.446 -0.044 RESID 122 (I): N 122.800 122.800 114.413 8.387 RESID 122 (I): HA 4.087 4.087 4.635 -0.548 RESID 122 (I): C 176.028 176.028 174.885 1.143 RESID 122 (I): CA 60.997 60.997 59.604 1.393 RESID 122 (I): CB 38.487 38.487 39.620 -1.133 RESID 122 (I): H 8.134 8.134 7.630 0.504 RESID 123 (V): N 123.781 123.781 119.827 3.954 RESID 123 (V): HA 4.063 4.063 4.451 -0.388 RESID 123 (V): C 175.544 175.544 173.891 1.653 RESID 123 (V): CA 62.081 62.081 62.074 0.007 RESID 123 (V): CB 32.741 32.741 34.512 -1.771 RESID 123 (V): H 8.093 8.093 8.237 -0.144 RESID 124 (D): N 124.076 124.076 124.675 -0.599 RESID 124 (D): HA 4.539 4.539 5.092 -0.553 RESID 124 (D): C 175.736 175.736 174.326 1.410 RESID 124 (D): CA 54.182 54.182 53.597 0.585 RESID 124 (D): CB 41.273 41.273 43.939 -2.666 RESID 124 (D): H 8.218 8.218 8.739 -0.521 RESID 125 (A): N 124.017 124.017 122.765 1.252 RESID 125 (A): HA 4.228 4.228 4.645 -0.417 RESID 125 (A): C 177.525 177.525 176.750 0.775 RESID 125 (A): CA 52.807 52.807 52.615 0.191 RESID 125 (A): CB 19.142 19.142 19.891 -0.749 RESID 125 (A): H 8.180 8.180 8.415 -0.235 RESID 126 (Q): N 118.017 118.017 119.305 -1.288 RESID 126 (Q): HA 4.275 4.275 4.496 -0.221 RESID 126 (Q): C 175.476 175.476 173.788 1.688 RESID 126 (Q): CA 55.585 55.585 55.064 0.521 RESID 126 (Q): CB 29.361 29.361 30.273 -0.912 RESID 126 (Q): H 8.236 8.236 8.441 -0.205 RESID 127 (A): N 125.934 125.934 123.836 2.098 RESID 127 (A): HA 4.384 4.384 4.811 -0.427 RESID 127 (A): C 176.877 176.877 175.759 1.118 RESID 127 (A): CA 51.931 51.931 51.437 0.494 RESID 127 (A): CB 19.383 19.383 19.745 -0.362 RESID 127 (A): H 8.190 8.190 8.433 -0.243 RESID 128 (V): N 119.245 119.245 117.005 2.240 RESID 128 (V): HA 4.534 4.534 4.525 0.009 RESID 128 (V): C 173.782 173.782 174.201 -0.419 RESID 128 (V): CA 59.740 59.740 60.444 -0.704 RESID 128 (V): CB 34.861 34.861 35.249 -0.389 RESID 128 (V): H 8.090 8.090 8.225 -0.135 RESID 129 (C): N 124.764 124.764 126.502 -1.738 RESID 129 (C): HA 3.834 3.834 4.471 -0.637 RESID 129 (C): CA 59.306 59.306 59.760 -0.453 RESID 129 (C): CB 31.145 31.145 26.349 4.796 RESID 129 (C): H 9.321 9.321 8.878 0.443 RESID 130 (T): HA 4.057 4.057 4.007 0.050 RESID 130 (T): C 174.475 174.475 175.861 -1.386 RESID 130 (T): CA 65.880 65.880 65.510 0.370 RESID 130 (T): CB 69.861 69.861 68.914 0.947 RESID 131 (R): N 121.766 121.766 119.152 2.614 RESID 131 (R): HA 4.227 4.227 4.306 -0.079 RESID 131 (R): C 177.105 177.105 176.821 0.284 RESID 131 (R): CA 58.600 58.600 58.383 0.217 RESID 131 (R): CB 30.268 30.268 30.481 -0.213 RESID 131 (R): H 8.576 8.576 7.727 0.849 RESID 132 (C): N 118.032 118.032 114.033 3.999 RESID 132 (C): HA 4.902 4.902 4.731 0.171 RESID 132 (C): C 175.979 175.979 174.066 1.913 RESID 132 (C): CA 58.973 58.973 58.133 0.841 RESID 132 (C): CB 32.854 32.854 30.189 2.665 RESID 132 (C): H 8.114 8.114 7.657 0.457 RESID 133 (K): N 116.801 116.801 120.068 -3.267 RESID 133 (K): HA 4.144 4.144 4.086 0.058 RESID 133 (K): C 175.858 175.858 175.520 0.338 RESID 133 (K): CA 58.420 58.420 57.254 1.166 RESID 133 (K): CB 29.451 29.451 29.733 -0.282 RESID 133 (K): H 7.906 7.906 8.418 -0.512 RESID 134 (E): N 120.542 120.542 119.464 1.078 RESID 134 (E): HA 4.507 4.507 4.244 0.263 RESID 134 (E): C 175.591 175.591 176.825 -1.234 RESID 134 (E): CA 56.441 56.441 56.263 0.178 RESID 134 (E): CB 30.207 30.207 29.595 0.612 RESID 134 (E): H 8.320 8.320 8.576 -0.256 RESID 135 (S): N 115.552 115.552 113.198 2.354 RESID 135 (S): HA 4.200 4.200 4.448 -0.248 RESID 135 (S): C 173.845 173.845 173.603 0.242 RESID 135 (S): CA 60.404 60.404 58.971 1.433 RESID 135 (S): CB 62.981 62.981 62.333 0.648 RESID 135 (S): H 8.743 8.743 8.071 0.672 RESID 136 (A): N 123.966 123.966 122.557 1.409 RESID 136 (A): HA 3.877 3.877 4.401 -0.524 RESID 136 (A): C 174.859 174.859 176.032 -1.173 RESID 136 (A): CA 51.948 51.948 51.769 0.179 RESID 136 (A): CB 21.189 21.189 20.614 0.575 RESID 136 (A): H 8.010 8.010 7.917 0.093 RESID 137 (D): N 117.152 117.152 118.823 -1.671 RESID 137 (D): HA 4.874 4.874 4.660 0.214 RESID 137 (D): C 174.877 174.877 173.927 0.950 RESID 137 (D): CA 55.116 55.116 53.986 1.130 RESID 137 (D): CB 46.980 46.980 40.106 6.874 RESID 137 (D): H 8.258 8.258 8.429 -0.171 RESID 138 (F): N 118.430 118.430 121.772 -3.342 RESID 138 (F): HA 5.002 5.002 4.927 0.075 RESID 138 (F): C 173.297 173.297 173.576 -0.279 RESID 138 (F): CA 57.244 57.244 57.724 -0.480 RESID 138 (F): CB 44.932 44.932 43.479 1.453 RESID 138 (F): H 8.615 8.615 8.078 0.537 RESID 139 (W): N 121.157 121.157 124.563 -3.406 RESID 139 (W): HA 5.355 5.355 5.309 0.046 RESID 139 (W): C 174.113 174.113 173.642 0.471 RESID 139 (W): CA 55.168 55.168 55.547 -0.379 RESID 139 (W): CB 33.026 33.026 33.893 -0.867 RESID 139 (W): H 9.008 9.008 9.352 -0.344 RESID 140 (C): N 126.488 126.488 124.595 1.893 RESID 140 (C): HA 4.653 4.653 4.520 0.133 RESID 140 (C): C 175.996 175.996 174.347 1.649 RESID 140 (C): CA 58.057 58.057 57.987 0.070 RESID 140 (C): CB 29.985 29.985 27.342 2.643 RESID 140 (C): H 7.982 7.982 8.145 -0.163 RESID 141 (F): N 127.320 127.320 127.812 -0.492 RESID 141 (F): HA 4.054 4.054 4.484 -0.430 RESID 141 (F): C 176.492 176.492 176.164 0.328 RESID 141 (F): CA 60.989 60.989 61.023 -0.034 RESID 141 (F): CB 39.427 39.427 40.062 -0.635 RESID 141 (F): H 8.623 8.623 8.607 0.016 RESID 142 (E): N 121.219 121.219 118.487 2.732 RESID 142 (E): HA 4.050 4.050 4.093 -0.043 RESID 142 (E): C 178.790 178.790 177.468 1.322 RESID 142 (E): CA 59.490 59.490 58.713 0.777 RESID 142 (E): CB 29.245 29.245 29.704 -0.459 RESID 142 (E): H 8.441 8.441 8.248 0.193 RESID 143 (C): N 121.077 121.077 116.018 5.059 RESID 143 (C): HA 4.097 4.097 4.321 -0.224 RESID 143 (C): C 175.405 175.405 174.341 1.064 RESID 143 (C): CA 62.325 62.325 59.059 3.266 RESID 143 (C): CB 29.885 29.885 27.345 2.540 RESID 143 (C): H 9.125 9.125 7.919 1.206 RESID 144 (E): N 115.953 115.953 115.271 0.682 RESID 144 (E): HA 2.998 2.998 3.934 -0.936 RESID 144 (E): C 175.136 175.136 174.669 0.467 RESID 144 (E): CA 56.911 56.911 57.176 -0.265 RESID 144 (E): CB 26.645 26.645 26.484 0.161 RESID 144 (E): H 7.450 7.450 7.923 -0.473 RESID 145 (Q): N 127.950 127.950 113.167 14.783 RESID 145 (Q): HA 4.614 4.614 4.776 -0.162 RESID 145 (Q): C 174.620 174.620 173.177 1.443 RESID 145 (Q): CA 54.350 54.350 53.612 0.738 RESID 145 (Q): CB 33.406 33.406 32.415 0.991 RESID 145 (Q): H 6.087 6.087 6.941 -0.854 RESID 146 (L): N 123.287 123.287 121.465 1.822 RESID 146 (L): HA 5.258 5.258 5.009 0.249 RESID 146 (L): C 177.273 177.273 175.367 1.906 RESID 146 (L): CA 53.666 53.666 54.710 -1.044 RESID 146 (L): CB 44.338 44.338 44.878 -0.540 RESID 146 (L): H 8.176 8.176 8.762 -0.586 RESID 147 (L): N 121.234 121.234 119.801 1.433 RESID 147 (L): HA 6.334 6.334 4.823 1.511 RESID 147 (L): C 178.354 178.354 174.931 3.423 RESID 147 (L): CA 53.639 53.639 53.563 0.076 RESID 147 (L): CB 48.304 48.304 47.872 0.432 RESID 147 (L): H 9.059 9.059 9.360 -0.301 RESID 148 (C): N 122.206 122.206 113.304 8.902 RESID 148 (C): HA 5.211 5.211 5.091 0.120 RESID 148 (C): C 175.118 175.118 176.118 -1.000 RESID 148 (C): CA 58.640 58.640 55.985 2.655 RESID 148 (C): CB 32.059 32.059 30.748 1.310 RESID 148 (C): H 9.582 9.582 8.510 1.072 RESID 149 (A): N 122.507 122.507 123.839 -1.332 RESID 149 (A): HA 4.370 4.370 3.069 1.301 RESID 149 (A): C 179.847 179.847 179.123 0.724 RESID 149 (A): CA 56.405 56.405 55.564 0.841 RESID 149 (A): CB 18.503 18.503 18.345 0.158 RESID 149 (A): H 9.776 9.776 9.055 0.721 RESID 150 (K): N 119.596 119.596 117.970 1.626 RESID 150 (K): HA 4.266 4.266 4.175 0.091 RESID 150 (K): C 180.569 180.569 178.586 1.983 RESID 150 (K): CA 59.821 59.821 59.180 0.641 RESID 150 (K): CB 32.569 32.569 32.217 0.353 RESID 150 (K): H 8.171 8.171 8.341 -0.170 RESID 151 (C): N 126.383 126.383 119.501 6.882 RESID 151 (C): HA 4.079 4.079 4.297 -0.218 RESID 151 (C): C 178.531 178.531 176.604 1.927 RESID 151 (C): CA 65.292 65.292 63.027 2.265 RESID 151 (C): CB 30.203 30.203 25.963 4.240 RESID 151 (C): H 9.489 9.489 7.509 1.980 RESID 152 (F): N 121.096 121.096 120.451 0.645 RESID 152 (F): HA 4.065 4.065 3.985 0.080 RESID 152 (F): C 176.966 176.966 177.096 -0.130 RESID 152 (F): CA 61.296 61.296 61.940 -0.644 RESID 152 (F): CB 39.361 39.361 38.678 0.683 RESID 152 (F): H 9.550 9.550 9.026 0.524 RESID 153 (E): N 119.748 119.748 118.205 1.543 RESID 153 (E): HA 3.740 3.740 3.988 -0.248 RESID 153 (E): C 179.160 179.160 179.226 -0.066 RESID 153 (E): CA 59.640 59.640 59.609 0.031 RESID 153 (E): CB 29.344 29.344 29.274 0.070 RESID 153 (E): H 7.999 7.999 7.718 0.281 RESID 154 (A): N 120.137 120.137 122.017 -1.880 RESID 154 (A): HA 3.911 3.911 4.272 -0.361 RESID 154 (A): C 178.305 178.305 180.388 -2.083 RESID 154 (A): CA 54.946 54.946 55.045 -0.099 RESID 154 (A): CB 17.858 17.858 18.369 -0.511 RESID 154 (A): H 7.151 7.151 7.619 -0.468 RESID 155 (H): N 119.326 119.326 118.703 0.623 RESID 155 (H): HA 4.067 4.067 4.294 -0.227 RESID 155 (H): C 175.549 175.549 176.856 -1.307 RESID 155 (H): CA 59.746 59.746 59.409 0.337 RESID 155 (H): CB 28.308 28.308 29.735 -1.427 RESID 155 (H): H 8.275 8.275 8.793 -0.518 RESID 156 (Q): N 115.126 115.126 113.988 1.138 RESID 156 (Q): HA 3.852 3.852 4.315 -0.463 RESID 156 (Q): C 176.924 176.924 175.476 1.448 RESID 156 (Q): CA 56.545 56.545 55.006 1.539 RESID 156 (Q): CB 29.457 29.457 28.417 1.040 RESID 156 (Q): H 8.086 8.086 7.619 0.467 RESID 157 (W): N 118.772 118.772 121.158 -2.386 RESID 157 (W): HA 4.078 4.078 4.591 -0.513 RESID 157 (W): C 177.467 177.467 176.242 1.225 RESID 157 (W): CA 59.400 59.400 57.678 1.722 RESID 157 (W): CB 28.735 28.735 31.460 -2.725 RESID 157 (W): H 7.357 7.357 8.211 -0.854 RESID 158 (F): N 113.629 113.629 119.318 -5.689 RESID 158 (F): HA 4.308 4.308 4.144 0.164 RESID 158 (F): C 175.240 175.240 173.955 1.285 RESID 158 (F): CA 60.343 60.343 58.697 1.645 RESID 158 (F): CB 40.687 40.687 39.598 1.089 RESID 158 (F): H 7.467 7.467 7.951 -0.484 RESID 159 (L): N 118.844 118.844 118.454 0.390 RESID 159 (L): HA 4.197 4.197 4.276 -0.079 RESID 159 (L): C 175.720 175.720 174.315 1.405 RESID 159 (L): CA 53.597 53.597 53.867 -0.271 RESID 159 (L): CB 44.008 44.008 45.077 -1.069 RESID 159 (L): H 7.829 7.829 7.229 0.600 RESID 160 (K): N 120.779 120.779 121.476 -0.697 RESID 160 (K): HA 4.260 4.260 4.278 -0.018 RESID 160 (K): C 175.019 175.019 175.280 -0.261 RESID 160 (K): CA 55.074 55.074 55.504 -0.430 RESID 160 (K): CB 30.820 30.820 32.412 -1.592 RESID 160 (K): H 7.998 7.998 8.178 -0.180 RESID 161 (H): N 122.492 122.492 120.705 1.787 RESID 161 (H): HA 5.136 5.136 4.718 0.418 RESID 161 (H): C 175.562 175.562 173.420 2.142 RESID 161 (H): CA 52.168 52.168 54.058 -1.890 RESID 161 (H): CB 37.776 37.776 30.912 6.864 RESID 161 (H): H 8.329 8.329 7.957 0.372 RESID 162 (E): N 123.147 123.147 120.566 2.581 RESID 162 (E): HA 4.585 4.585 4.345 0.240 RESID 162 (E): C 174.307 174.307 175.466 -1.159 RESID 162 (E): CA 56.258 56.258 56.867 -0.609 RESID 162 (E): CB 30.185 30.185 30.204 -0.020 RESID 162 (E): H 9.339 9.339 8.684 0.655 RESID 163 (A): N 126.191 126.191 127.599 -1.408 RESID 163 (A): HA 5.196 5.196 4.659 0.537 RESID 163 (A): C 176.359 176.359 176.610 -0.251 RESID 163 (A): CA 51.434 51.434 51.269 0.165 RESID 163 (A): CB 22.964 22.964 22.297 0.668 RESID 163 (A): H 8.341 8.341 8.346 -0.005 RESID 164 (R): N 118.570 118.570 120.750 -2.180 RESID 164 (R): HA 5.330 5.330 4.998 0.332 RESID 164 (R): CA 52.977 52.977 52.889 0.088 RESID 164 (R): CB 32.337 32.337 33.053 -0.716 RESID 164 (R): H 8.956 8.956 9.289 -0.333 RESID 165 (P): HA 4.448 4.448 4.443 0.005 RESID 165 (P): C 177.148 177.148 176.031 1.117 RESID 165 (P): CA 62.074 62.074 62.675 -0.601 RESID 165 (P): CB 32.019 32.019 32.080 -0.060 RESID 166 (L): N 121.725 121.725 119.919 1.806 RESID 166 (L): HA 4.042 4.042 4.355 -0.313 RESID 166 (L): C 177.113 177.113 176.186 0.927 RESID 166 (L): CA 55.705 55.705 53.941 1.764 RESID 166 (L): CB 41.671 41.671 41.383 0.288 RESID 166 (L): H 7.726 7.726 7.652 0.074 RESID 167 (A): N 122.489 122.489 120.772 1.717 RESID 167 (A): HA 4.352 4.352 4.311 0.041 RESID 167 (A): C 176.119 176.119 177.238 -1.119 RESID 167 (A): CA 51.891 51.891 51.199 0.692 RESID 167 (A): CB 19.431 19.431 19.579 -0.148 RESID 167 (A): H 7.990 7.990 7.185 0.805 N HA C CA CB H RESID 120 (R): -0.227 -0.113 1.065 -0.153 0.105 -0.367 RESID 121 (Q): 4.194 0.190 1.235 -1.182 2.665 -0.044 RESID 122 (I): 8.387 -0.548 1.143 1.393 -1.133 0.504 RESID 123 (V): 3.954 -0.388 1.653 0.007 -1.771 -0.144 RESID 124 (D): -0.599 -0.553 1.410 0.585 -2.666 -0.521 RESID 125 (A): 1.252 -0.417 0.775 0.191 -0.749 -0.235 RESID 126 (Q): -1.288 -0.221 1.688 0.521 -0.912 -0.205 RESID 127 (A): 2.098 -0.427 1.118 0.494 -0.362 -0.243 RESID 128 (V): 2.240 0.009 -0.419 -0.704 -0.389 -0.135 RESID 129 (C): -1.738 -0.637 ----- -0.453 4.796 0.443 RESID 130 (T): ----- 0.050 -1.386 0.370 0.947 ----- RESID 131 (R): 2.614 -0.079 0.284 0.217 -0.213 0.849 RESID 132 (C): 3.999 0.171 1.913 0.841 2.665 0.457 RESID 133 (K): -3.267 0.058 0.338 1.166 -0.282 -0.512 RESID 134 (E): 1.078 0.263 -1.234 0.178 0.612 -0.256 RESID 135 (S): 2.354 -0.248 0.242 1.433 0.648 0.672 RESID 136 (A): 1.409 -0.524 -1.173 0.179 0.575 0.093 RESID 137 (D): -1.671 0.214 0.950 1.130 6.874 -0.171 RESID 138 (F): -3.342 0.075 -0.279 -0.480 1.453 0.537 RESID 139 (W): -3.406 0.046 0.471 -0.379 -0.867 -0.344 RESID 140 (C): 1.893 0.133 1.649 0.070 2.643 -0.163 RESID 141 (F): -0.492 -0.430 0.328 -0.034 -0.635 0.016 RESID 142 (E): 2.732 -0.043 1.322 0.777 -0.459 0.193 RESID 143 (C): 5.059 -0.224 1.064 3.266 2.540 1.206 RESID 144 (E): 0.682 -0.936 0.467 -0.265 0.161 -0.473 RESID 145 (Q): 14.783 -0.162 1.443 0.738 0.991 -0.854 RESID 146 (L): 1.822 0.249 1.906 -1.044 -0.540 -0.586 RESID 147 (L): 1.433 1.511 3.423 0.076 0.432 -0.301 RESID 148 (C): 8.902 0.120 -1.000 2.655 1.310 1.072 RESID 149 (A): -1.332 1.301 0.724 0.841 0.158 0.721 RESID 150 (K): 1.626 0.091 1.983 0.641 0.353 -0.170 RESID 151 (C): 6.882 -0.218 1.927 2.265 4.240 1.980 RESID 152 (F): 0.645 0.080 -0.130 -0.644 0.683 0.524 RESID 153 (E): 1.543 -0.248 -0.066 0.031 0.070 0.281 RESID 154 (A): -1.880 -0.361 -2.083 -0.099 -0.511 -0.468 RESID 155 (H): 0.623 -0.227 -1.307 0.337 -1.427 -0.518 RESID 156 (Q): 1.138 -0.463 1.448 1.539 1.040 0.467 RESID 157 (W): -2.386 -0.513 1.225 1.722 -2.725 -0.854 RESID 158 (F): -5.689 0.164 1.285 1.645 1.089 -0.484 RESID 159 (L): 0.390 -0.079 1.405 -0.271 -1.069 0.600 RESID 160 (K): -0.697 -0.018 -0.261 -0.430 -1.592 -0.180 RESID 161 (H): 1.787 0.418 2.142 -1.890 6.864 0.372 RESID 162 (E): 2.581 0.240 -1.159 -0.609 -0.020 0.655 RESID 163 (A): -1.408 0.537 -0.251 0.165 0.668 -0.005 RESID 164 (R): -2.180 0.332 ----- 0.088 -0.716 -0.333 RESID 165 (P): ----- 0.005 1.117 -0.601 -0.060 ----- RESID 166 (L): 1.806 -0.313 0.927 1.764 0.288 0.074 RESID 167 (A): 1.717 0.041 -1.119 0.692 -0.148 0.805 DATA CS_STAT_INFO N RMS: 3.757 ppm Count: 46 Average Difference: -1.305 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 49 Average Difference: 0.045 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 47 Average Difference: -0.596 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 49 Average Difference: -0.386 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 2.032 ppm Count: 49 Average Difference: -0.523 +/- 1.984 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 46 Average Difference: -0.086 +/- 0.580 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.725 -0.209 RESID 119 (S): C 174.373 174.373 174.659 -0.286 RESID 119 (S): CA 58.252 58.252 58.200 0.052 RESID 119 (S): CB 63.971 63.971 64.235 -0.264 RESID 120 (R): N 122.929 122.929 122.091 0.838 RESID 120 (R): HA 4.274 4.274 4.506 -0.232 RESID 120 (R): C 175.956 175.956 176.998 -1.042 RESID 120 (R): CA 56.338 56.338 55.207 1.131 RESID 120 (R): CB 30.828 30.828 31.048 -0.220 RESID 120 (R): H 8.443 8.443 8.116 0.327 RESID 121 (Q): N 122.311 122.311 120.320 1.991 RESID 121 (Q): HA 4.255 4.255 4.158 0.097 RESID 121 (Q): C 175.601 175.601 176.505 -0.904 RESID 121 (Q): CA 55.860 55.860 57.903 -2.043 RESID 121 (Q): CB 29.407 29.407 28.732 0.675 RESID 121 (Q): H 8.402 8.402 8.769 -0.367 RESID 122 (I): N 122.800 122.800 113.966 8.834 RESID 122 (I): HA 4.087 4.087 3.927 0.160 RESID 122 (I): C 176.028 176.028 175.862 0.166 RESID 122 (I): CA 60.997 60.997 62.485 -1.488 RESID 122 (I): CB 38.487 38.487 37.680 0.807 RESID 122 (I): H 8.134 8.134 7.789 0.345 RESID 123 (V): N 123.781 123.781 118.187 5.594 RESID 123 (V): HA 4.063 4.063 4.209 -0.146 RESID 123 (V): C 175.544 175.544 173.553 1.991 RESID 123 (V): CA 62.081 62.081 61.038 1.043 RESID 123 (V): CB 32.741 32.741 35.340 -2.599 RESID 123 (V): H 8.093 8.093 7.320 0.773 RESID 124 (D): N 124.076 124.076 123.548 0.528 RESID 124 (D): HA 4.539 4.539 4.907 -0.368 RESID 124 (D): C 175.736 175.736 175.593 0.143 RESID 124 (D): CA 54.182 54.182 52.835 1.347 RESID 124 (D): CB 41.273 41.273 43.268 -1.995 RESID 124 (D): H 8.218 8.218 8.173 0.045 RESID 125 (A): N 124.017 124.017 121.279 2.738 RESID 125 (A): HA 4.228 4.228 4.588 -0.360 RESID 125 (A): C 177.525 177.525 176.193 1.332 RESID 125 (A): CA 52.807 52.807 51.952 0.855 RESID 125 (A): CB 19.142 19.142 19.670 -0.528 RESID 125 (A): H 8.180 8.180 8.261 -0.081 RESID 126 (Q): N 118.017 118.017 119.757 -1.740 RESID 126 (Q): HA 4.275 4.275 4.359 -0.084 RESID 126 (Q): C 175.476 175.476 173.894 1.582 RESID 126 (Q): CA 55.585 55.585 55.322 0.263 RESID 126 (Q): CB 29.361 29.361 29.747 -0.386 RESID 126 (Q): H 8.236 8.236 8.157 0.079 RESID 127 (A): N 125.934 125.934 123.866 2.068 RESID 127 (A): HA 4.384 4.384 4.891 -0.507 RESID 127 (A): C 176.877 176.877 175.562 1.315 RESID 127 (A): CA 51.931 51.931 51.685 0.245 RESID 127 (A): CB 19.383 19.383 20.434 -1.051 RESID 127 (A): H 8.190 8.190 8.436 -0.246 RESID 128 (V): N 119.245 119.245 117.945 1.300 RESID 128 (V): HA 4.534 4.534 4.490 0.044 RESID 128 (V): C 173.782 173.782 174.451 -0.669 RESID 128 (V): CA 59.740 59.740 60.971 -1.231 RESID 128 (V): CB 34.861 34.861 35.136 -0.275 RESID 128 (V): H 8.090 8.090 8.075 0.015 RESID 129 (C): N 124.764 124.764 126.760 -1.996 RESID 129 (C): HA 3.834 3.834 4.512 -0.678 RESID 129 (C): CA 59.306 59.306 59.750 -0.444 RESID 129 (C): CB 31.145 31.145 26.162 4.983 RESID 129 (C): H 9.321 9.321 8.775 0.546 RESID 130 (T): HA 4.057 4.057 4.008 0.049 RESID 130 (T): C 174.475 174.475 175.580 -1.105 RESID 130 (T): CA 65.880 65.880 65.385 0.495 RESID 130 (T): CB 69.861 69.861 68.974 0.887 RESID 131 (R): N 121.766 121.766 119.132 2.634 RESID 131 (R): HA 4.227 4.227 4.314 -0.087 RESID 131 (R): C 177.105 177.105 177.042 0.063 RESID 131 (R): CA 58.600 58.600 57.945 0.655 RESID 131 (R): CB 30.268 30.268 29.769 0.499 RESID 131 (R): H 8.576 8.576 7.851 0.725 RESID 132 (C): N 118.032 118.032 113.878 4.154 RESID 132 (C): HA 4.902 4.902 4.817 0.085 RESID 132 (C): C 175.979 175.979 173.754 2.225 RESID 132 (C): CA 58.973 58.973 58.042 0.931 RESID 132 (C): CB 32.854 32.854 30.058 2.796 RESID 132 (C): H 8.114 8.114 7.709 0.405 RESID 133 (K): N 116.801 116.801 120.008 -3.207 RESID 133 (K): HA 4.144 4.144 4.093 0.051 RESID 133 (K): C 175.858 175.858 175.547 0.311 RESID 133 (K): CA 58.420 58.420 57.215 1.205 RESID 133 (K): CB 29.451 29.451 29.716 -0.265 RESID 133 (K): H 7.906 7.906 8.407 -0.501 RESID 134 (E): N 120.542 120.542 119.280 1.262 RESID 134 (E): HA 4.507 4.507 4.239 0.268 RESID 134 (E): C 175.591 175.591 176.844 -1.253 RESID 134 (E): CA 56.441 56.441 56.345 0.096 RESID 134 (E): CB 30.207 30.207 29.596 0.611 RESID 134 (E): H 8.320 8.320 8.567 -0.247 RESID 135 (S): N 115.552 115.552 113.092 2.460 RESID 135 (S): HA 4.200 4.200 4.468 -0.268 RESID 135 (S): C 173.845 173.845 173.667 0.178 RESID 135 (S): CA 60.404 60.404 58.786 1.617 RESID 135 (S): CB 62.981 62.981 62.640 0.341 RESID 135 (S): H 8.743 8.743 8.033 0.710 RESID 136 (A): N 123.966 123.966 122.101 1.865 RESID 136 (A): HA 3.877 3.877 4.407 -0.530 RESID 136 (A): C 174.859 174.859 176.077 -1.218 RESID 136 (A): CA 51.948 51.948 51.838 0.110 RESID 136 (A): CB 21.189 21.189 20.434 0.754 RESID 136 (A): H 8.010 8.010 7.849 0.161 RESID 137 (D): N 117.152 117.152 119.882 -2.730 RESID 137 (D): HA 4.874 4.874 4.876 -0.002 RESID 137 (D): C 174.877 174.877 174.337 0.540 RESID 137 (D): CA 55.116 55.116 54.336 0.780 RESID 137 (D): CB 46.980 46.980 41.535 5.445 RESID 137 (D): H 8.258 8.258 8.519 -0.261 RESID 138 (F): N 118.430 118.430 121.635 -3.205 RESID 138 (F): HA 5.002 5.002 4.948 0.054 RESID 138 (F): C 173.297 173.297 173.608 -0.311 RESID 138 (F): CA 57.244 57.244 57.502 -0.258 RESID 138 (F): CB 44.932 44.932 43.523 1.409 RESID 138 (F): H 8.615 8.615 8.070 0.545 RESID 139 (W): N 121.157 121.157 124.615 -3.458 RESID 139 (W): HA 5.355 5.355 5.314 0.041 RESID 139 (W): C 174.113 174.113 173.635 0.478 RESID 139 (W): CA 55.168 55.168 55.545 -0.377 RESID 139 (W): CB 33.026 33.026 33.894 -0.868 RESID 139 (W): H 9.008 9.008 9.365 -0.357 RESID 140 (C): N 126.488 126.488 124.515 1.973 RESID 140 (C): HA 4.653 4.653 4.493 0.160 RESID 140 (C): C 175.996 175.996 174.466 1.530 RESID 140 (C): CA 58.057 58.057 57.959 0.098 RESID 140 (C): CB 29.985 29.985 27.757 2.228 RESID 140 (C): H 7.982 7.982 8.131 -0.149 RESID 141 (F): N 127.320 127.320 127.661 -0.341 RESID 141 (F): HA 4.054 4.054 4.566 -0.512 RESID 141 (F): C 176.492 176.492 176.141 0.351 RESID 141 (F): CA 60.989 60.989 60.108 0.881 RESID 141 (F): CB 39.427 39.427 39.767 -0.340 RESID 141 (F): H 8.623 8.623 8.553 0.070 RESID 142 (E): N 121.219 121.219 118.405 2.814 RESID 142 (E): HA 4.050 4.050 3.982 0.068 RESID 142 (E): C 178.790 178.790 177.687 1.103 RESID 142 (E): CA 59.490 59.490 58.527 0.963 RESID 142 (E): CB 29.245 29.245 29.780 -0.535 RESID 142 (E): H 8.441 8.441 8.327 0.114 RESID 143 (C): N 121.077 121.077 115.986 5.091 RESID 143 (C): HA 4.097 4.097 4.318 -0.221 RESID 143 (C): C 175.405 175.405 174.359 1.046 RESID 143 (C): CA 62.325 62.325 58.986 3.339 RESID 143 (C): CB 29.885 29.885 27.458 2.427 RESID 143 (C): H 9.125 9.125 7.798 1.327 RESID 144 (E): N 115.953 115.953 115.741 0.212 RESID 144 (E): HA 2.998 2.998 4.018 -1.020 RESID 144 (E): C 175.136 175.136 174.960 0.176 RESID 144 (E): CA 56.911 56.911 57.113 -0.202 RESID 144 (E): CB 26.645 26.645 26.480 0.165 RESID 144 (E): H 7.450 7.450 8.157 -0.707 RESID 145 (Q): N 127.950 127.950 113.719 14.231 RESID 145 (Q): HA 4.614 4.614 4.832 -0.218 RESID 145 (Q): C 174.620 174.620 173.332 1.288 RESID 145 (Q): CA 54.350 54.350 53.406 0.944 RESID 145 (Q): CB 33.406 33.406 32.430 0.976 RESID 145 (Q): H 6.087 6.087 6.938 -0.851 RESID 146 (L): N 123.287 123.287 121.328 1.959 RESID 146 (L): HA 5.258 5.258 4.956 0.302 RESID 146 (L): C 177.273 177.273 175.360 1.913 RESID 146 (L): CA 53.666 53.666 54.673 -1.008 RESID 146 (L): CB 44.338 44.338 44.925 -0.586 RESID 146 (L): H 8.176 8.176 8.761 -0.585 RESID 147 (L): N 121.234 121.234 119.792 1.442 RESID 147 (L): HA 6.334 6.334 4.819 1.515 RESID 147 (L): C 178.354 178.354 174.925 3.429 RESID 147 (L): CA 53.639 53.639 53.565 0.074 RESID 147 (L): CB 48.304 48.304 47.881 0.423 RESID 147 (L): H 9.059 9.059 9.361 -0.302 RESID 148 (C): N 122.206 122.206 114.457 7.749 RESID 148 (C): HA 5.211 5.211 5.164 0.047 RESID 148 (C): C 175.118 175.118 176.081 -0.963 RESID 148 (C): CA 58.640 58.640 56.140 2.500 RESID 148 (C): CB 32.059 32.059 30.953 1.105 RESID 148 (C): H 9.582 9.582 8.547 1.035 RESID 149 (A): N 122.507 122.507 123.956 -1.449 RESID 149 (A): HA 4.370 4.370 3.101 1.269 RESID 149 (A): C 179.847 179.847 179.198 0.649 RESID 149 (A): CA 56.405 56.405 55.474 0.931 RESID 149 (A): CB 18.503 18.503 18.366 0.137 RESID 149 (A): H 9.776 9.776 8.933 0.843 RESID 150 (K): N 119.596 119.596 117.937 1.659 RESID 150 (K): HA 4.266 4.266 4.188 0.078 RESID 150 (K): C 180.569 180.569 178.586 1.983 RESID 150 (K): CA 59.821 59.821 59.147 0.674 RESID 150 (K): CB 32.569 32.569 32.234 0.335 RESID 150 (K): H 8.171 8.171 8.347 -0.176 RESID 151 (C): N 126.383 126.383 119.565 6.818 RESID 151 (C): HA 4.079 4.079 4.307 -0.228 RESID 151 (C): C 178.531 178.531 176.613 1.918 RESID 151 (C): CA 65.292 65.292 63.084 2.208 RESID 151 (C): CB 30.203 30.203 26.007 4.196 RESID 151 (C): H 9.489 9.489 7.508 1.981 RESID 152 (F): N 121.096 121.096 120.511 0.585 RESID 152 (F): HA 4.065 4.065 3.983 0.082 RESID 152 (F): C 176.966 176.966 177.099 -0.133 RESID 152 (F): CA 61.296 61.296 61.921 -0.625 RESID 152 (F): CB 39.361 39.361 38.656 0.705 RESID 152 (F): H 9.550 9.550 9.023 0.527 RESID 153 (E): N 119.748 119.748 118.275 1.473 RESID 153 (E): HA 3.740 3.740 3.989 -0.249 RESID 153 (E): C 179.160 179.160 179.197 -0.037 RESID 153 (E): CA 59.640 59.640 59.731 -0.091 RESID 153 (E): CB 29.344 29.344 29.374 -0.030 RESID 153 (E): H 7.999 7.999 7.730 0.269 RESID 154 (A): N 120.137 120.137 121.912 -1.775 RESID 154 (A): HA 3.911 3.911 4.306 -0.395 RESID 154 (A): C 178.305 178.305 180.367 -2.062 RESID 154 (A): CA 54.946 54.946 55.055 -0.109 RESID 154 (A): CB 17.858 17.858 18.379 -0.521 RESID 154 (A): H 7.151 7.151 7.622 -0.471 RESID 155 (H): N 119.326 119.326 118.775 0.551 RESID 155 (H): HA 4.067 4.067 4.288 -0.221 RESID 155 (H): C 175.549 175.549 176.878 -1.329 RESID 155 (H): CA 59.746 59.746 59.429 0.317 RESID 155 (H): CB 28.308 28.308 29.747 -1.439 RESID 155 (H): H 8.275 8.275 8.822 -0.547 RESID 156 (Q): N 115.126 115.126 113.988 1.138 RESID 156 (Q): HA 3.852 3.852 4.301 -0.449 RESID 156 (Q): C 176.924 176.924 175.498 1.426 RESID 156 (Q): CA 56.545 56.545 55.072 1.473 RESID 156 (Q): CB 29.457 29.457 28.386 1.071 RESID 156 (Q): H 8.086 8.086 7.607 0.479 RESID 157 (W): N 118.772 118.772 121.414 -2.642 RESID 157 (W): HA 4.078 4.078 4.631 -0.553 RESID 157 (W): C 177.467 177.467 175.840 1.627 RESID 157 (W): CA 59.400 59.400 58.039 1.361 RESID 157 (W): CB 28.735 28.735 31.404 -2.669 RESID 157 (W): H 7.357 7.357 8.070 -0.713 RESID 158 (F): N 113.629 113.629 118.279 -4.650 RESID 158 (F): HA 4.308 4.308 3.974 0.334 RESID 158 (F): C 175.240 175.240 174.268 0.972 RESID 158 (F): CA 60.343 60.343 58.565 1.778 RESID 158 (F): CB 40.687 40.687 39.463 1.224 RESID 158 (F): H 7.467 7.467 7.905 -0.438 RESID 159 (L): N 118.844 118.844 118.214 0.630 RESID 159 (L): HA 4.197 4.197 4.241 -0.044 RESID 159 (L): C 175.720 175.720 174.148 1.572 RESID 159 (L): CA 53.597 53.597 53.751 -0.154 RESID 159 (L): CB 44.008 44.008 44.914 -0.906 RESID 159 (L): H 7.829 7.829 7.215 0.614 RESID 160 (K): N 120.779 120.779 121.410 -0.631 RESID 160 (K): HA 4.260 4.260 4.303 -0.043 RESID 160 (K): C 175.019 175.019 175.160 -0.141 RESID 160 (K): CA 55.074 55.074 55.576 -0.502 RESID 160 (K): CB 30.820 30.820 32.381 -1.561 RESID 160 (K): H 7.998 7.998 8.266 -0.268 RESID 161 (H): N 122.492 122.492 120.422 2.070 RESID 161 (H): HA 5.136 5.136 4.700 0.436 RESID 161 (H): C 175.562 175.562 173.414 2.148 RESID 161 (H): CA 52.168 52.168 54.089 -1.921 RESID 161 (H): CB 37.776 37.776 30.890 6.886 RESID 161 (H): H 8.329 8.329 8.004 0.325 RESID 162 (E): N 123.147 123.147 120.283 2.864 RESID 162 (E): HA 4.585 4.585 4.394 0.191 RESID 162 (E): C 174.307 174.307 175.535 -1.228 RESID 162 (E): CA 56.258 56.258 57.007 -0.749 RESID 162 (E): CB 30.185 30.185 30.331 -0.146 RESID 162 (E): H 9.339 9.339 8.666 0.673 RESID 163 (A): N 126.191 126.191 127.335 -1.144 RESID 163 (A): HA 5.196 5.196 4.621 0.575 RESID 163 (A): C 176.359 176.359 176.519 -0.160 RESID 163 (A): CA 51.434 51.434 51.348 0.086 RESID 163 (A): CB 22.964 22.964 22.439 0.524 RESID 163 (A): H 8.341 8.341 8.318 0.023 RESID 164 (R): N 118.570 118.570 119.796 -1.226 RESID 164 (R): HA 5.330 5.330 4.976 0.354 RESID 164 (R): CA 52.977 52.977 52.915 0.062 RESID 164 (R): CB 32.337 32.337 32.919 -0.582 RESID 164 (R): H 8.956 8.956 9.284 -0.328 RESID 165 (P): HA 4.448 4.448 4.472 -0.024 RESID 165 (P): C 177.148 177.148 176.083 1.065 RESID 165 (P): CA 62.074 62.074 62.603 -0.529 RESID 165 (P): CB 32.019 32.019 32.078 -0.059 RESID 166 (L): N 121.725 121.725 120.161 1.564 RESID 166 (L): HA 4.042 4.042 4.290 -0.248 RESID 166 (L): C 177.113 177.113 176.120 0.993 RESID 166 (L): CA 55.705 55.705 54.072 1.633 RESID 166 (L): CB 41.671 41.671 41.258 0.414 RESID 166 (L): H 7.726 7.726 7.638 0.088 RESID 167 (A): N 122.489 122.489 120.454 2.035 RESID 167 (A): HA 4.352 4.352 4.307 0.045 RESID 167 (A): C 176.119 176.119 177.214 -1.095 RESID 167 (A): CA 51.891 51.891 51.155 0.736 RESID 167 (A): CB 19.431 19.431 19.679 -0.248 RESID 167 (A): H 7.990 7.990 7.194 0.796 N HA C CA CB H RESID 120 (R): 0.838 -0.232 -1.042 1.131 -0.220 0.327 RESID 121 (Q): 1.991 0.097 -0.904 -2.043 0.675 -0.367 RESID 122 (I): 8.834 0.160 0.166 -1.488 0.807 0.345 RESID 123 (V): 5.594 -0.146 1.991 1.043 -2.599 0.773 RESID 124 (D): 0.528 -0.368 0.143 1.347 -1.995 0.045 RESID 125 (A): 2.738 -0.360 1.332 0.855 -0.528 -0.081 RESID 126 (Q): -1.740 -0.084 1.582 0.263 -0.386 0.079 RESID 127 (A): 2.068 -0.507 1.315 0.245 -1.051 -0.246 RESID 128 (V): 1.300 0.044 -0.669 -1.231 -0.275 0.015 RESID 129 (C): -1.996 -0.678 ----- -0.444 4.983 0.546 RESID 130 (T): ----- 0.049 -1.105 0.495 0.887 ----- RESID 131 (R): 2.634 -0.087 0.063 0.655 0.499 0.725 RESID 132 (C): 4.154 0.085 2.225 0.931 2.796 0.405 RESID 133 (K): -3.207 0.051 0.311 1.205 -0.265 -0.501 RESID 134 (E): 1.262 0.268 -1.253 0.096 0.611 -0.247 RESID 135 (S): 2.460 -0.268 0.178 1.617 0.341 0.710 RESID 136 (A): 1.865 -0.530 -1.218 0.110 0.754 0.161 RESID 137 (D): -2.730 -0.002 0.540 0.780 5.445 -0.261 RESID 138 (F): -3.205 0.054 -0.311 -0.258 1.409 0.545 RESID 139 (W): -3.458 0.041 0.478 -0.377 -0.868 -0.357 RESID 140 (C): 1.973 0.160 1.530 0.098 2.228 -0.149 RESID 141 (F): -0.341 -0.512 0.351 0.881 -0.340 0.070 RESID 142 (E): 2.814 0.068 1.103 0.963 -0.535 0.114 RESID 143 (C): 5.091 -0.221 1.046 3.339 2.427 1.327 RESID 144 (E): 0.212 -1.020 0.176 -0.202 0.165 -0.707 RESID 145 (Q): 14.231 -0.218 1.288 0.944 0.976 -0.851 RESID 146 (L): 1.959 0.302 1.913 -1.008 -0.586 -0.585 RESID 147 (L): 1.442 1.515 3.429 0.074 0.423 -0.302 RESID 148 (C): 7.749 0.047 -0.963 2.500 1.105 1.035 RESID 149 (A): -1.449 1.269 0.649 0.931 0.137 0.843 RESID 150 (K): 1.659 0.078 1.983 0.674 0.335 -0.176 RESID 151 (C): 6.818 -0.228 1.918 2.208 4.196 1.981 RESID 152 (F): 0.585 0.082 -0.133 -0.625 0.705 0.527 RESID 153 (E): 1.473 -0.249 -0.037 -0.091 -0.030 0.269 RESID 154 (A): -1.775 -0.395 -2.062 -0.109 -0.521 -0.471 RESID 155 (H): 0.551 -0.221 -1.329 0.317 -1.439 -0.547 RESID 156 (Q): 1.138 -0.449 1.426 1.473 1.071 0.479 RESID 157 (W): -2.642 -0.553 1.627 1.361 -2.669 -0.713 RESID 158 (F): -4.650 0.334 0.972 1.778 1.224 -0.438 RESID 159 (L): 0.630 -0.044 1.572 -0.154 -0.906 0.614 RESID 160 (K): -0.631 -0.043 -0.141 -0.502 -1.561 -0.268 RESID 161 (H): 2.070 0.436 2.148 -1.921 6.886 0.325 RESID 162 (E): 2.864 0.191 -1.228 -0.749 -0.146 0.673 RESID 163 (A): -1.144 0.575 -0.160 0.086 0.524 0.023 RESID 164 (R): -1.226 0.354 ----- 0.062 -0.582 -0.328 RESID 165 (P): ----- -0.024 1.065 -0.529 -0.059 ----- RESID 166 (L): 1.564 -0.248 0.993 1.633 0.414 0.088 RESID 167 (A): 2.035 0.045 -1.095 0.736 -0.248 0.796 DATA CS_STAT_INFO N RMS: 3.690 ppm Count: 46 Average Difference: -1.368 +/- 3.465 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 49 Average Difference: 0.032 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 47 Average Difference: -0.459 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 49 Average Difference: -0.391 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 49 Average Difference: -0.489 +/- 1.854 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 46 Average Difference: -0.136 +/- 0.582 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.603 -0.087 RESID 119 (S): C 174.373 174.373 174.268 0.105 RESID 119 (S): CA 58.252 58.252 57.959 0.293 RESID 119 (S): CB 63.971 63.971 63.467 0.504 RESID 120 (R): N 122.929 122.929 120.677 2.252 RESID 120 (R): HA 4.274 4.274 4.034 0.240 RESID 120 (R): C 175.956 175.956 174.718 1.238 RESID 120 (R): CA 56.338 56.338 57.346 -1.008 RESID 120 (R): CB 30.828 30.828 30.236 0.592 RESID 120 (R): H 8.443 8.443 7.988 0.455 RESID 121 (Q): N 122.311 122.311 118.223 4.088 RESID 121 (Q): HA 4.255 4.255 4.466 -0.211 RESID 121 (Q): C 175.601 175.601 174.973 0.628 RESID 121 (Q): CA 55.860 55.860 55.426 0.434 RESID 121 (Q): CB 29.407 29.407 28.917 0.490 RESID 121 (Q): H 8.402 8.402 8.378 0.024 RESID 122 (I): N 122.800 122.800 117.724 5.076 RESID 122 (I): HA 4.087 4.087 4.567 -0.480 RESID 122 (I): C 176.028 176.028 174.571 1.457 RESID 122 (I): CA 60.997 60.997 61.192 -0.195 RESID 122 (I): CB 38.487 38.487 39.006 -0.519 RESID 122 (I): H 8.134 8.134 7.804 0.330 RESID 123 (V): N 123.781 123.781 124.051 -0.270 RESID 123 (V): HA 4.063 4.063 4.310 -0.247 RESID 123 (V): C 175.544 175.544 175.865 -0.321 RESID 123 (V): CA 62.081 62.081 61.600 0.481 RESID 123 (V): CB 32.741 32.741 34.817 -2.076 RESID 123 (V): H 8.093 8.093 8.265 -0.172 RESID 124 (D): N 124.076 124.076 125.595 -1.519 RESID 124 (D): HA 4.539 4.539 4.614 -0.075 RESID 124 (D): C 175.736 175.736 175.584 0.152 RESID 124 (D): CA 54.182 54.182 54.340 -0.158 RESID 124 (D): CB 41.273 41.273 41.423 -0.150 RESID 124 (D): H 8.218 8.218 8.364 -0.146 RESID 125 (A): N 124.017 124.017 120.721 3.296 RESID 125 (A): HA 4.228 4.228 4.331 -0.103 RESID 125 (A): C 177.525 177.525 176.644 0.881 RESID 125 (A): CA 52.807 52.807 52.586 0.221 RESID 125 (A): CB 19.142 19.142 19.448 -0.306 RESID 125 (A): H 8.180 8.180 8.242 -0.062 RESID 126 (Q): N 118.017 118.017 119.016 -0.999 RESID 126 (Q): HA 4.275 4.275 4.363 -0.088 RESID 126 (Q): C 175.476 175.476 173.851 1.625 RESID 126 (Q): CA 55.585 55.585 55.185 0.400 RESID 126 (Q): CB 29.361 29.361 29.642 -0.281 RESID 126 (Q): H 8.236 8.236 8.178 0.058 RESID 127 (A): N 125.934 125.934 124.256 1.678 RESID 127 (A): HA 4.384 4.384 4.787 -0.403 RESID 127 (A): C 176.877 176.877 175.903 0.974 RESID 127 (A): CA 51.931 51.931 51.758 0.173 RESID 127 (A): CB 19.383 19.383 19.468 -0.085 RESID 127 (A): H 8.190 8.190 8.435 -0.245 RESID 128 (V): N 119.245 119.245 117.880 1.365 RESID 128 (V): HA 4.534 4.534 4.467 0.067 RESID 128 (V): C 173.782 173.782 174.410 -0.628 RESID 128 (V): CA 59.740 59.740 60.959 -1.220 RESID 128 (V): CB 34.861 34.861 35.285 -0.423 RESID 128 (V): H 8.090 8.090 8.089 0.001 RESID 129 (C): N 124.764 124.764 126.982 -2.218 RESID 129 (C): HA 3.834 3.834 4.505 -0.671 RESID 129 (C): CA 59.306 59.306 59.619 -0.313 RESID 129 (C): CB 31.145 31.145 26.358 4.787 RESID 129 (C): H 9.321 9.321 8.769 0.552 RESID 130 (T): HA 4.057 4.057 3.994 0.063 RESID 130 (T): C 174.475 174.475 175.306 -0.831 RESID 130 (T): CA 65.880 65.880 65.652 0.228 RESID 130 (T): CB 69.861 69.861 68.849 1.012 RESID 131 (R): N 121.766 121.766 118.060 3.706 RESID 131 (R): HA 4.227 4.227 4.312 -0.085 RESID 131 (R): C 177.105 177.105 177.092 0.013 RESID 131 (R): CA 58.600 58.600 58.507 0.093 RESID 131 (R): CB 30.268 30.268 30.380 -0.112 RESID 131 (R): H 8.576 8.576 7.678 0.898 RESID 132 (C): N 118.032 118.032 113.785 4.247 RESID 132 (C): HA 4.902 4.902 4.782 0.120 RESID 132 (C): C 175.979 175.979 173.956 2.023 RESID 132 (C): CA 58.973 58.973 57.972 1.001 RESID 132 (C): CB 32.854 32.854 30.075 2.779 RESID 132 (C): H 8.114 8.114 7.612 0.502 RESID 133 (K): N 116.801 116.801 119.781 -2.980 RESID 133 (K): HA 4.144 4.144 4.046 0.098 RESID 133 (K): C 175.858 175.858 175.690 0.168 RESID 133 (K): CA 58.420 58.420 57.023 1.397 RESID 133 (K): CB 29.451 29.451 30.201 -0.750 RESID 133 (K): H 7.906 7.906 8.434 -0.528 RESID 134 (E): N 120.542 120.542 118.983 1.559 RESID 134 (E): HA 4.507 4.507 4.259 0.248 RESID 134 (E): C 175.591 175.591 176.924 -1.333 RESID 134 (E): CA 56.441 56.441 56.600 -0.159 RESID 134 (E): CB 30.207 30.207 29.806 0.401 RESID 134 (E): H 8.320 8.320 8.610 -0.290 RESID 135 (S): N 115.552 115.552 113.028 2.524 RESID 135 (S): HA 4.200 4.200 4.381 -0.181 RESID 135 (S): C 173.845 173.845 173.360 0.485 RESID 135 (S): CA 60.404 60.404 58.183 2.221 RESID 135 (S): CB 62.981 62.981 62.746 0.235 RESID 135 (S): H 8.743 8.743 8.024 0.719 RESID 136 (A): N 123.966 123.966 122.891 1.075 RESID 136 (A): HA 3.877 3.877 4.501 -0.624 RESID 136 (A): C 174.859 174.859 175.561 -0.702 RESID 136 (A): CA 51.948 51.948 51.876 0.072 RESID 136 (A): CB 21.189 21.189 20.692 0.497 RESID 136 (A): H 8.010 8.010 7.886 0.124 RESID 137 (D): N 117.152 117.152 118.800 -1.648 RESID 137 (D): HA 4.874 4.874 4.669 0.205 RESID 137 (D): C 174.877 174.877 174.094 0.783 RESID 137 (D): CA 55.116 55.116 54.047 1.069 RESID 137 (D): CB 46.980 46.980 40.199 6.781 RESID 137 (D): H 8.258 8.258 8.448 -0.190 RESID 138 (F): N 118.430 118.430 121.265 -2.835 RESID 138 (F): HA 5.002 5.002 4.909 0.093 RESID 138 (F): C 173.297 173.297 173.694 -0.397 RESID 138 (F): CA 57.244 57.244 57.752 -0.508 RESID 138 (F): CB 44.932 44.932 43.555 1.377 RESID 138 (F): H 8.615 8.615 8.063 0.552 RESID 139 (W): N 121.157 121.157 124.432 -3.275 RESID 139 (W): HA 5.355 5.355 5.310 0.045 RESID 139 (W): C 174.113 174.113 173.565 0.548 RESID 139 (W): CA 55.168 55.168 55.564 -0.396 RESID 139 (W): CB 33.026 33.026 33.920 -0.894 RESID 139 (W): H 9.008 9.008 9.322 -0.314 RESID 140 (C): N 126.488 126.488 125.357 1.131 RESID 140 (C): HA 4.653 4.653 4.533 0.120 RESID 140 (C): C 175.996 175.996 174.727 1.269 RESID 140 (C): CA 58.057 58.057 57.754 0.303 RESID 140 (C): CB 29.985 29.985 26.962 3.023 RESID 140 (C): H 7.982 7.982 8.110 -0.128 RESID 141 (F): N 127.320 127.320 127.593 -0.273 RESID 141 (F): HA 4.054 4.054 4.459 -0.405 RESID 141 (F): C 176.492 176.492 176.268 0.224 RESID 141 (F): CA 60.989 60.989 60.367 0.622 RESID 141 (F): CB 39.427 39.427 39.355 0.072 RESID 141 (F): H 8.623 8.623 8.510 0.113 RESID 142 (E): N 121.219 121.219 118.856 2.363 RESID 142 (E): HA 4.050 4.050 3.737 0.313 RESID 142 (E): C 178.790 178.790 177.874 0.916 RESID 142 (E): CA 59.490 59.490 58.652 0.838 RESID 142 (E): CB 29.245 29.245 29.524 -0.279 RESID 142 (E): H 8.441 8.441 7.943 0.498 RESID 143 (C): N 121.077 121.077 115.210 5.867 RESID 143 (C): HA 4.097 4.097 4.216 -0.119 RESID 143 (C): C 175.405 175.405 174.948 0.457 RESID 143 (C): CA 62.325 62.325 59.433 2.892 RESID 143 (C): CB 29.885 29.885 27.118 2.767 RESID 143 (C): H 9.125 9.125 7.946 1.179 RESID 144 (E): N 115.953 115.953 115.749 0.204 RESID 144 (E): HA 2.998 2.998 4.037 -1.039 RESID 144 (E): C 175.136 175.136 174.860 0.276 RESID 144 (E): CA 56.911 56.911 57.162 -0.251 RESID 144 (E): CB 26.645 26.645 26.373 0.272 RESID 144 (E): H 7.450 7.450 8.071 -0.621 RESID 145 (Q): N 127.950 127.950 114.071 13.879 RESID 145 (Q): HA 4.614 4.614 4.793 -0.179 RESID 145 (Q): C 174.620 174.620 173.390 1.230 RESID 145 (Q): CA 54.350 54.350 53.476 0.874 RESID 145 (Q): CB 33.406 33.406 32.424 0.982 RESID 145 (Q): H 6.087 6.087 7.079 -0.992 RESID 146 (L): N 123.287 123.287 122.129 1.158 RESID 146 (L): HA 5.258 5.258 4.879 0.379 RESID 146 (L): C 177.273 177.273 175.444 1.829 RESID 146 (L): CA 53.666 53.666 54.974 -1.308 RESID 146 (L): CB 44.338 44.338 44.532 -0.194 RESID 146 (L): H 8.176 8.176 8.813 -0.637 RESID 147 (L): N 121.234 121.234 119.375 1.859 RESID 147 (L): HA 6.334 6.334 4.807 1.527 RESID 147 (L): C 178.354 178.354 174.909 3.445 RESID 147 (L): CA 53.639 53.639 53.649 -0.010 RESID 147 (L): CB 48.304 48.304 47.940 0.364 RESID 147 (L): H 9.059 9.059 9.320 -0.261 RESID 148 (C): N 122.206 122.206 113.364 8.842 RESID 148 (C): HA 5.211 5.211 5.132 0.079 RESID 148 (C): C 175.118 175.118 175.928 -0.810 RESID 148 (C): CA 58.640 58.640 56.120 2.521 RESID 148 (C): CB 32.059 32.059 30.735 1.324 RESID 148 (C): H 9.582 9.582 8.549 1.033 RESID 149 (A): N 122.507 122.507 123.589 -1.082 RESID 149 (A): HA 4.370 4.370 3.010 1.360 RESID 149 (A): C 179.847 179.847 179.259 0.588 RESID 149 (A): CA 56.405 56.405 55.647 0.758 RESID 149 (A): CB 18.503 18.503 18.402 0.101 RESID 149 (A): H 9.776 9.776 9.158 0.618 RESID 150 (K): N 119.596 119.596 117.711 1.885 RESID 150 (K): HA 4.266 4.266 4.082 0.184 RESID 150 (K): C 180.569 180.569 178.401 2.168 RESID 150 (K): CA 59.821 59.821 59.616 0.205 RESID 150 (K): CB 32.569 32.569 32.236 0.334 RESID 150 (K): H 8.171 8.171 8.295 -0.124 RESID 151 (C): N 126.383 126.383 119.546 6.837 RESID 151 (C): HA 4.079 4.079 4.279 -0.200 RESID 151 (C): C 178.531 178.531 176.588 1.943 RESID 151 (C): CA 65.292 65.292 63.004 2.288 RESID 151 (C): CB 30.203 30.203 25.986 4.217 RESID 151 (C): H 9.489 9.489 7.532 1.957 RESID 152 (F): N 121.096 121.096 120.389 0.707 RESID 152 (F): HA 4.065 4.065 3.999 0.066 RESID 152 (F): C 176.966 176.966 177.087 -0.121 RESID 152 (F): CA 61.296 61.296 62.066 -0.770 RESID 152 (F): CB 39.361 39.361 38.621 0.740 RESID 152 (F): H 9.550 9.550 9.074 0.476 RESID 153 (E): N 119.748 119.748 118.541 1.207 RESID 153 (E): HA 3.740 3.740 3.991 -0.251 RESID 153 (E): C 179.160 179.160 178.846 0.314 RESID 153 (E): CA 59.640 59.640 59.806 -0.166 RESID 153 (E): CB 29.344 29.344 29.531 -0.187 RESID 153 (E): H 7.999 7.999 7.750 0.249 RESID 154 (A): N 120.137 120.137 120.651 -0.514 RESID 154 (A): HA 3.911 3.911 4.314 -0.403 RESID 154 (A): C 178.305 178.305 179.900 -1.595 RESID 154 (A): CA 54.946 54.946 54.654 0.292 RESID 154 (A): CB 17.858 17.858 18.489 -0.631 RESID 154 (A): H 7.151 7.151 7.522 -0.371 RESID 155 (H): N 119.326 119.326 119.560 -0.234 RESID 155 (H): HA 4.067 4.067 4.300 -0.233 RESID 155 (H): C 175.549 175.549 177.781 -2.232 RESID 155 (H): CA 59.746 59.746 60.132 -0.386 RESID 155 (H): CB 28.308 28.308 29.741 -1.433 RESID 155 (H): H 8.275 8.275 8.825 -0.550 RESID 156 (Q): N 115.126 115.126 116.107 -0.981 RESID 156 (Q): HA 3.852 3.852 3.791 0.061 RESID 156 (Q): C 176.924 176.924 177.257 -0.333 RESID 156 (Q): CA 56.545 56.545 57.817 -1.272 RESID 156 (Q): CB 29.457 29.457 27.500 1.957 RESID 156 (Q): H 8.086 8.086 7.721 0.365 RESID 157 (W): N 118.772 118.772 119.035 -0.263 RESID 157 (W): HA 4.078 4.078 4.591 -0.513 RESID 157 (W): C 177.467 177.467 176.183 1.284 RESID 157 (W): CA 59.400 59.400 56.531 2.869 RESID 157 (W): CB 28.735 28.735 30.272 -1.537 RESID 157 (W): H 7.357 7.357 7.590 -0.233 RESID 158 (F): N 113.629 113.629 119.355 -5.726 RESID 158 (F): HA 4.308 4.308 4.065 0.243 RESID 158 (F): C 175.240 175.240 174.320 0.920 RESID 158 (F): CA 60.343 60.343 59.052 1.291 RESID 158 (F): CB 40.687 40.687 40.108 0.579 RESID 158 (F): H 7.467 7.467 8.073 -0.606 RESID 159 (L): N 118.844 118.844 115.382 3.462 RESID 159 (L): HA 4.197 4.197 4.271 -0.074 RESID 159 (L): C 175.720 175.720 174.114 1.606 RESID 159 (L): CA 53.597 53.597 53.246 0.351 RESID 159 (L): CB 44.008 44.008 43.458 0.550 RESID 159 (L): H 7.829 7.829 7.516 0.313 RESID 160 (K): N 120.779 120.779 119.872 0.907 RESID 160 (K): HA 4.260 4.260 4.415 -0.155 RESID 160 (K): C 175.019 175.019 175.017 0.002 RESID 160 (K): CA 55.074 55.074 55.605 -0.531 RESID 160 (K): CB 30.820 30.820 32.232 -1.412 RESID 160 (K): H 7.998 7.998 8.148 -0.150 RESID 161 (H): N 122.492 122.492 119.078 3.414 RESID 161 (H): HA 5.136 5.136 4.671 0.465 RESID 161 (H): C 175.562 175.562 173.344 2.218 RESID 161 (H): CA 52.168 52.168 53.947 -1.779 RESID 161 (H): CB 37.776 37.776 31.301 6.475 RESID 161 (H): H 8.329 8.329 7.964 0.365 RESID 162 (E): N 123.147 123.147 120.466 2.681 RESID 162 (E): HA 4.585 4.585 4.373 0.212 RESID 162 (E): C 174.307 174.307 175.381 -1.074 RESID 162 (E): CA 56.258 56.258 56.985 -0.727 RESID 162 (E): CB 30.185 30.185 30.222 -0.037 RESID 162 (E): H 9.339 9.339 8.662 0.677 RESID 163 (A): N 126.191 126.191 127.570 -1.379 RESID 163 (A): HA 5.196 5.196 4.682 0.514 RESID 163 (A): C 176.359 176.359 176.702 -0.343 RESID 163 (A): CA 51.434 51.434 51.204 0.230 RESID 163 (A): CB 22.964 22.964 22.179 0.785 RESID 163 (A): H 8.341 8.341 8.421 -0.080 RESID 164 (R): N 118.570 118.570 120.532 -1.962 RESID 164 (R): HA 5.330 5.330 4.999 0.331 RESID 164 (R): CA 52.977 52.977 52.900 0.077 RESID 164 (R): CB 32.337 32.337 33.118 -0.781 RESID 164 (R): H 8.956 8.956 9.282 -0.326 RESID 165 (P): HA 4.448 4.448 4.258 0.190 RESID 165 (P): C 177.148 177.148 176.082 1.066 RESID 165 (P): CA 62.074 62.074 62.802 -0.728 RESID 165 (P): CB 32.019 32.019 32.300 -0.281 RESID 166 (L): N 121.725 121.725 121.486 0.239 RESID 166 (L): HA 4.042 4.042 4.267 -0.225 RESID 166 (L): C 177.113 177.113 176.245 0.868 RESID 166 (L): CA 55.705 55.705 54.202 1.503 RESID 166 (L): CB 41.671 41.671 41.427 0.244 RESID 166 (L): H 7.726 7.726 7.506 0.220 RESID 167 (A): N 122.489 122.489 121.103 1.386 RESID 167 (A): HA 4.352 4.352 4.457 -0.105 RESID 167 (A): C 176.119 176.119 175.870 0.249 RESID 167 (A): CA 51.891 51.891 51.438 0.453 RESID 167 (A): CB 19.431 19.431 20.670 -1.239 RESID 167 (A): H 7.990 7.990 7.194 0.796 N HA C CA CB H RESID 120 (R): 2.252 0.240 1.238 -1.008 0.592 0.455 RESID 121 (Q): 4.088 -0.211 0.628 0.434 0.490 0.024 RESID 122 (I): 5.076 -0.480 1.457 -0.195 -0.519 0.330 RESID 123 (V): -0.270 -0.247 -0.321 0.481 -2.076 -0.172 RESID 124 (D): -1.519 -0.075 0.152 -0.158 -0.150 -0.146 RESID 125 (A): 3.296 -0.103 0.881 0.221 -0.306 -0.062 RESID 126 (Q): -0.999 -0.088 1.625 0.400 -0.281 0.058 RESID 127 (A): 1.678 -0.403 0.974 0.173 -0.085 -0.245 RESID 128 (V): 1.365 0.067 -0.628 -1.220 -0.423 0.001 RESID 129 (C): -2.218 -0.671 ----- -0.313 4.787 0.552 RESID 130 (T): ----- 0.063 -0.831 0.228 1.012 ----- RESID 131 (R): 3.706 -0.085 0.013 0.093 -0.112 0.898 RESID 132 (C): 4.247 0.120 2.023 1.001 2.779 0.502 RESID 133 (K): -2.980 0.098 0.168 1.397 -0.750 -0.528 RESID 134 (E): 1.559 0.248 -1.333 -0.159 0.401 -0.290 RESID 135 (S): 2.524 -0.181 0.485 2.221 0.235 0.719 RESID 136 (A): 1.075 -0.624 -0.702 0.072 0.497 0.124 RESID 137 (D): -1.648 0.205 0.783 1.069 6.781 -0.190 RESID 138 (F): -2.835 0.093 -0.397 -0.508 1.377 0.552 RESID 139 (W): -3.275 0.045 0.548 -0.396 -0.894 -0.314 RESID 140 (C): 1.131 0.120 1.269 0.303 3.023 -0.128 RESID 141 (F): -0.273 -0.405 0.224 0.622 0.072 0.113 RESID 142 (E): 2.363 0.313 0.916 0.838 -0.279 0.498 RESID 143 (C): 5.867 -0.119 0.457 2.892 2.767 1.179 RESID 144 (E): 0.204 -1.039 0.276 -0.251 0.272 -0.621 RESID 145 (Q): 13.879 -0.179 1.230 0.874 0.982 -0.992 RESID 146 (L): 1.158 0.379 1.829 -1.308 -0.194 -0.637 RESID 147 (L): 1.859 1.527 3.445 -0.010 0.364 -0.261 RESID 148 (C): 8.842 0.079 -0.810 2.521 1.324 1.033 RESID 149 (A): -1.082 1.360 0.588 0.758 0.101 0.618 RESID 150 (K): 1.885 0.184 2.168 0.205 0.334 -0.124 RESID 151 (C): 6.837 -0.200 1.943 2.288 4.217 1.957 RESID 152 (F): 0.707 0.066 -0.121 -0.770 0.740 0.476 RESID 153 (E): 1.207 -0.251 0.314 -0.166 -0.187 0.249 RESID 154 (A): -0.514 -0.403 -1.595 0.292 -0.631 -0.371 RESID 155 (H): -0.234 -0.233 -2.232 -0.386 -1.433 -0.550 RESID 156 (Q): -0.981 0.061 -0.333 -1.272 1.957 0.365 RESID 157 (W): -0.263 -0.513 1.284 2.869 -1.537 -0.233 RESID 158 (F): -5.726 0.243 0.920 1.291 0.579 -0.606 RESID 159 (L): 3.462 -0.074 1.606 0.351 0.550 0.313 RESID 160 (K): 0.907 -0.155 0.002 -0.531 -1.412 -0.150 RESID 161 (H): 3.414 0.465 2.218 -1.779 6.475 0.365 RESID 162 (E): 2.681 0.212 -1.074 -0.727 -0.037 0.677 RESID 163 (A): -1.379 0.514 -0.343 0.230 0.785 -0.080 RESID 164 (R): -1.962 0.331 ----- 0.077 -0.781 -0.326 RESID 165 (P): ----- 0.190 1.066 -0.728 -0.281 ----- RESID 166 (L): 0.239 -0.225 0.868 1.503 0.244 0.220 RESID 167 (A): 1.386 -0.105 0.249 0.453 -1.239 0.796 DATA CS_STAT_INFO N RMS: 3.574 ppm Count: 46 Average Difference: -1.320 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 49 Average Difference: -0.001 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 47 Average Difference: -0.494 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 49 Average Difference: -0.297 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.925 ppm Count: 49 Average Difference: -0.625 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 46 Average Difference: -0.132 +/- 0.556 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.319 0.197 RESID 119 (S): C 174.373 174.373 173.920 0.453 RESID 119 (S): CA 58.252 58.252 58.988 -0.736 RESID 119 (S): CB 63.971 63.971 63.110 0.861 RESID 120 (R): N 122.929 122.929 119.820 3.109 RESID 120 (R): HA 4.274 4.274 4.453 -0.179 RESID 120 (R): C 175.956 175.956 174.557 1.399 RESID 120 (R): CA 56.338 56.338 56.128 0.210 RESID 120 (R): CB 30.828 30.828 31.706 -0.878 RESID 120 (R): H 8.443 8.443 7.878 0.565 RESID 121 (Q): N 122.311 122.311 117.349 4.962 RESID 121 (Q): HA 4.255 4.255 4.489 -0.234 RESID 121 (Q): C 175.601 175.601 174.883 0.718 RESID 121 (Q): CA 55.860 55.860 55.857 0.003 RESID 121 (Q): CB 29.407 29.407 28.544 0.863 RESID 121 (Q): H 8.402 8.402 8.407 -0.005 RESID 122 (I): N 122.800 122.800 117.618 5.182 RESID 122 (I): HA 4.087 4.087 4.714 -0.627 RESID 122 (I): C 176.028 176.028 174.945 1.083 RESID 122 (I): CA 60.997 60.997 60.663 0.334 RESID 122 (I): CB 38.487 38.487 39.308 -0.821 RESID 122 (I): H 8.134 8.134 7.751 0.383 RESID 123 (V): N 123.781 123.781 122.576 1.205 RESID 123 (V): HA 4.063 4.063 4.565 -0.502 RESID 123 (V): C 175.544 175.544 175.101 0.443 RESID 123 (V): CA 62.081 62.081 61.372 0.709 RESID 123 (V): CB 32.741 32.741 32.922 -0.181 RESID 123 (V): H 8.093 8.093 8.189 -0.096 RESID 124 (D): N 124.076 124.076 120.111 3.965 RESID 124 (D): HA 4.539 4.539 4.962 -0.423 RESID 124 (D): C 175.736 175.736 174.917 0.819 RESID 124 (D): CA 54.182 54.182 53.423 0.759 RESID 124 (D): CB 41.273 41.273 42.491 -1.218 RESID 124 (D): H 8.218 8.218 8.335 -0.117 RESID 125 (A): N 124.017 124.017 121.571 2.446 RESID 125 (A): HA 4.228 4.228 4.680 -0.452 RESID 125 (A): C 177.525 177.525 176.290 1.235 RESID 125 (A): CA 52.807 52.807 51.609 1.198 RESID 125 (A): CB 19.142 19.142 19.744 -0.602 RESID 125 (A): H 8.180 8.180 8.220 -0.040 RESID 126 (Q): N 118.017 118.017 119.893 -1.876 RESID 126 (Q): HA 4.275 4.275 4.448 -0.173 RESID 126 (Q): C 175.476 175.476 173.997 1.479 RESID 126 (Q): CA 55.585 55.585 55.018 0.567 RESID 126 (Q): CB 29.361 29.361 29.962 -0.601 RESID 126 (Q): H 8.236 8.236 8.355 -0.119 RESID 127 (A): N 125.934 125.934 123.932 2.002 RESID 127 (A): HA 4.384 4.384 4.786 -0.402 RESID 127 (A): C 176.877 176.877 175.881 0.996 RESID 127 (A): CA 51.931 51.931 51.523 0.408 RESID 127 (A): CB 19.383 19.383 19.410 -0.027 RESID 127 (A): H 8.190 8.190 8.409 -0.219 RESID 128 (V): N 119.245 119.245 117.026 2.219 RESID 128 (V): HA 4.534 4.534 4.524 0.010 RESID 128 (V): C 173.782 173.782 174.163 -0.381 RESID 128 (V): CA 59.740 59.740 60.492 -0.752 RESID 128 (V): CB 34.861 34.861 35.365 -0.504 RESID 128 (V): H 8.090 8.090 8.231 -0.141 RESID 129 (C): N 124.764 124.764 126.494 -1.730 RESID 129 (C): HA 3.834 3.834 4.530 -0.696 RESID 129 (C): CA 59.306 59.306 59.750 -0.444 RESID 129 (C): CB 31.145 31.145 26.274 4.871 RESID 129 (C): H 9.321 9.321 8.825 0.496 RESID 130 (T): HA 4.057 4.057 4.055 0.002 RESID 130 (T): C 174.475 174.475 175.347 -0.872 RESID 130 (T): CA 65.880 65.880 64.861 1.019 RESID 130 (T): CB 69.861 69.861 68.904 0.957 RESID 131 (R): N 121.766 121.766 118.232 3.534 RESID 131 (R): HA 4.227 4.227 4.347 -0.120 RESID 131 (R): C 177.105 177.105 177.079 0.026 RESID 131 (R): CA 58.600 58.600 58.593 0.007 RESID 131 (R): CB 30.268 30.268 30.355 -0.087 RESID 131 (R): H 8.576 8.576 7.700 0.876 RESID 132 (C): N 118.032 118.032 114.099 3.933 RESID 132 (C): HA 4.902 4.902 4.796 0.106 RESID 132 (C): C 175.979 175.979 173.931 2.048 RESID 132 (C): CA 58.973 58.973 57.981 0.992 RESID 132 (C): CB 32.854 32.854 30.133 2.721 RESID 132 (C): H 8.114 8.114 7.626 0.488 RESID 133 (K): N 116.801 116.801 120.014 -3.213 RESID 133 (K): HA 4.144 4.144 4.081 0.063 RESID 133 (K): C 175.858 175.858 175.507 0.351 RESID 133 (K): CA 58.420 58.420 57.236 1.184 RESID 133 (K): CB 29.451 29.451 29.771 -0.320 RESID 133 (K): H 7.906 7.906 8.452 -0.546 RESID 134 (E): N 120.542 120.542 119.478 1.064 RESID 134 (E): HA 4.507 4.507 4.240 0.267 RESID 134 (E): C 175.591 175.591 176.798 -1.207 RESID 134 (E): CA 56.441 56.441 56.255 0.186 RESID 134 (E): CB 30.207 30.207 29.668 0.540 RESID 134 (E): H 8.320 8.320 8.564 -0.244 RESID 135 (S): N 115.552 115.552 113.209 2.343 RESID 135 (S): HA 4.200 4.200 4.408 -0.208 RESID 135 (S): C 173.845 173.845 173.419 0.426 RESID 135 (S): CA 60.404 60.404 58.354 2.050 RESID 135 (S): CB 62.981 62.981 62.509 0.472 RESID 135 (S): H 8.743 8.743 8.044 0.699 RESID 136 (A): N 123.966 123.966 122.842 1.124 RESID 136 (A): HA 3.877 3.877 4.491 -0.614 RESID 136 (A): C 174.859 174.859 175.584 -0.725 RESID 136 (A): CA 51.948 51.948 51.743 0.205 RESID 136 (A): CB 21.189 21.189 20.735 0.454 RESID 136 (A): H 8.010 8.010 7.802 0.208 RESID 137 (D): N 117.152 117.152 118.028 -0.876 RESID 137 (D): HA 4.874 4.874 4.654 0.220 RESID 137 (D): C 174.877 174.877 174.149 0.728 RESID 137 (D): CA 55.116 55.116 54.068 1.048 RESID 137 (D): CB 46.980 46.980 40.223 6.757 RESID 137 (D): H 8.258 8.258 8.444 -0.186 RESID 138 (F): N 118.430 118.430 120.547 -2.117 RESID 138 (F): HA 5.002 5.002 4.659 0.343 RESID 138 (F): C 173.297 173.297 173.511 -0.214 RESID 138 (F): CA 57.244 57.244 58.036 -0.792 RESID 138 (F): CB 44.932 44.932 43.504 1.428 RESID 138 (F): H 8.615 8.615 8.044 0.571 RESID 139 (W): N 121.157 121.157 124.535 -3.378 RESID 139 (W): HA 5.355 5.355 5.315 0.040 RESID 139 (W): C 174.113 174.113 173.523 0.590 RESID 139 (W): CA 55.168 55.168 55.562 -0.395 RESID 139 (W): CB 33.026 33.026 33.924 -0.898 RESID 139 (W): H 9.008 9.008 9.318 -0.310 RESID 140 (C): N 126.488 126.488 125.088 1.400 RESID 140 (C): HA 4.653 4.653 4.522 0.131 RESID 140 (C): C 175.996 175.996 174.691 1.305 RESID 140 (C): CA 58.057 58.057 57.894 0.163 RESID 140 (C): CB 29.985 29.985 27.197 2.788 RESID 140 (C): H 7.982 7.982 8.087 -0.105 RESID 141 (F): N 127.320 127.320 127.952 -0.632 RESID 141 (F): HA 4.054 4.054 4.470 -0.416 RESID 141 (F): C 176.492 176.492 176.189 0.303 RESID 141 (F): CA 60.989 60.989 60.117 0.872 RESID 141 (F): CB 39.427 39.427 39.621 -0.194 RESID 141 (F): H 8.623 8.623 8.641 -0.018 RESID 142 (E): N 121.219 121.219 118.609 2.610 RESID 142 (E): HA 4.050 4.050 3.853 0.197 RESID 142 (E): C 178.790 178.790 178.066 0.724 RESID 142 (E): CA 59.490 59.490 58.565 0.925 RESID 142 (E): CB 29.245 29.245 29.642 -0.397 RESID 142 (E): H 8.441 8.441 8.141 0.300 RESID 143 (C): N 121.077 121.077 115.202 5.875 RESID 143 (C): HA 4.097 4.097 4.201 -0.104 RESID 143 (C): C 175.405 175.405 174.911 0.494 RESID 143 (C): CA 62.325 62.325 59.371 2.954 RESID 143 (C): CB 29.885 29.885 27.093 2.792 RESID 143 (C): H 9.125 9.125 7.982 1.143 RESID 144 (E): N 115.953 115.953 115.279 0.674 RESID 144 (E): HA 2.998 2.998 4.058 -1.060 RESID 144 (E): C 175.136 175.136 174.671 0.465 RESID 144 (E): CA 56.911 56.911 57.411 -0.500 RESID 144 (E): CB 26.645 26.645 26.515 0.130 RESID 144 (E): H 7.450 7.450 7.877 -0.427 RESID 145 (Q): N 127.950 127.950 113.239 14.711 RESID 145 (Q): HA 4.614 4.614 4.789 -0.175 RESID 145 (Q): C 174.620 174.620 173.281 1.339 RESID 145 (Q): CA 54.350 54.350 53.650 0.700 RESID 145 (Q): CB 33.406 33.406 32.444 0.962 RESID 145 (Q): H 6.087 6.087 7.005 -0.918 RESID 146 (L): N 123.287 123.287 121.926 1.361 RESID 146 (L): HA 5.258 5.258 4.874 0.384 RESID 146 (L): C 177.273 177.273 175.440 1.833 RESID 146 (L): CA 53.666 53.666 54.952 -1.286 RESID 146 (L): CB 44.338 44.338 44.554 -0.216 RESID 146 (L): H 8.176 8.176 8.811 -0.635 RESID 147 (L): N 121.234 121.234 119.433 1.801 RESID 147 (L): HA 6.334 6.334 4.807 1.527 RESID 147 (L): C 178.354 178.354 174.898 3.456 RESID 147 (L): CA 53.639 53.639 53.643 -0.004 RESID 147 (L): CB 48.304 48.304 47.944 0.360 RESID 147 (L): H 9.059 9.059 9.316 -0.257 RESID 148 (C): N 122.206 122.206 114.360 7.846 RESID 148 (C): HA 5.211 5.211 5.169 0.042 RESID 148 (C): C 175.118 175.118 176.075 -0.957 RESID 148 (C): CA 58.640 58.640 56.170 2.470 RESID 148 (C): CB 32.059 32.059 31.012 1.048 RESID 148 (C): H 9.582 9.582 8.565 1.017 RESID 149 (A): N 122.507 122.507 124.001 -1.494 RESID 149 (A): HA 4.370 4.370 3.095 1.275 RESID 149 (A): C 179.847 179.847 179.191 0.656 RESID 149 (A): CA 56.405 56.405 55.517 0.888 RESID 149 (A): CB 18.503 18.503 18.447 0.056 RESID 149 (A): H 9.776 9.776 8.978 0.798 RESID 150 (K): N 119.596 119.596 117.957 1.639 RESID 150 (K): HA 4.266 4.266 4.188 0.078 RESID 150 (K): C 180.569 180.569 178.614 1.955 RESID 150 (K): CA 59.821 59.821 59.167 0.654 RESID 150 (K): CB 32.569 32.569 32.241 0.328 RESID 150 (K): H 8.171 8.171 8.371 -0.200 RESID 151 (C): N 126.383 126.383 119.517 6.866 RESID 151 (C): HA 4.079 4.079 4.294 -0.215 RESID 151 (C): C 178.531 178.531 176.609 1.922 RESID 151 (C): CA 65.292 65.292 63.005 2.288 RESID 151 (C): CB 30.203 30.203 25.983 4.220 RESID 151 (C): H 9.489 9.489 7.529 1.960 RESID 152 (F): N 121.096 121.096 120.411 0.685 RESID 152 (F): HA 4.065 4.065 3.983 0.082 RESID 152 (F): C 176.966 176.966 177.071 -0.105 RESID 152 (F): CA 61.296 61.296 62.089 -0.793 RESID 152 (F): CB 39.361 39.361 38.590 0.771 RESID 152 (F): H 9.550 9.550 9.065 0.485 RESID 153 (E): N 119.748 119.748 118.271 1.477 RESID 153 (E): HA 3.740 3.740 3.987 -0.247 RESID 153 (E): C 179.160 179.160 178.941 0.219 RESID 153 (E): CA 59.640 59.640 59.740 -0.100 RESID 153 (E): CB 29.344 29.344 29.421 -0.077 RESID 153 (E): H 7.999 7.999 7.737 0.262 RESID 154 (A): N 120.137 120.137 120.505 -0.368 RESID 154 (A): HA 3.911 3.911 4.343 -0.432 RESID 154 (A): C 178.305 178.305 179.950 -1.645 RESID 154 (A): CA 54.946 54.946 54.505 0.441 RESID 154 (A): CB 17.858 17.858 18.535 -0.677 RESID 154 (A): H 7.151 7.151 7.546 -0.395 RESID 155 (H): N 119.326 119.326 119.787 -0.461 RESID 155 (H): HA 4.067 4.067 4.412 -0.345 RESID 155 (H): C 175.549 175.549 177.774 -2.225 RESID 155 (H): CA 59.746 59.746 60.167 -0.422 RESID 155 (H): CB 28.308 28.308 29.757 -1.449 RESID 155 (H): H 8.275 8.275 8.795 -0.520 RESID 156 (Q): N 115.126 115.126 116.308 -1.182 RESID 156 (Q): HA 3.852 3.852 3.802 0.050 RESID 156 (Q): C 176.924 176.924 177.801 -0.877 RESID 156 (Q): CA 56.545 56.545 57.649 -1.104 RESID 156 (Q): CB 29.457 29.457 27.516 1.941 RESID 156 (Q): H 8.086 8.086 7.828 0.258 RESID 157 (W): N 118.772 118.772 119.824 -1.052 RESID 157 (W): HA 4.078 4.078 4.524 -0.446 RESID 157 (W): C 177.467 177.467 175.788 1.679 RESID 157 (W): CA 59.400 59.400 57.378 2.022 RESID 157 (W): CB 28.735 28.735 30.562 -1.827 RESID 157 (W): H 7.357 7.357 7.365 -0.008 RESID 158 (F): N 113.629 113.629 118.370 -4.741 RESID 158 (F): HA 4.308 4.308 4.105 0.203 RESID 158 (F): C 175.240 175.240 174.123 1.117 RESID 158 (F): CA 60.343 60.343 58.415 1.928 RESID 158 (F): CB 40.687 40.687 40.101 0.586 RESID 158 (F): H 7.467 7.467 8.017 -0.550 RESID 159 (L): N 118.844 118.844 115.293 3.551 RESID 159 (L): HA 4.197 4.197 4.083 0.114 RESID 159 (L): C 175.720 175.720 174.057 1.663 RESID 159 (L): CA 53.597 53.597 53.258 0.339 RESID 159 (L): CB 44.008 44.008 43.252 0.756 RESID 159 (L): H 7.829 7.829 7.396 0.433 RESID 160 (K): N 120.779 120.779 119.797 0.982 RESID 160 (K): HA 4.260 4.260 4.368 -0.108 RESID 160 (K): C 175.019 175.019 174.965 0.054 RESID 160 (K): CA 55.074 55.074 55.522 -0.448 RESID 160 (K): CB 30.820 30.820 32.222 -1.402 RESID 160 (K): H 7.998 7.998 8.060 -0.062 RESID 161 (H): N 122.492 122.492 119.187 3.305 RESID 161 (H): HA 5.136 5.136 4.660 0.476 RESID 161 (H): C 175.562 175.562 173.398 2.164 RESID 161 (H): CA 52.168 52.168 53.928 -1.760 RESID 161 (H): CB 37.776 37.776 31.190 6.586 RESID 161 (H): H 8.329 8.329 7.902 0.427 RESID 162 (E): N 123.147 123.147 120.557 2.590 RESID 162 (E): HA 4.585 4.585 4.383 0.202 RESID 162 (E): C 174.307 174.307 175.420 -1.113 RESID 162 (E): CA 56.258 56.258 56.925 -0.667 RESID 162 (E): CB 30.185 30.185 30.123 0.062 RESID 162 (E): H 9.339 9.339 8.679 0.660 RESID 163 (A): N 126.191 126.191 127.631 -1.440 RESID 163 (A): HA 5.196 5.196 4.665 0.531 RESID 163 (A): C 176.359 176.359 176.693 -0.334 RESID 163 (A): CA 51.434 51.434 51.225 0.209 RESID 163 (A): CB 22.964 22.964 22.154 0.810 RESID 163 (A): H 8.341 8.341 8.367 -0.026 RESID 164 (R): N 118.570 118.570 119.735 -1.165 RESID 164 (R): HA 5.330 5.330 4.990 0.340 RESID 164 (R): CA 52.977 52.977 52.832 0.145 RESID 164 (R): CB 32.337 32.337 32.861 -0.524 RESID 164 (R): H 8.956 8.956 9.288 -0.332 RESID 165 (P): HA 4.448 4.448 4.263 0.185 RESID 165 (P): C 177.148 177.148 176.027 1.121 RESID 165 (P): CA 62.074 62.074 62.632 -0.558 RESID 165 (P): CB 32.019 32.019 32.108 -0.088 RESID 166 (L): N 121.725 121.725 120.702 1.023 RESID 166 (L): HA 4.042 4.042 4.274 -0.232 RESID 166 (L): C 177.113 177.113 175.532 1.581 RESID 166 (L): CA 55.705 55.705 54.140 1.565 RESID 166 (L): CB 41.671 41.671 41.246 0.425 RESID 166 (L): H 7.726 7.726 7.395 0.331 RESID 167 (A): N 122.489 122.489 120.438 2.051 RESID 167 (A): HA 4.352 4.352 4.419 -0.067 RESID 167 (A): C 176.119 176.119 176.258 -0.139 RESID 167 (A): CA 51.891 51.891 51.246 0.645 RESID 167 (A): CB 19.431 19.431 20.231 -0.800 RESID 167 (A): H 7.990 7.990 7.300 0.690 N HA C CA CB H RESID 120 (R): 3.109 -0.179 1.399 0.210 -0.878 0.565 RESID 121 (Q): 4.962 -0.234 0.718 0.003 0.863 -0.005 RESID 122 (I): 5.182 -0.627 1.083 0.334 -0.821 0.383 RESID 123 (V): 1.205 -0.502 0.443 0.709 -0.181 -0.096 RESID 124 (D): 3.965 -0.423 0.819 0.759 -1.218 -0.117 RESID 125 (A): 2.446 -0.452 1.235 1.198 -0.602 -0.040 RESID 126 (Q): -1.876 -0.173 1.479 0.567 -0.601 -0.119 RESID 127 (A): 2.002 -0.402 0.996 0.408 -0.027 -0.219 RESID 128 (V): 2.219 0.010 -0.381 -0.752 -0.504 -0.141 RESID 129 (C): -1.730 -0.696 ----- -0.444 4.871 0.496 RESID 130 (T): ----- 0.002 -0.872 1.019 0.957 ----- RESID 131 (R): 3.534 -0.120 0.026 0.007 -0.087 0.876 RESID 132 (C): 3.933 0.106 2.048 0.992 2.721 0.488 RESID 133 (K): -3.213 0.063 0.351 1.184 -0.320 -0.546 RESID 134 (E): 1.064 0.267 -1.207 0.186 0.540 -0.244 RESID 135 (S): 2.343 -0.208 0.426 2.050 0.472 0.699 RESID 136 (A): 1.124 -0.614 -0.725 0.205 0.454 0.208 RESID 137 (D): -0.876 0.220 0.728 1.048 6.757 -0.186 RESID 138 (F): -2.117 0.343 -0.214 -0.792 1.428 0.571 RESID 139 (W): -3.378 0.040 0.590 -0.395 -0.898 -0.310 RESID 140 (C): 1.400 0.131 1.305 0.163 2.788 -0.105 RESID 141 (F): -0.632 -0.416 0.303 0.872 -0.194 -0.018 RESID 142 (E): 2.610 0.197 0.724 0.925 -0.397 0.300 RESID 143 (C): 5.875 -0.104 0.494 2.954 2.792 1.143 RESID 144 (E): 0.674 -1.060 0.465 -0.500 0.130 -0.427 RESID 145 (Q): 14.711 -0.175 1.339 0.700 0.962 -0.918 RESID 146 (L): 1.361 0.384 1.833 -1.286 -0.216 -0.635 RESID 147 (L): 1.801 1.527 3.456 -0.004 0.360 -0.257 RESID 148 (C): 7.846 0.042 -0.957 2.470 1.048 1.017 RESID 149 (A): -1.494 1.275 0.656 0.888 0.056 0.798 RESID 150 (K): 1.639 0.078 1.955 0.654 0.328 -0.200 RESID 151 (C): 6.866 -0.215 1.922 2.288 4.220 1.960 RESID 152 (F): 0.685 0.082 -0.105 -0.793 0.771 0.485 RESID 153 (E): 1.477 -0.247 0.219 -0.100 -0.077 0.262 RESID 154 (A): -0.368 -0.432 -1.645 0.441 -0.677 -0.395 RESID 155 (H): -0.461 -0.345 -2.225 -0.422 -1.449 -0.520 RESID 156 (Q): -1.182 0.050 -0.877 -1.104 1.941 0.258 RESID 157 (W): -1.052 -0.446 1.679 2.022 -1.827 -0.008 RESID 158 (F): -4.741 0.203 1.117 1.928 0.586 -0.550 RESID 159 (L): 3.551 0.114 1.663 0.339 0.756 0.433 RESID 160 (K): 0.982 -0.108 0.054 -0.448 -1.402 -0.062 RESID 161 (H): 3.305 0.476 2.164 -1.760 6.586 0.427 RESID 162 (E): 2.590 0.202 -1.113 -0.667 0.062 0.660 RESID 163 (A): -1.440 0.531 -0.334 0.209 0.810 -0.026 RESID 164 (R): -1.165 0.340 ----- 0.145 -0.524 -0.332 RESID 165 (P): ----- 0.185 1.121 -0.558 -0.088 ----- RESID 166 (L): 1.023 -0.232 1.581 1.565 0.425 0.331 RESID 167 (A): 2.051 -0.067 -0.139 0.645 -0.800 0.690 DATA CS_STAT_INFO N RMS: 3.641 ppm Count: 46 Average Difference: -1.561 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 49 Average Difference: 0.029 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 47 Average Difference: -0.554 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 49 Average Difference: -0.394 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.922 ppm Count: 49 Average Difference: -0.628 +/- 1.835 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 46 Average Difference: -0.143 +/- 0.543 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 119 (S): HA 4.516 4.516 4.596 -0.080 RESID 119 (S): C 174.373 174.373 175.308 -0.935 RESID 119 (S): CA 58.252 58.252 58.866 -0.614 RESID 119 (S): CB 63.971 63.971 64.136 -0.165 RESID 120 (R): N 122.929 122.929 119.976 2.953 RESID 120 (R): HA 4.274 4.274 4.433 -0.159 RESID 120 (R): C 175.956 175.956 174.352 1.604 RESID 120 (R): CA 56.338 56.338 55.784 0.554 RESID 120 (R): CB 30.828 30.828 31.462 -0.634 RESID 120 (R): H 8.443 8.443 7.668 0.775 RESID 121 (Q): N 122.311 122.311 119.338 2.973 RESID 121 (Q): HA 4.255 4.255 4.614 -0.359 RESID 121 (Q): C 175.601 175.601 174.643 0.958 RESID 121 (Q): CA 55.860 55.860 55.694 0.166 RESID 121 (Q): CB 29.407 29.407 28.549 0.858 RESID 121 (Q): H 8.402 8.402 8.493 -0.091 RESID 122 (I): N 122.800 122.800 118.218 4.582 RESID 122 (I): HA 4.087 4.087 4.586 -0.499 RESID 122 (I): C 176.028 176.028 174.717 1.311 RESID 122 (I): CA 60.997 60.997 60.599 0.398 RESID 122 (I): CB 38.487 38.487 39.171 -0.684 RESID 122 (I): H 8.134 8.134 7.643 0.491 RESID 123 (V): N 123.781 123.781 123.079 0.702 RESID 123 (V): HA 4.063 4.063 4.372 -0.309 RESID 123 (V): C 175.544 175.544 175.113 0.431 RESID 123 (V): CA 62.081 62.081 62.001 0.080 RESID 123 (V): CB 32.741 32.741 34.145 -1.404 RESID 123 (V): H 8.093 8.093 8.149 -0.056 RESID 124 (D): N 124.076 124.076 126.253 -2.177 RESID 124 (D): HA 4.539 4.539 4.837 -0.298 RESID 124 (D): C 175.736 175.736 175.189 0.547 RESID 124 (D): CA 54.182 54.182 53.054 1.128 RESID 124 (D): CB 41.273 41.273 42.448 -1.175 RESID 124 (D): H 8.218 8.218 8.490 -0.272 RESID 125 (A): N 124.017 124.017 120.802 3.215 RESID 125 (A): HA 4.228 4.228 4.586 -0.358 RESID 125 (A): C 177.525 177.525 176.300 1.225 RESID 125 (A): CA 52.807 52.807 51.741 1.066 RESID 125 (A): CB 19.142 19.142 19.999 -0.857 RESID 125 (A): H 8.180 8.180 8.186 -0.006 RESID 126 (Q): N 118.017 118.017 118.847 -0.830 RESID 126 (Q): HA 4.275 4.275 4.403 -0.128 RESID 126 (Q): C 175.476 175.476 173.941 1.535 RESID 126 (Q): CA 55.585 55.585 54.961 0.624 RESID 126 (Q): CB 29.361 29.361 29.459 -0.098 RESID 126 (Q): H 8.236 8.236 8.261 -0.025 RESID 127 (A): N 125.934 125.934 124.733 1.201 RESID 127 (A): HA 4.384 4.384 4.715 -0.331 RESID 127 (A): C 176.877 176.877 175.940 0.937 RESID 127 (A): CA 51.931 51.931 51.611 0.320 RESID 127 (A): CB 19.383 19.383 19.497 -0.114 RESID 127 (A): H 8.190 8.190 8.439 -0.249 RESID 128 (V): N 119.245 119.245 117.613 1.632 RESID 128 (V): HA 4.534 4.534 4.388 0.146 RESID 128 (V): C 173.782 173.782 174.364 -0.582 RESID 128 (V): CA 59.740 59.740 60.555 -0.815 RESID 128 (V): CB 34.861 34.861 34.490 0.371 RESID 128 (V): H 8.090 8.090 8.174 -0.084 RESID 129 (C): N 124.764 124.764 126.935 -2.171 RESID 129 (C): HA 3.834 3.834 4.464 -0.630 RESID 129 (C): CA 59.306 59.306 59.638 -0.332 RESID 129 (C): CB 31.145 31.145 26.541 4.604 RESID 129 (C): H 9.321 9.321 8.813 0.508 RESID 130 (T): HA 4.057 4.057 4.004 0.053 RESID 130 (T): C 174.475 174.475 175.471 -0.996 RESID 130 (T): CA 65.880 65.880 65.842 0.038 RESID 130 (T): CB 69.861 69.861 68.923 0.938 RESID 131 (R): N 121.766 121.766 118.581 3.185 RESID 131 (R): HA 4.227 4.227 4.333 -0.106 RESID 131 (R): C 177.105 177.105 177.131 -0.026 RESID 131 (R): CA 58.600 58.600 58.449 0.151 RESID 131 (R): CB 30.268 30.268 30.465 -0.197 RESID 131 (R): H 8.576 8.576 7.681 0.895 RESID 132 (C): N 118.032 118.032 113.769 4.263 RESID 132 (C): HA 4.902 4.902 4.817 0.085 RESID 132 (C): C 175.979 175.979 173.995 1.984 RESID 132 (C): CA 58.973 58.973 57.974 0.999 RESID 132 (C): CB 32.854 32.854 29.976 2.878 RESID 132 (C): H 8.114 8.114 7.650 0.464 RESID 133 (K): N 116.801 116.801 119.974 -3.173 RESID 133 (K): HA 4.144 4.144 4.089 0.055 RESID 133 (K): C 175.858 175.858 175.544 0.314 RESID 133 (K): CA 58.420 58.420 57.224 1.196 RESID 133 (K): CB 29.451 29.451 29.711 -0.260 RESID 133 (K): H 7.906 7.906 8.446 -0.540 RESID 134 (E): N 120.542 120.542 119.285 1.257 RESID 134 (E): HA 4.507 4.507 4.242 0.265 RESID 134 (E): C 175.591 175.591 176.806 -1.215 RESID 134 (E): CA 56.441 56.441 56.250 0.191 RESID 134 (E): CB 30.207 30.207 29.598 0.609 RESID 134 (E): H 8.320 8.320 8.568 -0.248 RESID 135 (S): N 115.552 115.552 113.123 2.429 RESID 135 (S): HA 4.200 4.200 4.411 -0.211 RESID 135 (S): C 173.845 173.845 173.519 0.326 RESID 135 (S): CA 60.404 60.404 58.710 1.694 RESID 135 (S): CB 62.981 62.981 62.652 0.329 RESID 135 (S): H 8.743 8.743 8.058 0.685 RESID 136 (A): N 123.966 123.966 122.005 1.961 RESID 136 (A): HA 3.877 3.877 4.476 -0.599 RESID 136 (A): C 174.859 174.859 175.710 -0.851 RESID 136 (A): CA 51.948 51.948 51.657 0.291 RESID 136 (A): CB 21.189 21.189 20.962 0.227 RESID 136 (A): H 8.010 8.010 7.889 0.121 RESID 137 (D): N 117.152 117.152 120.050 -2.898 RESID 137 (D): HA 4.874 4.874 4.791 0.083 RESID 137 (D): C 174.877 174.877 173.968 0.909 RESID 137 (D): CA 55.116 55.116 54.322 0.795 RESID 137 (D): CB 46.980 46.980 40.175 6.805 RESID 137 (D): H 8.258 8.258 8.495 -0.237 RESID 138 (F): N 118.430 118.430 122.038 -3.608 RESID 138 (F): HA 5.002 5.002 4.903 0.099 RESID 138 (F): C 173.297 173.297 173.543 -0.246 RESID 138 (F): CA 57.244 57.244 57.585 -0.341 RESID 138 (F): CB 44.932 44.932 43.629 1.303 RESID 138 (F): H 8.615 8.615 8.030 0.585 RESID 139 (W): N 121.157 121.157 124.446 -3.289 RESID 139 (W): HA 5.355 5.355 5.314 0.041 RESID 139 (W): C 174.113 174.113 173.587 0.526 RESID 139 (W): CA 55.168 55.168 55.546 -0.378 RESID 139 (W): CB 33.026 33.026 33.980 -0.954 RESID 139 (W): H 9.008 9.008 9.296 -0.288 RESID 140 (C): N 126.488 126.488 125.985 0.503 RESID 140 (C): HA 4.653 4.653 4.608 0.045 RESID 140 (C): C 175.996 175.996 174.486 1.510 RESID 140 (C): CA 58.057 58.057 57.759 0.298 RESID 140 (C): CB 29.985 29.985 26.495 3.490 RESID 140 (C): H 7.982 7.982 8.168 -0.186 RESID 141 (F): N 127.320 127.320 127.626 -0.306 RESID 141 (F): HA 4.054 4.054 4.378 -0.324 RESID 141 (F): C 176.492 176.492 176.218 0.274 RESID 141 (F): CA 60.989 60.989 61.280 -0.291 RESID 141 (F): CB 39.427 39.427 39.318 0.109 RESID 141 (F): H 8.623 8.623 8.959 -0.336 RESID 142 (E): N 121.219 121.219 117.745 3.474 RESID 142 (E): HA 4.050 4.050 3.916 0.134 RESID 142 (E): C 178.790 178.790 177.572 1.218 RESID 142 (E): CA 59.490 59.490 58.639 0.851 RESID 142 (E): CB 29.245 29.245 29.461 -0.216 RESID 142 (E): H 8.441 8.441 8.188 0.253 RESID 143 (C): N 121.077 121.077 116.709 4.368 RESID 143 (C): HA 4.097 4.097 4.179 -0.082 RESID 143 (C): C 175.405 175.405 175.120 0.285 RESID 143 (C): CA 62.325 62.325 59.317 3.008 RESID 143 (C): CB 29.885 29.885 27.484 2.401 RESID 143 (C): H 9.125 9.125 7.802 1.323 RESID 144 (E): N 115.953 115.953 115.696 0.257 RESID 144 (E): HA 2.998 2.998 3.933 -0.935 RESID 144 (E): C 175.136 175.136 174.813 0.323 RESID 144 (E): CA 56.911 56.911 57.249 -0.338 RESID 144 (E): CB 26.645 26.645 26.378 0.268 RESID 144 (E): H 7.450 7.450 8.055 -0.605 RESID 145 (Q): N 127.950 127.950 114.155 13.795 RESID 145 (Q): HA 4.614 4.614 4.752 -0.138 RESID 145 (Q): C 174.620 174.620 173.383 1.237 RESID 145 (Q): CA 54.350 54.350 53.475 0.875 RESID 145 (Q): CB 33.406 33.406 32.396 1.010 RESID 145 (Q): H 6.087 6.087 7.032 -0.945 RESID 146 (L): N 123.287 123.287 122.250 1.037 RESID 146 (L): HA 5.258 5.258 4.887 0.371 RESID 146 (L): C 177.273 177.273 175.467 1.806 RESID 146 (L): CA 53.666 53.666 55.005 -1.339 RESID 146 (L): CB 44.338 44.338 44.538 -0.200 RESID 146 (L): H 8.176 8.176 8.807 -0.631 RESID 147 (L): N 121.234 121.234 119.537 1.697 RESID 147 (L): HA 6.334 6.334 4.816 1.518 RESID 147 (L): C 178.354 178.354 174.911 3.443 RESID 147 (L): CA 53.639 53.639 53.635 0.004 RESID 147 (L): CB 48.304 48.304 47.934 0.370 RESID 147 (L): H 9.059 9.059 9.346 -0.287 RESID 148 (C): N 122.206 122.206 114.483 7.723 RESID 148 (C): HA 5.211 5.211 5.170 0.041 RESID 148 (C): C 175.118 175.118 176.110 -0.992 RESID 148 (C): CA 58.640 58.640 56.135 2.505 RESID 148 (C): CB 32.059 32.059 30.963 1.096 RESID 148 (C): H 9.582 9.582 8.559 1.023 RESID 149 (A): N 122.507 122.507 124.016 -1.509 RESID 149 (A): HA 4.370 4.370 3.016 1.354 RESID 149 (A): C 179.847 179.847 179.161 0.686 RESID 149 (A): CA 56.405 56.405 55.464 0.941 RESID 149 (A): CB 18.503 18.503 18.395 0.108 RESID 149 (A): H 9.776 9.776 8.955 0.821 RESID 150 (K): N 119.596 119.596 117.777 1.819 RESID 150 (K): HA 4.266 4.266 4.078 0.188 RESID 150 (K): C 180.569 180.569 178.411 2.158 RESID 150 (K): CA 59.821 59.821 59.593 0.228 RESID 150 (K): CB 32.569 32.569 32.212 0.357 RESID 150 (K): H 8.171 8.171 8.291 -0.120 RESID 151 (C): N 126.383 126.383 119.553 6.830 RESID 151 (C): HA 4.079 4.079 4.300 -0.221 RESID 151 (C): C 178.531 178.531 176.615 1.916 RESID 151 (C): CA 65.292 65.292 63.108 2.184 RESID 151 (C): CB 30.203 30.203 26.005 4.198 RESID 151 (C): H 9.489 9.489 7.530 1.959 RESID 152 (F): N 121.096 121.096 120.395 0.701 RESID 152 (F): HA 4.065 4.065 4.005 0.060 RESID 152 (F): C 176.966 176.966 177.103 -0.137 RESID 152 (F): CA 61.296 61.296 62.075 -0.778 RESID 152 (F): CB 39.361 39.361 38.643 0.718 RESID 152 (F): H 9.550 9.550 9.076 0.474 RESID 153 (E): N 119.748 119.748 118.448 1.300 RESID 153 (E): HA 3.740 3.740 4.009 -0.269 RESID 153 (E): C 179.160 179.160 178.872 0.288 RESID 153 (E): CA 59.640 59.640 59.805 -0.165 RESID 153 (E): CB 29.344 29.344 29.527 -0.183 RESID 153 (E): H 7.999 7.999 7.764 0.235 RESID 154 (A): N 120.137 120.137 120.673 -0.536 RESID 154 (A): HA 3.911 3.911 4.314 -0.403 RESID 154 (A): C 178.305 178.305 179.929 -1.624 RESID 154 (A): CA 54.946 54.946 54.592 0.354 RESID 154 (A): CB 17.858 17.858 18.511 -0.653 RESID 154 (A): H 7.151 7.151 7.538 -0.387 RESID 155 (H): N 119.326 119.326 119.686 -0.360 RESID 155 (H): HA 4.067 4.067 4.415 -0.348 RESID 155 (H): C 175.549 175.549 177.787 -2.238 RESID 155 (H): CA 59.746 59.746 60.248 -0.502 RESID 155 (H): CB 28.308 28.308 29.792 -1.484 RESID 155 (H): H 8.275 8.275 8.863 -0.588 RESID 156 (Q): N 115.126 115.126 116.280 -1.154 RESID 156 (Q): HA 3.852 3.852 3.796 0.056 RESID 156 (Q): C 176.924 176.924 177.817 -0.893 RESID 156 (Q): CA 56.545 56.545 57.657 -1.112 RESID 156 (Q): CB 29.457 29.457 27.521 1.936 RESID 156 (Q): H 8.086 8.086 7.800 0.286 RESID 157 (W): N 118.772 118.772 119.977 -1.205 RESID 157 (W): HA 4.078 4.078 4.520 -0.442 RESID 157 (W): C 177.467 177.467 175.950 1.517 RESID 157 (W): CA 59.400 59.400 57.471 1.929 RESID 157 (W): CB 28.735 28.735 30.475 -1.740 RESID 157 (W): H 7.357 7.357 7.377 -0.020 RESID 158 (F): N 113.629 113.629 118.605 -4.976 RESID 158 (F): HA 4.308 4.308 4.112 0.196 RESID 158 (F): C 175.240 175.240 174.081 1.159 RESID 158 (F): CA 60.343 60.343 58.349 1.994 RESID 158 (F): CB 40.687 40.687 40.062 0.625 RESID 158 (F): H 7.467 7.467 8.094 -0.627 RESID 159 (L): N 118.844 118.844 115.146 3.698 RESID 159 (L): HA 4.197 4.197 4.085 0.112 RESID 159 (L): C 175.720 175.720 174.083 1.637 RESID 159 (L): CA 53.597 53.597 53.298 0.299 RESID 159 (L): CB 44.008 44.008 43.300 0.709 RESID 159 (L): H 7.829 7.829 7.398 0.431 RESID 160 (K): N 120.779 120.779 119.822 0.957 RESID 160 (K): HA 4.260 4.260 4.359 -0.099 RESID 160 (K): C 175.019 175.019 174.964 0.055 RESID 160 (K): CA 55.074 55.074 55.529 -0.455 RESID 160 (K): CB 30.820 30.820 32.228 -1.408 RESID 160 (K): H 7.998 7.998 8.064 -0.066 RESID 161 (H): N 122.492 122.492 119.206 3.286 RESID 161 (H): HA 5.136 5.136 4.665 0.471 RESID 161 (H): C 175.562 175.562 173.374 2.188 RESID 161 (H): CA 52.168 52.168 53.942 -1.774 RESID 161 (H): CB 37.776 37.776 31.197 6.579 RESID 161 (H): H 8.329 8.329 7.910 0.419 RESID 162 (E): N 123.147 123.147 120.593 2.554 RESID 162 (E): HA 4.585 4.585 4.360 0.225 RESID 162 (E): C 174.307 174.307 175.428 -1.121 RESID 162 (E): CA 56.258 56.258 56.999 -0.741 RESID 162 (E): CB 30.185 30.185 30.158 0.027 RESID 162 (E): H 9.339 9.339 8.690 0.649 RESID 163 (A): N 126.191 126.191 127.666 -1.475 RESID 163 (A): HA 5.196 5.196 4.668 0.528 RESID 163 (A): C 176.359 176.359 176.711 -0.352 RESID 163 (A): CA 51.434 51.434 51.233 0.200 RESID 163 (A): CB 22.964 22.964 22.060 0.904 RESID 163 (A): H 8.341 8.341 8.387 -0.046 RESID 164 (R): N 118.570 118.570 120.223 -1.653 RESID 164 (R): HA 5.330 5.330 4.991 0.339 RESID 164 (R): CA 52.977 52.977 52.864 0.113 RESID 164 (R): CB 32.337 32.337 33.035 -0.698 RESID 164 (R): H 8.956 8.956 9.327 -0.371 RESID 165 (P): HA 4.448 4.448 4.242 0.206 RESID 165 (P): C 177.148 177.148 176.090 1.058 RESID 165 (P): CA 62.074 62.074 62.778 -0.703 RESID 165 (P): CB 32.019 32.019 32.349 -0.330 RESID 166 (L): N 121.725 121.725 121.455 0.270 RESID 166 (L): HA 4.042 4.042 4.280 -0.238 RESID 166 (L): C 177.113 177.113 176.179 0.934 RESID 166 (L): CA 55.705 55.705 54.005 1.700 RESID 166 (L): CB 41.671 41.671 41.334 0.337 RESID 166 (L): H 7.726 7.726 7.415 0.311 RESID 167 (A): N 122.489 122.489 120.580 1.909 RESID 167 (A): HA 4.352 4.352 4.403 -0.051 RESID 167 (A): C 176.119 176.119 176.641 -0.522 RESID 167 (A): CA 51.891 51.891 51.145 0.746 RESID 167 (A): CB 19.431 19.431 19.991 -0.561 RESID 167 (A): H 7.990 7.990 7.265 0.725 N HA C CA CB H RESID 120 (R): 2.953 -0.159 1.604 0.554 -0.634 0.775 RESID 121 (Q): 2.973 -0.359 0.958 0.166 0.858 -0.091 RESID 122 (I): 4.582 -0.499 1.311 0.398 -0.684 0.491 RESID 123 (V): 0.702 -0.309 0.431 0.080 -1.404 -0.056 RESID 124 (D): -2.177 -0.298 0.547 1.128 -1.175 -0.272 RESID 125 (A): 3.215 -0.358 1.225 1.066 -0.857 -0.006 RESID 126 (Q): -0.830 -0.128 1.535 0.624 -0.098 -0.025 RESID 127 (A): 1.201 -0.331 0.937 0.320 -0.114 -0.249 RESID 128 (V): 1.632 0.146 -0.582 -0.815 0.371 -0.084 RESID 129 (C): -2.171 -0.630 ----- -0.332 4.604 0.508 RESID 130 (T): ----- 0.053 -0.996 0.038 0.938 ----- RESID 131 (R): 3.185 -0.106 -0.026 0.151 -0.197 0.895 RESID 132 (C): 4.263 0.085 1.984 0.999 2.878 0.464 RESID 133 (K): -3.173 0.055 0.314 1.196 -0.260 -0.540 RESID 134 (E): 1.257 0.265 -1.215 0.191 0.609 -0.248 RESID 135 (S): 2.429 -0.211 0.326 1.694 0.329 0.685 RESID 136 (A): 1.961 -0.599 -0.851 0.291 0.227 0.121 RESID 137 (D): -2.898 0.083 0.909 0.795 6.805 -0.237 RESID 138 (F): -3.608 0.099 -0.246 -0.341 1.303 0.585 RESID 139 (W): -3.289 0.041 0.526 -0.378 -0.954 -0.288 RESID 140 (C): 0.503 0.045 1.510 0.298 3.490 -0.186 RESID 141 (F): -0.306 -0.324 0.274 -0.291 0.109 -0.336 RESID 142 (E): 3.474 0.134 1.218 0.851 -0.216 0.253 RESID 143 (C): 4.368 -0.082 0.285 3.008 2.401 1.323 RESID 144 (E): 0.257 -0.935 0.323 -0.338 0.268 -0.605 RESID 145 (Q): 13.795 -0.138 1.237 0.875 1.010 -0.945 RESID 146 (L): 1.037 0.371 1.806 -1.339 -0.200 -0.631 RESID 147 (L): 1.697 1.518 3.443 0.004 0.370 -0.287 RESID 148 (C): 7.723 0.041 -0.992 2.505 1.096 1.023 RESID 149 (A): -1.509 1.354 0.686 0.941 0.108 0.821 RESID 150 (K): 1.819 0.188 2.158 0.228 0.357 -0.120 RESID 151 (C): 6.830 -0.221 1.916 2.184 4.198 1.959 RESID 152 (F): 0.701 0.060 -0.137 -0.778 0.718 0.474 RESID 153 (E): 1.300 -0.269 0.288 -0.165 -0.183 0.235 RESID 154 (A): -0.536 -0.403 -1.624 0.354 -0.653 -0.387 RESID 155 (H): -0.360 -0.348 -2.238 -0.502 -1.484 -0.588 RESID 156 (Q): -1.154 0.056 -0.893 -1.112 1.936 0.286 RESID 157 (W): -1.205 -0.442 1.517 1.929 -1.740 -0.020 RESID 158 (F): -4.976 0.196 1.159 1.994 0.625 -0.627 RESID 159 (L): 3.698 0.112 1.637 0.299 0.709 0.431 RESID 160 (K): 0.957 -0.099 0.055 -0.455 -1.408 -0.066 RESID 161 (H): 3.286 0.471 2.188 -1.774 6.579 0.419 RESID 162 (E): 2.554 0.225 -1.121 -0.741 0.027 0.649 RESID 163 (A): -1.475 0.528 -0.352 0.200 0.904 -0.046 RESID 164 (R): -1.653 0.339 ----- 0.113 -0.698 -0.371 RESID 165 (P): ----- 0.206 1.058 -0.703 -0.330 ----- RESID 166 (L): 0.270 -0.238 0.934 1.700 0.337 0.311 RESID 167 (A): 1.909 -0.051 -0.522 0.746 -0.561 0.725 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 46 Average Difference: -1.200 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 49 Average Difference: 0.019 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 47 Average Difference: -0.501 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 49 Average Difference: -0.352 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.927 ppm Count: 49 Average Difference: -0.615 +/- 1.845 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 46 Average Difference: -0.133 +/- 0.574 ppm