For BMRB entry 18226: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.817 1.728 RESID 2 (E): HA 4.386 4.386 4.112 0.274 RESID 2 (E): C 175.742 175.742 175.958 -0.216 RESID 2 (E): CA 56.363 56.363 56.553 -0.190 RESID 2 (E): CB 29.755 29.755 29.089 0.666 RESID 2 (E): H 8.765 8.765 8.719 0.046 RESID 3 (E): N 122.227 122.227 120.061 2.166 RESID 3 (E): HA 4.333 4.333 4.109 0.224 RESID 3 (E): C 176.636 176.636 177.602 -0.966 RESID 3 (E): CA 56.488 56.488 57.469 -0.981 RESID 3 (E): CB 29.757 29.757 29.927 -0.170 RESID 3 (E): H 8.550 8.550 8.524 0.026 RESID 4 (G): N 110.108 110.108 109.050 1.058 RESID 4 (G): C 174.548 174.548 174.196 0.352 RESID 4 (G): CA 45.475 45.475 44.852 0.623 RESID 4 (G): H 8.453 8.453 8.189 0.264 RESID 5 (G): N 108.466 108.466 106.860 1.606 RESID 5 (G): C 173.790 173.790 173.188 0.602 RESID 5 (G): CA 45.364 45.364 44.905 0.459 RESID 5 (G): H 8.168 8.168 8.072 0.096 RESID 6 (D): N 119.764 119.764 123.371 -3.607 RESID 6 (D): HA 4.583 4.583 4.155 0.428 RESID 6 (D): C 175.811 175.811 174.299 1.512 RESID 6 (D): CA 53.992 53.992 54.153 -0.161 RESID 6 (D): CB 40.257 40.257 41.766 -1.509 RESID 6 (D): H 8.187 8.187 8.331 -0.144 RESID 7 (F): N 119.941 119.941 119.355 0.586 RESID 7 (F): HA 4.566 4.566 4.351 0.215 RESID 7 (F): C 175.636 175.636 174.486 1.150 RESID 7 (F): CA 58.071 58.071 56.968 1.103 RESID 7 (F): CB 39.319 39.319 39.303 0.016 RESID 7 (F): H 8.103 8.103 8.053 0.050 RESID 8 (D): N 120.418 120.418 121.060 -0.642 RESID 8 (D): HA 4.537 4.537 4.826 -0.289 RESID 8 (D): C 175.548 175.548 174.639 0.909 RESID 8 (D): CA 54.373 54.373 54.342 0.031 RESID 8 (D): CB 40.386 40.386 41.874 -1.488 RESID 8 (D): H 8.177 8.177 8.431 -0.254 RESID 9 (N): N 118.260 118.260 118.854 -0.594 RESID 9 (N): HA 4.587 4.587 4.802 -0.215 RESID 9 (N): C 174.782 174.782 173.614 1.168 RESID 9 (N): CA 53.397 53.397 53.603 -0.206 RESID 9 (N): CB 38.762 38.762 39.975 -1.213 RESID 9 (N): H 8.057 8.057 8.147 -0.090 RESID 10 (Y): N 120.145 120.145 119.971 0.174 RESID 10 (Y): HA 4.439 4.439 4.038 0.401 RESID 10 (Y): C 175.520 175.520 174.293 1.227 RESID 10 (Y): CA 58.369 58.369 59.553 -1.185 RESID 10 (Y): CB 38.749 38.749 37.590 1.159 RESID 10 (Y): H 7.951 7.951 8.617 -0.666 RESID 11 (Y): N 121.223 121.223 120.355 0.868 RESID 11 (Y): HA 4.499 4.499 4.477 0.022 RESID 11 (Y): C 175.974 175.974 176.048 -0.074 RESID 11 (Y): CA 58.073 58.073 58.920 -0.847 RESID 11 (Y): CB 38.671 38.671 36.391 2.280 RESID 11 (Y): H 7.971 7.971 8.200 -0.229 RESID 12 (G): N 109.861 109.861 111.680 -1.819 RESID 12 (G): C 173.775 173.775 172.997 0.778 RESID 12 (G): CA 45.380 45.380 45.164 0.216 RESID 12 (G): H 7.769 7.769 7.659 0.110 RESID 13 (A): N 123.378 123.378 122.835 0.543 RESID 13 (A): HA 4.302 4.302 4.228 0.074 RESID 13 (A): C 177.509 177.509 175.910 1.599 RESID 13 (A): CA 52.627 52.627 52.057 0.570 RESID 13 (A): CB 19.444 19.444 19.356 0.088 RESID 13 (A): H 7.975 7.975 7.752 0.223 RESID 14 (D): N 118.494 118.494 119.313 -0.819 RESID 14 (D): HA 4.634 4.634 4.395 0.239 RESID 14 (D): C 175.747 175.747 174.581 1.166 RESID 14 (D): CA 54.002 54.002 54.753 -0.751 RESID 14 (D): CB 40.162 40.162 40.083 0.079 RESID 14 (D): H 8.307 8.307 8.591 -0.284 RESID 15 (N): N 118.834 118.834 114.743 4.091 RESID 15 (N): HA 4.662 4.662 4.445 0.217 RESID 15 (N): C 175.258 175.258 175.406 -0.148 RESID 15 (N): CA 53.515 53.515 53.842 -0.327 RESID 15 (N): CB 38.757 38.757 38.138 0.619 RESID 15 (N): H 8.221 8.221 8.356 -0.135 RESID 16 (Q): N 120.413 120.413 120.123 0.290 RESID 16 (Q): HA 4.355 4.355 4.323 0.032 RESID 16 (Q): C 176.096 176.096 176.104 -0.008 RESID 16 (Q): CA 56.240 56.240 57.160 -0.920 RESID 16 (Q): CB 29.370 29.370 29.277 0.093 RESID 16 (Q): H 8.295 8.295 8.393 -0.098 RESID 17 (S): N 116.692 116.692 113.463 3.229 RESID 17 (S): HA 4.428 4.428 4.616 -0.188 RESID 17 (S): C 174.523 174.523 173.999 0.524 RESID 17 (S): CA 58.683 58.683 58.060 0.623 RESID 17 (S): CB 63.794 63.794 63.836 -0.042 RESID 17 (S): H 8.267 8.267 8.079 0.188 RESID 18 (E): N 122.142 122.142 122.194 -0.052 RESID 18 (E): HA 4.363 4.363 4.068 0.295 RESID 18 (E): C 175.937 175.937 176.818 -0.881 RESID 18 (E): CA 56.305 56.305 59.335 -3.030 RESID 18 (E): CB 29.506 29.506 29.767 -0.261 RESID 18 (E): H 8.330 8.330 8.442 -0.112 RESID 19 (C): N 120.077 120.077 113.982 6.095 RESID 19 (C): HA 4.432 4.432 4.206 0.226 RESID 19 (C): C 174.442 174.442 174.043 0.399 RESID 19 (C): CA 58.613 58.613 60.025 -1.412 RESID 19 (C): CB 27.999 27.999 26.195 1.804 RESID 19 (C): H 8.276 8.276 8.488 -0.212 RESID 20 (E): N 123.369 123.369 117.512 5.857 RESID 20 (E): HA 4.303 4.303 4.539 -0.236 RESID 20 (E): C 175.858 175.858 175.754 0.104 RESID 20 (E): CA 56.457 56.457 56.084 0.373 RESID 20 (E): CB 29.150 29.150 30.631 -1.481 RESID 20 (E): H 8.400 8.400 8.151 0.249 RESID 21 (Y): N 119.980 119.980 120.584 -0.604 RESID 21 (Y): HA 4.544 4.544 4.792 -0.248 RESID 21 (Y): C 175.669 175.669 175.267 0.402 RESID 21 (Y): CA 58.103 58.103 60.168 -2.065 RESID 21 (Y): CB 38.677 38.677 39.544 -0.867 RESID 21 (Y): H 7.991 7.991 8.218 -0.227 RESID 22 (T): N 113.984 113.984 110.782 3.202 RESID 22 (T): HA 4.164 4.164 4.577 -0.413 RESID 22 (T): C 174.259 174.259 174.502 -0.243 RESID 22 (T): CA 62.381 62.381 62.433 -0.052 RESID 22 (T): CB 69.551 69.551 70.028 -0.477 RESID 22 (T): H 7.821 7.821 8.087 -0.266 RESID 23 (D): N 121.930 121.930 122.211 -0.281 RESID 23 (D): HA 4.671 4.671 4.718 -0.047 RESID 23 (D): C 176.164 176.164 177.812 -1.648 RESID 23 (D): CA 53.681 53.681 54.660 -0.979 RESID 23 (D): CB 39.606 39.606 41.428 -1.822 RESID 23 (D): H 8.106 8.106 8.580 -0.474 RESID 24 (W): N 121.947 121.947 121.186 0.761 RESID 24 (W): HA 4.482 4.482 4.486 -0.004 RESID 24 (W): C 176.496 176.496 175.356 1.140 RESID 24 (W): CA 58.238 58.238 59.257 -1.019 RESID 24 (W): CB 29.189 29.189 28.488 0.700 RESID 24 (W): H 7.991 7.991 8.614 -0.623 RESID 25 (K): N 119.673 119.673 115.251 4.422 RESID 25 (K): HA 3.989 3.989 4.102 -0.113 RESID 25 (K): C 176.770 176.770 174.910 1.860 RESID 25 (K): CA 57.467 57.467 54.767 2.700 RESID 25 (K): CB 31.953 31.953 30.898 1.054 RESID 25 (K): H 7.588 7.588 7.254 0.334 RESID 26 (S): N 114.157 114.157 115.754 -1.597 RESID 26 (S): HA 4.462 4.462 4.058 0.404 RESID 26 (S): C 175.126 175.126 174.254 0.872 RESID 26 (S): CA 58.673 58.673 59.499 -0.826 RESID 26 (S): CB 63.801 63.801 61.776 2.025 RESID 26 (S): H 7.823 7.823 7.976 -0.153 RESID 27 (S): N 117.353 117.353 116.709 0.644 RESID 27 (S): HA 4.288 4.288 4.613 -0.325 RESID 27 (S): C 175.598 175.598 173.936 1.662 RESID 27 (S): CA 60.216 60.216 58.592 1.625 RESID 27 (S): CB 63.684 63.684 65.041 -1.357 RESID 27 (S): H 8.178 8.178 8.268 -0.090 RESID 28 (G): N 110.249 110.249 107.071 3.178 RESID 28 (G): C 174.667 174.667 173.357 1.310 RESID 28 (G): CA 46.276 46.276 45.409 0.867 RESID 28 (G): H 8.359 8.359 8.006 0.353 RESID 29 (A): N 121.959 121.959 121.819 0.140 RESID 29 (A): HA 4.328 4.328 4.518 -0.190 RESID 29 (A): C 177.873 177.873 177.062 0.811 RESID 29 (A): CA 53.261 53.261 52.744 0.517 RESID 29 (A): CB 19.637 19.637 19.881 -0.244 RESID 29 (A): H 7.931 7.931 7.843 0.088 RESID 30 (L): N 117.460 117.460 117.600 -0.140 RESID 30 (L): HA 4.208 4.208 4.550 -0.342 RESID 30 (L): CA 57.392 57.392 55.601 1.791 RESID 30 (L): CB 42.605 42.605 42.139 0.466 RESID 30 (L): H 7.924 7.924 7.947 -0.024 RESID 31 (I): N 117.379 117.379 118.080 -0.701 RESID 31 (I): HA 3.923 3.923 4.424 -0.501 RESID 31 (I): CA 66.011 66.011 62.566 3.445 RESID 31 (I): CB 35.223 35.223 35.080 0.144 RESID 31 (I): H 8.100 8.100 7.848 0.252 RESID 32 (P): HA 4.318 4.318 4.584 -0.266 RESID 32 (P): C 178.706 178.706 175.750 2.956 RESID 32 (P): CA 66.031 66.031 63.429 2.602 RESID 32 (P): CB 31.267 31.267 30.367 0.900 RESID 33 (A): N 119.040 119.040 120.830 -1.790 RESID 33 (A): HA 4.195 4.195 4.509 -0.314 RESID 33 (A): C 179.052 179.052 177.037 2.015 RESID 33 (A): CA 55.393 55.393 52.269 3.124 RESID 33 (A): CB 18.531 18.531 20.040 -1.509 RESID 33 (A): H 7.462 7.462 8.250 -0.788 RESID 34 (I): N 118.037 118.037 114.011 4.026 RESID 34 (I): HA 3.722 3.722 4.321 -0.599 RESID 34 (I): C 177.827 177.827 176.965 0.862 RESID 34 (I): CA 65.023 65.023 62.043 2.980 RESID 34 (I): CB 37.341 37.341 39.522 -2.181 RESID 34 (I): H 8.176 8.176 7.446 0.730 RESID 35 (Y): N 118.783 118.783 120.528 -1.745 RESID 35 (Y): HA 4.145 4.145 4.328 -0.183 RESID 35 (Y): C 178.062 178.062 176.353 1.709 RESID 35 (Y): CA 61.548 61.548 61.204 0.344 RESID 35 (Y): CB 37.742 37.742 38.262 -0.520 RESID 35 (Y): H 8.306 8.306 7.705 0.601 RESID 36 (M): N 118.068 118.068 117.674 0.394 RESID 36 (M): HA 4.317 4.317 4.666 -0.349 RESID 36 (M): C 178.183 178.183 177.794 0.389 RESID 36 (M): CA 58.533 58.533 57.074 1.459 RESID 36 (M): CB 32.288 32.288 32.825 -0.537 RESID 36 (M): H 8.090 8.090 7.821 0.269 RESID 37 (L): N 120.316 120.316 115.433 4.883 RESID 37 (L): HA 4.115 4.115 4.348 -0.233 RESID 37 (L): C 178.353 178.353 176.836 1.517 RESID 37 (L): CA 58.330 58.330 56.840 1.490 RESID 37 (L): CB 41.914 41.914 40.640 1.274 RESID 37 (L): H 8.106 8.106 8.152 -0.046 RESID 38 (V): N 118.385 118.385 117.961 0.424 RESID 38 (V): HA 3.529 3.529 3.933 -0.404 RESID 38 (V): C 178.216 178.216 177.066 1.150 RESID 38 (V): CA 67.042 67.042 63.637 3.405 RESID 38 (V): CB 31.625 31.625 32.598 -0.973 RESID 38 (V): H 8.305 8.305 7.284 1.021 RESID 39 (F): N 120.216 120.216 121.790 -1.574 RESID 39 (F): HA 4.261 4.261 4.128 0.133 RESID 39 (F): C 178.597 178.597 175.924 2.673 RESID 39 (F): CA 61.320 61.320 62.094 -0.774 RESID 39 (F): CB 38.889 38.889 39.608 -0.719 RESID 39 (F): H 8.196 8.196 8.055 0.141 RESID 40 (L): N 120.772 120.772 116.613 4.159 RESID 40 (L): HA 4.050 4.050 4.362 -0.312 RESID 40 (L): C 179.666 179.666 175.798 3.868 RESID 40 (L): CA 57.906 57.906 54.508 3.398 RESID 40 (L): CB 42.340 42.340 41.037 1.303 RESID 40 (L): H 8.452 8.452 7.588 0.865 RESID 41 (L): N 119.185 119.185 120.603 -1.418 RESID 41 (L): HA 4.099 4.099 4.583 -0.484 RESID 41 (L): C 178.878 178.878 176.738 2.140 RESID 41 (L): CA 57.386 57.386 56.291 1.095 RESID 41 (L): CB 41.855 41.855 43.725 -1.870 RESID 41 (L): H 8.435 8.435 7.953 0.482 RESID 42 (G): N 105.718 105.718 107.811 -2.093 RESID 42 (G): C 174.908 174.908 174.382 0.526 RESID 42 (G): CA 46.642 46.642 46.788 -0.146 RESID 42 (G): H 8.208 8.208 8.186 0.022 RESID 43 (T): N 111.959 111.959 112.936 -0.977 RESID 43 (T): HA 4.348 4.348 4.203 0.145 RESID 43 (T): C 175.665 175.665 174.365 1.300 RESID 43 (T): CA 63.097 63.097 62.851 0.246 RESID 43 (T): CB 69.867 69.867 69.121 0.746 RESID 43 (T): H 7.789 7.789 7.495 0.294 RESID 44 (T): N 113.271 113.271 116.003 -2.732 RESID 44 (T): HA 4.308 4.308 3.863 0.445 RESID 44 (T): C 175.754 175.754 175.601 0.153 RESID 44 (T): CA 63.194 63.194 63.735 -0.541 RESID 44 (T): CB 70.171 70.171 68.064 2.107 RESID 44 (T): H 7.833 7.833 7.898 -0.065 RESID 45 (G): N 109.879 109.879 108.369 1.510 RESID 45 (G): C 175.221 175.221 175.081 0.140 RESID 45 (G): CA 46.539 46.539 45.009 1.530 RESID 45 (G): H 8.259 8.259 8.160 0.099 RESID 46 (N): N 117.998 117.998 118.406 -0.408 RESID 46 (N): HA 4.612 4.612 4.862 -0.250 RESID 46 (N): C 176.215 176.215 176.084 0.131 RESID 46 (N): CA 54.840 54.840 53.839 1.001 RESID 46 (N): CB 38.566 38.566 39.321 -0.755 RESID 46 (N): H 8.235 8.235 8.596 -0.361 RESID 47 (G): N 106.990 106.990 107.848 -0.858 RESID 47 (G): C 174.659 174.659 174.423 0.236 RESID 47 (G): CA 46.979 46.979 45.943 1.036 RESID 47 (G): H 8.425 8.425 7.597 0.828 RESID 48 (L): N 120.699 120.699 116.160 4.539 RESID 48 (L): HA 4.300 4.300 4.785 -0.485 RESID 48 (L): C 179.482 179.482 176.889 2.593 RESID 48 (L): CA 57.445 57.445 55.349 2.096 RESID 48 (L): CB 41.566 41.566 41.925 -0.359 RESID 48 (L): H 7.956 7.956 7.758 0.198 RESID 49 (V): N 120.101 120.101 117.231 2.870 RESID 49 (V): HA 3.879 3.879 4.262 -0.383 RESID 49 (V): C 177.535 177.535 175.900 1.635 RESID 49 (V): CA 65.862 65.862 63.532 2.330 RESID 49 (V): CB 31.779 31.779 33.824 -2.045 RESID 49 (V): H 7.919 7.919 7.485 0.434 RESID 50 (L): N 119.268 119.268 120.527 -1.259 RESID 50 (L): HA 4.043 4.043 4.529 -0.486 RESID 50 (L): CA 57.845 57.845 57.323 0.522 RESID 50 (L): CB 41.877 41.877 43.777 -1.900 RESID 50 (L): H 7.731 7.731 7.532 0.199 RESID 51 (W): N 118.033 118.033 121.052 -3.019 RESID 51 (W): HA 4.592 4.592 4.200 0.392 RESID 51 (W): C 177.302 177.302 178.047 -0.745 RESID 51 (W): CA 59.789 59.789 60.428 -0.639 RESID 51 (W): CB 30.207 30.207 28.062 2.145 RESID 51 (W): H 8.070 8.070 8.044 0.026 RESID 52 (T): N 113.014 113.014 116.849 -3.835 RESID 52 (T): HA 3.746 3.746 3.291 0.455 RESID 52 (T): C 176.361 176.361 176.211 0.150 RESID 52 (T): CA 66.443 66.443 65.291 1.152 RESID 52 (T): CB 69.017 69.017 68.138 0.879 RESID 52 (T): H 8.101 8.101 7.819 0.282 RESID 53 (V): N 120.231 120.231 120.504 -0.273 RESID 53 (V): HA 3.678 3.678 3.581 0.097 RESID 53 (V): C 177.482 177.482 177.720 -0.238 RESID 53 (V): CA 66.158 66.158 65.875 0.283 RESID 53 (V): CB 31.767 31.767 30.919 0.848 RESID 53 (V): H 7.905 7.905 8.487 -0.582 RESID 54 (F): N 118.609 118.609 117.572 1.037 RESID 54 (F): HA 4.233 4.233 4.221 0.012 RESID 54 (F): CA 60.666 60.666 59.097 1.569 RESID 54 (F): CB 39.258 39.258 38.589 0.669 RESID 54 (F): H 8.025 8.025 7.462 0.563 RESID 55 (R): N 117.305 117.305 118.869 -1.564 RESID 55 (R): HA 3.808 3.808 3.986 -0.178 RESID 55 (R): CA 57.710 57.710 56.664 1.046 RESID 55 (R): CB 29.663 29.663 31.347 -1.684 RESID 55 (R): H 8.025 8.025 8.359 -0.334 RESID 56 (K): N 118.321 118.321 120.317 -1.996 RESID 56 (K): HA 4.170 4.170 3.635 0.535 RESID 56 (K): CA 57.440 57.440 58.576 -1.136 RESID 56 (K): CB 32.929 32.929 31.648 1.280 RESID 56 (K): H 7.717 7.717 8.278 -0.561 RESID 57 (K): N 118.349 118.349 117.568 0.781 RESID 57 (K): HA 4.289 4.289 3.943 0.346 RESID 57 (K): C 176.891 176.891 177.230 -0.339 RESID 57 (K): CA 56.373 56.373 57.746 -1.373 RESID 57 (K): CB 32.864 32.864 32.498 0.366 RESID 57 (K): H 7.872 7.872 7.513 0.359 RESID 58 (G): N 107.442 107.442 105.280 2.162 RESID 58 (G): C 173.263 173.263 173.186 0.077 RESID 58 (G): CA 45.557 45.557 44.566 0.990 RESID 58 (G): H 8.060 8.060 7.416 0.644 RESID 59 (H): N 116.928 116.928 121.262 -4.334 RESID 59 (H): HA 4.668 4.668 4.028 0.640 RESID 59 (H): C 173.935 173.935 175.964 -2.029 RESID 59 (H): CA 55.085 55.085 59.170 -4.085 RESID 59 (H): CB 29.223 29.223 29.969 -0.746 RESID 59 (H): H 8.076 8.076 8.460 -0.384 RESID 60 (H): N 119.187 119.187 117.587 1.600 RESID 60 (H): HA 4.671 4.671 4.552 0.119 RESID 60 (H): C 173.926 173.926 175.328 -1.402 RESID 60 (H): CA 55.429 55.429 56.711 -1.282 RESID 60 (H): CB 29.157 29.157 30.284 -1.127 RESID 60 (H): H 8.547 8.547 7.766 0.781 RESID 61 (H): N 120.017 120.017 120.204 -0.187 RESID 61 (H): HA 4.667 4.667 4.919 -0.252 RESID 61 (H): C 173.994 173.994 174.867 -0.873 RESID 61 (H): CA 55.433 55.433 55.871 -0.438 RESID 61 (H): CB 29.201 29.201 31.019 -1.818 RESID 61 (H): H 8.662 8.662 8.357 0.305 RESID 62 (H): N 120.463 120.463 125.826 -5.363 RESID 62 (H): HA 4.657 4.657 4.722 -0.065 RESID 62 (H): C 173.939 173.939 175.445 -1.506 RESID 62 (H): CA 55.376 55.376 55.634 -0.258 RESID 62 (H): CB 29.291 29.291 30.306 -1.015 RESID 62 (H): H 8.729 8.729 8.609 0.120 RESID 63 (H): N 120.370 120.370 120.012 0.358 RESID 63 (H): HA 4.658 4.658 4.295 0.363 RESID 63 (H): C 173.564 173.564 174.634 -1.070 RESID 63 (H): CA 55.608 55.608 56.027 -0.419 RESID 63 (H): CB 29.365 29.365 28.360 1.005 RESID 63 (H): H 8.619 8.619 8.859 -0.240 N HA C CA CB H RESID 3 (E): 2.166 0.224 -0.966 -0.981 -0.170 0.026 RESID 4 (G): 1.058 ----- 0.352 0.623 ----- 0.264 RESID 5 (G): 1.606 ----- 0.602 0.459 ----- 0.096 RESID 6 (D): -3.607 0.428 1.512 -0.161 -1.509 -0.144 RESID 7 (F): 0.586 0.215 1.150 1.103 0.016 0.050 RESID 8 (D): -0.642 -0.289 0.909 0.031 -1.488 -0.254 RESID 9 (N): -0.594 -0.215 1.168 -0.206 -1.213 -0.090 RESID 10 (Y): 0.174 0.401 1.227 -1.185 1.159 -0.666 RESID 11 (Y): 0.868 0.022 -0.074 -0.847 2.280 -0.229 RESID 12 (G): -1.819 ----- 0.778 0.216 ----- 0.110 RESID 13 (A): 0.543 0.074 1.599 0.570 0.088 0.223 RESID 14 (D): -0.819 0.239 1.166 -0.751 0.079 -0.284 RESID 15 (N): 4.091 0.217 -0.148 -0.327 0.619 -0.135 RESID 16 (Q): 0.290 0.032 -0.008 -0.920 0.093 -0.098 RESID 17 (S): 3.229 -0.188 0.524 0.623 -0.042 0.188 RESID 18 (E): -0.052 0.295 -0.881 -3.030 -0.261 -0.112 RESID 19 (C): 6.095 0.226 0.399 -1.412 1.804 -0.212 RESID 20 (E): 5.857 -0.236 0.104 0.373 -1.481 0.249 RESID 21 (Y): -0.604 -0.248 0.402 -2.065 -0.867 -0.227 RESID 22 (T): 3.202 -0.413 -0.243 -0.052 -0.477 -0.266 RESID 23 (D): -0.281 -0.047 -1.648 -0.979 -1.822 -0.474 RESID 24 (W): 0.761 -0.004 1.140 -1.019 0.700 -0.623 RESID 25 (K): 4.422 -0.113 1.860 2.700 1.054 0.334 RESID 26 (S): -1.597 0.404 0.872 -0.826 2.025 -0.153 RESID 27 (S): 0.644 -0.325 1.662 1.625 -1.357 -0.090 RESID 28 (G): 3.178 ----- 1.310 0.867 ----- 0.353 RESID 29 (A): 0.140 -0.190 0.811 0.517 -0.244 0.088 RESID 30 (L): -0.140 -0.342 ----- 1.791 0.466 -0.024 RESID 31 (I): -0.701 -0.501 ----- 3.445 0.144 0.252 RESID 32 (P): ----- -0.266 2.956 2.602 0.900 ----- RESID 33 (A): -1.790 -0.314 2.015 3.124 -1.509 -0.788 RESID 34 (I): 4.026 -0.599 0.862 2.980 -2.181 0.730 RESID 35 (Y): -1.745 -0.183 1.709 0.344 -0.520 0.601 RESID 36 (M): 0.394 -0.349 0.389 1.459 -0.537 0.269 RESID 37 (L): 4.883 -0.233 1.517 1.490 1.274 -0.046 RESID 38 (V): 0.424 -0.404 1.150 3.405 -0.973 1.021 RESID 39 (F): -1.574 0.133 2.673 -0.774 -0.719 0.141 RESID 40 (L): 4.159 -0.312 3.868 3.398 1.303 0.865 RESID 41 (L): -1.418 -0.484 2.140 1.095 -1.870 0.482 RESID 42 (G): -2.093 ----- 0.526 -0.146 ----- 0.022 RESID 43 (T): -0.977 0.145 1.300 0.246 0.746 0.294 RESID 44 (T): -2.732 0.445 0.153 -0.541 2.107 -0.065 RESID 45 (G): 1.510 ----- 0.140 1.530 ----- 0.099 RESID 46 (N): -0.408 -0.250 0.131 1.001 -0.755 -0.361 RESID 47 (G): -0.858 ----- 0.236 1.036 ----- 0.828 RESID 48 (L): 4.539 -0.485 2.593 2.096 -0.359 0.198 RESID 49 (V): 2.870 -0.383 1.635 2.330 -2.045 0.434 RESID 50 (L): -1.259 -0.486 ----- 0.522 -1.900 0.199 RESID 51 (W): -3.019 0.392 -0.745 -0.639 2.145 0.026 RESID 52 (T): -3.835 0.455 0.150 1.152 0.879 0.282 RESID 53 (V): -0.273 0.097 -0.238 0.283 0.848 -0.582 RESID 54 (F): 1.037 0.012 ----- 1.569 0.669 0.563 RESID 55 (R): -1.564 -0.178 ----- 1.046 -1.684 -0.334 RESID 56 (K): -1.996 0.535 ----- -1.136 1.280 -0.561 RESID 57 (K): 0.781 0.346 -0.339 -1.373 0.366 0.359 RESID 58 (G): 2.162 ----- 0.077 0.990 ----- 0.644 RESID 59 (H): -4.334 0.640 -2.029 -4.085 -0.746 -0.384 RESID 60 (H): 1.600 0.119 -1.402 -1.282 -1.127 0.781 RESID 61 (H): -0.187 -0.252 -0.873 -0.438 -1.818 0.305 RESID 62 (H): -5.363 -0.065 -1.506 -0.258 -1.015 0.120 RESID 63 (H): 0.358 0.363 -1.070 -0.419 1.005 -0.240 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 61 Average Difference: -0.379 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 65 Average Difference: 0.015 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 56 Average Difference: -0.596 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 62 Average Difference: -0.365 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 54 Average Difference: 0.111 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 61 Average Difference: -0.067 +/- 0.393 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.751 2.794 RESID 2 (E): HA 4.386 4.386 4.569 -0.183 RESID 2 (E): C 175.742 175.742 175.997 -0.255 RESID 2 (E): CA 56.363 56.363 56.289 0.074 RESID 2 (E): CB 29.755 29.755 30.506 -0.751 RESID 2 (E): H 8.765 8.765 8.889 -0.124 RESID 3 (E): N 122.227 122.227 118.346 3.881 RESID 3 (E): HA 4.333 4.333 4.511 -0.178 RESID 3 (E): C 176.636 176.636 175.591 1.045 RESID 3 (E): CA 56.488 56.488 56.655 -0.167 RESID 3 (E): CB 29.757 29.757 31.395 -1.638 RESID 3 (E): H 8.550 8.550 8.734 -0.184 RESID 4 (G): N 110.108 110.108 111.870 -1.762 RESID 4 (G): C 174.548 174.548 173.475 1.073 RESID 4 (G): CA 45.475 45.475 44.754 0.721 RESID 4 (G): H 8.453 8.453 8.237 0.216 RESID 5 (G): N 108.466 108.466 108.406 0.060 RESID 5 (G): C 173.790 173.790 173.062 0.728 RESID 5 (G): CA 45.364 45.364 44.180 1.184 RESID 5 (G): H 8.168 8.168 8.094 0.074 RESID 6 (D): N 119.764 119.764 121.538 -1.774 RESID 6 (D): HA 4.583 4.583 4.372 0.211 RESID 6 (D): C 175.811 175.811 175.754 0.057 RESID 6 (D): CA 53.992 53.992 53.908 0.084 RESID 6 (D): CB 40.257 40.257 41.065 -0.808 RESID 6 (D): H 8.187 8.187 7.505 0.682 RESID 7 (F): N 119.941 119.941 117.648 2.293 RESID 7 (F): HA 4.566 4.566 3.938 0.628 RESID 7 (F): C 175.636 175.636 174.392 1.244 RESID 7 (F): CA 58.071 58.071 58.547 -0.476 RESID 7 (F): CB 39.319 39.319 36.104 3.215 RESID 7 (F): H 8.103 8.103 7.620 0.483 RESID 8 (D): N 120.418 120.418 119.575 0.843 RESID 8 (D): HA 4.537 4.537 4.900 -0.363 RESID 8 (D): C 175.548 175.548 175.014 0.534 RESID 8 (D): CA 54.373 54.373 54.202 0.171 RESID 8 (D): CB 40.386 40.386 42.441 -2.055 RESID 8 (D): H 8.177 8.177 8.392 -0.215 RESID 9 (N): N 118.260 118.260 118.675 -0.415 RESID 9 (N): HA 4.587 4.587 4.816 -0.229 RESID 9 (N): C 174.782 174.782 173.793 0.989 RESID 9 (N): CA 53.397 53.397 53.064 0.333 RESID 9 (N): CB 38.762 38.762 40.207 -1.445 RESID 9 (N): H 8.057 8.057 8.273 -0.216 RESID 10 (Y): N 120.145 120.145 118.122 2.023 RESID 10 (Y): HA 4.439 4.439 4.243 0.196 RESID 10 (Y): C 175.520 175.520 174.150 1.370 RESID 10 (Y): CA 58.369 58.369 59.542 -1.173 RESID 10 (Y): CB 38.749 38.749 37.435 1.313 RESID 10 (Y): H 7.951 7.951 8.697 -0.746 RESID 11 (Y): N 121.223 121.223 120.004 1.219 RESID 11 (Y): HA 4.499 4.499 4.539 -0.040 RESID 11 (Y): C 175.974 175.974 175.947 0.027 RESID 11 (Y): CA 58.073 58.073 58.205 -0.131 RESID 11 (Y): CB 38.671 38.671 36.893 1.778 RESID 11 (Y): H 7.971 7.971 7.949 0.022 RESID 12 (G): N 109.861 109.861 111.125 -1.264 RESID 12 (G): C 173.775 173.775 173.307 0.468 RESID 12 (G): CA 45.380 45.380 45.535 -0.155 RESID 12 (G): H 7.769 7.769 7.818 -0.049 RESID 13 (A): N 123.378 123.378 122.463 0.915 RESID 13 (A): HA 4.302 4.302 4.133 0.169 RESID 13 (A): C 177.509 177.509 175.803 1.706 RESID 13 (A): CA 52.627 52.627 52.483 0.144 RESID 13 (A): CB 19.444 19.444 18.811 0.633 RESID 13 (A): H 7.975 7.975 7.534 0.441 RESID 14 (D): N 118.494 118.494 117.087 1.407 RESID 14 (D): HA 4.634 4.634 4.284 0.350 RESID 14 (D): C 175.747 175.747 175.784 -0.037 RESID 14 (D): CA 54.002 54.002 54.817 -0.815 RESID 14 (D): CB 40.162 40.162 39.836 0.326 RESID 14 (D): H 8.307 8.307 8.376 -0.069 RESID 15 (N): N 118.834 118.834 115.812 3.022 RESID 15 (N): HA 4.662 4.662 4.464 0.198 RESID 15 (N): C 175.258 175.258 176.127 -0.869 RESID 15 (N): CA 53.515 53.515 54.542 -1.027 RESID 15 (N): CB 38.757 38.757 38.338 0.419 RESID 15 (N): H 8.221 8.221 8.358 -0.137 RESID 16 (Q): N 120.413 120.413 118.831 1.582 RESID 16 (Q): HA 4.355 4.355 4.373 -0.018 RESID 16 (Q): C 176.096 176.096 175.237 0.859 RESID 16 (Q): CA 56.240 56.240 56.300 -0.060 RESID 16 (Q): CB 29.370 29.370 26.593 2.777 RESID 16 (Q): H 8.295 8.295 8.448 -0.153 RESID 17 (S): N 116.692 116.692 115.463 1.229 RESID 17 (S): HA 4.428 4.428 4.567 -0.139 RESID 17 (S): C 174.523 174.523 175.027 -0.504 RESID 17 (S): CA 58.683 58.683 58.197 0.486 RESID 17 (S): CB 63.794 63.794 64.883 -1.089 RESID 17 (S): H 8.267 8.267 8.133 0.134 RESID 18 (E): N 122.142 122.142 122.210 -0.068 RESID 18 (E): HA 4.363 4.363 4.018 0.345 RESID 18 (E): C 175.937 175.937 175.200 0.737 RESID 18 (E): CA 56.305 56.305 57.889 -1.584 RESID 18 (E): CB 29.506 29.506 30.074 -0.568 RESID 18 (E): H 8.330 8.330 8.521 -0.191 RESID 19 (C): N 120.077 120.077 115.811 4.266 RESID 19 (C): HA 4.432 4.432 4.357 0.075 RESID 19 (C): C 174.442 174.442 175.410 -0.968 RESID 19 (C): CA 58.613 58.613 59.804 -1.191 RESID 19 (C): CB 27.999 27.999 27.102 0.897 RESID 19 (C): H 8.276 8.276 8.342 -0.066 RESID 20 (E): N 123.369 123.369 118.664 4.705 RESID 20 (E): HA 4.303 4.303 3.088 1.215 RESID 20 (E): C 175.858 175.858 177.186 -1.328 RESID 20 (E): CA 56.457 56.457 58.619 -2.162 RESID 20 (E): CB 29.150 29.150 29.252 -0.102 RESID 20 (E): H 8.400 8.400 8.524 -0.124 RESID 21 (Y): N 119.980 119.980 117.972 2.008 RESID 21 (Y): HA 4.544 4.544 4.248 0.296 RESID 21 (Y): C 175.669 175.669 177.091 -1.422 RESID 21 (Y): CA 58.103 58.103 61.106 -3.003 RESID 21 (Y): CB 38.677 38.677 38.854 -0.177 RESID 21 (Y): H 7.991 7.991 8.085 -0.094 RESID 22 (T): N 113.984 113.984 107.844 6.140 RESID 22 (T): HA 4.164 4.164 4.669 -0.505 RESID 22 (T): C 174.259 174.259 172.957 1.302 RESID 22 (T): CA 62.381 62.381 62.199 0.182 RESID 22 (T): CB 69.551 69.551 69.391 0.160 RESID 22 (T): H 7.821 7.821 8.246 -0.425 RESID 23 (D): N 121.930 121.930 121.730 0.200 RESID 23 (D): HA 4.671 4.671 5.044 -0.373 RESID 23 (D): C 176.164 176.164 175.769 0.395 RESID 23 (D): CA 53.681 53.681 54.716 -1.035 RESID 23 (D): CB 39.606 39.606 42.656 -3.050 RESID 23 (D): H 8.106 8.106 8.063 0.043 RESID 24 (W): N 121.947 121.947 118.997 2.950 RESID 24 (W): HA 4.482 4.482 5.009 -0.527 RESID 24 (W): C 176.496 176.496 174.993 1.503 RESID 24 (W): CA 58.238 58.238 56.978 1.260 RESID 24 (W): CB 29.189 29.189 29.329 -0.140 RESID 24 (W): H 7.991 7.991 7.771 0.220 RESID 25 (K): N 119.673 119.673 115.417 4.256 RESID 25 (K): HA 3.989 3.989 4.193 -0.204 RESID 25 (K): C 176.770 176.770 175.180 1.590 RESID 25 (K): CA 57.467 57.467 55.790 1.677 RESID 25 (K): CB 31.953 31.953 31.306 0.647 RESID 25 (K): H 7.588 7.588 7.239 0.349 RESID 26 (S): N 114.157 114.157 115.108 -0.951 RESID 26 (S): HA 4.462 4.462 4.473 -0.011 RESID 26 (S): C 175.126 175.126 174.921 0.205 RESID 26 (S): CA 58.673 58.673 58.184 0.489 RESID 26 (S): CB 63.801 63.801 63.703 0.098 RESID 26 (S): H 7.823 7.823 7.682 0.141 RESID 27 (S): N 117.353 117.353 119.906 -2.553 RESID 27 (S): HA 4.288 4.288 4.432 -0.144 RESID 27 (S): C 175.598 175.598 174.345 1.253 RESID 27 (S): CA 60.216 60.216 59.495 0.722 RESID 27 (S): CB 63.684 63.684 62.156 1.528 RESID 27 (S): H 8.178 8.178 8.514 -0.336 RESID 28 (G): N 110.249 110.249 107.573 2.676 RESID 28 (G): C 174.667 174.667 172.777 1.890 RESID 28 (G): CA 46.276 46.276 45.985 0.291 RESID 28 (G): H 8.359 8.359 8.153 0.206 RESID 29 (A): N 121.959 121.959 121.788 0.171 RESID 29 (A): HA 4.328 4.328 4.674 -0.346 RESID 29 (A): C 177.873 177.873 176.332 1.541 RESID 29 (A): CA 53.261 53.261 53.293 -0.032 RESID 29 (A): CB 19.637 19.637 20.090 -0.453 RESID 29 (A): H 7.931 7.931 7.675 0.256 RESID 30 (L): N 117.460 117.460 113.866 3.594 RESID 30 (L): HA 4.208 4.208 4.554 -0.346 RESID 30 (L): CA 57.392 57.392 55.803 1.589 RESID 30 (L): CB 42.605 42.605 42.800 -0.195 RESID 30 (L): H 7.924 7.924 7.753 0.171 RESID 31 (I): N 117.379 117.379 120.071 -2.692 RESID 31 (I): HA 3.923 3.923 4.333 -0.410 RESID 31 (I): CA 66.011 66.011 62.340 3.671 RESID 31 (I): CB 35.223 35.223 35.093 0.130 RESID 31 (I): H 8.100 8.100 8.288 -0.188 RESID 32 (P): HA 4.318 4.318 4.612 -0.294 RESID 32 (P): C 178.706 178.706 176.368 2.338 RESID 32 (P): CA 66.031 66.031 63.352 2.679 RESID 32 (P): CB 31.267 31.267 30.816 0.451 RESID 33 (A): N 119.040 119.040 119.849 -0.809 RESID 33 (A): HA 4.195 4.195 4.415 -0.220 RESID 33 (A): C 179.052 179.052 177.432 1.620 RESID 33 (A): CA 55.393 55.393 52.958 2.435 RESID 33 (A): CB 18.531 18.531 19.271 -0.740 RESID 33 (A): H 7.462 7.462 8.028 -0.566 RESID 34 (I): N 118.037 118.037 112.791 5.246 RESID 34 (I): HA 3.722 3.722 4.265 -0.543 RESID 34 (I): C 177.827 177.827 176.566 1.261 RESID 34 (I): CA 65.023 65.023 61.851 3.172 RESID 34 (I): CB 37.341 37.341 39.807 -2.466 RESID 34 (I): H 8.176 8.176 7.364 0.812 RESID 35 (Y): N 118.783 118.783 120.310 -1.527 RESID 35 (Y): HA 4.145 4.145 4.559 -0.414 RESID 35 (Y): C 178.062 178.062 175.941 2.121 RESID 35 (Y): CA 61.548 61.548 59.989 1.559 RESID 35 (Y): CB 37.742 37.742 37.961 -0.219 RESID 35 (Y): H 8.306 8.306 7.957 0.349 RESID 36 (M): N 118.068 118.068 117.799 0.269 RESID 36 (M): HA 4.317 4.317 4.542 -0.225 RESID 36 (M): C 178.183 178.183 176.398 1.785 RESID 36 (M): CA 58.533 58.533 56.357 2.176 RESID 36 (M): CB 32.288 32.288 32.818 -0.530 RESID 36 (M): H 8.090 8.090 8.022 0.068 RESID 37 (L): N 120.316 120.316 121.361 -1.045 RESID 37 (L): HA 4.115 4.115 4.213 -0.098 RESID 37 (L): C 178.353 178.353 177.251 1.102 RESID 37 (L): CA 58.330 58.330 56.834 1.496 RESID 37 (L): CB 41.914 41.914 41.203 0.711 RESID 37 (L): H 8.106 8.106 8.081 0.025 RESID 38 (V): N 118.385 118.385 116.239 2.146 RESID 38 (V): HA 3.529 3.529 4.025 -0.496 RESID 38 (V): C 178.216 178.216 176.770 1.446 RESID 38 (V): CA 67.042 67.042 63.050 3.992 RESID 38 (V): CB 31.625 31.625 32.855 -1.230 RESID 38 (V): H 8.305 8.305 7.286 1.019 RESID 39 (F): N 120.216 120.216 122.622 -2.406 RESID 39 (F): HA 4.261 4.261 4.323 -0.062 RESID 39 (F): C 178.597 178.597 174.799 3.798 RESID 39 (F): CA 61.320 61.320 60.015 1.305 RESID 39 (F): CB 38.889 38.889 38.785 0.104 RESID 39 (F): H 8.196 8.196 8.314 -0.118 RESID 40 (L): N 120.772 120.772 113.137 7.635 RESID 40 (L): HA 4.050 4.050 4.444 -0.394 RESID 40 (L): C 179.666 179.666 175.060 4.606 RESID 40 (L): CA 57.906 57.906 55.303 2.603 RESID 40 (L): CB 42.340 42.340 41.374 0.966 RESID 40 (L): H 8.452 8.452 7.468 0.984 RESID 41 (L): N 119.185 119.185 118.795 0.390 RESID 41 (L): HA 4.099 4.099 4.585 -0.486 RESID 41 (L): C 178.878 178.878 177.194 1.684 RESID 41 (L): CA 57.386 57.386 55.213 2.173 RESID 41 (L): CB 41.855 41.855 43.940 -2.085 RESID 41 (L): H 8.435 8.435 7.352 1.083 RESID 42 (G): N 105.718 105.718 105.569 0.149 RESID 42 (G): C 174.908 174.908 174.100 0.808 RESID 42 (G): CA 46.642 46.642 45.386 1.256 RESID 42 (G): H 8.208 8.208 7.739 0.469 RESID 43 (T): N 111.959 111.959 112.962 -1.003 RESID 43 (T): HA 4.348 4.348 4.320 0.028 RESID 43 (T): C 175.665 175.665 175.463 0.202 RESID 43 (T): CA 63.097 63.097 63.017 0.080 RESID 43 (T): CB 69.867 69.867 69.103 0.764 RESID 43 (T): H 7.789 7.789 7.609 0.180 RESID 44 (T): N 113.271 113.271 118.222 -4.951 RESID 44 (T): HA 4.308 4.308 4.212 0.096 RESID 44 (T): C 175.754 175.754 175.636 0.118 RESID 44 (T): CA 63.194 63.194 62.349 0.845 RESID 44 (T): CB 70.171 70.171 67.952 2.219 RESID 44 (T): H 7.833 7.833 8.294 -0.461 RESID 45 (G): N 109.879 109.879 110.301 -0.422 RESID 45 (G): C 175.221 175.221 174.355 0.866 RESID 45 (G): CA 46.539 46.539 45.302 1.237 RESID 45 (G): H 8.259 8.259 8.388 -0.129 RESID 46 (N): N 117.998 117.998 116.465 1.533 RESID 46 (N): HA 4.612 4.612 4.787 -0.175 RESID 46 (N): C 176.215 176.215 175.930 0.285 RESID 46 (N): CA 54.840 54.840 52.873 1.968 RESID 46 (N): CB 38.566 38.566 39.647 -1.081 RESID 46 (N): H 8.235 8.235 8.380 -0.145 RESID 47 (G): N 106.990 106.990 109.068 -2.078 RESID 47 (G): C 174.659 174.659 174.670 -0.011 RESID 47 (G): CA 46.979 46.979 45.828 1.151 RESID 47 (G): H 8.425 8.425 8.314 0.111 RESID 48 (L): N 120.699 120.699 119.616 1.083 RESID 48 (L): HA 4.300 4.300 4.748 -0.448 RESID 48 (L): C 179.482 179.482 176.379 3.103 RESID 48 (L): CA 57.445 57.445 55.599 1.846 RESID 48 (L): CB 41.566 41.566 42.373 -0.807 RESID 48 (L): H 7.956 7.956 7.998 -0.042 RESID 49 (V): N 120.101 120.101 117.586 2.515 RESID 49 (V): HA 3.879 3.879 4.066 -0.187 RESID 49 (V): C 177.535 177.535 176.180 1.355 RESID 49 (V): CA 65.862 65.862 63.231 2.631 RESID 49 (V): CB 31.779 31.779 34.010 -2.231 RESID 49 (V): H 7.919 7.919 7.935 -0.016 RESID 50 (L): N 119.268 119.268 121.238 -1.970 RESID 50 (L): HA 4.043 4.043 4.485 -0.442 RESID 50 (L): CA 57.845 57.845 57.144 0.701 RESID 50 (L): CB 41.877 41.877 42.628 -0.751 RESID 50 (L): H 7.731 7.731 7.807 -0.076 RESID 51 (W): N 118.033 118.033 121.243 -3.210 RESID 51 (W): HA 4.592 4.592 4.298 0.294 RESID 51 (W): C 177.302 177.302 178.460 -1.158 RESID 51 (W): CA 59.789 59.789 60.443 -0.654 RESID 51 (W): CB 30.207 30.207 29.299 0.908 RESID 51 (W): H 8.070 8.070 7.840 0.230 RESID 52 (T): N 113.014 113.014 115.941 -2.927 RESID 52 (T): HA 3.746 3.746 3.887 -0.141 RESID 52 (T): C 176.361 176.361 176.066 0.295 RESID 52 (T): CA 66.443 66.443 65.858 0.585 RESID 52 (T): CB 69.017 69.017 68.342 0.675 RESID 52 (T): H 8.101 8.101 7.741 0.360 RESID 53 (V): N 120.231 120.231 120.071 0.160 RESID 53 (V): HA 3.678 3.678 3.750 -0.072 RESID 53 (V): C 177.482 177.482 176.715 0.767 RESID 53 (V): CA 66.158 66.158 65.520 0.637 RESID 53 (V): CB 31.767 31.767 31.305 0.463 RESID 53 (V): H 7.905 7.905 8.348 -0.443 RESID 54 (F): N 118.609 118.609 116.317 2.292 RESID 54 (F): HA 4.233 4.233 4.463 -0.230 RESID 54 (F): CA 60.666 60.666 58.074 2.592 RESID 54 (F): CB 39.258 39.258 39.402 -0.144 RESID 54 (F): H 8.025 8.025 7.316 0.709 RESID 55 (R): N 117.305 117.305 119.576 -2.271 RESID 55 (R): HA 3.808 3.808 3.997 -0.189 RESID 55 (R): CA 57.710 57.710 57.906 -0.196 RESID 55 (R): CB 29.663 29.663 31.049 -1.386 RESID 55 (R): H 8.025 8.025 7.642 0.383 RESID 56 (K): N 118.321 118.321 119.847 -1.526 RESID 56 (K): HA 4.170 4.170 4.026 0.144 RESID 56 (K): CA 57.440 57.440 58.668 -1.228 RESID 56 (K): CB 32.929 32.929 31.680 1.249 RESID 56 (K): H 7.717 7.717 8.045 -0.328 RESID 57 (K): N 118.349 118.349 117.474 0.875 RESID 57 (K): HA 4.289 4.289 4.060 0.229 RESID 57 (K): C 176.891 176.891 176.689 0.202 RESID 57 (K): CA 56.373 56.373 57.174 -0.801 RESID 57 (K): CB 32.864 32.864 32.679 0.185 RESID 57 (K): H 7.872 7.872 8.037 -0.165 RESID 58 (G): N 107.442 107.442 105.800 1.642 RESID 58 (G): C 173.263 173.263 173.770 -0.507 RESID 58 (G): CA 45.557 45.557 44.276 1.282 RESID 58 (G): H 8.060 8.060 7.350 0.710 RESID 59 (H): N 116.928 116.928 122.648 -5.720 RESID 59 (H): HA 4.668 4.668 3.930 0.738 RESID 59 (H): C 173.935 173.935 174.130 -0.195 RESID 59 (H): CA 55.085 55.085 57.306 -2.221 RESID 59 (H): CB 29.223 29.223 29.711 -0.488 RESID 59 (H): H 8.076 8.076 8.398 -0.322 RESID 60 (H): N 119.187 119.187 115.063 4.124 RESID 60 (H): HA 4.671 4.671 3.627 1.044 RESID 60 (H): C 173.926 173.926 174.432 -0.506 RESID 60 (H): CA 55.429 55.429 54.602 0.827 RESID 60 (H): CB 29.157 29.157 27.958 1.199 RESID 60 (H): H 8.547 8.547 6.787 1.760 RESID 61 (H): N 120.017 120.017 116.284 3.733 RESID 61 (H): HA 4.667 4.667 4.327 0.340 RESID 61 (H): C 173.994 173.994 174.894 -0.900 RESID 61 (H): CA 55.433 55.433 56.778 -1.345 RESID 61 (H): CB 29.201 29.201 26.997 2.204 RESID 61 (H): H 8.662 8.662 7.608 1.054 RESID 62 (H): N 120.463 120.463 125.979 -5.516 RESID 62 (H): HA 4.657 4.657 4.673 -0.016 RESID 62 (H): C 173.939 173.939 174.161 -0.222 RESID 62 (H): CA 55.376 55.376 55.387 -0.011 RESID 62 (H): CB 29.291 29.291 29.106 0.185 RESID 62 (H): H 8.729 8.729 8.853 -0.124 RESID 63 (H): N 120.370 120.370 119.849 0.521 RESID 63 (H): HA 4.658 4.658 4.864 -0.206 RESID 63 (H): C 173.564 173.564 173.972 -0.408 RESID 63 (H): CA 55.608 55.608 55.715 -0.107 RESID 63 (H): CB 29.365 29.365 30.643 -1.278 RESID 63 (H): H 8.619 8.619 8.093 0.526 N HA C CA CB H RESID 3 (E): 3.881 -0.178 1.045 -0.167 -1.638 -0.184 RESID 4 (G): -1.762 ----- 1.073 0.721 ----- 0.216 RESID 5 (G): 0.060 ----- 0.728 1.184 ----- 0.074 RESID 6 (D): -1.774 0.211 0.057 0.084 -0.808 0.682 RESID 7 (F): 2.293 0.628 1.244 -0.476 3.215 0.483 RESID 8 (D): 0.843 -0.363 0.534 0.171 -2.055 -0.215 RESID 9 (N): -0.415 -0.229 0.989 0.333 -1.445 -0.216 RESID 10 (Y): 2.023 0.196 1.370 -1.173 1.313 -0.746 RESID 11 (Y): 1.219 -0.040 0.027 -0.131 1.778 0.022 RESID 12 (G): -1.264 ----- 0.468 -0.155 ----- -0.049 RESID 13 (A): 0.915 0.169 1.706 0.144 0.633 0.441 RESID 14 (D): 1.407 0.350 -0.037 -0.815 0.326 -0.069 RESID 15 (N): 3.022 0.198 -0.869 -1.027 0.419 -0.137 RESID 16 (Q): 1.582 -0.018 0.859 -0.060 2.777 -0.153 RESID 17 (S): 1.229 -0.139 -0.504 0.486 -1.089 0.134 RESID 18 (E): -0.068 0.345 0.737 -1.584 -0.568 -0.191 RESID 19 (C): 4.266 0.075 -0.968 -1.191 0.897 -0.066 RESID 20 (E): 4.705 1.215 -1.328 -2.162 -0.102 -0.124 RESID 21 (Y): 2.008 0.296 -1.422 -3.003 -0.177 -0.094 RESID 22 (T): 6.140 -0.505 1.302 0.182 0.160 -0.425 RESID 23 (D): 0.200 -0.373 0.395 -1.035 -3.050 0.043 RESID 24 (W): 2.950 -0.527 1.503 1.260 -0.140 0.220 RESID 25 (K): 4.256 -0.204 1.590 1.677 0.647 0.349 RESID 26 (S): -0.951 -0.011 0.205 0.489 0.098 0.141 RESID 27 (S): -2.553 -0.144 1.253 0.722 1.528 -0.336 RESID 28 (G): 2.676 ----- 1.890 0.291 ----- 0.206 RESID 29 (A): 0.171 -0.346 1.541 -0.032 -0.453 0.256 RESID 30 (L): 3.594 -0.346 ----- 1.589 -0.195 0.171 RESID 31 (I): -2.692 -0.410 ----- 3.671 0.130 -0.188 RESID 32 (P): ----- -0.294 2.338 2.679 0.451 ----- RESID 33 (A): -0.809 -0.220 1.620 2.435 -0.740 -0.566 RESID 34 (I): 5.246 -0.543 1.261 3.172 -2.466 0.812 RESID 35 (Y): -1.527 -0.414 2.121 1.559 -0.219 0.349 RESID 36 (M): 0.269 -0.225 1.785 2.176 -0.530 0.068 RESID 37 (L): -1.045 -0.098 1.102 1.496 0.711 0.025 RESID 38 (V): 2.146 -0.496 1.446 3.992 -1.230 1.019 RESID 39 (F): -2.406 -0.062 3.798 1.305 0.104 -0.118 RESID 40 (L): 7.635 -0.394 4.606 2.603 0.966 0.984 RESID 41 (L): 0.390 -0.486 1.684 2.173 -2.085 1.083 RESID 42 (G): 0.149 ----- 0.808 1.256 ----- 0.469 RESID 43 (T): -1.003 0.028 0.202 0.080 0.764 0.180 RESID 44 (T): -4.951 0.096 0.118 0.845 2.219 -0.461 RESID 45 (G): -0.422 ----- 0.866 1.237 ----- -0.129 RESID 46 (N): 1.533 -0.175 0.285 1.968 -1.081 -0.145 RESID 47 (G): -2.078 ----- -0.011 1.151 ----- 0.111 RESID 48 (L): 1.083 -0.448 3.103 1.846 -0.807 -0.042 RESID 49 (V): 2.515 -0.187 1.355 2.631 -2.231 -0.016 RESID 50 (L): -1.970 -0.442 ----- 0.701 -0.751 -0.076 RESID 51 (W): -3.210 0.294 -1.158 -0.654 0.908 0.230 RESID 52 (T): -2.927 -0.141 0.295 0.585 0.675 0.360 RESID 53 (V): 0.160 -0.072 0.767 0.637 0.463 -0.443 RESID 54 (F): 2.292 -0.230 ----- 2.592 -0.144 0.709 RESID 55 (R): -2.271 -0.189 ----- -0.196 -1.386 0.383 RESID 56 (K): -1.526 0.144 ----- -1.228 1.249 -0.328 RESID 57 (K): 0.875 0.229 0.202 -0.801 0.185 -0.165 RESID 58 (G): 1.642 ----- -0.507 1.282 ----- 0.710 RESID 59 (H): -5.720 0.738 -0.195 -2.221 -0.488 -0.322 RESID 60 (H): 4.124 1.044 -0.506 0.827 1.199 1.760 RESID 61 (H): 3.733 0.340 -0.900 -1.345 2.204 1.054 RESID 62 (H): -5.516 -0.016 -0.222 -0.011 0.185 -0.124 RESID 63 (H): 0.521 -0.206 -0.408 -0.107 -1.278 0.526 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 61 Average Difference: -0.618 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 65 Average Difference: 0.039 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.387 ppm Count: 56 Average Difference: -0.732 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 62 Average Difference: -0.560 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 54 Average Difference: 0.032 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 61 Average Difference: -0.131 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.448 3.097 RESID 2 (E): HA 4.386 4.386 4.581 -0.195 RESID 2 (E): C 175.742 175.742 176.119 -0.377 RESID 2 (E): CA 56.363 56.363 56.642 -0.279 RESID 2 (E): CB 29.755 29.755 30.153 -0.398 RESID 2 (E): H 8.765 8.765 8.486 0.279 RESID 3 (E): N 122.227 122.227 120.485 1.742 RESID 3 (E): HA 4.333 4.333 4.408 -0.075 RESID 3 (E): C 176.636 176.636 176.947 -0.311 RESID 3 (E): CA 56.488 56.488 56.760 -0.272 RESID 3 (E): CB 29.757 29.757 30.170 -0.413 RESID 3 (E): H 8.550 8.550 8.314 0.236 RESID 4 (G): N 110.108 110.108 108.722 1.386 RESID 4 (G): C 174.548 174.548 173.358 1.190 RESID 4 (G): CA 45.475 45.475 44.821 0.654 RESID 4 (G): H 8.453 8.453 7.965 0.488 RESID 5 (G): N 108.466 108.466 109.539 -1.073 RESID 5 (G): C 173.790 173.790 174.283 -0.493 RESID 5 (G): CA 45.364 45.364 46.288 -0.924 RESID 5 (G): H 8.168 8.168 8.506 -0.338 RESID 6 (D): N 119.764 119.764 120.940 -1.176 RESID 6 (D): HA 4.583 4.583 4.010 0.573 RESID 6 (D): C 175.811 175.811 173.482 2.329 RESID 6 (D): CA 53.992 53.992 55.093 -1.101 RESID 6 (D): CB 40.257 40.257 39.716 0.541 RESID 6 (D): H 8.187 8.187 8.240 -0.053 RESID 7 (F): N 119.941 119.941 115.848 4.093 RESID 7 (F): HA 4.566 4.566 4.386 0.180 RESID 7 (F): C 175.636 175.636 174.466 1.170 RESID 7 (F): CA 58.071 58.071 57.248 0.823 RESID 7 (F): CB 39.319 39.319 39.979 -0.660 RESID 7 (F): H 8.103 8.103 8.137 -0.034 RESID 8 (D): N 120.418 120.418 117.933 2.485 RESID 8 (D): HA 4.537 4.537 4.801 -0.264 RESID 8 (D): C 175.548 175.548 174.924 0.624 RESID 8 (D): CA 54.373 54.373 53.109 1.264 RESID 8 (D): CB 40.386 40.386 40.523 -0.137 RESID 8 (D): H 8.177 8.177 8.413 -0.236 RESID 9 (N): N 118.260 118.260 119.128 -0.868 RESID 9 (N): HA 4.587 4.587 4.744 -0.157 RESID 9 (N): C 174.782 174.782 175.297 -0.515 RESID 9 (N): CA 53.397 53.397 52.801 0.596 RESID 9 (N): CB 38.762 38.762 38.904 -0.142 RESID 9 (N): H 8.057 8.057 8.055 0.002 RESID 10 (Y): N 120.145 120.145 122.359 -2.214 RESID 10 (Y): HA 4.439 4.439 4.262 0.177 RESID 10 (Y): C 175.520 175.520 175.940 -0.420 RESID 10 (Y): CA 58.369 58.369 59.666 -1.297 RESID 10 (Y): CB 38.749 38.749 38.286 0.463 RESID 10 (Y): H 7.951 7.951 8.731 -0.780 RESID 11 (Y): N 121.223 121.223 118.485 2.738 RESID 11 (Y): HA 4.499 4.499 3.885 0.614 RESID 11 (Y): C 175.974 175.974 175.270 0.704 RESID 11 (Y): CA 58.073 58.073 58.708 -0.635 RESID 11 (Y): CB 38.671 38.671 36.243 2.428 RESID 11 (Y): H 7.971 7.971 8.188 -0.217 RESID 12 (G): N 109.861 109.861 108.423 1.438 RESID 12 (G): C 173.775 173.775 172.952 0.823 RESID 12 (G): CA 45.380 45.380 45.962 -0.582 RESID 12 (G): H 7.769 7.769 7.908 -0.139 RESID 13 (A): N 123.378 123.378 122.583 0.795 RESID 13 (A): HA 4.302 4.302 4.469 -0.167 RESID 13 (A): C 177.509 177.509 175.465 2.044 RESID 13 (A): CA 52.627 52.627 52.539 0.088 RESID 13 (A): CB 19.444 19.444 19.080 0.364 RESID 13 (A): H 7.975 7.975 7.924 0.051 RESID 14 (D): N 118.494 118.494 122.452 -3.958 RESID 14 (D): HA 4.634 4.634 4.649 -0.015 RESID 14 (D): C 175.747 175.747 175.136 0.611 RESID 14 (D): CA 54.002 54.002 53.172 0.830 RESID 14 (D): CB 40.162 40.162 41.075 -0.913 RESID 14 (D): H 8.307 8.307 8.445 -0.138 RESID 15 (N): N 118.834 118.834 114.378 4.456 RESID 15 (N): HA 4.662 4.662 4.597 0.065 RESID 15 (N): C 175.258 175.258 175.221 0.037 RESID 15 (N): CA 53.515 53.515 53.793 -0.278 RESID 15 (N): CB 38.757 38.757 36.286 2.471 RESID 15 (N): H 8.221 8.221 8.355 -0.134 RESID 16 (Q): N 120.413 120.413 121.970 -1.557 RESID 16 (Q): HA 4.355 4.355 4.403 -0.048 RESID 16 (Q): C 176.096 176.096 175.945 0.151 RESID 16 (Q): CA 56.240 56.240 55.340 0.900 RESID 16 (Q): CB 29.370 29.370 26.697 2.673 RESID 16 (Q): H 8.295 8.295 8.759 -0.464 RESID 17 (S): N 116.692 116.692 112.852 3.840 RESID 17 (S): HA 4.428 4.428 4.066 0.362 RESID 17 (S): C 174.523 174.523 174.462 0.061 RESID 17 (S): CA 58.683 58.683 59.247 -0.564 RESID 17 (S): CB 63.794 63.794 62.814 0.980 RESID 17 (S): H 8.267 8.267 8.077 0.190 RESID 18 (E): N 122.142 122.142 121.498 0.644 RESID 18 (E): HA 4.363 4.363 4.099 0.264 RESID 18 (E): C 175.937 175.937 176.171 -0.234 RESID 18 (E): CA 56.305 56.305 58.220 -1.915 RESID 18 (E): CB 29.506 29.506 29.574 -0.068 RESID 18 (E): H 8.330 8.330 8.199 0.131 RESID 19 (C): N 120.077 120.077 113.056 7.021 RESID 19 (C): HA 4.432 4.432 4.182 0.250 RESID 19 (C): C 174.442 174.442 173.720 0.722 RESID 19 (C): CA 58.613 58.613 59.737 -1.124 RESID 19 (C): CB 27.999 27.999 27.202 0.797 RESID 19 (C): H 8.276 8.276 8.582 -0.306 RESID 20 (E): N 123.369 123.369 120.055 3.314 RESID 20 (E): HA 4.303 4.303 4.235 0.068 RESID 20 (E): C 175.858 175.858 176.069 -0.211 RESID 20 (E): CA 56.457 56.457 56.350 0.107 RESID 20 (E): CB 29.150 29.150 29.614 -0.464 RESID 20 (E): H 8.400 8.400 8.463 -0.063 RESID 21 (Y): N 119.980 119.980 120.364 -0.384 RESID 21 (Y): HA 4.544 4.544 4.593 -0.049 RESID 21 (Y): C 175.669 175.669 175.657 0.012 RESID 21 (Y): CA 58.103 58.103 58.422 -0.320 RESID 21 (Y): CB 38.677 38.677 38.184 0.493 RESID 21 (Y): H 7.991 7.991 8.005 -0.014 RESID 22 (T): N 113.984 113.984 111.651 2.333 RESID 22 (T): HA 4.164 4.164 4.185 -0.021 RESID 22 (T): C 174.259 174.259 173.601 0.658 RESID 22 (T): CA 62.381 62.381 63.452 -1.071 RESID 22 (T): CB 69.551 69.551 67.297 2.254 RESID 22 (T): H 7.821 7.821 8.133 -0.312 RESID 23 (D): N 121.930 121.930 120.083 1.847 RESID 23 (D): HA 4.671 4.671 4.951 -0.280 RESID 23 (D): C 176.164 176.164 176.667 -0.503 RESID 23 (D): CA 53.681 53.681 53.969 -0.289 RESID 23 (D): CB 39.606 39.606 42.273 -2.667 RESID 23 (D): H 8.106 8.106 8.682 -0.576 RESID 24 (W): N 121.947 121.947 120.139 1.808 RESID 24 (W): HA 4.482 4.482 4.810 -0.328 RESID 24 (W): C 176.496 176.496 175.083 1.413 RESID 24 (W): CA 58.238 58.238 56.583 1.655 RESID 24 (W): CB 29.189 29.189 29.494 -0.305 RESID 24 (W): H 7.991 7.991 8.216 -0.225 RESID 25 (K): N 119.673 119.673 117.104 2.569 RESID 25 (K): HA 3.989 3.989 4.196 -0.207 RESID 25 (K): C 176.770 176.770 176.102 0.668 RESID 25 (K): CA 57.467 57.467 55.699 1.768 RESID 25 (K): CB 31.953 31.953 31.212 0.741 RESID 25 (K): H 7.588 7.588 7.433 0.155 RESID 26 (S): N 114.157 114.157 115.912 -1.755 RESID 26 (S): HA 4.462 4.462 4.505 -0.043 RESID 26 (S): C 175.126 175.126 175.500 -0.374 RESID 26 (S): CA 58.673 58.673 59.789 -1.116 RESID 26 (S): CB 63.801 63.801 63.726 0.075 RESID 26 (S): H 7.823 7.823 8.284 -0.461 RESID 27 (S): N 117.353 117.353 117.826 -0.473 RESID 27 (S): HA 4.288 4.288 4.433 -0.145 RESID 27 (S): C 175.598 175.598 174.268 1.330 RESID 27 (S): CA 60.216 60.216 58.862 1.354 RESID 27 (S): CB 63.684 63.684 61.565 2.119 RESID 27 (S): H 8.178 8.178 8.461 -0.283 RESID 28 (G): N 110.249 110.249 107.307 2.942 RESID 28 (G): C 174.667 174.667 173.336 1.331 RESID 28 (G): CA 46.276 46.276 46.056 0.220 RESID 28 (G): H 8.359 8.359 8.198 0.161 RESID 29 (A): N 121.959 121.959 121.405 0.554 RESID 29 (A): HA 4.328 4.328 4.497 -0.169 RESID 29 (A): C 177.873 177.873 176.123 1.750 RESID 29 (A): CA 53.261 53.261 53.322 -0.061 RESID 29 (A): CB 19.637 19.637 19.938 -0.301 RESID 29 (A): H 7.931 7.931 7.905 0.026 RESID 30 (L): N 117.460 117.460 117.444 0.016 RESID 30 (L): HA 4.208 4.208 4.409 -0.201 RESID 30 (L): CA 57.392 57.392 56.034 1.358 RESID 30 (L): CB 42.605 42.605 42.683 -0.078 RESID 30 (L): H 7.924 7.924 7.896 0.028 RESID 31 (I): N 117.379 117.379 120.854 -3.475 RESID 31 (I): HA 3.923 3.923 4.310 -0.387 RESID 31 (I): CA 66.011 66.011 63.483 2.529 RESID 31 (I): CB 35.223 35.223 36.319 -1.095 RESID 31 (I): H 8.100 8.100 8.239 -0.139 RESID 32 (P): HA 4.318 4.318 4.628 -0.310 RESID 32 (P): C 178.706 178.706 176.407 2.299 RESID 32 (P): CA 66.031 66.031 63.392 2.639 RESID 32 (P): CB 31.267 31.267 31.005 0.262 RESID 33 (A): N 119.040 119.040 119.558 -0.518 RESID 33 (A): HA 4.195 4.195 4.434 -0.239 RESID 33 (A): C 179.052 179.052 177.234 1.818 RESID 33 (A): CA 55.393 55.393 52.786 2.607 RESID 33 (A): CB 18.531 18.531 19.182 -0.651 RESID 33 (A): H 7.462 7.462 7.702 -0.240 RESID 34 (I): N 118.037 118.037 114.833 3.204 RESID 34 (I): HA 3.722 3.722 4.143 -0.421 RESID 34 (I): C 177.827 177.827 176.449 1.378 RESID 34 (I): CA 65.023 65.023 62.185 2.838 RESID 34 (I): CB 37.341 37.341 40.248 -2.907 RESID 34 (I): H 8.176 8.176 7.378 0.798 RESID 35 (Y): N 118.783 118.783 120.448 -1.665 RESID 35 (Y): HA 4.145 4.145 4.616 -0.471 RESID 35 (Y): C 178.062 178.062 176.058 2.004 RESID 35 (Y): CA 61.548 61.548 60.462 1.086 RESID 35 (Y): CB 37.742 37.742 38.141 -0.399 RESID 35 (Y): H 8.306 8.306 7.797 0.509 RESID 36 (M): N 118.068 118.068 116.388 1.680 RESID 36 (M): HA 4.317 4.317 4.621 -0.304 RESID 36 (M): C 178.183 178.183 177.402 0.781 RESID 36 (M): CA 58.533 58.533 56.322 2.211 RESID 36 (M): CB 32.288 32.288 32.754 -0.466 RESID 36 (M): H 8.090 8.090 7.842 0.248 RESID 37 (L): N 120.316 120.316 120.030 0.286 RESID 37 (L): HA 4.115 4.115 4.152 -0.037 RESID 37 (L): C 178.353 178.353 178.151 0.202 RESID 37 (L): CA 58.330 58.330 57.384 0.946 RESID 37 (L): CB 41.914 41.914 41.226 0.688 RESID 37 (L): H 8.106 8.106 8.410 -0.304 RESID 38 (V): N 118.385 118.385 117.333 1.052 RESID 38 (V): HA 3.529 3.529 3.890 -0.361 RESID 38 (V): C 178.216 178.216 177.139 1.077 RESID 38 (V): CA 67.042 67.042 64.641 2.401 RESID 38 (V): CB 31.625 31.625 32.141 -0.515 RESID 38 (V): H 8.305 8.305 7.468 0.837 RESID 39 (F): N 120.216 120.216 120.388 -0.172 RESID 39 (F): HA 4.261 4.261 4.191 0.070 RESID 39 (F): C 178.597 178.597 176.805 1.792 RESID 39 (F): CA 61.320 61.320 61.893 -0.573 RESID 39 (F): CB 38.889 38.889 39.514 -0.625 RESID 39 (F): H 8.196 8.196 7.910 0.286 RESID 40 (L): N 120.772 120.772 118.885 1.887 RESID 40 (L): HA 4.050 4.050 4.490 -0.440 RESID 40 (L): C 179.666 179.666 175.510 4.156 RESID 40 (L): CA 57.906 57.906 54.653 3.253 RESID 40 (L): CB 42.340 42.340 40.807 1.533 RESID 40 (L): H 8.452 8.452 7.843 0.609 RESID 41 (L): N 119.185 119.185 121.753 -2.568 RESID 41 (L): HA 4.099 4.099 4.587 -0.488 RESID 41 (L): C 178.878 178.878 177.429 1.449 RESID 41 (L): CA 57.386 57.386 55.452 1.934 RESID 41 (L): CB 41.855 41.855 44.059 -2.204 RESID 41 (L): H 8.435 8.435 7.702 0.733 RESID 42 (G): N 105.718 105.718 106.664 -0.946 RESID 42 (G): C 174.908 174.908 174.045 0.863 RESID 42 (G): CA 46.642 46.642 46.364 0.278 RESID 42 (G): H 8.208 8.208 8.406 -0.198 RESID 43 (T): N 111.959 111.959 111.707 0.252 RESID 43 (T): HA 4.348 4.348 4.251 0.097 RESID 43 (T): C 175.665 175.665 174.390 1.275 RESID 43 (T): CA 63.097 63.097 62.064 1.033 RESID 43 (T): CB 69.867 69.867 69.416 0.451 RESID 43 (T): H 7.789 7.789 7.512 0.277 RESID 44 (T): N 113.271 113.271 114.980 -1.709 RESID 44 (T): HA 4.308 4.308 3.907 0.401 RESID 44 (T): C 175.754 175.754 175.587 0.167 RESID 44 (T): CA 63.194 63.194 63.644 -0.450 RESID 44 (T): CB 70.171 70.171 67.841 2.330 RESID 44 (T): H 7.833 7.833 8.469 -0.636 RESID 45 (G): N 109.879 109.879 108.117 1.762 RESID 45 (G): C 175.221 175.221 175.613 -0.392 RESID 45 (G): CA 46.539 46.539 45.351 1.188 RESID 45 (G): H 8.259 8.259 8.367 -0.108 RESID 46 (N): N 117.998 117.998 121.934 -3.936 RESID 46 (N): HA 4.612 4.612 4.704 -0.092 RESID 46 (N): C 176.215 176.215 176.965 -0.750 RESID 46 (N): CA 54.840 54.840 54.488 0.352 RESID 46 (N): CB 38.566 38.566 38.420 0.146 RESID 46 (N): H 8.235 8.235 8.908 -0.673 RESID 47 (G): N 106.990 106.990 106.226 0.764 RESID 47 (G): C 174.659 174.659 175.016 -0.357 RESID 47 (G): CA 46.979 46.979 45.709 1.270 RESID 47 (G): H 8.425 8.425 7.710 0.715 RESID 48 (L): N 120.699 120.699 115.567 5.132 RESID 48 (L): HA 4.300 4.300 4.958 -0.658 RESID 48 (L): C 179.482 179.482 176.053 3.429 RESID 48 (L): CA 57.445 57.445 55.326 2.119 RESID 48 (L): CB 41.566 41.566 42.291 -0.725 RESID 48 (L): H 7.956 7.956 7.658 0.298 RESID 49 (V): N 120.101 120.101 118.121 1.980 RESID 49 (V): HA 3.879 3.879 4.182 -0.303 RESID 49 (V): C 177.535 177.535 175.705 1.830 RESID 49 (V): CA 65.862 65.862 63.812 2.050 RESID 49 (V): CB 31.779 31.779 33.475 -1.696 RESID 49 (V): H 7.919 7.919 7.531 0.388 RESID 50 (L): N 119.268 119.268 119.517 -0.249 RESID 50 (L): HA 4.043 4.043 4.571 -0.528 RESID 50 (L): CA 57.845 57.845 56.456 1.389 RESID 50 (L): CB 41.877 41.877 44.158 -2.281 RESID 50 (L): H 7.731 7.731 7.730 0.001 RESID 51 (W): N 118.033 118.033 121.065 -3.032 RESID 51 (W): HA 4.592 4.592 4.368 0.224 RESID 51 (W): C 177.302 177.302 176.530 0.772 RESID 51 (W): CA 59.789 59.789 60.835 -1.046 RESID 51 (W): CB 30.207 30.207 28.941 1.266 RESID 51 (W): H 8.070 8.070 8.225 -0.155 RESID 52 (T): N 113.014 113.014 113.468 -0.454 RESID 52 (T): HA 3.746 3.746 3.761 -0.015 RESID 52 (T): C 176.361 176.361 176.080 0.281 RESID 52 (T): CA 66.443 66.443 64.753 1.690 RESID 52 (T): CB 69.017 69.017 68.975 0.042 RESID 52 (T): H 8.101 8.101 8.071 0.030 RESID 53 (V): N 120.231 120.231 121.727 -1.496 RESID 53 (V): HA 3.678 3.678 3.526 0.152 RESID 53 (V): C 177.482 177.482 177.853 -0.371 RESID 53 (V): CA 66.158 66.158 66.144 0.014 RESID 53 (V): CB 31.767 31.767 31.626 0.141 RESID 53 (V): H 7.905 7.905 7.368 0.537 RESID 54 (F): N 118.609 118.609 116.361 2.248 RESID 54 (F): HA 4.233 4.233 4.382 -0.149 RESID 54 (F): CA 60.666 60.666 59.212 1.454 RESID 54 (F): CB 39.258 39.258 36.308 2.950 RESID 54 (F): H 8.025 8.025 7.842 0.183 RESID 55 (R): N 117.305 117.305 120.691 -3.386 RESID 55 (R): HA 3.808 3.808 4.421 -0.613 RESID 55 (R): CA 57.710 57.710 57.596 0.114 RESID 55 (R): CB 29.663 29.663 31.296 -1.633 RESID 55 (R): H 8.025 8.025 8.269 -0.244 RESID 56 (K): N 118.321 118.321 120.382 -2.061 RESID 56 (K): HA 4.170 4.170 4.095 0.075 RESID 56 (K): CA 57.440 57.440 59.028 -1.588 RESID 56 (K): CB 32.929 32.929 31.743 1.186 RESID 56 (K): H 7.717 7.717 8.416 -0.699 RESID 57 (K): N 118.349 118.349 117.509 0.840 RESID 57 (K): HA 4.289 4.289 4.153 0.136 RESID 57 (K): C 176.891 176.891 177.555 -0.664 RESID 57 (K): CA 56.373 56.373 57.354 -0.981 RESID 57 (K): CB 32.864 32.864 32.820 0.044 RESID 57 (K): H 7.872 7.872 7.537 0.335 RESID 58 (G): N 107.442 107.442 106.297 1.145 RESID 58 (G): C 173.263 173.263 173.448 -0.185 RESID 58 (G): CA 45.557 45.557 44.954 0.603 RESID 58 (G): H 8.060 8.060 7.968 0.092 RESID 59 (H): N 116.928 116.928 120.449 -3.521 RESID 59 (H): HA 4.668 4.668 4.073 0.595 RESID 59 (H): C 173.935 173.935 174.406 -0.471 RESID 59 (H): CA 55.085 55.085 56.675 -1.591 RESID 59 (H): CB 29.223 29.223 27.804 1.419 RESID 59 (H): H 8.076 8.076 8.561 -0.485 RESID 60 (H): N 119.187 119.187 114.527 4.660 RESID 60 (H): HA 4.671 4.671 4.110 0.561 RESID 60 (H): C 173.926 173.926 174.025 -0.099 RESID 60 (H): CA 55.429 55.429 56.991 -1.562 RESID 60 (H): CB 29.157 29.157 27.079 2.078 RESID 60 (H): H 8.547 8.547 8.174 0.373 RESID 61 (H): N 120.017 120.017 114.169 5.848 RESID 61 (H): HA 4.667 4.667 4.069 0.598 RESID 61 (H): C 173.994 173.994 173.512 0.482 RESID 61 (H): CA 55.433 55.433 57.102 -1.669 RESID 61 (H): CB 29.201 29.201 28.337 0.864 RESID 61 (H): H 8.662 8.662 8.080 0.582 RESID 62 (H): N 120.463 120.463 123.964 -3.501 RESID 62 (H): HA 4.657 4.657 4.668 -0.011 RESID 62 (H): C 173.939 173.939 174.105 -0.166 RESID 62 (H): CA 55.376 55.376 55.435 -0.059 RESID 62 (H): CB 29.291 29.291 31.884 -2.593 RESID 62 (H): H 8.729 8.729 8.297 0.432 RESID 63 (H): N 120.370 120.370 124.933 -4.563 RESID 63 (H): HA 4.658 4.658 4.729 -0.071 RESID 63 (H): C 173.564 173.564 175.468 -1.904 RESID 63 (H): CA 55.608 55.608 55.561 0.047 RESID 63 (H): CB 29.365 29.365 29.037 0.328 RESID 63 (H): H 8.619 8.619 8.210 0.409 N HA C CA CB H RESID 3 (E): 1.742 -0.075 -0.311 -0.272 -0.413 0.236 RESID 4 (G): 1.386 ----- 1.190 0.654 ----- 0.488 RESID 5 (G): -1.073 ----- -0.493 -0.924 ----- -0.338 RESID 6 (D): -1.176 0.573 2.329 -1.101 0.541 -0.053 RESID 7 (F): 4.093 0.180 1.170 0.823 -0.660 -0.034 RESID 8 (D): 2.485 -0.264 0.624 1.264 -0.137 -0.236 RESID 9 (N): -0.868 -0.157 -0.515 0.596 -0.142 0.002 RESID 10 (Y): -2.214 0.177 -0.420 -1.297 0.463 -0.780 RESID 11 (Y): 2.738 0.614 0.704 -0.635 2.428 -0.217 RESID 12 (G): 1.438 ----- 0.823 -0.582 ----- -0.139 RESID 13 (A): 0.795 -0.167 2.044 0.088 0.364 0.051 RESID 14 (D): -3.958 -0.015 0.611 0.830 -0.913 -0.138 RESID 15 (N): 4.456 0.065 0.037 -0.278 2.471 -0.134 RESID 16 (Q): -1.557 -0.048 0.151 0.900 2.673 -0.464 RESID 17 (S): 3.840 0.362 0.061 -0.564 0.980 0.190 RESID 18 (E): 0.644 0.264 -0.234 -1.915 -0.068 0.131 RESID 19 (C): 7.021 0.250 0.722 -1.124 0.797 -0.306 RESID 20 (E): 3.314 0.068 -0.211 0.107 -0.464 -0.063 RESID 21 (Y): -0.384 -0.049 0.012 -0.320 0.493 -0.014 RESID 22 (T): 2.333 -0.021 0.658 -1.071 2.254 -0.312 RESID 23 (D): 1.847 -0.280 -0.503 -0.289 -2.667 -0.576 RESID 24 (W): 1.808 -0.328 1.413 1.655 -0.305 -0.225 RESID 25 (K): 2.569 -0.207 0.668 1.768 0.741 0.155 RESID 26 (S): -1.755 -0.043 -0.374 -1.116 0.075 -0.461 RESID 27 (S): -0.473 -0.145 1.330 1.354 2.119 -0.283 RESID 28 (G): 2.942 ----- 1.331 0.220 ----- 0.161 RESID 29 (A): 0.554 -0.169 1.750 -0.061 -0.301 0.026 RESID 30 (L): 0.016 -0.201 ----- 1.358 -0.078 0.028 RESID 31 (I): -3.475 -0.387 ----- 2.529 -1.095 -0.139 RESID 32 (P): ----- -0.310 2.299 2.639 0.262 ----- RESID 33 (A): -0.518 -0.239 1.818 2.607 -0.651 -0.240 RESID 34 (I): 3.204 -0.421 1.378 2.838 -2.907 0.798 RESID 35 (Y): -1.665 -0.471 2.004 1.086 -0.399 0.509 RESID 36 (M): 1.680 -0.304 0.781 2.211 -0.466 0.248 RESID 37 (L): 0.286 -0.037 0.202 0.946 0.688 -0.304 RESID 38 (V): 1.052 -0.361 1.077 2.401 -0.515 0.837 RESID 39 (F): -0.172 0.070 1.792 -0.573 -0.625 0.286 RESID 40 (L): 1.887 -0.440 4.156 3.253 1.533 0.609 RESID 41 (L): -2.568 -0.488 1.449 1.934 -2.204 0.733 RESID 42 (G): -0.946 ----- 0.863 0.278 ----- -0.198 RESID 43 (T): 0.252 0.097 1.275 1.033 0.451 0.277 RESID 44 (T): -1.709 0.401 0.167 -0.450 2.330 -0.636 RESID 45 (G): 1.762 ----- -0.392 1.188 ----- -0.108 RESID 46 (N): -3.936 -0.092 -0.750 0.352 0.146 -0.673 RESID 47 (G): 0.764 ----- -0.357 1.270 ----- 0.715 RESID 48 (L): 5.132 -0.658 3.429 2.119 -0.725 0.298 RESID 49 (V): 1.980 -0.303 1.830 2.050 -1.696 0.388 RESID 50 (L): -0.249 -0.528 ----- 1.389 -2.281 0.001 RESID 51 (W): -3.032 0.224 0.772 -1.046 1.266 -0.155 RESID 52 (T): -0.454 -0.015 0.281 1.690 0.042 0.030 RESID 53 (V): -1.496 0.152 -0.371 0.014 0.141 0.537 RESID 54 (F): 2.248 -0.149 ----- 1.454 2.950 0.183 RESID 55 (R): -3.386 -0.613 ----- 0.114 -1.633 -0.244 RESID 56 (K): -2.061 0.075 ----- -1.588 1.186 -0.699 RESID 57 (K): 0.840 0.136 -0.664 -0.981 0.044 0.335 RESID 58 (G): 1.145 ----- -0.185 0.603 ----- 0.092 RESID 59 (H): -3.521 0.595 -0.471 -1.591 1.419 -0.485 RESID 60 (H): 4.660 0.561 -0.099 -1.562 2.078 0.373 RESID 61 (H): 5.848 0.598 0.482 -1.669 0.864 0.582 RESID 62 (H): -3.501 -0.011 -0.166 -0.059 -2.593 0.432 RESID 63 (H): -4.563 -0.071 -1.904 0.047 0.328 0.409 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 61 Average Difference: -0.511 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 65 Average Difference: 0.044 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 56 Average Difference: -0.623 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 62 Average Difference: -0.424 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 54 Average Difference: -0.144 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 61 Average Difference: -0.029 +/- 0.388 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.849 1.696 RESID 2 (E): HA 4.386 4.386 4.523 -0.137 RESID 2 (E): C 175.742 175.742 175.524 0.218 RESID 2 (E): CA 56.363 56.363 56.479 -0.116 RESID 2 (E): CB 29.755 29.755 29.258 0.497 RESID 2 (E): H 8.765 8.765 8.618 0.147 RESID 3 (E): N 122.227 122.227 120.339 1.888 RESID 3 (E): HA 4.333 4.333 4.358 -0.025 RESID 3 (E): C 176.636 176.636 176.597 0.039 RESID 3 (E): CA 56.488 56.488 56.384 0.104 RESID 3 (E): CB 29.757 29.757 30.151 -0.393 RESID 3 (E): H 8.550 8.550 8.602 -0.052 RESID 4 (G): N 110.108 110.108 108.353 1.755 RESID 4 (G): C 174.548 174.548 173.611 0.937 RESID 4 (G): CA 45.475 45.475 44.799 0.676 RESID 4 (G): H 8.453 8.453 7.781 0.672 RESID 5 (G): N 108.466 108.466 109.657 -1.191 RESID 5 (G): C 173.790 173.790 174.257 -0.467 RESID 5 (G): CA 45.364 45.364 44.542 0.822 RESID 5 (G): H 8.168 8.168 8.132 0.036 RESID 6 (D): N 119.764 119.764 122.907 -3.143 RESID 6 (D): HA 4.583 4.583 4.590 -0.007 RESID 6 (D): C 175.811 175.811 175.219 0.592 RESID 6 (D): CA 53.992 53.992 53.840 0.152 RESID 6 (D): CB 40.257 40.257 41.136 -0.879 RESID 6 (D): H 8.187 8.187 8.775 -0.588 RESID 7 (F): N 119.941 119.941 114.090 5.851 RESID 7 (F): HA 4.566 4.566 4.888 -0.322 RESID 7 (F): C 175.636 175.636 174.315 1.321 RESID 7 (F): CA 58.071 58.071 56.759 1.312 RESID 7 (F): CB 39.319 39.319 38.818 0.501 RESID 7 (F): H 8.103 8.103 7.166 0.937 RESID 8 (D): N 120.418 120.418 121.375 -0.957 RESID 8 (D): HA 4.537 4.537 4.698 -0.161 RESID 8 (D): C 175.548 175.548 175.367 0.181 RESID 8 (D): CA 54.373 54.373 54.610 -0.237 RESID 8 (D): CB 40.386 40.386 40.889 -0.503 RESID 8 (D): H 8.177 8.177 8.432 -0.255 RESID 9 (N): N 118.260 118.260 118.393 -0.133 RESID 9 (N): HA 4.587 4.587 4.712 -0.125 RESID 9 (N): C 174.782 174.782 174.511 0.271 RESID 9 (N): CA 53.397 53.397 53.760 -0.363 RESID 9 (N): CB 38.762 38.762 39.316 -0.555 RESID 9 (N): H 8.057 8.057 8.210 -0.153 RESID 10 (Y): N 120.145 120.145 118.511 1.634 RESID 10 (Y): HA 4.439 4.439 4.240 0.199 RESID 10 (Y): C 175.520 175.520 173.673 1.847 RESID 10 (Y): CA 58.369 58.369 57.746 0.623 RESID 10 (Y): CB 38.749 38.749 39.428 -0.679 RESID 10 (Y): H 7.951 7.951 7.960 -0.009 RESID 11 (Y): N 121.223 121.223 114.667 6.556 RESID 11 (Y): HA 4.499 4.499 4.166 0.333 RESID 11 (Y): C 175.974 175.974 174.679 1.295 RESID 11 (Y): CA 58.073 58.073 58.551 -0.478 RESID 11 (Y): CB 38.671 38.671 36.140 2.531 RESID 11 (Y): H 7.971 7.971 7.955 0.016 RESID 12 (G): N 109.861 109.861 104.939 4.922 RESID 12 (G): C 173.775 173.775 174.529 -0.754 RESID 12 (G): CA 45.380 45.380 46.429 -1.049 RESID 12 (G): H 7.769 7.769 8.499 -0.730 RESID 13 (A): N 123.378 123.378 121.372 2.006 RESID 13 (A): HA 4.302 4.302 4.362 -0.060 RESID 13 (A): C 177.509 177.509 176.211 1.298 RESID 13 (A): CA 52.627 52.627 52.398 0.229 RESID 13 (A): CB 19.444 19.444 19.324 0.120 RESID 13 (A): H 7.975 7.975 7.885 0.090 RESID 14 (D): N 118.494 118.494 118.865 -0.371 RESID 14 (D): HA 4.634 4.634 3.581 1.053 RESID 14 (D): C 175.747 175.747 174.963 0.784 RESID 14 (D): CA 54.002 54.002 54.230 -0.228 RESID 14 (D): CB 40.162 40.162 40.134 0.028 RESID 14 (D): H 8.307 8.307 8.507 -0.200 RESID 15 (N): N 118.834 118.834 117.758 1.076 RESID 15 (N): HA 4.662 4.662 4.377 0.285 RESID 15 (N): C 175.258 175.258 175.738 -0.480 RESID 15 (N): CA 53.515 53.515 54.236 -0.721 RESID 15 (N): CB 38.757 38.757 37.877 0.880 RESID 15 (N): H 8.221 8.221 8.165 0.056 RESID 16 (Q): N 120.413 120.413 121.560 -1.147 RESID 16 (Q): HA 4.355 4.355 4.207 0.148 RESID 16 (Q): C 176.096 176.096 175.196 0.900 RESID 16 (Q): CA 56.240 56.240 56.662 -0.422 RESID 16 (Q): CB 29.370 29.370 28.302 1.069 RESID 16 (Q): H 8.295 8.295 8.224 0.071 RESID 17 (S): N 116.692 116.692 114.462 2.230 RESID 17 (S): HA 4.428 4.428 4.511 -0.083 RESID 17 (S): C 174.523 174.523 174.039 0.484 RESID 17 (S): CA 58.683 58.683 58.987 -0.305 RESID 17 (S): CB 63.794 63.794 64.378 -0.584 RESID 17 (S): H 8.267 8.267 7.983 0.284 RESID 18 (E): N 122.142 122.142 124.663 -2.521 RESID 18 (E): HA 4.363 4.363 4.378 -0.015 RESID 18 (E): C 175.937 175.937 176.525 -0.588 RESID 18 (E): CA 56.305 56.305 56.218 0.087 RESID 18 (E): CB 29.506 29.506 28.399 1.107 RESID 18 (E): H 8.330 8.330 8.516 -0.186 RESID 19 (C): N 120.077 120.077 120.781 -0.704 RESID 19 (C): HA 4.432 4.432 4.512 -0.080 RESID 19 (C): C 174.442 174.442 175.821 -1.379 RESID 19 (C): CA 58.613 58.613 59.043 -0.430 RESID 19 (C): CB 27.999 27.999 29.072 -1.073 RESID 19 (C): H 8.276 8.276 8.399 -0.123 RESID 20 (E): N 123.369 123.369 119.918 3.451 RESID 20 (E): HA 4.303 4.303 4.408 -0.105 RESID 20 (E): C 175.858 175.858 177.612 -1.754 RESID 20 (E): CA 56.457 56.457 58.473 -2.016 RESID 20 (E): CB 29.150 29.150 28.932 0.218 RESID 20 (E): H 8.400 8.400 8.440 -0.040 RESID 21 (Y): N 119.980 119.980 119.039 0.941 RESID 21 (Y): HA 4.544 4.544 4.235 0.309 RESID 21 (Y): C 175.669 175.669 176.923 -1.254 RESID 21 (Y): CA 58.103 58.103 61.355 -3.252 RESID 21 (Y): CB 38.677 38.677 39.043 -0.366 RESID 21 (Y): H 7.991 7.991 8.039 -0.048 RESID 22 (T): N 113.984 113.984 105.703 8.281 RESID 22 (T): HA 4.164 4.164 4.798 -0.634 RESID 22 (T): C 174.259 174.259 173.873 0.386 RESID 22 (T): CA 62.381 62.381 62.171 0.210 RESID 22 (T): CB 69.551 69.551 70.277 -0.726 RESID 22 (T): H 7.821 7.821 7.737 0.084 RESID 23 (D): N 121.930 121.930 121.997 -0.067 RESID 23 (D): HA 4.671 4.671 4.746 -0.075 RESID 23 (D): C 176.164 176.164 176.254 -0.090 RESID 23 (D): CA 53.681 53.681 54.081 -0.400 RESID 23 (D): CB 39.606 39.606 40.910 -1.304 RESID 23 (D): H 8.106 8.106 8.238 -0.132 RESID 24 (W): N 121.947 121.947 118.234 3.713 RESID 24 (W): HA 4.482 4.482 4.667 -0.185 RESID 24 (W): C 176.496 176.496 175.345 1.151 RESID 24 (W): CA 58.238 58.238 56.712 1.526 RESID 24 (W): CB 29.189 29.189 28.528 0.661 RESID 24 (W): H 7.991 7.991 8.090 -0.099 RESID 25 (K): N 119.673 119.673 116.233 3.440 RESID 25 (K): HA 3.989 3.989 4.223 -0.234 RESID 25 (K): C 176.770 176.770 175.721 1.049 RESID 25 (K): CA 57.467 57.467 56.056 1.411 RESID 25 (K): CB 31.953 31.953 30.640 1.313 RESID 25 (K): H 7.588 7.588 7.442 0.146 RESID 26 (S): N 114.157 114.157 114.019 0.138 RESID 26 (S): HA 4.462 4.462 4.569 -0.107 RESID 26 (S): C 175.126 175.126 174.316 0.810 RESID 26 (S): CA 58.673 58.673 58.983 -0.310 RESID 26 (S): CB 63.801 63.801 63.734 0.067 RESID 26 (S): H 7.823 7.823 7.574 0.249 RESID 27 (S): N 117.353 117.353 114.204 3.149 RESID 27 (S): HA 4.288 4.288 4.720 -0.432 RESID 27 (S): C 175.598 175.598 174.001 1.597 RESID 27 (S): CA 60.216 60.216 58.643 1.573 RESID 27 (S): CB 63.684 63.684 63.752 -0.068 RESID 27 (S): H 8.178 8.178 7.970 0.208 RESID 28 (G): N 110.249 110.249 107.519 2.730 RESID 28 (G): C 174.667 174.667 173.711 0.956 RESID 28 (G): CA 46.276 46.276 44.858 1.417 RESID 28 (G): H 8.359 8.359 8.093 0.266 RESID 29 (A): N 121.959 121.959 121.348 0.611 RESID 29 (A): HA 4.328 4.328 4.651 -0.323 RESID 29 (A): C 177.873 177.873 177.404 0.469 RESID 29 (A): CA 53.261 53.261 52.670 0.591 RESID 29 (A): CB 19.637 19.637 19.766 -0.129 RESID 29 (A): H 7.931 7.931 8.040 -0.109 RESID 30 (L): N 117.460 117.460 119.639 -2.179 RESID 30 (L): HA 4.208 4.208 4.542 -0.334 RESID 30 (L): CA 57.392 57.392 55.637 1.755 RESID 30 (L): CB 42.605 42.605 42.470 0.135 RESID 30 (L): H 7.924 7.924 8.001 -0.077 RESID 31 (I): N 117.379 117.379 118.044 -0.665 RESID 31 (I): HA 3.923 3.923 4.416 -0.493 RESID 31 (I): CA 66.011 66.011 62.706 3.305 RESID 31 (I): CB 35.223 35.223 35.252 -0.029 RESID 31 (I): H 8.100 8.100 7.793 0.307 RESID 32 (P): HA 4.318 4.318 4.544 -0.226 RESID 32 (P): C 178.706 178.706 175.640 3.066 RESID 32 (P): CA 66.031 66.031 63.191 2.840 RESID 32 (P): CB 31.267 31.267 30.194 1.073 RESID 33 (A): N 119.040 119.040 121.160 -2.120 RESID 33 (A): HA 4.195 4.195 4.497 -0.302 RESID 33 (A): C 179.052 179.052 177.176 1.876 RESID 33 (A): CA 55.393 55.393 52.139 3.254 RESID 33 (A): CB 18.531 18.531 19.857 -1.326 RESID 33 (A): H 7.462 7.462 8.215 -0.753 RESID 34 (I): N 118.037 118.037 113.148 4.889 RESID 34 (I): HA 3.722 3.722 4.453 -0.731 RESID 34 (I): C 177.827 177.827 176.186 1.641 RESID 34 (I): CA 65.023 65.023 61.492 3.531 RESID 34 (I): CB 37.341 37.341 39.768 -2.427 RESID 34 (I): H 8.176 8.176 7.418 0.758 RESID 35 (Y): N 118.783 118.783 120.851 -2.068 RESID 35 (Y): HA 4.145 4.145 4.492 -0.347 RESID 35 (Y): C 178.062 178.062 176.219 1.843 RESID 35 (Y): CA 61.548 61.548 60.316 1.232 RESID 35 (Y): CB 37.742 37.742 38.528 -0.786 RESID 35 (Y): H 8.306 8.306 7.788 0.518 RESID 36 (M): N 118.068 118.068 116.740 1.328 RESID 36 (M): HA 4.317 4.317 4.702 -0.385 RESID 36 (M): C 178.183 178.183 176.496 1.687 RESID 36 (M): CA 58.533 58.533 55.992 2.541 RESID 36 (M): CB 32.288 32.288 32.456 -0.168 RESID 36 (M): H 8.090 8.090 7.868 0.222 RESID 37 (L): N 120.316 120.316 120.400 -0.084 RESID 37 (L): HA 4.115 4.115 4.206 -0.091 RESID 37 (L): C 178.353 178.353 177.683 0.670 RESID 37 (L): CA 58.330 58.330 56.285 2.045 RESID 37 (L): CB 41.914 41.914 41.360 0.554 RESID 37 (L): H 8.106 8.106 8.054 0.052 RESID 38 (V): N 118.385 118.385 115.803 2.582 RESID 38 (V): HA 3.529 3.529 4.023 -0.494 RESID 38 (V): C 178.216 178.216 176.005 2.211 RESID 38 (V): CA 67.042 67.042 62.726 4.316 RESID 38 (V): CB 31.625 31.625 33.043 -1.418 RESID 38 (V): H 8.305 8.305 7.280 1.025 RESID 39 (F): N 120.216 120.216 120.086 0.130 RESID 39 (F): HA 4.261 4.261 4.451 -0.190 RESID 39 (F): C 178.597 178.597 174.676 3.921 RESID 39 (F): CA 61.320 61.320 58.889 2.431 RESID 39 (F): CB 38.889 38.889 39.193 -0.304 RESID 39 (F): H 8.196 8.196 8.106 0.090 RESID 40 (L): N 120.772 120.772 118.730 2.042 RESID 40 (L): HA 4.050 4.050 4.338 -0.288 RESID 40 (L): C 179.666 179.666 176.057 3.609 RESID 40 (L): CA 57.906 57.906 55.066 2.840 RESID 40 (L): CB 42.340 42.340 43.129 -0.789 RESID 40 (L): H 8.452 8.452 7.778 0.674 RESID 41 (L): N 119.185 119.185 115.756 3.429 RESID 41 (L): HA 4.099 4.099 4.709 -0.610 RESID 41 (L): C 178.878 178.878 178.053 0.825 RESID 41 (L): CA 57.386 57.386 55.546 1.840 RESID 41 (L): CB 41.855 41.855 42.394 -0.539 RESID 41 (L): H 8.435 8.435 7.211 1.224 RESID 42 (G): N 105.718 105.718 106.566 -0.848 RESID 42 (G): C 174.908 174.908 174.305 0.603 RESID 42 (G): CA 46.642 46.642 46.862 -0.220 RESID 42 (G): H 8.208 8.208 7.842 0.366 RESID 43 (T): N 111.959 111.959 112.445 -0.486 RESID 43 (T): HA 4.348 4.348 4.236 0.112 RESID 43 (T): C 175.665 175.665 173.887 1.778 RESID 43 (T): CA 63.097 63.097 60.875 2.222 RESID 43 (T): CB 69.867 69.867 69.190 0.677 RESID 43 (T): H 7.789 7.789 7.270 0.519 RESID 44 (T): N 113.271 113.271 117.388 -4.117 RESID 44 (T): HA 4.308 4.308 3.909 0.399 RESID 44 (T): C 175.754 175.754 175.263 0.491 RESID 44 (T): CA 63.194 63.194 63.357 -0.163 RESID 44 (T): CB 70.171 70.171 67.588 2.583 RESID 44 (T): H 7.833 7.833 8.515 -0.682 RESID 45 (G): N 109.879 109.879 109.619 0.260 RESID 45 (G): C 175.221 175.221 175.840 -0.619 RESID 45 (G): CA 46.539 46.539 45.781 0.759 RESID 45 (G): H 8.259 8.259 8.089 0.170 RESID 46 (N): N 117.998 117.998 122.034 -4.036 RESID 46 (N): HA 4.612 4.612 4.507 0.105 RESID 46 (N): C 176.215 176.215 177.102 -0.887 RESID 46 (N): CA 54.840 54.840 55.213 -0.373 RESID 46 (N): CB 38.566 38.566 38.022 0.544 RESID 46 (N): H 8.235 8.235 8.639 -0.404 RESID 47 (G): N 106.990 106.990 106.617 0.373 RESID 47 (G): C 174.659 174.659 174.822 -0.163 RESID 47 (G): CA 46.979 46.979 45.918 1.061 RESID 47 (G): H 8.425 8.425 8.258 0.167 RESID 48 (L): N 120.699 120.699 120.704 -0.005 RESID 48 (L): HA 4.300 4.300 4.422 -0.122 RESID 48 (L): C 179.482 179.482 176.541 2.941 RESID 48 (L): CA 57.445 57.445 56.154 1.291 RESID 48 (L): CB 41.566 41.566 41.395 0.171 RESID 48 (L): H 7.956 7.956 7.942 0.014 RESID 49 (V): N 120.101 120.101 116.657 3.444 RESID 49 (V): HA 3.879 3.879 4.114 -0.235 RESID 49 (V): C 177.535 177.535 176.191 1.344 RESID 49 (V): CA 65.862 65.862 63.594 2.268 RESID 49 (V): CB 31.779 31.779 32.753 -0.974 RESID 49 (V): H 7.919 7.919 7.487 0.432 RESID 50 (L): N 119.268 119.268 121.001 -1.733 RESID 50 (L): HA 4.043 4.043 4.505 -0.462 RESID 50 (L): CA 57.845 57.845 57.476 0.369 RESID 50 (L): CB 41.877 41.877 43.184 -1.307 RESID 50 (L): H 7.731 7.731 7.697 0.034 RESID 51 (W): N 118.033 118.033 120.560 -2.527 RESID 51 (W): HA 4.592 4.592 4.360 0.232 RESID 51 (W): C 177.302 177.302 176.834 0.468 RESID 51 (W): CA 59.789 59.789 59.990 -0.201 RESID 51 (W): CB 30.207 30.207 29.152 1.055 RESID 51 (W): H 8.070 8.070 7.902 0.168 RESID 52 (T): N 113.014 113.014 113.858 -0.844 RESID 52 (T): HA 3.746 3.746 3.980 -0.234 RESID 52 (T): C 176.361 176.361 176.315 0.046 RESID 52 (T): CA 66.443 66.443 65.007 1.436 RESID 52 (T): CB 69.017 69.017 69.247 -0.230 RESID 52 (T): H 8.101 8.101 7.625 0.476 RESID 53 (V): N 120.231 120.231 121.246 -1.015 RESID 53 (V): HA 3.678 3.678 3.794 -0.116 RESID 53 (V): C 177.482 177.482 177.071 0.411 RESID 53 (V): CA 66.158 66.158 65.840 0.318 RESID 53 (V): CB 31.767 31.767 31.869 -0.102 RESID 53 (V): H 7.905 7.905 7.509 0.396 RESID 54 (F): N 118.609 118.609 116.158 2.451 RESID 54 (F): HA 4.233 4.233 4.486 -0.253 RESID 54 (F): CA 60.666 60.666 58.006 2.660 RESID 54 (F): CB 39.258 39.258 38.772 0.486 RESID 54 (F): H 8.025 8.025 7.633 0.392 RESID 55 (R): N 117.305 117.305 119.967 -2.662 RESID 55 (R): HA 3.808 3.808 4.167 -0.359 RESID 55 (R): CA 57.710 57.710 57.168 0.542 RESID 55 (R): CB 29.663 29.663 31.064 -1.401 RESID 55 (R): H 8.025 8.025 7.552 0.473 RESID 56 (K): N 118.321 118.321 120.309 -1.988 RESID 56 (K): HA 4.170 4.170 4.239 -0.069 RESID 56 (K): CA 57.440 57.440 58.408 -0.969 RESID 56 (K): CB 32.929 32.929 31.518 1.411 RESID 56 (K): H 7.717 7.717 8.396 -0.679 RESID 57 (K): N 118.349 118.349 118.989 -0.640 RESID 57 (K): HA 4.289 4.289 4.064 0.225 RESID 57 (K): C 176.891 176.891 177.207 -0.316 RESID 57 (K): CA 56.373 56.373 57.907 -1.534 RESID 57 (K): CB 32.864 32.864 32.186 0.678 RESID 57 (K): H 7.872 7.872 8.130 -0.258 RESID 58 (G): N 107.442 107.442 107.394 0.048 RESID 58 (G): C 173.263 173.263 173.961 -0.698 RESID 58 (G): CA 45.557 45.557 45.383 0.174 RESID 58 (G): H 8.060 8.060 7.587 0.473 RESID 59 (H): N 116.928 116.928 121.944 -5.016 RESID 59 (H): HA 4.668 4.668 4.265 0.403 RESID 59 (H): C 173.935 173.935 175.110 -1.175 RESID 59 (H): CA 55.085 55.085 58.723 -3.638 RESID 59 (H): CB 29.223 29.223 30.252 -1.029 RESID 59 (H): H 8.076 8.076 8.866 -0.790 RESID 60 (H): N 119.187 119.187 113.751 5.436 RESID 60 (H): HA 4.671 4.671 4.462 0.209 RESID 60 (H): C 173.926 173.926 174.918 -0.992 RESID 60 (H): CA 55.429 55.429 56.336 -0.907 RESID 60 (H): CB 29.157 29.157 30.086 -0.929 RESID 60 (H): H 8.547 8.547 7.920 0.627 RESID 61 (H): N 120.017 120.017 121.294 -1.277 RESID 61 (H): HA 4.667 4.667 3.877 0.790 RESID 61 (H): C 173.994 173.994 175.308 -1.314 RESID 61 (H): CA 55.433 55.433 55.621 -0.188 RESID 61 (H): CB 29.201 29.201 27.865 1.336 RESID 61 (H): H 8.662 8.662 8.628 0.034 RESID 62 (H): N 120.463 120.463 119.247 1.216 RESID 62 (H): HA 4.657 4.657 4.289 0.368 RESID 62 (H): C 173.939 173.939 175.978 -2.039 RESID 62 (H): CA 55.376 55.376 57.843 -2.467 RESID 62 (H): CB 29.291 29.291 29.641 -0.350 RESID 62 (H): H 8.729 8.729 6.991 1.738 RESID 63 (H): N 120.370 120.370 118.726 1.644 RESID 63 (H): HA 4.658 4.658 4.880 -0.222 RESID 63 (H): C 173.564 173.564 173.820 -0.256 RESID 63 (H): CA 55.608 55.608 56.335 -0.727 RESID 63 (H): CB 29.365 29.365 30.480 -1.115 RESID 63 (H): H 8.619 8.619 8.827 -0.208 N HA C CA CB H RESID 3 (E): 1.888 -0.025 0.039 0.104 -0.393 -0.052 RESID 4 (G): 1.755 ----- 0.937 0.676 ----- 0.672 RESID 5 (G): -1.191 ----- -0.467 0.822 ----- 0.036 RESID 6 (D): -3.143 -0.007 0.592 0.152 -0.879 -0.588 RESID 7 (F): 5.851 -0.322 1.321 1.312 0.501 0.937 RESID 8 (D): -0.957 -0.161 0.181 -0.237 -0.503 -0.255 RESID 9 (N): -0.133 -0.125 0.271 -0.363 -0.555 -0.153 RESID 10 (Y): 1.634 0.199 1.847 0.623 -0.679 -0.009 RESID 11 (Y): 6.556 0.333 1.295 -0.478 2.531 0.016 RESID 12 (G): 4.922 ----- -0.754 -1.049 ----- -0.730 RESID 13 (A): 2.006 -0.060 1.298 0.229 0.120 0.090 RESID 14 (D): -0.371 1.053 0.784 -0.228 0.028 -0.200 RESID 15 (N): 1.076 0.285 -0.480 -0.721 0.880 0.056 RESID 16 (Q): -1.147 0.148 0.900 -0.422 1.069 0.071 RESID 17 (S): 2.230 -0.083 0.484 -0.305 -0.584 0.284 RESID 18 (E): -2.521 -0.015 -0.588 0.087 1.107 -0.186 RESID 19 (C): -0.704 -0.080 -1.379 -0.430 -1.073 -0.123 RESID 20 (E): 3.451 -0.105 -1.754 -2.016 0.218 -0.040 RESID 21 (Y): 0.941 0.309 -1.254 -3.252 -0.366 -0.048 RESID 22 (T): 8.281 -0.634 0.386 0.210 -0.726 0.084 RESID 23 (D): -0.067 -0.075 -0.090 -0.400 -1.304 -0.132 RESID 24 (W): 3.713 -0.185 1.151 1.526 0.661 -0.099 RESID 25 (K): 3.440 -0.234 1.049 1.411 1.313 0.146 RESID 26 (S): 0.138 -0.107 0.810 -0.310 0.067 0.249 RESID 27 (S): 3.149 -0.432 1.597 1.573 -0.068 0.208 RESID 28 (G): 2.730 ----- 0.956 1.417 ----- 0.266 RESID 29 (A): 0.611 -0.323 0.469 0.591 -0.129 -0.109 RESID 30 (L): -2.179 -0.334 ----- 1.755 0.135 -0.077 RESID 31 (I): -0.665 -0.493 ----- 3.305 -0.029 0.307 RESID 32 (P): ----- -0.226 3.066 2.840 1.073 ----- RESID 33 (A): -2.120 -0.302 1.876 3.254 -1.326 -0.753 RESID 34 (I): 4.889 -0.731 1.641 3.531 -2.427 0.758 RESID 35 (Y): -2.068 -0.347 1.843 1.232 -0.786 0.518 RESID 36 (M): 1.328 -0.385 1.687 2.541 -0.168 0.222 RESID 37 (L): -0.084 -0.091 0.670 2.045 0.554 0.052 RESID 38 (V): 2.582 -0.494 2.211 4.316 -1.418 1.025 RESID 39 (F): 0.130 -0.190 3.921 2.431 -0.304 0.090 RESID 40 (L): 2.042 -0.288 3.609 2.840 -0.789 0.674 RESID 41 (L): 3.429 -0.610 0.825 1.840 -0.539 1.224 RESID 42 (G): -0.848 ----- 0.603 -0.220 ----- 0.366 RESID 43 (T): -0.486 0.112 1.778 2.222 0.677 0.519 RESID 44 (T): -4.117 0.399 0.491 -0.163 2.583 -0.682 RESID 45 (G): 0.260 ----- -0.619 0.759 ----- 0.170 RESID 46 (N): -4.036 0.105 -0.887 -0.373 0.544 -0.404 RESID 47 (G): 0.373 ----- -0.163 1.061 ----- 0.167 RESID 48 (L): -0.005 -0.122 2.941 1.291 0.171 0.014 RESID 49 (V): 3.444 -0.235 1.344 2.268 -0.974 0.432 RESID 50 (L): -1.733 -0.462 ----- 0.369 -1.307 0.034 RESID 51 (W): -2.527 0.232 0.468 -0.201 1.055 0.168 RESID 52 (T): -0.844 -0.234 0.046 1.436 -0.230 0.476 RESID 53 (V): -1.015 -0.116 0.411 0.318 -0.102 0.396 RESID 54 (F): 2.451 -0.253 ----- 2.660 0.486 0.392 RESID 55 (R): -2.662 -0.359 ----- 0.542 -1.401 0.473 RESID 56 (K): -1.988 -0.069 ----- -0.969 1.411 -0.679 RESID 57 (K): -0.640 0.225 -0.316 -1.534 0.678 -0.258 RESID 58 (G): 0.048 ----- -0.698 0.174 ----- 0.473 RESID 59 (H): -5.016 0.403 -1.175 -3.638 -1.029 -0.790 RESID 60 (H): 5.436 0.209 -0.992 -0.907 -0.929 0.627 RESID 61 (H): -1.277 0.790 -1.314 -0.188 1.336 0.034 RESID 62 (H): 1.216 0.368 -2.039 -2.467 -0.350 1.738 RESID 63 (H): 1.644 -0.222 -0.256 -0.727 -1.115 -0.208 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 61 Average Difference: -0.669 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 65 Average Difference: 0.087 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.385 ppm Count: 56 Average Difference: -0.550 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.659 ppm Count: 62 Average Difference: -0.549 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 54 Average Difference: 0.052 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 61 Average Difference: -0.132 +/- 0.469 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.612 2.933 RESID 2 (E): HA 4.386 4.386 4.436 -0.050 RESID 2 (E): C 175.742 175.742 175.326 0.416 RESID 2 (E): CA 56.363 56.363 56.331 0.032 RESID 2 (E): CB 29.755 29.755 29.892 -0.137 RESID 2 (E): H 8.765 8.765 8.470 0.295 RESID 3 (E): N 122.227 122.227 117.117 5.110 RESID 3 (E): HA 4.333 4.333 4.128 0.205 RESID 3 (E): C 176.636 176.636 175.271 1.365 RESID 3 (E): CA 56.488 56.488 57.050 -0.562 RESID 3 (E): CB 29.757 29.757 28.486 1.271 RESID 3 (E): H 8.550 8.550 8.315 0.235 RESID 4 (G): N 110.108 110.108 105.470 4.638 RESID 4 (G): C 174.548 174.548 174.327 0.221 RESID 4 (G): CA 45.475 45.475 45.185 0.290 RESID 4 (G): H 8.453 8.453 7.944 0.509 RESID 5 (G): N 108.466 108.466 109.650 -1.184 RESID 5 (G): C 173.790 173.790 173.754 0.036 RESID 5 (G): CA 45.364 45.364 46.720 -1.356 RESID 5 (G): H 8.168 8.168 8.214 -0.046 RESID 6 (D): N 119.764 119.764 120.893 -1.129 RESID 6 (D): HA 4.583 4.583 4.879 -0.296 RESID 6 (D): C 175.811 175.811 175.237 0.574 RESID 6 (D): CA 53.992 53.992 54.209 -0.217 RESID 6 (D): CB 40.257 40.257 41.835 -1.578 RESID 6 (D): H 8.187 8.187 8.442 -0.255 RESID 7 (F): N 119.941 119.941 120.760 -0.819 RESID 7 (F): HA 4.566 4.566 4.714 -0.148 RESID 7 (F): C 175.636 175.636 174.312 1.324 RESID 7 (F): CA 58.071 58.071 58.410 -0.339 RESID 7 (F): CB 39.319 39.319 40.494 -1.175 RESID 7 (F): H 8.103 8.103 7.640 0.463 RESID 8 (D): N 120.418 120.418 120.838 -0.420 RESID 8 (D): HA 4.537 4.537 4.457 0.080 RESID 8 (D): C 175.548 175.548 174.627 0.921 RESID 8 (D): CA 54.373 54.373 54.178 0.195 RESID 8 (D): CB 40.386 40.386 40.697 -0.311 RESID 8 (D): H 8.177 8.177 8.520 -0.343 RESID 9 (N): N 118.260 118.260 116.781 1.479 RESID 9 (N): HA 4.587 4.587 4.700 -0.113 RESID 9 (N): C 174.782 174.782 175.048 -0.266 RESID 9 (N): CA 53.397 53.397 53.682 -0.285 RESID 9 (N): CB 38.762 38.762 39.299 -0.537 RESID 9 (N): H 8.057 8.057 8.094 -0.037 RESID 10 (Y): N 120.145 120.145 120.391 -0.246 RESID 10 (Y): HA 4.439 4.439 4.412 0.027 RESID 10 (Y): C 175.520 175.520 175.195 0.325 RESID 10 (Y): CA 58.369 58.369 58.843 -0.474 RESID 10 (Y): CB 38.749 38.749 38.817 -0.068 RESID 10 (Y): H 7.951 7.951 7.879 0.072 RESID 11 (Y): N 121.223 121.223 120.148 1.075 RESID 11 (Y): HA 4.499 4.499 4.056 0.443 RESID 11 (Y): C 175.974 175.974 175.724 0.250 RESID 11 (Y): CA 58.073 58.073 59.697 -1.624 RESID 11 (Y): CB 38.671 38.671 35.892 2.779 RESID 11 (Y): H 7.971 7.971 8.190 -0.219 RESID 12 (G): N 109.861 109.861 111.829 -1.968 RESID 12 (G): C 173.775 173.775 172.596 1.179 RESID 12 (G): CA 45.380 45.380 45.306 0.074 RESID 12 (G): H 7.769 7.769 7.948 -0.179 RESID 13 (A): N 123.378 123.378 122.762 0.616 RESID 13 (A): HA 4.302 4.302 4.318 -0.016 RESID 13 (A): C 177.509 177.509 175.498 2.011 RESID 13 (A): CA 52.627 52.627 52.356 0.271 RESID 13 (A): CB 19.444 19.444 20.196 -0.752 RESID 13 (A): H 7.975 7.975 8.195 -0.220 RESID 14 (D): N 118.494 118.494 117.457 1.037 RESID 14 (D): HA 4.634 4.634 4.364 0.270 RESID 14 (D): C 175.747 175.747 174.322 1.425 RESID 14 (D): CA 54.002 54.002 54.419 -0.417 RESID 14 (D): CB 40.162 40.162 40.304 -0.143 RESID 14 (D): H 8.307 8.307 8.531 -0.224 RESID 15 (N): N 118.834 118.834 115.416 3.418 RESID 15 (N): HA 4.662 4.662 4.367 0.295 RESID 15 (N): C 175.258 175.258 175.710 -0.452 RESID 15 (N): CA 53.515 53.515 53.888 -0.373 RESID 15 (N): CB 38.757 38.757 36.871 1.886 RESID 15 (N): H 8.221 8.221 8.518 -0.297 RESID 16 (Q): N 120.413 120.413 120.768 -0.355 RESID 16 (Q): HA 4.355 4.355 4.138 0.217 RESID 16 (Q): C 176.096 176.096 176.200 -0.104 RESID 16 (Q): CA 56.240 56.240 57.960 -1.720 RESID 16 (Q): CB 29.370 29.370 28.974 0.396 RESID 16 (Q): H 8.295 8.295 8.777 -0.482 RESID 17 (S): N 116.692 116.692 109.019 7.673 RESID 17 (S): HA 4.428 4.428 4.363 0.065 RESID 17 (S): C 174.523 174.523 173.687 0.836 RESID 17 (S): CA 58.683 58.683 58.849 -0.167 RESID 17 (S): CB 63.794 63.794 63.877 -0.083 RESID 17 (S): H 8.267 8.267 7.818 0.449 RESID 18 (E): N 122.142 122.142 122.072 0.070 RESID 18 (E): HA 4.363 4.363 4.331 0.032 RESID 18 (E): C 175.937 175.937 176.291 -0.354 RESID 18 (E): CA 56.305 56.305 56.837 -0.531 RESID 18 (E): CB 29.506 29.506 30.472 -0.966 RESID 18 (E): H 8.330 8.330 8.119 0.211 RESID 19 (C): N 120.077 120.077 116.206 3.871 RESID 19 (C): HA 4.432 4.432 4.269 0.163 RESID 19 (C): C 174.442 174.442 174.977 -0.535 RESID 19 (C): CA 58.613 58.613 60.317 -1.704 RESID 19 (C): CB 27.999 27.999 27.235 0.764 RESID 19 (C): H 8.276 8.276 8.448 -0.172 RESID 20 (E): N 123.369 123.369 120.710 2.659 RESID 20 (E): HA 4.303 4.303 4.277 0.026 RESID 20 (E): C 175.858 175.858 174.927 0.931 RESID 20 (E): CA 56.457 56.457 56.539 -0.082 RESID 20 (E): CB 29.150 29.150 28.329 0.821 RESID 20 (E): H 8.400 8.400 8.352 0.048 RESID 21 (Y): N 119.980 119.980 120.764 -0.784 RESID 21 (Y): HA 4.544 4.544 4.669 -0.125 RESID 21 (Y): C 175.669 175.669 174.406 1.263 RESID 21 (Y): CA 58.103 58.103 58.071 0.032 RESID 21 (Y): CB 38.677 38.677 39.605 -0.928 RESID 21 (Y): H 7.991 7.991 7.837 0.154 RESID 22 (T): N 113.984 113.984 112.995 0.989 RESID 22 (T): HA 4.164 4.164 4.186 -0.022 RESID 22 (T): C 174.259 174.259 173.207 1.052 RESID 22 (T): CA 62.381 62.381 64.142 -1.761 RESID 22 (T): CB 69.551 69.551 66.986 2.565 RESID 22 (T): H 7.821 7.821 8.631 -0.810 RESID 23 (D): N 121.930 121.930 118.611 3.319 RESID 23 (D): HA 4.671 4.671 5.025 -0.354 RESID 23 (D): C 176.164 176.164 175.314 0.850 RESID 23 (D): CA 53.681 53.681 54.107 -0.426 RESID 23 (D): CB 39.606 39.606 42.681 -3.075 RESID 23 (D): H 8.106 8.106 8.439 -0.333 RESID 24 (W): N 121.947 121.947 117.976 3.971 RESID 24 (W): HA 4.482 4.482 4.904 -0.422 RESID 24 (W): C 176.496 176.496 174.874 1.622 RESID 24 (W): CA 58.238 58.238 56.370 1.868 RESID 24 (W): CB 29.189 29.189 29.150 0.039 RESID 24 (W): H 7.991 7.991 8.231 -0.240 RESID 25 (K): N 119.673 119.673 114.739 4.934 RESID 25 (K): HA 3.989 3.989 4.219 -0.230 RESID 25 (K): C 176.770 176.770 175.781 0.989 RESID 25 (K): CA 57.467 57.467 56.135 1.332 RESID 25 (K): CB 31.953 31.953 32.171 -0.218 RESID 25 (K): H 7.588 7.588 7.527 0.061 RESID 26 (S): N 114.157 114.157 115.615 -1.458 RESID 26 (S): HA 4.462 4.462 4.366 0.096 RESID 26 (S): C 175.126 175.126 174.938 0.188 RESID 26 (S): CA 58.673 58.673 58.365 0.308 RESID 26 (S): CB 63.801 63.801 63.642 0.158 RESID 26 (S): H 7.823 7.823 7.855 -0.032 RESID 27 (S): N 117.353 117.353 115.900 1.453 RESID 27 (S): HA 4.288 4.288 4.542 -0.254 RESID 27 (S): C 175.598 175.598 174.525 1.073 RESID 27 (S): CA 60.216 60.216 58.469 1.747 RESID 27 (S): CB 63.684 63.684 63.910 -0.226 RESID 27 (S): H 8.178 8.178 8.089 0.089 RESID 28 (G): N 110.249 110.249 108.510 1.739 RESID 28 (G): C 174.667 174.667 173.225 1.442 RESID 28 (G): CA 46.276 46.276 45.303 0.973 RESID 28 (G): H 8.359 8.359 7.852 0.507 RESID 29 (A): N 121.959 121.959 122.298 -0.339 RESID 29 (A): HA 4.328 4.328 4.497 -0.169 RESID 29 (A): C 177.873 177.873 176.711 1.162 RESID 29 (A): CA 53.261 53.261 53.379 -0.118 RESID 29 (A): CB 19.637 19.637 19.908 -0.271 RESID 29 (A): H 7.931 7.931 8.218 -0.287 RESID 30 (L): N 117.460 117.460 113.617 3.843 RESID 30 (L): HA 4.208 4.208 4.527 -0.319 RESID 30 (L): CA 57.392 57.392 55.751 1.641 RESID 30 (L): CB 42.605 42.605 42.737 -0.132 RESID 30 (L): H 7.924 7.924 7.664 0.260 RESID 31 (I): N 117.379 117.379 120.801 -3.422 RESID 31 (I): HA 3.923 3.923 4.221 -0.298 RESID 31 (I): CA 66.011 66.011 62.783 3.228 RESID 31 (I): CB 35.223 35.223 34.870 0.353 RESID 31 (I): H 8.100 8.100 8.251 -0.151 RESID 32 (P): HA 4.318 4.318 4.624 -0.306 RESID 32 (P): C 178.706 178.706 175.718 2.988 RESID 32 (P): CA 66.031 66.031 63.197 2.834 RESID 32 (P): CB 31.267 31.267 30.227 1.040 RESID 33 (A): N 119.040 119.040 121.257 -2.217 RESID 33 (A): HA 4.195 4.195 4.505 -0.310 RESID 33 (A): C 179.052 179.052 177.271 1.781 RESID 33 (A): CA 55.393 55.393 52.589 2.804 RESID 33 (A): CB 18.531 18.531 20.350 -1.819 RESID 33 (A): H 7.462 7.462 7.976 -0.514 RESID 34 (I): N 118.037 118.037 113.784 4.253 RESID 34 (I): HA 3.722 3.722 4.331 -0.609 RESID 34 (I): C 177.827 177.827 176.826 1.001 RESID 34 (I): CA 65.023 65.023 62.172 2.850 RESID 34 (I): CB 37.341 37.341 39.826 -2.485 RESID 34 (I): H 8.176 8.176 7.444 0.732 RESID 35 (Y): N 118.783 118.783 120.678 -1.895 RESID 35 (Y): HA 4.145 4.145 4.422 -0.277 RESID 35 (Y): C 178.062 178.062 176.489 1.573 RESID 35 (Y): CA 61.548 61.548 61.318 0.230 RESID 35 (Y): CB 37.742 37.742 38.778 -1.036 RESID 35 (Y): H 8.306 8.306 7.749 0.557 RESID 36 (M): N 118.068 118.068 118.457 -0.389 RESID 36 (M): HA 4.317 4.317 4.584 -0.267 RESID 36 (M): C 178.183 178.183 177.770 0.413 RESID 36 (M): CA 58.533 58.533 57.425 1.108 RESID 36 (M): CB 32.288 32.288 32.518 -0.230 RESID 36 (M): H 8.090 8.090 7.987 0.103 RESID 37 (L): N 120.316 120.316 118.625 1.691 RESID 37 (L): HA 4.115 4.115 4.177 -0.062 RESID 37 (L): C 178.353 178.353 176.992 1.361 RESID 37 (L): CA 58.330 58.330 56.619 1.711 RESID 37 (L): CB 41.914 41.914 41.007 0.907 RESID 37 (L): H 8.106 8.106 8.132 -0.026 RESID 38 (V): N 118.385 118.385 116.869 1.516 RESID 38 (V): HA 3.529 3.529 3.983 -0.454 RESID 38 (V): C 178.216 178.216 176.471 1.745 RESID 38 (V): CA 67.042 67.042 63.167 3.874 RESID 38 (V): CB 31.625 31.625 32.245 -0.620 RESID 38 (V): H 8.305 8.305 7.360 0.945 RESID 39 (F): N 120.216 120.216 120.960 -0.744 RESID 39 (F): HA 4.261 4.261 4.056 0.205 RESID 39 (F): C 178.597 178.597 176.012 2.585 RESID 39 (F): CA 61.320 61.320 62.557 -1.237 RESID 39 (F): CB 38.889 38.889 39.456 -0.567 RESID 39 (F): H 8.196 8.196 8.013 0.183 RESID 40 (L): N 120.772 120.772 117.334 3.438 RESID 40 (L): HA 4.050 4.050 4.373 -0.323 RESID 40 (L): C 179.666 179.666 176.091 3.575 RESID 40 (L): CA 57.906 57.906 54.410 3.496 RESID 40 (L): CB 42.340 42.340 41.322 1.018 RESID 40 (L): H 8.452 8.452 7.611 0.841 RESID 41 (L): N 119.185 119.185 120.150 -0.965 RESID 41 (L): HA 4.099 4.099 4.516 -0.417 RESID 41 (L): C 178.878 178.878 176.295 2.583 RESID 41 (L): CA 57.386 57.386 56.387 0.999 RESID 41 (L): CB 41.855 41.855 42.942 -1.087 RESID 41 (L): H 8.435 8.435 8.122 0.313 RESID 42 (G): N 105.718 105.718 107.065 -1.347 RESID 42 (G): C 174.908 174.908 174.413 0.495 RESID 42 (G): CA 46.642 46.642 47.212 -0.570 RESID 42 (G): H 8.208 8.208 8.195 0.013 RESID 43 (T): N 111.959 111.959 113.678 -1.719 RESID 43 (T): HA 4.348 4.348 4.375 -0.027 RESID 43 (T): C 175.665 175.665 173.888 1.777 RESID 43 (T): CA 63.097 63.097 61.918 1.179 RESID 43 (T): CB 69.867 69.867 69.882 -0.015 RESID 43 (T): H 7.789 7.789 7.143 0.646 RESID 44 (T): N 113.271 113.271 118.177 -4.906 RESID 44 (T): HA 4.308 4.308 3.837 0.471 RESID 44 (T): C 175.754 175.754 175.374 0.380 RESID 44 (T): CA 63.194 63.194 63.379 -0.185 RESID 44 (T): CB 70.171 70.171 67.832 2.339 RESID 44 (T): H 7.833 7.833 8.531 -0.698 RESID 45 (G): N 109.879 109.879 109.706 0.173 RESID 45 (G): C 175.221 175.221 174.763 0.458 RESID 45 (G): CA 46.539 46.539 45.503 1.036 RESID 45 (G): H 8.259 8.259 7.858 0.401 RESID 46 (N): N 117.998 117.998 121.808 -3.810 RESID 46 (N): HA 4.612 4.612 4.723 -0.111 RESID 46 (N): C 176.215 176.215 175.045 1.170 RESID 46 (N): CA 54.840 54.840 53.240 1.600 RESID 46 (N): CB 38.566 38.566 38.028 0.538 RESID 46 (N): H 8.235 8.235 8.466 -0.231 RESID 47 (G): N 106.990 106.990 104.412 2.578 RESID 47 (G): C 174.659 174.659 173.727 0.932 RESID 47 (G): CA 46.979 46.979 45.104 1.875 RESID 47 (G): H 8.425 8.425 7.994 0.431 RESID 48 (L): N 120.699 120.699 120.353 0.346 RESID 48 (L): HA 4.300 4.300 4.795 -0.495 RESID 48 (L): C 179.482 179.482 176.004 3.478 RESID 48 (L): CA 57.445 57.445 55.209 2.236 RESID 48 (L): CB 41.566 41.566 41.816 -0.249 RESID 48 (L): H 7.956 7.956 8.150 -0.194 RESID 49 (V): N 120.101 120.101 119.341 0.760 RESID 49 (V): HA 3.879 3.879 4.034 -0.155 RESID 49 (V): C 177.535 177.535 176.219 1.316 RESID 49 (V): CA 65.862 65.862 64.014 1.848 RESID 49 (V): CB 31.779 31.779 32.568 -0.789 RESID 49 (V): H 7.919 7.919 7.918 0.001 RESID 50 (L): N 119.268 119.268 116.384 2.884 RESID 50 (L): HA 4.043 4.043 4.565 -0.522 RESID 50 (L): CA 57.845 57.845 56.669 1.176 RESID 50 (L): CB 41.877 41.877 42.022 -0.145 RESID 50 (L): H 7.731 7.731 7.918 -0.187 RESID 51 (W): N 118.033 118.033 120.754 -2.721 RESID 51 (W): HA 4.592 4.592 4.714 -0.122 RESID 51 (W): C 177.302 177.302 175.770 1.532 RESID 51 (W): CA 59.789 59.789 58.242 1.547 RESID 51 (W): CB 30.207 30.207 29.039 1.168 RESID 51 (W): H 8.070 8.070 8.322 -0.252 RESID 52 (T): N 113.014 113.014 113.765 -0.751 RESID 52 (T): HA 3.746 3.746 4.367 -0.621 RESID 52 (T): C 176.361 176.361 175.374 0.987 RESID 52 (T): CA 66.443 66.443 63.764 2.679 RESID 52 (T): CB 69.017 69.017 69.106 -0.089 RESID 52 (T): H 8.101 8.101 7.783 0.318 RESID 53 (V): N 120.231 120.231 122.144 -1.913 RESID 53 (V): HA 3.678 3.678 3.653 0.025 RESID 53 (V): C 177.482 177.482 176.828 0.654 RESID 53 (V): CA 66.158 66.158 66.311 -0.153 RESID 53 (V): CB 31.767 31.767 31.472 0.295 RESID 53 (V): H 7.905 7.905 7.439 0.466 RESID 54 (F): N 118.609 118.609 118.772 -0.163 RESID 54 (F): HA 4.233 4.233 3.971 0.262 RESID 54 (F): CA 60.666 60.666 60.594 0.071 RESID 54 (F): CB 39.258 39.258 38.796 0.462 RESID 54 (F): H 8.025 8.025 7.830 0.195 RESID 55 (R): N 117.305 117.305 118.550 -1.245 RESID 55 (R): HA 3.808 3.808 3.332 0.476 RESID 55 (R): CA 57.710 57.710 57.568 0.142 RESID 55 (R): CB 29.663 29.663 30.218 -0.555 RESID 55 (R): H 8.025 8.025 7.715 0.310 RESID 56 (K): N 118.321 118.321 119.240 -0.919 RESID 56 (K): HA 4.170 4.170 3.928 0.242 RESID 56 (K): CA 57.440 57.440 58.967 -1.527 RESID 56 (K): CB 32.929 32.929 31.963 0.966 RESID 56 (K): H 7.717 7.717 8.158 -0.441 RESID 57 (K): N 118.349 118.349 115.930 2.419 RESID 57 (K): HA 4.289 4.289 4.114 0.175 RESID 57 (K): C 176.891 176.891 176.918 -0.027 RESID 57 (K): CA 56.373 56.373 56.846 -0.473 RESID 57 (K): CB 32.864 32.864 33.097 -0.233 RESID 57 (K): H 7.872 7.872 7.363 0.509 RESID 58 (G): N 107.442 107.442 107.757 -0.315 RESID 58 (G): C 173.263 173.263 174.121 -0.858 RESID 58 (G): CA 45.557 45.557 44.510 1.047 RESID 58 (G): H 8.060 8.060 7.760 0.300 RESID 59 (H): N 116.928 116.928 121.871 -4.943 RESID 59 (H): HA 4.668 4.668 4.016 0.652 RESID 59 (H): C 173.935 173.935 173.901 0.034 RESID 59 (H): CA 55.085 55.085 56.868 -1.783 RESID 59 (H): CB 29.223 29.223 29.567 -0.344 RESID 59 (H): H 8.076 8.076 8.610 -0.534 RESID 60 (H): N 119.187 119.187 115.683 3.504 RESID 60 (H): HA 4.671 4.671 3.941 0.730 RESID 60 (H): C 173.926 173.926 174.728 -0.802 RESID 60 (H): CA 55.429 55.429 56.070 -0.641 RESID 60 (H): CB 29.157 29.157 29.174 -0.017 RESID 60 (H): H 8.547 8.547 7.523 1.024 RESID 61 (H): N 120.017 120.017 116.999 3.018 RESID 61 (H): HA 4.667 4.667 4.166 0.501 RESID 61 (H): C 173.994 173.994 174.176 -0.182 RESID 61 (H): CA 55.433 55.433 57.128 -1.695 RESID 61 (H): CB 29.201 29.201 26.727 2.474 RESID 61 (H): H 8.662 8.662 7.839 0.823 RESID 62 (H): N 120.463 120.463 124.774 -4.311 RESID 62 (H): HA 4.657 4.657 4.734 -0.077 RESID 62 (H): C 173.939 173.939 174.615 -0.676 RESID 62 (H): CA 55.376 55.376 55.857 -0.481 RESID 62 (H): CB 29.291 29.291 29.317 -0.026 RESID 62 (H): H 8.729 8.729 8.619 0.110 RESID 63 (H): N 120.370 120.370 126.133 -5.763 RESID 63 (H): HA 4.658 4.658 4.509 0.149 RESID 63 (H): C 173.564 173.564 174.691 -1.127 RESID 63 (H): CA 55.608 55.608 55.980 -0.372 RESID 63 (H): CB 29.365 29.365 29.989 -0.624 RESID 63 (H): H 8.619 8.619 8.857 -0.238 N HA C CA CB H RESID 3 (E): 5.110 0.205 1.365 -0.562 1.271 0.235 RESID 4 (G): 4.638 ----- 0.221 0.290 ----- 0.509 RESID 5 (G): -1.184 ----- 0.036 -1.356 ----- -0.046 RESID 6 (D): -1.129 -0.296 0.574 -0.217 -1.578 -0.255 RESID 7 (F): -0.819 -0.148 1.324 -0.339 -1.175 0.463 RESID 8 (D): -0.420 0.080 0.921 0.195 -0.311 -0.343 RESID 9 (N): 1.479 -0.113 -0.266 -0.285 -0.537 -0.037 RESID 10 (Y): -0.246 0.027 0.325 -0.474 -0.068 0.072 RESID 11 (Y): 1.075 0.443 0.250 -1.624 2.779 -0.219 RESID 12 (G): -1.968 ----- 1.179 0.074 ----- -0.179 RESID 13 (A): 0.616 -0.016 2.011 0.271 -0.752 -0.220 RESID 14 (D): 1.037 0.270 1.425 -0.417 -0.143 -0.224 RESID 15 (N): 3.418 0.295 -0.452 -0.373 1.886 -0.297 RESID 16 (Q): -0.355 0.217 -0.104 -1.720 0.396 -0.482 RESID 17 (S): 7.673 0.065 0.836 -0.167 -0.083 0.449 RESID 18 (E): 0.070 0.032 -0.354 -0.531 -0.966 0.211 RESID 19 (C): 3.871 0.163 -0.535 -1.704 0.764 -0.172 RESID 20 (E): 2.659 0.026 0.931 -0.082 0.821 0.048 RESID 21 (Y): -0.784 -0.125 1.263 0.032 -0.928 0.154 RESID 22 (T): 0.989 -0.022 1.052 -1.761 2.565 -0.810 RESID 23 (D): 3.319 -0.354 0.850 -0.426 -3.075 -0.333 RESID 24 (W): 3.971 -0.422 1.622 1.868 0.039 -0.240 RESID 25 (K): 4.934 -0.230 0.989 1.332 -0.218 0.061 RESID 26 (S): -1.458 0.096 0.188 0.308 0.158 -0.032 RESID 27 (S): 1.453 -0.254 1.073 1.747 -0.226 0.089 RESID 28 (G): 1.739 ----- 1.442 0.973 ----- 0.507 RESID 29 (A): -0.339 -0.169 1.162 -0.118 -0.271 -0.287 RESID 30 (L): 3.843 -0.319 ----- 1.641 -0.132 0.260 RESID 31 (I): -3.422 -0.298 ----- 3.228 0.353 -0.151 RESID 32 (P): ----- -0.306 2.988 2.834 1.040 ----- RESID 33 (A): -2.217 -0.310 1.781 2.804 -1.819 -0.514 RESID 34 (I): 4.253 -0.609 1.001 2.850 -2.485 0.732 RESID 35 (Y): -1.895 -0.277 1.573 0.230 -1.036 0.557 RESID 36 (M): -0.389 -0.267 0.413 1.108 -0.230 0.103 RESID 37 (L): 1.691 -0.062 1.361 1.711 0.907 -0.026 RESID 38 (V): 1.516 -0.454 1.745 3.874 -0.620 0.945 RESID 39 (F): -0.744 0.205 2.585 -1.237 -0.567 0.183 RESID 40 (L): 3.438 -0.323 3.575 3.496 1.018 0.841 RESID 41 (L): -0.965 -0.417 2.583 0.999 -1.087 0.313 RESID 42 (G): -1.347 ----- 0.495 -0.570 ----- 0.013 RESID 43 (T): -1.719 -0.027 1.777 1.179 -0.015 0.646 RESID 44 (T): -4.906 0.471 0.380 -0.185 2.339 -0.698 RESID 45 (G): 0.173 ----- 0.458 1.036 ----- 0.401 RESID 46 (N): -3.810 -0.111 1.170 1.600 0.538 -0.231 RESID 47 (G): 2.578 ----- 0.932 1.875 ----- 0.431 RESID 48 (L): 0.346 -0.495 3.478 2.236 -0.249 -0.194 RESID 49 (V): 0.760 -0.155 1.316 1.848 -0.789 0.001 RESID 50 (L): 2.884 -0.522 ----- 1.176 -0.145 -0.187 RESID 51 (W): -2.721 -0.122 1.532 1.547 1.168 -0.252 RESID 52 (T): -0.751 -0.621 0.987 2.679 -0.089 0.318 RESID 53 (V): -1.913 0.025 0.654 -0.153 0.295 0.466 RESID 54 (F): -0.163 0.262 ----- 0.071 0.462 0.195 RESID 55 (R): -1.245 0.476 ----- 0.142 -0.555 0.310 RESID 56 (K): -0.919 0.242 ----- -1.527 0.966 -0.441 RESID 57 (K): 2.419 0.175 -0.027 -0.473 -0.233 0.509 RESID 58 (G): -0.315 ----- -0.858 1.047 ----- 0.300 RESID 59 (H): -4.943 0.652 0.034 -1.783 -0.344 -0.534 RESID 60 (H): 3.504 0.730 -0.802 -0.641 -0.017 1.024 RESID 61 (H): 3.018 0.501 -0.182 -1.695 2.474 0.823 RESID 62 (H): -4.311 -0.077 -0.676 -0.481 -0.026 0.110 RESID 63 (H): -5.763 0.149 -1.127 -0.372 -0.624 -0.238 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 61 Average Difference: -0.463 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 65 Average Difference: 0.025 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 56 Average Difference: -0.873 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 62 Average Difference: -0.437 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 54 Average Difference: -0.013 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 61 Average Difference: -0.081 +/- 0.405 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 124.181 -0.636 RESID 2 (E): HA 4.386 4.386 4.091 0.295 RESID 2 (E): C 175.742 175.742 176.411 -0.669 RESID 2 (E): CA 56.363 56.363 58.415 -2.052 RESID 2 (E): CB 29.755 29.755 30.015 -0.260 RESID 2 (E): H 8.765 8.765 8.805 -0.040 RESID 3 (E): N 122.227 122.227 116.893 5.334 RESID 3 (E): HA 4.333 4.333 4.443 -0.110 RESID 3 (E): C 176.636 176.636 175.411 1.225 RESID 3 (E): CA 56.488 56.488 56.560 -0.072 RESID 3 (E): CB 29.757 29.757 29.193 0.564 RESID 3 (E): H 8.550 8.550 8.332 0.218 RESID 4 (G): N 110.108 110.108 109.006 1.102 RESID 4 (G): C 174.548 174.548 174.108 0.440 RESID 4 (G): CA 45.475 45.475 45.561 -0.086 RESID 4 (G): H 8.453 8.453 7.985 0.468 RESID 5 (G): N 108.466 108.466 112.294 -3.828 RESID 5 (G): C 173.790 173.790 174.824 -1.034 RESID 5 (G): CA 45.364 45.364 44.839 0.525 RESID 5 (G): H 8.168 8.168 8.537 -0.369 RESID 6 (D): N 119.764 119.764 122.852 -3.088 RESID 6 (D): HA 4.583 4.583 4.650 -0.067 RESID 6 (D): C 175.811 175.811 175.696 0.115 RESID 6 (D): CA 53.992 53.992 54.007 -0.015 RESID 6 (D): CB 40.257 40.257 40.739 -0.482 RESID 6 (D): H 8.187 8.187 8.047 0.140 RESID 7 (F): N 119.941 119.941 120.186 -0.245 RESID 7 (F): HA 4.566 4.566 4.758 -0.192 RESID 7 (F): C 175.636 175.636 173.639 1.997 RESID 7 (F): CA 58.071 58.071 58.167 -0.096 RESID 7 (F): CB 39.319 39.319 39.875 -0.556 RESID 7 (F): H 8.103 8.103 7.942 0.161 RESID 8 (D): N 120.418 120.418 119.700 0.718 RESID 8 (D): HA 4.537 4.537 4.879 -0.342 RESID 8 (D): C 175.548 175.548 174.661 0.887 RESID 8 (D): CA 54.373 54.373 54.105 0.268 RESID 8 (D): CB 40.386 40.386 42.164 -1.778 RESID 8 (D): H 8.177 8.177 8.371 -0.194 RESID 9 (N): N 118.260 118.260 118.526 -0.266 RESID 9 (N): HA 4.587 4.587 4.810 -0.223 RESID 9 (N): C 174.782 174.782 175.042 -0.260 RESID 9 (N): CA 53.397 53.397 53.455 -0.058 RESID 9 (N): CB 38.762 38.762 39.599 -0.837 RESID 9 (N): H 8.057 8.057 7.921 0.136 RESID 10 (Y): N 120.145 120.145 121.146 -1.001 RESID 10 (Y): HA 4.439 4.439 4.046 0.393 RESID 10 (Y): C 175.520 175.520 173.354 2.166 RESID 10 (Y): CA 58.369 58.369 59.556 -1.187 RESID 10 (Y): CB 38.749 38.749 37.438 1.311 RESID 10 (Y): H 7.951 7.951 8.624 -0.673 RESID 11 (Y): N 121.223 121.223 118.394 2.829 RESID 11 (Y): HA 4.499 4.499 4.486 0.013 RESID 11 (Y): C 175.974 175.974 174.714 1.260 RESID 11 (Y): CA 58.073 58.073 57.386 0.687 RESID 11 (Y): CB 38.671 38.671 39.627 -0.956 RESID 11 (Y): H 7.971 7.971 7.532 0.439 RESID 12 (G): N 109.861 109.861 113.400 -3.539 RESID 12 (G): C 173.775 173.775 174.378 -0.603 RESID 12 (G): CA 45.380 45.380 45.553 -0.173 RESID 12 (G): H 7.769 7.769 8.073 -0.304 RESID 13 (A): N 123.378 123.378 121.464 1.914 RESID 13 (A): HA 4.302 4.302 4.689 -0.387 RESID 13 (A): C 177.509 177.509 176.169 1.340 RESID 13 (A): CA 52.627 52.627 51.675 0.952 RESID 13 (A): CB 19.444 19.444 19.001 0.443 RESID 13 (A): H 7.975 7.975 7.829 0.146 RESID 14 (D): N 118.494 118.494 117.643 0.851 RESID 14 (D): HA 4.634 4.634 4.498 0.136 RESID 14 (D): C 175.747 175.747 174.430 1.317 RESID 14 (D): CA 54.002 54.002 54.261 -0.259 RESID 14 (D): CB 40.162 40.162 41.324 -1.162 RESID 14 (D): H 8.307 8.307 8.038 0.269 RESID 15 (N): N 118.834 118.834 116.557 2.277 RESID 15 (N): HA 4.662 4.662 5.154 -0.492 RESID 15 (N): C 175.258 175.258 175.513 -0.255 RESID 15 (N): CA 53.515 53.515 52.486 1.028 RESID 15 (N): CB 38.757 38.757 38.228 0.529 RESID 15 (N): H 8.221 8.221 7.554 0.667 RESID 16 (Q): N 120.413 120.413 119.735 0.678 RESID 16 (Q): HA 4.355 4.355 4.190 0.165 RESID 16 (Q): C 176.096 176.096 176.441 -0.345 RESID 16 (Q): CA 56.240 56.240 57.745 -1.505 RESID 16 (Q): CB 29.370 29.370 29.001 0.369 RESID 16 (Q): H 8.295 8.295 8.370 -0.075 RESID 17 (S): N 116.692 116.692 112.135 4.557 RESID 17 (S): HA 4.428 4.428 4.630 -0.202 RESID 17 (S): C 174.523 174.523 173.295 1.228 RESID 17 (S): CA 58.683 58.683 58.280 0.403 RESID 17 (S): CB 63.794 63.794 64.531 -0.737 RESID 17 (S): H 8.267 8.267 7.886 0.381 RESID 18 (E): N 122.142 122.142 120.257 1.885 RESID 18 (E): HA 4.363 4.363 4.663 -0.300 RESID 18 (E): C 175.937 175.937 175.606 0.331 RESID 18 (E): CA 56.305 56.305 55.892 0.413 RESID 18 (E): CB 29.506 29.506 32.421 -2.915 RESID 18 (E): H 8.330 8.330 7.833 0.497 RESID 19 (C): N 120.077 120.077 116.496 3.581 RESID 19 (C): HA 4.432 4.432 4.256 0.176 RESID 19 (C): C 174.442 174.442 174.398 0.044 RESID 19 (C): CA 58.613 58.613 60.131 -1.518 RESID 19 (C): CB 27.999 27.999 28.000 -0.001 RESID 19 (C): H 8.276 8.276 8.913 -0.637 RESID 20 (E): N 123.369 123.369 121.322 2.047 RESID 20 (E): HA 4.303 4.303 4.270 0.033 RESID 20 (E): C 175.858 175.858 174.602 1.256 RESID 20 (E): CA 56.457 56.457 55.971 0.486 RESID 20 (E): CB 29.150 29.150 28.610 0.540 RESID 20 (E): H 8.400 8.400 8.584 -0.184 RESID 21 (Y): N 119.980 119.980 120.851 -0.871 RESID 21 (Y): HA 4.544 4.544 4.708 -0.164 RESID 21 (Y): C 175.669 175.669 175.307 0.362 RESID 21 (Y): CA 58.103 58.103 57.317 0.786 RESID 21 (Y): CB 38.677 38.677 39.998 -1.321 RESID 21 (Y): H 7.991 7.991 7.726 0.265 RESID 22 (T): N 113.984 113.984 112.232 1.752 RESID 22 (T): HA 4.164 4.164 4.191 -0.027 RESID 22 (T): C 174.259 174.259 173.734 0.525 RESID 22 (T): CA 62.381 62.381 63.729 -1.348 RESID 22 (T): CB 69.551 69.551 68.275 1.276 RESID 22 (T): H 7.821 7.821 8.627 -0.806 RESID 23 (D): N 121.930 121.930 121.114 0.816 RESID 23 (D): HA 4.671 4.671 4.759 -0.088 RESID 23 (D): C 176.164 176.164 178.006 -1.842 RESID 23 (D): CA 53.681 53.681 55.495 -1.814 RESID 23 (D): CB 39.606 39.606 41.898 -2.292 RESID 23 (D): H 8.106 8.106 8.402 -0.296 RESID 24 (W): N 121.947 121.947 120.617 1.330 RESID 24 (W): HA 4.482 4.482 4.380 0.102 RESID 24 (W): C 176.496 176.496 175.655 0.841 RESID 24 (W): CA 58.238 58.238 59.375 -1.137 RESID 24 (W): CB 29.189 29.189 28.037 1.152 RESID 24 (W): H 7.991 7.991 8.495 -0.504 RESID 25 (K): N 119.673 119.673 113.889 5.784 RESID 25 (K): HA 3.989 3.989 4.106 -0.117 RESID 25 (K): C 176.770 176.770 175.314 1.456 RESID 25 (K): CA 57.467 57.467 54.474 2.993 RESID 25 (K): CB 31.953 31.953 30.974 0.979 RESID 25 (K): H 7.588 7.588 6.885 0.703 RESID 26 (S): N 114.157 114.157 115.282 -1.125 RESID 26 (S): HA 4.462 4.462 4.149 0.313 RESID 26 (S): C 175.126 175.126 174.903 0.223 RESID 26 (S): CA 58.673 58.673 59.439 -0.766 RESID 26 (S): CB 63.801 63.801 62.413 1.388 RESID 26 (S): H 7.823 7.823 7.994 -0.171 RESID 27 (S): N 117.353 117.353 115.609 1.744 RESID 27 (S): HA 4.288 4.288 4.641 -0.353 RESID 27 (S): C 175.598 175.598 173.978 1.620 RESID 27 (S): CA 60.216 60.216 58.181 2.035 RESID 27 (S): CB 63.684 63.684 64.258 -0.574 RESID 27 (S): H 8.178 8.178 7.825 0.353 RESID 28 (G): N 110.249 110.249 107.822 2.427 RESID 28 (G): C 174.667 174.667 173.155 1.512 RESID 28 (G): CA 46.276 46.276 45.627 0.649 RESID 28 (G): H 8.359 8.359 8.306 0.053 RESID 29 (A): N 121.959 121.959 121.842 0.117 RESID 29 (A): HA 4.328 4.328 4.540 -0.212 RESID 29 (A): C 177.873 177.873 176.570 1.303 RESID 29 (A): CA 53.261 53.261 53.503 -0.242 RESID 29 (A): CB 19.637 19.637 19.452 0.185 RESID 29 (A): H 7.931 7.931 7.808 0.123 RESID 30 (L): N 117.460 117.460 114.364 3.096 RESID 30 (L): HA 4.208 4.208 4.676 -0.468 RESID 30 (L): CA 57.392 57.392 54.899 2.493 RESID 30 (L): CB 42.605 42.605 42.557 0.048 RESID 30 (L): H 7.924 7.924 7.704 0.220 RESID 31 (I): N 117.379 117.379 121.249 -3.870 RESID 31 (I): HA 3.923 3.923 4.295 -0.372 RESID 31 (I): CA 66.011 66.011 63.602 2.409 RESID 31 (I): CB 35.223 35.223 36.521 -1.298 RESID 31 (I): H 8.100 8.100 7.976 0.124 RESID 32 (P): HA 4.318 4.318 4.575 -0.257 RESID 32 (P): C 178.706 178.706 176.467 2.239 RESID 32 (P): CA 66.031 66.031 63.431 2.600 RESID 32 (P): CB 31.267 31.267 31.033 0.234 RESID 33 (A): N 119.040 119.040 119.658 -0.618 RESID 33 (A): HA 4.195 4.195 4.417 -0.222 RESID 33 (A): C 179.052 179.052 177.225 1.827 RESID 33 (A): CA 55.393 55.393 52.913 2.480 RESID 33 (A): CB 18.531 18.531 19.227 -0.696 RESID 33 (A): H 7.462 7.462 7.963 -0.501 RESID 34 (I): N 118.037 118.037 114.295 3.742 RESID 34 (I): HA 3.722 3.722 4.204 -0.482 RESID 34 (I): C 177.827 177.827 176.632 1.195 RESID 34 (I): CA 65.023 65.023 62.323 2.700 RESID 34 (I): CB 37.341 37.341 40.099 -2.758 RESID 34 (I): H 8.176 8.176 7.374 0.802 RESID 35 (Y): N 118.783 118.783 120.468 -1.685 RESID 35 (Y): HA 4.145 4.145 4.489 -0.344 RESID 35 (Y): C 178.062 178.062 176.185 1.877 RESID 35 (Y): CA 61.548 61.548 60.402 1.146 RESID 35 (Y): CB 37.742 37.742 37.825 -0.083 RESID 35 (Y): H 8.306 8.306 8.019 0.287 RESID 36 (M): N 118.068 118.068 116.213 1.855 RESID 36 (M): HA 4.317 4.317 4.620 -0.303 RESID 36 (M): C 178.183 178.183 176.939 1.244 RESID 36 (M): CA 58.533 58.533 56.291 2.242 RESID 36 (M): CB 32.288 32.288 32.828 -0.540 RESID 36 (M): H 8.090 8.090 7.845 0.245 RESID 37 (L): N 120.316 120.316 120.629 -0.313 RESID 37 (L): HA 4.115 4.115 4.236 -0.121 RESID 37 (L): C 178.353 178.353 177.024 1.329 RESID 37 (L): CA 58.330 58.330 56.817 1.513 RESID 37 (L): CB 41.914 41.914 41.026 0.888 RESID 37 (L): H 8.106 8.106 8.306 -0.200 RESID 38 (V): N 118.385 118.385 117.605 0.780 RESID 38 (V): HA 3.529 3.529 4.042 -0.513 RESID 38 (V): C 178.216 178.216 177.185 1.031 RESID 38 (V): CA 67.042 67.042 63.750 3.292 RESID 38 (V): CB 31.625 31.625 32.179 -0.554 RESID 38 (V): H 8.305 8.305 7.272 1.033 RESID 39 (F): N 120.216 120.216 122.187 -1.971 RESID 39 (F): HA 4.261 4.261 4.175 0.086 RESID 39 (F): C 178.597 178.597 177.130 1.467 RESID 39 (F): CA 61.320 61.320 62.642 -1.322 RESID 39 (F): CB 38.889 38.889 39.447 -0.558 RESID 39 (F): H 8.196 8.196 8.186 0.010 RESID 40 (L): N 120.772 120.772 119.096 1.676 RESID 40 (L): HA 4.050 4.050 4.344 -0.294 RESID 40 (L): C 179.666 179.666 175.615 4.051 RESID 40 (L): CA 57.906 57.906 54.582 3.324 RESID 40 (L): CB 42.340 42.340 40.767 1.573 RESID 40 (L): H 8.452 8.452 7.905 0.547 RESID 41 (L): N 119.185 119.185 121.114 -1.929 RESID 41 (L): HA 4.099 4.099 4.464 -0.365 RESID 41 (L): C 178.878 178.878 176.590 2.288 RESID 41 (L): CA 57.386 57.386 56.460 0.926 RESID 41 (L): CB 41.855 41.855 43.360 -1.505 RESID 41 (L): H 8.435 8.435 7.576 0.859 RESID 42 (G): N 105.718 105.718 105.814 -0.096 RESID 42 (G): C 174.908 174.908 174.789 0.119 RESID 42 (G): CA 46.642 46.642 47.190 -0.548 RESID 42 (G): H 8.208 8.208 8.266 -0.058 RESID 43 (T): N 111.959 111.959 113.932 -1.973 RESID 43 (T): HA 4.348 4.348 4.296 0.052 RESID 43 (T): C 175.665 175.665 174.602 1.063 RESID 43 (T): CA 63.097 63.097 62.190 0.907 RESID 43 (T): CB 69.867 69.867 69.438 0.429 RESID 43 (T): H 7.789 7.789 7.361 0.428 RESID 44 (T): N 113.271 113.271 114.778 -1.507 RESID 44 (T): HA 4.308 4.308 3.882 0.426 RESID 44 (T): C 175.754 175.754 175.503 0.251 RESID 44 (T): CA 63.194 63.194 63.540 -0.346 RESID 44 (T): CB 70.171 70.171 68.229 1.942 RESID 44 (T): H 7.833 7.833 8.468 -0.635 RESID 45 (G): N 109.879 109.879 109.729 0.150 RESID 45 (G): C 175.221 175.221 174.102 1.119 RESID 45 (G): CA 46.539 46.539 44.919 1.620 RESID 45 (G): H 8.259 8.259 8.016 0.243 RESID 46 (N): N 117.998 117.998 115.670 2.328 RESID 46 (N): HA 4.612 4.612 4.953 -0.341 RESID 46 (N): C 176.215 176.215 175.675 0.540 RESID 46 (N): CA 54.840 54.840 52.936 1.904 RESID 46 (N): CB 38.566 38.566 39.389 -0.823 RESID 46 (N): H 8.235 8.235 8.527 -0.292 RESID 47 (G): N 106.990 106.990 107.804 -0.814 RESID 47 (G): C 174.659 174.659 174.635 0.024 RESID 47 (G): CA 46.979 46.979 45.728 1.251 RESID 47 (G): H 8.425 8.425 7.843 0.582 RESID 48 (L): N 120.699 120.699 116.497 4.202 RESID 48 (L): HA 4.300 4.300 4.636 -0.336 RESID 48 (L): C 179.482 179.482 176.537 2.945 RESID 48 (L): CA 57.445 57.445 54.387 3.058 RESID 48 (L): CB 41.566 41.566 41.917 -0.351 RESID 48 (L): H 7.956 7.956 7.643 0.314 RESID 49 (V): N 120.101 120.101 116.757 3.344 RESID 49 (V): HA 3.879 3.879 4.008 -0.129 RESID 49 (V): C 177.535 177.535 175.600 1.935 RESID 49 (V): CA 65.862 65.862 63.434 2.428 RESID 49 (V): CB 31.779 31.779 32.798 -1.019 RESID 49 (V): H 7.919 7.919 7.638 0.281 RESID 50 (L): N 119.268 119.268 118.956 0.312 RESID 50 (L): HA 4.043 4.043 4.430 -0.387 RESID 50 (L): CA 57.845 57.845 56.348 1.497 RESID 50 (L): CB 41.877 41.877 43.567 -1.690 RESID 50 (L): H 7.731 7.731 7.415 0.316 RESID 51 (W): N 118.033 118.033 121.066 -3.033 RESID 51 (W): HA 4.592 4.592 4.343 0.249 RESID 51 (W): C 177.302 177.302 177.474 -0.172 RESID 51 (W): CA 59.789 59.789 60.455 -0.666 RESID 51 (W): CB 30.207 30.207 29.202 1.005 RESID 51 (W): H 8.070 8.070 7.904 0.166 RESID 52 (T): N 113.014 113.014 114.814 -1.800 RESID 52 (T): HA 3.746 3.746 3.570 0.176 RESID 52 (T): C 176.361 176.361 176.264 0.097 RESID 52 (T): CA 66.443 66.443 64.484 1.960 RESID 52 (T): CB 69.017 69.017 67.829 1.188 RESID 52 (T): H 8.101 8.101 8.167 -0.066 RESID 53 (V): N 120.231 120.231 120.920 -0.689 RESID 53 (V): HA 3.678 3.678 3.635 0.043 RESID 53 (V): C 177.482 177.482 177.259 0.223 RESID 53 (V): CA 66.158 66.158 66.143 0.015 RESID 53 (V): CB 31.767 31.767 31.075 0.692 RESID 53 (V): H 7.905 7.905 8.512 -0.607 RESID 54 (F): N 118.609 118.609 117.170 1.439 RESID 54 (F): HA 4.233 4.233 4.456 -0.223 RESID 54 (F): CA 60.666 60.666 57.865 2.801 RESID 54 (F): CB 39.258 39.258 38.428 0.830 RESID 54 (F): H 8.025 8.025 7.698 0.327 RESID 55 (R): N 117.305 117.305 119.265 -1.960 RESID 55 (R): HA 3.808 3.808 4.136 -0.328 RESID 55 (R): CA 57.710 57.710 57.360 0.350 RESID 55 (R): CB 29.663 29.663 31.583 -1.920 RESID 55 (R): H 8.025 8.025 7.506 0.519 RESID 56 (K): N 118.321 118.321 118.658 -0.337 RESID 56 (K): HA 4.170 4.170 4.052 0.118 RESID 56 (K): CA 57.440 57.440 58.554 -1.115 RESID 56 (K): CB 32.929 32.929 32.041 0.888 RESID 56 (K): H 7.717 7.717 7.608 0.109 RESID 57 (K): N 118.349 118.349 118.079 0.270 RESID 57 (K): HA 4.289 4.289 4.111 0.178 RESID 57 (K): C 176.891 176.891 176.286 0.605 RESID 57 (K): CA 56.373 56.373 56.708 -0.335 RESID 57 (K): CB 32.864 32.864 32.867 -0.003 RESID 57 (K): H 7.872 7.872 7.872 -0.000 RESID 58 (G): N 107.442 107.442 106.978 0.464 RESID 58 (G): C 173.263 173.263 174.393 -1.130 RESID 58 (G): CA 45.557 45.557 44.732 0.825 RESID 58 (G): H 8.060 8.060 7.046 1.014 RESID 59 (H): N 116.928 116.928 123.192 -6.264 RESID 59 (H): HA 4.668 4.668 4.257 0.411 RESID 59 (H): C 173.935 173.935 174.704 -0.769 RESID 59 (H): CA 55.085 55.085 58.028 -2.943 RESID 59 (H): CB 29.223 29.223 29.797 -0.574 RESID 59 (H): H 8.076 8.076 8.603 -0.527 RESID 60 (H): N 119.187 119.187 117.953 1.234 RESID 60 (H): HA 4.671 4.671 4.083 0.588 RESID 60 (H): C 173.926 173.926 174.914 -0.988 RESID 60 (H): CA 55.429 55.429 55.709 -0.280 RESID 60 (H): CB 29.157 29.157 30.177 -1.020 RESID 60 (H): H 8.547 8.547 7.979 0.568 RESID 61 (H): N 120.017 120.017 114.544 5.473 RESID 61 (H): HA 4.667 4.667 4.916 -0.249 RESID 61 (H): C 173.994 173.994 173.485 0.509 RESID 61 (H): CA 55.433 55.433 55.713 -0.280 RESID 61 (H): CB 29.201 29.201 28.840 0.361 RESID 61 (H): H 8.662 8.662 7.739 0.923 RESID 62 (H): N 120.463 120.463 121.937 -1.474 RESID 62 (H): HA 4.657 4.657 4.395 0.262 RESID 62 (H): C 173.939 173.939 174.718 -0.779 RESID 62 (H): CA 55.376 55.376 55.645 -0.269 RESID 62 (H): CB 29.291 29.291 30.031 -0.740 RESID 62 (H): H 8.729 8.729 8.523 0.206 RESID 63 (H): N 120.370 120.370 120.271 0.099 RESID 63 (H): HA 4.658 4.658 4.200 0.458 RESID 63 (H): C 173.564 173.564 174.687 -1.123 RESID 63 (H): CA 55.608 55.608 56.809 -1.202 RESID 63 (H): CB 29.365 29.365 29.340 0.024 RESID 63 (H): H 8.619 8.619 8.303 0.316 N HA C CA CB H RESID 3 (E): 5.334 -0.110 1.225 -0.072 0.564 0.218 RESID 4 (G): 1.102 ----- 0.440 -0.086 ----- 0.468 RESID 5 (G): -3.828 ----- -1.034 0.525 ----- -0.369 RESID 6 (D): -3.088 -0.067 0.115 -0.015 -0.482 0.140 RESID 7 (F): -0.245 -0.192 1.997 -0.096 -0.556 0.161 RESID 8 (D): 0.718 -0.342 0.887 0.268 -1.778 -0.194 RESID 9 (N): -0.266 -0.223 -0.260 -0.058 -0.837 0.136 RESID 10 (Y): -1.001 0.393 2.166 -1.187 1.311 -0.673 RESID 11 (Y): 2.829 0.013 1.260 0.687 -0.956 0.439 RESID 12 (G): -3.539 ----- -0.603 -0.173 ----- -0.304 RESID 13 (A): 1.914 -0.387 1.340 0.952 0.443 0.146 RESID 14 (D): 0.851 0.136 1.317 -0.259 -1.162 0.269 RESID 15 (N): 2.277 -0.492 -0.255 1.028 0.529 0.667 RESID 16 (Q): 0.678 0.165 -0.345 -1.505 0.369 -0.075 RESID 17 (S): 4.557 -0.202 1.228 0.403 -0.737 0.381 RESID 18 (E): 1.885 -0.300 0.331 0.413 -2.915 0.497 RESID 19 (C): 3.581 0.176 0.044 -1.518 -0.001 -0.637 RESID 20 (E): 2.047 0.033 1.256 0.486 0.540 -0.184 RESID 21 (Y): -0.871 -0.164 0.362 0.786 -1.321 0.265 RESID 22 (T): 1.752 -0.027 0.525 -1.348 1.276 -0.806 RESID 23 (D): 0.816 -0.088 -1.842 -1.814 -2.292 -0.296 RESID 24 (W): 1.330 0.102 0.841 -1.137 1.152 -0.504 RESID 25 (K): 5.784 -0.117 1.456 2.993 0.979 0.703 RESID 26 (S): -1.125 0.313 0.223 -0.766 1.388 -0.171 RESID 27 (S): 1.744 -0.353 1.620 2.035 -0.574 0.353 RESID 28 (G): 2.427 ----- 1.512 0.649 ----- 0.053 RESID 29 (A): 0.117 -0.212 1.303 -0.242 0.185 0.123 RESID 30 (L): 3.096 -0.468 ----- 2.493 0.048 0.220 RESID 31 (I): -3.870 -0.372 ----- 2.409 -1.298 0.124 RESID 32 (P): ----- -0.257 2.239 2.600 0.234 ----- RESID 33 (A): -0.618 -0.222 1.827 2.480 -0.696 -0.501 RESID 34 (I): 3.742 -0.482 1.195 2.700 -2.758 0.802 RESID 35 (Y): -1.685 -0.344 1.877 1.146 -0.083 0.287 RESID 36 (M): 1.855 -0.303 1.244 2.242 -0.540 0.245 RESID 37 (L): -0.313 -0.121 1.329 1.513 0.888 -0.200 RESID 38 (V): 0.780 -0.513 1.031 3.292 -0.554 1.033 RESID 39 (F): -1.971 0.086 1.467 -1.322 -0.558 0.010 RESID 40 (L): 1.676 -0.294 4.051 3.324 1.573 0.547 RESID 41 (L): -1.929 -0.365 2.288 0.926 -1.505 0.859 RESID 42 (G): -0.096 ----- 0.119 -0.548 ----- -0.058 RESID 43 (T): -1.973 0.052 1.063 0.907 0.429 0.428 RESID 44 (T): -1.507 0.426 0.251 -0.346 1.942 -0.635 RESID 45 (G): 0.150 ----- 1.119 1.620 ----- 0.243 RESID 46 (N): 2.328 -0.341 0.540 1.904 -0.823 -0.292 RESID 47 (G): -0.814 ----- 0.024 1.251 ----- 0.582 RESID 48 (L): 4.202 -0.336 2.945 3.058 -0.351 0.314 RESID 49 (V): 3.344 -0.129 1.935 2.428 -1.019 0.281 RESID 50 (L): 0.312 -0.387 ----- 1.497 -1.690 0.316 RESID 51 (W): -3.033 0.249 -0.172 -0.666 1.005 0.166 RESID 52 (T): -1.800 0.176 0.097 1.960 1.188 -0.066 RESID 53 (V): -0.689 0.043 0.223 0.015 0.692 -0.607 RESID 54 (F): 1.439 -0.223 ----- 2.801 0.830 0.327 RESID 55 (R): -1.960 -0.328 ----- 0.350 -1.920 0.519 RESID 56 (K): -0.337 0.118 ----- -1.115 0.888 0.109 RESID 57 (K): 0.270 0.178 0.605 -0.335 -0.003 -0.000 RESID 58 (G): 0.464 ----- -1.130 0.825 ----- 1.014 RESID 59 (H): -6.264 0.411 -0.769 -2.943 -0.574 -0.527 RESID 60 (H): 1.234 0.588 -0.988 -0.280 -1.020 0.568 RESID 61 (H): 5.473 -0.249 0.509 -0.280 0.361 0.923 RESID 62 (H): -1.474 0.262 -0.779 -0.269 -0.740 0.206 RESID 63 (H): 0.099 0.458 -1.123 -1.202 0.024 0.316 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 61 Average Difference: -0.447 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 65 Average Difference: 0.084 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 56 Average Difference: -0.705 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 62 Average Difference: -0.538 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 54 Average Difference: 0.207 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 61 Average Difference: -0.136 +/- 0.432 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 122.442 1.103 RESID 2 (E): HA 4.386 4.386 4.546 -0.160 RESID 2 (E): C 175.742 175.742 175.760 -0.018 RESID 2 (E): CA 56.363 56.363 56.457 -0.094 RESID 2 (E): CB 29.755 29.755 29.360 0.395 RESID 2 (E): H 8.765 8.765 8.516 0.249 RESID 3 (E): N 122.227 122.227 123.241 -1.014 RESID 3 (E): HA 4.333 4.333 4.018 0.315 RESID 3 (E): C 176.636 176.636 176.891 -0.255 RESID 3 (E): CA 56.488 56.488 57.985 -1.497 RESID 3 (E): CB 29.757 29.757 29.866 -0.109 RESID 3 (E): H 8.550 8.550 8.711 -0.161 RESID 4 (G): N 110.108 110.108 107.409 2.699 RESID 4 (G): C 174.548 174.548 174.023 0.525 RESID 4 (G): CA 45.475 45.475 44.705 0.770 RESID 4 (G): H 8.453 8.453 8.331 0.122 RESID 5 (G): N 108.466 108.466 107.041 1.425 RESID 5 (G): C 173.790 173.790 173.781 0.009 RESID 5 (G): CA 45.364 45.364 44.699 0.665 RESID 5 (G): H 8.168 8.168 7.876 0.292 RESID 6 (D): N 119.764 119.764 119.321 0.443 RESID 6 (D): HA 4.583 4.583 4.717 -0.134 RESID 6 (D): C 175.811 175.811 177.075 -1.264 RESID 6 (D): CA 53.992 53.992 54.395 -0.403 RESID 6 (D): CB 40.257 40.257 41.530 -1.273 RESID 6 (D): H 8.187 8.187 8.323 -0.136 RESID 7 (F): N 119.941 119.941 119.368 0.573 RESID 7 (F): HA 4.566 4.566 4.249 0.317 RESID 7 (F): C 175.636 175.636 174.223 1.413 RESID 7 (F): CA 58.071 58.071 59.220 -1.149 RESID 7 (F): CB 39.319 39.319 38.254 1.065 RESID 7 (F): H 8.103 8.103 8.172 -0.069 RESID 8 (D): N 120.418 120.418 120.321 0.097 RESID 8 (D): HA 4.537 4.537 4.529 0.008 RESID 8 (D): C 175.548 175.548 174.835 0.713 RESID 8 (D): CA 54.373 54.373 54.010 0.364 RESID 8 (D): CB 40.386 40.386 41.141 -0.755 RESID 8 (D): H 8.177 8.177 8.092 0.085 RESID 9 (N): N 118.260 118.260 118.844 -0.584 RESID 9 (N): HA 4.587 4.587 4.673 -0.086 RESID 9 (N): C 174.782 174.782 174.139 0.643 RESID 9 (N): CA 53.397 53.397 53.213 0.184 RESID 9 (N): CB 38.762 38.762 38.279 0.483 RESID 9 (N): H 8.057 8.057 7.603 0.454 RESID 10 (Y): N 120.145 120.145 120.743 -0.598 RESID 10 (Y): HA 4.439 4.439 3.703 0.736 RESID 10 (Y): C 175.520 175.520 174.630 0.890 RESID 10 (Y): CA 58.369 58.369 59.494 -1.125 RESID 10 (Y): CB 38.749 38.749 36.417 2.332 RESID 10 (Y): H 7.951 7.951 8.532 -0.581 RESID 11 (Y): N 121.223 121.223 114.859 6.364 RESID 11 (Y): HA 4.499 4.499 3.811 0.688 RESID 11 (Y): C 175.974 175.974 176.343 -0.369 RESID 11 (Y): CA 58.073 58.073 57.651 0.423 RESID 11 (Y): CB 38.671 38.671 34.807 3.864 RESID 11 (Y): H 7.971 7.971 7.240 0.731 RESID 12 (G): N 109.861 109.861 104.741 5.120 RESID 12 (G): C 173.775 173.775 173.983 -0.208 RESID 12 (G): CA 45.380 45.380 46.178 -0.798 RESID 12 (G): H 7.769 7.769 8.527 -0.758 RESID 13 (A): N 123.378 123.378 122.046 1.332 RESID 13 (A): HA 4.302 4.302 4.461 -0.159 RESID 13 (A): C 177.509 177.509 175.896 1.613 RESID 13 (A): CA 52.627 52.627 52.591 0.036 RESID 13 (A): CB 19.444 19.444 19.718 -0.274 RESID 13 (A): H 7.975 7.975 8.211 -0.236 RESID 14 (D): N 118.494 118.494 119.391 -0.897 RESID 14 (D): HA 4.634 4.634 4.363 0.271 RESID 14 (D): C 175.747 175.747 174.354 1.393 RESID 14 (D): CA 54.002 54.002 55.001 -0.999 RESID 14 (D): CB 40.162 40.162 39.806 0.356 RESID 14 (D): H 8.307 8.307 8.711 -0.404 RESID 15 (N): N 118.834 118.834 116.472 2.362 RESID 15 (N): HA 4.662 4.662 4.860 -0.198 RESID 15 (N): C 175.258 175.258 176.271 -1.013 RESID 15 (N): CA 53.515 53.515 52.462 1.053 RESID 15 (N): CB 38.757 38.757 38.494 0.263 RESID 15 (N): H 8.221 8.221 8.271 -0.050 RESID 16 (Q): N 120.413 120.413 118.275 2.138 RESID 16 (Q): HA 4.355 4.355 4.302 0.053 RESID 16 (Q): C 176.096 176.096 175.679 0.417 RESID 16 (Q): CA 56.240 56.240 57.355 -1.115 RESID 16 (Q): CB 29.370 29.370 28.816 0.554 RESID 16 (Q): H 8.295 8.295 8.541 -0.246 RESID 17 (S): N 116.692 116.692 112.353 4.339 RESID 17 (S): HA 4.428 4.428 4.527 -0.099 RESID 17 (S): C 174.523 174.523 173.355 1.168 RESID 17 (S): CA 58.683 58.683 58.704 -0.021 RESID 17 (S): CB 63.794 63.794 63.410 0.384 RESID 17 (S): H 8.267 8.267 7.469 0.798 RESID 18 (E): N 122.142 122.142 122.249 -0.107 RESID 18 (E): HA 4.363 4.363 4.555 -0.192 RESID 18 (E): C 175.937 175.937 177.275 -1.338 RESID 18 (E): CA 56.305 56.305 57.984 -1.679 RESID 18 (E): CB 29.506 29.506 31.234 -1.728 RESID 18 (E): H 8.330 8.330 8.478 -0.148 RESID 19 (C): N 120.077 120.077 117.985 2.092 RESID 19 (C): HA 4.432 4.432 4.784 -0.352 RESID 19 (C): C 174.442 174.442 175.698 -1.256 RESID 19 (C): CA 58.613 58.613 57.972 0.641 RESID 19 (C): CB 27.999 27.999 29.876 -1.877 RESID 19 (C): H 8.276 8.276 7.819 0.457 RESID 20 (E): N 123.369 123.369 120.698 2.671 RESID 20 (E): HA 4.303 4.303 4.103 0.200 RESID 20 (E): C 175.858 175.858 176.612 -0.754 RESID 20 (E): CA 56.457 56.457 56.956 -0.499 RESID 20 (E): CB 29.150 29.150 28.835 0.315 RESID 20 (E): H 8.400 8.400 8.478 -0.078 RESID 21 (Y): N 119.980 119.980 119.079 0.901 RESID 21 (Y): HA 4.544 4.544 4.515 0.029 RESID 21 (Y): C 175.669 175.669 176.232 -0.563 RESID 21 (Y): CA 58.103 58.103 59.187 -1.084 RESID 21 (Y): CB 38.677 38.677 38.747 -0.070 RESID 21 (Y): H 7.991 7.991 7.979 0.012 RESID 22 (T): N 113.984 113.984 113.573 0.411 RESID 22 (T): HA 4.164 4.164 4.204 -0.040 RESID 22 (T): C 174.259 174.259 173.009 1.250 RESID 22 (T): CA 62.381 62.381 63.868 -1.487 RESID 22 (T): CB 69.551 69.551 67.146 2.405 RESID 22 (T): H 7.821 7.821 8.126 -0.305 RESID 23 (D): N 121.930 121.930 119.162 2.768 RESID 23 (D): HA 4.671 4.671 4.939 -0.268 RESID 23 (D): C 176.164 176.164 176.692 -0.528 RESID 23 (D): CA 53.681 53.681 54.212 -0.531 RESID 23 (D): CB 39.606 39.606 41.974 -2.368 RESID 23 (D): H 8.106 8.106 8.362 -0.256 RESID 24 (W): N 121.947 121.947 120.645 1.302 RESID 24 (W): HA 4.482 4.482 4.866 -0.384 RESID 24 (W): C 176.496 176.496 175.444 1.052 RESID 24 (W): CA 58.238 58.238 57.567 0.671 RESID 24 (W): CB 29.189 29.189 29.052 0.137 RESID 24 (W): H 7.991 7.991 8.521 -0.530 RESID 25 (K): N 119.673 119.673 117.522 2.151 RESID 25 (K): HA 3.989 3.989 3.956 0.033 RESID 25 (K): C 176.770 176.770 175.581 1.189 RESID 25 (K): CA 57.467 57.467 55.341 2.126 RESID 25 (K): CB 31.953 31.953 30.872 1.081 RESID 25 (K): H 7.588 7.588 7.487 0.101 RESID 26 (S): N 114.157 114.157 114.712 -0.555 RESID 26 (S): HA 4.462 4.462 4.361 0.101 RESID 26 (S): C 175.126 175.126 173.702 1.424 RESID 26 (S): CA 58.673 58.673 58.234 0.439 RESID 26 (S): CB 63.801 63.801 64.257 -0.457 RESID 26 (S): H 7.823 7.823 7.481 0.342 RESID 27 (S): N 117.353 117.353 116.181 1.172 RESID 27 (S): HA 4.288 4.288 4.361 -0.073 RESID 27 (S): C 175.598 175.598 173.962 1.636 RESID 27 (S): CA 60.216 60.216 59.734 0.482 RESID 27 (S): CB 63.684 63.684 62.501 1.183 RESID 27 (S): H 8.178 8.178 8.457 -0.279 RESID 28 (G): N 110.249 110.249 106.575 3.674 RESID 28 (G): C 174.667 174.667 173.260 1.407 RESID 28 (G): CA 46.276 46.276 45.416 0.860 RESID 28 (G): H 8.359 8.359 7.976 0.383 RESID 29 (A): N 121.959 121.959 121.617 0.342 RESID 29 (A): HA 4.328 4.328 4.403 -0.075 RESID 29 (A): C 177.873 177.873 176.322 1.551 RESID 29 (A): CA 53.261 53.261 53.385 -0.124 RESID 29 (A): CB 19.637 19.637 19.235 0.402 RESID 29 (A): H 7.931 7.931 7.957 -0.026 RESID 30 (L): N 117.460 117.460 118.791 -1.331 RESID 30 (L): HA 4.208 4.208 4.332 -0.124 RESID 30 (L): CA 57.392 57.392 55.912 1.480 RESID 30 (L): CB 42.605 42.605 42.134 0.471 RESID 30 (L): H 7.924 7.924 7.951 -0.027 RESID 31 (I): N 117.379 117.379 121.076 -3.697 RESID 31 (I): HA 3.923 3.923 4.247 -0.324 RESID 31 (I): CA 66.011 66.011 63.389 2.622 RESID 31 (I): CB 35.223 35.223 36.149 -0.926 RESID 31 (I): H 8.100 8.100 8.100 -0.000 RESID 32 (P): HA 4.318 4.318 4.594 -0.276 RESID 32 (P): C 178.706 178.706 175.816 2.890 RESID 32 (P): CA 66.031 66.031 63.224 2.807 RESID 32 (P): CB 31.267 31.267 30.304 0.963 RESID 33 (A): N 119.040 119.040 121.789 -2.749 RESID 33 (A): HA 4.195 4.195 4.489 -0.294 RESID 33 (A): C 179.052 179.052 177.065 1.987 RESID 33 (A): CA 55.393 55.393 52.326 3.067 RESID 33 (A): CB 18.531 18.531 20.328 -1.797 RESID 33 (A): H 7.462 7.462 7.912 -0.450 RESID 34 (I): N 118.037 118.037 112.169 5.868 RESID 34 (I): HA 3.722 3.722 4.377 -0.655 RESID 34 (I): C 177.827 177.827 175.884 1.943 RESID 34 (I): CA 65.023 65.023 62.124 2.899 RESID 34 (I): CB 37.341 37.341 39.517 -2.176 RESID 34 (I): H 8.176 8.176 7.424 0.752 RESID 35 (Y): N 118.783 118.783 120.612 -1.829 RESID 35 (Y): HA 4.145 4.145 4.405 -0.260 RESID 35 (Y): C 178.062 178.062 175.506 2.556 RESID 35 (Y): CA 61.548 61.548 60.587 0.961 RESID 35 (Y): CB 37.742 37.742 38.099 -0.357 RESID 35 (Y): H 8.306 8.306 7.822 0.484 RESID 36 (M): N 118.068 118.068 117.318 0.750 RESID 36 (M): HA 4.317 4.317 4.634 -0.317 RESID 36 (M): C 178.183 178.183 177.195 0.988 RESID 36 (M): CA 58.533 58.533 55.949 2.584 RESID 36 (M): CB 32.288 32.288 32.723 -0.435 RESID 36 (M): H 8.090 8.090 7.544 0.546 RESID 37 (L): N 120.316 120.316 120.302 0.014 RESID 37 (L): HA 4.115 4.115 4.150 -0.035 RESID 37 (L): C 178.353 178.353 177.267 1.086 RESID 37 (L): CA 58.330 58.330 57.196 1.134 RESID 37 (L): CB 41.914 41.914 40.838 1.076 RESID 37 (L): H 8.106 8.106 8.340 -0.234 RESID 38 (V): N 118.385 118.385 116.942 1.443 RESID 38 (V): HA 3.529 3.529 3.942 -0.413 RESID 38 (V): C 178.216 178.216 177.048 1.168 RESID 38 (V): CA 67.042 67.042 63.639 3.403 RESID 38 (V): CB 31.625 31.625 32.626 -1.001 RESID 38 (V): H 8.305 8.305 7.292 1.013 RESID 39 (F): N 120.216 120.216 121.938 -1.722 RESID 39 (F): HA 4.261 4.261 4.207 0.054 RESID 39 (F): C 178.597 178.597 175.924 2.673 RESID 39 (F): CA 61.320 61.320 62.746 -1.426 RESID 39 (F): CB 38.889 38.889 39.825 -0.936 RESID 39 (F): H 8.196 8.196 7.781 0.415 RESID 40 (L): N 120.772 120.772 117.490 3.282 RESID 40 (L): HA 4.050 4.050 4.379 -0.329 RESID 40 (L): C 179.666 179.666 176.074 3.592 RESID 40 (L): CA 57.906 57.906 54.530 3.376 RESID 40 (L): CB 42.340 42.340 41.229 1.111 RESID 40 (L): H 8.452 8.452 7.671 0.781 RESID 41 (L): N 119.185 119.185 120.283 -1.098 RESID 41 (L): HA 4.099 4.099 4.548 -0.449 RESID 41 (L): C 178.878 178.878 176.443 2.435 RESID 41 (L): CA 57.386 57.386 56.264 1.122 RESID 41 (L): CB 41.855 41.855 43.157 -1.302 RESID 41 (L): H 8.435 8.435 7.912 0.523 RESID 42 (G): N 105.718 105.718 107.179 -1.461 RESID 42 (G): C 174.908 174.908 174.345 0.563 RESID 42 (G): CA 46.642 46.642 47.218 -0.576 RESID 42 (G): H 8.208 8.208 8.295 -0.087 RESID 43 (T): N 111.959 111.959 112.771 -0.812 RESID 43 (T): HA 4.348 4.348 4.353 -0.005 RESID 43 (T): C 175.665 175.665 173.941 1.724 RESID 43 (T): CA 63.097 63.097 61.872 1.225 RESID 43 (T): CB 69.867 69.867 69.868 -0.001 RESID 43 (T): H 7.789 7.789 7.189 0.600 RESID 44 (T): N 113.271 113.271 118.262 -4.991 RESID 44 (T): HA 4.308 4.308 3.882 0.426 RESID 44 (T): C 175.754 175.754 175.647 0.107 RESID 44 (T): CA 63.194 63.194 63.796 -0.602 RESID 44 (T): CB 70.171 70.171 67.559 2.612 RESID 44 (T): H 7.833 7.833 8.614 -0.781 RESID 45 (G): N 109.879 109.879 110.040 -0.161 RESID 45 (G): C 175.221 175.221 174.863 0.358 RESID 45 (G): CA 46.539 46.539 45.794 0.745 RESID 45 (G): H 8.259 8.259 8.058 0.201 RESID 46 (N): N 117.998 117.998 121.314 -3.316 RESID 46 (N): HA 4.612 4.612 4.591 0.021 RESID 46 (N): C 176.215 176.215 176.211 0.004 RESID 46 (N): CA 54.840 54.840 54.473 0.367 RESID 46 (N): CB 38.566 38.566 38.203 0.364 RESID 46 (N): H 8.235 8.235 8.515 -0.280 RESID 47 (G): N 106.990 106.990 106.093 0.897 RESID 47 (G): C 174.659 174.659 174.214 0.445 RESID 47 (G): CA 46.979 46.979 45.567 1.412 RESID 47 (G): H 8.425 8.425 8.215 0.210 RESID 48 (L): N 120.699 120.699 117.847 2.852 RESID 48 (L): HA 4.300 4.300 4.818 -0.518 RESID 48 (L): C 179.482 179.482 176.453 3.029 RESID 48 (L): CA 57.445 57.445 55.665 1.780 RESID 48 (L): CB 41.566 41.566 40.729 0.837 RESID 48 (L): H 7.956 7.956 8.238 -0.282 RESID 49 (V): N 120.101 120.101 117.422 2.679 RESID 49 (V): HA 3.879 3.879 4.197 -0.318 RESID 49 (V): C 177.535 177.535 176.491 1.044 RESID 49 (V): CA 65.862 65.862 64.189 1.673 RESID 49 (V): CB 31.779 31.779 34.558 -2.779 RESID 49 (V): H 7.919 7.919 8.136 -0.217 RESID 50 (L): N 119.268 119.268 116.619 2.649 RESID 50 (L): HA 4.043 4.043 4.735 -0.692 RESID 50 (L): CA 57.845 57.845 56.839 1.006 RESID 50 (L): CB 41.877 41.877 42.610 -0.733 RESID 50 (L): H 7.731 7.731 7.640 0.091 RESID 51 (W): N 118.033 118.033 121.755 -3.722 RESID 51 (W): HA 4.592 4.592 4.746 -0.154 RESID 51 (W): C 177.302 177.302 176.396 0.906 RESID 51 (W): CA 59.789 59.789 58.631 1.158 RESID 51 (W): CB 30.207 30.207 29.703 0.504 RESID 51 (W): H 8.070 8.070 8.047 0.023 RESID 52 (T): N 113.014 113.014 115.729 -2.715 RESID 52 (T): HA 3.746 3.746 3.665 0.081 RESID 52 (T): C 176.361 176.361 175.950 0.411 RESID 52 (T): CA 66.443 66.443 65.512 0.931 RESID 52 (T): CB 69.017 69.017 68.456 0.561 RESID 52 (T): H 8.101 8.101 7.799 0.302 RESID 53 (V): N 120.231 120.231 120.475 -0.244 RESID 53 (V): HA 3.678 3.678 3.677 0.001 RESID 53 (V): C 177.482 177.482 177.510 -0.028 RESID 53 (V): CA 66.158 66.158 66.079 0.079 RESID 53 (V): CB 31.767 31.767 31.545 0.222 RESID 53 (V): H 7.905 7.905 7.907 -0.002 RESID 54 (F): N 118.609 118.609 116.090 2.519 RESID 54 (F): HA 4.233 4.233 4.211 0.022 RESID 54 (F): CA 60.666 60.666 60.431 0.235 RESID 54 (F): CB 39.258 39.258 38.879 0.379 RESID 54 (F): H 8.025 8.025 8.071 -0.046 RESID 55 (R): N 117.305 117.305 119.437 -2.132 RESID 55 (R): HA 3.808 3.808 3.973 -0.165 RESID 55 (R): CA 57.710 57.710 58.185 -0.475 RESID 55 (R): CB 29.663 29.663 30.653 -0.990 RESID 55 (R): H 8.025 8.025 7.548 0.477 RESID 56 (K): N 118.321 118.321 119.608 -1.287 RESID 56 (K): HA 4.170 4.170 3.913 0.257 RESID 56 (K): CA 57.440 57.440 58.979 -1.539 RESID 56 (K): CB 32.929 32.929 31.744 1.185 RESID 56 (K): H 7.717 7.717 8.405 -0.688 RESID 57 (K): N 118.349 118.349 116.823 1.526 RESID 57 (K): HA 4.289 4.289 4.005 0.284 RESID 57 (K): C 176.891 176.891 177.253 -0.362 RESID 57 (K): CA 56.373 56.373 57.741 -1.368 RESID 57 (K): CB 32.864 32.864 32.816 0.048 RESID 57 (K): H 7.872 7.872 7.458 0.414 RESID 58 (G): N 107.442 107.442 104.532 2.910 RESID 58 (G): C 173.263 173.263 173.416 -0.153 RESID 58 (G): CA 45.557 45.557 44.599 0.958 RESID 58 (G): H 8.060 8.060 8.093 -0.033 RESID 59 (H): N 116.928 116.928 119.894 -2.966 RESID 59 (H): HA 4.668 4.668 4.087 0.581 RESID 59 (H): C 173.935 173.935 174.427 -0.492 RESID 59 (H): CA 55.085 55.085 56.653 -1.568 RESID 59 (H): CB 29.223 29.223 27.101 2.122 RESID 59 (H): H 8.076 8.076 7.893 0.183 RESID 60 (H): N 119.187 119.187 112.426 6.761 RESID 60 (H): HA 4.671 4.671 4.078 0.593 RESID 60 (H): C 173.926 173.926 173.518 0.408 RESID 60 (H): CA 55.429 55.429 57.540 -2.111 RESID 60 (H): CB 29.157 29.157 27.362 1.795 RESID 60 (H): H 8.547 8.547 8.205 0.342 RESID 61 (H): N 120.017 120.017 117.473 2.544 RESID 61 (H): HA 4.667 4.667 4.528 0.139 RESID 61 (H): C 173.994 173.994 174.698 -0.704 RESID 61 (H): CA 55.433 55.433 54.781 0.652 RESID 61 (H): CB 29.201 29.201 31.756 -2.555 RESID 61 (H): H 8.662 8.662 7.588 1.074 RESID 62 (H): N 120.463 120.463 127.514 -7.051 RESID 62 (H): HA 4.657 4.657 4.511 0.146 RESID 62 (H): C 173.939 173.939 175.137 -1.198 RESID 62 (H): CA 55.376 55.376 55.278 0.098 RESID 62 (H): CB 29.291 29.291 27.730 1.561 RESID 62 (H): H 8.729 8.729 8.429 0.300 RESID 63 (H): N 120.370 120.370 113.979 6.391 RESID 63 (H): HA 4.658 4.658 3.751 0.907 RESID 63 (H): C 173.564 173.564 174.066 -0.502 RESID 63 (H): CA 55.608 55.608 56.525 -0.917 RESID 63 (H): CB 29.365 29.365 27.160 2.205 RESID 63 (H): H 8.619 8.619 8.133 0.486 N HA C CA CB H RESID 3 (E): -1.014 0.315 -0.255 -1.497 -0.109 -0.161 RESID 4 (G): 2.699 ----- 0.525 0.770 ----- 0.122 RESID 5 (G): 1.425 ----- 0.009 0.665 ----- 0.292 RESID 6 (D): 0.443 -0.134 -1.264 -0.403 -1.273 -0.136 RESID 7 (F): 0.573 0.317 1.413 -1.149 1.065 -0.069 RESID 8 (D): 0.097 0.008 0.713 0.364 -0.755 0.085 RESID 9 (N): -0.584 -0.086 0.643 0.184 0.483 0.454 RESID 10 (Y): -0.598 0.736 0.890 -1.125 2.332 -0.581 RESID 11 (Y): 6.364 0.688 -0.369 0.423 3.864 0.731 RESID 12 (G): 5.120 ----- -0.208 -0.798 ----- -0.758 RESID 13 (A): 1.332 -0.159 1.613 0.036 -0.274 -0.236 RESID 14 (D): -0.897 0.271 1.393 -0.999 0.356 -0.404 RESID 15 (N): 2.362 -0.198 -1.013 1.053 0.263 -0.050 RESID 16 (Q): 2.138 0.053 0.417 -1.115 0.554 -0.246 RESID 17 (S): 4.339 -0.099 1.168 -0.021 0.384 0.798 RESID 18 (E): -0.107 -0.192 -1.338 -1.679 -1.728 -0.148 RESID 19 (C): 2.092 -0.352 -1.256 0.641 -1.877 0.457 RESID 20 (E): 2.671 0.200 -0.754 -0.499 0.315 -0.078 RESID 21 (Y): 0.901 0.029 -0.563 -1.084 -0.070 0.012 RESID 22 (T): 0.411 -0.040 1.250 -1.487 2.405 -0.305 RESID 23 (D): 2.768 -0.268 -0.528 -0.531 -2.368 -0.256 RESID 24 (W): 1.302 -0.384 1.052 0.671 0.137 -0.530 RESID 25 (K): 2.151 0.033 1.189 2.126 1.081 0.101 RESID 26 (S): -0.555 0.101 1.424 0.439 -0.457 0.342 RESID 27 (S): 1.172 -0.073 1.636 0.482 1.183 -0.279 RESID 28 (G): 3.674 ----- 1.407 0.860 ----- 0.383 RESID 29 (A): 0.342 -0.075 1.551 -0.124 0.402 -0.026 RESID 30 (L): -1.331 -0.124 ----- 1.480 0.471 -0.027 RESID 31 (I): -3.697 -0.324 ----- 2.622 -0.926 -0.000 RESID 32 (P): ----- -0.276 2.890 2.807 0.963 ----- RESID 33 (A): -2.749 -0.294 1.987 3.067 -1.797 -0.450 RESID 34 (I): 5.868 -0.655 1.943 2.899 -2.176 0.752 RESID 35 (Y): -1.829 -0.260 2.556 0.961 -0.357 0.484 RESID 36 (M): 0.750 -0.317 0.988 2.584 -0.435 0.546 RESID 37 (L): 0.014 -0.035 1.086 1.134 1.076 -0.234 RESID 38 (V): 1.443 -0.413 1.168 3.403 -1.001 1.013 RESID 39 (F): -1.722 0.054 2.673 -1.426 -0.936 0.415 RESID 40 (L): 3.282 -0.329 3.592 3.376 1.111 0.781 RESID 41 (L): -1.098 -0.449 2.435 1.122 -1.302 0.523 RESID 42 (G): -1.461 ----- 0.563 -0.576 ----- -0.087 RESID 43 (T): -0.812 -0.005 1.724 1.225 -0.001 0.600 RESID 44 (T): -4.991 0.426 0.107 -0.602 2.612 -0.781 RESID 45 (G): -0.161 ----- 0.358 0.745 ----- 0.201 RESID 46 (N): -3.316 0.021 0.004 0.367 0.364 -0.280 RESID 47 (G): 0.897 ----- 0.445 1.412 ----- 0.210 RESID 48 (L): 2.852 -0.518 3.029 1.780 0.837 -0.282 RESID 49 (V): 2.679 -0.318 1.044 1.673 -2.779 -0.217 RESID 50 (L): 2.649 -0.692 ----- 1.006 -0.733 0.091 RESID 51 (W): -3.722 -0.154 0.906 1.158 0.504 0.023 RESID 52 (T): -2.715 0.081 0.411 0.931 0.561 0.302 RESID 53 (V): -0.244 0.001 -0.028 0.079 0.222 -0.002 RESID 54 (F): 2.519 0.022 ----- 0.235 0.379 -0.046 RESID 55 (R): -2.132 -0.165 ----- -0.475 -0.990 0.477 RESID 56 (K): -1.287 0.257 ----- -1.539 1.185 -0.688 RESID 57 (K): 1.526 0.284 -0.362 -1.368 0.048 0.414 RESID 58 (G): 2.910 ----- -0.153 0.958 ----- -0.033 RESID 59 (H): -2.966 0.581 -0.492 -1.568 2.122 0.183 RESID 60 (H): 6.761 0.593 0.408 -2.111 1.795 0.342 RESID 61 (H): 2.544 0.139 -0.704 0.652 -2.555 1.074 RESID 62 (H): -7.051 0.146 -1.198 0.098 1.561 0.300 RESID 63 (H): 6.391 0.907 -0.502 -0.917 2.205 0.486 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 61 Average Difference: -0.681 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 65 Average Difference: 0.018 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.339 ppm Count: 56 Average Difference: -0.672 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 62 Average Difference: -0.376 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 54 Average Difference: -0.154 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 61 Average Difference: -0.096 +/- 0.420 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 122.656 0.889 RESID 2 (E): HA 4.386 4.386 4.318 0.068 RESID 2 (E): C 175.742 175.742 175.383 0.359 RESID 2 (E): CA 56.363 56.363 56.278 0.085 RESID 2 (E): CB 29.755 29.755 30.657 -0.902 RESID 2 (E): H 8.765 8.765 8.707 0.058 RESID 3 (E): N 122.227 122.227 121.540 0.687 RESID 3 (E): HA 4.333 4.333 4.315 0.018 RESID 3 (E): C 176.636 176.636 176.976 -0.340 RESID 3 (E): CA 56.488 56.488 56.036 0.452 RESID 3 (E): CB 29.757 29.757 30.108 -0.351 RESID 3 (E): H 8.550 8.550 8.950 -0.400 RESID 4 (G): N 110.108 110.108 108.936 1.172 RESID 4 (G): C 174.548 174.548 174.094 0.454 RESID 4 (G): CA 45.475 45.475 44.803 0.672 RESID 4 (G): H 8.453 8.453 8.140 0.313 RESID 5 (G): N 108.466 108.466 109.154 -0.688 RESID 5 (G): C 173.790 173.790 172.516 1.274 RESID 5 (G): CA 45.364 45.364 44.819 0.545 RESID 5 (G): H 8.168 8.168 7.407 0.761 RESID 6 (D): N 119.764 119.764 118.466 1.298 RESID 6 (D): HA 4.583 4.583 4.452 0.131 RESID 6 (D): C 175.811 175.811 175.078 0.733 RESID 6 (D): CA 53.992 53.992 55.104 -1.112 RESID 6 (D): CB 40.257 40.257 41.336 -1.079 RESID 6 (D): H 8.187 8.187 8.395 -0.208 RESID 7 (F): N 119.941 119.941 117.779 2.162 RESID 7 (F): HA 4.566 4.566 4.913 -0.347 RESID 7 (F): C 175.636 175.636 173.786 1.850 RESID 7 (F): CA 58.071 58.071 57.065 1.006 RESID 7 (F): CB 39.319 39.319 40.988 -1.669 RESID 7 (F): H 8.103 8.103 7.824 0.279 RESID 8 (D): N 120.418 120.418 118.770 1.648 RESID 8 (D): HA 4.537 4.537 4.867 -0.330 RESID 8 (D): C 175.548 175.548 174.851 0.697 RESID 8 (D): CA 54.373 54.373 52.858 1.515 RESID 8 (D): CB 40.386 40.386 40.501 -0.115 RESID 8 (D): H 8.177 8.177 8.344 -0.167 RESID 9 (N): N 118.260 118.260 116.514 1.746 RESID 9 (N): HA 4.587 4.587 4.615 -0.028 RESID 9 (N): C 174.782 174.782 175.352 -0.570 RESID 9 (N): CA 53.397 53.397 53.359 0.037 RESID 9 (N): CB 38.762 38.762 39.617 -0.855 RESID 9 (N): H 8.057 8.057 7.842 0.215 RESID 10 (Y): N 120.145 120.145 120.113 0.032 RESID 10 (Y): HA 4.439 4.439 4.263 0.176 RESID 10 (Y): C 175.520 175.520 174.345 1.175 RESID 10 (Y): CA 58.369 58.369 59.169 -0.800 RESID 10 (Y): CB 38.749 38.749 37.830 0.919 RESID 10 (Y): H 7.951 7.951 8.335 -0.384 RESID 11 (Y): N 121.223 121.223 118.815 2.408 RESID 11 (Y): HA 4.499 4.499 4.685 -0.186 RESID 11 (Y): C 175.974 175.974 175.041 0.933 RESID 11 (Y): CA 58.073 58.073 57.309 0.764 RESID 11 (Y): CB 38.671 38.671 38.703 -0.031 RESID 11 (Y): H 7.971 7.971 7.641 0.330 RESID 12 (G): N 109.861 109.861 109.949 -0.088 RESID 12 (G): C 173.775 173.775 173.473 0.302 RESID 12 (G): CA 45.380 45.380 45.677 -0.297 RESID 12 (G): H 7.769 7.769 8.381 -0.612 RESID 13 (A): N 123.378 123.378 122.654 0.724 RESID 13 (A): HA 4.302 4.302 4.522 -0.220 RESID 13 (A): C 177.509 177.509 175.255 2.254 RESID 13 (A): CA 52.627 52.627 52.371 0.256 RESID 13 (A): CB 19.444 19.444 19.390 0.054 RESID 13 (A): H 7.975 7.975 7.783 0.192 RESID 14 (D): N 118.494 118.494 121.087 -2.593 RESID 14 (D): HA 4.634 4.634 4.388 0.246 RESID 14 (D): C 175.747 175.747 175.193 0.554 RESID 14 (D): CA 54.002 54.002 54.789 -0.787 RESID 14 (D): CB 40.162 40.162 41.163 -1.001 RESID 14 (D): H 8.307 8.307 8.353 -0.046 RESID 15 (N): N 118.834 118.834 113.349 5.485 RESID 15 (N): HA 4.662 4.662 4.749 -0.087 RESID 15 (N): C 175.258 175.258 174.270 0.988 RESID 15 (N): CA 53.515 53.515 52.945 0.570 RESID 15 (N): CB 38.757 38.757 38.188 0.569 RESID 15 (N): H 8.221 8.221 7.744 0.477 RESID 16 (Q): N 120.413 120.413 120.975 -0.562 RESID 16 (Q): HA 4.355 4.355 4.443 -0.088 RESID 16 (Q): C 176.096 176.096 175.774 0.322 RESID 16 (Q): CA 56.240 56.240 55.933 0.307 RESID 16 (Q): CB 29.370 29.370 28.233 1.137 RESID 16 (Q): H 8.295 8.295 8.423 -0.128 RESID 17 (S): N 116.692 116.692 113.866 2.826 RESID 17 (S): HA 4.428 4.428 4.201 0.227 RESID 17 (S): C 174.523 174.523 173.756 0.767 RESID 17 (S): CA 58.683 58.683 58.788 -0.105 RESID 17 (S): CB 63.794 63.794 62.655 1.139 RESID 17 (S): H 8.267 8.267 7.915 0.352 RESID 18 (E): N 122.142 122.142 123.082 -0.940 RESID 18 (E): HA 4.363 4.363 4.459 -0.096 RESID 18 (E): C 175.937 175.937 176.158 -0.221 RESID 18 (E): CA 56.305 56.305 56.419 -0.114 RESID 18 (E): CB 29.506 29.506 29.307 0.199 RESID 18 (E): H 8.330 8.330 8.564 -0.234 RESID 19 (C): N 120.077 120.077 116.858 3.219 RESID 19 (C): HA 4.432 4.432 4.217 0.215 RESID 19 (C): C 174.442 174.442 174.520 -0.078 RESID 19 (C): CA 58.613 58.613 60.036 -1.423 RESID 19 (C): CB 27.999 27.999 27.125 0.874 RESID 19 (C): H 8.276 8.276 8.420 -0.144 RESID 20 (E): N 123.369 123.369 121.541 1.828 RESID 20 (E): HA 4.303 4.303 4.292 0.011 RESID 20 (E): C 175.858 175.858 175.076 0.782 RESID 20 (E): CA 56.457 56.457 57.034 -0.577 RESID 20 (E): CB 29.150 29.150 27.852 1.298 RESID 20 (E): H 8.400 8.400 8.680 -0.280 RESID 21 (Y): N 119.980 119.980 120.536 -0.556 RESID 21 (Y): HA 4.544 4.544 4.670 -0.126 RESID 21 (Y): C 175.669 175.669 174.910 0.759 RESID 21 (Y): CA 58.103 58.103 57.984 0.119 RESID 21 (Y): CB 38.677 38.677 39.331 -0.654 RESID 21 (Y): H 7.991 7.991 8.025 -0.034 RESID 22 (T): N 113.984 113.984 114.416 -0.432 RESID 22 (T): HA 4.164 4.164 4.229 -0.065 RESID 22 (T): C 174.259 174.259 174.212 0.047 RESID 22 (T): CA 62.381 62.381 63.624 -1.244 RESID 22 (T): CB 69.551 69.551 67.243 2.308 RESID 22 (T): H 7.821 7.821 8.404 -0.583 RESID 23 (D): N 121.930 121.930 118.267 3.663 RESID 23 (D): HA 4.671 4.671 4.880 -0.209 RESID 23 (D): C 176.164 176.164 175.803 0.361 RESID 23 (D): CA 53.681 53.681 54.712 -1.031 RESID 23 (D): CB 39.606 39.606 42.343 -2.737 RESID 23 (D): H 8.106 8.106 8.454 -0.348 RESID 24 (W): N 121.947 121.947 119.967 1.980 RESID 24 (W): HA 4.482 4.482 4.860 -0.378 RESID 24 (W): C 176.496 176.496 176.069 0.427 RESID 24 (W): CA 58.238 58.238 58.103 0.135 RESID 24 (W): CB 29.189 29.189 29.511 -0.322 RESID 24 (W): H 7.991 7.991 8.192 -0.201 RESID 25 (K): N 119.673 119.673 117.039 2.634 RESID 25 (K): HA 3.989 3.989 3.960 0.029 RESID 25 (K): C 176.770 176.770 175.680 1.090 RESID 25 (K): CA 57.467 57.467 55.853 1.614 RESID 25 (K): CB 31.953 31.953 31.150 0.803 RESID 25 (K): H 7.588 7.588 7.398 0.190 RESID 26 (S): N 114.157 114.157 114.809 -0.652 RESID 26 (S): HA 4.462 4.462 4.305 0.157 RESID 26 (S): C 175.126 175.126 175.059 0.067 RESID 26 (S): CA 58.673 58.673 58.828 -0.155 RESID 26 (S): CB 63.801 63.801 62.910 0.891 RESID 26 (S): H 7.823 7.823 7.449 0.374 RESID 27 (S): N 117.353 117.353 120.616 -3.263 RESID 27 (S): HA 4.288 4.288 4.374 -0.086 RESID 27 (S): C 175.598 175.598 174.692 0.906 RESID 27 (S): CA 60.216 60.216 57.835 2.381 RESID 27 (S): CB 63.684 63.684 62.220 1.464 RESID 27 (S): H 8.178 8.178 8.489 -0.311 RESID 28 (G): N 110.249 110.249 107.208 3.041 RESID 28 (G): C 174.667 174.667 173.677 0.990 RESID 28 (G): CA 46.276 46.276 45.143 1.133 RESID 28 (G): H 8.359 8.359 7.951 0.408 RESID 29 (A): N 121.959 121.959 121.938 0.021 RESID 29 (A): HA 4.328 4.328 4.588 -0.260 RESID 29 (A): C 177.873 177.873 176.423 1.450 RESID 29 (A): CA 53.261 53.261 53.044 0.217 RESID 29 (A): CB 19.637 19.637 19.892 -0.255 RESID 29 (A): H 7.931 7.931 7.722 0.209 RESID 30 (L): N 117.460 117.460 117.171 0.289 RESID 30 (L): HA 4.208 4.208 4.480 -0.272 RESID 30 (L): CA 57.392 57.392 55.988 1.404 RESID 30 (L): CB 42.605 42.605 43.111 -0.506 RESID 30 (L): H 7.924 7.924 7.877 0.047 RESID 31 (I): N 117.379 117.379 121.561 -4.182 RESID 31 (I): HA 3.923 3.923 4.034 -0.111 RESID 31 (I): CA 66.011 66.011 64.314 1.697 RESID 31 (I): CB 35.223 35.223 36.190 -0.967 RESID 31 (I): H 8.100 8.100 8.371 -0.271 RESID 32 (P): HA 4.318 4.318 4.529 -0.211 RESID 32 (P): C 178.706 178.706 175.664 3.042 RESID 32 (P): CA 66.031 66.031 63.095 2.936 RESID 32 (P): CB 31.267 31.267 30.459 0.808 RESID 33 (A): N 119.040 119.040 121.569 -2.529 RESID 33 (A): HA 4.195 4.195 4.496 -0.301 RESID 33 (A): C 179.052 179.052 178.264 0.788 RESID 33 (A): CA 55.393 55.393 52.980 2.413 RESID 33 (A): CB 18.531 18.531 20.511 -1.980 RESID 33 (A): H 7.462 7.462 7.550 -0.088 RESID 34 (I): N 118.037 118.037 114.798 3.239 RESID 34 (I): HA 3.722 3.722 4.296 -0.574 RESID 34 (I): C 177.827 177.827 176.577 1.250 RESID 34 (I): CA 65.023 65.023 63.144 1.879 RESID 34 (I): CB 37.341 37.341 39.058 -1.717 RESID 34 (I): H 8.176 8.176 7.571 0.605 RESID 35 (Y): N 118.783 118.783 119.527 -0.744 RESID 35 (Y): HA 4.145 4.145 4.406 -0.261 RESID 35 (Y): C 178.062 178.062 175.388 2.674 RESID 35 (Y): CA 61.548 61.548 59.729 1.819 RESID 35 (Y): CB 37.742 37.742 37.986 -0.244 RESID 35 (Y): H 8.306 8.306 7.752 0.554 RESID 36 (M): N 118.068 118.068 115.408 2.660 RESID 36 (M): HA 4.317 4.317 4.660 -0.343 RESID 36 (M): C 178.183 178.183 176.511 1.672 RESID 36 (M): CA 58.533 58.533 56.545 1.988 RESID 36 (M): CB 32.288 32.288 34.253 -1.965 RESID 36 (M): H 8.090 8.090 7.650 0.440 RESID 37 (L): N 120.316 120.316 120.272 0.044 RESID 37 (L): HA 4.115 4.115 4.146 -0.031 RESID 37 (L): C 178.353 178.353 177.736 0.617 RESID 37 (L): CA 58.330 58.330 56.685 1.645 RESID 37 (L): CB 41.914 41.914 41.827 0.087 RESID 37 (L): H 8.106 8.106 8.089 0.017 RESID 38 (V): N 118.385 118.385 115.150 3.235 RESID 38 (V): HA 3.529 3.529 4.103 -0.574 RESID 38 (V): C 178.216 178.216 175.416 2.800 RESID 38 (V): CA 67.042 67.042 63.003 4.039 RESID 38 (V): CB 31.625 31.625 33.417 -1.792 RESID 38 (V): H 8.305 8.305 7.296 1.009 RESID 39 (F): N 120.216 120.216 120.211 0.005 RESID 39 (F): HA 4.261 4.261 4.333 -0.072 RESID 39 (F): C 178.597 178.597 174.538 4.059 RESID 39 (F): CA 61.320 61.320 58.002 3.317 RESID 39 (F): CB 38.889 38.889 37.923 0.966 RESID 39 (F): H 8.196 8.196 8.117 0.079 RESID 40 (L): N 120.772 120.772 119.099 1.673 RESID 40 (L): HA 4.050 4.050 4.247 -0.197 RESID 40 (L): C 179.666 179.666 176.288 3.378 RESID 40 (L): CA 57.906 57.906 55.017 2.889 RESID 40 (L): CB 42.340 42.340 43.519 -1.179 RESID 40 (L): H 8.452 8.452 7.168 1.284 RESID 41 (L): N 119.185 119.185 118.398 0.787 RESID 41 (L): HA 4.099 4.099 4.458 -0.359 RESID 41 (L): C 178.878 178.878 178.160 0.718 RESID 41 (L): CA 57.386 57.386 55.754 1.632 RESID 41 (L): CB 41.855 41.855 42.893 -1.038 RESID 41 (L): H 8.435 8.435 7.276 1.159 RESID 42 (G): N 105.718 105.718 105.763 -0.045 RESID 42 (G): C 174.908 174.908 173.762 1.146 RESID 42 (G): CA 46.642 46.642 46.204 0.438 RESID 42 (G): H 8.208 8.208 7.595 0.613 RESID 43 (T): N 111.959 111.959 112.022 -0.063 RESID 43 (T): HA 4.348 4.348 4.211 0.137 RESID 43 (T): C 175.665 175.665 174.047 1.618 RESID 43 (T): CA 63.097 63.097 61.275 1.822 RESID 43 (T): CB 69.867 69.867 69.255 0.612 RESID 43 (T): H 7.789 7.789 7.049 0.740 RESID 44 (T): N 113.271 113.271 115.926 -2.655 RESID 44 (T): HA 4.308 4.308 3.848 0.460 RESID 44 (T): C 175.754 175.754 174.691 1.063 RESID 44 (T): CA 63.194 63.194 63.360 -0.166 RESID 44 (T): CB 70.171 70.171 67.356 2.815 RESID 44 (T): H 7.833 7.833 8.448 -0.615 RESID 45 (G): N 109.879 109.879 108.608 1.271 RESID 45 (G): C 175.221 175.221 174.879 0.342 RESID 45 (G): CA 46.539 46.539 45.565 0.974 RESID 45 (G): H 8.259 8.259 7.634 0.625 RESID 46 (N): N 117.998 117.998 122.420 -4.422 RESID 46 (N): HA 4.612 4.612 4.687 -0.075 RESID 46 (N): C 176.215 176.215 176.046 0.169 RESID 46 (N): CA 54.840 54.840 53.824 1.016 RESID 46 (N): CB 38.566 38.566 38.156 0.410 RESID 46 (N): H 8.235 8.235 8.281 -0.046 RESID 47 (G): N 106.990 106.990 105.969 1.021 RESID 47 (G): C 174.659 174.659 174.492 0.167 RESID 47 (G): CA 46.979 46.979 45.064 1.915 RESID 47 (G): H 8.425 8.425 8.126 0.299 RESID 48 (L): N 120.699 120.699 114.427 6.272 RESID 48 (L): HA 4.300 4.300 5.016 -0.716 RESID 48 (L): C 179.482 179.482 176.260 3.222 RESID 48 (L): CA 57.445 57.445 55.581 1.864 RESID 48 (L): CB 41.566 41.566 42.480 -0.914 RESID 48 (L): H 7.956 7.956 7.609 0.347 RESID 49 (V): N 120.101 120.101 119.952 0.149 RESID 49 (V): HA 3.879 3.879 4.027 -0.148 RESID 49 (V): C 177.535 177.535 176.946 0.589 RESID 49 (V): CA 65.862 65.862 64.462 1.400 RESID 49 (V): CB 31.779 31.779 32.573 -0.794 RESID 49 (V): H 7.919 7.919 8.037 -0.118 RESID 50 (L): N 119.268 119.268 113.793 5.475 RESID 50 (L): HA 4.043 4.043 4.582 -0.539 RESID 50 (L): CA 57.845 57.845 56.306 1.540 RESID 50 (L): CB 41.877 41.877 42.563 -0.686 RESID 50 (L): H 7.731 7.731 7.654 0.077 RESID 51 (W): N 118.033 118.033 121.786 -3.753 RESID 51 (W): HA 4.592 4.592 4.710 -0.118 RESID 51 (W): C 177.302 177.302 176.837 0.465 RESID 51 (W): CA 59.789 59.789 58.887 0.902 RESID 51 (W): CB 30.207 30.207 29.414 0.793 RESID 51 (W): H 8.070 8.070 8.437 -0.367 RESID 52 (T): N 113.014 113.014 115.946 -2.932 RESID 52 (T): HA 3.746 3.746 3.944 -0.198 RESID 52 (T): C 176.361 176.361 175.345 1.016 RESID 52 (T): CA 66.443 66.443 64.650 1.793 RESID 52 (T): CB 69.017 69.017 68.221 0.796 RESID 52 (T): H 8.101 8.101 8.356 -0.255 RESID 53 (V): N 120.231 120.231 119.758 0.473 RESID 53 (V): HA 3.678 3.678 3.700 -0.022 RESID 53 (V): C 177.482 177.482 176.533 0.949 RESID 53 (V): CA 66.158 66.158 64.999 1.159 RESID 53 (V): CB 31.767 31.767 31.750 0.017 RESID 53 (V): H 7.905 7.905 7.284 0.621 RESID 54 (F): N 118.609 118.609 117.105 1.504 RESID 54 (F): HA 4.233 4.233 4.225 0.008 RESID 54 (F): CA 60.666 60.666 59.071 1.595 RESID 54 (F): CB 39.258 39.258 39.091 0.167 RESID 54 (F): H 8.025 8.025 7.249 0.776 RESID 55 (R): N 117.305 117.305 119.211 -1.906 RESID 55 (R): HA 3.808 3.808 4.006 -0.198 RESID 55 (R): CA 57.710 57.710 57.360 0.350 RESID 55 (R): CB 29.663 29.663 31.005 -1.342 RESID 55 (R): H 8.025 8.025 7.008 1.017 RESID 56 (K): N 118.321 118.321 119.433 -1.112 RESID 56 (K): HA 4.170 4.170 3.865 0.305 RESID 56 (K): CA 57.440 57.440 59.100 -1.660 RESID 56 (K): CB 32.929 32.929 31.917 1.012 RESID 56 (K): H 7.717 7.717 7.527 0.190 RESID 57 (K): N 118.349 118.349 116.509 1.840 RESID 57 (K): HA 4.289 4.289 3.923 0.366 RESID 57 (K): C 176.891 176.891 177.301 -0.410 RESID 57 (K): CA 56.373 56.373 57.494 -1.121 RESID 57 (K): CB 32.864 32.864 32.568 0.296 RESID 57 (K): H 7.872 7.872 7.793 0.079 RESID 58 (G): N 107.442 107.442 104.809 2.633 RESID 58 (G): C 173.263 173.263 173.479 -0.216 RESID 58 (G): CA 45.557 45.557 45.030 0.527 RESID 58 (G): H 8.060 8.060 7.890 0.170 RESID 59 (H): N 116.928 116.928 119.155 -2.227 RESID 59 (H): HA 4.668 4.668 3.840 0.828 RESID 59 (H): C 173.935 173.935 175.443 -1.508 RESID 59 (H): CA 55.085 55.085 59.597 -4.512 RESID 59 (H): CB 29.223 29.223 28.487 0.736 RESID 59 (H): H 8.076 8.076 8.035 0.041 RESID 60 (H): N 119.187 119.187 119.736 -0.549 RESID 60 (H): HA 4.671 4.671 4.662 0.009 RESID 60 (H): C 173.926 173.926 175.136 -1.210 RESID 60 (H): CA 55.429 55.429 57.499 -2.070 RESID 60 (H): CB 29.157 29.157 32.152 -2.995 RESID 60 (H): H 8.547 8.547 8.473 0.074 RESID 61 (H): N 120.017 120.017 115.247 4.770 RESID 61 (H): HA 4.667 4.667 4.821 -0.154 RESID 61 (H): C 173.994 173.994 172.885 1.109 RESID 61 (H): CA 55.433 55.433 55.138 0.295 RESID 61 (H): CB 29.201 29.201 30.032 -0.831 RESID 61 (H): H 8.662 8.662 7.532 1.130 RESID 62 (H): N 120.463 120.463 123.205 -2.742 RESID 62 (H): HA 4.657 4.657 4.789 -0.132 RESID 62 (H): C 173.939 173.939 175.145 -1.206 RESID 62 (H): CA 55.376 55.376 55.858 -0.482 RESID 62 (H): CB 29.291 29.291 31.446 -2.155 RESID 62 (H): H 8.729 8.729 8.210 0.519 RESID 63 (H): N 120.370 120.370 125.189 -4.819 RESID 63 (H): HA 4.658 4.658 4.821 -0.163 RESID 63 (H): C 173.564 173.564 175.283 -1.719 RESID 63 (H): CA 55.608 55.608 55.516 0.092 RESID 63 (H): CB 29.365 29.365 28.655 0.710 RESID 63 (H): H 8.619 8.619 8.800 -0.181 N HA C CA CB H RESID 3 (E): 0.687 0.018 -0.340 0.452 -0.351 -0.400 RESID 4 (G): 1.172 ----- 0.454 0.672 ----- 0.313 RESID 5 (G): -0.688 ----- 1.274 0.545 ----- 0.761 RESID 6 (D): 1.298 0.131 0.733 -1.112 -1.079 -0.208 RESID 7 (F): 2.162 -0.347 1.850 1.006 -1.669 0.279 RESID 8 (D): 1.648 -0.330 0.697 1.515 -0.115 -0.167 RESID 9 (N): 1.746 -0.028 -0.570 0.037 -0.855 0.215 RESID 10 (Y): 0.032 0.176 1.175 -0.800 0.919 -0.384 RESID 11 (Y): 2.408 -0.186 0.933 0.764 -0.031 0.330 RESID 12 (G): -0.088 ----- 0.302 -0.297 ----- -0.612 RESID 13 (A): 0.724 -0.220 2.254 0.256 0.054 0.192 RESID 14 (D): -2.593 0.246 0.554 -0.787 -1.001 -0.046 RESID 15 (N): 5.485 -0.087 0.988 0.570 0.569 0.477 RESID 16 (Q): -0.562 -0.088 0.322 0.307 1.137 -0.128 RESID 17 (S): 2.826 0.227 0.767 -0.105 1.139 0.352 RESID 18 (E): -0.940 -0.096 -0.221 -0.114 0.199 -0.234 RESID 19 (C): 3.219 0.215 -0.078 -1.423 0.874 -0.144 RESID 20 (E): 1.828 0.011 0.782 -0.577 1.298 -0.280 RESID 21 (Y): -0.556 -0.126 0.759 0.119 -0.654 -0.034 RESID 22 (T): -0.432 -0.065 0.047 -1.244 2.308 -0.583 RESID 23 (D): 3.663 -0.209 0.361 -1.031 -2.737 -0.348 RESID 24 (W): 1.980 -0.378 0.427 0.135 -0.322 -0.201 RESID 25 (K): 2.634 0.029 1.090 1.614 0.803 0.190 RESID 26 (S): -0.652 0.157 0.067 -0.155 0.891 0.374 RESID 27 (S): -3.263 -0.086 0.906 2.381 1.464 -0.311 RESID 28 (G): 3.041 ----- 0.990 1.133 ----- 0.408 RESID 29 (A): 0.021 -0.260 1.450 0.217 -0.255 0.209 RESID 30 (L): 0.289 -0.272 ----- 1.404 -0.506 0.047 RESID 31 (I): -4.182 -0.111 ----- 1.697 -0.967 -0.271 RESID 32 (P): ----- -0.211 3.042 2.936 0.808 ----- RESID 33 (A): -2.529 -0.301 0.788 2.413 -1.980 -0.088 RESID 34 (I): 3.239 -0.574 1.250 1.879 -1.717 0.605 RESID 35 (Y): -0.744 -0.261 2.674 1.819 -0.244 0.554 RESID 36 (M): 2.660 -0.343 1.672 1.988 -1.965 0.440 RESID 37 (L): 0.044 -0.031 0.617 1.645 0.087 0.017 RESID 38 (V): 3.235 -0.574 2.800 4.039 -1.792 1.009 RESID 39 (F): 0.005 -0.072 4.059 3.317 0.966 0.079 RESID 40 (L): 1.673 -0.197 3.378 2.889 -1.179 1.284 RESID 41 (L): 0.787 -0.359 0.718 1.632 -1.038 1.159 RESID 42 (G): -0.045 ----- 1.146 0.438 ----- 0.613 RESID 43 (T): -0.063 0.137 1.618 1.822 0.612 0.740 RESID 44 (T): -2.655 0.460 1.063 -0.166 2.815 -0.615 RESID 45 (G): 1.271 ----- 0.342 0.974 ----- 0.625 RESID 46 (N): -4.422 -0.075 0.169 1.016 0.410 -0.046 RESID 47 (G): 1.021 ----- 0.167 1.915 ----- 0.299 RESID 48 (L): 6.272 -0.716 3.222 1.864 -0.914 0.347 RESID 49 (V): 0.149 -0.148 0.589 1.400 -0.794 -0.118 RESID 50 (L): 5.475 -0.539 ----- 1.540 -0.686 0.077 RESID 51 (W): -3.753 -0.118 0.465 0.902 0.793 -0.367 RESID 52 (T): -2.932 -0.198 1.016 1.793 0.796 -0.255 RESID 53 (V): 0.473 -0.022 0.949 1.159 0.017 0.621 RESID 54 (F): 1.504 0.008 ----- 1.595 0.167 0.776 RESID 55 (R): -1.906 -0.198 ----- 0.350 -1.342 1.017 RESID 56 (K): -1.112 0.305 ----- -1.660 1.012 0.190 RESID 57 (K): 1.840 0.366 -0.410 -1.121 0.296 0.079 RESID 58 (G): 2.633 ----- -0.216 0.527 ----- 0.170 RESID 59 (H): -2.227 0.828 -1.508 -4.512 0.736 0.041 RESID 60 (H): -0.549 0.009 -1.210 -2.070 -2.995 0.074 RESID 61 (H): 4.770 -0.154 1.109 0.295 -0.831 1.130 RESID 62 (H): -2.742 -0.132 -1.206 -0.482 -2.155 0.519 RESID 63 (H): -4.819 -0.163 -1.719 0.092 0.710 -0.181 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 61 Average Difference: -0.498 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 65 Average Difference: 0.079 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.393 ppm Count: 56 Average Difference: -0.802 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 62 Average Difference: -0.637 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 54 Average Difference: 0.170 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 61 Average Difference: -0.175 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.370 3.175 RESID 2 (E): HA 4.386 4.386 4.597 -0.211 RESID 2 (E): C 175.742 175.742 175.834 -0.092 RESID 2 (E): CA 56.363 56.363 56.449 -0.086 RESID 2 (E): CB 29.755 29.755 30.602 -0.848 RESID 2 (E): H 8.765 8.765 8.572 0.193 RESID 3 (E): N 122.227 122.227 120.651 1.576 RESID 3 (E): HA 4.333 4.333 4.235 0.098 RESID 3 (E): C 176.636 176.636 177.146 -0.510 RESID 3 (E): CA 56.488 56.488 57.152 -0.664 RESID 3 (E): CB 29.757 29.757 29.691 0.066 RESID 3 (E): H 8.550 8.550 8.441 0.109 RESID 4 (G): N 110.108 110.108 104.838 5.270 RESID 4 (G): C 174.548 174.548 173.258 1.290 RESID 4 (G): CA 45.475 45.475 45.016 0.459 RESID 4 (G): H 8.453 8.453 8.558 -0.105 RESID 5 (G): N 108.466 108.466 108.632 -0.166 RESID 5 (G): C 173.790 173.790 173.084 0.706 RESID 5 (G): CA 45.364 45.364 45.629 -0.265 RESID 5 (G): H 8.168 8.168 8.114 0.054 RESID 6 (D): N 119.764 119.764 120.991 -1.227 RESID 6 (D): HA 4.583 4.583 4.695 -0.112 RESID 6 (D): C 175.811 175.811 174.850 0.961 RESID 6 (D): CA 53.992 53.992 53.752 0.240 RESID 6 (D): CB 40.257 40.257 41.275 -1.018 RESID 6 (D): H 8.187 8.187 8.384 -0.197 RESID 7 (F): N 119.941 119.941 119.843 0.098 RESID 7 (F): HA 4.566 4.566 4.588 -0.022 RESID 7 (F): C 175.636 175.636 174.530 1.106 RESID 7 (F): CA 58.071 58.071 58.498 -0.427 RESID 7 (F): CB 39.319 39.319 39.779 -0.460 RESID 7 (F): H 8.103 8.103 7.661 0.442 RESID 8 (D): N 120.418 120.418 121.277 -0.859 RESID 8 (D): HA 4.537 4.537 4.796 -0.259 RESID 8 (D): C 175.548 175.548 175.003 0.545 RESID 8 (D): CA 54.373 54.373 54.011 0.362 RESID 8 (D): CB 40.386 40.386 41.139 -0.753 RESID 8 (D): H 8.177 8.177 8.312 -0.135 RESID 9 (N): N 118.260 118.260 116.598 1.662 RESID 9 (N): HA 4.587 4.587 4.229 0.358 RESID 9 (N): C 174.782 174.782 174.498 0.284 RESID 9 (N): CA 53.397 53.397 53.081 0.316 RESID 9 (N): CB 38.762 38.762 38.836 -0.074 RESID 9 (N): H 8.057 8.057 7.943 0.114 RESID 10 (Y): N 120.145 120.145 115.938 4.207 RESID 10 (Y): HA 4.439 4.439 4.381 0.058 RESID 10 (Y): C 175.520 175.520 175.377 0.143 RESID 10 (Y): CA 58.369 58.369 57.570 0.799 RESID 10 (Y): CB 38.749 38.749 38.863 -0.114 RESID 10 (Y): H 7.951 7.951 7.818 0.133 RESID 11 (Y): N 121.223 121.223 117.534 3.689 RESID 11 (Y): HA 4.499 4.499 4.216 0.283 RESID 11 (Y): C 175.974 175.974 176.421 -0.447 RESID 11 (Y): CA 58.073 58.073 58.213 -0.140 RESID 11 (Y): CB 38.671 38.671 35.669 3.002 RESID 11 (Y): H 7.971 7.971 7.567 0.404 RESID 12 (G): N 109.861 109.861 105.189 4.672 RESID 12 (G): C 173.775 173.775 173.903 -0.128 RESID 12 (G): CA 45.380 45.380 45.102 0.278 RESID 12 (G): H 7.769 7.769 8.347 -0.578 RESID 13 (A): N 123.378 123.378 120.302 3.076 RESID 13 (A): HA 4.302 4.302 4.454 -0.152 RESID 13 (A): C 177.509 177.509 175.745 1.764 RESID 13 (A): CA 52.627 52.627 52.213 0.414 RESID 13 (A): CB 19.444 19.444 19.946 -0.502 RESID 13 (A): H 7.975 7.975 7.850 0.125 RESID 14 (D): N 118.494 118.494 121.622 -3.128 RESID 14 (D): HA 4.634 4.634 4.751 -0.117 RESID 14 (D): C 175.747 175.747 176.183 -0.436 RESID 14 (D): CA 54.002 54.002 54.869 -0.867 RESID 14 (D): CB 40.162 40.162 41.670 -1.508 RESID 14 (D): H 8.307 8.307 8.439 -0.132 RESID 15 (N): N 118.834 118.834 119.017 -0.183 RESID 15 (N): HA 4.662 4.662 4.693 -0.031 RESID 15 (N): C 175.258 175.258 175.700 -0.442 RESID 15 (N): CA 53.515 53.515 53.804 -0.289 RESID 15 (N): CB 38.757 38.757 38.295 0.462 RESID 15 (N): H 8.221 8.221 8.171 0.050 RESID 16 (Q): N 120.413 120.413 126.919 -6.506 RESID 16 (Q): HA 4.355 4.355 4.430 -0.075 RESID 16 (Q): C 176.096 176.096 174.801 1.295 RESID 16 (Q): CA 56.240 56.240 55.663 0.577 RESID 16 (Q): CB 29.370 29.370 27.635 1.735 RESID 16 (Q): H 8.295 8.295 8.674 -0.379 RESID 17 (S): N 116.692 116.692 112.058 4.634 RESID 17 (S): HA 4.428 4.428 4.181 0.247 RESID 17 (S): C 174.523 174.523 174.273 0.250 RESID 17 (S): CA 58.683 58.683 59.059 -0.376 RESID 17 (S): CB 63.794 63.794 62.361 1.433 RESID 17 (S): H 8.267 8.267 7.992 0.275 RESID 18 (E): N 122.142 122.142 120.765 1.377 RESID 18 (E): HA 4.363 4.363 4.094 0.269 RESID 18 (E): C 175.937 175.937 177.601 -1.664 RESID 18 (E): CA 56.305 56.305 57.973 -1.668 RESID 18 (E): CB 29.506 29.506 29.943 -0.437 RESID 18 (E): H 8.330 8.330 8.332 -0.002 RESID 19 (C): N 120.077 120.077 120.363 -0.286 RESID 19 (C): HA 4.432 4.432 3.632 0.800 RESID 19 (C): C 174.442 174.442 174.664 -0.222 RESID 19 (C): CA 58.613 58.613 60.152 -1.539 RESID 19 (C): CB 27.999 27.999 26.987 1.012 RESID 19 (C): H 8.276 8.276 8.679 -0.403 RESID 20 (E): N 123.369 123.369 118.431 4.938 RESID 20 (E): HA 4.303 4.303 4.129 0.174 RESID 20 (E): C 175.858 175.858 175.086 0.772 RESID 20 (E): CA 56.457 56.457 58.022 -1.565 RESID 20 (E): CB 29.150 29.150 28.479 0.671 RESID 20 (E): H 8.400 8.400 7.862 0.538 RESID 21 (Y): N 119.980 119.980 116.193 3.787 RESID 21 (Y): HA 4.544 4.544 4.296 0.248 RESID 21 (Y): C 175.669 175.669 175.954 -0.285 RESID 21 (Y): CA 58.103 58.103 59.054 -0.951 RESID 21 (Y): CB 38.677 38.677 36.271 2.406 RESID 21 (Y): H 7.991 7.991 7.940 0.051 RESID 22 (T): N 113.984 113.984 107.528 6.456 RESID 22 (T): HA 4.164 4.164 4.099 0.065 RESID 22 (T): C 174.259 174.259 173.597 0.662 RESID 22 (T): CA 62.381 62.381 63.650 -1.269 RESID 22 (T): CB 69.551 69.551 68.245 1.306 RESID 22 (T): H 7.821 7.821 8.375 -0.554 RESID 23 (D): N 121.930 121.930 120.823 1.107 RESID 23 (D): HA 4.671 4.671 4.956 -0.285 RESID 23 (D): C 176.164 176.164 176.342 -0.178 RESID 23 (D): CA 53.681 53.681 54.223 -0.542 RESID 23 (D): CB 39.606 39.606 41.805 -2.199 RESID 23 (D): H 8.106 8.106 8.189 -0.083 RESID 24 (W): N 121.947 121.947 120.272 1.675 RESID 24 (W): HA 4.482 4.482 5.208 -0.726 RESID 24 (W): C 176.496 176.496 175.481 1.015 RESID 24 (W): CA 58.238 58.238 57.826 0.412 RESID 24 (W): CB 29.189 29.189 28.840 0.349 RESID 24 (W): H 7.991 7.991 7.752 0.239 RESID 25 (K): N 119.673 119.673 115.912 3.761 RESID 25 (K): HA 3.989 3.989 4.133 -0.144 RESID 25 (K): C 176.770 176.770 176.278 0.492 RESID 25 (K): CA 57.467 57.467 55.696 1.771 RESID 25 (K): CB 31.953 31.953 31.119 0.834 RESID 25 (K): H 7.588 7.588 7.250 0.338 RESID 26 (S): N 114.157 114.157 116.062 -1.905 RESID 26 (S): HA 4.462 4.462 4.443 0.019 RESID 26 (S): C 175.126 175.126 175.436 -0.310 RESID 26 (S): CA 58.673 58.673 59.849 -1.177 RESID 26 (S): CB 63.801 63.801 64.173 -0.372 RESID 26 (S): H 7.823 7.823 7.459 0.364 RESID 27 (S): N 117.353 117.353 117.043 0.310 RESID 27 (S): HA 4.288 4.288 4.525 -0.237 RESID 27 (S): C 175.598 175.598 174.830 0.768 RESID 27 (S): CA 60.216 60.216 59.518 0.698 RESID 27 (S): CB 63.684 63.684 63.537 0.147 RESID 27 (S): H 8.178 8.178 7.603 0.575 RESID 28 (G): N 110.249 110.249 107.512 2.737 RESID 28 (G): C 174.667 174.667 173.219 1.448 RESID 28 (G): CA 46.276 46.276 45.142 1.134 RESID 28 (G): H 8.359 8.359 7.824 0.535 RESID 29 (A): N 121.959 121.959 122.068 -0.109 RESID 29 (A): HA 4.328 4.328 4.543 -0.215 RESID 29 (A): C 177.873 177.873 176.909 0.964 RESID 29 (A): CA 53.261 53.261 52.766 0.495 RESID 29 (A): CB 19.637 19.637 19.790 -0.153 RESID 29 (A): H 7.931 7.931 7.687 0.244 RESID 30 (L): N 117.460 117.460 118.140 -0.680 RESID 30 (L): HA 4.208 4.208 4.304 -0.096 RESID 30 (L): CA 57.392 57.392 56.015 1.377 RESID 30 (L): CB 42.605 42.605 42.293 0.312 RESID 30 (L): H 7.924 7.924 7.841 0.083 RESID 31 (I): N 117.379 117.379 120.366 -2.987 RESID 31 (I): HA 3.923 3.923 4.136 -0.213 RESID 31 (I): CA 66.011 66.011 63.605 2.406 RESID 31 (I): CB 35.223 35.223 35.960 -0.737 RESID 31 (I): H 8.100 8.100 8.146 -0.046 RESID 32 (P): HA 4.318 4.318 4.595 -0.277 RESID 32 (P): C 178.706 178.706 175.774 2.932 RESID 32 (P): CA 66.031 66.031 63.075 2.956 RESID 32 (P): CB 31.267 31.267 30.339 0.928 RESID 33 (A): N 119.040 119.040 120.853 -1.813 RESID 33 (A): HA 4.195 4.195 4.513 -0.318 RESID 33 (A): C 179.052 179.052 176.920 2.132 RESID 33 (A): CA 55.393 55.393 52.504 2.889 RESID 33 (A): CB 18.531 18.531 20.431 -1.900 RESID 33 (A): H 7.462 7.462 7.902 -0.440 RESID 34 (I): N 118.037 118.037 116.364 1.673 RESID 34 (I): HA 3.722 3.722 4.223 -0.501 RESID 34 (I): C 177.827 177.827 176.645 1.182 RESID 34 (I): CA 65.023 65.023 62.382 2.641 RESID 34 (I): CB 37.341 37.341 40.137 -2.796 RESID 34 (I): H 8.176 8.176 7.551 0.625 RESID 35 (Y): N 118.783 118.783 120.082 -1.299 RESID 35 (Y): HA 4.145 4.145 4.277 -0.132 RESID 35 (Y): C 178.062 178.062 177.676 0.386 RESID 35 (Y): CA 61.548 61.548 61.669 -0.120 RESID 35 (Y): CB 37.742 37.742 38.224 -0.481 RESID 35 (Y): H 8.306 8.306 7.694 0.612 RESID 36 (M): N 118.068 118.068 119.524 -1.456 RESID 36 (M): HA 4.317 4.317 4.558 -0.241 RESID 36 (M): C 178.183 178.183 177.809 0.374 RESID 36 (M): CA 58.533 58.533 57.813 0.720 RESID 36 (M): CB 32.288 32.288 32.139 0.149 RESID 36 (M): H 8.090 8.090 7.946 0.144 RESID 37 (L): N 120.316 120.316 117.464 2.852 RESID 37 (L): HA 4.115 4.115 4.131 -0.016 RESID 37 (L): C 178.353 178.353 177.882 0.471 RESID 37 (L): CA 58.330 58.330 56.889 1.441 RESID 37 (L): CB 41.914 41.914 40.566 1.348 RESID 37 (L): H 8.106 8.106 8.299 -0.193 RESID 38 (V): N 118.385 118.385 116.715 1.670 RESID 38 (V): HA 3.529 3.529 3.906 -0.377 RESID 38 (V): C 178.216 178.216 177.506 0.710 RESID 38 (V): CA 67.042 67.042 64.593 2.449 RESID 38 (V): CB 31.625 31.625 32.445 -0.820 RESID 38 (V): H 8.305 8.305 7.498 0.807 RESID 39 (F): N 120.216 120.216 121.672 -1.456 RESID 39 (F): HA 4.261 4.261 4.135 0.126 RESID 39 (F): C 178.597 178.597 176.354 2.243 RESID 39 (F): CA 61.320 61.320 62.229 -0.909 RESID 39 (F): CB 38.889 38.889 39.634 -0.745 RESID 39 (F): H 8.196 8.196 7.512 0.684 RESID 40 (L): N 120.772 120.772 117.233 3.539 RESID 40 (L): HA 4.050 4.050 4.419 -0.369 RESID 40 (L): C 179.666 179.666 176.033 3.633 RESID 40 (L): CA 57.906 57.906 54.874 3.032 RESID 40 (L): CB 42.340 42.340 41.237 1.103 RESID 40 (L): H 8.452 8.452 7.668 0.784 RESID 41 (L): N 119.185 119.185 120.215 -1.030 RESID 41 (L): HA 4.099 4.099 4.566 -0.467 RESID 41 (L): C 178.878 178.878 176.611 2.267 RESID 41 (L): CA 57.386 57.386 56.314 1.072 RESID 41 (L): CB 41.855 41.855 43.764 -1.909 RESID 41 (L): H 8.435 8.435 8.059 0.376 RESID 42 (G): N 105.718 105.718 107.425 -1.707 RESID 42 (G): C 174.908 174.908 174.359 0.549 RESID 42 (G): CA 46.642 46.642 46.683 -0.041 RESID 42 (G): H 8.208 8.208 8.328 -0.120 RESID 43 (T): N 111.959 111.959 112.676 -0.717 RESID 43 (T): HA 4.348 4.348 4.205 0.143 RESID 43 (T): C 175.665 175.665 173.977 1.688 RESID 43 (T): CA 63.097 63.097 63.258 -0.161 RESID 43 (T): CB 69.867 69.867 69.350 0.517 RESID 43 (T): H 7.789 7.789 7.393 0.396 RESID 44 (T): N 113.271 113.271 114.742 -1.471 RESID 44 (T): HA 4.308 4.308 3.853 0.455 RESID 44 (T): C 175.754 175.754 175.428 0.326 RESID 44 (T): CA 63.194 63.194 63.742 -0.548 RESID 44 (T): CB 70.171 70.171 67.701 2.470 RESID 44 (T): H 7.833 7.833 7.924 -0.091 RESID 45 (G): N 109.879 109.879 108.244 1.635 RESID 45 (G): C 175.221 175.221 175.797 -0.576 RESID 45 (G): CA 46.539 46.539 45.559 0.980 RESID 45 (G): H 8.259 8.259 7.693 0.566 RESID 46 (N): N 117.998 117.998 120.816 -2.818 RESID 46 (N): HA 4.612 4.612 4.683 -0.071 RESID 46 (N): C 176.215 176.215 176.792 -0.577 RESID 46 (N): CA 54.840 54.840 54.744 0.096 RESID 46 (N): CB 38.566 38.566 38.402 0.164 RESID 46 (N): H 8.235 8.235 8.812 -0.577 RESID 47 (G): N 106.990 106.990 106.466 0.524 RESID 47 (G): C 174.659 174.659 174.473 0.186 RESID 47 (G): CA 46.979 46.979 45.540 1.439 RESID 47 (G): H 8.425 8.425 7.596 0.829 RESID 48 (L): N 120.699 120.699 117.523 3.176 RESID 48 (L): HA 4.300 4.300 4.963 -0.663 RESID 48 (L): C 179.482 179.482 176.609 2.873 RESID 48 (L): CA 57.445 57.445 54.620 2.825 RESID 48 (L): CB 41.566 41.566 41.733 -0.166 RESID 48 (L): H 7.956 7.956 7.357 0.599 RESID 49 (V): N 120.101 120.101 119.168 0.933 RESID 49 (V): HA 3.879 3.879 4.141 -0.262 RESID 49 (V): C 177.535 177.535 176.828 0.707 RESID 49 (V): CA 65.862 65.862 64.485 1.377 RESID 49 (V): CB 31.779 31.779 33.567 -1.788 RESID 49 (V): H 7.919 7.919 7.624 0.295 RESID 50 (L): N 119.268 119.268 115.929 3.339 RESID 50 (L): HA 4.043 4.043 4.589 -0.546 RESID 50 (L): CA 57.845 57.845 57.548 0.297 RESID 50 (L): CB 41.877 41.877 42.123 -0.246 RESID 50 (L): H 7.731 7.731 7.588 0.143 RESID 51 (W): N 118.033 118.033 122.201 -4.168 RESID 51 (W): HA 4.592 4.592 4.420 0.172 RESID 51 (W): C 177.302 177.302 177.245 0.057 RESID 51 (W): CA 59.789 59.789 60.068 -0.279 RESID 51 (W): CB 30.207 30.207 29.348 0.859 RESID 51 (W): H 8.070 8.070 7.903 0.167 RESID 52 (T): N 113.014 113.014 114.198 -1.184 RESID 52 (T): HA 3.746 3.746 3.850 -0.104 RESID 52 (T): C 176.361 176.361 176.122 0.239 RESID 52 (T): CA 66.443 66.443 66.353 0.090 RESID 52 (T): CB 69.017 69.017 68.618 0.399 RESID 52 (T): H 8.101 8.101 8.578 -0.477 RESID 53 (V): N 120.231 120.231 120.501 -0.270 RESID 53 (V): HA 3.678 3.678 3.664 0.014 RESID 53 (V): C 177.482 177.482 177.186 0.296 RESID 53 (V): CA 66.158 66.158 66.784 -0.627 RESID 53 (V): CB 31.767 31.767 31.839 -0.072 RESID 53 (V): H 7.905 7.905 7.287 0.618 RESID 54 (F): N 118.609 118.609 117.306 1.303 RESID 54 (F): HA 4.233 4.233 4.092 0.141 RESID 54 (F): CA 60.666 60.666 60.469 0.197 RESID 54 (F): CB 39.258 39.258 38.672 0.586 RESID 54 (F): H 8.025 8.025 7.682 0.343 RESID 55 (R): N 117.305 117.305 118.008 -0.703 RESID 55 (R): HA 3.808 3.808 4.017 -0.209 RESID 55 (R): CA 57.710 57.710 57.257 0.453 RESID 55 (R): CB 29.663 29.663 30.831 -1.168 RESID 55 (R): H 8.025 8.025 7.270 0.755 RESID 56 (K): N 118.321 118.321 121.473 -3.152 RESID 56 (K): HA 4.170 4.170 4.096 0.074 RESID 56 (K): CA 57.440 57.440 59.725 -2.285 RESID 56 (K): CB 32.929 32.929 32.228 0.701 RESID 56 (K): H 7.717 7.717 8.156 -0.439 RESID 57 (K): N 118.349 118.349 116.634 1.715 RESID 57 (K): HA 4.289 4.289 4.082 0.207 RESID 57 (K): C 176.891 176.891 177.246 -0.355 RESID 57 (K): CA 56.373 56.373 57.603 -1.230 RESID 57 (K): CB 32.864 32.864 32.501 0.363 RESID 57 (K): H 7.872 7.872 7.401 0.471 RESID 58 (G): N 107.442 107.442 106.738 0.704 RESID 58 (G): C 173.263 173.263 173.607 -0.344 RESID 58 (G): CA 45.557 45.557 44.974 0.583 RESID 58 (G): H 8.060 8.060 7.825 0.235 RESID 59 (H): N 116.928 116.928 120.293 -3.365 RESID 59 (H): HA 4.668 4.668 4.097 0.571 RESID 59 (H): C 173.935 173.935 175.669 -1.734 RESID 59 (H): CA 55.085 55.085 59.416 -4.331 RESID 59 (H): CB 29.223 29.223 30.371 -1.148 RESID 59 (H): H 8.076 8.076 8.471 -0.395 RESID 60 (H): N 119.187 119.187 114.136 5.051 RESID 60 (H): HA 4.671 4.671 4.635 0.036 RESID 60 (H): C 173.926 173.926 174.208 -0.282 RESID 60 (H): CA 55.429 55.429 56.594 -1.165 RESID 60 (H): CB 29.157 29.157 31.430 -2.273 RESID 60 (H): H 8.547 8.547 8.161 0.386 RESID 61 (H): N 120.017 120.017 117.110 2.907 RESID 61 (H): HA 4.667 4.667 4.518 0.149 RESID 61 (H): C 173.994 173.994 173.850 0.144 RESID 61 (H): CA 55.433 55.433 55.733 -0.300 RESID 61 (H): CB 29.201 29.201 30.488 -1.287 RESID 61 (H): H 8.662 8.662 8.131 0.531 RESID 62 (H): N 120.463 120.463 123.786 -3.323 RESID 62 (H): HA 4.657 4.657 4.386 0.271 RESID 62 (H): C 173.939 173.939 175.102 -1.163 RESID 62 (H): CA 55.376 55.376 56.804 -1.428 RESID 62 (H): CB 29.291 29.291 30.219 -0.928 RESID 62 (H): H 8.729 8.729 8.394 0.335 RESID 63 (H): N 120.370 120.370 116.962 3.408 RESID 63 (H): HA 4.658 4.658 4.127 0.531 RESID 63 (H): C 173.564 173.564 174.014 -0.450 RESID 63 (H): CA 55.608 55.608 55.611 -0.003 RESID 63 (H): CB 29.365 29.365 28.360 1.005 RESID 63 (H): H 8.619 8.619 8.140 0.479 N HA C CA CB H RESID 3 (E): 1.576 0.098 -0.510 -0.664 0.066 0.109 RESID 4 (G): 5.270 ----- 1.290 0.459 ----- -0.105 RESID 5 (G): -0.166 ----- 0.706 -0.265 ----- 0.054 RESID 6 (D): -1.227 -0.112 0.961 0.240 -1.018 -0.197 RESID 7 (F): 0.098 -0.022 1.106 -0.427 -0.460 0.442 RESID 8 (D): -0.859 -0.259 0.545 0.362 -0.753 -0.135 RESID 9 (N): 1.662 0.358 0.284 0.316 -0.074 0.114 RESID 10 (Y): 4.207 0.058 0.143 0.799 -0.114 0.133 RESID 11 (Y): 3.689 0.283 -0.447 -0.140 3.002 0.404 RESID 12 (G): 4.672 ----- -0.128 0.278 ----- -0.578 RESID 13 (A): 3.076 -0.152 1.764 0.414 -0.502 0.125 RESID 14 (D): -3.128 -0.117 -0.436 -0.867 -1.508 -0.132 RESID 15 (N): -0.183 -0.031 -0.442 -0.289 0.462 0.050 RESID 16 (Q): -6.506 -0.075 1.295 0.577 1.735 -0.379 RESID 17 (S): 4.634 0.247 0.250 -0.376 1.433 0.275 RESID 18 (E): 1.377 0.269 -1.664 -1.668 -0.437 -0.002 RESID 19 (C): -0.286 0.800 -0.222 -1.539 1.012 -0.403 RESID 20 (E): 4.938 0.174 0.772 -1.565 0.671 0.538 RESID 21 (Y): 3.787 0.248 -0.285 -0.951 2.406 0.051 RESID 22 (T): 6.456 0.065 0.662 -1.269 1.306 -0.554 RESID 23 (D): 1.107 -0.285 -0.178 -0.542 -2.199 -0.083 RESID 24 (W): 1.675 -0.726 1.015 0.412 0.349 0.239 RESID 25 (K): 3.761 -0.144 0.492 1.771 0.834 0.338 RESID 26 (S): -1.905 0.019 -0.310 -1.177 -0.372 0.364 RESID 27 (S): 0.310 -0.237 0.768 0.698 0.147 0.575 RESID 28 (G): 2.737 ----- 1.448 1.134 ----- 0.535 RESID 29 (A): -0.109 -0.215 0.964 0.495 -0.153 0.244 RESID 30 (L): -0.680 -0.096 ----- 1.377 0.312 0.083 RESID 31 (I): -2.987 -0.213 ----- 2.406 -0.737 -0.046 RESID 32 (P): ----- -0.277 2.932 2.956 0.928 ----- RESID 33 (A): -1.813 -0.318 2.132 2.889 -1.900 -0.440 RESID 34 (I): 1.673 -0.501 1.182 2.641 -2.796 0.625 RESID 35 (Y): -1.299 -0.132 0.386 -0.120 -0.481 0.612 RESID 36 (M): -1.456 -0.241 0.374 0.720 0.149 0.144 RESID 37 (L): 2.852 -0.016 0.471 1.441 1.348 -0.193 RESID 38 (V): 1.670 -0.377 0.710 2.449 -0.820 0.807 RESID 39 (F): -1.456 0.126 2.243 -0.909 -0.745 0.684 RESID 40 (L): 3.539 -0.369 3.633 3.032 1.103 0.784 RESID 41 (L): -1.030 -0.467 2.267 1.072 -1.909 0.376 RESID 42 (G): -1.707 ----- 0.549 -0.041 ----- -0.120 RESID 43 (T): -0.717 0.143 1.688 -0.161 0.517 0.396 RESID 44 (T): -1.471 0.455 0.326 -0.548 2.470 -0.091 RESID 45 (G): 1.635 ----- -0.576 0.980 ----- 0.566 RESID 46 (N): -2.818 -0.071 -0.577 0.096 0.164 -0.577 RESID 47 (G): 0.524 ----- 0.186 1.439 ----- 0.829 RESID 48 (L): 3.176 -0.663 2.873 2.825 -0.166 0.599 RESID 49 (V): 0.933 -0.262 0.707 1.377 -1.788 0.295 RESID 50 (L): 3.339 -0.546 ----- 0.297 -0.246 0.143 RESID 51 (W): -4.168 0.172 0.057 -0.279 0.859 0.167 RESID 52 (T): -1.184 -0.104 0.239 0.090 0.399 -0.477 RESID 53 (V): -0.270 0.014 0.296 -0.627 -0.072 0.618 RESID 54 (F): 1.303 0.141 ----- 0.197 0.586 0.343 RESID 55 (R): -0.703 -0.209 ----- 0.453 -1.168 0.755 RESID 56 (K): -3.152 0.074 ----- -2.285 0.701 -0.439 RESID 57 (K): 1.715 0.207 -0.355 -1.230 0.363 0.471 RESID 58 (G): 0.704 ----- -0.344 0.583 ----- 0.235 RESID 59 (H): -3.365 0.571 -1.734 -4.331 -1.148 -0.395 RESID 60 (H): 5.051 0.036 -0.282 -1.165 -2.273 0.386 RESID 61 (H): 2.907 0.149 0.144 -0.300 -1.287 0.531 RESID 62 (H): -3.323 0.271 -1.163 -1.428 -0.928 0.335 RESID 63 (H): 3.408 0.531 -0.450 -0.003 1.005 0.479 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 61 Average Difference: -0.732 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 65 Average Difference: 0.044 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 56 Average Difference: -0.494 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 62 Average Difference: -0.194 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 54 Average Difference: 0.048 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 61 Average Difference: -0.175 +/- 0.378 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 123.761 -0.216 RESID 2 (E): HA 4.386 4.386 4.405 -0.019 RESID 2 (E): C 175.742 175.742 175.903 -0.161 RESID 2 (E): CA 56.363 56.363 56.814 -0.451 RESID 2 (E): CB 29.755 29.755 30.059 -0.305 RESID 2 (E): H 8.765 8.765 8.749 0.016 RESID 3 (E): N 122.227 122.227 123.836 -1.609 RESID 3 (E): HA 4.333 4.333 4.508 -0.175 RESID 3 (E): C 176.636 176.636 176.864 -0.228 RESID 3 (E): CA 56.488 56.488 55.940 0.548 RESID 3 (E): CB 29.757 29.757 30.073 -0.317 RESID 3 (E): H 8.550 8.550 9.003 -0.453 RESID 4 (G): N 110.108 110.108 106.902 3.206 RESID 4 (G): C 174.548 174.548 173.326 1.222 RESID 4 (G): CA 45.475 45.475 44.958 0.517 RESID 4 (G): H 8.453 8.453 7.994 0.459 RESID 5 (G): N 108.466 108.466 109.754 -1.288 RESID 5 (G): C 173.790 173.790 172.920 0.870 RESID 5 (G): CA 45.364 45.364 45.155 0.209 RESID 5 (G): H 8.168 8.168 7.340 0.828 RESID 6 (D): N 119.764 119.764 120.713 -0.949 RESID 6 (D): HA 4.583 4.583 4.586 -0.003 RESID 6 (D): C 175.811 175.811 175.725 0.086 RESID 6 (D): CA 53.992 53.992 53.291 0.701 RESID 6 (D): CB 40.257 40.257 40.848 -0.591 RESID 6 (D): H 8.187 8.187 8.144 0.043 RESID 7 (F): N 119.941 119.941 115.844 4.097 RESID 7 (F): HA 4.566 4.566 3.992 0.574 RESID 7 (F): C 175.636 175.636 173.917 1.719 RESID 7 (F): CA 58.071 58.071 58.222 -0.151 RESID 7 (F): CB 39.319 39.319 36.380 2.939 RESID 7 (F): H 8.103 8.103 7.303 0.800 RESID 8 (D): N 120.418 120.418 118.798 1.620 RESID 8 (D): HA 4.537 4.537 4.760 -0.223 RESID 8 (D): C 175.548 175.548 175.609 -0.061 RESID 8 (D): CA 54.373 54.373 54.302 0.071 RESID 8 (D): CB 40.386 40.386 41.307 -0.921 RESID 8 (D): H 8.177 8.177 8.068 0.109 RESID 9 (N): N 118.260 118.260 117.311 0.949 RESID 9 (N): HA 4.587 4.587 4.933 -0.346 RESID 9 (N): C 174.782 174.782 173.493 1.289 RESID 9 (N): CA 53.397 53.397 53.756 -0.359 RESID 9 (N): CB 38.762 38.762 39.533 -0.771 RESID 9 (N): H 8.057 8.057 8.295 -0.238 RESID 10 (Y): N 120.145 120.145 118.191 1.954 RESID 10 (Y): HA 4.439 4.439 4.661 -0.222 RESID 10 (Y): C 175.520 175.520 174.502 1.018 RESID 10 (Y): CA 58.369 58.369 58.384 -0.015 RESID 10 (Y): CB 38.749 38.749 40.203 -1.454 RESID 10 (Y): H 7.951 7.951 8.021 -0.070 RESID 11 (Y): N 121.223 121.223 122.102 -0.879 RESID 11 (Y): HA 4.499 4.499 4.410 0.089 RESID 11 (Y): C 175.974 175.974 176.409 -0.435 RESID 11 (Y): CA 58.073 58.073 59.308 -1.235 RESID 11 (Y): CB 38.671 38.671 36.746 1.925 RESID 11 (Y): H 7.971 7.971 8.362 -0.391 RESID 12 (G): N 109.861 109.861 112.462 -2.601 RESID 12 (G): C 173.775 173.775 172.980 0.795 RESID 12 (G): CA 45.380 45.380 45.381 -0.001 RESID 12 (G): H 7.769 7.769 7.918 -0.149 RESID 13 (A): N 123.378 123.378 123.758 -0.380 RESID 13 (A): HA 4.302 4.302 4.285 0.017 RESID 13 (A): C 177.509 177.509 176.084 1.425 RESID 13 (A): CA 52.627 52.627 52.194 0.433 RESID 13 (A): CB 19.444 19.444 18.985 0.459 RESID 13 (A): H 7.975 7.975 7.831 0.144 RESID 14 (D): N 118.494 118.494 120.746 -2.252 RESID 14 (D): HA 4.634 4.634 4.505 0.129 RESID 14 (D): C 175.747 175.747 176.246 -0.499 RESID 14 (D): CA 54.002 54.002 55.925 -1.923 RESID 14 (D): CB 40.162 40.162 41.404 -1.242 RESID 14 (D): H 8.307 8.307 8.922 -0.615 RESID 15 (N): N 118.834 118.834 115.381 3.453 RESID 15 (N): HA 4.662 4.662 4.821 -0.159 RESID 15 (N): C 175.258 175.258 175.109 0.149 RESID 15 (N): CA 53.515 53.515 53.575 -0.060 RESID 15 (N): CB 38.757 38.757 37.568 1.189 RESID 15 (N): H 8.221 8.221 8.303 -0.082 RESID 16 (Q): N 120.413 120.413 120.094 0.319 RESID 16 (Q): HA 4.355 4.355 4.208 0.147 RESID 16 (Q): C 176.096 176.096 175.525 0.571 RESID 16 (Q): CA 56.240 56.240 56.000 0.240 RESID 16 (Q): CB 29.370 29.370 27.831 1.539 RESID 16 (Q): H 8.295 8.295 8.569 -0.274 RESID 17 (S): N 116.692 116.692 111.144 5.548 RESID 17 (S): HA 4.428 4.428 4.294 0.134 RESID 17 (S): C 174.523 174.523 173.782 0.741 RESID 17 (S): CA 58.683 58.683 58.575 0.108 RESID 17 (S): CB 63.794 63.794 61.808 1.986 RESID 17 (S): H 8.267 8.267 8.178 0.089 RESID 18 (E): N 122.142 122.142 120.217 1.925 RESID 18 (E): HA 4.363 4.363 4.211 0.152 RESID 18 (E): C 175.937 175.937 176.390 -0.453 RESID 18 (E): CA 56.305 56.305 57.639 -1.334 RESID 18 (E): CB 29.506 29.506 30.384 -0.878 RESID 18 (E): H 8.330 8.330 8.078 0.252 RESID 19 (C): N 120.077 120.077 115.794 4.283 RESID 19 (C): HA 4.432 4.432 4.200 0.232 RESID 19 (C): C 174.442 174.442 174.124 0.318 RESID 19 (C): CA 58.613 58.613 59.652 -1.039 RESID 19 (C): CB 27.999 27.999 26.753 1.246 RESID 19 (C): H 8.276 8.276 8.784 -0.508 RESID 20 (E): N 123.369 123.369 119.719 3.650 RESID 20 (E): HA 4.303 4.303 3.608 0.695 RESID 20 (E): C 175.858 175.858 175.948 -0.090 RESID 20 (E): CA 56.457 56.457 56.653 -0.196 RESID 20 (E): CB 29.150 29.150 29.687 -0.537 RESID 20 (E): H 8.400 8.400 8.189 0.211 RESID 21 (Y): N 119.980 119.980 115.295 4.685 RESID 21 (Y): HA 4.544 4.544 4.273 0.271 RESID 21 (Y): C 175.669 175.669 175.661 0.008 RESID 21 (Y): CA 58.103 58.103 59.369 -1.266 RESID 21 (Y): CB 38.677 38.677 36.199 2.478 RESID 21 (Y): H 7.991 7.991 8.083 -0.092 RESID 22 (T): N 113.984 113.984 105.620 8.364 RESID 22 (T): HA 4.164 4.164 4.582 -0.418 RESID 22 (T): C 174.259 174.259 173.862 0.397 RESID 22 (T): CA 62.381 62.381 61.986 0.395 RESID 22 (T): CB 69.551 69.551 70.098 -0.547 RESID 22 (T): H 7.821 7.821 7.879 -0.058 RESID 23 (D): N 121.930 121.930 121.003 0.927 RESID 23 (D): HA 4.671 4.671 4.729 -0.058 RESID 23 (D): C 176.164 176.164 176.677 -0.513 RESID 23 (D): CA 53.681 53.681 54.625 -0.944 RESID 23 (D): CB 39.606 39.606 41.013 -1.407 RESID 23 (D): H 8.106 8.106 8.377 -0.271 RESID 24 (W): N 121.947 121.947 119.984 1.963 RESID 24 (W): HA 4.482 4.482 4.556 -0.074 RESID 24 (W): C 176.496 176.496 175.893 0.603 RESID 24 (W): CA 58.238 58.238 59.531 -1.293 RESID 24 (W): CB 29.189 29.189 28.368 0.821 RESID 24 (W): H 7.991 7.991 8.659 -0.668 RESID 25 (K): N 119.673 119.673 115.286 4.387 RESID 25 (K): HA 3.989 3.989 4.257 -0.268 RESID 25 (K): C 176.770 176.770 175.282 1.488 RESID 25 (K): CA 57.467 57.467 54.619 2.848 RESID 25 (K): CB 31.953 31.953 31.422 0.531 RESID 25 (K): H 7.588 7.588 7.134 0.454 RESID 26 (S): N 114.157 114.157 116.292 -2.135 RESID 26 (S): HA 4.462 4.462 4.023 0.439 RESID 26 (S): C 175.126 175.126 174.139 0.987 RESID 26 (S): CA 58.673 58.673 59.413 -0.740 RESID 26 (S): CB 63.801 63.801 61.641 2.160 RESID 26 (S): H 7.823 7.823 7.998 -0.175 RESID 27 (S): N 117.353 117.353 113.776 3.577 RESID 27 (S): HA 4.288 4.288 4.511 -0.223 RESID 27 (S): C 175.598 175.598 173.833 1.765 RESID 27 (S): CA 60.216 60.216 58.390 1.826 RESID 27 (S): CB 63.684 63.684 63.203 0.481 RESID 27 (S): H 8.178 8.178 8.002 0.176 RESID 28 (G): N 110.249 110.249 107.504 2.745 RESID 28 (G): C 174.667 174.667 172.983 1.684 RESID 28 (G): CA 46.276 46.276 45.848 0.428 RESID 28 (G): H 8.359 8.359 7.891 0.468 RESID 29 (A): N 121.959 121.959 120.782 1.177 RESID 29 (A): HA 4.328 4.328 4.678 -0.350 RESID 29 (A): C 177.873 177.873 176.777 1.096 RESID 29 (A): CA 53.261 53.261 52.466 0.795 RESID 29 (A): CB 19.637 19.637 19.654 -0.017 RESID 29 (A): H 7.931 7.931 7.801 0.130 RESID 30 (L): N 117.460 117.460 118.177 -0.717 RESID 30 (L): HA 4.208 4.208 4.627 -0.419 RESID 30 (L): CA 57.392 57.392 55.365 2.026 RESID 30 (L): CB 42.605 42.605 42.663 -0.058 RESID 30 (L): H 7.924 7.924 7.845 0.079 RESID 31 (I): N 117.379 117.379 117.579 -0.200 RESID 31 (I): HA 3.923 3.923 4.453 -0.530 RESID 31 (I): CA 66.011 66.011 62.331 3.680 RESID 31 (I): CB 35.223 35.223 35.690 -0.467 RESID 31 (I): H 8.100 8.100 7.888 0.212 RESID 32 (P): HA 4.318 4.318 4.671 -0.353 RESID 32 (P): C 178.706 178.706 176.463 2.243 RESID 32 (P): CA 66.031 66.031 63.697 2.334 RESID 32 (P): CB 31.267 31.267 30.741 0.526 RESID 33 (A): N 119.040 119.040 120.003 -0.963 RESID 33 (A): HA 4.195 4.195 4.480 -0.285 RESID 33 (A): C 179.052 179.052 177.173 1.879 RESID 33 (A): CA 55.393 55.393 52.837 2.555 RESID 33 (A): CB 18.531 18.531 19.102 -0.571 RESID 33 (A): H 7.462 7.462 8.316 -0.854 RESID 34 (I): N 118.037 118.037 112.078 5.959 RESID 34 (I): HA 3.722 3.722 4.292 -0.570 RESID 34 (I): C 177.827 177.827 176.621 1.206 RESID 34 (I): CA 65.023 65.023 62.088 2.935 RESID 34 (I): CB 37.341 37.341 39.736 -2.396 RESID 34 (I): H 8.176 8.176 7.378 0.798 RESID 35 (Y): N 118.783 118.783 120.924 -2.141 RESID 35 (Y): HA 4.145 4.145 4.579 -0.434 RESID 35 (Y): C 178.062 178.062 175.950 2.112 RESID 35 (Y): CA 61.548 61.548 60.198 1.350 RESID 35 (Y): CB 37.742 37.742 37.688 0.054 RESID 35 (Y): H 8.306 8.306 8.013 0.293 RESID 36 (M): N 118.068 118.068 117.188 0.880 RESID 36 (M): HA 4.317 4.317 4.626 -0.309 RESID 36 (M): C 178.183 178.183 176.717 1.466 RESID 36 (M): CA 58.533 58.533 56.348 2.185 RESID 36 (M): CB 32.288 32.288 32.847 -0.559 RESID 36 (M): H 8.090 8.090 7.815 0.275 RESID 37 (L): N 120.316 120.316 116.632 3.684 RESID 37 (L): HA 4.115 4.115 4.473 -0.358 RESID 37 (L): C 178.353 178.353 176.662 1.691 RESID 37 (L): CA 58.330 58.330 56.694 1.636 RESID 37 (L): CB 41.914 41.914 40.788 1.126 RESID 37 (L): H 8.106 8.106 8.177 -0.071 RESID 38 (V): N 118.385 118.385 117.464 0.921 RESID 38 (V): HA 3.529 3.529 4.034 -0.505 RESID 38 (V): C 178.216 178.216 176.759 1.457 RESID 38 (V): CA 67.042 67.042 63.779 3.263 RESID 38 (V): CB 31.625 31.625 32.447 -0.822 RESID 38 (V): H 8.305 8.305 7.291 1.014 RESID 39 (F): N 120.216 120.216 121.766 -1.550 RESID 39 (F): HA 4.261 4.261 4.163 0.098 RESID 39 (F): C 178.597 178.597 176.853 1.744 RESID 39 (F): CA 61.320 61.320 62.201 -0.881 RESID 39 (F): CB 38.889 38.889 39.524 -0.635 RESID 39 (F): H 8.196 8.196 7.958 0.238 RESID 40 (L): N 120.772 120.772 118.452 2.320 RESID 40 (L): HA 4.050 4.050 4.395 -0.345 RESID 40 (L): C 179.666 179.666 175.766 3.900 RESID 40 (L): CA 57.906 57.906 54.696 3.210 RESID 40 (L): CB 42.340 42.340 41.068 1.272 RESID 40 (L): H 8.452 8.452 7.699 0.753 RESID 41 (L): N 119.185 119.185 120.518 -1.333 RESID 41 (L): HA 4.099 4.099 4.475 -0.376 RESID 41 (L): C 178.878 178.878 177.695 1.183 RESID 41 (L): CA 57.386 57.386 54.638 2.748 RESID 41 (L): CB 41.855 41.855 43.513 -1.658 RESID 41 (L): H 8.435 8.435 7.541 0.894 RESID 42 (G): N 105.718 105.718 106.531 -0.813 RESID 42 (G): C 174.908 174.908 173.823 1.085 RESID 42 (G): CA 46.642 46.642 46.726 -0.084 RESID 42 (G): H 8.208 8.208 8.092 0.116 RESID 43 (T): N 111.959 111.959 111.531 0.428 RESID 43 (T): HA 4.348 4.348 4.419 -0.071 RESID 43 (T): C 175.665 175.665 174.049 1.616 RESID 43 (T): CA 63.097 63.097 60.792 2.305 RESID 43 (T): CB 69.867 69.867 69.857 0.010 RESID 43 (T): H 7.789 7.789 7.241 0.548 RESID 44 (T): N 113.271 113.271 115.955 -2.684 RESID 44 (T): HA 4.308 4.308 4.092 0.216 RESID 44 (T): C 175.754 175.754 175.501 0.253 RESID 44 (T): CA 63.194 63.194 63.398 -0.204 RESID 44 (T): CB 70.171 70.171 67.431 2.740 RESID 44 (T): H 7.833 7.833 8.448 -0.615 RESID 45 (G): N 109.879 109.879 107.144 2.735 RESID 45 (G): C 175.221 175.221 173.996 1.225 RESID 45 (G): CA 46.539 46.539 45.195 1.344 RESID 45 (G): H 8.259 8.259 8.154 0.105 RESID 46 (N): N 117.998 117.998 116.605 1.393 RESID 46 (N): HA 4.612 4.612 4.870 -0.258 RESID 46 (N): C 176.215 176.215 175.780 0.435 RESID 46 (N): CA 54.840 54.840 53.924 0.916 RESID 46 (N): CB 38.566 38.566 40.276 -1.710 RESID 46 (N): H 8.235 8.235 8.170 0.065 RESID 47 (G): N 106.990 106.990 106.496 0.494 RESID 47 (G): C 174.659 174.659 174.263 0.396 RESID 47 (G): CA 46.979 46.979 45.443 1.536 RESID 47 (G): H 8.425 8.425 8.174 0.251 RESID 48 (L): N 120.699 120.699 115.877 4.822 RESID 48 (L): HA 4.300 4.300 4.956 -0.656 RESID 48 (L): C 179.482 179.482 175.931 3.551 RESID 48 (L): CA 57.445 57.445 54.187 3.258 RESID 48 (L): CB 41.566 41.566 41.804 -0.238 RESID 48 (L): H 7.956 7.956 7.432 0.524 RESID 49 (V): N 120.101 120.101 117.567 2.534 RESID 49 (V): HA 3.879 3.879 4.249 -0.370 RESID 49 (V): C 177.535 177.535 176.391 1.144 RESID 49 (V): CA 65.862 65.862 64.395 1.467 RESID 49 (V): CB 31.779 31.779 34.630 -2.850 RESID 49 (V): H 7.919 7.919 7.765 0.154 RESID 50 (L): N 119.268 119.268 117.405 1.863 RESID 50 (L): HA 4.043 4.043 4.785 -0.743 RESID 50 (L): CA 57.845 57.845 57.166 0.679 RESID 50 (L): CB 41.877 41.877 42.908 -1.031 RESID 50 (L): H 7.731 7.731 7.607 0.124 RESID 51 (W): N 118.033 118.033 122.181 -4.148 RESID 51 (W): HA 4.592 4.592 4.502 0.090 RESID 51 (W): C 177.302 177.302 176.009 1.293 RESID 51 (W): CA 59.789 59.789 59.810 -0.021 RESID 51 (W): CB 30.207 30.207 28.807 1.400 RESID 51 (W): H 8.070 8.070 7.697 0.373 RESID 52 (T): N 113.014 113.014 114.193 -1.179 RESID 52 (T): HA 3.746 3.746 3.769 -0.023 RESID 52 (T): C 176.361 176.361 176.089 0.272 RESID 52 (T): CA 66.443 66.443 64.730 1.713 RESID 52 (T): CB 69.017 69.017 68.895 0.122 RESID 52 (T): H 8.101 8.101 8.172 -0.071 RESID 53 (V): N 120.231 120.231 120.582 -0.351 RESID 53 (V): HA 3.678 3.678 3.528 0.150 RESID 53 (V): C 177.482 177.482 177.830 -0.348 RESID 53 (V): CA 66.158 66.158 65.912 0.246 RESID 53 (V): CB 31.767 31.767 31.691 0.076 RESID 53 (V): H 7.905 7.905 7.695 0.210 RESID 54 (F): N 118.609 118.609 117.236 1.373 RESID 54 (F): HA 4.233 4.233 4.248 -0.015 RESID 54 (F): CA 60.666 60.666 59.426 1.240 RESID 54 (F): CB 39.258 39.258 36.602 2.656 RESID 54 (F): H 8.025 8.025 7.833 0.192 RESID 55 (R): N 117.305 117.305 118.757 -1.452 RESID 55 (R): HA 3.808 3.808 4.315 -0.507 RESID 55 (R): CA 57.710 57.710 56.835 0.875 RESID 55 (R): CB 29.663 29.663 31.978 -2.315 RESID 55 (R): H 8.025 8.025 8.176 -0.151 RESID 56 (K): N 118.321 118.321 119.722 -1.401 RESID 56 (K): HA 4.170 4.170 4.040 0.130 RESID 56 (K): CA 57.440 57.440 58.906 -1.466 RESID 56 (K): CB 32.929 32.929 31.642 1.287 RESID 56 (K): H 7.717 7.717 7.916 -0.199 RESID 57 (K): N 118.349 118.349 118.411 -0.062 RESID 57 (K): HA 4.289 4.289 4.092 0.197 RESID 57 (K): C 176.891 176.891 177.333 -0.442 RESID 57 (K): CA 56.373 56.373 57.512 -1.139 RESID 57 (K): CB 32.864 32.864 32.800 0.064 RESID 57 (K): H 7.872 7.872 7.619 0.253 RESID 58 (G): N 107.442 107.442 106.745 0.697 RESID 58 (G): C 173.263 173.263 174.204 -0.941 RESID 58 (G): CA 45.557 45.557 45.040 0.517 RESID 58 (G): H 8.060 8.060 7.625 0.435 RESID 59 (H): N 116.928 116.928 119.023 -2.095 RESID 59 (H): HA 4.668 4.668 3.752 0.916 RESID 59 (H): C 173.935 173.935 175.808 -1.873 RESID 59 (H): CA 55.085 55.085 60.258 -5.173 RESID 59 (H): CB 29.223 29.223 28.321 0.902 RESID 59 (H): H 8.076 8.076 8.721 -0.645 RESID 60 (H): N 119.187 119.187 118.938 0.249 RESID 60 (H): HA 4.671 4.671 4.527 0.144 RESID 60 (H): C 173.926 173.926 175.324 -1.398 RESID 60 (H): CA 55.429 55.429 56.824 -1.395 RESID 60 (H): CB 29.157 29.157 31.321 -2.164 RESID 60 (H): H 8.547 8.547 8.081 0.466 RESID 61 (H): N 120.017 120.017 116.477 3.540 RESID 61 (H): HA 4.667 4.667 4.849 -0.182 RESID 61 (H): C 173.994 173.994 174.339 -0.345 RESID 61 (H): CA 55.433 55.433 55.958 -0.525 RESID 61 (H): CB 29.201 29.201 31.246 -2.045 RESID 61 (H): H 8.662 8.662 8.462 0.200 RESID 62 (H): N 120.463 120.463 123.316 -2.853 RESID 62 (H): HA 4.657 4.657 4.396 0.261 RESID 62 (H): C 173.939 173.939 174.824 -0.885 RESID 62 (H): CA 55.376 55.376 57.872 -2.496 RESID 62 (H): CB 29.291 29.291 30.554 -1.263 RESID 62 (H): H 8.729 8.729 8.844 -0.115 RESID 63 (H): N 120.370 120.370 115.122 5.248 RESID 63 (H): HA 4.658 4.658 4.677 -0.019 RESID 63 (H): C 173.564 173.564 173.849 -0.285 RESID 63 (H): CA 55.608 55.608 55.242 0.366 RESID 63 (H): CB 29.365 29.365 32.183 -2.818 RESID 63 (H): H 8.619 8.619 8.366 0.253 N HA C CA CB H RESID 3 (E): -1.609 -0.175 -0.228 0.548 -0.317 -0.453 RESID 4 (G): 3.206 ----- 1.222 0.517 ----- 0.459 RESID 5 (G): -1.288 ----- 0.870 0.209 ----- 0.828 RESID 6 (D): -0.949 -0.003 0.086 0.701 -0.591 0.043 RESID 7 (F): 4.097 0.574 1.719 -0.151 2.939 0.800 RESID 8 (D): 1.620 -0.223 -0.061 0.071 -0.921 0.109 RESID 9 (N): 0.949 -0.346 1.289 -0.359 -0.771 -0.238 RESID 10 (Y): 1.954 -0.222 1.018 -0.015 -1.454 -0.070 RESID 11 (Y): -0.879 0.089 -0.435 -1.235 1.925 -0.391 RESID 12 (G): -2.601 ----- 0.795 -0.001 ----- -0.149 RESID 13 (A): -0.380 0.017 1.425 0.433 0.459 0.144 RESID 14 (D): -2.252 0.129 -0.499 -1.923 -1.242 -0.615 RESID 15 (N): 3.453 -0.159 0.149 -0.060 1.189 -0.082 RESID 16 (Q): 0.319 0.147 0.571 0.240 1.539 -0.274 RESID 17 (S): 5.548 0.134 0.741 0.108 1.986 0.089 RESID 18 (E): 1.925 0.152 -0.453 -1.334 -0.878 0.252 RESID 19 (C): 4.283 0.232 0.318 -1.039 1.246 -0.508 RESID 20 (E): 3.650 0.695 -0.090 -0.196 -0.537 0.211 RESID 21 (Y): 4.685 0.271 0.008 -1.266 2.478 -0.092 RESID 22 (T): 8.364 -0.418 0.397 0.395 -0.547 -0.058 RESID 23 (D): 0.927 -0.058 -0.513 -0.944 -1.407 -0.271 RESID 24 (W): 1.963 -0.074 0.603 -1.293 0.821 -0.668 RESID 25 (K): 4.387 -0.268 1.488 2.848 0.531 0.454 RESID 26 (S): -2.135 0.439 0.987 -0.740 2.160 -0.175 RESID 27 (S): 3.577 -0.223 1.765 1.826 0.481 0.176 RESID 28 (G): 2.745 ----- 1.684 0.428 ----- 0.468 RESID 29 (A): 1.177 -0.350 1.096 0.795 -0.017 0.130 RESID 30 (L): -0.717 -0.419 ----- 2.026 -0.058 0.079 RESID 31 (I): -0.200 -0.530 ----- 3.680 -0.467 0.212 RESID 32 (P): ----- -0.353 2.243 2.334 0.526 ----- RESID 33 (A): -0.963 -0.285 1.879 2.555 -0.571 -0.854 RESID 34 (I): 5.959 -0.570 1.206 2.935 -2.396 0.798 RESID 35 (Y): -2.141 -0.434 2.112 1.350 0.054 0.293 RESID 36 (M): 0.880 -0.309 1.466 2.185 -0.559 0.275 RESID 37 (L): 3.684 -0.358 1.691 1.636 1.126 -0.071 RESID 38 (V): 0.921 -0.505 1.457 3.263 -0.822 1.014 RESID 39 (F): -1.550 0.098 1.744 -0.881 -0.635 0.238 RESID 40 (L): 2.320 -0.345 3.900 3.210 1.272 0.753 RESID 41 (L): -1.333 -0.376 1.183 2.748 -1.658 0.894 RESID 42 (G): -0.813 ----- 1.085 -0.084 ----- 0.116 RESID 43 (T): 0.428 -0.071 1.616 2.305 0.010 0.548 RESID 44 (T): -2.684 0.216 0.253 -0.204 2.740 -0.615 RESID 45 (G): 2.735 ----- 1.225 1.344 ----- 0.105 RESID 46 (N): 1.393 -0.258 0.435 0.916 -1.710 0.065 RESID 47 (G): 0.494 ----- 0.396 1.536 ----- 0.251 RESID 48 (L): 4.822 -0.656 3.551 3.258 -0.238 0.524 RESID 49 (V): 2.534 -0.370 1.144 1.467 -2.850 0.154 RESID 50 (L): 1.863 -0.743 ----- 0.679 -1.031 0.124 RESID 51 (W): -4.148 0.090 1.293 -0.021 1.400 0.373 RESID 52 (T): -1.179 -0.023 0.272 1.713 0.122 -0.071 RESID 53 (V): -0.351 0.150 -0.348 0.246 0.076 0.210 RESID 54 (F): 1.373 -0.015 ----- 1.240 2.656 0.192 RESID 55 (R): -1.452 -0.507 ----- 0.875 -2.315 -0.151 RESID 56 (K): -1.401 0.130 ----- -1.466 1.287 -0.199 RESID 57 (K): -0.062 0.197 -0.442 -1.139 0.064 0.253 RESID 58 (G): 0.697 ----- -0.941 0.517 ----- 0.435 RESID 59 (H): -2.095 0.916 -1.873 -5.173 0.902 -0.645 RESID 60 (H): 0.249 0.144 -1.398 -1.395 -2.164 0.466 RESID 61 (H): 3.540 -0.182 -0.345 -0.525 -2.045 0.200 RESID 62 (H): -2.853 0.261 -0.885 -2.496 -1.263 -0.115 RESID 63 (H): 5.248 -0.019 -0.285 0.366 -2.818 0.253 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 61 Average Difference: -1.012 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 65 Average Difference: 0.065 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 56 Average Difference: -0.704 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 62 Average Difference: -0.470 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 54 Average Difference: 0.048 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 61 Average Difference: -0.102 +/- 0.401 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.151 3.394 RESID 2 (E): HA 4.386 4.386 4.133 0.253 RESID 2 (E): C 175.742 175.742 176.329 -0.587 RESID 2 (E): CA 56.363 56.363 56.934 -0.571 RESID 2 (E): CB 29.755 29.755 27.302 2.454 RESID 2 (E): H 8.765 8.765 8.800 -0.035 RESID 3 (E): N 122.227 122.227 119.044 3.183 RESID 3 (E): HA 4.333 4.333 4.178 0.155 RESID 3 (E): C 176.636 176.636 177.374 -0.738 RESID 3 (E): CA 56.488 56.488 56.479 0.009 RESID 3 (E): CB 29.757 29.757 29.479 0.278 RESID 3 (E): H 8.550 8.550 8.278 0.272 RESID 4 (G): N 110.108 110.108 109.381 0.727 RESID 4 (G): C 174.548 174.548 174.856 -0.308 RESID 4 (G): CA 45.475 45.475 45.144 0.331 RESID 4 (G): H 8.453 8.453 7.869 0.584 RESID 5 (G): N 108.466 108.466 107.830 0.636 RESID 5 (G): C 173.790 173.790 174.586 -0.796 RESID 5 (G): CA 45.364 45.364 46.262 -0.898 RESID 5 (G): H 8.168 8.168 8.690 -0.522 RESID 6 (D): N 119.764 119.764 121.675 -1.911 RESID 6 (D): HA 4.583 4.583 4.696 -0.113 RESID 6 (D): C 175.811 175.811 176.272 -0.461 RESID 6 (D): CA 53.992 53.992 53.674 0.318 RESID 6 (D): CB 40.257 40.257 41.525 -1.268 RESID 6 (D): H 8.187 8.187 8.382 -0.195 RESID 7 (F): N 119.941 119.941 119.239 0.702 RESID 7 (F): HA 4.566 4.566 4.452 0.114 RESID 7 (F): C 175.636 175.636 175.338 0.298 RESID 7 (F): CA 58.071 58.071 58.278 -0.207 RESID 7 (F): CB 39.319 39.319 37.576 1.743 RESID 7 (F): H 8.103 8.103 8.205 -0.102 RESID 8 (D): N 120.418 120.418 117.386 3.032 RESID 8 (D): HA 4.537 4.537 4.217 0.320 RESID 8 (D): C 175.548 175.548 175.093 0.455 RESID 8 (D): CA 54.373 54.373 55.768 -1.395 RESID 8 (D): CB 40.386 40.386 40.264 0.122 RESID 8 (D): H 8.177 8.177 8.858 -0.681 RESID 9 (N): N 118.260 118.260 117.530 0.730 RESID 9 (N): HA 4.587 4.587 4.924 -0.337 RESID 9 (N): C 174.782 174.782 175.181 -0.399 RESID 9 (N): CA 53.397 53.397 52.771 0.626 RESID 9 (N): CB 38.762 38.762 40.107 -1.345 RESID 9 (N): H 8.057 8.057 8.301 -0.244 RESID 10 (Y): N 120.145 120.145 122.112 -1.967 RESID 10 (Y): HA 4.439 4.439 4.141 0.298 RESID 10 (Y): C 175.520 175.520 173.689 1.831 RESID 10 (Y): CA 58.369 58.369 59.624 -1.255 RESID 10 (Y): CB 38.749 38.749 38.052 0.697 RESID 10 (Y): H 7.951 7.951 8.877 -0.926 RESID 11 (Y): N 121.223 121.223 119.075 2.148 RESID 11 (Y): HA 4.499 4.499 4.522 -0.023 RESID 11 (Y): C 175.974 175.974 174.764 1.210 RESID 11 (Y): CA 58.073 58.073 57.772 0.301 RESID 11 (Y): CB 38.671 38.671 39.241 -0.570 RESID 11 (Y): H 7.971 7.971 7.661 0.310 RESID 12 (G): N 109.861 109.861 112.878 -3.017 RESID 12 (G): C 173.775 173.775 173.687 0.088 RESID 12 (G): CA 45.380 45.380 45.789 -0.409 RESID 12 (G): H 7.769 7.769 7.852 -0.083 RESID 13 (A): N 123.378 123.378 123.122 0.256 RESID 13 (A): HA 4.302 4.302 4.598 -0.296 RESID 13 (A): C 177.509 177.509 176.719 0.790 RESID 13 (A): CA 52.627 52.627 51.548 1.079 RESID 13 (A): CB 19.444 19.444 18.726 0.718 RESID 13 (A): H 7.975 7.975 8.277 -0.302 RESID 14 (D): N 118.494 118.494 117.319 1.175 RESID 14 (D): HA 4.634 4.634 4.372 0.262 RESID 14 (D): C 175.747 175.747 175.147 0.600 RESID 14 (D): CA 54.002 54.002 54.103 -0.101 RESID 14 (D): CB 40.162 40.162 40.134 0.028 RESID 14 (D): H 8.307 8.307 8.096 0.211 RESID 15 (N): N 118.834 118.834 117.756 1.078 RESID 15 (N): HA 4.662 4.662 4.795 -0.133 RESID 15 (N): C 175.258 175.258 174.453 0.805 RESID 15 (N): CA 53.515 53.515 52.201 1.314 RESID 15 (N): CB 38.757 38.757 38.351 0.406 RESID 15 (N): H 8.221 8.221 7.579 0.642 RESID 16 (Q): N 120.413 120.413 119.843 0.570 RESID 16 (Q): HA 4.355 4.355 4.181 0.174 RESID 16 (Q): C 176.096 176.096 177.036 -0.940 RESID 16 (Q): CA 56.240 56.240 57.445 -1.205 RESID 16 (Q): CB 29.370 29.370 28.980 0.390 RESID 16 (Q): H 8.295 8.295 8.542 -0.247 RESID 17 (S): N 116.692 116.692 112.264 4.428 RESID 17 (S): HA 4.428 4.428 4.332 0.096 RESID 17 (S): C 174.523 174.523 174.032 0.491 RESID 17 (S): CA 58.683 58.683 58.539 0.144 RESID 17 (S): CB 63.794 63.794 63.406 0.388 RESID 17 (S): H 8.267 8.267 7.918 0.349 RESID 18 (E): N 122.142 122.142 120.724 1.418 RESID 18 (E): HA 4.363 4.363 4.698 -0.335 RESID 18 (E): C 175.937 175.937 175.510 0.427 RESID 18 (E): CA 56.305 56.305 56.358 -0.052 RESID 18 (E): CB 29.506 29.506 30.389 -0.883 RESID 18 (E): H 8.330 8.330 7.941 0.389 RESID 19 (C): N 120.077 120.077 122.487 -2.410 RESID 19 (C): HA 4.432 4.432 4.774 -0.342 RESID 19 (C): C 174.442 174.442 174.996 -0.554 RESID 19 (C): CA 58.613 58.613 58.038 0.575 RESID 19 (C): CB 27.999 27.999 30.330 -2.331 RESID 19 (C): H 8.276 8.276 8.448 -0.172 RESID 20 (E): N 123.369 123.369 121.803 1.566 RESID 20 (E): HA 4.303 4.303 3.969 0.334 RESID 20 (E): C 175.858 175.858 176.224 -0.366 RESID 20 (E): CA 56.457 56.457 57.447 -0.990 RESID 20 (E): CB 29.150 29.150 28.336 0.814 RESID 20 (E): H 8.400 8.400 8.456 -0.056 RESID 21 (Y): N 119.980 119.980 119.997 -0.017 RESID 21 (Y): HA 4.544 4.544 4.475 0.069 RESID 21 (Y): C 175.669 175.669 175.598 0.071 RESID 21 (Y): CA 58.103 58.103 59.349 -1.246 RESID 21 (Y): CB 38.677 38.677 37.957 0.720 RESID 21 (Y): H 7.991 7.991 7.939 0.052 RESID 22 (T): N 113.984 113.984 111.205 2.779 RESID 22 (T): HA 4.164 4.164 4.210 -0.046 RESID 22 (T): C 174.259 174.259 173.675 0.584 RESID 22 (T): CA 62.381 62.381 63.773 -1.392 RESID 22 (T): CB 69.551 69.551 66.886 2.665 RESID 22 (T): H 7.821 7.821 8.164 -0.343 RESID 23 (D): N 121.930 121.930 118.362 3.568 RESID 23 (D): HA 4.671 4.671 4.953 -0.282 RESID 23 (D): C 176.164 176.164 176.042 0.122 RESID 23 (D): CA 53.681 53.681 54.447 -0.766 RESID 23 (D): CB 39.606 39.606 42.298 -2.692 RESID 23 (D): H 8.106 8.106 8.134 -0.028 RESID 24 (W): N 121.947 121.947 119.549 2.398 RESID 24 (W): HA 4.482 4.482 4.820 -0.338 RESID 24 (W): C 176.496 176.496 174.842 1.654 RESID 24 (W): CA 58.238 58.238 56.810 1.428 RESID 24 (W): CB 29.189 29.189 29.412 -0.223 RESID 24 (W): H 7.991 7.991 8.154 -0.163 RESID 25 (K): N 119.673 119.673 115.140 4.533 RESID 25 (K): HA 3.989 3.989 4.196 -0.207 RESID 25 (K): C 176.770 176.770 175.149 1.621 RESID 25 (K): CA 57.467 57.467 55.574 1.893 RESID 25 (K): CB 31.953 31.953 31.324 0.629 RESID 25 (K): H 7.588 7.588 7.601 -0.013 RESID 26 (S): N 114.157 114.157 115.320 -1.163 RESID 26 (S): HA 4.462 4.462 4.554 -0.092 RESID 26 (S): C 175.126 175.126 174.891 0.235 RESID 26 (S): CA 58.673 58.673 58.643 0.030 RESID 26 (S): CB 63.801 63.801 65.100 -1.299 RESID 26 (S): H 7.823 7.823 7.706 0.117 RESID 27 (S): N 117.353 117.353 117.428 -0.075 RESID 27 (S): HA 4.288 4.288 4.470 -0.182 RESID 27 (S): C 175.598 175.598 175.273 0.325 RESID 27 (S): CA 60.216 60.216 59.347 0.869 RESID 27 (S): CB 63.684 63.684 62.964 0.720 RESID 27 (S): H 8.178 8.178 8.547 -0.369 RESID 28 (G): N 110.249 110.249 107.475 2.774 RESID 28 (G): C 174.667 174.667 173.373 1.294 RESID 28 (G): CA 46.276 46.276 44.836 1.440 RESID 28 (G): H 8.359 8.359 7.767 0.592 RESID 29 (A): N 121.959 121.959 122.819 -0.860 RESID 29 (A): HA 4.328 4.328 4.527 -0.199 RESID 29 (A): C 177.873 177.873 176.793 1.080 RESID 29 (A): CA 53.261 53.261 53.107 0.154 RESID 29 (A): CB 19.637 19.637 20.423 -0.786 RESID 29 (A): H 7.931 7.931 7.674 0.257 RESID 30 (L): N 117.460 117.460 113.671 3.789 RESID 30 (L): HA 4.208 4.208 4.580 -0.372 RESID 30 (L): CA 57.392 57.392 55.483 1.909 RESID 30 (L): CB 42.605 42.605 42.728 -0.123 RESID 30 (L): H 7.924 7.924 7.754 0.170 RESID 31 (I): N 117.379 117.379 123.270 -5.891 RESID 31 (I): HA 3.923 3.923 4.257 -0.334 RESID 31 (I): CA 66.011 66.011 63.779 2.232 RESID 31 (I): CB 35.223 35.223 36.124 -0.901 RESID 31 (I): H 8.100 8.100 8.357 -0.257 RESID 32 (P): HA 4.318 4.318 4.592 -0.274 RESID 32 (P): C 178.706 178.706 175.779 2.927 RESID 32 (P): CA 66.031 66.031 63.239 2.792 RESID 32 (P): CB 31.267 31.267 30.246 1.021 RESID 33 (A): N 119.040 119.040 121.355 -2.315 RESID 33 (A): HA 4.195 4.195 4.506 -0.311 RESID 33 (A): C 179.052 179.052 177.104 1.948 RESID 33 (A): CA 55.393 55.393 52.449 2.944 RESID 33 (A): CB 18.531 18.531 20.314 -1.783 RESID 33 (A): H 7.462 7.462 7.954 -0.492 RESID 34 (I): N 118.037 118.037 112.927 5.110 RESID 34 (I): HA 3.722 3.722 4.312 -0.590 RESID 34 (I): C 177.827 177.827 176.597 1.230 RESID 34 (I): CA 65.023 65.023 62.093 2.930 RESID 34 (I): CB 37.341 37.341 39.653 -2.312 RESID 34 (I): H 8.176 8.176 7.461 0.715 RESID 35 (Y): N 118.783 118.783 120.273 -1.490 RESID 35 (Y): HA 4.145 4.145 4.488 -0.343 RESID 35 (Y): C 178.062 178.062 175.634 2.428 RESID 35 (Y): CA 61.548 61.548 60.058 1.490 RESID 35 (Y): CB 37.742 37.742 37.722 0.020 RESID 35 (Y): H 8.306 8.306 7.942 0.364 RESID 36 (M): N 118.068 118.068 115.809 2.259 RESID 36 (M): HA 4.317 4.317 4.675 -0.358 RESID 36 (M): C 178.183 178.183 176.684 1.499 RESID 36 (M): CA 58.533 58.533 55.891 2.642 RESID 36 (M): CB 32.288 32.288 32.969 -0.681 RESID 36 (M): H 8.090 8.090 7.883 0.207 RESID 37 (L): N 120.316 120.316 120.369 -0.053 RESID 37 (L): HA 4.115 4.115 4.160 -0.045 RESID 37 (L): C 178.353 178.353 177.213 1.140 RESID 37 (L): CA 58.330 58.330 56.976 1.354 RESID 37 (L): CB 41.914 41.914 41.032 0.882 RESID 37 (L): H 8.106 8.106 8.356 -0.250 RESID 38 (V): N 118.385 118.385 116.857 1.528 RESID 38 (V): HA 3.529 3.529 4.012 -0.483 RESID 38 (V): C 178.216 178.216 176.767 1.449 RESID 38 (V): CA 67.042 67.042 63.921 3.121 RESID 38 (V): CB 31.625 31.625 32.512 -0.887 RESID 38 (V): H 8.305 8.305 7.318 0.987 RESID 39 (F): N 120.216 120.216 121.078 -0.862 RESID 39 (F): HA 4.261 4.261 4.182 0.079 RESID 39 (F): C 178.597 178.597 177.153 1.444 RESID 39 (F): CA 61.320 61.320 62.692 -1.372 RESID 39 (F): CB 38.889 38.889 39.261 -0.373 RESID 39 (F): H 8.196 8.196 8.035 0.161 RESID 40 (L): N 120.772 120.772 118.987 1.785 RESID 40 (L): HA 4.050 4.050 4.364 -0.314 RESID 40 (L): C 179.666 179.666 175.755 3.911 RESID 40 (L): CA 57.906 57.906 55.025 2.881 RESID 40 (L): CB 42.340 42.340 40.020 2.320 RESID 40 (L): H 8.452 8.452 8.302 0.150 RESID 41 (L): N 119.185 119.185 121.239 -2.054 RESID 41 (L): HA 4.099 4.099 4.496 -0.397 RESID 41 (L): C 178.878 178.878 176.921 1.957 RESID 41 (L): CA 57.386 57.386 55.946 1.440 RESID 41 (L): CB 41.855 41.855 44.038 -2.183 RESID 41 (L): H 8.435 8.435 7.923 0.512 RESID 42 (G): N 105.718 105.718 107.321 -1.603 RESID 42 (G): C 174.908 174.908 174.267 0.641 RESID 42 (G): CA 46.642 46.642 45.758 0.884 RESID 42 (G): H 8.208 8.208 8.163 0.045 RESID 43 (T): N 111.959 111.959 112.649 -0.690 RESID 43 (T): HA 4.348 4.348 4.223 0.125 RESID 43 (T): C 175.665 175.665 174.322 1.343 RESID 43 (T): CA 63.097 63.097 62.362 0.735 RESID 43 (T): CB 69.867 69.867 69.023 0.844 RESID 43 (T): H 7.789 7.789 7.417 0.372 RESID 44 (T): N 113.271 113.271 114.904 -1.633 RESID 44 (T): HA 4.308 4.308 3.879 0.429 RESID 44 (T): C 175.754 175.754 175.476 0.278 RESID 44 (T): CA 63.194 63.194 63.568 -0.374 RESID 44 (T): CB 70.171 70.171 68.091 2.080 RESID 44 (T): H 7.833 7.833 8.025 -0.192 RESID 45 (G): N 109.879 109.879 109.022 0.857 RESID 45 (G): C 175.221 175.221 175.745 -0.524 RESID 45 (G): CA 46.539 46.539 45.522 1.017 RESID 45 (G): H 8.259 8.259 7.801 0.458 RESID 46 (N): N 117.998 117.998 122.038 -4.040 RESID 46 (N): HA 4.612 4.612 4.633 -0.021 RESID 46 (N): C 176.215 176.215 176.633 -0.418 RESID 46 (N): CA 54.840 54.840 54.833 0.007 RESID 46 (N): CB 38.566 38.566 38.182 0.384 RESID 46 (N): H 8.235 8.235 8.875 -0.640 RESID 47 (G): N 106.990 106.990 106.944 0.046 RESID 47 (G): C 174.659 174.659 173.870 0.789 RESID 47 (G): CA 46.979 46.979 45.720 1.259 RESID 47 (G): H 8.425 8.425 7.808 0.617 RESID 48 (L): N 120.699 120.699 115.291 5.408 RESID 48 (L): HA 4.300 4.300 4.776 -0.476 RESID 48 (L): C 179.482 179.482 175.826 3.656 RESID 48 (L): CA 57.445 57.445 54.887 2.558 RESID 48 (L): CB 41.566 41.566 42.300 -0.734 RESID 48 (L): H 7.956 7.956 7.612 0.344 RESID 49 (V): N 120.101 120.101 118.914 1.187 RESID 49 (V): HA 3.879 3.879 4.234 -0.355 RESID 49 (V): C 177.535 177.535 177.461 0.074 RESID 49 (V): CA 65.862 65.862 64.186 1.676 RESID 49 (V): CB 31.779 31.779 34.264 -2.485 RESID 49 (V): H 7.919 7.919 7.911 0.008 RESID 50 (L): N 119.268 119.268 119.017 0.251 RESID 50 (L): HA 4.043 4.043 4.281 -0.238 RESID 50 (L): CA 57.845 57.845 57.464 0.381 RESID 50 (L): CB 41.877 41.877 41.402 0.475 RESID 50 (L): H 7.731 7.731 8.185 -0.454 RESID 51 (W): N 118.033 118.033 118.686 -0.653 RESID 51 (W): HA 4.592 4.592 4.490 0.102 RESID 51 (W): C 177.302 177.302 176.342 0.960 RESID 51 (W): CA 59.789 59.789 59.900 -0.111 RESID 51 (W): CB 30.207 30.207 28.802 1.405 RESID 51 (W): H 8.070 8.070 8.193 -0.123 RESID 52 (T): N 113.014 113.014 111.498 1.516 RESID 52 (T): HA 3.746 3.746 4.658 -0.912 RESID 52 (T): C 176.361 176.361 174.019 2.342 RESID 52 (T): CA 66.443 66.443 61.575 4.867 RESID 52 (T): CB 69.017 69.017 68.906 0.111 RESID 52 (T): H 8.101 8.101 7.593 0.508 RESID 53 (V): N 120.231 120.231 119.437 0.794 RESID 53 (V): HA 3.678 3.678 4.105 -0.427 RESID 53 (V): C 177.482 177.482 175.292 2.190 RESID 53 (V): CA 66.158 66.158 63.624 2.534 RESID 53 (V): CB 31.767 31.767 34.018 -2.251 RESID 53 (V): H 7.905 7.905 7.998 -0.093 RESID 54 (F): N 118.609 118.609 118.625 -0.016 RESID 54 (F): HA 4.233 4.233 4.609 -0.376 RESID 54 (F): CA 60.666 60.666 58.630 2.036 RESID 54 (F): CB 39.258 39.258 39.949 -0.691 RESID 54 (F): H 8.025 8.025 8.455 -0.430 RESID 55 (R): N 117.305 117.305 118.847 -1.542 RESID 55 (R): HA 3.808 3.808 4.168 -0.360 RESID 55 (R): CA 57.710 57.710 57.220 0.490 RESID 55 (R): CB 29.663 29.663 30.780 -1.117 RESID 55 (R): H 8.025 8.025 7.804 0.221 RESID 56 (K): N 118.321 118.321 118.435 -0.114 RESID 56 (K): HA 4.170 4.170 3.496 0.674 RESID 56 (K): CA 57.440 57.440 58.018 -0.578 RESID 56 (K): CB 32.929 32.929 32.041 0.888 RESID 56 (K): H 7.717 7.717 8.452 -0.735 RESID 57 (K): N 118.349 118.349 115.730 2.619 RESID 57 (K): HA 4.289 4.289 4.320 -0.031 RESID 57 (K): C 176.891 176.891 176.142 0.749 RESID 57 (K): CA 56.373 56.373 55.712 0.661 RESID 57 (K): CB 32.864 32.864 31.410 1.454 RESID 57 (K): H 7.872 7.872 7.473 0.399 RESID 58 (G): N 107.442 107.442 107.119 0.323 RESID 58 (G): C 173.263 173.263 173.694 -0.431 RESID 58 (G): CA 45.557 45.557 45.394 0.163 RESID 58 (G): H 8.060 8.060 7.506 0.554 RESID 59 (H): N 116.928 116.928 117.768 -0.840 RESID 59 (H): HA 4.668 4.668 3.993 0.675 RESID 59 (H): C 173.935 173.935 173.377 0.558 RESID 59 (H): CA 55.085 55.085 55.943 -0.858 RESID 59 (H): CB 29.223 29.223 27.589 1.634 RESID 59 (H): H 8.076 8.076 8.312 -0.236 RESID 60 (H): N 119.187 119.187 113.993 5.194 RESID 60 (H): HA 4.671 4.671 4.217 0.454 RESID 60 (H): C 173.926 173.926 174.290 -0.364 RESID 60 (H): CA 55.429 55.429 56.272 -0.843 RESID 60 (H): CB 29.157 29.157 28.476 0.681 RESID 60 (H): H 8.547 8.547 8.198 0.349 RESID 61 (H): N 120.017 120.017 118.048 1.969 RESID 61 (H): HA 4.667 4.667 4.124 0.543 RESID 61 (H): C 173.994 173.994 174.962 -0.968 RESID 61 (H): CA 55.433 55.433 56.760 -1.327 RESID 61 (H): CB 29.201 29.201 28.426 0.775 RESID 61 (H): H 8.662 8.662 8.987 -0.325 RESID 62 (H): N 120.463 120.463 120.455 0.008 RESID 62 (H): HA 4.657 4.657 4.312 0.345 RESID 62 (H): C 173.939 173.939 175.450 -1.511 RESID 62 (H): CA 55.376 55.376 58.159 -2.783 RESID 62 (H): CB 29.291 29.291 30.717 -1.426 RESID 62 (H): H 8.729 8.729 8.282 0.447 RESID 63 (H): N 120.370 120.370 118.392 1.978 RESID 63 (H): HA 4.658 4.658 4.724 -0.066 RESID 63 (H): C 173.564 173.564 174.478 -0.914 RESID 63 (H): CA 55.608 55.608 55.081 0.527 RESID 63 (H): CB 29.365 29.365 29.013 0.352 RESID 63 (H): H 8.619 8.619 8.230 0.389 N HA C CA CB H RESID 3 (E): 3.183 0.155 -0.738 0.009 0.278 0.272 RESID 4 (G): 0.727 ----- -0.308 0.331 ----- 0.584 RESID 5 (G): 0.636 ----- -0.796 -0.898 ----- -0.522 RESID 6 (D): -1.911 -0.113 -0.461 0.318 -1.268 -0.195 RESID 7 (F): 0.702 0.114 0.298 -0.207 1.743 -0.102 RESID 8 (D): 3.032 0.320 0.455 -1.395 0.122 -0.681 RESID 9 (N): 0.730 -0.337 -0.399 0.626 -1.345 -0.244 RESID 10 (Y): -1.967 0.298 1.831 -1.255 0.697 -0.926 RESID 11 (Y): 2.148 -0.023 1.210 0.301 -0.570 0.310 RESID 12 (G): -3.017 ----- 0.088 -0.409 ----- -0.083 RESID 13 (A): 0.256 -0.296 0.790 1.079 0.718 -0.302 RESID 14 (D): 1.175 0.262 0.600 -0.101 0.028 0.211 RESID 15 (N): 1.078 -0.133 0.805 1.314 0.406 0.642 RESID 16 (Q): 0.570 0.174 -0.940 -1.205 0.390 -0.247 RESID 17 (S): 4.428 0.096 0.491 0.144 0.388 0.349 RESID 18 (E): 1.418 -0.335 0.427 -0.052 -0.883 0.389 RESID 19 (C): -2.410 -0.342 -0.554 0.575 -2.331 -0.172 RESID 20 (E): 1.566 0.334 -0.366 -0.990 0.814 -0.056 RESID 21 (Y): -0.017 0.069 0.071 -1.246 0.720 0.052 RESID 22 (T): 2.779 -0.046 0.584 -1.392 2.665 -0.343 RESID 23 (D): 3.568 -0.282 0.122 -0.766 -2.692 -0.028 RESID 24 (W): 2.398 -0.338 1.654 1.428 -0.223 -0.163 RESID 25 (K): 4.533 -0.207 1.621 1.893 0.629 -0.013 RESID 26 (S): -1.163 -0.092 0.235 0.030 -1.299 0.117 RESID 27 (S): -0.075 -0.182 0.325 0.869 0.720 -0.369 RESID 28 (G): 2.774 ----- 1.294 1.440 ----- 0.592 RESID 29 (A): -0.860 -0.199 1.080 0.154 -0.786 0.257 RESID 30 (L): 3.789 -0.372 ----- 1.909 -0.123 0.170 RESID 31 (I): -5.891 -0.334 ----- 2.232 -0.901 -0.257 RESID 32 (P): ----- -0.274 2.927 2.792 1.021 ----- RESID 33 (A): -2.315 -0.311 1.948 2.944 -1.783 -0.492 RESID 34 (I): 5.110 -0.590 1.230 2.930 -2.312 0.715 RESID 35 (Y): -1.490 -0.343 2.428 1.490 0.020 0.364 RESID 36 (M): 2.259 -0.358 1.499 2.642 -0.681 0.207 RESID 37 (L): -0.053 -0.045 1.140 1.354 0.882 -0.250 RESID 38 (V): 1.528 -0.483 1.449 3.121 -0.887 0.987 RESID 39 (F): -0.862 0.079 1.444 -1.372 -0.373 0.161 RESID 40 (L): 1.785 -0.314 3.911 2.881 2.320 0.150 RESID 41 (L): -2.054 -0.397 1.957 1.440 -2.183 0.512 RESID 42 (G): -1.603 ----- 0.641 0.884 ----- 0.045 RESID 43 (T): -0.690 0.125 1.343 0.735 0.844 0.372 RESID 44 (T): -1.633 0.429 0.278 -0.374 2.080 -0.192 RESID 45 (G): 0.857 ----- -0.524 1.017 ----- 0.458 RESID 46 (N): -4.040 -0.021 -0.418 0.007 0.384 -0.640 RESID 47 (G): 0.046 ----- 0.789 1.259 ----- 0.617 RESID 48 (L): 5.408 -0.476 3.656 2.558 -0.734 0.344 RESID 49 (V): 1.187 -0.355 0.074 1.676 -2.485 0.008 RESID 50 (L): 0.251 -0.238 ----- 0.381 0.475 -0.454 RESID 51 (W): -0.653 0.102 0.960 -0.111 1.405 -0.123 RESID 52 (T): 1.516 -0.912 2.342 4.867 0.111 0.508 RESID 53 (V): 0.794 -0.427 2.190 2.534 -2.251 -0.093 RESID 54 (F): -0.016 -0.376 ----- 2.036 -0.691 -0.430 RESID 55 (R): -1.542 -0.360 ----- 0.490 -1.117 0.221 RESID 56 (K): -0.114 0.674 ----- -0.578 0.888 -0.735 RESID 57 (K): 2.619 -0.031 0.749 0.661 1.454 0.399 RESID 58 (G): 0.323 ----- -0.431 0.163 ----- 0.554 RESID 59 (H): -0.840 0.675 0.558 -0.858 1.634 -0.236 RESID 60 (H): 5.194 0.454 -0.364 -0.843 0.681 0.349 RESID 61 (H): 1.969 0.543 -0.968 -1.327 0.775 -0.325 RESID 62 (H): 0.008 0.345 -1.511 -2.783 -1.426 0.447 RESID 63 (H): 1.978 -0.066 -0.914 0.527 0.352 0.389 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 61 Average Difference: -0.697 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 65 Average Difference: 0.083 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 56 Average Difference: -0.665 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 62 Average Difference: -0.602 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 54 Average Difference: 0.023 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 61 Average Difference: -0.050 +/- 0.403 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 123.091 0.454 RESID 2 (E): HA 4.386 4.386 4.334 0.052 RESID 2 (E): C 175.742 175.742 176.009 -0.267 RESID 2 (E): CA 56.363 56.363 56.966 -0.603 RESID 2 (E): CB 29.755 29.755 30.907 -1.152 RESID 2 (E): H 8.765 8.765 8.822 -0.057 RESID 3 (E): N 122.227 122.227 124.847 -2.620 RESID 3 (E): HA 4.333 4.333 4.320 0.013 RESID 3 (E): C 176.636 176.636 177.594 -0.958 RESID 3 (E): CA 56.488 56.488 56.736 -0.248 RESID 3 (E): CB 29.757 29.757 30.128 -0.371 RESID 3 (E): H 8.550 8.550 8.736 -0.186 RESID 4 (G): N 110.108 110.108 108.107 2.001 RESID 4 (G): C 174.548 174.548 174.283 0.265 RESID 4 (G): CA 45.475 45.475 45.267 0.208 RESID 4 (G): H 8.453 8.453 8.268 0.185 RESID 5 (G): N 108.466 108.466 109.524 -1.058 RESID 5 (G): C 173.790 173.790 173.773 0.017 RESID 5 (G): CA 45.364 45.364 45.763 -0.399 RESID 5 (G): H 8.168 8.168 8.037 0.131 RESID 6 (D): N 119.764 119.764 118.251 1.513 RESID 6 (D): HA 4.583 4.583 4.331 0.252 RESID 6 (D): C 175.811 175.811 175.368 0.443 RESID 6 (D): CA 53.992 53.992 54.851 -0.859 RESID 6 (D): CB 40.257 40.257 39.894 0.363 RESID 6 (D): H 8.187 8.187 8.627 -0.440 RESID 7 (F): N 119.941 119.941 118.360 1.581 RESID 7 (F): HA 4.566 4.566 4.608 -0.042 RESID 7 (F): C 175.636 175.636 173.795 1.841 RESID 7 (F): CA 58.071 58.071 57.880 0.191 RESID 7 (F): CB 39.319 39.319 40.188 -0.869 RESID 7 (F): H 8.103 8.103 7.649 0.454 RESID 8 (D): N 120.418 120.418 121.447 -1.029 RESID 8 (D): HA 4.537 4.537 4.697 -0.160 RESID 8 (D): C 175.548 175.548 175.240 0.308 RESID 8 (D): CA 54.373 54.373 54.243 0.130 RESID 8 (D): CB 40.386 40.386 41.144 -0.758 RESID 8 (D): H 8.177 8.177 8.376 -0.199 RESID 9 (N): N 118.260 118.260 117.985 0.275 RESID 9 (N): HA 4.587 4.587 4.677 -0.090 RESID 9 (N): C 174.782 174.782 175.075 -0.293 RESID 9 (N): CA 53.397 53.397 53.920 -0.523 RESID 9 (N): CB 38.762 38.762 38.739 0.023 RESID 9 (N): H 8.057 8.057 8.064 -0.007 RESID 10 (Y): N 120.145 120.145 119.248 0.897 RESID 10 (Y): HA 4.439 4.439 4.075 0.364 RESID 10 (Y): C 175.520 175.520 173.913 1.607 RESID 10 (Y): CA 58.369 58.369 58.272 0.097 RESID 10 (Y): CB 38.749 38.749 38.280 0.469 RESID 10 (Y): H 7.951 7.951 8.107 -0.156 RESID 11 (Y): N 121.223 121.223 112.823 8.400 RESID 11 (Y): HA 4.499 4.499 3.913 0.586 RESID 11 (Y): C 175.974 175.974 174.786 1.188 RESID 11 (Y): CA 58.073 58.073 58.244 -0.171 RESID 11 (Y): CB 38.671 38.671 35.866 2.805 RESID 11 (Y): H 7.971 7.971 7.648 0.323 RESID 12 (G): N 109.861 109.861 105.717 4.144 RESID 12 (G): C 173.775 173.775 173.277 0.498 RESID 12 (G): CA 45.380 45.380 45.504 -0.124 RESID 12 (G): H 7.769 7.769 7.832 -0.063 RESID 13 (A): N 123.378 123.378 122.143 1.235 RESID 13 (A): HA 4.302 4.302 4.187 0.115 RESID 13 (A): C 177.509 177.509 176.163 1.346 RESID 13 (A): CA 52.627 52.627 52.734 -0.107 RESID 13 (A): CB 19.444 19.444 18.868 0.576 RESID 13 (A): H 7.975 7.975 7.757 0.218 RESID 14 (D): N 118.494 118.494 116.126 2.368 RESID 14 (D): HA 4.634 4.634 3.591 1.043 RESID 14 (D): C 175.747 175.747 174.728 1.019 RESID 14 (D): CA 54.002 54.002 54.371 -0.369 RESID 14 (D): CB 40.162 40.162 39.218 0.945 RESID 14 (D): H 8.307 8.307 8.406 -0.099 RESID 15 (N): N 118.834 118.834 115.825 3.009 RESID 15 (N): HA 4.662 4.662 4.705 -0.043 RESID 15 (N): C 175.258 175.258 174.805 0.453 RESID 15 (N): CA 53.515 53.515 52.973 0.542 RESID 15 (N): CB 38.757 38.757 39.162 -0.405 RESID 15 (N): H 8.221 8.221 7.908 0.313 RESID 16 (Q): N 120.413 120.413 119.250 1.163 RESID 16 (Q): HA 4.355 4.355 4.284 0.071 RESID 16 (Q): C 176.096 176.096 176.316 -0.220 RESID 16 (Q): CA 56.240 56.240 56.936 -0.696 RESID 16 (Q): CB 29.370 29.370 28.641 0.729 RESID 16 (Q): H 8.295 8.295 8.316 -0.021 RESID 17 (S): N 116.692 116.692 115.080 1.612 RESID 17 (S): HA 4.428 4.428 4.383 0.045 RESID 17 (S): C 174.523 174.523 173.868 0.655 RESID 17 (S): CA 58.683 58.683 58.579 0.104 RESID 17 (S): CB 63.794 63.794 63.687 0.107 RESID 17 (S): H 8.267 8.267 7.800 0.467 RESID 18 (E): N 122.142 122.142 120.246 1.896 RESID 18 (E): HA 4.363 4.363 3.996 0.367 RESID 18 (E): C 175.937 175.937 174.702 1.235 RESID 18 (E): CA 56.305 56.305 56.950 -0.645 RESID 18 (E): CB 29.506 29.506 28.954 0.552 RESID 18 (E): H 8.330 8.330 8.566 -0.236 RESID 19 (C): N 120.077 120.077 122.537 -2.460 RESID 19 (C): HA 4.432 4.432 4.624 -0.192 RESID 19 (C): C 174.442 174.442 174.253 0.189 RESID 19 (C): CA 58.613 58.613 58.272 0.341 RESID 19 (C): CB 27.999 27.999 28.074 -0.075 RESID 19 (C): H 8.276 8.276 8.438 -0.162 RESID 20 (E): N 123.369 123.369 125.397 -2.028 RESID 20 (E): HA 4.303 4.303 4.394 -0.091 RESID 20 (E): C 175.858 175.858 175.383 0.475 RESID 20 (E): CA 56.457 56.457 56.039 0.417 RESID 20 (E): CB 29.150 29.150 28.486 0.664 RESID 20 (E): H 8.400 8.400 8.863 -0.463 RESID 21 (Y): N 119.980 119.980 119.181 0.799 RESID 21 (Y): HA 4.544 4.544 4.157 0.387 RESID 21 (Y): C 175.669 175.669 176.002 -0.333 RESID 21 (Y): CA 58.103 58.103 60.038 -1.935 RESID 21 (Y): CB 38.677 38.677 36.855 1.822 RESID 21 (Y): H 7.991 7.991 8.526 -0.535 RESID 22 (T): N 113.984 113.984 114.003 -0.019 RESID 22 (T): HA 4.164 4.164 4.153 0.011 RESID 22 (T): C 174.259 174.259 174.659 -0.400 RESID 22 (T): CA 62.381 62.381 64.178 -1.797 RESID 22 (T): CB 69.551 69.551 68.393 1.158 RESID 22 (T): H 7.821 7.821 9.017 -1.196 RESID 23 (D): N 121.930 121.930 120.294 1.636 RESID 23 (D): HA 4.671 4.671 4.745 -0.074 RESID 23 (D): C 176.164 176.164 176.652 -0.488 RESID 23 (D): CA 53.681 53.681 53.485 0.196 RESID 23 (D): CB 39.606 39.606 40.197 -0.591 RESID 23 (D): H 8.106 8.106 8.801 -0.695 RESID 24 (W): N 121.947 121.947 116.473 5.474 RESID 24 (W): HA 4.482 4.482 4.871 -0.389 RESID 24 (W): C 176.496 176.496 175.262 1.234 RESID 24 (W): CA 58.238 58.238 56.248 1.990 RESID 24 (W): CB 29.189 29.189 28.777 0.412 RESID 24 (W): H 7.991 7.991 7.933 0.058 RESID 25 (K): N 119.673 119.673 115.501 4.172 RESID 25 (K): HA 3.989 3.989 4.302 -0.313 RESID 25 (K): C 176.770 176.770 176.273 0.497 RESID 25 (K): CA 57.467 57.467 55.770 1.697 RESID 25 (K): CB 31.953 31.953 31.506 0.447 RESID 25 (K): H 7.588 7.588 7.236 0.352 RESID 26 (S): N 114.157 114.157 116.158 -2.001 RESID 26 (S): HA 4.462 4.462 4.462 0.000 RESID 26 (S): C 175.126 175.126 175.639 -0.513 RESID 26 (S): CA 58.673 58.673 60.189 -1.516 RESID 26 (S): CB 63.801 63.801 63.812 -0.011 RESID 26 (S): H 7.823 7.823 7.893 -0.070 RESID 27 (S): N 117.353 117.353 115.732 1.621 RESID 27 (S): HA 4.288 4.288 4.421 -0.133 RESID 27 (S): C 175.598 175.598 174.687 0.911 RESID 27 (S): CA 60.216 60.216 58.612 1.604 RESID 27 (S): CB 63.684 63.684 63.065 0.619 RESID 27 (S): H 8.178 8.178 7.697 0.481 RESID 28 (G): N 110.249 110.249 106.933 3.316 RESID 28 (G): C 174.667 174.667 173.151 1.516 RESID 28 (G): CA 46.276 46.276 44.838 1.438 RESID 28 (G): H 8.359 8.359 7.630 0.729 RESID 29 (A): N 121.959 121.959 122.438 -0.479 RESID 29 (A): HA 4.328 4.328 4.578 -0.250 RESID 29 (A): C 177.873 177.873 176.961 0.912 RESID 29 (A): CA 53.261 53.261 53.320 -0.059 RESID 29 (A): CB 19.637 19.637 19.873 -0.236 RESID 29 (A): H 7.931 7.931 7.923 0.008 RESID 30 (L): N 117.460 117.460 113.258 4.202 RESID 30 (L): HA 4.208 4.208 4.561 -0.353 RESID 30 (L): CA 57.392 57.392 55.799 1.593 RESID 30 (L): CB 42.605 42.605 42.192 0.413 RESID 30 (L): H 7.924 7.924 7.688 0.236 RESID 31 (I): N 117.379 117.379 122.471 -5.092 RESID 31 (I): HA 3.923 3.923 4.091 -0.168 RESID 31 (I): CA 66.011 66.011 63.470 2.541 RESID 31 (I): CB 35.223 35.223 36.265 -1.042 RESID 31 (I): H 8.100 8.100 8.254 -0.154 RESID 32 (P): HA 4.318 4.318 4.525 -0.207 RESID 32 (P): C 178.706 178.706 175.558 3.148 RESID 32 (P): CA 66.031 66.031 62.901 3.130 RESID 32 (P): CB 31.267 31.267 30.950 0.317 RESID 33 (A): N 119.040 119.040 121.611 -2.571 RESID 33 (A): HA 4.195 4.195 4.474 -0.279 RESID 33 (A): C 179.052 179.052 178.241 0.811 RESID 33 (A): CA 55.393 55.393 53.060 2.333 RESID 33 (A): CB 18.531 18.531 20.546 -2.015 RESID 33 (A): H 7.462 7.462 7.557 -0.095 RESID 34 (I): N 118.037 118.037 116.218 1.819 RESID 34 (I): HA 3.722 3.722 4.207 -0.485 RESID 34 (I): C 177.827 177.827 177.124 0.703 RESID 34 (I): CA 65.023 65.023 63.437 1.586 RESID 34 (I): CB 37.341 37.341 38.364 -1.023 RESID 34 (I): H 8.176 8.176 7.438 0.738 RESID 35 (Y): N 118.783 118.783 121.581 -2.798 RESID 35 (Y): HA 4.145 4.145 4.140 0.005 RESID 35 (Y): C 178.062 178.062 177.413 0.649 RESID 35 (Y): CA 61.548 61.548 62.287 -0.739 RESID 35 (Y): CB 37.742 37.742 38.038 -0.296 RESID 35 (Y): H 8.306 8.306 7.972 0.334 RESID 36 (M): N 118.068 118.068 118.272 -0.204 RESID 36 (M): HA 4.317 4.317 4.332 -0.015 RESID 36 (M): C 178.183 178.183 178.144 0.039 RESID 36 (M): CA 58.533 58.533 59.276 -0.743 RESID 36 (M): CB 32.288 32.288 32.103 0.185 RESID 36 (M): H 8.090 8.090 7.991 0.099 RESID 37 (L): N 120.316 120.316 118.254 2.062 RESID 37 (L): HA 4.115 4.115 4.103 0.012 RESID 37 (L): C 178.353 178.353 178.355 -0.002 RESID 37 (L): CA 58.330 58.330 57.023 1.307 RESID 37 (L): CB 41.914 41.914 40.599 1.315 RESID 37 (L): H 8.106 8.106 7.927 0.179 RESID 38 (V): N 118.385 118.385 116.791 1.594 RESID 38 (V): HA 3.529 3.529 3.896 -0.367 RESID 38 (V): C 178.216 178.216 177.582 0.634 RESID 38 (V): CA 67.042 67.042 64.705 2.337 RESID 38 (V): CB 31.625 31.625 32.351 -0.726 RESID 38 (V): H 8.305 8.305 7.190 1.115 RESID 39 (F): N 120.216 120.216 121.822 -1.606 RESID 39 (F): HA 4.261 4.261 4.126 0.135 RESID 39 (F): C 178.597 178.597 175.498 3.099 RESID 39 (F): CA 61.320 61.320 61.504 -0.184 RESID 39 (F): CB 38.889 38.889 39.289 -0.400 RESID 39 (F): H 8.196 8.196 8.061 0.135 RESID 40 (L): N 120.772 120.772 115.611 5.161 RESID 40 (L): HA 4.050 4.050 4.346 -0.296 RESID 40 (L): C 179.666 179.666 175.391 4.275 RESID 40 (L): CA 57.906 57.906 54.154 3.752 RESID 40 (L): CB 42.340 42.340 42.033 0.307 RESID 40 (L): H 8.452 8.452 7.402 1.050 RESID 41 (L): N 119.185 119.185 119.500 -0.315 RESID 41 (L): HA 4.099 4.099 4.571 -0.472 RESID 41 (L): C 178.878 178.878 176.530 2.348 RESID 41 (L): CA 57.386 57.386 56.514 0.872 RESID 41 (L): CB 41.855 41.855 43.810 -1.955 RESID 41 (L): H 8.435 8.435 8.176 0.259 RESID 42 (G): N 105.718 105.718 107.274 -1.556 RESID 42 (G): C 174.908 174.908 174.486 0.422 RESID 42 (G): CA 46.642 46.642 46.918 -0.276 RESID 42 (G): H 8.208 8.208 8.147 0.061 RESID 43 (T): N 111.959 111.959 112.257 -0.298 RESID 43 (T): HA 4.348 4.348 4.360 -0.012 RESID 43 (T): C 175.665 175.665 174.037 1.628 RESID 43 (T): CA 63.097 63.097 62.553 0.544 RESID 43 (T): CB 69.867 69.867 69.345 0.522 RESID 43 (T): H 7.789 7.789 7.320 0.469 RESID 44 (T): N 113.271 113.271 114.383 -1.112 RESID 44 (T): HA 4.308 4.308 3.779 0.529 RESID 44 (T): C 175.754 175.754 175.327 0.427 RESID 44 (T): CA 63.194 63.194 63.654 -0.459 RESID 44 (T): CB 70.171 70.171 67.424 2.747 RESID 44 (T): H 7.833 7.833 7.941 -0.108 RESID 45 (G): N 109.879 109.879 109.696 0.183 RESID 45 (G): C 175.221 175.221 174.643 0.578 RESID 45 (G): CA 46.539 46.539 44.899 1.640 RESID 45 (G): H 8.259 8.259 8.209 0.050 RESID 46 (N): N 117.998 117.998 117.558 0.440 RESID 46 (N): HA 4.612 4.612 4.825 -0.213 RESID 46 (N): C 176.215 176.215 176.365 -0.150 RESID 46 (N): CA 54.840 54.840 53.468 1.373 RESID 46 (N): CB 38.566 38.566 39.656 -1.090 RESID 46 (N): H 8.235 8.235 8.598 -0.363 RESID 47 (G): N 106.990 106.990 107.186 -0.196 RESID 47 (G): C 174.659 174.659 174.373 0.286 RESID 47 (G): CA 46.979 46.979 45.279 1.700 RESID 47 (G): H 8.425 8.425 7.612 0.813 RESID 48 (L): N 120.699 120.699 119.333 1.366 RESID 48 (L): HA 4.300 4.300 4.585 -0.285 RESID 48 (L): C 179.482 179.482 176.900 2.582 RESID 48 (L): CA 57.445 57.445 54.537 2.908 RESID 48 (L): CB 41.566 41.566 41.574 -0.008 RESID 48 (L): H 7.956 7.956 8.021 -0.065 RESID 49 (V): N 120.101 120.101 117.578 2.523 RESID 49 (V): HA 3.879 3.879 4.005 -0.126 RESID 49 (V): C 177.535 177.535 176.740 0.795 RESID 49 (V): CA 65.862 65.862 64.617 1.245 RESID 49 (V): CB 31.779 31.779 32.824 -1.045 RESID 49 (V): H 7.919 7.919 7.575 0.344 RESID 50 (L): N 119.268 119.268 114.094 5.174 RESID 50 (L): HA 4.043 4.043 4.711 -0.668 RESID 50 (L): CA 57.845 57.845 55.949 1.896 RESID 50 (L): CB 41.877 41.877 43.293 -1.416 RESID 50 (L): H 7.731 7.731 7.811 -0.080 RESID 51 (W): N 118.033 118.033 121.654 -3.621 RESID 51 (W): HA 4.592 4.592 4.588 0.004 RESID 51 (W): C 177.302 177.302 176.149 1.153 RESID 51 (W): CA 59.789 59.789 59.073 0.716 RESID 51 (W): CB 30.207 30.207 29.105 1.102 RESID 51 (W): H 8.070 8.070 8.503 -0.433 RESID 52 (T): N 113.014 113.014 115.129 -2.115 RESID 52 (T): HA 3.746 3.746 4.040 -0.294 RESID 52 (T): C 176.361 176.361 175.683 0.678 RESID 52 (T): CA 66.443 66.443 65.575 0.868 RESID 52 (T): CB 69.017 69.017 68.878 0.139 RESID 52 (T): H 8.101 8.101 7.929 0.172 RESID 53 (V): N 120.231 120.231 120.430 -0.199 RESID 53 (V): HA 3.678 3.678 3.616 0.062 RESID 53 (V): C 177.482 177.482 177.305 0.177 RESID 53 (V): CA 66.158 66.158 65.784 0.374 RESID 53 (V): CB 31.767 31.767 31.656 0.111 RESID 53 (V): H 7.905 7.905 7.459 0.446 RESID 54 (F): N 118.609 118.609 116.731 1.878 RESID 54 (F): HA 4.233 4.233 4.068 0.165 RESID 54 (F): CA 60.666 60.666 59.263 1.403 RESID 54 (F): CB 39.258 39.258 38.279 0.979 RESID 54 (F): H 8.025 8.025 7.788 0.237 RESID 55 (R): N 117.305 117.305 118.349 -1.044 RESID 55 (R): HA 3.808 3.808 4.174 -0.366 RESID 55 (R): CA 57.710 57.710 56.995 0.715 RESID 55 (R): CB 29.663 29.663 31.452 -1.789 RESID 55 (R): H 8.025 8.025 7.249 0.776 RESID 56 (K): N 118.321 118.321 121.141 -2.820 RESID 56 (K): HA 4.170 4.170 3.931 0.239 RESID 56 (K): CA 57.440 57.440 59.130 -1.690 RESID 56 (K): CB 32.929 32.929 32.009 0.920 RESID 56 (K): H 7.717 7.717 8.371 -0.654 RESID 57 (K): N 118.349 118.349 115.761 2.588 RESID 57 (K): HA 4.289 4.289 3.947 0.342 RESID 57 (K): C 176.891 176.891 177.078 -0.187 RESID 57 (K): CA 56.373 56.373 55.719 0.654 RESID 57 (K): CB 32.864 32.864 31.701 1.163 RESID 57 (K): H 7.872 7.872 7.502 0.370 RESID 58 (G): N 107.442 107.442 107.916 -0.474 RESID 58 (G): C 173.263 173.263 173.668 -0.405 RESID 58 (G): CA 45.557 45.557 44.965 0.592 RESID 58 (G): H 8.060 8.060 7.857 0.203 RESID 59 (H): N 116.928 116.928 122.713 -5.785 RESID 59 (H): HA 4.668 4.668 4.160 0.508 RESID 59 (H): C 173.935 173.935 174.918 -0.983 RESID 59 (H): CA 55.085 55.085 57.537 -2.452 RESID 59 (H): CB 29.223 29.223 29.591 -0.368 RESID 59 (H): H 8.076 8.076 8.624 -0.548 RESID 60 (H): N 119.187 119.187 120.018 -0.831 RESID 60 (H): HA 4.671 4.671 3.787 0.884 RESID 60 (H): C 173.926 173.926 174.749 -0.823 RESID 60 (H): CA 55.429 55.429 57.195 -1.766 RESID 60 (H): CB 29.157 29.157 29.905 -0.748 RESID 60 (H): H 8.547 8.547 7.945 0.602 RESID 61 (H): N 120.017 120.017 116.138 3.879 RESID 61 (H): HA 4.667 4.667 4.887 -0.220 RESID 61 (H): C 173.994 173.994 174.180 -0.186 RESID 61 (H): CA 55.433 55.433 55.418 0.015 RESID 61 (H): CB 29.201 29.201 29.857 -0.656 RESID 61 (H): H 8.662 8.662 8.320 0.342 RESID 62 (H): N 120.463 120.463 123.945 -3.482 RESID 62 (H): HA 4.657 4.657 4.046 0.611 RESID 62 (H): C 173.939 173.939 174.126 -0.187 RESID 62 (H): CA 55.376 55.376 56.643 -1.267 RESID 62 (H): CB 29.291 29.291 27.933 1.358 RESID 62 (H): H 8.729 8.729 8.972 -0.243 RESID 63 (H): N 120.370 120.370 122.337 -1.967 RESID 63 (H): HA 4.658 4.658 4.682 -0.024 RESID 63 (H): C 173.564 173.564 174.021 -0.457 RESID 63 (H): CA 55.608 55.608 55.395 0.213 RESID 63 (H): CB 29.365 29.365 29.508 -0.143 RESID 63 (H): H 8.619 8.619 8.147 0.472 N HA C CA CB H RESID 3 (E): -2.620 0.013 -0.958 -0.248 -0.371 -0.186 RESID 4 (G): 2.001 ----- 0.265 0.208 ----- 0.185 RESID 5 (G): -1.058 ----- 0.017 -0.399 ----- 0.131 RESID 6 (D): 1.513 0.252 0.443 -0.859 0.363 -0.440 RESID 7 (F): 1.581 -0.042 1.841 0.191 -0.869 0.454 RESID 8 (D): -1.029 -0.160 0.308 0.130 -0.758 -0.199 RESID 9 (N): 0.275 -0.090 -0.293 -0.523 0.023 -0.007 RESID 10 (Y): 0.897 0.364 1.607 0.097 0.469 -0.156 RESID 11 (Y): 8.400 0.586 1.188 -0.171 2.805 0.323 RESID 12 (G): 4.144 ----- 0.498 -0.124 ----- -0.063 RESID 13 (A): 1.235 0.115 1.346 -0.107 0.576 0.218 RESID 14 (D): 2.368 1.043 1.019 -0.369 0.945 -0.099 RESID 15 (N): 3.009 -0.043 0.453 0.542 -0.405 0.313 RESID 16 (Q): 1.163 0.071 -0.220 -0.696 0.729 -0.021 RESID 17 (S): 1.612 0.045 0.655 0.104 0.107 0.467 RESID 18 (E): 1.896 0.367 1.235 -0.645 0.552 -0.236 RESID 19 (C): -2.460 -0.192 0.189 0.341 -0.075 -0.162 RESID 20 (E): -2.028 -0.091 0.475 0.417 0.664 -0.463 RESID 21 (Y): 0.799 0.387 -0.333 -1.935 1.822 -0.535 RESID 22 (T): -0.019 0.011 -0.400 -1.797 1.158 -1.196 RESID 23 (D): 1.636 -0.074 -0.488 0.196 -0.591 -0.695 RESID 24 (W): 5.474 -0.389 1.234 1.990 0.412 0.058 RESID 25 (K): 4.172 -0.313 0.497 1.697 0.447 0.352 RESID 26 (S): -2.001 0.000 -0.513 -1.516 -0.011 -0.070 RESID 27 (S): 1.621 -0.133 0.911 1.604 0.619 0.481 RESID 28 (G): 3.316 ----- 1.516 1.438 ----- 0.729 RESID 29 (A): -0.479 -0.250 0.912 -0.059 -0.236 0.008 RESID 30 (L): 4.202 -0.353 ----- 1.593 0.413 0.236 RESID 31 (I): -5.092 -0.168 ----- 2.541 -1.042 -0.154 RESID 32 (P): ----- -0.207 3.148 3.130 0.317 ----- RESID 33 (A): -2.571 -0.279 0.811 2.333 -2.015 -0.095 RESID 34 (I): 1.819 -0.485 0.703 1.586 -1.023 0.738 RESID 35 (Y): -2.798 0.005 0.649 -0.739 -0.296 0.334 RESID 36 (M): -0.204 -0.015 0.039 -0.743 0.185 0.099 RESID 37 (L): 2.062 0.012 -0.002 1.307 1.315 0.179 RESID 38 (V): 1.594 -0.367 0.634 2.337 -0.726 1.115 RESID 39 (F): -1.606 0.135 3.099 -0.184 -0.400 0.135 RESID 40 (L): 5.161 -0.296 4.275 3.752 0.307 1.050 RESID 41 (L): -0.315 -0.472 2.348 0.872 -1.955 0.259 RESID 42 (G): -1.556 ----- 0.422 -0.276 ----- 0.061 RESID 43 (T): -0.298 -0.012 1.628 0.544 0.522 0.469 RESID 44 (T): -1.112 0.529 0.427 -0.459 2.747 -0.108 RESID 45 (G): 0.183 ----- 0.578 1.640 ----- 0.050 RESID 46 (N): 0.440 -0.213 -0.150 1.373 -1.090 -0.363 RESID 47 (G): -0.196 ----- 0.286 1.700 ----- 0.813 RESID 48 (L): 1.366 -0.285 2.582 2.908 -0.008 -0.065 RESID 49 (V): 2.523 -0.126 0.795 1.245 -1.045 0.344 RESID 50 (L): 5.174 -0.668 ----- 1.896 -1.416 -0.080 RESID 51 (W): -3.621 0.004 1.153 0.716 1.102 -0.433 RESID 52 (T): -2.115 -0.294 0.678 0.868 0.139 0.172 RESID 53 (V): -0.199 0.062 0.177 0.374 0.111 0.446 RESID 54 (F): 1.878 0.165 ----- 1.403 0.979 0.237 RESID 55 (R): -1.044 -0.366 ----- 0.715 -1.789 0.776 RESID 56 (K): -2.820 0.239 ----- -1.690 0.920 -0.654 RESID 57 (K): 2.588 0.342 -0.187 0.654 1.163 0.370 RESID 58 (G): -0.474 ----- -0.405 0.592 ----- 0.203 RESID 59 (H): -5.785 0.508 -0.983 -2.452 -0.368 -0.548 RESID 60 (H): -0.831 0.884 -0.823 -1.766 -0.748 0.602 RESID 61 (H): 3.879 -0.220 -0.186 0.015 -0.656 0.342 RESID 62 (H): -3.482 0.611 -0.187 -1.267 1.358 -0.243 RESID 63 (H): -1.967 -0.024 -0.457 0.213 -0.143 0.472 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 61 Average Difference: -0.503 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 65 Average Difference: 0.006 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 56 Average Difference: -0.611 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 62 Average Difference: -0.413 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 54 Average Difference: -0.076 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 61 Average Difference: -0.097 +/- 0.428 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.820 2.725 RESID 2 (E): HA 4.386 4.386 4.233 0.153 RESID 2 (E): C 175.742 175.742 175.670 0.072 RESID 2 (E): CA 56.363 56.363 56.918 -0.555 RESID 2 (E): CB 29.755 29.755 29.189 0.566 RESID 2 (E): H 8.765 8.765 8.485 0.280 RESID 3 (E): N 122.227 122.227 119.152 3.075 RESID 3 (E): HA 4.333 4.333 4.656 -0.323 RESID 3 (E): C 176.636 176.636 177.423 -0.787 RESID 3 (E): CA 56.488 56.488 56.153 0.335 RESID 3 (E): CB 29.757 29.757 30.330 -0.573 RESID 3 (E): H 8.550 8.550 8.563 -0.013 RESID 4 (G): N 110.108 110.108 109.910 0.198 RESID 4 (G): C 174.548 174.548 173.554 0.994 RESID 4 (G): CA 45.475 45.475 44.368 1.107 RESID 4 (G): H 8.453 8.453 7.862 0.591 RESID 5 (G): N 108.466 108.466 107.276 1.190 RESID 5 (G): C 173.790 173.790 172.347 1.443 RESID 5 (G): CA 45.364 45.364 44.386 0.978 RESID 5 (G): H 8.168 8.168 8.249 -0.081 RESID 6 (D): N 119.764 119.764 121.377 -1.613 RESID 6 (D): HA 4.583 4.583 4.375 0.208 RESID 6 (D): C 175.811 175.811 174.982 0.829 RESID 6 (D): CA 53.992 53.992 53.855 0.137 RESID 6 (D): CB 40.257 40.257 42.758 -2.501 RESID 6 (D): H 8.187 8.187 7.678 0.509 RESID 7 (F): N 119.941 119.941 116.162 3.779 RESID 7 (F): HA 4.566 4.566 4.546 0.020 RESID 7 (F): C 175.636 175.636 175.500 0.136 RESID 7 (F): CA 58.071 58.071 57.722 0.349 RESID 7 (F): CB 39.319 39.319 36.204 3.115 RESID 7 (F): H 8.103 8.103 8.159 -0.056 RESID 8 (D): N 120.418 120.418 116.603 3.815 RESID 8 (D): HA 4.537 4.537 4.797 -0.260 RESID 8 (D): C 175.548 175.548 175.063 0.485 RESID 8 (D): CA 54.373 54.373 53.612 0.761 RESID 8 (D): CB 40.386 40.386 40.925 -0.539 RESID 8 (D): H 8.177 8.177 8.512 -0.335 RESID 9 (N): N 118.260 118.260 118.082 0.178 RESID 9 (N): HA 4.587 4.587 4.863 -0.276 RESID 9 (N): C 174.782 174.782 175.366 -0.584 RESID 9 (N): CA 53.397 53.397 54.468 -1.071 RESID 9 (N): CB 38.762 38.762 40.157 -1.395 RESID 9 (N): H 8.057 8.057 8.186 -0.129 RESID 10 (Y): N 120.145 120.145 117.749 2.396 RESID 10 (Y): HA 4.439 4.439 4.138 0.301 RESID 10 (Y): C 175.520 175.520 175.237 0.283 RESID 10 (Y): CA 58.369 58.369 58.237 0.132 RESID 10 (Y): CB 38.749 38.749 40.005 -1.256 RESID 10 (Y): H 7.951 7.951 8.399 -0.448 RESID 11 (Y): N 121.223 121.223 114.989 6.234 RESID 11 (Y): HA 4.499 4.499 4.238 0.261 RESID 11 (Y): C 175.974 175.974 175.281 0.693 RESID 11 (Y): CA 58.073 58.073 58.164 -0.091 RESID 11 (Y): CB 38.671 38.671 35.857 2.814 RESID 11 (Y): H 7.971 7.971 8.454 -0.483 RESID 12 (G): N 109.861 109.861 107.386 2.475 RESID 12 (G): C 173.775 173.775 174.132 -0.357 RESID 12 (G): CA 45.380 45.380 45.253 0.127 RESID 12 (G): H 7.769 7.769 7.960 -0.191 RESID 13 (A): N 123.378 123.378 122.950 0.428 RESID 13 (A): HA 4.302 4.302 4.688 -0.386 RESID 13 (A): C 177.509 177.509 176.584 0.925 RESID 13 (A): CA 52.627 52.627 51.648 0.979 RESID 13 (A): CB 19.444 19.444 18.830 0.614 RESID 13 (A): H 7.975 7.975 7.811 0.164 RESID 14 (D): N 118.494 118.494 118.242 0.252 RESID 14 (D): HA 4.634 4.634 4.674 -0.040 RESID 14 (D): C 175.747 175.747 176.615 -0.868 RESID 14 (D): CA 54.002 54.002 54.138 -0.136 RESID 14 (D): CB 40.162 40.162 41.062 -0.900 RESID 14 (D): H 8.307 8.307 8.128 0.179 RESID 15 (N): N 118.834 118.834 119.086 -0.252 RESID 15 (N): HA 4.662 4.662 4.562 0.100 RESID 15 (N): C 175.258 175.258 174.802 0.456 RESID 15 (N): CA 53.515 53.515 53.912 -0.397 RESID 15 (N): CB 38.757 38.757 37.851 0.906 RESID 15 (N): H 8.221 8.221 8.665 -0.444 RESID 16 (Q): N 120.413 120.413 117.773 2.640 RESID 16 (Q): HA 4.355 4.355 4.529 -0.174 RESID 16 (Q): C 176.096 176.096 175.367 0.729 RESID 16 (Q): CA 56.240 56.240 55.537 0.703 RESID 16 (Q): CB 29.370 29.370 29.483 -0.113 RESID 16 (Q): H 8.295 8.295 8.283 0.012 RESID 17 (S): N 116.692 116.692 114.645 2.047 RESID 17 (S): HA 4.428 4.428 4.684 -0.256 RESID 17 (S): C 174.523 174.523 174.076 0.447 RESID 17 (S): CA 58.683 58.683 58.534 0.149 RESID 17 (S): CB 63.794 63.794 65.481 -1.687 RESID 17 (S): H 8.267 8.267 8.171 0.096 RESID 18 (E): N 122.142 122.142 120.144 1.998 RESID 18 (E): HA 4.363 4.363 4.056 0.307 RESID 18 (E): C 175.937 175.937 174.844 1.093 RESID 18 (E): CA 56.305 56.305 57.447 -1.142 RESID 18 (E): CB 29.506 29.506 28.616 0.890 RESID 18 (E): H 8.330 8.330 8.613 -0.283 RESID 19 (C): N 120.077 120.077 121.603 -1.526 RESID 19 (C): HA 4.432 4.432 4.546 -0.114 RESID 19 (C): C 174.442 174.442 173.658 0.784 RESID 19 (C): CA 58.613 58.613 58.378 0.235 RESID 19 (C): CB 27.999 27.999 29.454 -1.455 RESID 19 (C): H 8.276 8.276 8.580 -0.304 RESID 20 (E): N 123.369 123.369 120.134 3.235 RESID 20 (E): HA 4.303 4.303 4.152 0.151 RESID 20 (E): C 175.858 175.858 175.742 0.116 RESID 20 (E): CA 56.457 56.457 56.085 0.372 RESID 20 (E): CB 29.150 29.150 29.236 -0.086 RESID 20 (E): H 8.400 8.400 8.161 0.239 RESID 21 (Y): N 119.980 119.980 119.812 0.168 RESID 21 (Y): HA 4.544 4.544 4.608 -0.064 RESID 21 (Y): C 175.669 175.669 176.624 -0.955 RESID 21 (Y): CA 58.103 58.103 59.614 -1.511 RESID 21 (Y): CB 38.677 38.677 39.884 -1.207 RESID 21 (Y): H 7.991 7.991 8.090 -0.099 RESID 22 (T): N 113.984 113.984 112.627 1.357 RESID 22 (T): HA 4.164 4.164 4.621 -0.457 RESID 22 (T): C 174.259 174.259 173.824 0.435 RESID 22 (T): CA 62.381 62.381 62.274 0.107 RESID 22 (T): CB 69.551 69.551 69.285 0.266 RESID 22 (T): H 7.821 7.821 8.167 -0.346 RESID 23 (D): N 121.930 121.930 120.737 1.193 RESID 23 (D): HA 4.671 4.671 4.943 -0.272 RESID 23 (D): C 176.164 176.164 175.917 0.247 RESID 23 (D): CA 53.681 53.681 54.853 -1.172 RESID 23 (D): CB 39.606 39.606 42.627 -3.021 RESID 23 (D): H 8.106 8.106 8.626 -0.520 RESID 24 (W): N 121.947 121.947 118.327 3.620 RESID 24 (W): HA 4.482 4.482 4.958 -0.476 RESID 24 (W): C 176.496 176.496 176.160 0.336 RESID 24 (W): CA 58.238 58.238 57.872 0.366 RESID 24 (W): CB 29.189 29.189 29.480 -0.291 RESID 24 (W): H 7.991 7.991 7.867 0.124 RESID 25 (K): N 119.673 119.673 118.181 1.492 RESID 25 (K): HA 3.989 3.989 4.269 -0.280 RESID 25 (K): C 176.770 176.770 175.852 0.918 RESID 25 (K): CA 57.467 57.467 56.344 1.123 RESID 25 (K): CB 31.953 31.953 31.701 0.252 RESID 25 (K): H 7.588 7.588 6.980 0.608 RESID 26 (S): N 114.157 114.157 114.988 -0.831 RESID 26 (S): HA 4.462 4.462 4.301 0.161 RESID 26 (S): C 175.126 175.126 174.259 0.867 RESID 26 (S): CA 58.673 58.673 58.512 0.161 RESID 26 (S): CB 63.801 63.801 63.156 0.645 RESID 26 (S): H 7.823 7.823 7.458 0.365 RESID 27 (S): N 117.353 117.353 118.385 -1.032 RESID 27 (S): HA 4.288 4.288 4.437 -0.149 RESID 27 (S): C 175.598 175.598 174.566 1.032 RESID 27 (S): CA 60.216 60.216 57.932 2.284 RESID 27 (S): CB 63.684 63.684 62.672 1.012 RESID 27 (S): H 8.178 8.178 8.451 -0.273 RESID 28 (G): N 110.249 110.249 107.559 2.690 RESID 28 (G): C 174.667 174.667 173.317 1.350 RESID 28 (G): CA 46.276 46.276 44.811 1.465 RESID 28 (G): H 8.359 8.359 7.674 0.685 RESID 29 (A): N 121.959 121.959 122.308 -0.349 RESID 29 (A): HA 4.328 4.328 4.583 -0.255 RESID 29 (A): C 177.873 177.873 176.955 0.918 RESID 29 (A): CA 53.261 53.261 53.120 0.141 RESID 29 (A): CB 19.637 19.637 19.823 -0.186 RESID 29 (A): H 7.931 7.931 7.784 0.147 RESID 30 (L): N 117.460 117.460 118.085 -0.625 RESID 30 (L): HA 4.208 4.208 4.349 -0.141 RESID 30 (L): CA 57.392 57.392 56.199 1.193 RESID 30 (L): CB 42.605 42.605 42.632 -0.027 RESID 30 (L): H 7.924 7.924 7.929 -0.005 RESID 31 (I): N 117.379 117.379 120.350 -2.971 RESID 31 (I): HA 3.923 3.923 3.920 0.003 RESID 31 (I): CA 66.011 66.011 63.475 2.536 RESID 31 (I): CB 35.223 35.223 35.855 -0.632 RESID 31 (I): H 8.100 8.100 8.152 -0.052 RESID 32 (P): HA 4.318 4.318 4.520 -0.202 RESID 32 (P): C 178.706 178.706 175.718 2.988 RESID 32 (P): CA 66.031 66.031 62.944 3.087 RESID 32 (P): CB 31.267 31.267 30.274 0.993 RESID 33 (A): N 119.040 119.040 121.098 -2.058 RESID 33 (A): HA 4.195 4.195 4.493 -0.298 RESID 33 (A): C 179.052 179.052 177.075 1.977 RESID 33 (A): CA 55.393 55.393 52.555 2.838 RESID 33 (A): CB 18.531 18.531 20.445 -1.914 RESID 33 (A): H 7.462 7.462 7.921 -0.459 RESID 34 (I): N 118.037 118.037 114.971 3.066 RESID 34 (I): HA 3.722 3.722 4.391 -0.669 RESID 34 (I): C 177.827 177.827 177.375 0.452 RESID 34 (I): CA 65.023 65.023 62.141 2.882 RESID 34 (I): CB 37.341 37.341 38.954 -1.613 RESID 34 (I): H 8.176 8.176 7.501 0.675 RESID 35 (Y): N 118.783 118.783 121.893 -3.110 RESID 35 (Y): HA 4.145 4.145 4.213 -0.068 RESID 35 (Y): C 178.062 178.062 177.656 0.406 RESID 35 (Y): CA 61.548 61.548 62.001 -0.453 RESID 35 (Y): CB 37.742 37.742 37.855 -0.113 RESID 35 (Y): H 8.306 8.306 7.915 0.391 RESID 36 (M): N 118.068 118.068 115.993 2.075 RESID 36 (M): HA 4.317 4.317 4.390 -0.073 RESID 36 (M): C 178.183 178.183 177.583 0.600 RESID 36 (M): CA 58.533 58.533 57.354 1.179 RESID 36 (M): CB 32.288 32.288 31.997 0.291 RESID 36 (M): H 8.090 8.090 8.081 0.009 RESID 37 (L): N 120.316 120.316 119.074 1.242 RESID 37 (L): HA 4.115 4.115 4.357 -0.242 RESID 37 (L): C 178.353 178.353 177.211 1.142 RESID 37 (L): CA 58.330 58.330 55.765 2.565 RESID 37 (L): CB 41.914 41.914 41.793 0.121 RESID 37 (L): H 8.106 8.106 8.447 -0.341 RESID 38 (V): N 118.385 118.385 115.948 2.437 RESID 38 (V): HA 3.529 3.529 4.235 -0.706 RESID 38 (V): C 178.216 178.216 177.327 0.889 RESID 38 (V): CA 67.042 67.042 63.459 3.583 RESID 38 (V): CB 31.625 31.625 31.709 -0.084 RESID 38 (V): H 8.305 8.305 7.392 0.913 RESID 39 (F): N 120.216 120.216 123.143 -2.927 RESID 39 (F): HA 4.261 4.261 4.048 0.213 RESID 39 (F): C 178.597 178.597 176.220 2.377 RESID 39 (F): CA 61.320 61.320 62.806 -1.486 RESID 39 (F): CB 38.889 38.889 39.305 -0.416 RESID 39 (F): H 8.196 8.196 7.668 0.528 RESID 40 (L): N 120.772 120.772 116.923 3.849 RESID 40 (L): HA 4.050 4.050 4.360 -0.310 RESID 40 (L): C 179.666 179.666 175.686 3.980 RESID 40 (L): CA 57.906 57.906 54.631 3.275 RESID 40 (L): CB 42.340 42.340 41.205 1.135 RESID 40 (L): H 8.452 8.452 7.719 0.733 RESID 41 (L): N 119.185 119.185 120.845 -1.660 RESID 41 (L): HA 4.099 4.099 4.555 -0.456 RESID 41 (L): C 178.878 178.878 176.627 2.251 RESID 41 (L): CA 57.386 57.386 56.208 1.178 RESID 41 (L): CB 41.855 41.855 43.669 -1.814 RESID 41 (L): H 8.435 8.435 7.739 0.696 RESID 42 (G): N 105.718 105.718 108.190 -2.472 RESID 42 (G): C 174.908 174.908 174.477 0.431 RESID 42 (G): CA 46.642 46.642 46.745 -0.103 RESID 42 (G): H 8.208 8.208 8.192 0.016 RESID 43 (T): N 111.959 111.959 113.129 -1.170 RESID 43 (T): HA 4.348 4.348 4.265 0.083 RESID 43 (T): C 175.665 175.665 174.514 1.151 RESID 43 (T): CA 63.097 63.097 62.879 0.218 RESID 43 (T): CB 69.867 69.867 69.198 0.669 RESID 43 (T): H 7.789 7.789 7.501 0.288 RESID 44 (T): N 113.271 113.271 115.773 -2.502 RESID 44 (T): HA 4.308 4.308 3.928 0.380 RESID 44 (T): C 175.754 175.754 175.611 0.143 RESID 44 (T): CA 63.194 63.194 63.798 -0.604 RESID 44 (T): CB 70.171 70.171 68.165 2.006 RESID 44 (T): H 7.833 7.833 7.930 -0.097 RESID 45 (G): N 109.879 109.879 109.392 0.487 RESID 45 (G): C 175.221 175.221 174.693 0.528 RESID 45 (G): CA 46.539 46.539 45.123 1.416 RESID 45 (G): H 8.259 8.259 8.121 0.138 RESID 46 (N): N 117.998 117.998 116.335 1.663 RESID 46 (N): HA 4.612 4.612 4.947 -0.335 RESID 46 (N): C 176.215 176.215 175.367 0.848 RESID 46 (N): CA 54.840 54.840 53.190 1.650 RESID 46 (N): CB 38.566 38.566 40.331 -1.765 RESID 46 (N): H 8.235 8.235 8.395 -0.160 RESID 47 (G): N 106.990 106.990 108.820 -1.830 RESID 47 (G): C 174.659 174.659 174.294 0.365 RESID 47 (G): CA 46.979 46.979 46.005 0.974 RESID 47 (G): H 8.425 8.425 7.790 0.635 RESID 48 (L): N 120.699 120.699 119.453 1.246 RESID 48 (L): HA 4.300 4.300 4.569 -0.269 RESID 48 (L): C 179.482 179.482 176.274 3.208 RESID 48 (L): CA 57.445 57.445 55.873 1.572 RESID 48 (L): CB 41.566 41.566 41.413 0.153 RESID 48 (L): H 7.956 7.956 8.000 -0.044 RESID 49 (V): N 120.101 120.101 116.749 3.352 RESID 49 (V): HA 3.879 3.879 4.103 -0.224 RESID 49 (V): C 177.535 177.535 176.019 1.516 RESID 49 (V): CA 65.862 65.862 63.180 2.682 RESID 49 (V): CB 31.779 31.779 32.163 -0.384 RESID 49 (V): H 7.919 7.919 7.566 0.353 RESID 50 (L): N 119.268 119.268 120.129 -0.861 RESID 50 (L): HA 4.043 4.043 4.496 -0.453 RESID 50 (L): CA 57.845 57.845 56.355 1.490 RESID 50 (L): CB 41.877 41.877 43.110 -1.233 RESID 50 (L): H 7.731 7.731 7.571 0.160 RESID 51 (W): N 118.033 118.033 121.215 -3.182 RESID 51 (W): HA 4.592 4.592 4.258 0.334 RESID 51 (W): C 177.302 177.302 176.717 0.585 RESID 51 (W): CA 59.789 59.789 60.664 -0.875 RESID 51 (W): CB 30.207 30.207 29.152 1.054 RESID 51 (W): H 8.070 8.070 7.738 0.332 RESID 52 (T): N 113.014 113.014 112.469 0.545 RESID 52 (T): HA 3.746 3.746 3.935 -0.189 RESID 52 (T): C 176.361 176.361 176.095 0.266 RESID 52 (T): CA 66.443 66.443 65.180 1.263 RESID 52 (T): CB 69.017 69.017 68.731 0.286 RESID 52 (T): H 8.101 8.101 7.648 0.453 RESID 53 (V): N 120.231 120.231 120.953 -0.722 RESID 53 (V): HA 3.678 3.678 3.510 0.168 RESID 53 (V): C 177.482 177.482 177.452 0.030 RESID 53 (V): CA 66.158 66.158 66.734 -0.576 RESID 53 (V): CB 31.767 31.767 31.382 0.385 RESID 53 (V): H 7.905 7.905 8.277 -0.372 RESID 54 (F): N 118.609 118.609 118.184 0.425 RESID 54 (F): HA 4.233 4.233 3.851 0.382 RESID 54 (F): CA 60.666 60.666 58.931 1.735 RESID 54 (F): CB 39.258 39.258 36.291 2.967 RESID 54 (F): H 8.025 8.025 7.970 0.055 RESID 55 (R): N 117.305 117.305 120.498 -3.193 RESID 55 (R): HA 3.808 3.808 4.571 -0.763 RESID 55 (R): CA 57.710 57.710 56.981 0.729 RESID 55 (R): CB 29.663 29.663 31.650 -1.987 RESID 55 (R): H 8.025 8.025 8.212 -0.187 RESID 56 (K): N 118.321 118.321 120.391 -2.070 RESID 56 (K): HA 4.170 4.170 4.010 0.160 RESID 56 (K): CA 57.440 57.440 58.610 -1.170 RESID 56 (K): CB 32.929 32.929 31.525 1.404 RESID 56 (K): H 7.717 7.717 7.708 0.009 RESID 57 (K): N 118.349 118.349 117.654 0.695 RESID 57 (K): HA 4.289 4.289 3.949 0.340 RESID 57 (K): C 176.891 176.891 177.095 -0.204 RESID 57 (K): CA 56.373 56.373 58.221 -1.848 RESID 57 (K): CB 32.864 32.864 32.663 0.201 RESID 57 (K): H 7.872 7.872 7.440 0.432 RESID 58 (G): N 107.442 107.442 103.571 3.871 RESID 58 (G): C 173.263 173.263 174.079 -0.816 RESID 58 (G): CA 45.557 45.557 44.668 0.889 RESID 58 (G): H 8.060 8.060 7.625 0.435 RESID 59 (H): N 116.928 116.928 118.001 -1.073 RESID 59 (H): HA 4.668 4.668 3.960 0.708 RESID 59 (H): C 173.935 173.935 175.783 -1.848 RESID 59 (H): CA 55.085 55.085 59.683 -4.598 RESID 59 (H): CB 29.223 29.223 28.030 1.193 RESID 59 (H): H 8.076 8.076 8.491 -0.415 RESID 60 (H): N 119.187 119.187 118.843 0.344 RESID 60 (H): HA 4.671 4.671 4.386 0.285 RESID 60 (H): C 173.926 173.926 174.642 -0.716 RESID 60 (H): CA 55.429 55.429 55.288 0.141 RESID 60 (H): CB 29.157 29.157 30.035 -0.878 RESID 60 (H): H 8.547 8.547 7.968 0.579 RESID 61 (H): N 120.017 120.017 114.752 5.265 RESID 61 (H): HA 4.667 4.667 4.350 0.317 RESID 61 (H): C 173.994 173.994 174.173 -0.179 RESID 61 (H): CA 55.433 55.433 56.570 -1.137 RESID 61 (H): CB 29.201 29.201 28.488 0.713 RESID 61 (H): H 8.662 8.662 8.214 0.448 RESID 62 (H): N 120.463 120.463 120.923 -0.460 RESID 62 (H): HA 4.657 4.657 4.710 -0.053 RESID 62 (H): C 173.939 173.939 173.951 -0.012 RESID 62 (H): CA 55.376 55.376 55.734 -0.358 RESID 62 (H): CB 29.291 29.291 30.425 -1.134 RESID 62 (H): H 8.729 8.729 8.474 0.255 RESID 63 (H): N 120.370 120.370 121.567 -1.197 RESID 63 (H): HA 4.658 4.658 4.789 -0.131 RESID 63 (H): C 173.564 173.564 174.922 -1.358 RESID 63 (H): CA 55.608 55.608 55.803 -0.195 RESID 63 (H): CB 29.365 29.365 28.900 0.465 RESID 63 (H): H 8.619 8.619 8.560 0.059 N HA C CA CB H RESID 3 (E): 3.075 -0.323 -0.787 0.335 -0.573 -0.013 RESID 4 (G): 0.198 ----- 0.994 1.107 ----- 0.591 RESID 5 (G): 1.190 ----- 1.443 0.978 ----- -0.081 RESID 6 (D): -1.613 0.208 0.829 0.137 -2.501 0.509 RESID 7 (F): 3.779 0.020 0.136 0.349 3.115 -0.056 RESID 8 (D): 3.815 -0.260 0.485 0.761 -0.539 -0.335 RESID 9 (N): 0.178 -0.276 -0.584 -1.071 -1.395 -0.129 RESID 10 (Y): 2.396 0.301 0.283 0.132 -1.256 -0.448 RESID 11 (Y): 6.234 0.261 0.693 -0.091 2.814 -0.483 RESID 12 (G): 2.475 ----- -0.357 0.127 ----- -0.191 RESID 13 (A): 0.428 -0.386 0.925 0.979 0.614 0.164 RESID 14 (D): 0.252 -0.040 -0.868 -0.136 -0.900 0.179 RESID 15 (N): -0.252 0.100 0.456 -0.397 0.906 -0.444 RESID 16 (Q): 2.640 -0.174 0.729 0.703 -0.113 0.012 RESID 17 (S): 2.047 -0.256 0.447 0.149 -1.687 0.096 RESID 18 (E): 1.998 0.307 1.093 -1.142 0.890 -0.283 RESID 19 (C): -1.526 -0.114 0.784 0.235 -1.455 -0.304 RESID 20 (E): 3.235 0.151 0.116 0.372 -0.086 0.239 RESID 21 (Y): 0.168 -0.064 -0.955 -1.511 -1.207 -0.099 RESID 22 (T): 1.357 -0.457 0.435 0.107 0.266 -0.346 RESID 23 (D): 1.193 -0.272 0.247 -1.172 -3.021 -0.520 RESID 24 (W): 3.620 -0.476 0.336 0.366 -0.291 0.124 RESID 25 (K): 1.492 -0.280 0.918 1.123 0.252 0.608 RESID 26 (S): -0.831 0.161 0.867 0.161 0.645 0.365 RESID 27 (S): -1.032 -0.149 1.032 2.284 1.012 -0.273 RESID 28 (G): 2.690 ----- 1.350 1.465 ----- 0.685 RESID 29 (A): -0.349 -0.255 0.918 0.141 -0.186 0.147 RESID 30 (L): -0.625 -0.141 ----- 1.193 -0.027 -0.005 RESID 31 (I): -2.971 0.003 ----- 2.536 -0.632 -0.052 RESID 32 (P): ----- -0.202 2.988 3.087 0.993 ----- RESID 33 (A): -2.058 -0.298 1.977 2.838 -1.914 -0.459 RESID 34 (I): 3.066 -0.669 0.452 2.882 -1.613 0.675 RESID 35 (Y): -3.110 -0.068 0.406 -0.453 -0.113 0.391 RESID 36 (M): 2.075 -0.073 0.600 1.179 0.291 0.009 RESID 37 (L): 1.242 -0.242 1.142 2.565 0.121 -0.341 RESID 38 (V): 2.437 -0.706 0.889 3.583 -0.084 0.913 RESID 39 (F): -2.927 0.213 2.377 -1.486 -0.416 0.528 RESID 40 (L): 3.849 -0.310 3.980 3.275 1.135 0.733 RESID 41 (L): -1.660 -0.456 2.251 1.178 -1.814 0.696 RESID 42 (G): -2.472 ----- 0.431 -0.103 ----- 0.016 RESID 43 (T): -1.170 0.083 1.151 0.218 0.669 0.288 RESID 44 (T): -2.502 0.380 0.143 -0.604 2.006 -0.097 RESID 45 (G): 0.487 ----- 0.528 1.416 ----- 0.138 RESID 46 (N): 1.663 -0.335 0.848 1.650 -1.765 -0.160 RESID 47 (G): -1.830 ----- 0.365 0.974 ----- 0.635 RESID 48 (L): 1.246 -0.269 3.208 1.572 0.153 -0.044 RESID 49 (V): 3.352 -0.224 1.516 2.682 -0.384 0.353 RESID 50 (L): -0.861 -0.453 ----- 1.490 -1.233 0.160 RESID 51 (W): -3.182 0.334 0.585 -0.875 1.054 0.332 RESID 52 (T): 0.545 -0.189 0.266 1.263 0.286 0.453 RESID 53 (V): -0.722 0.168 0.030 -0.576 0.385 -0.372 RESID 54 (F): 0.425 0.382 ----- 1.735 2.967 0.055 RESID 55 (R): -3.193 -0.763 ----- 0.729 -1.987 -0.187 RESID 56 (K): -2.070 0.160 ----- -1.170 1.404 0.009 RESID 57 (K): 0.695 0.340 -0.204 -1.848 0.201 0.432 RESID 58 (G): 3.871 ----- -0.816 0.889 ----- 0.435 RESID 59 (H): -1.073 0.708 -1.848 -4.598 1.193 -0.415 RESID 60 (H): 0.344 0.285 -0.716 0.141 -0.878 0.579 RESID 61 (H): 5.265 0.317 -0.179 -1.137 0.713 0.448 RESID 62 (H): -0.460 -0.053 -0.012 -0.358 -1.134 0.255 RESID 63 (H): -1.197 -0.131 -1.358 -0.195 0.465 0.059 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 61 Average Difference: -0.624 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 65 Average Difference: 0.077 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 56 Average Difference: -0.590 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 62 Average Difference: -0.510 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 54 Average Difference: 0.076 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 61 Average Difference: -0.106 +/- 0.365 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 122.777 0.768 RESID 2 (E): HA 4.386 4.386 4.394 -0.008 RESID 2 (E): C 175.742 175.742 176.111 -0.369 RESID 2 (E): CA 56.363 56.363 56.681 -0.318 RESID 2 (E): CB 29.755 29.755 30.098 -0.343 RESID 2 (E): H 8.765 8.765 8.720 0.045 RESID 3 (E): N 122.227 122.227 116.663 5.564 RESID 3 (E): HA 4.333 4.333 4.080 0.253 RESID 3 (E): C 176.636 176.636 175.298 1.338 RESID 3 (E): CA 56.488 56.488 56.840 -0.352 RESID 3 (E): CB 29.757 29.757 29.551 0.206 RESID 3 (E): H 8.550 8.550 8.136 0.414 RESID 4 (G): N 110.108 110.108 106.441 3.667 RESID 4 (G): C 174.548 174.548 173.254 1.294 RESID 4 (G): CA 45.475 45.475 45.321 0.154 RESID 4 (G): H 8.453 8.453 8.218 0.235 RESID 5 (G): N 108.466 108.466 111.931 -3.465 RESID 5 (G): C 173.790 173.790 172.926 0.864 RESID 5 (G): CA 45.364 45.364 45.685 -0.321 RESID 5 (G): H 8.168 8.168 8.149 0.019 RESID 6 (D): N 119.764 119.764 121.095 -1.331 RESID 6 (D): HA 4.583 4.583 4.805 -0.222 RESID 6 (D): C 175.811 175.811 175.703 0.108 RESID 6 (D): CA 53.992 53.992 54.319 -0.327 RESID 6 (D): CB 40.257 40.257 42.280 -2.023 RESID 6 (D): H 8.187 8.187 8.713 -0.526 RESID 7 (F): N 119.941 119.941 116.765 3.176 RESID 7 (F): HA 4.566 4.566 4.799 -0.233 RESID 7 (F): C 175.636 175.636 173.525 2.111 RESID 7 (F): CA 58.071 58.071 56.676 1.395 RESID 7 (F): CB 39.319 39.319 39.059 0.260 RESID 7 (F): H 8.103 8.103 7.317 0.786 RESID 8 (D): N 120.418 120.418 121.993 -1.575 RESID 8 (D): HA 4.537 4.537 4.699 -0.162 RESID 8 (D): C 175.548 175.548 175.044 0.504 RESID 8 (D): CA 54.373 54.373 54.324 0.049 RESID 8 (D): CB 40.386 40.386 40.791 -0.405 RESID 8 (D): H 8.177 8.177 8.361 -0.184 RESID 9 (N): N 118.260 118.260 115.647 2.613 RESID 9 (N): HA 4.587 4.587 4.521 0.066 RESID 9 (N): C 174.782 174.782 175.017 -0.235 RESID 9 (N): CA 53.397 53.397 52.369 1.028 RESID 9 (N): CB 38.762 38.762 38.420 0.342 RESID 9 (N): H 8.057 8.057 7.979 0.078 RESID 10 (Y): N 120.145 120.145 118.495 1.650 RESID 10 (Y): HA 4.439 4.439 3.868 0.571 RESID 10 (Y): C 175.520 175.520 174.698 0.822 RESID 10 (Y): CA 58.369 58.369 58.557 -0.188 RESID 10 (Y): CB 38.749 38.749 37.882 0.867 RESID 10 (Y): H 7.951 7.951 8.117 -0.166 RESID 11 (Y): N 121.223 121.223 114.522 6.701 RESID 11 (Y): HA 4.499 4.499 4.194 0.305 RESID 11 (Y): C 175.974 175.974 175.794 0.180 RESID 11 (Y): CA 58.073 58.073 58.234 -0.161 RESID 11 (Y): CB 38.671 38.671 35.868 2.803 RESID 11 (Y): H 7.971 7.971 7.495 0.476 RESID 12 (G): N 109.861 109.861 104.897 4.964 RESID 12 (G): C 173.775 173.775 173.387 0.388 RESID 12 (G): CA 45.380 45.380 45.780 -0.400 RESID 12 (G): H 7.769 7.769 8.083 -0.314 RESID 13 (A): N 123.378 123.378 124.104 -0.726 RESID 13 (A): HA 4.302 4.302 4.309 -0.007 RESID 13 (A): C 177.509 177.509 175.785 1.724 RESID 13 (A): CA 52.627 52.627 52.253 0.374 RESID 13 (A): CB 19.444 19.444 19.103 0.341 RESID 13 (A): H 7.975 7.975 7.841 0.134 RESID 14 (D): N 118.494 118.494 119.128 -0.634 RESID 14 (D): HA 4.634 4.634 4.364 0.270 RESID 14 (D): C 175.747 175.747 174.138 1.609 RESID 14 (D): CA 54.002 54.002 54.314 -0.312 RESID 14 (D): CB 40.162 40.162 39.254 0.908 RESID 14 (D): H 8.307 8.307 8.546 -0.239 RESID 15 (N): N 118.834 118.834 114.902 3.932 RESID 15 (N): HA 4.662 4.662 4.556 0.106 RESID 15 (N): C 175.258 175.258 176.140 -0.882 RESID 15 (N): CA 53.515 53.515 53.015 0.500 RESID 15 (N): CB 38.757 38.757 38.965 -0.208 RESID 15 (N): H 8.221 8.221 8.065 0.156 RESID 16 (Q): N 120.413 120.413 120.181 0.232 RESID 16 (Q): HA 4.355 4.355 4.021 0.334 RESID 16 (Q): C 176.096 176.096 175.388 0.708 RESID 16 (Q): CA 56.240 56.240 57.667 -1.427 RESID 16 (Q): CB 29.370 29.370 28.103 1.267 RESID 16 (Q): H 8.295 8.295 8.300 -0.005 RESID 17 (S): N 116.692 116.692 112.793 3.899 RESID 17 (S): HA 4.428 4.428 4.474 -0.046 RESID 17 (S): C 174.523 174.523 172.386 2.137 RESID 17 (S): CA 58.683 58.683 58.178 0.505 RESID 17 (S): CB 63.794 63.794 63.742 0.052 RESID 17 (S): H 8.267 8.267 7.795 0.472 RESID 18 (E): N 122.142 122.142 122.844 -0.702 RESID 18 (E): HA 4.363 4.363 4.431 -0.068 RESID 18 (E): C 175.937 175.937 175.029 0.908 RESID 18 (E): CA 56.305 56.305 56.231 0.074 RESID 18 (E): CB 29.506 29.506 31.544 -2.038 RESID 18 (E): H 8.330 8.330 7.851 0.479 RESID 19 (C): N 120.077 120.077 118.162 1.915 RESID 19 (C): HA 4.432 4.432 4.287 0.145 RESID 19 (C): C 174.442 174.442 175.065 -0.623 RESID 19 (C): CA 58.613 58.613 60.026 -1.413 RESID 19 (C): CB 27.999 27.999 26.802 1.197 RESID 19 (C): H 8.276 8.276 9.066 -0.790 RESID 20 (E): N 123.369 123.369 119.175 4.194 RESID 20 (E): HA 4.303 4.303 3.980 0.323 RESID 20 (E): C 175.858 175.858 178.047 -2.189 RESID 20 (E): CA 56.457 56.457 57.737 -1.280 RESID 20 (E): CB 29.150 29.150 29.276 -0.126 RESID 20 (E): H 8.400 8.400 8.487 -0.087 RESID 21 (Y): N 119.980 119.980 120.493 -0.513 RESID 21 (Y): HA 4.544 4.544 4.445 0.099 RESID 21 (Y): C 175.669 175.669 174.808 0.861 RESID 21 (Y): CA 58.103 58.103 58.106 -0.003 RESID 21 (Y): CB 38.677 38.677 37.275 1.402 RESID 21 (Y): H 7.991 7.991 7.904 0.087 RESID 22 (T): N 113.984 113.984 112.287 1.697 RESID 22 (T): HA 4.164 4.164 4.155 0.009 RESID 22 (T): C 174.259 174.259 173.790 0.469 RESID 22 (T): CA 62.381 62.381 63.382 -1.001 RESID 22 (T): CB 69.551 69.551 67.874 1.677 RESID 22 (T): H 7.821 7.821 8.071 -0.250 RESID 23 (D): N 121.930 121.930 116.189 5.741 RESID 23 (D): HA 4.671 4.671 4.874 -0.203 RESID 23 (D): C 176.164 176.164 176.444 -0.280 RESID 23 (D): CA 53.681 53.681 54.191 -0.510 RESID 23 (D): CB 39.606 39.606 41.603 -1.997 RESID 23 (D): H 8.106 8.106 8.297 -0.191 RESID 24 (W): N 121.947 121.947 119.901 2.046 RESID 24 (W): HA 4.482 4.482 4.876 -0.394 RESID 24 (W): C 176.496 176.496 174.932 1.564 RESID 24 (W): CA 58.238 58.238 57.115 1.123 RESID 24 (W): CB 29.189 29.189 28.954 0.235 RESID 24 (W): H 7.991 7.991 7.973 0.018 RESID 25 (K): N 119.673 119.673 114.449 5.224 RESID 25 (K): HA 3.989 3.989 4.261 -0.272 RESID 25 (K): C 176.770 176.770 175.036 1.734 RESID 25 (K): CA 57.467 57.467 56.139 1.328 RESID 25 (K): CB 31.953 31.953 31.500 0.453 RESID 25 (K): H 7.588 7.588 7.168 0.420 RESID 26 (S): N 114.157 114.157 116.568 -2.411 RESID 26 (S): HA 4.462 4.462 4.504 -0.042 RESID 26 (S): C 175.126 175.126 174.508 0.618 RESID 26 (S): CA 58.673 58.673 57.739 0.934 RESID 26 (S): CB 63.801 63.801 63.717 0.084 RESID 26 (S): H 7.823 7.823 7.615 0.207 RESID 27 (S): N 117.353 117.353 118.889 -1.536 RESID 27 (S): HA 4.288 4.288 4.476 -0.188 RESID 27 (S): C 175.598 175.598 174.343 1.255 RESID 27 (S): CA 60.216 60.216 59.736 0.480 RESID 27 (S): CB 63.684 63.684 62.895 0.789 RESID 27 (S): H 8.178 8.178 8.579 -0.401 RESID 28 (G): N 110.249 110.249 106.855 3.394 RESID 28 (G): C 174.667 174.667 173.476 1.191 RESID 28 (G): CA 46.276 46.276 45.494 0.782 RESID 28 (G): H 8.359 8.359 7.383 0.976 RESID 29 (A): N 121.959 121.959 121.869 0.090 RESID 29 (A): HA 4.328 4.328 4.654 -0.326 RESID 29 (A): C 177.873 177.873 176.678 1.195 RESID 29 (A): CA 53.261 53.261 53.047 0.214 RESID 29 (A): CB 19.637 19.637 19.700 -0.063 RESID 29 (A): H 7.931 7.931 7.752 0.179 RESID 30 (L): N 117.460 117.460 118.270 -0.810 RESID 30 (L): HA 4.208 4.208 4.339 -0.131 RESID 30 (L): CA 57.392 57.392 56.110 1.282 RESID 30 (L): CB 42.605 42.605 42.469 0.136 RESID 30 (L): H 7.924 7.924 7.893 0.031 RESID 31 (I): N 117.379 117.379 120.002 -2.623 RESID 31 (I): HA 3.923 3.923 4.372 -0.450 RESID 31 (I): CA 66.011 66.011 63.322 2.689 RESID 31 (I): CB 35.223 35.223 36.412 -1.189 RESID 31 (I): H 8.100 8.100 8.157 -0.057 RESID 32 (P): HA 4.318 4.318 4.609 -0.291 RESID 32 (P): C 178.706 178.706 176.401 2.305 RESID 32 (P): CA 66.031 66.031 63.172 2.859 RESID 32 (P): CB 31.267 31.267 30.944 0.323 RESID 33 (A): N 119.040 119.040 119.772 -0.732 RESID 33 (A): HA 4.195 4.195 4.422 -0.227 RESID 33 (A): C 179.052 179.052 177.312 1.740 RESID 33 (A): CA 55.393 55.393 52.926 2.467 RESID 33 (A): CB 18.531 18.531 19.501 -0.970 RESID 33 (A): H 7.462 7.462 8.024 -0.562 RESID 34 (I): N 118.037 118.037 113.626 4.411 RESID 34 (I): HA 3.722 3.722 4.206 -0.484 RESID 34 (I): C 177.827 177.827 176.440 1.387 RESID 34 (I): CA 65.023 65.023 61.871 3.151 RESID 34 (I): CB 37.341 37.341 39.666 -2.325 RESID 34 (I): H 8.176 8.176 7.308 0.868 RESID 35 (Y): N 118.783 118.783 119.829 -1.046 RESID 35 (Y): HA 4.145 4.145 4.473 -0.328 RESID 35 (Y): C 178.062 178.062 175.651 2.411 RESID 35 (Y): CA 61.548 61.548 60.112 1.436 RESID 35 (Y): CB 37.742 37.742 37.432 0.310 RESID 35 (Y): H 8.306 8.306 7.751 0.555 RESID 36 (M): N 118.068 118.068 116.319 1.749 RESID 36 (M): HA 4.317 4.317 4.633 -0.316 RESID 36 (M): C 178.183 178.183 176.170 2.013 RESID 36 (M): CA 58.533 58.533 55.980 2.553 RESID 36 (M): CB 32.288 32.288 33.640 -1.352 RESID 36 (M): H 8.090 8.090 7.371 0.719 RESID 37 (L): N 120.316 120.316 120.484 -0.168 RESID 37 (L): HA 4.115 4.115 4.349 -0.234 RESID 37 (L): C 178.353 178.353 177.259 1.094 RESID 37 (L): CA 58.330 58.330 56.167 2.163 RESID 37 (L): CB 41.914 41.914 41.364 0.551 RESID 37 (L): H 8.106 8.106 8.081 0.025 RESID 38 (V): N 118.385 118.385 115.585 2.800 RESID 38 (V): HA 3.529 3.529 4.095 -0.566 RESID 38 (V): C 178.216 178.216 176.006 2.210 RESID 38 (V): CA 67.042 67.042 62.951 4.091 RESID 38 (V): CB 31.625 31.625 33.156 -1.531 RESID 38 (V): H 8.305 8.305 7.417 0.888 RESID 39 (F): N 120.216 120.216 121.786 -1.570 RESID 39 (F): HA 4.261 4.261 4.611 -0.350 RESID 39 (F): C 178.597 178.597 174.322 4.275 RESID 39 (F): CA 61.320 61.320 58.739 2.581 RESID 39 (F): CB 38.889 38.889 39.786 -0.897 RESID 39 (F): H 8.196 8.196 8.004 0.192 RESID 40 (L): N 120.772 120.772 118.349 2.423 RESID 40 (L): HA 4.050 4.050 4.533 -0.483 RESID 40 (L): C 179.666 179.666 175.686 3.980 RESID 40 (L): CA 57.906 57.906 54.937 2.969 RESID 40 (L): CB 42.340 42.340 40.954 1.386 RESID 40 (L): H 8.452 8.452 7.967 0.485 RESID 41 (L): N 119.185 119.185 115.099 4.086 RESID 41 (L): HA 4.099 4.099 4.558 -0.459 RESID 41 (L): C 178.878 178.878 177.418 1.460 RESID 41 (L): CA 57.386 57.386 55.852 1.534 RESID 41 (L): CB 41.855 41.855 42.400 -0.545 RESID 41 (L): H 8.435 8.435 7.618 0.817 RESID 42 (G): N 105.718 105.718 107.539 -1.821 RESID 42 (G): C 174.908 174.908 173.976 0.932 RESID 42 (G): CA 46.642 46.642 45.787 0.855 RESID 42 (G): H 8.208 8.208 8.193 0.015 RESID 43 (T): N 111.959 111.959 112.863 -0.904 RESID 43 (T): HA 4.348 4.348 4.254 0.094 RESID 43 (T): C 175.665 175.665 174.360 1.305 RESID 43 (T): CA 63.097 63.097 62.404 0.693 RESID 43 (T): CB 69.867 69.867 68.424 1.443 RESID 43 (T): H 7.789 7.789 7.188 0.601 RESID 44 (T): N 113.271 113.271 115.837 -2.566 RESID 44 (T): HA 4.308 4.308 3.826 0.482 RESID 44 (T): C 175.754 175.754 175.431 0.323 RESID 44 (T): CA 63.194 63.194 63.647 -0.453 RESID 44 (T): CB 70.171 70.171 67.934 2.237 RESID 44 (T): H 7.833 7.833 8.291 -0.458 RESID 45 (G): N 109.879 109.879 109.841 0.038 RESID 45 (G): C 175.221 175.221 174.560 0.661 RESID 45 (G): CA 46.539 46.539 45.227 1.312 RESID 45 (G): H 8.259 8.259 8.002 0.257 RESID 46 (N): N 117.998 117.998 115.391 2.607 RESID 46 (N): HA 4.612 4.612 4.941 -0.329 RESID 46 (N): C 176.215 176.215 175.717 0.498 RESID 46 (N): CA 54.840 54.840 52.604 2.236 RESID 46 (N): CB 38.566 38.566 39.376 -0.810 RESID 46 (N): H 8.235 8.235 8.519 -0.284 RESID 47 (G): N 106.990 106.990 108.391 -1.401 RESID 47 (G): C 174.659 174.659 174.346 0.313 RESID 47 (G): CA 46.979 46.979 45.448 1.531 RESID 47 (G): H 8.425 8.425 7.841 0.584 RESID 48 (L): N 120.699 120.699 119.044 1.655 RESID 48 (L): HA 4.300 4.300 4.560 -0.260 RESID 48 (L): C 179.482 179.482 177.018 2.464 RESID 48 (L): CA 57.445 57.445 54.651 2.794 RESID 48 (L): CB 41.566 41.566 41.868 -0.302 RESID 48 (L): H 7.956 7.956 7.808 0.148 RESID 49 (V): N 120.101 120.101 118.344 1.757 RESID 49 (V): HA 3.879 3.879 3.995 -0.116 RESID 49 (V): C 177.535 177.535 176.904 0.631 RESID 49 (V): CA 65.862 65.862 64.404 1.458 RESID 49 (V): CB 31.779 31.779 33.027 -1.248 RESID 49 (V): H 7.919 7.919 7.709 0.210 RESID 50 (L): N 119.268 119.268 115.031 4.237 RESID 50 (L): HA 4.043 4.043 4.594 -0.551 RESID 50 (L): CA 57.845 57.845 56.116 1.729 RESID 50 (L): CB 41.877 41.877 42.467 -0.590 RESID 50 (L): H 7.731 7.731 7.692 0.039 RESID 51 (W): N 118.033 118.033 122.129 -4.096 RESID 51 (W): HA 4.592 4.592 4.555 0.037 RESID 51 (W): C 177.302 177.302 176.749 0.553 RESID 51 (W): CA 59.789 59.789 59.254 0.535 RESID 51 (W): CB 30.207 30.207 29.564 0.642 RESID 51 (W): H 8.070 8.070 8.509 -0.439 RESID 52 (T): N 113.014 113.014 115.478 -2.464 RESID 52 (T): HA 3.746 3.746 3.801 -0.055 RESID 52 (T): C 176.361 176.361 176.028 0.333 RESID 52 (T): CA 66.443 66.443 65.567 0.876 RESID 52 (T): CB 69.017 69.017 68.780 0.237 RESID 52 (T): H 8.101 8.101 8.085 0.016 RESID 53 (V): N 120.231 120.231 121.029 -0.798 RESID 53 (V): HA 3.678 3.678 3.487 0.191 RESID 53 (V): C 177.482 177.482 177.311 0.171 RESID 53 (V): CA 66.158 66.158 66.253 -0.095 RESID 53 (V): CB 31.767 31.767 31.548 0.219 RESID 53 (V): H 7.905 7.905 7.418 0.487 RESID 54 (F): N 118.609 118.609 117.222 1.387 RESID 54 (F): HA 4.233 4.233 4.015 0.218 RESID 54 (F): CA 60.666 60.666 61.346 -0.680 RESID 54 (F): CB 39.258 39.258 38.091 1.167 RESID 54 (F): H 8.025 8.025 8.533 -0.508 RESID 55 (R): N 117.305 117.305 118.761 -1.456 RESID 55 (R): HA 3.808 3.808 3.706 0.102 RESID 55 (R): CA 57.710 57.710 57.782 -0.072 RESID 55 (R): CB 29.663 29.663 29.676 -0.013 RESID 55 (R): H 8.025 8.025 6.978 1.047 RESID 56 (K): N 118.321 118.321 119.885 -1.564 RESID 56 (K): HA 4.170 4.170 3.904 0.266 RESID 56 (K): CA 57.440 57.440 59.201 -1.761 RESID 56 (K): CB 32.929 32.929 32.227 0.702 RESID 56 (K): H 7.717 7.717 7.970 -0.253 RESID 57 (K): N 118.349 118.349 116.352 1.997 RESID 57 (K): HA 4.289 4.289 4.002 0.287 RESID 57 (K): C 176.891 176.891 177.492 -0.601 RESID 57 (K): CA 56.373 56.373 57.834 -1.461 RESID 57 (K): CB 32.864 32.864 32.660 0.204 RESID 57 (K): H 7.872 7.872 8.145 -0.273 RESID 58 (G): N 107.442 107.442 106.137 1.305 RESID 58 (G): C 173.263 173.263 173.763 -0.500 RESID 58 (G): CA 45.557 45.557 44.652 0.905 RESID 58 (G): H 8.060 8.060 7.337 0.723 RESID 59 (H): N 116.928 116.928 121.513 -4.585 RESID 59 (H): HA 4.668 4.668 4.273 0.395 RESID 59 (H): C 173.935 173.935 175.681 -1.746 RESID 59 (H): CA 55.085 55.085 58.947 -3.862 RESID 59 (H): CB 29.223 29.223 29.975 -0.752 RESID 59 (H): H 8.076 8.076 8.713 -0.637 RESID 60 (H): N 119.187 119.187 116.872 2.315 RESID 60 (H): HA 4.671 4.671 4.691 -0.020 RESID 60 (H): C 173.926 173.926 175.459 -1.533 RESID 60 (H): CA 55.429 55.429 57.410 -1.981 RESID 60 (H): CB 29.157 29.157 31.526 -2.369 RESID 60 (H): H 8.547 8.547 8.358 0.189 RESID 61 (H): N 120.017 120.017 116.890 3.127 RESID 61 (H): HA 4.667 4.667 4.817 -0.150 RESID 61 (H): C 173.994 173.994 173.765 0.229 RESID 61 (H): CA 55.433 55.433 55.988 -0.555 RESID 61 (H): CB 29.201 29.201 30.519 -1.318 RESID 61 (H): H 8.662 8.662 8.167 0.495 RESID 62 (H): N 120.463 120.463 124.959 -4.496 RESID 62 (H): HA 4.657 4.657 4.078 0.579 RESID 62 (H): C 173.939 173.939 173.635 0.304 RESID 62 (H): CA 55.376 55.376 55.755 -0.379 RESID 62 (H): CB 29.291 29.291 30.561 -1.270 RESID 62 (H): H 8.729 8.729 8.815 -0.086 RESID 63 (H): N 120.370 120.370 115.607 4.763 RESID 63 (H): HA 4.658 4.658 4.726 -0.068 RESID 63 (H): C 173.564 173.564 176.026 -2.462 RESID 63 (H): CA 55.608 55.608 55.121 0.487 RESID 63 (H): CB 29.365 29.365 30.397 -1.032 RESID 63 (H): H 8.619 8.619 8.060 0.559 N HA C CA CB H RESID 3 (E): 5.564 0.253 1.338 -0.352 0.206 0.414 RESID 4 (G): 3.667 ----- 1.294 0.154 ----- 0.235 RESID 5 (G): -3.465 ----- 0.864 -0.321 ----- 0.019 RESID 6 (D): -1.331 -0.222 0.108 -0.327 -2.023 -0.526 RESID 7 (F): 3.176 -0.233 2.111 1.395 0.260 0.786 RESID 8 (D): -1.575 -0.162 0.504 0.049 -0.405 -0.184 RESID 9 (N): 2.613 0.066 -0.235 1.028 0.342 0.078 RESID 10 (Y): 1.650 0.571 0.822 -0.188 0.867 -0.166 RESID 11 (Y): 6.701 0.305 0.180 -0.161 2.803 0.476 RESID 12 (G): 4.964 ----- 0.388 -0.400 ----- -0.314 RESID 13 (A): -0.726 -0.007 1.724 0.374 0.341 0.134 RESID 14 (D): -0.634 0.270 1.609 -0.312 0.908 -0.239 RESID 15 (N): 3.932 0.106 -0.882 0.500 -0.208 0.156 RESID 16 (Q): 0.232 0.334 0.708 -1.427 1.267 -0.005 RESID 17 (S): 3.899 -0.046 2.137 0.505 0.052 0.472 RESID 18 (E): -0.702 -0.068 0.908 0.074 -2.038 0.479 RESID 19 (C): 1.915 0.145 -0.623 -1.413 1.197 -0.790 RESID 20 (E): 4.194 0.323 -2.189 -1.280 -0.126 -0.087 RESID 21 (Y): -0.513 0.099 0.861 -0.003 1.402 0.087 RESID 22 (T): 1.697 0.009 0.469 -1.001 1.677 -0.250 RESID 23 (D): 5.741 -0.203 -0.280 -0.510 -1.997 -0.191 RESID 24 (W): 2.046 -0.394 1.564 1.123 0.235 0.018 RESID 25 (K): 5.224 -0.272 1.734 1.328 0.453 0.420 RESID 26 (S): -2.411 -0.042 0.618 0.934 0.084 0.207 RESID 27 (S): -1.536 -0.188 1.255 0.480 0.789 -0.401 RESID 28 (G): 3.394 ----- 1.191 0.782 ----- 0.976 RESID 29 (A): 0.090 -0.326 1.195 0.214 -0.063 0.179 RESID 30 (L): -0.810 -0.131 ----- 1.282 0.136 0.031 RESID 31 (I): -2.623 -0.450 ----- 2.689 -1.189 -0.057 RESID 32 (P): ----- -0.291 2.305 2.859 0.323 ----- RESID 33 (A): -0.732 -0.227 1.740 2.467 -0.970 -0.562 RESID 34 (I): 4.411 -0.484 1.387 3.151 -2.325 0.868 RESID 35 (Y): -1.046 -0.328 2.411 1.436 0.310 0.555 RESID 36 (M): 1.749 -0.316 2.013 2.553 -1.352 0.719 RESID 37 (L): -0.168 -0.234 1.094 2.163 0.551 0.025 RESID 38 (V): 2.800 -0.566 2.210 4.091 -1.531 0.888 RESID 39 (F): -1.570 -0.350 4.275 2.581 -0.897 0.192 RESID 40 (L): 2.423 -0.483 3.980 2.969 1.386 0.485 RESID 41 (L): 4.086 -0.459 1.460 1.534 -0.545 0.817 RESID 42 (G): -1.821 ----- 0.932 0.855 ----- 0.015 RESID 43 (T): -0.904 0.094 1.305 0.693 1.443 0.601 RESID 44 (T): -2.566 0.482 0.323 -0.453 2.237 -0.458 RESID 45 (G): 0.038 ----- 0.661 1.312 ----- 0.257 RESID 46 (N): 2.607 -0.329 0.498 2.236 -0.810 -0.284 RESID 47 (G): -1.401 ----- 0.313 1.531 ----- 0.584 RESID 48 (L): 1.655 -0.260 2.464 2.794 -0.302 0.148 RESID 49 (V): 1.757 -0.116 0.631 1.458 -1.248 0.210 RESID 50 (L): 4.237 -0.551 ----- 1.729 -0.590 0.039 RESID 51 (W): -4.096 0.037 0.553 0.535 0.642 -0.439 RESID 52 (T): -2.464 -0.055 0.333 0.876 0.237 0.016 RESID 53 (V): -0.798 0.191 0.171 -0.095 0.219 0.487 RESID 54 (F): 1.387 0.218 ----- -0.680 1.167 -0.508 RESID 55 (R): -1.456 0.102 ----- -0.072 -0.013 1.047 RESID 56 (K): -1.564 0.266 ----- -1.761 0.702 -0.253 RESID 57 (K): 1.997 0.287 -0.601 -1.461 0.204 -0.273 RESID 58 (G): 1.305 ----- -0.500 0.905 ----- 0.723 RESID 59 (H): -4.585 0.395 -1.746 -3.862 -0.752 -0.637 RESID 60 (H): 2.315 -0.020 -1.533 -1.981 -2.369 0.189 RESID 61 (H): 3.127 -0.150 0.229 -0.555 -1.318 0.495 RESID 62 (H): -4.496 0.579 0.304 -0.379 -1.270 -0.086 RESID 63 (H): 4.763 -0.068 -2.462 0.487 -1.032 0.559 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 61 Average Difference: -0.920 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 65 Average Difference: 0.079 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.486 ppm Count: 56 Average Difference: -0.781 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 62 Average Difference: -0.562 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 54 Average Difference: 0.061 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 61 Average Difference: -0.138 +/- 0.432 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 119.387 4.158 RESID 2 (E): HA 4.386 4.386 3.987 0.399 RESID 2 (E): C 175.742 175.742 175.369 0.373 RESID 2 (E): CA 56.363 56.363 57.625 -1.262 RESID 2 (E): CB 29.755 29.755 28.855 0.900 RESID 2 (E): H 8.765 8.765 8.550 0.215 RESID 3 (E): N 122.227 122.227 113.498 8.729 RESID 3 (E): HA 4.333 4.333 4.012 0.321 RESID 3 (E): C 176.636 176.636 175.921 0.715 RESID 3 (E): CA 56.488 56.488 56.687 -0.199 RESID 3 (E): CB 29.757 29.757 28.015 1.742 RESID 3 (E): H 8.550 8.550 8.478 0.072 RESID 4 (G): N 110.108 110.108 105.827 4.281 RESID 4 (G): C 174.548 174.548 175.131 -0.583 RESID 4 (G): CA 45.475 45.475 45.833 -0.358 RESID 4 (G): H 8.453 8.453 7.590 0.863 RESID 5 (G): N 108.466 108.466 108.967 -0.501 RESID 5 (G): C 173.790 173.790 174.467 -0.677 RESID 5 (G): CA 45.364 45.364 44.916 0.448 RESID 5 (G): H 8.168 8.168 8.684 -0.516 RESID 6 (D): N 119.764 119.764 120.709 -0.945 RESID 6 (D): HA 4.583 4.583 4.641 -0.058 RESID 6 (D): C 175.811 175.811 176.694 -0.883 RESID 6 (D): CA 53.992 53.992 54.281 -0.289 RESID 6 (D): CB 40.257 40.257 41.381 -1.124 RESID 6 (D): H 8.187 8.187 8.574 -0.387 RESID 7 (F): N 119.941 119.941 119.746 0.195 RESID 7 (F): HA 4.566 4.566 4.940 -0.374 RESID 7 (F): C 175.636 175.636 173.982 1.654 RESID 7 (F): CA 58.071 58.071 57.285 0.786 RESID 7 (F): CB 39.319 39.319 40.408 -1.089 RESID 7 (F): H 8.103 8.103 7.911 0.192 RESID 8 (D): N 120.418 120.418 118.873 1.545 RESID 8 (D): HA 4.537 4.537 4.787 -0.250 RESID 8 (D): C 175.548 175.548 174.860 0.688 RESID 8 (D): CA 54.373 54.373 54.179 0.194 RESID 8 (D): CB 40.386 40.386 41.365 -0.979 RESID 8 (D): H 8.177 8.177 8.233 -0.056 RESID 9 (N): N 118.260 118.260 116.624 1.636 RESID 9 (N): HA 4.587 4.587 4.725 -0.138 RESID 9 (N): C 174.782 174.782 174.813 -0.031 RESID 9 (N): CA 53.397 53.397 54.089 -0.692 RESID 9 (N): CB 38.762 38.762 40.323 -1.561 RESID 9 (N): H 8.057 8.057 8.484 -0.427 RESID 10 (Y): N 120.145 120.145 118.123 2.022 RESID 10 (Y): HA 4.439 4.439 4.253 0.186 RESID 10 (Y): C 175.520 175.520 174.717 0.803 RESID 10 (Y): CA 58.369 58.369 59.085 -0.716 RESID 10 (Y): CB 38.749 38.749 37.844 0.905 RESID 10 (Y): H 7.951 7.951 8.560 -0.609 RESID 11 (Y): N 121.223 121.223 118.650 2.573 RESID 11 (Y): HA 4.499 4.499 4.482 0.017 RESID 11 (Y): C 175.974 175.974 175.538 0.436 RESID 11 (Y): CA 58.073 58.073 57.542 0.531 RESID 11 (Y): CB 38.671 38.671 38.240 0.431 RESID 11 (Y): H 7.971 7.971 7.446 0.525 RESID 12 (G): N 109.861 109.861 112.242 -2.381 RESID 12 (G): C 173.775 173.775 173.746 0.029 RESID 12 (G): CA 45.380 45.380 45.436 -0.056 RESID 12 (G): H 7.769 7.769 8.590 -0.821 RESID 13 (A): N 123.378 123.378 122.090 1.288 RESID 13 (A): HA 4.302 4.302 4.315 -0.013 RESID 13 (A): C 177.509 177.509 174.876 2.633 RESID 13 (A): CA 52.627 52.627 51.995 0.632 RESID 13 (A): CB 19.444 19.444 20.042 -0.598 RESID 13 (A): H 7.975 7.975 7.795 0.180 RESID 14 (D): N 118.494 118.494 118.871 -0.377 RESID 14 (D): HA 4.634 4.634 4.474 0.160 RESID 14 (D): C 175.747 175.747 174.922 0.825 RESID 14 (D): CA 54.002 54.002 53.641 0.361 RESID 14 (D): CB 40.162 40.162 40.327 -0.165 RESID 14 (D): H 8.307 8.307 8.034 0.273 RESID 15 (N): N 118.834 118.834 119.666 -0.832 RESID 15 (N): HA 4.662 4.662 4.456 0.206 RESID 15 (N): C 175.258 175.258 176.420 -1.162 RESID 15 (N): CA 53.515 53.515 53.548 -0.033 RESID 15 (N): CB 38.757 38.757 36.714 2.043 RESID 15 (N): H 8.221 8.221 8.815 -0.594 RESID 16 (Q): N 120.413 120.413 118.626 1.787 RESID 16 (Q): HA 4.355 4.355 4.104 0.251 RESID 16 (Q): C 176.096 176.096 175.955 0.141 RESID 16 (Q): CA 56.240 56.240 57.664 -1.424 RESID 16 (Q): CB 29.370 29.370 28.376 0.994 RESID 16 (Q): H 8.295 8.295 8.505 -0.210 RESID 17 (S): N 116.692 116.692 114.993 1.699 RESID 17 (S): HA 4.428 4.428 4.473 -0.045 RESID 17 (S): C 174.523 174.523 173.759 0.764 RESID 17 (S): CA 58.683 58.683 57.673 1.010 RESID 17 (S): CB 63.794 63.794 63.406 0.388 RESID 17 (S): H 8.267 8.267 7.866 0.401 RESID 18 (E): N 122.142 122.142 124.107 -1.965 RESID 18 (E): HA 4.363 4.363 4.196 0.167 RESID 18 (E): C 175.937 175.937 176.637 -0.700 RESID 18 (E): CA 56.305 56.305 57.551 -1.246 RESID 18 (E): CB 29.506 29.506 29.082 0.423 RESID 18 (E): H 8.330 8.330 7.801 0.529 RESID 19 (C): N 120.077 120.077 122.492 -2.415 RESID 19 (C): HA 4.432 4.432 4.794 -0.362 RESID 19 (C): C 174.442 174.442 174.968 -0.526 RESID 19 (C): CA 58.613 58.613 57.601 1.012 RESID 19 (C): CB 27.999 27.999 28.773 -0.774 RESID 19 (C): H 8.276 8.276 8.214 0.062 RESID 20 (E): N 123.369 123.369 120.914 2.455 RESID 20 (E): HA 4.303 4.303 4.440 -0.137 RESID 20 (E): C 175.858 175.858 175.320 0.538 RESID 20 (E): CA 56.457 56.457 56.873 -0.416 RESID 20 (E): CB 29.150 29.150 27.687 1.463 RESID 20 (E): H 8.400 8.400 8.837 -0.437 RESID 21 (Y): N 119.980 119.980 120.149 -0.169 RESID 21 (Y): HA 4.544 4.544 4.706 -0.162 RESID 21 (Y): C 175.669 175.669 175.840 -0.171 RESID 21 (Y): CA 58.103 58.103 59.486 -1.383 RESID 21 (Y): CB 38.677 38.677 42.100 -3.423 RESID 21 (Y): H 7.991 7.991 8.366 -0.375 RESID 22 (T): N 113.984 113.984 110.205 3.779 RESID 22 (T): HA 4.164 4.164 4.602 -0.438 RESID 22 (T): C 174.259 174.259 174.578 -0.319 RESID 22 (T): CA 62.381 62.381 62.240 0.141 RESID 22 (T): CB 69.551 69.551 70.361 -0.810 RESID 22 (T): H 7.821 7.821 7.833 -0.012 RESID 23 (D): N 121.930 121.930 121.712 0.218 RESID 23 (D): HA 4.671 4.671 4.816 -0.145 RESID 23 (D): C 176.164 176.164 175.766 0.398 RESID 23 (D): CA 53.681 53.681 54.083 -0.402 RESID 23 (D): CB 39.606 39.606 41.806 -2.200 RESID 23 (D): H 8.106 8.106 8.018 0.088 RESID 24 (W): N 121.947 121.947 117.668 4.279 RESID 24 (W): HA 4.482 4.482 4.747 -0.265 RESID 24 (W): C 176.496 176.496 175.236 1.260 RESID 24 (W): CA 58.238 58.238 57.853 0.385 RESID 24 (W): CB 29.189 29.189 29.759 -0.570 RESID 24 (W): H 7.991 7.991 7.721 0.270 RESID 25 (K): N 119.673 119.673 115.223 4.450 RESID 25 (K): HA 3.989 3.989 3.874 0.115 RESID 25 (K): C 176.770 176.770 175.854 0.916 RESID 25 (K): CA 57.467 57.467 55.622 1.845 RESID 25 (K): CB 31.953 31.953 30.878 1.075 RESID 25 (K): H 7.588 7.588 7.013 0.575 RESID 26 (S): N 114.157 114.157 113.715 0.442 RESID 26 (S): HA 4.462 4.462 4.462 -0.000 RESID 26 (S): C 175.126 175.126 174.913 0.213 RESID 26 (S): CA 58.673 58.673 58.236 0.437 RESID 26 (S): CB 63.801 63.801 63.510 0.291 RESID 26 (S): H 7.823 7.823 7.624 0.199 RESID 27 (S): N 117.353 117.353 117.974 -0.621 RESID 27 (S): HA 4.288 4.288 4.508 -0.220 RESID 27 (S): C 175.598 175.598 174.406 1.192 RESID 27 (S): CA 60.216 60.216 59.143 1.073 RESID 27 (S): CB 63.684 63.684 63.147 0.537 RESID 27 (S): H 8.178 8.178 8.293 -0.115 RESID 28 (G): N 110.249 110.249 106.607 3.642 RESID 28 (G): C 174.667 174.667 173.181 1.486 RESID 28 (G): CA 46.276 46.276 45.175 1.101 RESID 28 (G): H 8.359 8.359 7.690 0.669 RESID 29 (A): N 121.959 121.959 122.288 -0.329 RESID 29 (A): HA 4.328 4.328 4.611 -0.283 RESID 29 (A): C 177.873 177.873 176.557 1.316 RESID 29 (A): CA 53.261 53.261 53.056 0.205 RESID 29 (A): CB 19.637 19.637 20.247 -0.610 RESID 29 (A): H 7.931 7.931 7.710 0.221 RESID 30 (L): N 117.460 117.460 118.127 -0.667 RESID 30 (L): HA 4.208 4.208 4.388 -0.180 RESID 30 (L): CA 57.392 57.392 56.632 0.760 RESID 30 (L): CB 42.605 42.605 42.645 -0.040 RESID 30 (L): H 7.924 7.924 7.918 0.006 RESID 31 (I): N 117.379 117.379 120.190 -2.811 RESID 31 (I): HA 3.923 3.923 4.229 -0.306 RESID 31 (I): CA 66.011 66.011 63.574 2.437 RESID 31 (I): CB 35.223 35.223 36.151 -0.928 RESID 31 (I): H 8.100 8.100 8.280 -0.180 RESID 32 (P): HA 4.318 4.318 4.628 -0.310 RESID 32 (P): C 178.706 178.706 175.806 2.900 RESID 32 (P): CA 66.031 66.031 63.194 2.837 RESID 32 (P): CB 31.267 31.267 30.296 0.971 RESID 33 (A): N 119.040 119.040 121.360 -2.320 RESID 33 (A): HA 4.195 4.195 4.527 -0.332 RESID 33 (A): C 179.052 179.052 177.093 1.959 RESID 33 (A): CA 55.393 55.393 52.425 2.968 RESID 33 (A): CB 18.531 18.531 20.236 -1.705 RESID 33 (A): H 7.462 7.462 7.980 -0.518 RESID 34 (I): N 118.037 118.037 114.126 3.911 RESID 34 (I): HA 3.722 3.722 4.315 -0.593 RESID 34 (I): C 177.827 177.827 176.826 1.001 RESID 34 (I): CA 65.023 65.023 62.038 2.985 RESID 34 (I): CB 37.341 37.341 39.600 -2.259 RESID 34 (I): H 8.176 8.176 7.508 0.668 RESID 35 (Y): N 118.783 118.783 120.038 -1.255 RESID 35 (Y): HA 4.145 4.145 4.465 -0.320 RESID 35 (Y): C 178.062 178.062 177.146 0.916 RESID 35 (Y): CA 61.548 61.548 60.998 0.550 RESID 35 (Y): CB 37.742 37.742 38.013 -0.271 RESID 35 (Y): H 8.306 8.306 7.875 0.431 RESID 36 (M): N 118.068 118.068 118.906 -0.838 RESID 36 (M): HA 4.317 4.317 4.598 -0.281 RESID 36 (M): C 178.183 178.183 177.744 0.439 RESID 36 (M): CA 58.533 58.533 57.457 1.076 RESID 36 (M): CB 32.288 32.288 32.284 0.004 RESID 36 (M): H 8.090 8.090 8.049 0.041 RESID 37 (L): N 120.316 120.316 119.615 0.701 RESID 37 (L): HA 4.115 4.115 4.024 0.091 RESID 37 (L): C 178.353 178.353 178.153 0.200 RESID 37 (L): CA 58.330 58.330 57.440 0.891 RESID 37 (L): CB 41.914 41.914 41.151 0.763 RESID 37 (L): H 8.106 8.106 8.220 -0.114 RESID 38 (V): N 118.385 118.385 117.926 0.459 RESID 38 (V): HA 3.529 3.529 3.785 -0.256 RESID 38 (V): C 178.216 178.216 177.308 0.908 RESID 38 (V): CA 67.042 67.042 65.674 1.368 RESID 38 (V): CB 31.625 31.625 31.994 -0.369 RESID 38 (V): H 8.305 8.305 7.572 0.733 RESID 39 (F): N 120.216 120.216 119.544 0.672 RESID 39 (F): HA 4.261 4.261 4.194 0.067 RESID 39 (F): C 178.597 178.597 176.293 2.304 RESID 39 (F): CA 61.320 61.320 61.808 -0.488 RESID 39 (F): CB 38.889 38.889 39.160 -0.271 RESID 39 (F): H 8.196 8.196 7.626 0.570 RESID 40 (L): N 120.772 120.772 117.463 3.309 RESID 40 (L): HA 4.050 4.050 4.572 -0.522 RESID 40 (L): C 179.666 179.666 175.914 3.752 RESID 40 (L): CA 57.906 57.906 54.381 3.525 RESID 40 (L): CB 42.340 42.340 41.588 0.752 RESID 40 (L): H 8.452 8.452 7.562 0.890 RESID 41 (L): N 119.185 119.185 120.202 -1.017 RESID 41 (L): HA 4.099 4.099 4.590 -0.491 RESID 41 (L): C 178.878 178.878 177.446 1.432 RESID 41 (L): CA 57.386 57.386 56.147 1.239 RESID 41 (L): CB 41.855 41.855 44.570 -2.715 RESID 41 (L): H 8.435 8.435 8.319 0.116 RESID 42 (G): N 105.718 105.718 106.952 -1.234 RESID 42 (G): C 174.908 174.908 174.268 0.640 RESID 42 (G): CA 46.642 46.642 46.779 -0.137 RESID 42 (G): H 8.208 8.208 7.810 0.398 RESID 43 (T): N 111.959 111.959 112.789 -0.830 RESID 43 (T): HA 4.348 4.348 4.394 -0.046 RESID 43 (T): C 175.665 175.665 175.376 0.289 RESID 43 (T): CA 63.097 63.097 61.624 1.473 RESID 43 (T): CB 69.867 69.867 69.844 0.023 RESID 43 (T): H 7.789 7.789 7.565 0.224 RESID 44 (T): N 113.271 113.271 114.735 -1.464 RESID 44 (T): HA 4.308 4.308 3.911 0.397 RESID 44 (T): C 175.754 175.754 175.402 0.352 RESID 44 (T): CA 63.194 63.194 63.377 -0.183 RESID 44 (T): CB 70.171 70.171 67.690 2.481 RESID 44 (T): H 7.833 7.833 8.333 -0.500 RESID 45 (G): N 109.879 109.879 108.540 1.339 RESID 45 (G): C 175.221 175.221 173.950 1.271 RESID 45 (G): CA 46.539 46.539 44.895 1.644 RESID 45 (G): H 8.259 8.259 8.256 0.003 RESID 46 (N): N 117.998 117.998 116.885 1.113 RESID 46 (N): HA 4.612 4.612 4.872 -0.260 RESID 46 (N): C 176.215 176.215 176.119 0.096 RESID 46 (N): CA 54.840 54.840 54.027 0.813 RESID 46 (N): CB 38.566 38.566 40.308 -1.742 RESID 46 (N): H 8.235 8.235 8.587 -0.352 RESID 47 (G): N 106.990 106.990 107.844 -0.854 RESID 47 (G): C 174.659 174.659 174.789 -0.130 RESID 47 (G): CA 46.979 46.979 46.037 0.942 RESID 47 (G): H 8.425 8.425 7.845 0.580 RESID 48 (L): N 120.699 120.699 119.448 1.251 RESID 48 (L): HA 4.300 4.300 4.410 -0.110 RESID 48 (L): C 179.482 179.482 178.053 1.429 RESID 48 (L): CA 57.445 57.445 56.209 1.236 RESID 48 (L): CB 41.566 41.566 41.788 -0.222 RESID 48 (L): H 7.956 7.956 7.762 0.194 RESID 49 (V): N 120.101 120.101 118.550 1.551 RESID 49 (V): HA 3.879 3.879 3.990 -0.111 RESID 49 (V): C 177.535 177.535 177.840 -0.305 RESID 49 (V): CA 65.862 65.862 65.349 0.513 RESID 49 (V): CB 31.779 31.779 31.857 -0.078 RESID 49 (V): H 7.919 7.919 7.512 0.407 RESID 50 (L): N 119.268 119.268 116.262 3.006 RESID 50 (L): HA 4.043 4.043 4.416 -0.373 RESID 50 (L): CA 57.845 57.845 56.830 1.015 RESID 50 (L): CB 41.877 41.877 40.678 1.198 RESID 50 (L): H 7.731 7.731 7.487 0.244 RESID 51 (W): N 118.033 118.033 120.418 -2.385 RESID 51 (W): HA 4.592 4.592 4.729 -0.137 RESID 51 (W): C 177.302 177.302 176.397 0.905 RESID 51 (W): CA 59.789 59.789 58.952 0.837 RESID 51 (W): CB 30.207 30.207 29.949 0.258 RESID 51 (W): H 8.070 8.070 7.275 0.795 RESID 52 (T): N 113.014 113.014 114.161 -1.147 RESID 52 (T): HA 3.746 3.746 4.427 -0.681 RESID 52 (T): C 176.361 176.361 174.136 2.225 RESID 52 (T): CA 66.443 66.443 62.382 4.061 RESID 52 (T): CB 69.017 69.017 68.158 0.859 RESID 52 (T): H 8.101 8.101 7.787 0.314 RESID 53 (V): N 120.231 120.231 119.825 0.406 RESID 53 (V): HA 3.678 3.678 4.048 -0.370 RESID 53 (V): C 177.482 177.482 175.752 1.730 RESID 53 (V): CA 66.158 66.158 63.049 3.109 RESID 53 (V): CB 31.767 31.767 33.156 -1.389 RESID 53 (V): H 7.905 7.905 7.397 0.508 RESID 54 (F): N 118.609 118.609 116.049 2.560 RESID 54 (F): HA 4.233 4.233 4.775 -0.542 RESID 54 (F): CA 60.666 60.666 57.424 3.242 RESID 54 (F): CB 39.258 39.258 38.180 1.078 RESID 54 (F): H 8.025 8.025 7.599 0.426 RESID 55 (R): N 117.305 117.305 120.770 -3.465 RESID 55 (R): HA 3.808 3.808 4.178 -0.370 RESID 55 (R): CA 57.710 57.710 57.292 0.418 RESID 55 (R): CB 29.663 29.663 31.206 -1.544 RESID 55 (R): H 8.025 8.025 7.503 0.522 RESID 56 (K): N 118.321 118.321 120.176 -1.855 RESID 56 (K): HA 4.170 4.170 4.102 0.068 RESID 56 (K): CA 57.440 57.440 58.307 -0.867 RESID 56 (K): CB 32.929 32.929 32.263 0.666 RESID 56 (K): H 7.717 7.717 8.304 -0.587 RESID 57 (K): N 118.349 118.349 117.985 0.364 RESID 57 (K): HA 4.289 4.289 4.096 0.193 RESID 57 (K): C 176.891 176.891 176.636 0.255 RESID 57 (K): CA 56.373 56.373 56.626 -0.253 RESID 57 (K): CB 32.864 32.864 32.622 0.242 RESID 57 (K): H 7.872 7.872 8.092 -0.220 RESID 58 (G): N 107.442 107.442 105.937 1.505 RESID 58 (G): C 173.263 173.263 174.849 -1.586 RESID 58 (G): CA 45.557 45.557 44.308 1.249 RESID 58 (G): H 8.060 8.060 7.480 0.580 RESID 59 (H): N 116.928 116.928 122.999 -6.071 RESID 59 (H): HA 4.668 4.668 4.325 0.343 RESID 59 (H): C 173.935 173.935 174.827 -0.892 RESID 59 (H): CA 55.085 55.085 57.773 -2.688 RESID 59 (H): CB 29.223 29.223 29.468 -0.245 RESID 59 (H): H 8.076 8.076 8.797 -0.721 RESID 60 (H): N 119.187 119.187 117.804 1.383 RESID 60 (H): HA 4.671 4.671 4.141 0.530 RESID 60 (H): C 173.926 173.926 175.484 -1.558 RESID 60 (H): CA 55.429 55.429 56.551 -1.122 RESID 60 (H): CB 29.157 29.157 30.026 -0.869 RESID 60 (H): H 8.547 8.547 7.326 1.221 RESID 61 (H): N 120.017 120.017 116.288 3.729 RESID 61 (H): HA 4.667 4.667 4.150 0.517 RESID 61 (H): C 173.994 173.994 174.100 -0.106 RESID 61 (H): CA 55.433 55.433 56.312 -0.879 RESID 61 (H): CB 29.201 29.201 28.230 0.972 RESID 61 (H): H 8.662 8.662 7.906 0.756 RESID 62 (H): N 120.463 120.463 118.141 2.322 RESID 62 (H): HA 4.657 4.657 4.238 0.419 RESID 62 (H): C 173.939 173.939 174.625 -0.686 RESID 62 (H): CA 55.376 55.376 56.249 -0.873 RESID 62 (H): CB 29.291 29.291 29.401 -0.110 RESID 62 (H): H 8.729 8.729 7.893 0.836 RESID 63 (H): N 120.370 120.370 115.526 4.844 RESID 63 (H): HA 4.658 4.658 4.568 0.090 RESID 63 (H): C 173.564 173.564 175.334 -1.770 RESID 63 (H): CA 55.608 55.608 55.051 0.557 RESID 63 (H): CB 29.365 29.365 30.199 -0.834 RESID 63 (H): H 8.619 8.619 7.699 0.920 N HA C CA CB H RESID 3 (E): 8.729 0.321 0.715 -0.199 1.742 0.072 RESID 4 (G): 4.281 ----- -0.583 -0.358 ----- 0.863 RESID 5 (G): -0.501 ----- -0.677 0.448 ----- -0.516 RESID 6 (D): -0.945 -0.058 -0.883 -0.289 -1.124 -0.387 RESID 7 (F): 0.195 -0.374 1.654 0.786 -1.089 0.192 RESID 8 (D): 1.545 -0.250 0.688 0.194 -0.979 -0.056 RESID 9 (N): 1.636 -0.138 -0.031 -0.692 -1.561 -0.427 RESID 10 (Y): 2.022 0.186 0.803 -0.716 0.905 -0.609 RESID 11 (Y): 2.573 0.017 0.436 0.531 0.431 0.525 RESID 12 (G): -2.381 ----- 0.029 -0.056 ----- -0.821 RESID 13 (A): 1.288 -0.013 2.633 0.632 -0.598 0.180 RESID 14 (D): -0.377 0.160 0.825 0.361 -0.165 0.273 RESID 15 (N): -0.832 0.206 -1.162 -0.033 2.043 -0.594 RESID 16 (Q): 1.787 0.251 0.141 -1.424 0.994 -0.210 RESID 17 (S): 1.699 -0.045 0.764 1.010 0.388 0.401 RESID 18 (E): -1.965 0.167 -0.700 -1.246 0.423 0.529 RESID 19 (C): -2.415 -0.362 -0.526 1.012 -0.774 0.062 RESID 20 (E): 2.455 -0.137 0.538 -0.416 1.463 -0.437 RESID 21 (Y): -0.169 -0.162 -0.171 -1.383 -3.423 -0.375 RESID 22 (T): 3.779 -0.438 -0.319 0.141 -0.810 -0.012 RESID 23 (D): 0.218 -0.145 0.398 -0.402 -2.200 0.088 RESID 24 (W): 4.279 -0.265 1.260 0.385 -0.570 0.270 RESID 25 (K): 4.450 0.115 0.916 1.845 1.075 0.575 RESID 26 (S): 0.442 -0.000 0.213 0.437 0.291 0.199 RESID 27 (S): -0.621 -0.220 1.192 1.073 0.537 -0.115 RESID 28 (G): 3.642 ----- 1.486 1.101 ----- 0.669 RESID 29 (A): -0.329 -0.283 1.316 0.205 -0.610 0.221 RESID 30 (L): -0.667 -0.180 ----- 0.760 -0.040 0.006 RESID 31 (I): -2.811 -0.306 ----- 2.437 -0.928 -0.180 RESID 32 (P): ----- -0.310 2.900 2.837 0.971 ----- RESID 33 (A): -2.320 -0.332 1.959 2.968 -1.705 -0.518 RESID 34 (I): 3.911 -0.593 1.001 2.985 -2.259 0.668 RESID 35 (Y): -1.255 -0.320 0.916 0.550 -0.271 0.431 RESID 36 (M): -0.838 -0.281 0.439 1.076 0.004 0.041 RESID 37 (L): 0.701 0.091 0.200 0.891 0.763 -0.114 RESID 38 (V): 0.459 -0.256 0.908 1.368 -0.369 0.733 RESID 39 (F): 0.672 0.067 2.304 -0.488 -0.271 0.570 RESID 40 (L): 3.309 -0.522 3.752 3.525 0.752 0.890 RESID 41 (L): -1.017 -0.491 1.432 1.239 -2.715 0.116 RESID 42 (G): -1.234 ----- 0.640 -0.137 ----- 0.398 RESID 43 (T): -0.830 -0.046 0.289 1.473 0.023 0.224 RESID 44 (T): -1.464 0.397 0.352 -0.183 2.481 -0.500 RESID 45 (G): 1.339 ----- 1.271 1.644 ----- 0.003 RESID 46 (N): 1.113 -0.260 0.096 0.813 -1.742 -0.352 RESID 47 (G): -0.854 ----- -0.130 0.942 ----- 0.580 RESID 48 (L): 1.251 -0.110 1.429 1.236 -0.222 0.194 RESID 49 (V): 1.551 -0.111 -0.305 0.513 -0.078 0.407 RESID 50 (L): 3.006 -0.373 ----- 1.015 1.198 0.244 RESID 51 (W): -2.385 -0.137 0.905 0.837 0.258 0.795 RESID 52 (T): -1.147 -0.681 2.225 4.061 0.859 0.314 RESID 53 (V): 0.406 -0.370 1.730 3.109 -1.389 0.508 RESID 54 (F): 2.560 -0.542 ----- 3.242 1.078 0.426 RESID 55 (R): -3.465 -0.370 ----- 0.418 -1.544 0.522 RESID 56 (K): -1.855 0.068 ----- -0.867 0.666 -0.587 RESID 57 (K): 0.364 0.193 0.255 -0.253 0.242 -0.220 RESID 58 (G): 1.505 ----- -1.586 1.249 ----- 0.580 RESID 59 (H): -6.071 0.343 -0.892 -2.688 -0.245 -0.721 RESID 60 (H): 1.383 0.530 -1.558 -1.122 -0.869 1.221 RESID 61 (H): 3.729 0.517 -0.106 -0.879 0.972 0.756 RESID 62 (H): 2.322 0.419 -0.686 -0.873 -0.110 0.836 RESID 63 (H): 4.844 0.090 -1.770 0.557 -0.834 0.920 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 61 Average Difference: -0.735 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 65 Average Difference: 0.066 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 56 Average Difference: -0.523 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 62 Average Difference: -0.580 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 54 Average Difference: 0.149 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 61 Average Difference: -0.163 +/- 0.474 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 122.693 0.852 RESID 2 (E): HA 4.386 4.386 4.309 0.077 RESID 2 (E): C 175.742 175.742 177.308 -1.566 RESID 2 (E): CA 56.363 56.363 56.423 -0.060 RESID 2 (E): CB 29.755 29.755 29.670 0.085 RESID 2 (E): H 8.765 8.765 8.652 0.113 RESID 3 (E): N 122.227 122.227 123.803 -1.576 RESID 3 (E): HA 4.333 4.333 4.060 0.273 RESID 3 (E): C 176.636 176.636 177.348 -0.712 RESID 3 (E): CA 56.488 56.488 57.955 -1.467 RESID 3 (E): CB 29.757 29.757 29.918 -0.161 RESID 3 (E): H 8.550 8.550 8.873 -0.323 RESID 4 (G): N 110.108 110.108 105.958 4.150 RESID 4 (G): C 174.548 174.548 173.996 0.552 RESID 4 (G): CA 45.475 45.475 44.637 0.838 RESID 4 (G): H 8.453 8.453 8.160 0.293 RESID 5 (G): N 108.466 108.466 108.992 -0.526 RESID 5 (G): C 173.790 173.790 173.514 0.276 RESID 5 (G): CA 45.364 45.364 45.158 0.206 RESID 5 (G): H 8.168 8.168 7.951 0.217 RESID 6 (D): N 119.764 119.764 119.281 0.483 RESID 6 (D): HA 4.583 4.583 4.491 0.092 RESID 6 (D): C 175.811 175.811 175.646 0.165 RESID 6 (D): CA 53.992 53.992 54.601 -0.609 RESID 6 (D): CB 40.257 40.257 40.381 -0.124 RESID 6 (D): H 8.187 8.187 8.221 -0.034 RESID 7 (F): N 119.941 119.941 116.301 3.640 RESID 7 (F): HA 4.566 4.566 3.809 0.757 RESID 7 (F): C 175.636 175.636 173.825 1.811 RESID 7 (F): CA 58.071 58.071 58.983 -0.912 RESID 7 (F): CB 39.319 39.319 38.430 0.889 RESID 7 (F): H 8.103 8.103 7.960 0.143 RESID 8 (D): N 120.418 120.418 120.509 -0.091 RESID 8 (D): HA 4.537 4.537 4.733 -0.196 RESID 8 (D): C 175.548 175.548 174.437 1.111 RESID 8 (D): CA 54.373 54.373 54.298 0.075 RESID 8 (D): CB 40.386 40.386 41.872 -1.486 RESID 8 (D): H 8.177 8.177 7.866 0.311 RESID 9 (N): N 118.260 118.260 117.991 0.269 RESID 9 (N): HA 4.587 4.587 4.769 -0.182 RESID 9 (N): C 174.782 174.782 173.818 0.964 RESID 9 (N): CA 53.397 53.397 53.830 -0.433 RESID 9 (N): CB 38.762 38.762 39.259 -0.497 RESID 9 (N): H 8.057 8.057 7.681 0.376 RESID 10 (Y): N 120.145 120.145 119.951 0.194 RESID 10 (Y): HA 4.439 4.439 4.087 0.352 RESID 10 (Y): C 175.520 175.520 174.242 1.278 RESID 10 (Y): CA 58.369 58.369 59.484 -1.115 RESID 10 (Y): CB 38.749 38.749 37.888 0.861 RESID 10 (Y): H 7.951 7.951 8.659 -0.708 RESID 11 (Y): N 121.223 121.223 120.987 0.236 RESID 11 (Y): HA 4.499 4.499 4.406 0.093 RESID 11 (Y): C 175.974 175.974 176.346 -0.372 RESID 11 (Y): CA 58.073 58.073 57.328 0.745 RESID 11 (Y): CB 38.671 38.671 36.797 1.873 RESID 11 (Y): H 7.971 7.971 7.836 0.135 RESID 12 (G): N 109.861 109.861 114.678 -4.817 RESID 12 (G): C 173.775 173.775 173.643 0.132 RESID 12 (G): CA 45.380 45.380 44.805 0.575 RESID 12 (G): H 7.769 7.769 8.213 -0.444 RESID 13 (A): N 123.378 123.378 122.016 1.362 RESID 13 (A): HA 4.302 4.302 4.217 0.085 RESID 13 (A): C 177.509 177.509 175.552 1.957 RESID 13 (A): CA 52.627 52.627 51.643 0.984 RESID 13 (A): CB 19.444 19.444 19.584 -0.140 RESID 13 (A): H 7.975 7.975 7.757 0.218 RESID 14 (D): N 118.494 118.494 120.254 -1.760 RESID 14 (D): HA 4.634 4.634 4.619 0.015 RESID 14 (D): C 175.747 175.747 175.929 -0.182 RESID 14 (D): CA 54.002 54.002 54.947 -0.945 RESID 14 (D): CB 40.162 40.162 41.622 -1.460 RESID 14 (D): H 8.307 8.307 8.362 -0.055 RESID 15 (N): N 118.834 118.834 117.740 1.094 RESID 15 (N): HA 4.662 4.662 4.713 -0.051 RESID 15 (N): C 175.258 175.258 174.704 0.554 RESID 15 (N): CA 53.515 53.515 53.249 0.266 RESID 15 (N): CB 38.757 38.757 39.139 -0.382 RESID 15 (N): H 8.221 8.221 7.952 0.269 RESID 16 (Q): N 120.413 120.413 123.075 -2.662 RESID 16 (Q): HA 4.355 4.355 4.513 -0.158 RESID 16 (Q): C 176.096 176.096 176.195 -0.099 RESID 16 (Q): CA 56.240 56.240 57.363 -1.123 RESID 16 (Q): CB 29.370 29.370 29.367 0.003 RESID 16 (Q): H 8.295 8.295 8.720 -0.425 RESID 17 (S): N 116.692 116.692 112.171 4.521 RESID 17 (S): HA 4.428 4.428 4.637 -0.209 RESID 17 (S): C 174.523 174.523 172.997 1.526 RESID 17 (S): CA 58.683 58.683 58.667 0.016 RESID 17 (S): CB 63.794 63.794 63.296 0.498 RESID 17 (S): H 8.267 8.267 7.922 0.345 RESID 18 (E): N 122.142 122.142 121.069 1.073 RESID 18 (E): HA 4.363 4.363 4.830 -0.467 RESID 18 (E): C 175.937 175.937 175.448 0.489 RESID 18 (E): CA 56.305 56.305 56.265 0.040 RESID 18 (E): CB 29.506 29.506 33.665 -4.159 RESID 18 (E): H 8.330 8.330 9.527 -1.197 RESID 19 (C): N 120.077 120.077 117.247 2.830 RESID 19 (C): HA 4.432 4.432 4.115 0.317 RESID 19 (C): C 174.442 174.442 174.958 -0.516 RESID 19 (C): CA 58.613 58.613 60.905 -2.292 RESID 19 (C): CB 27.999 27.999 27.475 0.524 RESID 19 (C): H 8.276 8.276 8.936 -0.660 RESID 20 (E): N 123.369 123.369 117.494 5.875 RESID 20 (E): HA 4.303 4.303 4.392 -0.089 RESID 20 (E): C 175.858 175.858 175.697 0.161 RESID 20 (E): CA 56.457 56.457 57.062 -0.605 RESID 20 (E): CB 29.150 29.150 30.098 -0.948 RESID 20 (E): H 8.400 8.400 8.368 0.032 RESID 21 (Y): N 119.980 119.980 118.377 1.603 RESID 21 (Y): HA 4.544 4.544 4.879 -0.335 RESID 21 (Y): C 175.669 175.669 174.148 1.521 RESID 21 (Y): CA 58.103 58.103 58.164 -0.061 RESID 21 (Y): CB 38.677 38.677 39.629 -0.952 RESID 21 (Y): H 7.991 7.991 8.152 -0.161 RESID 22 (T): N 113.984 113.984 110.110 3.874 RESID 22 (T): HA 4.164 4.164 4.644 -0.480 RESID 22 (T): C 174.259 174.259 174.506 -0.247 RESID 22 (T): CA 62.381 62.381 61.684 0.697 RESID 22 (T): CB 69.551 69.551 69.310 0.241 RESID 22 (T): H 7.821 7.821 7.961 -0.140 RESID 23 (D): N 121.930 121.930 120.834 1.096 RESID 23 (D): HA 4.671 4.671 4.619 0.052 RESID 23 (D): C 176.164 176.164 176.182 -0.018 RESID 23 (D): CA 53.681 53.681 53.697 -0.016 RESID 23 (D): CB 39.606 39.606 40.916 -1.310 RESID 23 (D): H 8.106 8.106 8.342 -0.236 RESID 24 (W): N 121.947 121.947 120.312 1.635 RESID 24 (W): HA 4.482 4.482 4.574 -0.092 RESID 24 (W): C 176.496 176.496 175.658 0.838 RESID 24 (W): CA 58.238 58.238 58.827 -0.589 RESID 24 (W): CB 29.189 29.189 29.122 0.067 RESID 24 (W): H 7.991 7.991 8.274 -0.283 RESID 25 (K): N 119.673 119.673 116.064 3.609 RESID 25 (K): HA 3.989 3.989 4.047 -0.058 RESID 25 (K): C 176.770 176.770 176.299 0.471 RESID 25 (K): CA 57.467 57.467 54.672 2.795 RESID 25 (K): CB 31.953 31.953 31.870 0.083 RESID 25 (K): H 7.588 7.588 7.295 0.293 RESID 26 (S): N 114.157 114.157 116.187 -2.030 RESID 26 (S): HA 4.462 4.462 4.050 0.412 RESID 26 (S): C 175.126 175.126 173.870 1.256 RESID 26 (S): CA 58.673 58.673 59.591 -0.918 RESID 26 (S): CB 63.801 63.801 61.878 1.923 RESID 26 (S): H 7.823 7.823 8.030 -0.207 RESID 27 (S): N 117.353 117.353 115.976 1.377 RESID 27 (S): HA 4.288 4.288 4.494 -0.206 RESID 27 (S): C 175.598 175.598 173.511 2.087 RESID 27 (S): CA 60.216 60.216 58.406 1.810 RESID 27 (S): CB 63.684 63.684 64.058 -0.374 RESID 27 (S): H 8.178 8.178 8.493 -0.315 RESID 28 (G): N 110.249 110.249 108.288 1.961 RESID 28 (G): C 174.667 174.667 172.764 1.903 RESID 28 (G): CA 46.276 46.276 45.655 0.621 RESID 28 (G): H 8.359 8.359 8.197 0.162 RESID 29 (A): N 121.959 121.959 121.210 0.749 RESID 29 (A): HA 4.328 4.328 4.576 -0.248 RESID 29 (A): C 177.873 177.873 176.234 1.639 RESID 29 (A): CA 53.261 53.261 52.428 0.833 RESID 29 (A): CB 19.637 19.637 19.341 0.296 RESID 29 (A): H 7.931 7.931 7.921 0.010 RESID 30 (L): N 117.460 117.460 113.775 3.685 RESID 30 (L): HA 4.208 4.208 4.712 -0.504 RESID 30 (L): CA 57.392 57.392 55.312 2.080 RESID 30 (L): CB 42.605 42.605 42.334 0.271 RESID 30 (L): H 7.924 7.924 7.738 0.186 RESID 31 (I): N 117.379 117.379 120.985 -3.606 RESID 31 (I): HA 3.923 3.923 4.378 -0.455 RESID 31 (I): CA 66.011 66.011 63.795 2.216 RESID 31 (I): CB 35.223 35.223 36.578 -1.355 RESID 31 (I): H 8.100 8.100 8.025 0.075 RESID 32 (P): HA 4.318 4.318 4.629 -0.311 RESID 32 (P): C 178.706 178.706 177.942 0.764 RESID 32 (P): CA 66.031 66.031 64.651 1.380 RESID 32 (P): CB 31.267 31.267 31.108 0.159 RESID 33 (A): N 119.040 119.040 121.375 -2.335 RESID 33 (A): HA 4.195 4.195 4.230 -0.035 RESID 33 (A): C 179.052 179.052 177.627 1.425 RESID 33 (A): CA 55.393 55.393 54.107 1.286 RESID 33 (A): CB 18.531 18.531 18.038 0.493 RESID 33 (A): H 7.462 7.462 8.656 -1.194 RESID 34 (I): N 118.037 118.037 111.796 6.241 RESID 34 (I): HA 3.722 3.722 4.155 -0.433 RESID 34 (I): C 177.827 177.827 177.195 0.632 RESID 34 (I): CA 65.023 65.023 61.990 3.033 RESID 34 (I): CB 37.341 37.341 38.768 -1.427 RESID 34 (I): H 8.176 8.176 7.230 0.946 RESID 35 (Y): N 118.783 118.783 120.745 -1.962 RESID 35 (Y): HA 4.145 4.145 4.131 0.014 RESID 35 (Y): C 178.062 178.062 177.769 0.293 RESID 35 (Y): CA 61.548 61.548 62.906 -1.358 RESID 35 (Y): CB 37.742 37.742 38.295 -0.553 RESID 35 (Y): H 8.306 8.306 7.689 0.617 RESID 36 (M): N 118.068 118.068 118.381 -0.313 RESID 36 (M): HA 4.317 4.317 4.153 0.164 RESID 36 (M): C 178.183 178.183 178.432 -0.249 RESID 36 (M): CA 58.533 58.533 58.535 -0.002 RESID 36 (M): CB 32.288 32.288 31.631 0.657 RESID 36 (M): H 8.090 8.090 7.795 0.295 RESID 37 (L): N 120.316 120.316 116.701 3.615 RESID 37 (L): HA 4.115 4.115 4.094 0.021 RESID 37 (L): C 178.353 178.353 178.283 0.070 RESID 37 (L): CA 58.330 58.330 57.667 0.663 RESID 37 (L): CB 41.914 41.914 41.082 0.832 RESID 37 (L): H 8.106 8.106 8.642 -0.536 RESID 38 (V): N 118.385 118.385 117.514 0.871 RESID 38 (V): HA 3.529 3.529 3.882 -0.353 RESID 38 (V): C 178.216 178.216 177.602 0.614 RESID 38 (V): CA 67.042 67.042 65.458 1.584 RESID 38 (V): CB 31.625 31.625 32.091 -0.466 RESID 38 (V): H 8.305 8.305 7.091 1.214 RESID 39 (F): N 120.216 120.216 120.901 -0.685 RESID 39 (F): HA 4.261 4.261 4.142 0.119 RESID 39 (F): C 178.597 178.597 176.221 2.376 RESID 39 (F): CA 61.320 61.320 62.599 -1.279 RESID 39 (F): CB 38.889 38.889 39.268 -0.379 RESID 39 (F): H 8.196 8.196 8.761 -0.565 RESID 40 (L): N 120.772 120.772 116.743 4.029 RESID 40 (L): HA 4.050 4.050 4.469 -0.419 RESID 40 (L): C 179.666 179.666 175.782 3.884 RESID 40 (L): CA 57.906 57.906 54.393 3.513 RESID 40 (L): CB 42.340 42.340 42.073 0.267 RESID 40 (L): H 8.452 8.452 7.579 0.873 RESID 41 (L): N 119.185 119.185 119.847 -0.662 RESID 41 (L): HA 4.099 4.099 4.514 -0.415 RESID 41 (L): C 178.878 178.878 176.674 2.204 RESID 41 (L): CA 57.386 57.386 56.432 0.954 RESID 41 (L): CB 41.855 41.855 43.167 -1.312 RESID 41 (L): H 8.435 8.435 8.198 0.237 RESID 42 (G): N 105.718 105.718 106.618 -0.900 RESID 42 (G): C 174.908 174.908 174.693 0.215 RESID 42 (G): CA 46.642 46.642 47.024 -0.382 RESID 42 (G): H 8.208 8.208 8.063 0.145 RESID 43 (T): N 111.959 111.959 112.541 -0.582 RESID 43 (T): HA 4.348 4.348 4.318 0.030 RESID 43 (T): C 175.665 175.665 174.812 0.853 RESID 43 (T): CA 63.097 63.097 62.205 0.892 RESID 43 (T): CB 69.867 69.867 69.180 0.687 RESID 43 (T): H 7.789 7.789 7.329 0.460 RESID 44 (T): N 113.271 113.271 116.956 -3.685 RESID 44 (T): HA 4.308 4.308 3.909 0.399 RESID 44 (T): C 175.754 175.754 176.771 -1.017 RESID 44 (T): CA 63.194 63.194 65.488 -2.294 RESID 44 (T): CB 70.171 70.171 67.618 2.553 RESID 44 (T): H 7.833 7.833 7.567 0.266 RESID 45 (G): N 109.879 109.879 110.759 -0.880 RESID 45 (G): C 175.221 175.221 176.446 -1.225 RESID 45 (G): CA 46.539 46.539 47.172 -0.632 RESID 45 (G): H 8.259 8.259 8.264 -0.005 RESID 46 (N): N 117.998 117.998 119.941 -1.943 RESID 46 (N): HA 4.612 4.612 4.569 0.043 RESID 46 (N): C 176.215 176.215 176.536 -0.321 RESID 46 (N): CA 54.840 54.840 54.703 0.137 RESID 46 (N): CB 38.566 38.566 38.182 0.384 RESID 46 (N): H 8.235 8.235 8.159 0.076 RESID 47 (G): N 106.990 106.990 105.290 1.700 RESID 47 (G): C 174.659 174.659 174.259 0.400 RESID 47 (G): CA 46.979 46.979 45.280 1.699 RESID 47 (G): H 8.425 8.425 8.082 0.343 RESID 48 (L): N 120.699 120.699 115.465 5.234 RESID 48 (L): HA 4.300 4.300 5.035 -0.735 RESID 48 (L): C 179.482 179.482 176.011 3.471 RESID 48 (L): CA 57.445 57.445 54.852 2.593 RESID 48 (L): CB 41.566 41.566 42.206 -0.639 RESID 48 (L): H 7.956 7.956 7.488 0.468 RESID 49 (V): N 120.101 120.101 118.427 1.674 RESID 49 (V): HA 3.879 3.879 4.147 -0.268 RESID 49 (V): C 177.535 177.535 176.590 0.945 RESID 49 (V): CA 65.862 65.862 63.851 2.011 RESID 49 (V): CB 31.779 31.779 33.768 -1.989 RESID 49 (V): H 7.919 7.919 7.725 0.194 RESID 50 (L): N 119.268 119.268 115.655 3.613 RESID 50 (L): HA 4.043 4.043 4.633 -0.590 RESID 50 (L): CA 57.845 57.845 56.621 1.224 RESID 50 (L): CB 41.877 41.877 42.678 -0.801 RESID 50 (L): H 7.731 7.731 8.021 -0.290 RESID 51 (W): N 118.033 118.033 122.739 -4.706 RESID 51 (W): HA 4.592 4.592 4.541 0.051 RESID 51 (W): C 177.302 177.302 177.168 0.134 RESID 51 (W): CA 59.789 59.789 59.368 0.421 RESID 51 (W): CB 30.207 30.207 29.192 1.015 RESID 51 (W): H 8.070 8.070 7.851 0.219 RESID 52 (T): N 113.014 113.014 115.285 -2.271 RESID 52 (T): HA 3.746 3.746 3.693 0.053 RESID 52 (T): C 176.361 176.361 175.797 0.564 RESID 52 (T): CA 66.443 66.443 66.080 0.363 RESID 52 (T): CB 69.017 69.017 68.478 0.539 RESID 52 (T): H 8.101 8.101 8.223 -0.122 RESID 53 (V): N 120.231 120.231 119.410 0.821 RESID 53 (V): HA 3.678 3.678 3.597 0.081 RESID 53 (V): C 177.482 177.482 177.819 -0.337 RESID 53 (V): CA 66.158 66.158 66.001 0.157 RESID 53 (V): CB 31.767 31.767 31.121 0.646 RESID 53 (V): H 7.905 7.905 7.478 0.427 RESID 54 (F): N 118.609 118.609 119.039 -0.430 RESID 54 (F): HA 4.233 4.233 4.279 -0.046 RESID 54 (F): CA 60.666 60.666 58.856 1.810 RESID 54 (F): CB 39.258 39.258 37.063 2.195 RESID 54 (F): H 8.025 8.025 7.626 0.399 RESID 55 (R): N 117.305 117.305 119.766 -2.461 RESID 55 (R): HA 3.808 3.808 4.025 -0.217 RESID 55 (R): CA 57.710 57.710 57.179 0.531 RESID 55 (R): CB 29.663 29.663 31.400 -1.737 RESID 55 (R): H 8.025 8.025 8.011 0.014 RESID 56 (K): N 118.321 118.321 120.338 -2.017 RESID 56 (K): HA 4.170 4.170 4.129 0.041 RESID 56 (K): CA 57.440 57.440 58.752 -1.312 RESID 56 (K): CB 32.929 32.929 31.654 1.275 RESID 56 (K): H 7.717 7.717 8.015 -0.298 RESID 57 (K): N 118.349 118.349 119.079 -0.730 RESID 57 (K): HA 4.289 4.289 3.992 0.297 RESID 57 (K): C 176.891 176.891 177.331 -0.440 RESID 57 (K): CA 56.373 56.373 57.967 -1.594 RESID 57 (K): CB 32.864 32.864 32.140 0.724 RESID 57 (K): H 7.872 7.872 7.752 0.120 RESID 58 (G): N 107.442 107.442 105.050 2.392 RESID 58 (G): C 173.263 173.263 173.800 -0.537 RESID 58 (G): CA 45.557 45.557 44.994 0.563 RESID 58 (G): H 8.060 8.060 7.683 0.377 RESID 59 (H): N 116.928 116.928 118.170 -1.242 RESID 59 (H): HA 4.668 4.668 4.009 0.659 RESID 59 (H): C 173.935 173.935 174.681 -0.746 RESID 59 (H): CA 55.085 55.085 60.088 -5.003 RESID 59 (H): CB 29.223 29.223 29.056 0.167 RESID 59 (H): H 8.076 8.076 7.701 0.375 RESID 60 (H): N 119.187 119.187 116.199 2.988 RESID 60 (H): HA 4.671 4.671 4.742 -0.071 RESID 60 (H): C 173.926 173.926 175.487 -1.561 RESID 60 (H): CA 55.429 55.429 56.571 -1.141 RESID 60 (H): CB 29.157 29.157 33.912 -4.755 RESID 60 (H): H 8.547 8.547 8.699 -0.152 RESID 61 (H): N 120.017 120.017 116.243 3.774 RESID 61 (H): HA 4.667 4.667 4.573 0.094 RESID 61 (H): C 173.994 173.994 174.397 -0.403 RESID 61 (H): CA 55.433 55.433 55.991 -0.558 RESID 61 (H): CB 29.201 29.201 31.611 -2.410 RESID 61 (H): H 8.662 8.662 8.486 0.176 RESID 62 (H): N 120.463 120.463 122.303 -1.840 RESID 62 (H): HA 4.657 4.657 4.709 -0.052 RESID 62 (H): C 173.939 173.939 175.204 -1.265 RESID 62 (H): CA 55.376 55.376 57.053 -1.677 RESID 62 (H): CB 29.291 29.291 29.853 -0.562 RESID 62 (H): H 8.729 8.729 9.124 -0.395 RESID 63 (H): N 120.370 120.370 118.849 1.521 RESID 63 (H): HA 4.658 4.658 4.260 0.398 RESID 63 (H): C 173.564 173.564 174.842 -1.278 RESID 63 (H): CA 55.608 55.608 55.957 -0.349 RESID 63 (H): CB 29.365 29.365 28.677 0.688 RESID 63 (H): H 8.619 8.619 8.794 -0.175 N HA C CA CB H RESID 3 (E): -1.576 0.273 -0.712 -1.467 -0.161 -0.323 RESID 4 (G): 4.150 ----- 0.552 0.838 ----- 0.293 RESID 5 (G): -0.526 ----- 0.276 0.206 ----- 0.217 RESID 6 (D): 0.483 0.092 0.165 -0.609 -0.124 -0.034 RESID 7 (F): 3.640 0.757 1.811 -0.912 0.889 0.143 RESID 8 (D): -0.091 -0.196 1.111 0.075 -1.486 0.311 RESID 9 (N): 0.269 -0.182 0.964 -0.433 -0.497 0.376 RESID 10 (Y): 0.194 0.352 1.278 -1.115 0.861 -0.708 RESID 11 (Y): 0.236 0.093 -0.372 0.745 1.873 0.135 RESID 12 (G): -4.817 ----- 0.132 0.575 ----- -0.444 RESID 13 (A): 1.362 0.085 1.957 0.984 -0.140 0.218 RESID 14 (D): -1.760 0.015 -0.182 -0.945 -1.460 -0.055 RESID 15 (N): 1.094 -0.051 0.554 0.266 -0.382 0.269 RESID 16 (Q): -2.662 -0.158 -0.099 -1.123 0.003 -0.425 RESID 17 (S): 4.521 -0.209 1.526 0.016 0.498 0.345 RESID 18 (E): 1.073 -0.467 0.489 0.040 -4.159 -1.197 RESID 19 (C): 2.830 0.317 -0.516 -2.292 0.524 -0.660 RESID 20 (E): 5.875 -0.089 0.161 -0.605 -0.948 0.032 RESID 21 (Y): 1.603 -0.335 1.521 -0.061 -0.952 -0.161 RESID 22 (T): 3.874 -0.480 -0.247 0.697 0.241 -0.140 RESID 23 (D): 1.096 0.052 -0.018 -0.016 -1.310 -0.236 RESID 24 (W): 1.635 -0.092 0.838 -0.589 0.067 -0.283 RESID 25 (K): 3.609 -0.058 0.471 2.795 0.083 0.293 RESID 26 (S): -2.030 0.412 1.256 -0.918 1.923 -0.207 RESID 27 (S): 1.377 -0.206 2.087 1.810 -0.374 -0.315 RESID 28 (G): 1.961 ----- 1.903 0.621 ----- 0.162 RESID 29 (A): 0.749 -0.248 1.639 0.833 0.296 0.010 RESID 30 (L): 3.685 -0.504 ----- 2.080 0.271 0.186 RESID 31 (I): -3.606 -0.455 ----- 2.216 -1.355 0.075 RESID 32 (P): ----- -0.311 0.764 1.380 0.159 ----- RESID 33 (A): -2.335 -0.035 1.425 1.286 0.493 -1.194 RESID 34 (I): 6.241 -0.433 0.632 3.033 -1.427 0.946 RESID 35 (Y): -1.962 0.014 0.293 -1.358 -0.553 0.617 RESID 36 (M): -0.313 0.164 -0.249 -0.002 0.657 0.295 RESID 37 (L): 3.615 0.021 0.070 0.663 0.832 -0.536 RESID 38 (V): 0.871 -0.353 0.614 1.584 -0.466 1.214 RESID 39 (F): -0.685 0.119 2.376 -1.279 -0.379 -0.565 RESID 40 (L): 4.029 -0.419 3.884 3.513 0.267 0.873 RESID 41 (L): -0.662 -0.415 2.204 0.954 -1.312 0.237 RESID 42 (G): -0.900 ----- 0.215 -0.382 ----- 0.145 RESID 43 (T): -0.582 0.030 0.853 0.892 0.687 0.460 RESID 44 (T): -3.685 0.399 -1.017 -2.294 2.553 0.266 RESID 45 (G): -0.880 ----- -1.225 -0.632 ----- -0.005 RESID 46 (N): -1.943 0.043 -0.321 0.137 0.384 0.076 RESID 47 (G): 1.700 ----- 0.400 1.699 ----- 0.343 RESID 48 (L): 5.234 -0.735 3.471 2.593 -0.639 0.468 RESID 49 (V): 1.674 -0.268 0.945 2.011 -1.989 0.194 RESID 50 (L): 3.613 -0.590 ----- 1.224 -0.801 -0.290 RESID 51 (W): -4.706 0.051 0.134 0.421 1.015 0.219 RESID 52 (T): -2.271 0.053 0.564 0.363 0.539 -0.122 RESID 53 (V): 0.821 0.081 -0.337 0.157 0.646 0.427 RESID 54 (F): -0.430 -0.046 ----- 1.810 2.195 0.399 RESID 55 (R): -2.461 -0.217 ----- 0.531 -1.737 0.014 RESID 56 (K): -2.017 0.041 ----- -1.312 1.275 -0.298 RESID 57 (K): -0.730 0.297 -0.440 -1.594 0.724 0.120 RESID 58 (G): 2.392 ----- -0.537 0.563 ----- 0.377 RESID 59 (H): -1.242 0.659 -0.746 -5.003 0.167 0.375 RESID 60 (H): 2.988 -0.071 -1.561 -1.141 -4.755 -0.152 RESID 61 (H): 3.774 0.094 -0.403 -0.558 -2.410 0.176 RESID 62 (H): -1.840 -0.052 -1.265 -1.677 -0.562 -0.395 RESID 63 (H): 1.521 0.398 -1.278 -0.349 0.688 -0.175 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 61 Average Difference: -0.622 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 65 Average Difference: 0.020 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 56 Average Difference: -0.472 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 62 Average Difference: -0.176 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 54 Average Difference: 0.176 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 61 Average Difference: -0.041 +/- 0.436 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 119.784 3.761 RESID 2 (E): HA 4.386 4.386 4.538 -0.152 RESID 2 (E): C 175.742 175.742 175.585 0.157 RESID 2 (E): CA 56.363 56.363 56.606 -0.243 RESID 2 (E): CB 29.755 29.755 32.266 -2.511 RESID 2 (E): H 8.765 8.765 8.732 0.033 RESID 3 (E): N 122.227 122.227 120.065 2.162 RESID 3 (E): HA 4.333 4.333 4.518 -0.185 RESID 3 (E): C 176.636 176.636 175.333 1.303 RESID 3 (E): CA 56.488 56.488 56.125 0.363 RESID 3 (E): CB 29.757 29.757 31.132 -1.375 RESID 3 (E): H 8.550 8.550 8.118 0.432 RESID 4 (G): N 110.108 110.108 109.621 0.487 RESID 4 (G): C 174.548 174.548 173.964 0.584 RESID 4 (G): CA 45.475 45.475 45.525 -0.050 RESID 4 (G): H 8.453 8.453 8.353 0.100 RESID 5 (G): N 108.466 108.466 109.017 -0.551 RESID 5 (G): C 173.790 173.790 173.732 0.058 RESID 5 (G): CA 45.364 45.364 45.130 0.234 RESID 5 (G): H 8.168 8.168 8.540 -0.372 RESID 6 (D): N 119.764 119.764 120.425 -0.661 RESID 6 (D): HA 4.583 4.583 4.523 0.060 RESID 6 (D): C 175.811 175.811 174.533 1.278 RESID 6 (D): CA 53.992 53.992 53.950 0.042 RESID 6 (D): CB 40.257 40.257 41.147 -0.890 RESID 6 (D): H 8.187 8.187 8.253 -0.066 RESID 7 (F): N 119.941 119.941 119.525 0.416 RESID 7 (F): HA 4.566 4.566 4.818 -0.252 RESID 7 (F): C 175.636 175.636 173.555 2.081 RESID 7 (F): CA 58.071 58.071 57.441 0.630 RESID 7 (F): CB 39.319 39.319 40.065 -0.746 RESID 7 (F): H 8.103 8.103 7.610 0.493 RESID 8 (D): N 120.418 120.418 121.487 -1.069 RESID 8 (D): HA 4.537 4.537 4.584 -0.047 RESID 8 (D): C 175.548 175.548 174.554 0.994 RESID 8 (D): CA 54.373 54.373 54.325 0.048 RESID 8 (D): CB 40.386 40.386 40.684 -0.298 RESID 8 (D): H 8.177 8.177 8.233 -0.056 RESID 9 (N): N 118.260 118.260 117.387 0.873 RESID 9 (N): HA 4.587 4.587 4.641 -0.054 RESID 9 (N): C 174.782 174.782 175.530 -0.748 RESID 9 (N): CA 53.397 53.397 52.916 0.481 RESID 9 (N): CB 38.762 38.762 38.508 0.254 RESID 9 (N): H 8.057 8.057 8.220 -0.164 RESID 10 (Y): N 120.145 120.145 118.025 2.120 RESID 10 (Y): HA 4.439 4.439 4.502 -0.063 RESID 10 (Y): C 175.520 175.520 176.292 -0.772 RESID 10 (Y): CA 58.369 58.369 57.669 0.700 RESID 10 (Y): CB 38.749 38.749 38.211 0.538 RESID 10 (Y): H 7.951 7.951 7.780 0.171 RESID 11 (Y): N 121.223 121.223 120.545 0.678 RESID 11 (Y): HA 4.499 4.499 4.397 0.102 RESID 11 (Y): C 175.974 175.974 175.717 0.257 RESID 11 (Y): CA 58.073 58.073 59.318 -1.245 RESID 11 (Y): CB 38.671 38.671 36.282 2.389 RESID 11 (Y): H 7.971 7.971 8.408 -0.437 RESID 12 (G): N 109.861 109.861 110.174 -0.313 RESID 12 (G): C 173.775 173.775 172.977 0.798 RESID 12 (G): CA 45.380 45.380 46.356 -0.976 RESID 12 (G): H 7.769 7.769 8.482 -0.713 RESID 13 (A): N 123.378 123.378 124.173 -0.795 RESID 13 (A): HA 4.302 4.302 4.474 -0.172 RESID 13 (A): C 177.509 177.509 176.416 1.093 RESID 13 (A): CA 52.627 52.627 52.522 0.105 RESID 13 (A): CB 19.444 19.444 18.497 0.947 RESID 13 (A): H 7.975 7.975 7.903 0.072 RESID 14 (D): N 118.494 118.494 120.199 -1.705 RESID 14 (D): HA 4.634 4.634 4.547 0.087 RESID 14 (D): C 175.747 175.747 176.492 -0.745 RESID 14 (D): CA 54.002 54.002 54.776 -0.774 RESID 14 (D): CB 40.162 40.162 41.552 -1.390 RESID 14 (D): H 8.307 8.307 8.967 -0.660 RESID 15 (N): N 118.834 118.834 117.351 1.483 RESID 15 (N): HA 4.662 4.662 4.801 -0.139 RESID 15 (N): C 175.258 175.258 174.172 1.086 RESID 15 (N): CA 53.515 53.515 54.162 -0.647 RESID 15 (N): CB 38.757 38.757 39.201 -0.444 RESID 15 (N): H 8.221 8.221 8.026 0.195 RESID 16 (Q): N 120.413 120.413 123.026 -2.613 RESID 16 (Q): HA 4.355 4.355 4.339 0.016 RESID 16 (Q): C 176.096 176.096 175.372 0.724 RESID 16 (Q): CA 56.240 56.240 55.925 0.316 RESID 16 (Q): CB 29.370 29.370 28.854 0.516 RESID 16 (Q): H 8.295 8.295 8.570 -0.275 RESID 17 (S): N 116.692 116.692 111.730 4.962 RESID 17 (S): HA 4.428 4.428 4.117 0.311 RESID 17 (S): C 174.523 174.523 173.676 0.847 RESID 17 (S): CA 58.683 58.683 58.548 0.135 RESID 17 (S): CB 63.794 63.794 62.778 1.016 RESID 17 (S): H 8.267 8.267 7.964 0.303 RESID 18 (E): N 122.142 122.142 120.594 1.548 RESID 18 (E): HA 4.363 4.363 4.382 -0.019 RESID 18 (E): C 175.937 175.937 177.305 -1.368 RESID 18 (E): CA 56.305 56.305 57.554 -1.249 RESID 18 (E): CB 29.506 29.506 30.601 -1.095 RESID 18 (E): H 8.330 8.330 8.408 -0.078 RESID 19 (C): N 120.077 120.077 117.442 2.635 RESID 19 (C): HA 4.432 4.432 4.552 -0.120 RESID 19 (C): C 174.442 174.442 174.943 -0.501 RESID 19 (C): CA 58.613 58.613 60.043 -1.430 RESID 19 (C): CB 27.999 27.999 25.989 2.010 RESID 19 (C): H 8.276 8.276 9.151 -0.875 RESID 20 (E): N 123.369 123.369 122.024 1.345 RESID 20 (E): HA 4.303 4.303 3.806 0.497 RESID 20 (E): C 175.858 175.858 174.219 1.639 RESID 20 (E): CA 56.457 56.457 56.390 0.067 RESID 20 (E): CB 29.150 29.150 28.002 1.149 RESID 20 (E): H 8.400 8.400 7.569 0.831 RESID 21 (Y): N 119.980 119.980 119.882 0.098 RESID 21 (Y): HA 4.544 4.544 4.723 -0.179 RESID 21 (Y): C 175.669 175.669 176.037 -0.368 RESID 21 (Y): CA 58.103 58.103 59.076 -0.973 RESID 21 (Y): CB 38.677 38.677 40.931 -2.254 RESID 21 (Y): H 7.991 7.991 8.110 -0.119 RESID 22 (T): N 113.984 113.984 113.154 0.830 RESID 22 (T): HA 4.164 4.164 4.699 -0.535 RESID 22 (T): C 174.259 174.259 173.444 0.815 RESID 22 (T): CA 62.381 62.381 62.371 0.010 RESID 22 (T): CB 69.551 69.551 69.448 0.103 RESID 22 (T): H 7.821 7.821 8.326 -0.505 RESID 23 (D): N 121.930 121.930 119.692 2.238 RESID 23 (D): HA 4.671 4.671 4.879 -0.208 RESID 23 (D): C 176.164 176.164 175.810 0.354 RESID 23 (D): CA 53.681 53.681 54.064 -0.383 RESID 23 (D): CB 39.606 39.606 41.839 -2.233 RESID 23 (D): H 8.106 8.106 8.016 0.090 RESID 24 (W): N 121.947 121.947 119.576 2.371 RESID 24 (W): HA 4.482 4.482 4.910 -0.428 RESID 24 (W): C 176.496 176.496 175.646 0.850 RESID 24 (W): CA 58.238 58.238 56.508 1.730 RESID 24 (W): CB 29.189 29.189 29.574 -0.385 RESID 24 (W): H 7.991 7.991 8.392 -0.401 RESID 25 (K): N 119.673 119.673 116.555 3.118 RESID 25 (K): HA 3.989 3.989 4.128 -0.139 RESID 25 (K): C 176.770 176.770 175.390 1.380 RESID 25 (K): CA 57.467 57.467 55.698 1.769 RESID 25 (K): CB 31.953 31.953 31.639 0.314 RESID 25 (K): H 7.588 7.588 7.541 0.047 RESID 26 (S): N 114.157 114.157 115.056 -0.899 RESID 26 (S): HA 4.462 4.462 4.600 -0.138 RESID 26 (S): C 175.126 175.126 173.474 1.652 RESID 26 (S): CA 58.673 58.673 58.239 0.434 RESID 26 (S): CB 63.801 63.801 63.990 -0.189 RESID 26 (S): H 7.823 7.823 7.591 0.232 RESID 27 (S): N 117.353 117.353 115.894 1.459 RESID 27 (S): HA 4.288 4.288 4.169 0.119 RESID 27 (S): C 175.598 175.598 174.318 1.280 RESID 27 (S): CA 60.216 60.216 59.562 0.654 RESID 27 (S): CB 63.684 63.684 61.870 1.814 RESID 27 (S): H 8.178 8.178 8.655 -0.477 RESID 28 (G): N 110.249 110.249 104.954 5.295 RESID 28 (G): C 174.667 174.667 173.110 1.557 RESID 28 (G): CA 46.276 46.276 45.843 0.433 RESID 28 (G): H 8.359 8.359 7.559 0.800 RESID 29 (A): N 121.959 121.959 121.587 0.372 RESID 29 (A): HA 4.328 4.328 4.500 -0.172 RESID 29 (A): C 177.873 177.873 176.470 1.403 RESID 29 (A): CA 53.261 53.261 53.223 0.038 RESID 29 (A): CB 19.637 19.637 19.960 -0.323 RESID 29 (A): H 7.931 7.931 8.326 -0.395 RESID 30 (L): N 117.460 117.460 117.694 -0.234 RESID 30 (L): HA 4.208 4.208 4.400 -0.192 RESID 30 (L): CA 57.392 57.392 56.251 1.141 RESID 30 (L): CB 42.605 42.605 42.398 0.207 RESID 30 (L): H 7.924 7.924 7.850 0.074 RESID 31 (I): N 117.379 117.379 120.428 -3.049 RESID 31 (I): HA 3.923 3.923 4.130 -0.207 RESID 31 (I): CA 66.011 66.011 63.472 2.539 RESID 31 (I): CB 35.223 35.223 36.075 -0.852 RESID 31 (I): H 8.100 8.100 8.211 -0.111 RESID 32 (P): HA 4.318 4.318 4.607 -0.289 RESID 32 (P): C 178.706 178.706 175.792 2.914 RESID 32 (P): CA 66.031 66.031 63.210 2.821 RESID 32 (P): CB 31.267 31.267 30.265 1.002 RESID 33 (A): N 119.040 119.040 121.272 -2.232 RESID 33 (A): HA 4.195 4.195 4.510 -0.315 RESID 33 (A): C 179.052 179.052 177.276 1.776 RESID 33 (A): CA 55.393 55.393 52.607 2.786 RESID 33 (A): CB 18.531 18.531 20.409 -1.878 RESID 33 (A): H 7.462 7.462 7.922 -0.460 RESID 34 (I): N 118.037 118.037 113.185 4.852 RESID 34 (I): HA 3.722 3.722 4.354 -0.632 RESID 34 (I): C 177.827 177.827 176.388 1.439 RESID 34 (I): CA 65.023 65.023 62.014 3.010 RESID 34 (I): CB 37.341 37.341 40.105 -2.764 RESID 34 (I): H 8.176 8.176 7.461 0.715 RESID 35 (Y): N 118.783 118.783 120.559 -1.776 RESID 35 (Y): HA 4.145 4.145 4.733 -0.588 RESID 35 (Y): C 178.062 178.062 176.030 2.032 RESID 35 (Y): CA 61.548 61.548 59.597 1.951 RESID 35 (Y): CB 37.742 37.742 38.356 -0.614 RESID 35 (Y): H 8.306 8.306 7.957 0.349 RESID 36 (M): N 118.068 118.068 117.665 0.403 RESID 36 (M): HA 4.317 4.317 4.580 -0.263 RESID 36 (M): C 178.183 178.183 175.677 2.506 RESID 36 (M): CA 58.533 58.533 55.941 2.592 RESID 36 (M): CB 32.288 32.288 33.594 -1.306 RESID 36 (M): H 8.090 8.090 8.203 -0.113 RESID 37 (L): N 120.316 120.316 118.896 1.420 RESID 37 (L): HA 4.115 4.115 4.531 -0.416 RESID 37 (L): C 178.353 178.353 176.697 1.656 RESID 37 (L): CA 58.330 58.330 55.282 3.048 RESID 37 (L): CB 41.914 41.914 42.341 -0.427 RESID 37 (L): H 8.106 8.106 7.660 0.446 RESID 38 (V): N 118.385 118.385 116.302 2.083 RESID 38 (V): HA 3.529 3.529 4.153 -0.624 RESID 38 (V): C 178.216 178.216 177.220 0.996 RESID 38 (V): CA 67.042 67.042 63.435 3.607 RESID 38 (V): CB 31.625 31.625 32.765 -1.140 RESID 38 (V): H 8.305 8.305 7.237 1.068 RESID 39 (F): N 120.216 120.216 121.909 -1.693 RESID 39 (F): HA 4.261 4.261 4.141 0.120 RESID 39 (F): C 178.597 178.597 174.835 3.762 RESID 39 (F): CA 61.320 61.320 60.904 0.416 RESID 39 (F): CB 38.889 38.889 39.578 -0.689 RESID 39 (F): H 8.196 8.196 7.996 0.200 RESID 40 (L): N 120.772 120.772 111.671 9.101 RESID 40 (L): HA 4.050 4.050 4.542 -0.492 RESID 40 (L): C 179.666 179.666 175.305 4.361 RESID 40 (L): CA 57.906 57.906 54.225 3.681 RESID 40 (L): CB 42.340 42.340 40.935 1.405 RESID 40 (L): H 8.452 8.452 7.616 0.836 RESID 41 (L): N 119.185 119.185 119.288 -0.103 RESID 41 (L): HA 4.099 4.099 4.695 -0.596 RESID 41 (L): C 178.878 178.878 177.367 1.511 RESID 41 (L): CA 57.386 57.386 56.211 1.175 RESID 41 (L): CB 41.855 41.855 44.766 -2.910 RESID 41 (L): H 8.435 8.435 7.711 0.724 RESID 42 (G): N 105.718 105.718 106.647 -0.929 RESID 42 (G): C 174.908 174.908 174.253 0.655 RESID 42 (G): CA 46.642 46.642 45.559 1.083 RESID 42 (G): H 8.208 8.208 7.858 0.350 RESID 43 (T): N 111.959 111.959 113.488 -1.529 RESID 43 (T): HA 4.348 4.348 4.210 0.138 RESID 43 (T): C 175.665 175.665 175.532 0.133 RESID 43 (T): CA 63.097 63.097 63.425 -0.328 RESID 43 (T): CB 69.867 69.867 69.156 0.711 RESID 43 (T): H 7.789 7.789 7.516 0.273 RESID 44 (T): N 113.271 113.271 118.182 -4.911 RESID 44 (T): HA 4.308 4.308 4.022 0.286 RESID 44 (T): C 175.754 175.754 175.487 0.267 RESID 44 (T): CA 63.194 63.194 64.510 -1.316 RESID 44 (T): CB 70.171 70.171 68.750 1.421 RESID 44 (T): H 7.833 7.833 8.394 -0.561 RESID 45 (G): N 109.879 109.879 106.666 3.213 RESID 45 (G): C 175.221 175.221 173.659 1.562 RESID 45 (G): CA 46.539 46.539 45.161 1.378 RESID 45 (G): H 8.259 8.259 8.188 0.071 RESID 46 (N): N 117.998 117.998 116.608 1.390 RESID 46 (N): HA 4.612 4.612 4.928 -0.316 RESID 46 (N): C 176.215 176.215 175.169 1.046 RESID 46 (N): CA 54.840 54.840 52.735 2.105 RESID 46 (N): CB 38.566 38.566 39.105 -0.539 RESID 46 (N): H 8.235 8.235 8.269 -0.034 RESID 47 (G): N 106.990 106.990 107.227 -0.237 RESID 47 (G): C 174.659 174.659 174.499 0.160 RESID 47 (G): CA 46.979 46.979 45.219 1.760 RESID 47 (G): H 8.425 8.425 8.248 0.177 RESID 48 (L): N 120.699 120.699 116.679 4.020 RESID 48 (L): HA 4.300 4.300 5.075 -0.775 RESID 48 (L): C 179.482 179.482 176.084 3.398 RESID 48 (L): CA 57.445 57.445 55.368 2.077 RESID 48 (L): CB 41.566 41.566 42.908 -1.342 RESID 48 (L): H 7.956 7.956 7.541 0.415 RESID 49 (V): N 120.101 120.101 118.211 1.890 RESID 49 (V): HA 3.879 3.879 4.209 -0.330 RESID 49 (V): C 177.535 177.535 176.093 1.442 RESID 49 (V): CA 65.862 65.862 63.332 2.530 RESID 49 (V): CB 31.779 31.779 34.555 -2.776 RESID 49 (V): H 7.919 7.919 8.144 -0.225 RESID 50 (L): N 119.268 119.268 122.491 -3.223 RESID 50 (L): HA 4.043 4.043 4.656 -0.613 RESID 50 (L): CA 57.845 57.845 57.629 0.216 RESID 50 (L): CB 41.877 41.877 41.943 -0.066 RESID 50 (L): H 7.731 7.731 8.068 -0.337 RESID 51 (W): N 118.033 118.033 119.844 -1.811 RESID 51 (W): HA 4.592 4.592 4.766 -0.174 RESID 51 (W): C 177.302 177.302 176.476 0.826 RESID 51 (W): CA 59.789 59.789 60.126 -0.336 RESID 51 (W): CB 30.207 30.207 28.470 1.737 RESID 51 (W): H 8.070 8.070 8.564 -0.494 RESID 52 (T): N 113.014 113.014 113.081 -0.067 RESID 52 (T): HA 3.746 3.746 3.773 -0.027 RESID 52 (T): C 176.361 176.361 175.703 0.658 RESID 52 (T): CA 66.443 66.443 63.152 3.291 RESID 52 (T): CB 69.017 69.017 68.435 0.582 RESID 52 (T): H 8.101 8.101 7.960 0.141 RESID 53 (V): N 120.231 120.231 122.305 -2.074 RESID 53 (V): HA 3.678 3.678 3.787 -0.109 RESID 53 (V): C 177.482 177.482 176.837 0.645 RESID 53 (V): CA 66.158 66.158 66.388 -0.230 RESID 53 (V): CB 31.767 31.767 31.928 -0.161 RESID 53 (V): H 7.905 7.905 7.818 0.087 RESID 54 (F): N 118.609 118.609 116.322 2.287 RESID 54 (F): HA 4.233 4.233 4.432 -0.199 RESID 54 (F): CA 60.666 60.666 57.284 3.382 RESID 54 (F): CB 39.258 39.258 37.907 1.351 RESID 54 (F): H 8.025 8.025 7.836 0.189 RESID 55 (R): N 117.305 117.305 121.005 -3.700 RESID 55 (R): HA 3.808 3.808 3.720 0.088 RESID 55 (R): CA 57.710 57.710 56.531 1.179 RESID 55 (R): CB 29.663 29.663 30.999 -1.336 RESID 55 (R): H 8.025 8.025 7.124 0.901 RESID 56 (K): N 118.321 118.321 119.464 -1.143 RESID 56 (K): HA 4.170 4.170 4.022 0.148 RESID 56 (K): CA 57.440 57.440 58.734 -1.294 RESID 56 (K): CB 32.929 32.929 31.614 1.315 RESID 56 (K): H 7.717 7.717 7.868 -0.151 RESID 57 (K): N 118.349 118.349 117.344 1.005 RESID 57 (K): HA 4.289 4.289 4.123 0.166 RESID 57 (K): C 176.891 176.891 176.806 0.085 RESID 57 (K): CA 56.373 56.373 56.695 -0.322 RESID 57 (K): CB 32.864 32.864 32.940 -0.076 RESID 57 (K): H 7.872 7.872 7.542 0.330 RESID 58 (G): N 107.442 107.442 107.085 0.357 RESID 58 (G): C 173.263 173.263 175.160 -1.897 RESID 58 (G): CA 45.557 45.557 44.601 0.956 RESID 58 (G): H 8.060 8.060 7.999 0.061 RESID 59 (H): N 116.928 116.928 122.498 -5.570 RESID 59 (H): HA 4.668 4.668 3.971 0.697 RESID 59 (H): C 173.935 173.935 174.824 -0.889 RESID 59 (H): CA 55.085 55.085 58.653 -3.568 RESID 59 (H): CB 29.223 29.223 30.218 -0.995 RESID 59 (H): H 8.076 8.076 8.813 -0.737 RESID 60 (H): N 119.187 119.187 112.955 6.232 RESID 60 (H): HA 4.671 4.671 4.606 0.065 RESID 60 (H): C 173.926 173.926 173.702 0.224 RESID 60 (H): CA 55.429 55.429 54.771 0.658 RESID 60 (H): CB 29.157 29.157 30.893 -1.736 RESID 60 (H): H 8.547 8.547 7.718 0.829 RESID 61 (H): N 120.017 120.017 118.311 1.706 RESID 61 (H): HA 4.667 4.667 4.026 0.641 RESID 61 (H): C 173.994 173.994 172.687 1.307 RESID 61 (H): CA 55.433 55.433 56.531 -1.098 RESID 61 (H): CB 29.201 29.201 28.634 0.567 RESID 61 (H): H 8.662 8.662 7.671 0.991 RESID 62 (H): N 120.463 120.463 124.843 -4.380 RESID 62 (H): HA 4.657 4.657 4.493 0.164 RESID 62 (H): C 173.939 173.939 173.278 0.661 RESID 62 (H): CA 55.376 55.376 55.259 0.117 RESID 62 (H): CB 29.291 29.291 30.704 -1.413 RESID 62 (H): H 8.729 8.729 8.471 0.258 RESID 63 (H): N 120.370 120.370 124.200 -3.830 RESID 63 (H): HA 4.658 4.658 4.535 0.123 RESID 63 (H): C 173.564 173.564 175.396 -1.832 RESID 63 (H): CA 55.608 55.608 55.092 0.516 RESID 63 (H): CB 29.365 29.365 30.702 -1.337 RESID 63 (H): H 8.619 8.619 8.930 -0.311 N HA C CA CB H RESID 3 (E): 2.162 -0.185 1.303 0.363 -1.375 0.432 RESID 4 (G): 0.487 ----- 0.584 -0.050 ----- 0.100 RESID 5 (G): -0.551 ----- 0.058 0.234 ----- -0.372 RESID 6 (D): -0.661 0.060 1.278 0.042 -0.890 -0.066 RESID 7 (F): 0.416 -0.252 2.081 0.630 -0.746 0.493 RESID 8 (D): -1.069 -0.047 0.994 0.048 -0.298 -0.056 RESID 9 (N): 0.873 -0.054 -0.748 0.481 0.254 -0.164 RESID 10 (Y): 2.120 -0.063 -0.772 0.700 0.538 0.171 RESID 11 (Y): 0.678 0.102 0.257 -1.245 2.389 -0.437 RESID 12 (G): -0.313 ----- 0.798 -0.976 ----- -0.713 RESID 13 (A): -0.795 -0.172 1.093 0.105 0.947 0.072 RESID 14 (D): -1.705 0.087 -0.745 -0.774 -1.390 -0.660 RESID 15 (N): 1.483 -0.139 1.086 -0.647 -0.444 0.195 RESID 16 (Q): -2.613 0.016 0.724 0.316 0.516 -0.275 RESID 17 (S): 4.962 0.311 0.847 0.135 1.016 0.303 RESID 18 (E): 1.548 -0.019 -1.368 -1.249 -1.095 -0.078 RESID 19 (C): 2.635 -0.120 -0.501 -1.430 2.010 -0.875 RESID 20 (E): 1.345 0.497 1.639 0.067 1.149 0.831 RESID 21 (Y): 0.098 -0.179 -0.368 -0.973 -2.254 -0.119 RESID 22 (T): 0.830 -0.535 0.815 0.010 0.103 -0.505 RESID 23 (D): 2.238 -0.208 0.354 -0.383 -2.233 0.090 RESID 24 (W): 2.371 -0.428 0.850 1.730 -0.385 -0.401 RESID 25 (K): 3.118 -0.139 1.380 1.769 0.314 0.047 RESID 26 (S): -0.899 -0.138 1.652 0.434 -0.189 0.232 RESID 27 (S): 1.459 0.119 1.280 0.654 1.814 -0.477 RESID 28 (G): 5.295 ----- 1.557 0.433 ----- 0.800 RESID 29 (A): 0.372 -0.172 1.403 0.038 -0.323 -0.395 RESID 30 (L): -0.234 -0.192 ----- 1.141 0.207 0.074 RESID 31 (I): -3.049 -0.207 ----- 2.539 -0.852 -0.111 RESID 32 (P): ----- -0.289 2.914 2.821 1.002 ----- RESID 33 (A): -2.232 -0.315 1.776 2.786 -1.878 -0.460 RESID 34 (I): 4.852 -0.632 1.439 3.010 -2.764 0.715 RESID 35 (Y): -1.776 -0.588 2.032 1.951 -0.614 0.349 RESID 36 (M): 0.403 -0.263 2.506 2.592 -1.306 -0.113 RESID 37 (L): 1.420 -0.416 1.656 3.048 -0.427 0.446 RESID 38 (V): 2.083 -0.624 0.996 3.607 -1.140 1.068 RESID 39 (F): -1.693 0.120 3.762 0.416 -0.689 0.200 RESID 40 (L): 9.101 -0.492 4.361 3.681 1.405 0.836 RESID 41 (L): -0.103 -0.596 1.511 1.175 -2.910 0.724 RESID 42 (G): -0.929 ----- 0.655 1.083 ----- 0.350 RESID 43 (T): -1.529 0.138 0.133 -0.328 0.711 0.273 RESID 44 (T): -4.911 0.286 0.267 -1.316 1.421 -0.561 RESID 45 (G): 3.213 ----- 1.562 1.378 ----- 0.071 RESID 46 (N): 1.390 -0.316 1.046 2.105 -0.539 -0.034 RESID 47 (G): -0.237 ----- 0.160 1.760 ----- 0.177 RESID 48 (L): 4.020 -0.775 3.398 2.077 -1.342 0.415 RESID 49 (V): 1.890 -0.330 1.442 2.530 -2.776 -0.225 RESID 50 (L): -3.223 -0.613 ----- 0.216 -0.066 -0.337 RESID 51 (W): -1.811 -0.174 0.826 -0.336 1.737 -0.494 RESID 52 (T): -0.067 -0.027 0.658 3.291 0.582 0.141 RESID 53 (V): -2.074 -0.109 0.645 -0.230 -0.161 0.087 RESID 54 (F): 2.287 -0.199 ----- 3.382 1.351 0.189 RESID 55 (R): -3.700 0.088 ----- 1.179 -1.336 0.901 RESID 56 (K): -1.143 0.148 ----- -1.294 1.315 -0.151 RESID 57 (K): 1.005 0.166 0.085 -0.322 -0.076 0.330 RESID 58 (G): 0.357 ----- -1.897 0.956 ----- 0.061 RESID 59 (H): -5.570 0.697 -0.889 -3.568 -0.995 -0.737 RESID 60 (H): 6.232 0.065 0.224 0.658 -1.736 0.829 RESID 61 (H): 1.706 0.641 1.307 -1.098 0.567 0.991 RESID 62 (H): -4.380 0.164 0.661 0.117 -1.413 0.258 RESID 63 (H): -3.830 0.123 -1.832 0.516 -1.337 -0.311 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 61 Average Difference: -0.444 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 65 Average Difference: 0.116 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.492 ppm Count: 56 Average Difference: -0.877 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 62 Average Difference: -0.673 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 54 Average Difference: 0.317 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 61 Average Difference: -0.068 +/- 0.460 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.378 3.167 RESID 2 (E): HA 4.386 4.386 3.991 0.395 RESID 2 (E): C 175.742 175.742 175.889 -0.147 RESID 2 (E): CA 56.363 56.363 57.669 -1.306 RESID 2 (E): CB 29.755 29.755 29.304 0.451 RESID 2 (E): H 8.765 8.765 8.818 -0.053 RESID 3 (E): N 122.227 122.227 119.683 2.544 RESID 3 (E): HA 4.333 4.333 4.062 0.271 RESID 3 (E): C 176.636 176.636 175.620 1.016 RESID 3 (E): CA 56.488 56.488 57.062 -0.574 RESID 3 (E): CB 29.757 29.757 29.376 0.381 RESID 3 (E): H 8.550 8.550 8.262 0.288 RESID 4 (G): N 110.108 110.108 110.160 -0.052 RESID 4 (G): C 174.548 174.548 174.403 0.145 RESID 4 (G): CA 45.475 45.475 45.787 -0.312 RESID 4 (G): H 8.453 8.453 8.470 -0.017 RESID 5 (G): N 108.466 108.466 110.279 -1.813 RESID 5 (G): C 173.790 173.790 174.930 -1.140 RESID 5 (G): CA 45.364 45.364 46.405 -1.041 RESID 5 (G): H 8.168 8.168 8.564 -0.396 RESID 6 (D): N 119.764 119.764 120.425 -0.661 RESID 6 (D): HA 4.583 4.583 4.641 -0.058 RESID 6 (D): C 175.811 175.811 177.315 -1.504 RESID 6 (D): CA 53.992 53.992 54.540 -0.548 RESID 6 (D): CB 40.257 40.257 41.127 -0.870 RESID 6 (D): H 8.187 8.187 8.152 0.035 RESID 7 (F): N 119.941 119.941 116.933 3.008 RESID 7 (F): HA 4.566 4.566 4.214 0.352 RESID 7 (F): C 175.636 175.636 173.610 2.026 RESID 7 (F): CA 58.071 58.071 58.479 -0.408 RESID 7 (F): CB 39.319 39.319 37.861 1.458 RESID 7 (F): H 8.103 8.103 7.953 0.150 RESID 8 (D): N 120.418 120.418 117.292 3.126 RESID 8 (D): HA 4.537 4.537 4.782 -0.245 RESID 8 (D): C 175.548 175.548 175.436 0.112 RESID 8 (D): CA 54.373 54.373 53.164 1.208 RESID 8 (D): CB 40.386 40.386 40.398 -0.012 RESID 8 (D): H 8.177 8.177 8.333 -0.156 RESID 9 (N): N 118.260 118.260 118.501 -0.241 RESID 9 (N): HA 4.587 4.587 4.792 -0.205 RESID 9 (N): C 174.782 174.782 174.303 0.479 RESID 9 (N): CA 53.397 53.397 53.860 -0.463 RESID 9 (N): CB 38.762 38.762 40.593 -1.831 RESID 9 (N): H 8.057 8.057 7.702 0.355 RESID 10 (Y): N 120.145 120.145 121.709 -1.564 RESID 10 (Y): HA 4.439 4.439 4.087 0.352 RESID 10 (Y): C 175.520 175.520 173.832 1.688 RESID 10 (Y): CA 58.369 58.369 59.566 -1.197 RESID 10 (Y): CB 38.749 38.749 37.898 0.851 RESID 10 (Y): H 7.951 7.951 8.802 -0.851 RESID 11 (Y): N 121.223 121.223 119.442 1.781 RESID 11 (Y): HA 4.499 4.499 4.613 -0.114 RESID 11 (Y): C 175.974 175.974 174.899 1.075 RESID 11 (Y): CA 58.073 58.073 58.034 0.039 RESID 11 (Y): CB 38.671 38.671 39.633 -0.962 RESID 11 (Y): H 7.971 7.971 7.854 0.117 RESID 12 (G): N 109.861 109.861 110.868 -1.007 RESID 12 (G): C 173.775 173.775 173.788 -0.013 RESID 12 (G): CA 45.380 45.380 45.618 -0.238 RESID 12 (G): H 7.769 7.769 8.191 -0.422 RESID 13 (A): N 123.378 123.378 122.978 0.400 RESID 13 (A): HA 4.302 4.302 4.374 -0.072 RESID 13 (A): C 177.509 177.509 176.304 1.205 RESID 13 (A): CA 52.627 52.627 51.948 0.679 RESID 13 (A): CB 19.444 19.444 18.940 0.504 RESID 13 (A): H 7.975 7.975 7.418 0.557 RESID 14 (D): N 118.494 118.494 119.595 -1.101 RESID 14 (D): HA 4.634 4.634 4.410 0.224 RESID 14 (D): C 175.747 175.747 174.645 1.102 RESID 14 (D): CA 54.002 54.002 54.901 -0.899 RESID 14 (D): CB 40.162 40.162 40.067 0.095 RESID 14 (D): H 8.307 8.307 8.426 -0.119 RESID 15 (N): N 118.834 118.834 113.853 4.981 RESID 15 (N): HA 4.662 4.662 4.760 -0.098 RESID 15 (N): C 175.258 175.258 176.053 -0.795 RESID 15 (N): CA 53.515 53.515 52.530 0.985 RESID 15 (N): CB 38.757 38.757 38.350 0.407 RESID 15 (N): H 8.221 8.221 7.843 0.378 RESID 16 (Q): N 120.413 120.413 120.944 -0.531 RESID 16 (Q): HA 4.355 4.355 4.183 0.172 RESID 16 (Q): C 176.096 176.096 176.694 -0.598 RESID 16 (Q): CA 56.240 56.240 58.111 -1.871 RESID 16 (Q): CB 29.370 29.370 28.777 0.593 RESID 16 (Q): H 8.295 8.295 8.721 -0.426 RESID 17 (S): N 116.692 116.692 111.180 5.512 RESID 17 (S): HA 4.428 4.428 4.513 -0.085 RESID 17 (S): C 174.523 174.523 173.591 0.932 RESID 17 (S): CA 58.683 58.683 58.117 0.566 RESID 17 (S): CB 63.794 63.794 64.638 -0.844 RESID 17 (S): H 8.267 8.267 7.987 0.280 RESID 18 (E): N 122.142 122.142 125.012 -2.870 RESID 18 (E): HA 4.363 4.363 4.374 -0.011 RESID 18 (E): C 175.937 175.937 175.545 0.392 RESID 18 (E): CA 56.305 56.305 56.590 -0.285 RESID 18 (E): CB 29.506 29.506 28.878 0.628 RESID 18 (E): H 8.330 8.330 8.454 -0.124 RESID 19 (C): N 120.077 120.077 122.649 -2.572 RESID 19 (C): HA 4.432 4.432 4.785 -0.353 RESID 19 (C): C 174.442 174.442 174.649 -0.207 RESID 19 (C): CA 58.613 58.613 58.548 0.065 RESID 19 (C): CB 27.999 27.999 28.389 -0.390 RESID 19 (C): H 8.276 8.276 8.258 0.018 RESID 20 (E): N 123.369 123.369 120.243 3.126 RESID 20 (E): HA 4.303 4.303 4.391 -0.088 RESID 20 (E): C 175.858 175.858 177.171 -1.313 RESID 20 (E): CA 56.457 56.457 56.640 -0.183 RESID 20 (E): CB 29.150 29.150 29.723 -0.573 RESID 20 (E): H 8.400 8.400 8.452 -0.052 RESID 21 (Y): N 119.980 119.980 119.773 0.207 RESID 21 (Y): HA 4.544 4.544 4.212 0.332 RESID 21 (Y): C 175.669 175.669 176.929 -1.260 RESID 21 (Y): CA 58.103 58.103 61.147 -3.043 RESID 21 (Y): CB 38.677 38.677 38.531 0.146 RESID 21 (Y): H 7.991 7.991 8.069 -0.078 RESID 22 (T): N 113.984 113.984 104.083 9.901 RESID 22 (T): HA 4.164 4.164 4.747 -0.583 RESID 22 (T): C 174.259 174.259 174.201 0.058 RESID 22 (T): CA 62.381 62.381 62.360 0.021 RESID 22 (T): CB 69.551 69.551 69.292 0.259 RESID 22 (T): H 7.821 7.821 7.949 -0.128 RESID 23 (D): N 121.930 121.930 122.899 -0.969 RESID 23 (D): HA 4.671 4.671 4.862 -0.191 RESID 23 (D): C 176.164 176.164 176.676 -0.512 RESID 23 (D): CA 53.681 53.681 54.752 -1.071 RESID 23 (D): CB 39.606 39.606 40.767 -1.161 RESID 23 (D): H 8.106 8.106 8.626 -0.520 RESID 24 (W): N 121.947 121.947 118.379 3.568 RESID 24 (W): HA 4.482 4.482 4.697 -0.215 RESID 24 (W): C 176.496 176.496 175.354 1.142 RESID 24 (W): CA 58.238 58.238 56.454 1.784 RESID 24 (W): CB 29.189 29.189 28.596 0.593 RESID 24 (W): H 7.991 7.991 8.185 -0.194 RESID 25 (K): N 119.673 119.673 116.208 3.465 RESID 25 (K): HA 3.989 3.989 4.177 -0.188 RESID 25 (K): C 176.770 176.770 176.141 0.629 RESID 25 (K): CA 57.467 57.467 56.147 1.320 RESID 25 (K): CB 31.953 31.953 31.003 0.950 RESID 25 (K): H 7.588 7.588 7.313 0.275 RESID 26 (S): N 114.157 114.157 116.455 -2.298 RESID 26 (S): HA 4.462 4.462 4.452 0.010 RESID 26 (S): C 175.126 175.126 175.580 -0.454 RESID 26 (S): CA 58.673 58.673 59.289 -0.616 RESID 26 (S): CB 63.801 63.801 63.419 0.382 RESID 26 (S): H 7.823 7.823 8.089 -0.266 RESID 27 (S): N 117.353 117.353 115.464 1.889 RESID 27 (S): HA 4.288 4.288 4.596 -0.308 RESID 27 (S): C 175.598 175.598 175.436 0.162 RESID 27 (S): CA 60.216 60.216 58.560 1.656 RESID 27 (S): CB 63.684 63.684 63.237 0.447 RESID 27 (S): H 8.178 8.178 8.258 -0.080 RESID 28 (G): N 110.249 110.249 107.968 2.281 RESID 28 (G): C 174.667 174.667 173.570 1.097 RESID 28 (G): CA 46.276 46.276 44.951 1.325 RESID 28 (G): H 8.359 8.359 7.934 0.425 RESID 29 (A): N 121.959 121.959 123.079 -1.120 RESID 29 (A): HA 4.328 4.328 4.392 -0.064 RESID 29 (A): C 177.873 177.873 177.577 0.296 RESID 29 (A): CA 53.261 53.261 53.322 -0.061 RESID 29 (A): CB 19.637 19.637 19.512 0.125 RESID 29 (A): H 7.931 7.931 7.649 0.282 RESID 30 (L): N 117.460 117.460 117.537 -0.077 RESID 30 (L): HA 4.208 4.208 4.420 -0.212 RESID 30 (L): CA 57.392 57.392 55.293 2.099 RESID 30 (L): CB 42.605 42.605 42.269 0.336 RESID 30 (L): H 7.924 7.924 7.850 0.074 RESID 31 (I): N 117.379 117.379 119.501 -2.122 RESID 31 (I): HA 3.923 3.923 4.289 -0.366 RESID 31 (I): CA 66.011 66.011 63.859 2.151 RESID 31 (I): CB 35.223 35.223 36.640 -1.417 RESID 31 (I): H 8.100 8.100 7.915 0.185 RESID 32 (P): HA 4.318 4.318 4.602 -0.284 RESID 32 (P): C 178.706 178.706 176.321 2.385 RESID 32 (P): CA 66.031 66.031 64.131 1.900 RESID 32 (P): CB 31.267 31.267 31.379 -0.112 RESID 33 (A): N 119.040 119.040 120.387 -1.347 RESID 33 (A): HA 4.195 4.195 4.428 -0.233 RESID 33 (A): C 179.052 179.052 177.279 1.773 RESID 33 (A): CA 55.393 55.393 52.477 2.916 RESID 33 (A): CB 18.531 18.531 19.144 -0.613 RESID 33 (A): H 7.462 7.462 8.172 -0.710 RESID 34 (I): N 118.037 118.037 115.462 2.575 RESID 34 (I): HA 3.722 3.722 4.148 -0.426 RESID 34 (I): C 177.827 177.827 176.816 1.011 RESID 34 (I): CA 65.023 65.023 62.185 2.838 RESID 34 (I): CB 37.341 37.341 40.035 -2.694 RESID 34 (I): H 8.176 8.176 7.376 0.800 RESID 35 (Y): N 118.783 118.783 119.776 -0.993 RESID 35 (Y): HA 4.145 4.145 4.379 -0.234 RESID 35 (Y): C 178.062 178.062 176.781 1.281 RESID 35 (Y): CA 61.548 61.548 61.494 0.054 RESID 35 (Y): CB 37.742 37.742 38.256 -0.514 RESID 35 (Y): H 8.306 8.306 7.732 0.574 RESID 36 (M): N 118.068 118.068 118.067 0.001 RESID 36 (M): HA 4.317 4.317 4.608 -0.291 RESID 36 (M): C 178.183 178.183 177.616 0.567 RESID 36 (M): CA 58.533 58.533 57.372 1.161 RESID 36 (M): CB 32.288 32.288 32.523 -0.235 RESID 36 (M): H 8.090 8.090 8.011 0.079 RESID 37 (L): N 120.316 120.316 118.072 2.244 RESID 37 (L): HA 4.115 4.115 4.181 -0.066 RESID 37 (L): C 178.353 178.353 176.730 1.623 RESID 37 (L): CA 58.330 58.330 56.102 2.228 RESID 37 (L): CB 41.914 41.914 40.852 1.062 RESID 37 (L): H 8.106 8.106 8.186 -0.080 RESID 38 (V): N 118.385 118.385 115.724 2.661 RESID 38 (V): HA 3.529 3.529 4.061 -0.532 RESID 38 (V): C 178.216 178.216 176.928 1.288 RESID 38 (V): CA 67.042 67.042 63.504 3.538 RESID 38 (V): CB 31.625 31.625 32.756 -1.131 RESID 38 (V): H 8.305 8.305 7.137 1.168 RESID 39 (F): N 120.216 120.216 121.458 -1.242 RESID 39 (F): HA 4.261 4.261 4.144 0.117 RESID 39 (F): C 178.597 178.597 175.866 2.731 RESID 39 (F): CA 61.320 61.320 62.573 -1.253 RESID 39 (F): CB 38.889 38.889 39.733 -0.844 RESID 39 (F): H 8.196 8.196 8.113 0.083 RESID 40 (L): N 120.772 120.772 117.850 2.922 RESID 40 (L): HA 4.050 4.050 4.396 -0.346 RESID 40 (L): C 179.666 179.666 175.991 3.675 RESID 40 (L): CA 57.906 57.906 54.483 3.423 RESID 40 (L): CB 42.340 42.340 41.187 1.153 RESID 40 (L): H 8.452 8.452 7.697 0.755 RESID 41 (L): N 119.185 119.185 120.297 -1.112 RESID 41 (L): HA 4.099 4.099 4.479 -0.380 RESID 41 (L): C 178.878 178.878 176.468 2.410 RESID 41 (L): CA 57.386 57.386 56.598 0.788 RESID 41 (L): CB 41.855 41.855 42.817 -0.962 RESID 41 (L): H 8.435 8.435 7.941 0.494 RESID 42 (G): N 105.718 105.718 107.047 -1.329 RESID 42 (G): C 174.908 174.908 174.157 0.751 RESID 42 (G): CA 46.642 46.642 47.184 -0.542 RESID 42 (G): H 8.208 8.208 8.242 -0.034 RESID 43 (T): N 111.959 111.959 113.125 -1.166 RESID 43 (T): HA 4.348 4.348 4.434 -0.086 RESID 43 (T): C 175.665 175.665 174.732 0.933 RESID 43 (T): CA 63.097 63.097 61.849 1.248 RESID 43 (T): CB 69.867 69.867 69.431 0.436 RESID 43 (T): H 7.789 7.789 7.149 0.640 RESID 44 (T): N 113.271 113.271 114.783 -1.512 RESID 44 (T): HA 4.308 4.308 3.944 0.364 RESID 44 (T): C 175.754 175.754 174.976 0.778 RESID 44 (T): CA 63.194 63.194 64.027 -0.833 RESID 44 (T): CB 70.171 70.171 67.332 2.838 RESID 44 (T): H 7.833 7.833 8.517 -0.684 RESID 45 (G): N 109.879 109.879 108.156 1.723 RESID 45 (G): C 175.221 175.221 174.705 0.516 RESID 45 (G): CA 46.539 46.539 45.298 1.241 RESID 45 (G): H 8.259 8.259 7.635 0.624 RESID 46 (N): N 117.998 117.998 120.444 -2.446 RESID 46 (N): HA 4.612 4.612 4.745 -0.133 RESID 46 (N): C 176.215 176.215 176.280 -0.065 RESID 46 (N): CA 54.840 54.840 55.291 -0.452 RESID 46 (N): CB 38.566 38.566 38.937 -0.370 RESID 46 (N): H 8.235 8.235 8.567 -0.332 RESID 47 (G): N 106.990 106.990 105.694 1.296 RESID 47 (G): C 174.659 174.659 174.612 0.047 RESID 47 (G): CA 46.979 46.979 45.730 1.249 RESID 47 (G): H 8.425 8.425 8.028 0.397 RESID 48 (L): N 120.699 120.699 115.819 4.880 RESID 48 (L): HA 4.300 4.300 4.865 -0.565 RESID 48 (L): C 179.482 179.482 176.769 2.713 RESID 48 (L): CA 57.445 57.445 55.026 2.420 RESID 48 (L): CB 41.566 41.566 42.767 -1.201 RESID 48 (L): H 7.956 7.956 7.072 0.884 RESID 49 (V): N 120.101 120.101 117.549 2.552 RESID 49 (V): HA 3.879 3.879 4.086 -0.207 RESID 49 (V): C 177.535 177.535 176.545 0.990 RESID 49 (V): CA 65.862 65.862 64.604 1.258 RESID 49 (V): CB 31.779 31.779 33.099 -1.321 RESID 49 (V): H 7.919 7.919 7.470 0.449 RESID 50 (L): N 119.268 119.268 120.374 -1.106 RESID 50 (L): HA 4.043 4.043 4.434 -0.391 RESID 50 (L): CA 57.845 57.845 57.185 0.660 RESID 50 (L): CB 41.877 41.877 43.105 -1.228 RESID 50 (L): H 7.731 7.731 7.598 0.133 RESID 51 (W): N 118.033 118.033 121.314 -3.281 RESID 51 (W): HA 4.592 4.592 4.196 0.396 RESID 51 (W): C 177.302 177.302 178.225 -0.923 RESID 51 (W): CA 59.789 59.789 61.275 -1.486 RESID 51 (W): CB 30.207 30.207 28.872 1.335 RESID 51 (W): H 8.070 8.070 7.716 0.354 RESID 52 (T): N 113.014 113.014 114.963 -1.949 RESID 52 (T): HA 3.746 3.746 3.867 -0.121 RESID 52 (T): C 176.361 176.361 176.735 -0.374 RESID 52 (T): CA 66.443 66.443 66.413 0.030 RESID 52 (T): CB 69.017 69.017 68.718 0.299 RESID 52 (T): H 8.101 8.101 8.242 -0.141 RESID 53 (V): N 120.231 120.231 121.386 -1.155 RESID 53 (V): HA 3.678 3.678 3.568 0.110 RESID 53 (V): C 177.482 177.482 177.052 0.430 RESID 53 (V): CA 66.158 66.158 66.035 0.123 RESID 53 (V): CB 31.767 31.767 31.767 0.000 RESID 53 (V): H 7.905 7.905 8.388 -0.483 RESID 54 (F): N 118.609 118.609 116.776 1.833 RESID 54 (F): HA 4.233 4.233 4.274 -0.041 RESID 54 (F): CA 60.666 60.666 58.847 1.819 RESID 54 (F): CB 39.258 39.258 38.223 1.035 RESID 54 (F): H 8.025 8.025 7.563 0.462 RESID 55 (R): N 117.305 117.305 120.247 -2.942 RESID 55 (R): HA 3.808 3.808 4.397 -0.589 RESID 55 (R): CA 57.710 57.710 56.938 0.772 RESID 55 (R): CB 29.663 29.663 30.977 -1.314 RESID 55 (R): H 8.025 8.025 7.850 0.175 RESID 56 (K): N 118.321 118.321 119.525 -1.204 RESID 56 (K): HA 4.170 4.170 3.602 0.568 RESID 56 (K): CA 57.440 57.440 59.089 -1.649 RESID 56 (K): CB 32.929 32.929 32.209 0.720 RESID 56 (K): H 7.717 7.717 7.547 0.170 RESID 57 (K): N 118.349 118.349 115.836 2.513 RESID 57 (K): HA 4.289 4.289 4.222 0.067 RESID 57 (K): C 176.891 176.891 176.605 0.286 RESID 57 (K): CA 56.373 56.373 56.262 0.111 RESID 57 (K): CB 32.864 32.864 32.847 0.017 RESID 57 (K): H 7.872 7.872 7.391 0.481 RESID 58 (G): N 107.442 107.442 109.212 -1.770 RESID 58 (G): C 173.263 173.263 172.731 0.532 RESID 58 (G): CA 45.557 45.557 45.514 0.043 RESID 58 (G): H 8.060 8.060 7.807 0.253 RESID 59 (H): N 116.928 116.928 120.300 -3.372 RESID 59 (H): HA 4.668 4.668 4.660 0.008 RESID 59 (H): C 173.935 173.935 174.537 -0.602 RESID 59 (H): CA 55.085 55.085 56.526 -1.441 RESID 59 (H): CB 29.223 29.223 30.060 -0.837 RESID 59 (H): H 8.076 8.076 8.478 -0.402 RESID 60 (H): N 119.187 119.187 116.975 2.212 RESID 60 (H): HA 4.671 4.671 4.395 0.276 RESID 60 (H): C 173.926 173.926 175.177 -1.251 RESID 60 (H): CA 55.429 55.429 55.896 -0.467 RESID 60 (H): CB 29.157 29.157 30.439 -1.282 RESID 60 (H): H 8.547 8.547 7.692 0.855 RESID 61 (H): N 120.017 120.017 117.905 2.112 RESID 61 (H): HA 4.667 4.667 4.574 0.093 RESID 61 (H): C 173.994 173.994 174.827 -0.833 RESID 61 (H): CA 55.433 55.433 55.507 -0.074 RESID 61 (H): CB 29.201 29.201 31.561 -2.360 RESID 61 (H): H 8.662 8.662 7.837 0.825 RESID 62 (H): N 120.463 120.463 119.784 0.679 RESID 62 (H): HA 4.657 4.657 4.475 0.182 RESID 62 (H): C 173.939 173.939 174.332 -0.393 RESID 62 (H): CA 55.376 55.376 56.544 -1.168 RESID 62 (H): CB 29.291 29.291 29.351 -0.060 RESID 62 (H): H 8.729 8.729 8.420 0.309 RESID 63 (H): N 120.370 120.370 122.727 -2.357 RESID 63 (H): HA 4.658 4.658 4.545 0.113 RESID 63 (H): C 173.564 173.564 174.854 -1.290 RESID 63 (H): CA 55.608 55.608 55.135 0.473 RESID 63 (H): CB 29.365 29.365 30.354 -0.989 RESID 63 (H): H 8.619 8.619 8.650 -0.031 N HA C CA CB H RESID 3 (E): 2.544 0.271 1.016 -0.574 0.381 0.288 RESID 4 (G): -0.052 ----- 0.145 -0.312 ----- -0.017 RESID 5 (G): -1.813 ----- -1.140 -1.041 ----- -0.396 RESID 6 (D): -0.661 -0.058 -1.504 -0.548 -0.870 0.035 RESID 7 (F): 3.008 0.352 2.026 -0.408 1.458 0.150 RESID 8 (D): 3.126 -0.245 0.112 1.208 -0.012 -0.156 RESID 9 (N): -0.241 -0.205 0.479 -0.463 -1.831 0.355 RESID 10 (Y): -1.564 0.352 1.688 -1.197 0.851 -0.851 RESID 11 (Y): 1.781 -0.114 1.075 0.039 -0.962 0.117 RESID 12 (G): -1.007 ----- -0.013 -0.238 ----- -0.422 RESID 13 (A): 0.400 -0.072 1.205 0.679 0.504 0.557 RESID 14 (D): -1.101 0.224 1.102 -0.899 0.095 -0.119 RESID 15 (N): 4.981 -0.098 -0.795 0.985 0.407 0.378 RESID 16 (Q): -0.531 0.172 -0.598 -1.871 0.593 -0.426 RESID 17 (S): 5.512 -0.085 0.932 0.566 -0.844 0.280 RESID 18 (E): -2.870 -0.011 0.392 -0.285 0.628 -0.124 RESID 19 (C): -2.572 -0.353 -0.207 0.065 -0.390 0.018 RESID 20 (E): 3.126 -0.088 -1.313 -0.183 -0.573 -0.052 RESID 21 (Y): 0.207 0.332 -1.260 -3.043 0.146 -0.078 RESID 22 (T): 9.901 -0.583 0.058 0.021 0.259 -0.128 RESID 23 (D): -0.969 -0.191 -0.512 -1.071 -1.161 -0.520 RESID 24 (W): 3.568 -0.215 1.142 1.784 0.593 -0.194 RESID 25 (K): 3.465 -0.188 0.629 1.320 0.950 0.275 RESID 26 (S): -2.298 0.010 -0.454 -0.616 0.382 -0.266 RESID 27 (S): 1.889 -0.308 0.162 1.656 0.447 -0.080 RESID 28 (G): 2.281 ----- 1.097 1.325 ----- 0.425 RESID 29 (A): -1.120 -0.064 0.296 -0.061 0.125 0.282 RESID 30 (L): -0.077 -0.212 ----- 2.099 0.336 0.074 RESID 31 (I): -2.122 -0.366 ----- 2.151 -1.417 0.185 RESID 32 (P): ----- -0.284 2.385 1.900 -0.112 ----- RESID 33 (A): -1.347 -0.233 1.773 2.916 -0.613 -0.710 RESID 34 (I): 2.575 -0.426 1.011 2.838 -2.694 0.800 RESID 35 (Y): -0.993 -0.234 1.281 0.054 -0.514 0.574 RESID 36 (M): 0.001 -0.291 0.567 1.161 -0.235 0.079 RESID 37 (L): 2.244 -0.066 1.623 2.228 1.062 -0.080 RESID 38 (V): 2.661 -0.532 1.288 3.538 -1.131 1.168 RESID 39 (F): -1.242 0.117 2.731 -1.253 -0.844 0.083 RESID 40 (L): 2.922 -0.346 3.675 3.423 1.153 0.755 RESID 41 (L): -1.112 -0.380 2.410 0.788 -0.962 0.494 RESID 42 (G): -1.329 ----- 0.751 -0.542 ----- -0.034 RESID 43 (T): -1.166 -0.086 0.933 1.248 0.436 0.640 RESID 44 (T): -1.512 0.364 0.778 -0.833 2.838 -0.684 RESID 45 (G): 1.723 ----- 0.516 1.241 ----- 0.624 RESID 46 (N): -2.446 -0.133 -0.065 -0.452 -0.370 -0.332 RESID 47 (G): 1.296 ----- 0.047 1.249 ----- 0.397 RESID 48 (L): 4.880 -0.565 2.713 2.420 -1.201 0.884 RESID 49 (V): 2.552 -0.207 0.990 1.258 -1.321 0.449 RESID 50 (L): -1.106 -0.391 ----- 0.660 -1.228 0.133 RESID 51 (W): -3.281 0.396 -0.923 -1.486 1.335 0.354 RESID 52 (T): -1.949 -0.121 -0.374 0.030 0.299 -0.141 RESID 53 (V): -1.155 0.110 0.430 0.123 0.000 -0.483 RESID 54 (F): 1.833 -0.041 ----- 1.819 1.035 0.462 RESID 55 (R): -2.942 -0.589 ----- 0.772 -1.314 0.175 RESID 56 (K): -1.204 0.568 ----- -1.649 0.720 0.170 RESID 57 (K): 2.513 0.067 0.286 0.111 0.017 0.481 RESID 58 (G): -1.770 ----- 0.532 0.043 ----- 0.253 RESID 59 (H): -3.372 0.008 -0.602 -1.441 -0.837 -0.402 RESID 60 (H): 2.212 0.276 -1.251 -0.467 -1.282 0.855 RESID 61 (H): 2.112 0.093 -0.833 -0.074 -2.360 0.825 RESID 62 (H): 0.679 0.182 -0.393 -1.168 -0.060 0.309 RESID 63 (H): -2.357 0.113 -1.290 0.473 -0.989 -0.031 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 61 Average Difference: -0.490 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 65 Average Difference: 0.064 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 56 Average Difference: -0.475 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 62 Average Difference: -0.334 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 54 Average Difference: 0.160 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 61 Average Difference: -0.125 +/- 0.423 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 124.226 -0.681 RESID 2 (E): HA 4.386 4.386 4.278 0.108 RESID 2 (E): C 175.742 175.742 175.740 0.002 RESID 2 (E): CA 56.363 56.363 56.593 -0.230 RESID 2 (E): CB 29.755 29.755 29.645 0.110 RESID 2 (E): H 8.765 8.765 8.467 0.298 RESID 3 (E): N 122.227 122.227 117.849 4.378 RESID 3 (E): HA 4.333 4.333 4.040 0.293 RESID 3 (E): C 176.636 176.636 175.420 1.216 RESID 3 (E): CA 56.488 56.488 56.917 -0.429 RESID 3 (E): CB 29.757 29.757 28.450 1.308 RESID 3 (E): H 8.550 8.550 8.243 0.307 RESID 4 (G): N 110.108 110.108 107.824 2.284 RESID 4 (G): C 174.548 174.548 174.170 0.378 RESID 4 (G): CA 45.475 45.475 44.971 0.504 RESID 4 (G): H 8.453 8.453 8.234 0.219 RESID 5 (G): N 108.466 108.466 111.488 -3.022 RESID 5 (G): C 173.790 173.790 174.102 -0.312 RESID 5 (G): CA 45.364 45.364 44.610 0.754 RESID 5 (G): H 8.168 8.168 8.035 0.133 RESID 6 (D): N 119.764 119.764 123.940 -4.176 RESID 6 (D): HA 4.583 4.583 4.669 -0.086 RESID 6 (D): C 175.811 175.811 176.933 -1.122 RESID 6 (D): CA 53.992 53.992 53.867 0.125 RESID 6 (D): CB 40.257 40.257 41.027 -0.770 RESID 6 (D): H 8.187 8.187 8.215 -0.028 RESID 7 (F): N 119.941 119.941 118.092 1.849 RESID 7 (F): HA 4.566 4.566 4.176 0.390 RESID 7 (F): C 175.636 175.636 174.141 1.495 RESID 7 (F): CA 58.071 58.071 58.197 -0.126 RESID 7 (F): CB 39.319 39.319 38.025 1.294 RESID 7 (F): H 8.103 8.103 7.442 0.661 RESID 8 (D): N 120.418 120.418 120.591 -0.173 RESID 8 (D): HA 4.537 4.537 4.703 -0.166 RESID 8 (D): C 175.548 175.548 174.847 0.701 RESID 8 (D): CA 54.373 54.373 53.788 0.585 RESID 8 (D): CB 40.386 40.386 41.001 -0.615 RESID 8 (D): H 8.177 8.177 8.027 0.150 RESID 9 (N): N 118.260 118.260 118.970 -0.710 RESID 9 (N): HA 4.587 4.587 4.759 -0.172 RESID 9 (N): C 174.782 174.782 174.223 0.559 RESID 9 (N): CA 53.397 53.397 52.611 0.786 RESID 9 (N): CB 38.762 38.762 39.010 -0.247 RESID 9 (N): H 8.057 8.057 7.974 0.083 RESID 10 (Y): N 120.145 120.145 119.301 0.844 RESID 10 (Y): HA 4.439 4.439 3.770 0.669 RESID 10 (Y): C 175.520 175.520 174.686 0.834 RESID 10 (Y): CA 58.369 58.369 59.342 -0.973 RESID 10 (Y): CB 38.749 38.749 37.177 1.572 RESID 10 (Y): H 7.951 7.951 8.266 -0.315 RESID 11 (Y): N 121.223 121.223 113.554 7.669 RESID 11 (Y): HA 4.499 4.499 4.081 0.418 RESID 11 (Y): C 175.974 175.974 175.713 0.261 RESID 11 (Y): CA 58.073 58.073 58.394 -0.321 RESID 11 (Y): CB 38.671 38.671 35.294 3.377 RESID 11 (Y): H 7.971 7.971 7.577 0.394 RESID 12 (G): N 109.861 109.861 105.326 4.535 RESID 12 (G): C 173.775 173.775 173.117 0.658 RESID 12 (G): CA 45.380 45.380 45.850 -0.470 RESID 12 (G): H 7.769 7.769 8.555 -0.786 RESID 13 (A): N 123.378 123.378 122.044 1.334 RESID 13 (A): HA 4.302 4.302 4.241 0.061 RESID 13 (A): C 177.509 177.509 176.633 0.876 RESID 13 (A): CA 52.627 52.627 52.949 -0.322 RESID 13 (A): CB 19.444 19.444 18.796 0.648 RESID 13 (A): H 7.975 7.975 8.168 -0.193 RESID 14 (D): N 118.494 118.494 116.965 1.529 RESID 14 (D): HA 4.634 4.634 4.221 0.413 RESID 14 (D): C 175.747 175.747 175.572 0.175 RESID 14 (D): CA 54.002 54.002 55.474 -1.472 RESID 14 (D): CB 40.162 40.162 40.178 -0.016 RESID 14 (D): H 8.307 8.307 8.783 -0.476 RESID 15 (N): N 118.834 118.834 117.903 0.931 RESID 15 (N): HA 4.662 4.662 4.752 -0.090 RESID 15 (N): C 175.258 175.258 175.153 0.105 RESID 15 (N): CA 53.515 53.515 53.770 -0.255 RESID 15 (N): CB 38.757 38.757 37.779 0.978 RESID 15 (N): H 8.221 8.221 8.334 -0.113 RESID 16 (Q): N 120.413 120.413 120.966 -0.553 RESID 16 (Q): HA 4.355 4.355 4.387 -0.032 RESID 16 (Q): C 176.096 176.096 176.236 -0.140 RESID 16 (Q): CA 56.240 56.240 57.143 -0.903 RESID 16 (Q): CB 29.370 29.370 29.882 -0.512 RESID 16 (Q): H 8.295 8.295 8.114 0.181 RESID 17 (S): N 116.692 116.692 113.467 3.225 RESID 17 (S): HA 4.428 4.428 4.534 -0.106 RESID 17 (S): C 174.523 174.523 173.633 0.890 RESID 17 (S): CA 58.683 58.683 58.837 -0.155 RESID 17 (S): CB 63.794 63.794 63.137 0.657 RESID 17 (S): H 8.267 8.267 8.287 -0.020 RESID 18 (E): N 122.142 122.142 121.220 0.922 RESID 18 (E): HA 4.363 4.363 4.387 -0.024 RESID 18 (E): C 175.937 175.937 175.626 0.311 RESID 18 (E): CA 56.305 56.305 57.836 -1.531 RESID 18 (E): CB 29.506 29.506 30.226 -0.720 RESID 18 (E): H 8.330 8.330 8.410 -0.080 RESID 19 (C): N 120.077 120.077 118.428 1.649 RESID 19 (C): HA 4.432 4.432 4.328 0.104 RESID 19 (C): C 174.442 174.442 173.606 0.836 RESID 19 (C): CA 58.613 58.613 58.691 -0.078 RESID 19 (C): CB 27.999 27.999 27.491 0.508 RESID 19 (C): H 8.276 8.276 7.676 0.600 RESID 20 (E): N 123.369 123.369 126.950 -3.581 RESID 20 (E): HA 4.303 4.303 3.518 0.785 RESID 20 (E): C 175.858 175.858 175.854 0.004 RESID 20 (E): CA 56.457 56.457 56.495 -0.038 RESID 20 (E): CB 29.150 29.150 27.514 1.636 RESID 20 (E): H 8.400 8.400 8.877 -0.477 RESID 21 (Y): N 119.980 119.980 114.741 5.239 RESID 21 (Y): HA 4.544 4.544 4.107 0.437 RESID 21 (Y): C 175.669 175.669 175.894 -0.225 RESID 21 (Y): CA 58.103 58.103 60.794 -2.691 RESID 21 (Y): CB 38.677 38.677 36.476 2.201 RESID 21 (Y): H 7.991 7.991 8.637 -0.646 RESID 22 (T): N 113.984 113.984 110.670 3.314 RESID 22 (T): HA 4.164 4.164 4.725 -0.561 RESID 22 (T): C 174.259 174.259 173.114 1.145 RESID 22 (T): CA 62.381 62.381 62.361 0.020 RESID 22 (T): CB 69.551 69.551 70.787 -1.236 RESID 22 (T): H 7.821 7.821 8.350 -0.529 RESID 23 (D): N 121.930 121.930 121.235 0.695 RESID 23 (D): HA 4.671 4.671 4.774 -0.103 RESID 23 (D): C 176.164 176.164 176.494 -0.330 RESID 23 (D): CA 53.681 53.681 54.527 -0.846 RESID 23 (D): CB 39.606 39.606 41.051 -1.445 RESID 23 (D): H 8.106 8.106 8.267 -0.161 RESID 24 (W): N 121.947 121.947 118.484 3.463 RESID 24 (W): HA 4.482 4.482 4.507 -0.025 RESID 24 (W): C 176.496 176.496 175.553 0.943 RESID 24 (W): CA 58.238 58.238 58.741 -0.503 RESID 24 (W): CB 29.189 29.189 28.314 0.875 RESID 24 (W): H 7.991 7.991 8.539 -0.548 RESID 25 (K): N 119.673 119.673 116.212 3.461 RESID 25 (K): HA 3.989 3.989 4.119 -0.130 RESID 25 (K): C 176.770 176.770 175.222 1.548 RESID 25 (K): CA 57.467 57.467 54.647 2.820 RESID 25 (K): CB 31.953 31.953 30.652 1.301 RESID 25 (K): H 7.588 7.588 7.251 0.337 RESID 26 (S): N 114.157 114.157 114.508 -0.351 RESID 26 (S): HA 4.462 4.462 4.048 0.414 RESID 26 (S): C 175.126 175.126 174.669 0.457 RESID 26 (S): CA 58.673 58.673 59.310 -0.637 RESID 26 (S): CB 63.801 63.801 61.180 2.621 RESID 26 (S): H 7.823 7.823 7.398 0.425 RESID 27 (S): N 117.353 117.353 115.198 2.155 RESID 27 (S): HA 4.288 4.288 4.544 -0.256 RESID 27 (S): C 175.598 175.598 174.162 1.436 RESID 27 (S): CA 60.216 60.216 57.927 2.289 RESID 27 (S): CB 63.684 63.684 64.004 -0.321 RESID 27 (S): H 8.178 8.178 8.446 -0.268 RESID 28 (G): N 110.249 110.249 108.016 2.233 RESID 28 (G): C 174.667 174.667 173.196 1.471 RESID 28 (G): CA 46.276 46.276 46.076 0.200 RESID 28 (G): H 8.359 8.359 8.384 -0.025 RESID 29 (A): N 121.959 121.959 121.329 0.630 RESID 29 (A): HA 4.328 4.328 4.402 -0.074 RESID 29 (A): C 177.873 177.873 176.665 1.208 RESID 29 (A): CA 53.261 53.261 52.206 1.055 RESID 29 (A): CB 19.637 19.637 19.325 0.312 RESID 29 (A): H 7.931 7.931 8.061 -0.130 RESID 30 (L): N 117.460 117.460 114.396 3.064 RESID 30 (L): HA 4.208 4.208 4.760 -0.552 RESID 30 (L): CA 57.392 57.392 55.422 1.970 RESID 30 (L): CB 42.605 42.605 42.559 0.046 RESID 30 (L): H 7.924 7.924 7.886 0.038 RESID 31 (I): N 117.379 117.379 122.803 -5.424 RESID 31 (I): HA 3.923 3.923 4.187 -0.264 RESID 31 (I): CA 66.011 66.011 64.475 1.536 RESID 31 (I): CB 35.223 35.223 35.736 -0.513 RESID 31 (I): H 8.100 8.100 8.090 0.010 RESID 32 (P): HA 4.318 4.318 4.617 -0.299 RESID 32 (P): C 178.706 178.706 175.822 2.884 RESID 32 (P): CA 66.031 66.031 63.253 2.778 RESID 32 (P): CB 31.267 31.267 30.407 0.860 RESID 33 (A): N 119.040 119.040 120.324 -1.284 RESID 33 (A): HA 4.195 4.195 4.577 -0.382 RESID 33 (A): C 179.052 179.052 177.726 1.326 RESID 33 (A): CA 55.393 55.393 52.667 2.726 RESID 33 (A): CB 18.531 18.531 20.516 -1.985 RESID 33 (A): H 7.462 7.462 7.635 -0.173 RESID 34 (I): N 118.037 118.037 119.654 -1.617 RESID 34 (I): HA 3.722 3.722 4.069 -0.347 RESID 34 (I): C 177.827 177.827 177.035 0.792 RESID 34 (I): CA 65.023 65.023 63.458 1.565 RESID 34 (I): CB 37.341 37.341 39.304 -1.964 RESID 34 (I): H 8.176 8.176 7.382 0.794 RESID 35 (Y): N 118.783 118.783 118.710 0.073 RESID 35 (Y): HA 4.145 4.145 4.274 -0.129 RESID 35 (Y): C 178.062 178.062 177.061 1.001 RESID 35 (Y): CA 61.548 61.548 61.098 0.450 RESID 35 (Y): CB 37.742 37.742 38.249 -0.507 RESID 35 (Y): H 8.306 8.306 7.449 0.857 RESID 36 (M): N 118.068 118.068 116.877 1.191 RESID 36 (M): HA 4.317 4.317 4.521 -0.204 RESID 36 (M): C 178.183 178.183 177.259 0.924 RESID 36 (M): CA 58.533 58.533 57.113 1.420 RESID 36 (M): CB 32.288 32.288 32.552 -0.264 RESID 36 (M): H 8.090 8.090 7.835 0.255 RESID 37 (L): N 120.316 120.316 117.791 2.525 RESID 37 (L): HA 4.115 4.115 4.202 -0.087 RESID 37 (L): C 178.353 178.353 178.470 -0.117 RESID 37 (L): CA 58.330 58.330 56.430 1.900 RESID 37 (L): CB 41.914 41.914 41.657 0.257 RESID 37 (L): H 8.106 8.106 8.173 -0.067 RESID 38 (V): N 118.385 118.385 117.721 0.664 RESID 38 (V): HA 3.529 3.529 4.059 -0.530 RESID 38 (V): C 178.216 178.216 176.820 1.396 RESID 38 (V): CA 67.042 67.042 64.512 2.530 RESID 38 (V): CB 31.625 31.625 32.577 -0.952 RESID 38 (V): H 8.305 8.305 7.598 0.707 RESID 39 (F): N 120.216 120.216 119.737 0.479 RESID 39 (F): HA 4.261 4.261 4.437 -0.176 RESID 39 (F): C 178.597 178.597 174.933 3.664 RESID 39 (F): CA 61.320 61.320 59.103 2.217 RESID 39 (F): CB 38.889 38.889 38.254 0.635 RESID 39 (F): H 8.196 8.196 7.648 0.548 RESID 40 (L): N 120.772 120.772 118.706 2.066 RESID 40 (L): HA 4.050 4.050 4.419 -0.369 RESID 40 (L): C 179.666 179.666 175.617 4.049 RESID 40 (L): CA 57.906 57.906 54.560 3.346 RESID 40 (L): CB 42.340 42.340 43.171 -0.831 RESID 40 (L): H 8.452 8.452 7.135 1.317 RESID 41 (L): N 119.185 119.185 118.278 0.907 RESID 41 (L): HA 4.099 4.099 4.403 -0.304 RESID 41 (L): C 178.878 178.878 178.118 0.760 RESID 41 (L): CA 57.386 57.386 55.636 1.750 RESID 41 (L): CB 41.855 41.855 42.663 -0.808 RESID 41 (L): H 8.435 8.435 7.427 1.008 RESID 42 (G): N 105.718 105.718 105.554 0.164 RESID 42 (G): C 174.908 174.908 173.979 0.929 RESID 42 (G): CA 46.642 46.642 46.072 0.570 RESID 42 (G): H 8.208 8.208 7.731 0.477 RESID 43 (T): N 111.959 111.959 112.629 -0.670 RESID 43 (T): HA 4.348 4.348 4.285 0.063 RESID 43 (T): C 175.665 175.665 173.977 1.688 RESID 43 (T): CA 63.097 63.097 61.142 1.955 RESID 43 (T): CB 69.867 69.867 69.248 0.619 RESID 43 (T): H 7.789 7.789 7.172 0.617 RESID 44 (T): N 113.271 113.271 116.961 -3.690 RESID 44 (T): HA 4.308 4.308 3.988 0.320 RESID 44 (T): C 175.754 175.754 175.241 0.513 RESID 44 (T): CA 63.194 63.194 63.896 -0.702 RESID 44 (T): CB 70.171 70.171 67.288 2.883 RESID 44 (T): H 7.833 7.833 8.539 -0.706 RESID 45 (G): N 109.879 109.879 109.521 0.358 RESID 45 (G): C 175.221 175.221 174.897 0.324 RESID 45 (G): CA 46.539 46.539 45.440 1.099 RESID 45 (G): H 8.259 8.259 8.030 0.229 RESID 46 (N): N 117.998 117.998 122.312 -4.314 RESID 46 (N): HA 4.612 4.612 4.679 -0.067 RESID 46 (N): C 176.215 176.215 175.387 0.828 RESID 46 (N): CA 54.840 54.840 54.269 0.571 RESID 46 (N): CB 38.566 38.566 38.281 0.285 RESID 46 (N): H 8.235 8.235 8.555 -0.320 RESID 47 (G): N 106.990 106.990 105.428 1.562 RESID 47 (G): C 174.659 174.659 174.155 0.504 RESID 47 (G): CA 46.979 46.979 45.524 1.455 RESID 47 (G): H 8.425 8.425 8.240 0.185 RESID 48 (L): N 120.699 120.699 119.893 0.806 RESID 48 (L): HA 4.300 4.300 4.709 -0.409 RESID 48 (L): C 179.482 179.482 176.175 3.307 RESID 48 (L): CA 57.445 57.445 56.050 1.395 RESID 48 (L): CB 41.566 41.566 41.556 0.010 RESID 48 (L): H 7.956 7.956 8.077 -0.121 RESID 49 (V): N 120.101 120.101 117.614 2.487 RESID 49 (V): HA 3.879 3.879 4.107 -0.228 RESID 49 (V): C 177.535 177.535 175.761 1.774 RESID 49 (V): CA 65.862 65.862 63.536 2.326 RESID 49 (V): CB 31.779 31.779 33.092 -1.313 RESID 49 (V): H 7.919 7.919 7.578 0.341 RESID 50 (L): N 119.268 119.268 121.169 -1.901 RESID 50 (L): HA 4.043 4.043 4.560 -0.517 RESID 50 (L): CA 57.845 57.845 56.372 1.473 RESID 50 (L): CB 41.877 41.877 42.227 -0.351 RESID 50 (L): H 7.731 7.731 7.811 -0.080 RESID 51 (W): N 118.033 118.033 121.129 -3.096 RESID 51 (W): HA 4.592 4.592 4.290 0.302 RESID 51 (W): C 177.302 177.302 177.824 -0.522 RESID 51 (W): CA 59.789 59.789 60.310 -0.521 RESID 51 (W): CB 30.207 30.207 29.056 1.151 RESID 51 (W): H 8.070 8.070 8.475 -0.405 RESID 52 (T): N 113.014 113.014 116.191 -3.177 RESID 52 (T): HA 3.746 3.746 3.813 -0.067 RESID 52 (T): C 176.361 176.361 175.995 0.366 RESID 52 (T): CA 66.443 66.443 65.032 1.411 RESID 52 (T): CB 69.017 69.017 68.250 0.767 RESID 52 (T): H 8.101 8.101 7.599 0.502 RESID 53 (V): N 120.231 120.231 120.632 -0.401 RESID 53 (V): HA 3.678 3.678 3.509 0.169 RESID 53 (V): C 177.482 177.482 177.407 0.075 RESID 53 (V): CA 66.158 66.158 66.442 -0.284 RESID 53 (V): CB 31.767 31.767 31.631 0.136 RESID 53 (V): H 7.905 7.905 8.333 -0.428 RESID 54 (F): N 118.609 118.609 116.412 2.197 RESID 54 (F): HA 4.233 4.233 4.282 -0.049 RESID 54 (F): CA 60.666 60.666 59.240 1.426 RESID 54 (F): CB 39.258 39.258 38.531 0.727 RESID 54 (F): H 8.025 8.025 7.279 0.746 RESID 55 (R): N 117.305 117.305 120.504 -3.199 RESID 55 (R): HA 3.808 3.808 3.888 -0.080 RESID 55 (R): CA 57.710 57.710 58.023 -0.313 RESID 55 (R): CB 29.663 29.663 30.443 -0.780 RESID 55 (R): H 8.025 8.025 8.080 -0.055 RESID 56 (K): N 118.321 118.321 119.099 -0.778 RESID 56 (K): HA 4.170 4.170 4.076 0.094 RESID 56 (K): CA 57.440 57.440 58.849 -1.409 RESID 56 (K): CB 32.929 32.929 31.628 1.301 RESID 56 (K): H 7.717 7.717 8.299 -0.582 RESID 57 (K): N 118.349 118.349 117.551 0.798 RESID 57 (K): HA 4.289 4.289 4.040 0.249 RESID 57 (K): C 176.891 176.891 177.480 -0.589 RESID 57 (K): CA 56.373 56.373 57.662 -1.289 RESID 57 (K): CB 32.864 32.864 32.732 0.132 RESID 57 (K): H 7.872 7.872 7.605 0.267 RESID 58 (G): N 107.442 107.442 104.008 3.434 RESID 58 (G): C 173.263 173.263 173.279 -0.016 RESID 58 (G): CA 45.557 45.557 44.677 0.880 RESID 58 (G): H 8.060 8.060 7.530 0.530 RESID 59 (H): N 116.928 116.928 117.578 -0.650 RESID 59 (H): HA 4.668 4.668 3.930 0.738 RESID 59 (H): C 173.935 173.935 173.812 0.123 RESID 59 (H): CA 55.085 55.085 56.775 -1.690 RESID 59 (H): CB 29.223 29.223 27.013 2.210 RESID 59 (H): H 8.076 8.076 8.064 0.012 RESID 60 (H): N 119.187 119.187 113.377 5.810 RESID 60 (H): HA 4.671 4.671 3.836 0.835 RESID 60 (H): C 173.926 173.926 173.692 0.234 RESID 60 (H): CA 55.429 55.429 56.900 -1.471 RESID 60 (H): CB 29.157 29.157 27.258 1.899 RESID 60 (H): H 8.547 8.547 7.767 0.780 RESID 61 (H): N 120.017 120.017 113.251 6.766 RESID 61 (H): HA 4.667 4.667 3.975 0.692 RESID 61 (H): C 173.994 173.994 174.777 -0.783 RESID 61 (H): CA 55.433 55.433 56.122 -0.689 RESID 61 (H): CB 29.201 29.201 28.744 0.457 RESID 61 (H): H 8.662 8.662 7.397 1.265 RESID 62 (H): N 120.463 120.463 121.709 -1.246 RESID 62 (H): HA 4.657 4.657 4.178 0.479 RESID 62 (H): C 173.939 173.939 176.196 -2.257 RESID 62 (H): CA 55.376 55.376 58.678 -3.302 RESID 62 (H): CB 29.291 29.291 30.296 -1.005 RESID 62 (H): H 8.729 8.729 8.437 0.292 RESID 63 (H): N 120.370 120.370 115.422 4.948 RESID 63 (H): HA 4.658 4.658 4.608 0.050 RESID 63 (H): C 173.564 173.564 175.205 -1.641 RESID 63 (H): CA 55.608 55.608 55.149 0.459 RESID 63 (H): CB 29.365 29.365 31.217 -1.852 RESID 63 (H): H 8.619 8.619 8.138 0.481 N HA C CA CB H RESID 3 (E): 4.378 0.293 1.216 -0.429 1.308 0.307 RESID 4 (G): 2.284 ----- 0.378 0.504 ----- 0.219 RESID 5 (G): -3.022 ----- -0.312 0.754 ----- 0.133 RESID 6 (D): -4.176 -0.086 -1.122 0.125 -0.770 -0.028 RESID 7 (F): 1.849 0.390 1.495 -0.126 1.294 0.661 RESID 8 (D): -0.173 -0.166 0.701 0.585 -0.615 0.150 RESID 9 (N): -0.710 -0.172 0.559 0.786 -0.247 0.083 RESID 10 (Y): 0.844 0.669 0.834 -0.973 1.572 -0.315 RESID 11 (Y): 7.669 0.418 0.261 -0.321 3.377 0.394 RESID 12 (G): 4.535 ----- 0.658 -0.470 ----- -0.786 RESID 13 (A): 1.334 0.061 0.876 -0.322 0.648 -0.193 RESID 14 (D): 1.529 0.413 0.175 -1.472 -0.016 -0.476 RESID 15 (N): 0.931 -0.090 0.105 -0.255 0.978 -0.113 RESID 16 (Q): -0.553 -0.032 -0.140 -0.903 -0.512 0.181 RESID 17 (S): 3.225 -0.106 0.890 -0.155 0.657 -0.020 RESID 18 (E): 0.922 -0.024 0.311 -1.531 -0.720 -0.080 RESID 19 (C): 1.649 0.104 0.836 -0.078 0.508 0.600 RESID 20 (E): -3.581 0.785 0.004 -0.038 1.636 -0.477 RESID 21 (Y): 5.239 0.437 -0.225 -2.691 2.201 -0.646 RESID 22 (T): 3.314 -0.561 1.145 0.020 -1.236 -0.529 RESID 23 (D): 0.695 -0.103 -0.330 -0.846 -1.445 -0.161 RESID 24 (W): 3.463 -0.025 0.943 -0.503 0.875 -0.548 RESID 25 (K): 3.461 -0.130 1.548 2.820 1.301 0.337 RESID 26 (S): -0.351 0.414 0.457 -0.637 2.621 0.425 RESID 27 (S): 2.155 -0.256 1.436 2.289 -0.321 -0.268 RESID 28 (G): 2.233 ----- 1.471 0.200 ----- -0.025 RESID 29 (A): 0.630 -0.074 1.208 1.055 0.312 -0.130 RESID 30 (L): 3.064 -0.552 ----- 1.970 0.046 0.038 RESID 31 (I): -5.424 -0.264 ----- 1.536 -0.513 0.010 RESID 32 (P): ----- -0.299 2.884 2.778 0.860 ----- RESID 33 (A): -1.284 -0.382 1.326 2.726 -1.985 -0.173 RESID 34 (I): -1.617 -0.347 0.792 1.565 -1.964 0.794 RESID 35 (Y): 0.073 -0.129 1.001 0.450 -0.507 0.857 RESID 36 (M): 1.191 -0.204 0.924 1.420 -0.264 0.255 RESID 37 (L): 2.525 -0.087 -0.117 1.900 0.257 -0.067 RESID 38 (V): 0.664 -0.530 1.396 2.530 -0.952 0.707 RESID 39 (F): 0.479 -0.176 3.664 2.217 0.635 0.548 RESID 40 (L): 2.066 -0.369 4.049 3.346 -0.831 1.317 RESID 41 (L): 0.907 -0.304 0.760 1.750 -0.808 1.008 RESID 42 (G): 0.164 ----- 0.929 0.570 ----- 0.477 RESID 43 (T): -0.670 0.063 1.688 1.955 0.619 0.617 RESID 44 (T): -3.690 0.320 0.513 -0.702 2.883 -0.706 RESID 45 (G): 0.358 ----- 0.324 1.099 ----- 0.229 RESID 46 (N): -4.314 -0.067 0.828 0.571 0.285 -0.320 RESID 47 (G): 1.562 ----- 0.504 1.455 ----- 0.185 RESID 48 (L): 0.806 -0.409 3.307 1.395 0.010 -0.121 RESID 49 (V): 2.487 -0.228 1.774 2.326 -1.313 0.341 RESID 50 (L): -1.901 -0.517 ----- 1.473 -0.351 -0.080 RESID 51 (W): -3.096 0.302 -0.522 -0.521 1.151 -0.405 RESID 52 (T): -3.177 -0.067 0.366 1.411 0.767 0.502 RESID 53 (V): -0.401 0.169 0.075 -0.284 0.136 -0.428 RESID 54 (F): 2.197 -0.049 ----- 1.426 0.727 0.746 RESID 55 (R): -3.199 -0.080 ----- -0.313 -0.780 -0.055 RESID 56 (K): -0.778 0.094 ----- -1.409 1.301 -0.582 RESID 57 (K): 0.798 0.249 -0.589 -1.289 0.132 0.267 RESID 58 (G): 3.434 ----- -0.016 0.880 ----- 0.530 RESID 59 (H): -0.650 0.738 0.123 -1.690 2.210 0.012 RESID 60 (H): 5.810 0.835 0.234 -1.471 1.899 0.780 RESID 61 (H): 6.766 0.692 -0.783 -0.689 0.457 1.265 RESID 62 (H): -1.246 0.479 -2.257 -3.302 -1.005 0.292 RESID 63 (H): 4.948 0.050 -1.641 0.459 -1.852 0.481 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 61 Average Difference: -0.786 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 65 Average Difference: -0.014 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 56 Average Difference: -0.659 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.450 ppm Count: 62 Average Difference: -0.398 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 54 Average Difference: -0.273 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 61 Average Difference: -0.136 +/- 0.476 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.957 2.588 RESID 2 (E): HA 4.386 4.386 4.338 0.048 RESID 2 (E): C 175.742 175.742 176.682 -0.940 RESID 2 (E): CA 56.363 56.363 56.333 0.030 RESID 2 (E): CB 29.755 29.755 30.290 -0.534 RESID 2 (E): H 8.765 8.765 8.400 0.365 RESID 3 (E): N 122.227 122.227 120.381 1.846 RESID 3 (E): HA 4.333 4.333 4.476 -0.143 RESID 3 (E): C 176.636 176.636 176.066 0.570 RESID 3 (E): CA 56.488 56.488 56.314 0.174 RESID 3 (E): CB 29.757 29.757 29.895 -0.138 RESID 3 (E): H 8.550 8.550 8.295 0.255 RESID 4 (G): N 110.108 110.108 109.325 0.783 RESID 4 (G): C 174.548 174.548 174.326 0.222 RESID 4 (G): CA 45.475 45.475 44.854 0.621 RESID 4 (G): H 8.453 8.453 8.440 0.013 RESID 5 (G): N 108.466 108.466 108.953 -0.487 RESID 5 (G): C 173.790 173.790 174.024 -0.234 RESID 5 (G): CA 45.364 45.364 44.656 0.708 RESID 5 (G): H 8.168 8.168 7.954 0.214 RESID 6 (D): N 119.764 119.764 119.962 -0.198 RESID 6 (D): HA 4.583 4.583 4.238 0.345 RESID 6 (D): C 175.811 175.811 174.450 1.361 RESID 6 (D): CA 53.992 53.992 55.231 -1.239 RESID 6 (D): CB 40.257 40.257 40.216 0.041 RESID 6 (D): H 8.187 8.187 8.667 -0.480 RESID 7 (F): N 119.941 119.941 117.701 2.240 RESID 7 (F): HA 4.566 4.566 4.852 -0.286 RESID 7 (F): C 175.636 175.636 174.122 1.514 RESID 7 (F): CA 58.071 58.071 57.192 0.879 RESID 7 (F): CB 39.319 39.319 39.820 -0.501 RESID 7 (F): H 8.103 8.103 7.977 0.126 RESID 8 (D): N 120.418 120.418 120.302 0.116 RESID 8 (D): HA 4.537 4.537 4.290 0.247 RESID 8 (D): C 175.548 175.548 174.570 0.978 RESID 8 (D): CA 54.373 54.373 54.639 -0.265 RESID 8 (D): CB 40.386 40.386 41.283 -0.897 RESID 8 (D): H 8.177 8.177 7.920 0.257 RESID 9 (N): N 118.260 118.260 117.979 0.281 RESID 9 (N): HA 4.587 4.587 4.723 -0.136 RESID 9 (N): C 174.782 174.782 174.588 0.194 RESID 9 (N): CA 53.397 53.397 53.968 -0.571 RESID 9 (N): CB 38.762 38.762 39.665 -0.903 RESID 9 (N): H 8.057 8.057 8.132 -0.075 RESID 10 (Y): N 120.145 120.145 116.443 3.702 RESID 10 (Y): HA 4.439 4.439 4.796 -0.357 RESID 10 (Y): C 175.520 175.520 175.484 0.036 RESID 10 (Y): CA 58.369 58.369 55.749 2.620 RESID 10 (Y): CB 38.749 38.749 37.821 0.928 RESID 10 (Y): H 7.951 7.951 7.786 0.165 RESID 11 (Y): N 121.223 121.223 122.402 -1.179 RESID 11 (Y): HA 4.499 4.499 4.489 0.010 RESID 11 (Y): C 175.974 175.974 175.564 0.410 RESID 11 (Y): CA 58.073 58.073 58.033 0.040 RESID 11 (Y): CB 38.671 38.671 36.528 2.143 RESID 11 (Y): H 7.971 7.971 8.103 -0.132 RESID 12 (G): N 109.861 109.861 108.629 1.232 RESID 12 (G): C 173.775 173.775 173.119 0.656 RESID 12 (G): CA 45.380 45.380 46.287 -0.907 RESID 12 (G): H 7.769 7.769 7.966 -0.197 RESID 13 (A): N 123.378 123.378 122.914 0.464 RESID 13 (A): HA 4.302 4.302 4.693 -0.391 RESID 13 (A): C 177.509 177.509 175.804 1.705 RESID 13 (A): CA 52.627 52.627 52.625 0.002 RESID 13 (A): CB 19.444 19.444 18.360 1.084 RESID 13 (A): H 7.975 7.975 8.011 -0.036 RESID 14 (D): N 118.494 118.494 121.485 -2.991 RESID 14 (D): HA 4.634 4.634 4.677 -0.043 RESID 14 (D): C 175.747 175.747 176.412 -0.665 RESID 14 (D): CA 54.002 54.002 54.674 -0.672 RESID 14 (D): CB 40.162 40.162 41.656 -1.494 RESID 14 (D): H 8.307 8.307 8.667 -0.360 RESID 15 (N): N 118.834 118.834 116.071 2.763 RESID 15 (N): HA 4.662 4.662 4.811 -0.149 RESID 15 (N): C 175.258 175.258 175.011 0.247 RESID 15 (N): CA 53.515 53.515 53.491 0.024 RESID 15 (N): CB 38.757 38.757 38.641 0.116 RESID 15 (N): H 8.221 8.221 8.033 0.188 RESID 16 (Q): N 120.413 120.413 119.194 1.219 RESID 16 (Q): HA 4.355 4.355 4.236 0.119 RESID 16 (Q): C 176.096 176.096 175.761 0.335 RESID 16 (Q): CA 56.240 56.240 57.149 -0.909 RESID 16 (Q): CB 29.370 29.370 28.999 0.371 RESID 16 (Q): H 8.295 8.295 8.540 -0.245 RESID 17 (S): N 116.692 116.692 112.075 4.617 RESID 17 (S): HA 4.428 4.428 4.569 -0.141 RESID 17 (S): C 174.523 174.523 173.307 1.216 RESID 17 (S): CA 58.683 58.683 57.811 0.872 RESID 17 (S): CB 63.794 63.794 63.343 0.451 RESID 17 (S): H 8.267 8.267 7.679 0.588 RESID 18 (E): N 122.142 122.142 122.860 -0.718 RESID 18 (E): HA 4.363 4.363 4.456 -0.093 RESID 18 (E): C 175.937 175.937 176.847 -0.910 RESID 18 (E): CA 56.305 56.305 56.552 -0.247 RESID 18 (E): CB 29.506 29.506 31.301 -1.795 RESID 18 (E): H 8.330 8.330 8.521 -0.191 RESID 19 (C): N 120.077 120.077 123.825 -3.748 RESID 19 (C): HA 4.432 4.432 4.215 0.217 RESID 19 (C): C 174.442 174.442 174.614 -0.172 RESID 19 (C): CA 58.613 58.613 60.368 -1.755 RESID 19 (C): CB 27.999 27.999 27.301 0.698 RESID 19 (C): H 8.276 8.276 9.272 -0.996 RESID 20 (E): N 123.369 123.369 118.508 4.861 RESID 20 (E): HA 4.303 4.303 4.316 -0.013 RESID 20 (E): C 175.858 175.858 175.960 -0.102 RESID 20 (E): CA 56.457 56.457 56.300 0.157 RESID 20 (E): CB 29.150 29.150 29.630 -0.480 RESID 20 (E): H 8.400 8.400 7.940 0.460 RESID 21 (Y): N 119.980 119.980 120.278 -0.298 RESID 21 (Y): HA 4.544 4.544 4.621 -0.077 RESID 21 (Y): C 175.669 175.669 175.749 -0.080 RESID 21 (Y): CA 58.103 58.103 57.439 0.664 RESID 21 (Y): CB 38.677 38.677 37.882 0.795 RESID 21 (Y): H 7.991 7.991 7.965 0.026 RESID 22 (T): N 113.984 113.984 110.204 3.780 RESID 22 (T): HA 4.164 4.164 4.232 -0.068 RESID 22 (T): C 174.259 174.259 173.438 0.821 RESID 22 (T): CA 62.381 62.381 63.483 -1.102 RESID 22 (T): CB 69.551 69.551 67.684 1.867 RESID 22 (T): H 7.821 7.821 8.239 -0.418 RESID 23 (D): N 121.930 121.930 118.884 3.046 RESID 23 (D): HA 4.671 4.671 4.908 -0.237 RESID 23 (D): C 176.164 176.164 176.686 -0.522 RESID 23 (D): CA 53.681 53.681 54.121 -0.440 RESID 23 (D): CB 39.606 39.606 42.323 -2.717 RESID 23 (D): H 8.106 8.106 8.654 -0.548 RESID 24 (W): N 121.947 121.947 120.232 1.715 RESID 24 (W): HA 4.482 4.482 4.623 -0.141 RESID 24 (W): C 176.496 176.496 175.827 0.669 RESID 24 (W): CA 58.238 58.238 59.190 -0.952 RESID 24 (W): CB 29.189 29.189 28.575 0.615 RESID 24 (W): H 7.991 7.991 8.428 -0.437 RESID 25 (K): N 119.673 119.673 117.734 1.939 RESID 25 (K): HA 3.989 3.989 4.135 -0.146 RESID 25 (K): C 176.770 176.770 176.340 0.430 RESID 25 (K): CA 57.467 57.467 55.794 1.673 RESID 25 (K): CB 31.953 31.953 30.427 1.526 RESID 25 (K): H 7.588 7.588 7.203 0.385 RESID 26 (S): N 114.157 114.157 116.192 -2.035 RESID 26 (S): HA 4.462 4.462 4.443 0.019 RESID 26 (S): C 175.126 175.126 175.735 -0.609 RESID 26 (S): CA 58.673 58.673 59.942 -1.269 RESID 26 (S): CB 63.801 63.801 63.909 -0.108 RESID 26 (S): H 7.823 7.823 7.271 0.552 RESID 27 (S): N 117.353 117.353 117.430 -0.077 RESID 27 (S): HA 4.288 4.288 4.321 -0.033 RESID 27 (S): C 175.598 175.598 175.897 -0.299 RESID 27 (S): CA 60.216 60.216 60.249 -0.033 RESID 27 (S): CB 63.684 63.684 62.970 0.714 RESID 27 (S): H 8.178 8.178 7.672 0.506 RESID 28 (G): N 110.249 110.249 106.703 3.546 RESID 28 (G): C 174.667 174.667 173.123 1.544 RESID 28 (G): CA 46.276 46.276 44.886 1.390 RESID 28 (G): H 8.359 8.359 8.407 -0.048 RESID 29 (A): N 121.959 121.959 121.297 0.662 RESID 29 (A): HA 4.328 4.328 4.465 -0.137 RESID 29 (A): C 177.873 177.873 176.610 1.263 RESID 29 (A): CA 53.261 53.261 52.654 0.607 RESID 29 (A): CB 19.637 19.637 19.584 0.053 RESID 29 (A): H 7.931 7.931 7.699 0.232 RESID 30 (L): N 117.460 117.460 117.777 -0.317 RESID 30 (L): HA 4.208 4.208 4.528 -0.320 RESID 30 (L): CA 57.392 57.392 55.750 1.642 RESID 30 (L): CB 42.605 42.605 43.004 -0.399 RESID 30 (L): H 7.924 7.924 7.733 0.191 RESID 31 (I): N 117.379 117.379 119.336 -1.957 RESID 31 (I): HA 3.923 3.923 4.226 -0.303 RESID 31 (I): CA 66.011 66.011 63.676 2.335 RESID 31 (I): CB 35.223 35.223 36.853 -1.630 RESID 31 (I): H 8.100 8.100 7.436 0.664 RESID 32 (P): HA 4.318 4.318 4.649 -0.331 RESID 32 (P): C 178.706 178.706 176.874 1.832 RESID 32 (P): CA 66.031 66.031 63.926 2.105 RESID 32 (P): CB 31.267 31.267 31.102 0.165 RESID 33 (A): N 119.040 119.040 120.874 -1.834 RESID 33 (A): HA 4.195 4.195 4.373 -0.178 RESID 33 (A): C 179.052 179.052 177.208 1.844 RESID 33 (A): CA 55.393 55.393 53.200 2.193 RESID 33 (A): CB 18.531 18.531 18.592 -0.061 RESID 33 (A): H 7.462 7.462 8.385 -0.923 RESID 34 (I): N 118.037 118.037 113.041 4.996 RESID 34 (I): HA 3.722 3.722 4.192 -0.470 RESID 34 (I): C 177.827 177.827 177.121 0.706 RESID 34 (I): CA 65.023 65.023 61.977 3.046 RESID 34 (I): CB 37.341 37.341 38.829 -1.488 RESID 34 (I): H 8.176 8.176 7.325 0.851 RESID 35 (Y): N 118.783 118.783 120.958 -2.175 RESID 35 (Y): HA 4.145 4.145 4.146 -0.001 RESID 35 (Y): C 178.062 178.062 177.807 0.255 RESID 35 (Y): CA 61.548 61.548 63.280 -1.732 RESID 35 (Y): CB 37.742 37.742 38.440 -0.698 RESID 35 (Y): H 8.306 8.306 7.688 0.618 RESID 36 (M): N 118.068 118.068 118.120 -0.052 RESID 36 (M): HA 4.317 4.317 4.242 0.075 RESID 36 (M): C 178.183 178.183 178.453 -0.270 RESID 36 (M): CA 58.533 58.533 58.560 -0.027 RESID 36 (M): CB 32.288 32.288 31.496 0.792 RESID 36 (M): H 8.090 8.090 7.863 0.227 RESID 37 (L): N 120.316 120.316 117.854 2.462 RESID 37 (L): HA 4.115 4.115 4.108 0.007 RESID 37 (L): C 178.353 178.353 178.343 0.010 RESID 37 (L): CA 58.330 58.330 57.777 0.553 RESID 37 (L): CB 41.914 41.914 41.089 0.825 RESID 37 (L): H 8.106 8.106 8.452 -0.346 RESID 38 (V): N 118.385 118.385 117.137 1.248 RESID 38 (V): HA 3.529 3.529 3.811 -0.282 RESID 38 (V): C 178.216 178.216 177.409 0.807 RESID 38 (V): CA 67.042 67.042 64.971 2.071 RESID 38 (V): CB 31.625 31.625 32.373 -0.748 RESID 38 (V): H 8.305 8.305 7.062 1.243 RESID 39 (F): N 120.216 120.216 120.499 -0.283 RESID 39 (F): HA 4.261 4.261 4.190 0.071 RESID 39 (F): C 178.597 178.597 175.849 2.748 RESID 39 (F): CA 61.320 61.320 62.524 -1.204 RESID 39 (F): CB 38.889 38.889 39.667 -0.778 RESID 39 (F): H 8.196 8.196 8.487 -0.291 RESID 40 (L): N 120.772 120.772 117.332 3.440 RESID 40 (L): HA 4.050 4.050 4.522 -0.472 RESID 40 (L): C 179.666 179.666 175.627 4.039 RESID 40 (L): CA 57.906 57.906 54.315 3.591 RESID 40 (L): CB 42.340 42.340 40.969 1.371 RESID 40 (L): H 8.452 8.452 7.708 0.744 RESID 41 (L): N 119.185 119.185 121.022 -1.837 RESID 41 (L): HA 4.099 4.099 4.526 -0.427 RESID 41 (L): C 178.878 178.878 177.544 1.334 RESID 41 (L): CA 57.386 57.386 55.514 1.872 RESID 41 (L): CB 41.855 41.855 44.369 -2.514 RESID 41 (L): H 8.435 8.435 7.828 0.607 RESID 42 (G): N 105.718 105.718 106.459 -0.741 RESID 42 (G): C 174.908 174.908 173.887 1.021 RESID 42 (G): CA 46.642 46.642 45.864 0.778 RESID 42 (G): H 8.208 8.208 8.507 -0.299 RESID 43 (T): N 111.959 111.959 113.393 -1.434 RESID 43 (T): HA 4.348 4.348 4.368 -0.020 RESID 43 (T): C 175.665 175.665 175.076 0.589 RESID 43 (T): CA 63.097 63.097 61.822 1.275 RESID 43 (T): CB 69.867 69.867 69.638 0.229 RESID 43 (T): H 7.789 7.789 7.367 0.422 RESID 44 (T): N 113.271 113.271 117.088 -3.817 RESID 44 (T): HA 4.308 4.308 3.979 0.329 RESID 44 (T): C 175.754 175.754 175.395 0.359 RESID 44 (T): CA 63.194 63.194 63.647 -0.453 RESID 44 (T): CB 70.171 70.171 67.586 2.585 RESID 44 (T): H 7.833 7.833 8.309 -0.476 RESID 45 (G): N 109.879 109.879 108.422 1.457 RESID 45 (G): C 175.221 175.221 173.945 1.276 RESID 45 (G): CA 46.539 46.539 44.917 1.622 RESID 45 (G): H 8.259 8.259 8.052 0.207 RESID 46 (N): N 117.998 117.998 117.280 0.718 RESID 46 (N): HA 4.612 4.612 4.856 -0.244 RESID 46 (N): C 176.215 176.215 176.047 0.168 RESID 46 (N): CA 54.840 54.840 53.841 0.999 RESID 46 (N): CB 38.566 38.566 40.217 -1.651 RESID 46 (N): H 8.235 8.235 8.201 0.034 RESID 47 (G): N 106.990 106.990 107.295 -0.305 RESID 47 (G): C 174.659 174.659 174.153 0.506 RESID 47 (G): CA 46.979 46.979 45.302 1.677 RESID 47 (G): H 8.425 8.425 8.550 -0.125 RESID 48 (L): N 120.699 120.699 118.856 1.843 RESID 48 (L): HA 4.300 4.300 4.917 -0.617 RESID 48 (L): C 179.482 179.482 176.124 3.358 RESID 48 (L): CA 57.445 57.445 54.068 3.377 RESID 48 (L): CB 41.566 41.566 41.943 -0.377 RESID 48 (L): H 7.956 7.956 7.599 0.357 RESID 49 (V): N 120.101 120.101 117.212 2.889 RESID 49 (V): HA 3.879 3.879 4.298 -0.419 RESID 49 (V): C 177.535 177.535 176.711 0.824 RESID 49 (V): CA 65.862 65.862 64.154 1.708 RESID 49 (V): CB 31.779 31.779 34.807 -3.028 RESID 49 (V): H 7.919 7.919 7.706 0.213 RESID 50 (L): N 119.268 119.268 117.898 1.370 RESID 50 (L): HA 4.043 4.043 4.682 -0.639 RESID 50 (L): CA 57.845 57.845 57.005 0.840 RESID 50 (L): CB 41.877 41.877 42.268 -0.391 RESID 50 (L): H 7.731 7.731 7.434 0.297 RESID 51 (W): N 118.033 118.033 122.294 -4.261 RESID 51 (W): HA 4.592 4.592 4.695 -0.103 RESID 51 (W): C 177.302 177.302 176.749 0.553 RESID 51 (W): CA 59.789 59.789 59.814 -0.025 RESID 51 (W): CB 30.207 30.207 29.694 0.513 RESID 51 (W): H 8.070 8.070 7.756 0.314 RESID 52 (T): N 113.014 113.014 113.634 -0.620 RESID 52 (T): HA 3.746 3.746 3.372 0.374 RESID 52 (T): C 176.361 176.361 175.949 0.412 RESID 52 (T): CA 66.443 66.443 64.644 1.799 RESID 52 (T): CB 69.017 69.017 68.693 0.324 RESID 52 (T): H 8.101 8.101 7.787 0.314 RESID 53 (V): N 120.231 120.231 121.250 -1.019 RESID 53 (V): HA 3.678 3.678 3.647 0.031 RESID 53 (V): C 177.482 177.482 176.606 0.876 RESID 53 (V): CA 66.158 66.158 66.282 -0.124 RESID 53 (V): CB 31.767 31.767 31.437 0.330 RESID 53 (V): H 7.905 7.905 8.052 -0.147 RESID 54 (F): N 118.609 118.609 116.430 2.179 RESID 54 (F): HA 4.233 4.233 4.581 -0.348 RESID 54 (F): CA 60.666 60.666 58.351 2.315 RESID 54 (F): CB 39.258 39.258 39.481 -0.223 RESID 54 (F): H 8.025 8.025 7.465 0.560 RESID 55 (R): N 117.305 117.305 120.170 -2.865 RESID 55 (R): HA 3.808 3.808 3.140 0.668 RESID 55 (R): CA 57.710 57.710 57.423 0.287 RESID 55 (R): CB 29.663 29.663 29.416 0.247 RESID 55 (R): H 8.025 8.025 7.349 0.676 RESID 56 (K): N 118.321 118.321 119.185 -0.864 RESID 56 (K): HA 4.170 4.170 3.784 0.386 RESID 56 (K): CA 57.440 57.440 58.876 -1.436 RESID 56 (K): CB 32.929 32.929 31.343 1.586 RESID 56 (K): H 7.717 7.717 8.079 -0.362 RESID 57 (K): N 118.349 118.349 117.092 1.257 RESID 57 (K): HA 4.289 4.289 4.053 0.236 RESID 57 (K): C 176.891 176.891 176.286 0.605 RESID 57 (K): CA 56.373 56.373 57.941 -1.568 RESID 57 (K): CB 32.864 32.864 33.050 -0.186 RESID 57 (K): H 7.872 7.872 7.723 0.149 RESID 58 (G): N 107.442 107.442 104.896 2.546 RESID 58 (G): C 173.263 173.263 173.008 0.255 RESID 58 (G): CA 45.557 45.557 44.415 1.142 RESID 58 (G): H 8.060 8.060 7.919 0.141 RESID 59 (H): N 116.928 116.928 118.294 -1.366 RESID 59 (H): HA 4.668 4.668 3.882 0.786 RESID 59 (H): C 173.935 173.935 174.495 -0.560 RESID 59 (H): CA 55.085 55.085 56.572 -1.487 RESID 59 (H): CB 29.223 29.223 27.179 2.044 RESID 59 (H): H 8.076 8.076 7.833 0.243 RESID 60 (H): N 119.187 119.187 116.802 2.385 RESID 60 (H): HA 4.671 4.671 4.103 0.568 RESID 60 (H): C 173.926 173.926 173.762 0.164 RESID 60 (H): CA 55.429 55.429 57.773 -2.345 RESID 60 (H): CB 29.157 29.157 29.045 0.112 RESID 60 (H): H 8.547 8.547 8.579 -0.032 RESID 61 (H): N 120.017 120.017 116.011 4.006 RESID 61 (H): HA 4.667 4.667 4.451 0.216 RESID 61 (H): C 173.994 173.994 172.886 1.108 RESID 61 (H): CA 55.433 55.433 54.259 1.174 RESID 61 (H): CB 29.201 29.201 32.564 -3.363 RESID 61 (H): H 8.662 8.662 7.371 1.291 RESID 62 (H): N 120.463 120.463 118.281 2.182 RESID 62 (H): HA 4.657 4.657 5.111 -0.454 RESID 62 (H): C 173.939 173.939 173.933 0.006 RESID 62 (H): CA 55.376 55.376 55.817 -0.441 RESID 62 (H): CB 29.291 29.291 29.922 -0.631 RESID 62 (H): H 8.729 8.729 8.328 0.401 RESID 63 (H): N 120.370 120.370 125.031 -4.661 RESID 63 (H): HA 4.658 4.658 4.718 -0.060 RESID 63 (H): C 173.564 173.564 174.095 -0.531 RESID 63 (H): CA 55.608 55.608 55.524 0.084 RESID 63 (H): CB 29.365 29.365 31.453 -2.088 RESID 63 (H): H 8.619 8.619 8.080 0.539 N HA C CA CB H RESID 3 (E): 1.846 -0.143 0.570 0.174 -0.138 0.255 RESID 4 (G): 0.783 ----- 0.222 0.621 ----- 0.013 RESID 5 (G): -0.487 ----- -0.234 0.708 ----- 0.214 RESID 6 (D): -0.198 0.345 1.361 -1.239 0.041 -0.480 RESID 7 (F): 2.240 -0.286 1.514 0.879 -0.501 0.126 RESID 8 (D): 0.116 0.247 0.978 -0.265 -0.897 0.257 RESID 9 (N): 0.281 -0.136 0.194 -0.571 -0.903 -0.075 RESID 10 (Y): 3.702 -0.357 0.036 2.620 0.928 0.165 RESID 11 (Y): -1.179 0.010 0.410 0.040 2.143 -0.132 RESID 12 (G): 1.232 ----- 0.656 -0.907 ----- -0.197 RESID 13 (A): 0.464 -0.391 1.705 0.002 1.084 -0.036 RESID 14 (D): -2.991 -0.043 -0.665 -0.672 -1.494 -0.360 RESID 15 (N): 2.763 -0.149 0.247 0.024 0.116 0.188 RESID 16 (Q): 1.219 0.119 0.335 -0.909 0.371 -0.245 RESID 17 (S): 4.617 -0.141 1.216 0.872 0.451 0.588 RESID 18 (E): -0.718 -0.093 -0.910 -0.247 -1.795 -0.191 RESID 19 (C): -3.748 0.217 -0.172 -1.755 0.698 -0.996 RESID 20 (E): 4.861 -0.013 -0.102 0.157 -0.480 0.460 RESID 21 (Y): -0.298 -0.077 -0.080 0.664 0.795 0.026 RESID 22 (T): 3.780 -0.068 0.821 -1.102 1.867 -0.418 RESID 23 (D): 3.046 -0.237 -0.522 -0.440 -2.717 -0.548 RESID 24 (W): 1.715 -0.141 0.669 -0.952 0.615 -0.437 RESID 25 (K): 1.939 -0.146 0.430 1.673 1.526 0.385 RESID 26 (S): -2.035 0.019 -0.609 -1.269 -0.108 0.552 RESID 27 (S): -0.077 -0.033 -0.299 -0.033 0.714 0.506 RESID 28 (G): 3.546 ----- 1.544 1.390 ----- -0.048 RESID 29 (A): 0.662 -0.137 1.263 0.607 0.053 0.232 RESID 30 (L): -0.317 -0.320 ----- 1.642 -0.399 0.191 RESID 31 (I): -1.957 -0.303 ----- 2.335 -1.630 0.664 RESID 32 (P): ----- -0.331 1.832 2.105 0.165 ----- RESID 33 (A): -1.834 -0.178 1.844 2.193 -0.061 -0.923 RESID 34 (I): 4.996 -0.470 0.706 3.046 -1.488 0.851 RESID 35 (Y): -2.175 -0.001 0.255 -1.732 -0.698 0.618 RESID 36 (M): -0.052 0.075 -0.270 -0.027 0.792 0.227 RESID 37 (L): 2.462 0.007 0.010 0.553 0.825 -0.346 RESID 38 (V): 1.248 -0.282 0.807 2.071 -0.748 1.243 RESID 39 (F): -0.283 0.071 2.748 -1.204 -0.778 -0.291 RESID 40 (L): 3.440 -0.472 4.039 3.591 1.371 0.744 RESID 41 (L): -1.837 -0.427 1.334 1.872 -2.514 0.607 RESID 42 (G): -0.741 ----- 1.021 0.778 ----- -0.299 RESID 43 (T): -1.434 -0.020 0.589 1.275 0.229 0.422 RESID 44 (T): -3.817 0.329 0.359 -0.453 2.585 -0.476 RESID 45 (G): 1.457 ----- 1.276 1.622 ----- 0.207 RESID 46 (N): 0.718 -0.244 0.168 0.999 -1.651 0.034 RESID 47 (G): -0.305 ----- 0.506 1.677 ----- -0.125 RESID 48 (L): 1.843 -0.617 3.358 3.377 -0.377 0.357 RESID 49 (V): 2.889 -0.419 0.824 1.708 -3.028 0.213 RESID 50 (L): 1.370 -0.639 ----- 0.840 -0.391 0.297 RESID 51 (W): -4.261 -0.103 0.553 -0.025 0.513 0.314 RESID 52 (T): -0.620 0.374 0.412 1.799 0.324 0.314 RESID 53 (V): -1.019 0.031 0.876 -0.124 0.330 -0.147 RESID 54 (F): 2.179 -0.348 ----- 2.315 -0.223 0.560 RESID 55 (R): -2.865 0.668 ----- 0.287 0.247 0.676 RESID 56 (K): -0.864 0.386 ----- -1.436 1.586 -0.362 RESID 57 (K): 1.257 0.236 0.605 -1.568 -0.186 0.149 RESID 58 (G): 2.546 ----- 0.255 1.142 ----- 0.141 RESID 59 (H): -1.366 0.786 -0.560 -1.487 2.044 0.243 RESID 60 (H): 2.385 0.568 0.164 -2.345 0.112 -0.032 RESID 61 (H): 4.006 0.216 1.108 1.174 -3.363 1.291 RESID 62 (H): 2.182 -0.454 0.006 -0.441 -0.631 0.401 RESID 63 (H): -4.661 -0.060 -0.531 0.084 -2.088 0.539 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 61 Average Difference: -0.561 +/- 2.323 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 65 Average Difference: 0.050 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 56 Average Difference: -0.606 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 62 Average Difference: -0.447 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 54 Average Difference: 0.135 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 61 Average Difference: -0.139 +/- 0.448 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 123.538 0.007 RESID 2 (E): HA 4.386 4.386 4.204 0.182 RESID 2 (E): C 175.742 175.742 175.900 -0.158 RESID 2 (E): CA 56.363 56.363 56.939 -0.576 RESID 2 (E): CB 29.755 29.755 29.276 0.479 RESID 2 (E): H 8.765 8.765 8.894 -0.129 RESID 3 (E): N 122.227 122.227 121.505 0.722 RESID 3 (E): HA 4.333 4.333 4.280 0.053 RESID 3 (E): C 176.636 176.636 177.377 -0.741 RESID 3 (E): CA 56.488 56.488 57.125 -0.637 RESID 3 (E): CB 29.757 29.757 30.109 -0.352 RESID 3 (E): H 8.550 8.550 8.724 -0.174 RESID 4 (G): N 110.108 110.108 107.757 2.351 RESID 4 (G): C 174.548 174.548 175.140 -0.592 RESID 4 (G): CA 45.475 45.475 44.602 0.873 RESID 4 (G): H 8.453 8.453 8.089 0.364 RESID 5 (G): N 108.466 108.466 110.922 -2.456 RESID 5 (G): C 173.790 173.790 173.440 0.350 RESID 5 (G): CA 45.364 45.364 46.330 -0.966 RESID 5 (G): H 8.168 8.168 8.361 -0.193 RESID 6 (D): N 119.764 119.764 122.163 -2.399 RESID 6 (D): HA 4.583 4.583 4.845 -0.262 RESID 6 (D): C 175.811 175.811 175.856 -0.045 RESID 6 (D): CA 53.992 53.992 53.639 0.353 RESID 6 (D): CB 40.257 40.257 41.345 -1.088 RESID 6 (D): H 8.187 8.187 8.411 -0.224 RESID 7 (F): N 119.941 119.941 119.695 0.246 RESID 7 (F): HA 4.566 4.566 3.980 0.586 RESID 7 (F): C 175.636 175.636 173.657 1.979 RESID 7 (F): CA 58.071 58.071 59.309 -1.238 RESID 7 (F): CB 39.319 39.319 37.963 1.356 RESID 7 (F): H 8.103 8.103 7.837 0.266 RESID 8 (D): N 120.418 120.418 117.560 2.858 RESID 8 (D): HA 4.537 4.537 4.753 -0.216 RESID 8 (D): C 175.548 175.548 174.988 0.560 RESID 8 (D): CA 54.373 54.373 54.115 0.258 RESID 8 (D): CB 40.386 40.386 41.809 -1.423 RESID 8 (D): H 8.177 8.177 8.544 -0.367 RESID 9 (N): N 118.260 118.260 118.907 -0.647 RESID 9 (N): HA 4.587 4.587 4.748 -0.161 RESID 9 (N): C 174.782 174.782 176.012 -1.230 RESID 9 (N): CA 53.397 53.397 52.996 0.401 RESID 9 (N): CB 38.762 38.762 39.488 -0.726 RESID 9 (N): H 8.057 8.057 7.890 0.167 RESID 10 (Y): N 120.145 120.145 120.086 0.059 RESID 10 (Y): HA 4.439 4.439 4.262 0.177 RESID 10 (Y): C 175.520 175.520 176.363 -0.843 RESID 10 (Y): CA 58.369 58.369 59.965 -1.597 RESID 10 (Y): CB 38.749 38.749 38.808 -0.059 RESID 10 (Y): H 7.951 7.951 8.299 -0.348 RESID 11 (Y): N 121.223 121.223 118.873 2.350 RESID 11 (Y): HA 4.499 4.499 4.181 0.318 RESID 11 (Y): C 175.974 175.974 175.984 -0.010 RESID 11 (Y): CA 58.073 58.073 59.584 -1.512 RESID 11 (Y): CB 38.671 38.671 35.889 2.782 RESID 11 (Y): H 7.971 7.971 8.041 -0.070 RESID 12 (G): N 109.861 109.861 112.162 -2.301 RESID 12 (G): C 173.775 173.775 173.022 0.753 RESID 12 (G): CA 45.380 45.380 45.337 0.043 RESID 12 (G): H 7.769 7.769 8.214 -0.445 RESID 13 (A): N 123.378 123.378 123.046 0.332 RESID 13 (A): HA 4.302 4.302 4.383 -0.081 RESID 13 (A): C 177.509 177.509 174.936 2.573 RESID 13 (A): CA 52.627 52.627 52.634 -0.007 RESID 13 (A): CB 19.444 19.444 19.427 0.017 RESID 13 (A): H 7.975 7.975 8.061 -0.086 RESID 14 (D): N 118.494 118.494 122.406 -3.912 RESID 14 (D): HA 4.634 4.634 4.571 0.063 RESID 14 (D): C 175.747 175.747 176.058 -0.311 RESID 14 (D): CA 54.002 54.002 54.364 -0.362 RESID 14 (D): CB 40.162 40.162 41.719 -1.557 RESID 14 (D): H 8.307 8.307 8.421 -0.114 RESID 15 (N): N 118.834 118.834 117.535 1.299 RESID 15 (N): HA 4.662 4.662 4.545 0.117 RESID 15 (N): C 175.258 175.258 175.580 -0.322 RESID 15 (N): CA 53.515 53.515 53.486 0.029 RESID 15 (N): CB 38.757 38.757 38.911 -0.154 RESID 15 (N): H 8.221 8.221 7.828 0.393 RESID 16 (Q): N 120.413 120.413 117.356 3.057 RESID 16 (Q): HA 4.355 4.355 4.082 0.273 RESID 16 (Q): C 176.096 176.096 175.174 0.922 RESID 16 (Q): CA 56.240 56.240 56.923 -0.683 RESID 16 (Q): CB 29.370 29.370 27.036 2.334 RESID 16 (Q): H 8.295 8.295 8.564 -0.269 RESID 17 (S): N 116.692 116.692 114.268 2.424 RESID 17 (S): HA 4.428 4.428 4.397 0.031 RESID 17 (S): C 174.523 174.523 173.502 1.021 RESID 17 (S): CA 58.683 58.683 58.227 0.456 RESID 17 (S): CB 63.794 63.794 63.835 -0.041 RESID 17 (S): H 8.267 8.267 7.884 0.383 RESID 18 (E): N 122.142 122.142 119.799 2.343 RESID 18 (E): HA 4.363 4.363 4.066 0.297 RESID 18 (E): C 175.937 175.937 175.815 0.122 RESID 18 (E): CA 56.305 56.305 57.695 -1.390 RESID 18 (E): CB 29.506 29.506 28.534 0.972 RESID 18 (E): H 8.330 8.330 8.593 -0.263 RESID 19 (C): N 120.077 120.077 113.677 6.400 RESID 19 (C): HA 4.432 4.432 4.929 -0.497 RESID 19 (C): C 174.442 174.442 174.934 -0.492 RESID 19 (C): CA 58.613 58.613 58.018 0.595 RESID 19 (C): CB 27.999 27.999 30.103 -2.104 RESID 19 (C): H 8.276 8.276 7.869 0.407 RESID 20 (E): N 123.369 123.369 122.303 1.066 RESID 20 (E): HA 4.303 4.303 4.028 0.275 RESID 20 (E): C 175.858 175.858 175.151 0.707 RESID 20 (E): CA 56.457 56.457 57.025 -0.568 RESID 20 (E): CB 29.150 29.150 28.275 0.875 RESID 20 (E): H 8.400 8.400 8.871 -0.471 RESID 21 (Y): N 119.980 119.980 120.904 -0.924 RESID 21 (Y): HA 4.544 4.544 4.620 -0.076 RESID 21 (Y): C 175.669 175.669 175.405 0.264 RESID 21 (Y): CA 58.103 58.103 59.807 -1.704 RESID 21 (Y): CB 38.677 38.677 41.660 -2.983 RESID 21 (Y): H 7.991 7.991 8.000 -0.009 RESID 22 (T): N 113.984 113.984 111.890 2.094 RESID 22 (T): HA 4.164 4.164 4.661 -0.497 RESID 22 (T): C 174.259 174.259 173.175 1.084 RESID 22 (T): CA 62.381 62.381 63.073 -0.692 RESID 22 (T): CB 69.551 69.551 69.238 0.313 RESID 22 (T): H 7.821 7.821 8.320 -0.499 RESID 23 (D): N 121.930 121.930 121.135 0.795 RESID 23 (D): HA 4.671 4.671 4.757 -0.086 RESID 23 (D): C 176.164 176.164 176.187 -0.023 RESID 23 (D): CA 53.681 53.681 54.175 -0.494 RESID 23 (D): CB 39.606 39.606 41.602 -1.996 RESID 23 (D): H 8.106 8.106 8.421 -0.315 RESID 24 (W): N 121.947 121.947 117.246 4.701 RESID 24 (W): HA 4.482 4.482 4.865 -0.383 RESID 24 (W): C 176.496 176.496 174.951 1.545 RESID 24 (W): CA 58.238 58.238 56.383 1.855 RESID 24 (W): CB 29.189 29.189 29.213 -0.024 RESID 24 (W): H 7.991 7.991 8.464 -0.473 RESID 25 (K): N 119.673 119.673 115.908 3.765 RESID 25 (K): HA 3.989 3.989 4.344 -0.355 RESID 25 (K): C 176.770 176.770 175.256 1.514 RESID 25 (K): CA 57.467 57.467 55.446 2.021 RESID 25 (K): CB 31.953 31.953 32.028 -0.075 RESID 25 (K): H 7.588 7.588 7.390 0.198 RESID 26 (S): N 114.157 114.157 114.624 -0.467 RESID 26 (S): HA 4.462 4.462 4.547 -0.085 RESID 26 (S): C 175.126 175.126 174.779 0.347 RESID 26 (S): CA 58.673 58.673 59.058 -0.385 RESID 26 (S): CB 63.801 63.801 63.614 0.187 RESID 26 (S): H 7.823 7.823 7.923 -0.100 RESID 27 (S): N 117.353 117.353 117.405 -0.052 RESID 27 (S): HA 4.288 4.288 4.526 -0.238 RESID 27 (S): C 175.598 175.598 174.676 0.922 RESID 27 (S): CA 60.216 60.216 58.780 1.436 RESID 27 (S): CB 63.684 63.684 63.036 0.647 RESID 27 (S): H 8.178 8.178 7.880 0.298 RESID 28 (G): N 110.249 110.249 107.984 2.265 RESID 28 (G): C 174.667 174.667 173.374 1.293 RESID 28 (G): CA 46.276 46.276 45.051 1.225 RESID 28 (G): H 8.359 8.359 7.766 0.593 RESID 29 (A): N 121.959 121.959 122.600 -0.641 RESID 29 (A): HA 4.328 4.328 4.595 -0.267 RESID 29 (A): C 177.873 177.873 176.938 0.935 RESID 29 (A): CA 53.261 53.261 53.218 0.044 RESID 29 (A): CB 19.637 19.637 20.105 -0.469 RESID 29 (A): H 7.931 7.931 7.931 0.000 RESID 30 (L): N 117.460 117.460 112.771 4.689 RESID 30 (L): HA 4.208 4.208 4.557 -0.349 RESID 30 (L): CA 57.392 57.392 55.761 1.631 RESID 30 (L): CB 42.605 42.605 42.830 -0.225 RESID 30 (L): H 7.924 7.924 7.706 0.218 RESID 31 (I): N 117.379 117.379 119.696 -2.317 RESID 31 (I): HA 3.923 3.923 4.397 -0.474 RESID 31 (I): CA 66.011 66.011 62.081 3.930 RESID 31 (I): CB 35.223 35.223 35.284 -0.061 RESID 31 (I): H 8.100 8.100 8.255 -0.155 RESID 32 (P): HA 4.318 4.318 4.611 -0.293 RESID 32 (P): C 178.706 178.706 176.053 2.653 RESID 32 (P): CA 66.031 66.031 63.797 2.234 RESID 32 (P): CB 31.267 31.267 30.826 0.441 RESID 33 (A): N 119.040 119.040 120.781 -1.741 RESID 33 (A): HA 4.195 4.195 4.412 -0.217 RESID 33 (A): C 179.052 179.052 178.178 0.874 RESID 33 (A): CA 55.393 55.393 52.956 2.437 RESID 33 (A): CB 18.531 18.531 19.742 -1.211 RESID 33 (A): H 7.462 7.462 8.039 -0.577 RESID 34 (I): N 118.037 118.037 114.730 3.307 RESID 34 (I): HA 3.722 3.722 4.232 -0.510 RESID 34 (I): C 177.827 177.827 176.933 0.894 RESID 34 (I): CA 65.023 65.023 63.414 1.609 RESID 34 (I): CB 37.341 37.341 38.834 -1.493 RESID 34 (I): H 8.176 8.176 7.267 0.909 RESID 35 (Y): N 118.783 118.783 120.004 -1.221 RESID 35 (Y): HA 4.145 4.145 4.502 -0.357 RESID 35 (Y): C 178.062 178.062 176.314 1.748 RESID 35 (Y): CA 61.548 61.548 60.367 1.181 RESID 35 (Y): CB 37.742 37.742 37.707 0.035 RESID 35 (Y): H 8.306 8.306 7.769 0.537 RESID 36 (M): N 118.068 118.068 115.358 2.710 RESID 36 (M): HA 4.317 4.317 4.650 -0.333 RESID 36 (M): C 178.183 178.183 177.146 1.037 RESID 36 (M): CA 58.533 58.533 56.215 2.318 RESID 36 (M): CB 32.288 32.288 32.577 -0.289 RESID 36 (M): H 8.090 8.090 7.939 0.151 RESID 37 (L): N 120.316 120.316 120.412 -0.096 RESID 37 (L): HA 4.115 4.115 4.128 -0.013 RESID 37 (L): C 178.353 178.353 177.359 0.994 RESID 37 (L): CA 58.330 58.330 56.778 1.552 RESID 37 (L): CB 41.914 41.914 41.085 0.829 RESID 37 (L): H 8.106 8.106 8.119 -0.013 RESID 38 (V): N 118.385 118.385 114.845 3.540 RESID 38 (V): HA 3.529 3.529 4.103 -0.574 RESID 38 (V): C 178.216 178.216 177.376 0.840 RESID 38 (V): CA 67.042 67.042 62.950 4.092 RESID 38 (V): CB 31.625 31.625 32.305 -0.680 RESID 38 (V): H 8.305 8.305 7.251 1.054 RESID 39 (F): N 120.216 120.216 121.283 -1.067 RESID 39 (F): HA 4.261 4.261 4.252 0.009 RESID 39 (F): C 178.597 178.597 177.269 1.328 RESID 39 (F): CA 61.320 61.320 63.262 -1.942 RESID 39 (F): CB 38.889 38.889 39.547 -0.658 RESID 39 (F): H 8.196 8.196 7.951 0.245 RESID 40 (L): N 120.772 120.772 119.472 1.300 RESID 40 (L): HA 4.050 4.050 4.396 -0.346 RESID 40 (L): C 179.666 179.666 176.011 3.655 RESID 40 (L): CA 57.906 57.906 54.839 3.067 RESID 40 (L): CB 42.340 42.340 41.362 0.978 RESID 40 (L): H 8.452 8.452 7.854 0.599 RESID 41 (L): N 119.185 119.185 120.682 -1.497 RESID 41 (L): HA 4.099 4.099 4.480 -0.381 RESID 41 (L): C 178.878 178.878 176.435 2.443 RESID 41 (L): CA 57.386 57.386 56.475 0.911 RESID 41 (L): CB 41.855 41.855 42.808 -0.953 RESID 41 (L): H 8.435 8.435 7.600 0.835 RESID 42 (G): N 105.718 105.718 106.295 -0.577 RESID 42 (G): C 174.908 174.908 174.851 0.057 RESID 42 (G): CA 46.642 46.642 47.273 -0.631 RESID 42 (G): H 8.208 8.208 8.212 -0.004 RESID 43 (T): N 111.959 111.959 114.680 -2.721 RESID 43 (T): HA 4.348 4.348 4.397 -0.049 RESID 43 (T): C 175.665 175.665 174.395 1.270 RESID 43 (T): CA 63.097 63.097 61.766 1.331 RESID 43 (T): CB 69.867 69.867 69.320 0.547 RESID 43 (T): H 7.789 7.789 7.303 0.486 RESID 44 (T): N 113.271 113.271 114.797 -1.526 RESID 44 (T): HA 4.308 4.308 3.971 0.337 RESID 44 (T): C 175.754 175.754 175.363 0.391 RESID 44 (T): CA 63.194 63.194 63.787 -0.593 RESID 44 (T): CB 70.171 70.171 67.779 2.392 RESID 44 (T): H 7.833 7.833 8.513 -0.680 RESID 45 (G): N 109.879 109.879 109.733 0.146 RESID 45 (G): C 175.221 175.221 174.449 0.772 RESID 45 (G): CA 46.539 46.539 45.049 1.490 RESID 45 (G): H 8.259 8.259 7.812 0.447 RESID 46 (N): N 117.998 117.998 116.569 1.429 RESID 46 (N): HA 4.612 4.612 4.920 -0.308 RESID 46 (N): C 176.215 176.215 175.453 0.762 RESID 46 (N): CA 54.840 54.840 53.058 1.782 RESID 46 (N): CB 38.566 38.566 40.114 -1.548 RESID 46 (N): H 8.235 8.235 8.409 -0.174 RESID 47 (G): N 106.990 106.990 107.549 -0.559 RESID 47 (G): C 174.659 174.659 174.322 0.337 RESID 47 (G): CA 46.979 46.979 45.551 1.428 RESID 47 (G): H 8.425 8.425 7.755 0.670 RESID 48 (L): N 120.699 120.699 117.370 3.329 RESID 48 (L): HA 4.300 4.300 4.796 -0.496 RESID 48 (L): C 179.482 179.482 176.633 2.849 RESID 48 (L): CA 57.445 57.445 54.557 2.888 RESID 48 (L): CB 41.566 41.566 42.256 -0.690 RESID 48 (L): H 7.956 7.956 7.573 0.383 RESID 49 (V): N 120.101 120.101 119.137 0.964 RESID 49 (V): HA 3.879 3.879 4.038 -0.159 RESID 49 (V): C 177.535 177.535 177.011 0.524 RESID 49 (V): CA 65.862 65.862 64.743 1.119 RESID 49 (V): CB 31.779 31.779 32.681 -0.902 RESID 49 (V): H 7.919 7.919 7.829 0.090 RESID 50 (L): N 119.268 119.268 114.625 4.643 RESID 50 (L): HA 4.043 4.043 4.559 -0.516 RESID 50 (L): CA 57.845 57.845 56.869 0.976 RESID 50 (L): CB 41.877 41.877 42.306 -0.429 RESID 50 (L): H 7.731 7.731 7.805 -0.074 RESID 51 (W): N 118.033 118.033 121.247 -3.214 RESID 51 (W): HA 4.592 4.592 4.592 0.000 RESID 51 (W): C 177.302 177.302 177.157 0.145 RESID 51 (W): CA 59.789 59.789 59.447 0.342 RESID 51 (W): CB 30.207 30.207 29.402 0.805 RESID 51 (W): H 8.070 8.070 8.567 -0.497 RESID 52 (T): N 113.014 113.014 114.774 -1.760 RESID 52 (T): HA 3.746 3.746 4.141 -0.395 RESID 52 (T): C 176.361 176.361 175.138 1.223 RESID 52 (T): CA 66.443 66.443 64.407 2.035 RESID 52 (T): CB 69.017 69.017 68.284 0.733 RESID 52 (T): H 8.101 8.101 8.174 -0.073 RESID 53 (V): N 120.231 120.231 120.251 -0.020 RESID 53 (V): HA 3.678 3.678 3.897 -0.219 RESID 53 (V): C 177.482 177.482 175.807 1.675 RESID 53 (V): CA 66.158 66.158 63.757 2.401 RESID 53 (V): CB 31.767 31.767 30.738 1.029 RESID 53 (V): H 7.905 7.905 7.530 0.375 RESID 54 (F): N 118.609 118.609 117.745 0.864 RESID 54 (F): HA 4.233 4.233 4.606 -0.373 RESID 54 (F): CA 60.666 60.666 58.016 2.650 RESID 54 (F): CB 39.258 39.258 41.010 -1.752 RESID 54 (F): H 8.025 8.025 7.251 0.774 RESID 55 (R): N 117.305 117.305 121.449 -4.144 RESID 55 (R): HA 3.808 3.808 4.190 -0.382 RESID 55 (R): CA 57.710 57.710 58.224 -0.514 RESID 55 (R): CB 29.663 29.663 30.966 -1.303 RESID 55 (R): H 8.025 8.025 7.204 0.821 RESID 56 (K): N 118.321 118.321 118.918 -0.597 RESID 56 (K): HA 4.170 4.170 4.072 0.098 RESID 56 (K): CA 57.440 57.440 59.264 -1.824 RESID 56 (K): CB 32.929 32.929 32.133 0.796 RESID 56 (K): H 7.717 7.717 7.527 0.190 RESID 57 (K): N 118.349 118.349 116.422 1.927 RESID 57 (K): HA 4.289 4.289 4.035 0.254 RESID 57 (K): C 176.891 176.891 177.649 -0.758 RESID 57 (K): CA 56.373 56.373 58.064 -1.691 RESID 57 (K): CB 32.864 32.864 32.093 0.771 RESID 57 (K): H 7.872 7.872 8.122 -0.250 RESID 58 (G): N 107.442 107.442 105.268 2.174 RESID 58 (G): C 173.263 173.263 175.232 -1.969 RESID 58 (G): CA 45.557 45.557 45.273 0.284 RESID 58 (G): H 8.060 8.060 7.762 0.298 RESID 59 (H): N 116.928 116.928 118.617 -1.689 RESID 59 (H): HA 4.668 4.668 4.136 0.532 RESID 59 (H): C 173.935 173.935 175.519 -1.584 RESID 59 (H): CA 55.085 55.085 58.485 -3.400 RESID 59 (H): CB 29.223 29.223 28.778 0.445 RESID 59 (H): H 8.076 8.076 8.974 -0.898 RESID 60 (H): N 119.187 119.187 117.898 1.289 RESID 60 (H): HA 4.671 4.671 4.586 0.085 RESID 60 (H): C 173.926 173.926 174.669 -0.743 RESID 60 (H): CA 55.429 55.429 55.403 0.026 RESID 60 (H): CB 29.157 29.157 29.971 -0.814 RESID 60 (H): H 8.547 8.547 8.033 0.514 RESID 61 (H): N 120.017 120.017 117.813 2.204 RESID 61 (H): HA 4.667 4.667 4.164 0.503 RESID 61 (H): C 173.994 173.994 173.579 0.415 RESID 61 (H): CA 55.433 55.433 56.129 -0.696 RESID 61 (H): CB 29.201 29.201 29.730 -0.529 RESID 61 (H): H 8.662 8.662 7.959 0.703 RESID 62 (H): N 120.463 120.463 125.652 -5.189 RESID 62 (H): HA 4.657 4.657 4.664 -0.007 RESID 62 (H): C 173.939 173.939 175.328 -1.389 RESID 62 (H): CA 55.376 55.376 56.048 -0.672 RESID 62 (H): CB 29.291 29.291 28.141 1.150 RESID 62 (H): H 8.729 8.729 8.516 0.213 RESID 63 (H): N 120.370 120.370 123.125 -2.755 RESID 63 (H): HA 4.658 4.658 4.646 0.012 RESID 63 (H): C 173.564 173.564 175.095 -1.531 RESID 63 (H): CA 55.608 55.608 55.682 -0.074 RESID 63 (H): CB 29.365 29.365 28.782 0.584 RESID 63 (H): H 8.619 8.619 8.146 0.473 N HA C CA CB H RESID 3 (E): 0.722 0.053 -0.741 -0.637 -0.352 -0.174 RESID 4 (G): 2.351 ----- -0.592 0.873 ----- 0.364 RESID 5 (G): -2.456 ----- 0.350 -0.966 ----- -0.193 RESID 6 (D): -2.399 -0.262 -0.045 0.353 -1.088 -0.224 RESID 7 (F): 0.246 0.586 1.979 -1.238 1.356 0.266 RESID 8 (D): 2.858 -0.216 0.560 0.258 -1.423 -0.367 RESID 9 (N): -0.647 -0.161 -1.230 0.401 -0.726 0.167 RESID 10 (Y): 0.059 0.177 -0.843 -1.597 -0.059 -0.348 RESID 11 (Y): 2.350 0.318 -0.010 -1.512 2.782 -0.070 RESID 12 (G): -2.301 ----- 0.753 0.043 ----- -0.445 RESID 13 (A): 0.332 -0.081 2.573 -0.007 0.017 -0.086 RESID 14 (D): -3.912 0.063 -0.311 -0.362 -1.557 -0.114 RESID 15 (N): 1.299 0.117 -0.322 0.029 -0.154 0.393 RESID 16 (Q): 3.057 0.273 0.922 -0.683 2.334 -0.269 RESID 17 (S): 2.424 0.031 1.021 0.456 -0.041 0.383 RESID 18 (E): 2.343 0.297 0.122 -1.390 0.972 -0.263 RESID 19 (C): 6.400 -0.497 -0.492 0.595 -2.104 0.407 RESID 20 (E): 1.066 0.275 0.707 -0.568 0.875 -0.471 RESID 21 (Y): -0.924 -0.076 0.264 -1.704 -2.983 -0.009 RESID 22 (T): 2.094 -0.497 1.084 -0.692 0.313 -0.499 RESID 23 (D): 0.795 -0.086 -0.023 -0.494 -1.996 -0.315 RESID 24 (W): 4.701 -0.383 1.545 1.855 -0.024 -0.473 RESID 25 (K): 3.765 -0.355 1.514 2.021 -0.075 0.198 RESID 26 (S): -0.467 -0.085 0.347 -0.385 0.187 -0.100 RESID 27 (S): -0.052 -0.238 0.922 1.436 0.647 0.298 RESID 28 (G): 2.265 ----- 1.293 1.225 ----- 0.593 RESID 29 (A): -0.641 -0.267 0.935 0.044 -0.469 0.000 RESID 30 (L): 4.689 -0.349 ----- 1.631 -0.225 0.218 RESID 31 (I): -2.317 -0.474 ----- 3.930 -0.061 -0.155 RESID 32 (P): ----- -0.293 2.653 2.234 0.441 ----- RESID 33 (A): -1.741 -0.217 0.874 2.437 -1.211 -0.577 RESID 34 (I): 3.307 -0.510 0.894 1.609 -1.493 0.909 RESID 35 (Y): -1.221 -0.357 1.748 1.181 0.035 0.537 RESID 36 (M): 2.710 -0.333 1.037 2.318 -0.289 0.151 RESID 37 (L): -0.096 -0.013 0.994 1.552 0.829 -0.013 RESID 38 (V): 3.540 -0.574 0.840 4.092 -0.680 1.054 RESID 39 (F): -1.067 0.009 1.328 -1.942 -0.658 0.245 RESID 40 (L): 1.300 -0.346 3.655 3.067 0.978 0.599 RESID 41 (L): -1.497 -0.381 2.443 0.911 -0.953 0.835 RESID 42 (G): -0.577 ----- 0.057 -0.631 ----- -0.004 RESID 43 (T): -2.721 -0.049 1.270 1.331 0.547 0.486 RESID 44 (T): -1.526 0.337 0.391 -0.593 2.392 -0.680 RESID 45 (G): 0.146 ----- 0.772 1.490 ----- 0.447 RESID 46 (N): 1.429 -0.308 0.762 1.782 -1.548 -0.174 RESID 47 (G): -0.559 ----- 0.337 1.428 ----- 0.670 RESID 48 (L): 3.329 -0.496 2.849 2.888 -0.690 0.383 RESID 49 (V): 0.964 -0.159 0.524 1.119 -0.902 0.090 RESID 50 (L): 4.643 -0.516 ----- 0.976 -0.429 -0.074 RESID 51 (W): -3.214 0.000 0.145 0.342 0.805 -0.497 RESID 52 (T): -1.760 -0.395 1.223 2.035 0.733 -0.073 RESID 53 (V): -0.020 -0.219 1.675 2.401 1.029 0.375 RESID 54 (F): 0.864 -0.373 ----- 2.650 -1.752 0.774 RESID 55 (R): -4.144 -0.382 ----- -0.514 -1.303 0.821 RESID 56 (K): -0.597 0.098 ----- -1.824 0.796 0.190 RESID 57 (K): 1.927 0.254 -0.758 -1.691 0.771 -0.250 RESID 58 (G): 2.174 ----- -1.969 0.284 ----- 0.298 RESID 59 (H): -1.689 0.532 -1.584 -3.400 0.445 -0.898 RESID 60 (H): 1.289 0.085 -0.743 0.026 -0.814 0.514 RESID 61 (H): 2.204 0.503 0.415 -0.696 -0.529 0.703 RESID 62 (H): -5.189 -0.007 -1.389 -0.672 1.150 0.213 RESID 63 (H): -2.755 0.012 -1.531 -0.074 0.584 0.473 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 61 Average Difference: -0.445 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 65 Average Difference: 0.084 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 56 Average Difference: -0.554 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 62 Average Difference: -0.459 +/- 1.528 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 54 Average Difference: 0.094 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 61 Average Difference: -0.100 +/- 0.430 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 118.768 4.777 RESID 2 (E): HA 4.386 4.386 4.557 -0.171 RESID 2 (E): C 175.742 175.742 175.287 0.455 RESID 2 (E): CA 56.363 56.363 56.404 -0.042 RESID 2 (E): CB 29.755 29.755 31.641 -1.886 RESID 2 (E): H 8.765 8.765 9.056 -0.291 RESID 3 (E): N 122.227 122.227 121.332 0.895 RESID 3 (E): HA 4.333 4.333 4.563 -0.230 RESID 3 (E): C 176.636 176.636 176.488 0.148 RESID 3 (E): CA 56.488 56.488 56.426 0.062 RESID 3 (E): CB 29.757 29.757 30.032 -0.275 RESID 3 (E): H 8.550 8.550 7.948 0.602 RESID 4 (G): N 110.108 110.108 108.251 1.857 RESID 4 (G): C 174.548 174.548 174.642 -0.094 RESID 4 (G): CA 45.475 45.475 45.439 0.036 RESID 4 (G): H 8.453 8.453 8.572 -0.119 RESID 5 (G): N 108.466 108.466 107.092 1.374 RESID 5 (G): C 173.790 173.790 173.362 0.428 RESID 5 (G): CA 45.364 45.364 44.928 0.436 RESID 5 (G): H 8.168 8.168 7.478 0.690 RESID 6 (D): N 119.764 119.764 120.570 -0.806 RESID 6 (D): HA 4.583 4.583 4.734 -0.151 RESID 6 (D): C 175.811 175.811 177.020 -1.209 RESID 6 (D): CA 53.992 53.992 54.614 -0.622 RESID 6 (D): CB 40.257 40.257 42.025 -1.768 RESID 6 (D): H 8.187 8.187 8.707 -0.520 RESID 7 (F): N 119.941 119.941 118.436 1.505 RESID 7 (F): HA 4.566 4.566 4.239 0.327 RESID 7 (F): C 175.636 175.636 174.005 1.631 RESID 7 (F): CA 58.071 58.071 58.597 -0.526 RESID 7 (F): CB 39.319 39.319 39.032 0.287 RESID 7 (F): H 8.103 8.103 8.632 -0.529 RESID 8 (D): N 120.418 120.418 120.678 -0.260 RESID 8 (D): HA 4.537 4.537 4.706 -0.169 RESID 8 (D): C 175.548 175.548 175.100 0.448 RESID 8 (D): CA 54.373 54.373 54.041 0.332 RESID 8 (D): CB 40.386 40.386 40.866 -0.480 RESID 8 (D): H 8.177 8.177 8.338 -0.161 RESID 9 (N): N 118.260 118.260 117.921 0.339 RESID 9 (N): HA 4.587 4.587 4.743 -0.156 RESID 9 (N): C 174.782 174.782 174.391 0.391 RESID 9 (N): CA 53.397 53.397 53.361 0.035 RESID 9 (N): CB 38.762 38.762 39.956 -1.194 RESID 9 (N): H 8.057 8.057 8.216 -0.159 RESID 10 (Y): N 120.145 120.145 118.593 1.552 RESID 10 (Y): HA 4.439 4.439 4.129 0.310 RESID 10 (Y): C 175.520 175.520 173.532 1.988 RESID 10 (Y): CA 58.369 58.369 57.781 0.588 RESID 10 (Y): CB 38.749 38.749 39.351 -0.602 RESID 10 (Y): H 7.951 7.951 7.587 0.364 RESID 11 (Y): N 121.223 121.223 114.833 6.390 RESID 11 (Y): HA 4.499 4.499 3.784 0.715 RESID 11 (Y): C 175.974 175.974 174.757 1.217 RESID 11 (Y): CA 58.073 58.073 57.919 0.154 RESID 11 (Y): CB 38.671 38.671 35.688 2.983 RESID 11 (Y): H 7.971 7.971 7.839 0.132 RESID 12 (G): N 109.861 109.861 104.648 5.213 RESID 12 (G): C 173.775 173.775 174.573 -0.798 RESID 12 (G): CA 45.380 45.380 46.385 -1.005 RESID 12 (G): H 7.769 7.769 8.271 -0.502 RESID 13 (A): N 123.378 123.378 121.592 1.786 RESID 13 (A): HA 4.302 4.302 4.432 -0.130 RESID 13 (A): C 177.509 177.509 176.422 1.087 RESID 13 (A): CA 52.627 52.627 52.546 0.081 RESID 13 (A): CB 19.444 19.444 19.138 0.306 RESID 13 (A): H 7.975 7.975 7.679 0.296 RESID 14 (D): N 118.494 118.494 119.253 -0.759 RESID 14 (D): HA 4.634 4.634 3.993 0.641 RESID 14 (D): C 175.747 175.747 174.219 1.528 RESID 14 (D): CA 54.002 54.002 54.337 -0.335 RESID 14 (D): CB 40.162 40.162 40.713 -0.551 RESID 14 (D): H 8.307 8.307 8.481 -0.174 RESID 15 (N): N 118.834 118.834 114.884 3.950 RESID 15 (N): HA 4.662 4.662 4.455 0.207 RESID 15 (N): C 175.258 175.258 174.294 0.964 RESID 15 (N): CA 53.515 53.515 53.340 0.175 RESID 15 (N): CB 38.757 38.757 37.895 0.862 RESID 15 (N): H 8.221 8.221 8.030 0.191 RESID 16 (Q): N 120.413 120.413 120.115 0.298 RESID 16 (Q): HA 4.355 4.355 4.470 -0.115 RESID 16 (Q): C 176.096 176.096 175.213 0.883 RESID 16 (Q): CA 56.240 56.240 56.292 -0.052 RESID 16 (Q): CB 29.370 29.370 29.615 -0.245 RESID 16 (Q): H 8.295 8.295 8.608 -0.313 RESID 17 (S): N 116.692 116.692 114.101 2.591 RESID 17 (S): HA 4.428 4.428 4.589 -0.161 RESID 17 (S): C 174.523 174.523 174.869 -0.346 RESID 17 (S): CA 58.683 58.683 58.360 0.323 RESID 17 (S): CB 63.794 63.794 63.346 0.448 RESID 17 (S): H 8.267 8.267 7.955 0.312 RESID 18 (E): N 122.142 122.142 122.632 -0.490 RESID 18 (E): HA 4.363 4.363 4.123 0.240 RESID 18 (E): C 175.937 175.937 176.302 -0.365 RESID 18 (E): CA 56.305 56.305 58.006 -1.701 RESID 18 (E): CB 29.506 29.506 28.403 1.103 RESID 18 (E): H 8.330 8.330 8.458 -0.128 RESID 19 (C): N 120.077 120.077 117.622 2.455 RESID 19 (C): HA 4.432 4.432 4.544 -0.112 RESID 19 (C): C 174.442 174.442 172.722 1.720 RESID 19 (C): CA 58.613 58.613 59.229 -0.616 RESID 19 (C): CB 27.999 27.999 28.095 -0.096 RESID 19 (C): H 8.276 8.276 7.685 0.591 RESID 20 (E): N 123.369 123.369 119.210 4.159 RESID 20 (E): HA 4.303 4.303 4.637 -0.334 RESID 20 (E): C 175.858 175.858 176.027 -0.169 RESID 20 (E): CA 56.457 56.457 56.262 0.195 RESID 20 (E): CB 29.150 29.150 30.850 -1.700 RESID 20 (E): H 8.400 8.400 8.061 0.339 RESID 21 (Y): N 119.980 119.980 119.267 0.713 RESID 21 (Y): HA 4.544 4.544 4.464 0.080 RESID 21 (Y): C 175.669 175.669 175.842 -0.173 RESID 21 (Y): CA 58.103 58.103 60.495 -2.393 RESID 21 (Y): CB 38.677 38.677 40.149 -1.472 RESID 21 (Y): H 7.991 7.991 8.298 -0.307 RESID 22 (T): N 113.984 113.984 107.091 6.893 RESID 22 (T): HA 4.164 4.164 4.655 -0.491 RESID 22 (T): C 174.259 174.259 174.232 0.027 RESID 22 (T): CA 62.381 62.381 61.947 0.434 RESID 22 (T): CB 69.551 69.551 69.796 -0.245 RESID 22 (T): H 7.821 7.821 8.039 -0.218 RESID 23 (D): N 121.930 121.930 121.841 0.089 RESID 23 (D): HA 4.671 4.671 4.993 -0.322 RESID 23 (D): C 176.164 176.164 176.128 0.036 RESID 23 (D): CA 53.681 53.681 54.118 -0.437 RESID 23 (D): CB 39.606 39.606 42.230 -2.624 RESID 23 (D): H 8.106 8.106 8.787 -0.681 RESID 24 (W): N 121.947 121.947 117.307 4.640 RESID 24 (W): HA 4.482 4.482 4.744 -0.262 RESID 24 (W): C 176.496 176.496 175.512 0.984 RESID 24 (W): CA 58.238 58.238 57.980 0.258 RESID 24 (W): CB 29.189 29.189 29.394 -0.205 RESID 24 (W): H 7.991 7.991 8.365 -0.374 RESID 25 (K): N 119.673 119.673 116.242 3.431 RESID 25 (K): HA 3.989 3.989 4.232 -0.243 RESID 25 (K): C 176.770 176.770 174.801 1.969 RESID 25 (K): CA 57.467 57.467 55.234 2.233 RESID 25 (K): CB 31.953 31.953 31.391 0.562 RESID 25 (K): H 7.588 7.588 7.446 0.142 RESID 26 (S): N 114.157 114.157 115.214 -1.057 RESID 26 (S): HA 4.462 4.462 4.466 -0.004 RESID 26 (S): C 175.126 175.126 175.046 0.080 RESID 26 (S): CA 58.673 58.673 57.955 0.718 RESID 26 (S): CB 63.801 63.801 63.823 -0.022 RESID 26 (S): H 7.823 7.823 7.574 0.249 RESID 27 (S): N 117.353 117.353 118.817 -1.464 RESID 27 (S): HA 4.288 4.288 4.410 -0.122 RESID 27 (S): C 175.598 175.598 174.601 0.997 RESID 27 (S): CA 60.216 60.216 57.911 2.305 RESID 27 (S): CB 63.684 63.684 61.882 1.802 RESID 27 (S): H 8.178 8.178 8.580 -0.402 RESID 28 (G): N 110.249 110.249 107.800 2.449 RESID 28 (G): C 174.667 174.667 172.836 1.831 RESID 28 (G): CA 46.276 46.276 45.801 0.475 RESID 28 (G): H 8.359 8.359 8.178 0.181 RESID 29 (A): N 121.959 121.959 121.913 0.046 RESID 29 (A): HA 4.328 4.328 4.670 -0.342 RESID 29 (A): C 177.873 177.873 176.369 1.504 RESID 29 (A): CA 53.261 53.261 53.566 -0.305 RESID 29 (A): CB 19.637 19.637 19.921 -0.284 RESID 29 (A): H 7.931 7.931 7.706 0.225 RESID 30 (L): N 117.460 117.460 118.074 -0.614 RESID 30 (L): HA 4.208 4.208 4.400 -0.192 RESID 30 (L): CA 57.392 57.392 56.627 0.765 RESID 30 (L): CB 42.605 42.605 42.778 -0.173 RESID 30 (L): H 7.924 7.924 7.770 0.154 RESID 31 (I): N 117.379 117.379 120.558 -3.179 RESID 31 (I): HA 3.923 3.923 4.293 -0.370 RESID 31 (I): CA 66.011 66.011 63.995 2.016 RESID 31 (I): CB 35.223 35.223 36.242 -1.019 RESID 31 (I): H 8.100 8.100 8.416 -0.316 RESID 32 (P): HA 4.318 4.318 4.630 -0.312 RESID 32 (P): C 178.706 178.706 175.804 2.902 RESID 32 (P): CA 66.031 66.031 63.217 2.814 RESID 32 (P): CB 31.267 31.267 30.302 0.965 RESID 33 (A): N 119.040 119.040 121.403 -2.363 RESID 33 (A): HA 4.195 4.195 4.513 -0.318 RESID 33 (A): C 179.052 179.052 177.024 2.028 RESID 33 (A): CA 55.393 55.393 52.417 2.976 RESID 33 (A): CB 18.531 18.531 20.299 -1.768 RESID 33 (A): H 7.462 7.462 7.909 -0.447 RESID 34 (I): N 118.037 118.037 112.771 5.266 RESID 34 (I): HA 3.722 3.722 4.293 -0.572 RESID 34 (I): C 177.827 177.827 176.478 1.349 RESID 34 (I): CA 65.023 65.023 62.027 2.996 RESID 34 (I): CB 37.341 37.341 39.606 -2.265 RESID 34 (I): H 8.176 8.176 7.447 0.729 RESID 35 (Y): N 118.783 118.783 121.169 -2.386 RESID 35 (Y): HA 4.145 4.145 4.607 -0.462 RESID 35 (Y): C 178.062 178.062 175.904 2.158 RESID 35 (Y): CA 61.548 61.548 60.423 1.125 RESID 35 (Y): CB 37.742 37.742 37.789 -0.047 RESID 35 (Y): H 8.306 8.306 7.815 0.491 RESID 36 (M): N 118.068 118.068 116.445 1.623 RESID 36 (M): HA 4.317 4.317 4.646 -0.329 RESID 36 (M): C 178.183 178.183 177.707 0.476 RESID 36 (M): CA 58.533 58.533 56.220 2.313 RESID 36 (M): CB 32.288 32.288 32.658 -0.370 RESID 36 (M): H 8.090 8.090 8.035 0.055 RESID 37 (L): N 120.316 120.316 120.760 -0.444 RESID 37 (L): HA 4.115 4.115 4.070 0.045 RESID 37 (L): C 178.353 178.353 178.411 -0.058 RESID 37 (L): CA 58.330 58.330 57.913 0.417 RESID 37 (L): CB 41.914 41.914 41.056 0.858 RESID 37 (L): H 8.106 8.106 8.458 -0.352 RESID 38 (V): N 118.385 118.385 116.902 1.483 RESID 38 (V): HA 3.529 3.529 3.790 -0.261 RESID 38 (V): C 178.216 178.216 177.287 0.929 RESID 38 (V): CA 67.042 67.042 65.506 1.536 RESID 38 (V): CB 31.625 31.625 32.344 -0.719 RESID 38 (V): H 8.305 8.305 7.353 0.952 RESID 39 (F): N 120.216 120.216 120.126 0.090 RESID 39 (F): HA 4.261 4.261 4.252 0.009 RESID 39 (F): C 178.597 178.597 176.242 2.355 RESID 39 (F): CA 61.320 61.320 61.332 -0.012 RESID 39 (F): CB 38.889 38.889 39.514 -0.625 RESID 39 (F): H 8.196 8.196 8.104 0.092 RESID 40 (L): N 120.772 120.772 118.542 2.230 RESID 40 (L): HA 4.050 4.050 4.525 -0.475 RESID 40 (L): C 179.666 179.666 175.513 4.153 RESID 40 (L): CA 57.906 57.906 54.684 3.222 RESID 40 (L): CB 42.340 42.340 41.477 0.863 RESID 40 (L): H 8.452 8.452 7.892 0.560 RESID 41 (L): N 119.185 119.185 121.593 -2.408 RESID 41 (L): HA 4.099 4.099 4.538 -0.439 RESID 41 (L): C 178.878 178.878 177.911 0.967 RESID 41 (L): CA 57.386 57.386 55.639 1.748 RESID 41 (L): CB 41.855 41.855 43.961 -2.106 RESID 41 (L): H 8.435 8.435 7.826 0.609 RESID 42 (G): N 105.718 105.718 107.645 -1.927 RESID 42 (G): C 174.908 174.908 173.956 0.952 RESID 42 (G): CA 46.642 46.642 46.514 0.128 RESID 42 (G): H 8.208 8.208 8.635 -0.427 RESID 43 (T): N 111.959 111.959 112.959 -1.000 RESID 43 (T): HA 4.348 4.348 4.326 0.022 RESID 43 (T): C 175.665 175.665 174.196 1.469 RESID 43 (T): CA 63.097 63.097 63.156 -0.059 RESID 43 (T): CB 69.867 69.867 69.085 0.782 RESID 43 (T): H 7.789 7.789 7.155 0.634 RESID 44 (T): N 113.271 113.271 116.239 -2.968 RESID 44 (T): HA 4.308 4.308 3.936 0.372 RESID 44 (T): C 175.754 175.754 175.847 -0.093 RESID 44 (T): CA 63.194 63.194 63.755 -0.561 RESID 44 (T): CB 70.171 70.171 67.837 2.334 RESID 44 (T): H 7.833 7.833 8.494 -0.661 RESID 45 (G): N 109.879 109.879 109.879 0.000 RESID 45 (G): C 175.221 175.221 174.006 1.215 RESID 45 (G): CA 46.539 46.539 45.719 0.820 RESID 45 (G): H 8.259 8.259 8.101 0.158 RESID 46 (N): N 117.998 117.998 118.400 -0.402 RESID 46 (N): HA 4.612 4.612 4.802 -0.190 RESID 46 (N): C 176.215 176.215 176.486 -0.271 RESID 46 (N): CA 54.840 54.840 53.607 1.233 RESID 46 (N): CB 38.566 38.566 39.791 -1.225 RESID 46 (N): H 8.235 8.235 8.292 -0.057 RESID 47 (G): N 106.990 106.990 107.965 -0.975 RESID 47 (G): C 174.659 174.659 174.410 0.249 RESID 47 (G): CA 46.979 46.979 45.760 1.219 RESID 47 (G): H 8.425 8.425 8.170 0.255 RESID 48 (L): N 120.699 120.699 119.754 0.945 RESID 48 (L): HA 4.300 4.300 4.767 -0.467 RESID 48 (L): C 179.482 179.482 177.515 1.967 RESID 48 (L): CA 57.445 57.445 54.483 2.962 RESID 48 (L): CB 41.566 41.566 42.395 -0.829 RESID 48 (L): H 7.956 7.956 7.641 0.315 RESID 49 (V): N 120.101 120.101 115.054 5.047 RESID 49 (V): HA 3.879 3.879 3.578 0.301 RESID 49 (V): C 177.535 177.535 177.391 0.144 RESID 49 (V): CA 65.862 65.862 65.233 0.629 RESID 49 (V): CB 31.779 31.779 30.460 1.319 RESID 49 (V): H 7.919 7.919 8.301 -0.382 RESID 50 (L): N 119.268 119.268 116.298 2.970 RESID 50 (L): HA 4.043 4.043 4.215 -0.172 RESID 50 (L): CA 57.845 57.845 57.746 0.099 RESID 50 (L): CB 41.877 41.877 41.382 0.495 RESID 50 (L): H 7.731 7.731 8.038 -0.307 RESID 51 (W): N 118.033 118.033 121.571 -3.538 RESID 51 (W): HA 4.592 4.592 4.381 0.211 RESID 51 (W): C 177.302 177.302 178.091 -0.789 RESID 51 (W): CA 59.789 59.789 59.845 -0.056 RESID 51 (W): CB 30.207 30.207 29.800 0.407 RESID 51 (W): H 8.070 8.070 7.953 0.117 RESID 52 (T): N 113.014 113.014 113.548 -0.534 RESID 52 (T): HA 3.746 3.746 4.016 -0.270 RESID 52 (T): C 176.361 176.361 175.874 0.487 RESID 52 (T): CA 66.443 66.443 65.604 0.839 RESID 52 (T): CB 69.017 69.017 68.130 0.887 RESID 52 (T): H 8.101 8.101 8.084 0.017 RESID 53 (V): N 120.231 120.231 118.300 1.931 RESID 53 (V): HA 3.678 3.678 3.800 -0.122 RESID 53 (V): C 177.482 177.482 176.444 1.038 RESID 53 (V): CA 66.158 66.158 64.685 1.473 RESID 53 (V): CB 31.767 31.767 32.106 -0.339 RESID 53 (V): H 7.905 7.905 7.281 0.624 RESID 54 (F): N 118.609 118.609 116.098 2.511 RESID 54 (F): HA 4.233 4.233 4.871 -0.638 RESID 54 (F): CA 60.666 60.666 58.011 2.655 RESID 54 (F): CB 39.258 39.258 40.016 -0.758 RESID 54 (F): H 8.025 8.025 8.365 -0.340 RESID 55 (R): N 117.305 117.305 119.699 -2.394 RESID 55 (R): HA 3.808 3.808 4.118 -0.310 RESID 55 (R): CA 57.710 57.710 57.821 -0.111 RESID 55 (R): CB 29.663 29.663 31.183 -1.520 RESID 55 (R): H 8.025 8.025 8.585 -0.560 RESID 56 (K): N 118.321 118.321 118.208 0.113 RESID 56 (K): HA 4.170 4.170 4.152 0.018 RESID 56 (K): CA 57.440 57.440 58.312 -0.872 RESID 56 (K): CB 32.929 32.929 32.097 0.832 RESID 56 (K): H 7.717 7.717 8.148 -0.431 RESID 57 (K): N 118.349 118.349 119.484 -1.135 RESID 57 (K): HA 4.289 4.289 4.243 0.046 RESID 57 (K): C 176.891 176.891 176.088 0.803 RESID 57 (K): CA 56.373 56.373 57.326 -0.953 RESID 57 (K): CB 32.864 32.864 32.390 0.474 RESID 57 (K): H 7.872 7.872 8.218 -0.346 RESID 58 (G): N 107.442 107.442 105.801 1.641 RESID 58 (G): C 173.263 173.263 174.587 -1.324 RESID 58 (G): CA 45.557 45.557 44.849 0.708 RESID 58 (G): H 8.060 8.060 7.474 0.586 RESID 59 (H): N 116.928 116.928 122.608 -5.680 RESID 59 (H): HA 4.668 4.668 4.196 0.472 RESID 59 (H): C 173.935 173.935 175.127 -1.192 RESID 59 (H): CA 55.085 55.085 59.362 -4.277 RESID 59 (H): CB 29.223 29.223 30.292 -1.069 RESID 59 (H): H 8.076 8.076 8.866 -0.790 RESID 60 (H): N 119.187 119.187 114.365 4.822 RESID 60 (H): HA 4.671 4.671 4.628 0.043 RESID 60 (H): C 173.926 173.926 173.890 0.036 RESID 60 (H): CA 55.429 55.429 56.807 -1.378 RESID 60 (H): CB 29.157 29.157 32.046 -2.889 RESID 60 (H): H 8.547 8.547 8.149 0.398 RESID 61 (H): N 120.017 120.017 118.484 1.533 RESID 61 (H): HA 4.667 4.667 4.595 0.072 RESID 61 (H): C 173.994 173.994 172.838 1.156 RESID 61 (H): CA 55.433 55.433 56.096 -0.663 RESID 61 (H): CB 29.201 29.201 29.832 -0.631 RESID 61 (H): H 8.662 8.662 7.941 0.721 RESID 62 (H): N 120.463 120.463 125.676 -5.213 RESID 62 (H): HA 4.657 4.657 4.678 -0.021 RESID 62 (H): C 173.939 173.939 174.026 -0.087 RESID 62 (H): CA 55.376 55.376 55.118 0.258 RESID 62 (H): CB 29.291 29.291 32.129 -2.838 RESID 62 (H): H 8.729 8.729 8.677 0.052 RESID 63 (H): N 120.370 120.370 118.200 2.170 RESID 63 (H): HA 4.658 4.658 4.740 -0.082 RESID 63 (H): C 173.564 173.564 174.199 -0.635 RESID 63 (H): CA 55.608 55.608 55.533 0.075 RESID 63 (H): CB 29.365 29.365 29.852 -0.487 RESID 63 (H): H 8.619 8.619 8.472 0.147 N HA C CA CB H RESID 3 (E): 0.895 -0.230 0.148 0.062 -0.275 0.602 RESID 4 (G): 1.857 ----- -0.094 0.036 ----- -0.119 RESID 5 (G): 1.374 ----- 0.428 0.436 ----- 0.690 RESID 6 (D): -0.806 -0.151 -1.209 -0.622 -1.768 -0.520 RESID 7 (F): 1.505 0.327 1.631 -0.526 0.287 -0.529 RESID 8 (D): -0.260 -0.169 0.448 0.332 -0.480 -0.161 RESID 9 (N): 0.339 -0.156 0.391 0.035 -1.194 -0.159 RESID 10 (Y): 1.552 0.310 1.988 0.588 -0.602 0.364 RESID 11 (Y): 6.390 0.715 1.217 0.154 2.983 0.132 RESID 12 (G): 5.213 ----- -0.798 -1.005 ----- -0.502 RESID 13 (A): 1.786 -0.130 1.087 0.081 0.306 0.296 RESID 14 (D): -0.759 0.641 1.528 -0.335 -0.551 -0.174 RESID 15 (N): 3.950 0.207 0.964 0.175 0.862 0.191 RESID 16 (Q): 0.298 -0.115 0.883 -0.052 -0.245 -0.313 RESID 17 (S): 2.591 -0.161 -0.346 0.323 0.448 0.312 RESID 18 (E): -0.490 0.240 -0.365 -1.701 1.103 -0.128 RESID 19 (C): 2.455 -0.112 1.720 -0.616 -0.096 0.591 RESID 20 (E): 4.159 -0.334 -0.169 0.195 -1.700 0.339 RESID 21 (Y): 0.713 0.080 -0.173 -2.393 -1.472 -0.307 RESID 22 (T): 6.893 -0.491 0.027 0.434 -0.245 -0.218 RESID 23 (D): 0.089 -0.322 0.036 -0.437 -2.624 -0.681 RESID 24 (W): 4.640 -0.262 0.984 0.258 -0.205 -0.374 RESID 25 (K): 3.431 -0.243 1.969 2.233 0.562 0.142 RESID 26 (S): -1.057 -0.004 0.080 0.718 -0.022 0.249 RESID 27 (S): -1.464 -0.122 0.997 2.305 1.802 -0.402 RESID 28 (G): 2.449 ----- 1.831 0.475 ----- 0.181 RESID 29 (A): 0.046 -0.342 1.504 -0.305 -0.284 0.225 RESID 30 (L): -0.614 -0.192 ----- 0.765 -0.173 0.154 RESID 31 (I): -3.179 -0.370 ----- 2.016 -1.019 -0.316 RESID 32 (P): ----- -0.312 2.902 2.814 0.965 ----- RESID 33 (A): -2.363 -0.318 2.028 2.976 -1.768 -0.447 RESID 34 (I): 5.266 -0.572 1.349 2.996 -2.265 0.729 RESID 35 (Y): -2.386 -0.462 2.158 1.125 -0.047 0.491 RESID 36 (M): 1.623 -0.329 0.476 2.313 -0.370 0.055 RESID 37 (L): -0.444 0.045 -0.058 0.417 0.858 -0.352 RESID 38 (V): 1.483 -0.261 0.929 1.536 -0.719 0.952 RESID 39 (F): 0.090 0.009 2.355 -0.012 -0.625 0.092 RESID 40 (L): 2.230 -0.475 4.153 3.222 0.863 0.560 RESID 41 (L): -2.408 -0.439 0.967 1.748 -2.106 0.609 RESID 42 (G): -1.927 ----- 0.952 0.128 ----- -0.427 RESID 43 (T): -1.000 0.022 1.469 -0.059 0.782 0.634 RESID 44 (T): -2.968 0.372 -0.093 -0.561 2.334 -0.661 RESID 45 (G): 0.000 ----- 1.215 0.820 ----- 0.158 RESID 46 (N): -0.402 -0.190 -0.271 1.233 -1.225 -0.057 RESID 47 (G): -0.975 ----- 0.249 1.219 ----- 0.255 RESID 48 (L): 0.945 -0.467 1.967 2.962 -0.829 0.315 RESID 49 (V): 5.047 0.301 0.144 0.629 1.319 -0.382 RESID 50 (L): 2.970 -0.172 ----- 0.099 0.495 -0.307 RESID 51 (W): -3.538 0.211 -0.789 -0.056 0.407 0.117 RESID 52 (T): -0.534 -0.270 0.487 0.839 0.887 0.017 RESID 53 (V): 1.931 -0.122 1.038 1.473 -0.339 0.624 RESID 54 (F): 2.511 -0.638 ----- 2.655 -0.758 -0.340 RESID 55 (R): -2.394 -0.310 ----- -0.111 -1.520 -0.560 RESID 56 (K): 0.113 0.018 ----- -0.872 0.832 -0.431 RESID 57 (K): -1.135 0.046 0.803 -0.953 0.474 -0.346 RESID 58 (G): 1.641 ----- -1.324 0.708 ----- 0.586 RESID 59 (H): -5.680 0.472 -1.192 -4.277 -1.069 -0.790 RESID 60 (H): 4.822 0.043 0.036 -1.378 -2.889 0.398 RESID 61 (H): 1.533 0.072 1.156 -0.663 -0.631 0.721 RESID 62 (H): -5.213 -0.021 -0.087 0.258 -2.838 0.052 RESID 63 (H): 2.170 -0.082 -0.635 0.075 -0.487 0.147 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 61 Average Difference: -0.816 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 65 Average Difference: 0.098 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 56 Average Difference: -0.706 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 62 Average Difference: -0.434 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 54 Average Difference: 0.310 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 61 Average Difference: -0.028 +/- 0.426 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.193 3.352 RESID 2 (E): HA 4.386 4.386 4.493 -0.107 RESID 2 (E): C 175.742 175.742 175.527 0.215 RESID 2 (E): CA 56.363 56.363 56.142 0.221 RESID 2 (E): CB 29.755 29.755 29.490 0.265 RESID 2 (E): H 8.765 8.765 8.509 0.256 RESID 3 (E): N 122.227 122.227 121.647 0.580 RESID 3 (E): HA 4.333 4.333 4.393 -0.060 RESID 3 (E): C 176.636 176.636 176.866 -0.230 RESID 3 (E): CA 56.488 56.488 55.916 0.572 RESID 3 (E): CB 29.757 29.757 28.241 1.516 RESID 3 (E): H 8.550 8.550 8.581 -0.031 RESID 4 (G): N 110.108 110.108 111.878 -1.770 RESID 4 (G): C 174.548 174.548 174.678 -0.130 RESID 4 (G): CA 45.475 45.475 44.506 0.969 RESID 4 (G): H 8.453 8.453 8.365 0.088 RESID 5 (G): N 108.466 108.466 106.466 2.000 RESID 5 (G): C 173.790 173.790 173.822 -0.032 RESID 5 (G): CA 45.364 45.364 44.561 0.803 RESID 5 (G): H 8.168 8.168 7.660 0.508 RESID 6 (D): N 119.764 119.764 117.544 2.220 RESID 6 (D): HA 4.583 4.583 3.825 0.758 RESID 6 (D): C 175.811 175.811 174.669 1.142 RESID 6 (D): CA 53.992 53.992 54.266 -0.274 RESID 6 (D): CB 40.257 40.257 39.700 0.557 RESID 6 (D): H 8.187 8.187 8.314 -0.127 RESID 7 (F): N 119.941 119.941 112.912 7.029 RESID 7 (F): HA 4.566 4.566 4.169 0.397 RESID 7 (F): C 175.636 175.636 173.690 1.946 RESID 7 (F): CA 58.071 58.071 57.686 0.385 RESID 7 (F): CB 39.319 39.319 37.065 2.254 RESID 7 (F): H 8.103 8.103 7.737 0.366 RESID 8 (D): N 120.418 120.418 118.661 1.757 RESID 8 (D): HA 4.537 4.537 4.729 -0.192 RESID 8 (D): C 175.548 175.548 174.847 0.701 RESID 8 (D): CA 54.373 54.373 54.037 0.336 RESID 8 (D): CB 40.386 40.386 41.571 -1.185 RESID 8 (D): H 8.177 8.177 8.176 0.001 RESID 9 (N): N 118.260 118.260 117.940 0.320 RESID 9 (N): HA 4.587 4.587 4.656 -0.069 RESID 9 (N): C 174.782 174.782 175.015 -0.233 RESID 9 (N): CA 53.397 53.397 54.311 -0.914 RESID 9 (N): CB 38.762 38.762 38.963 -0.201 RESID 9 (N): H 8.057 8.057 8.678 -0.621 RESID 10 (Y): N 120.145 120.145 115.726 4.419 RESID 10 (Y): HA 4.439 4.439 4.549 -0.110 RESID 10 (Y): C 175.520 175.520 174.525 0.995 RESID 10 (Y): CA 58.369 58.369 59.216 -0.847 RESID 10 (Y): CB 38.749 38.749 40.542 -1.793 RESID 10 (Y): H 7.951 7.951 7.961 -0.010 RESID 11 (Y): N 121.223 121.223 117.918 3.305 RESID 11 (Y): HA 4.499 4.499 4.976 -0.477 RESID 11 (Y): C 175.974 175.974 174.901 1.073 RESID 11 (Y): CA 58.073 58.073 56.502 1.571 RESID 11 (Y): CB 38.671 38.671 39.150 -0.479 RESID 11 (Y): H 7.971 7.971 8.042 -0.071 RESID 12 (G): N 109.861 109.861 108.766 1.095 RESID 12 (G): C 173.775 173.775 173.327 0.448 RESID 12 (G): CA 45.380 45.380 45.099 0.281 RESID 12 (G): H 7.769 7.769 8.019 -0.250 RESID 13 (A): N 123.378 123.378 119.783 3.595 RESID 13 (A): HA 4.302 4.302 4.227 0.075 RESID 13 (A): C 177.509 177.509 175.534 1.975 RESID 13 (A): CA 52.627 52.627 52.494 0.133 RESID 13 (A): CB 19.444 19.444 18.273 1.171 RESID 13 (A): H 7.975 7.975 8.028 -0.053 RESID 14 (D): N 118.494 118.494 119.461 -0.967 RESID 14 (D): HA 4.634 4.634 4.770 -0.136 RESID 14 (D): C 175.747 175.747 175.504 0.243 RESID 14 (D): CA 54.002 54.002 54.108 -0.106 RESID 14 (D): CB 40.162 40.162 41.997 -1.835 RESID 14 (D): H 8.307 8.307 8.560 -0.253 RESID 15 (N): N 118.834 118.834 118.886 -0.052 RESID 15 (N): HA 4.662 4.662 4.737 -0.075 RESID 15 (N): C 175.258 175.258 174.587 0.671 RESID 15 (N): CA 53.515 53.515 53.146 0.369 RESID 15 (N): CB 38.757 38.757 38.815 -0.058 RESID 15 (N): H 8.221 8.221 7.978 0.243 RESID 16 (Q): N 120.413 120.413 121.400 -0.987 RESID 16 (Q): HA 4.355 4.355 4.298 0.057 RESID 16 (Q): C 176.096 176.096 175.825 0.271 RESID 16 (Q): CA 56.240 56.240 56.448 -0.208 RESID 16 (Q): CB 29.370 29.370 28.024 1.346 RESID 16 (Q): H 8.295 8.295 8.460 -0.166 RESID 17 (S): N 116.692 116.692 112.395 4.297 RESID 17 (S): HA 4.428 4.428 3.862 0.566 RESID 17 (S): C 174.523 174.523 172.465 2.058 RESID 17 (S): CA 58.683 58.683 59.061 -0.378 RESID 17 (S): CB 63.794 63.794 61.885 1.909 RESID 17 (S): H 8.267 8.267 8.834 -0.567 RESID 18 (E): N 122.142 122.142 120.132 2.010 RESID 18 (E): HA 4.363 4.363 4.366 -0.003 RESID 18 (E): C 175.937 175.937 176.738 -0.801 RESID 18 (E): CA 56.305 56.305 55.328 0.977 RESID 18 (E): CB 29.506 29.506 31.594 -2.088 RESID 18 (E): H 8.330 8.330 7.731 0.599 RESID 19 (C): N 120.077 120.077 121.239 -1.162 RESID 19 (C): HA 4.432 4.432 4.195 0.237 RESID 19 (C): C 174.442 174.442 174.354 0.088 RESID 19 (C): CA 58.613 58.613 59.437 -0.824 RESID 19 (C): CB 27.999 27.999 26.506 1.492 RESID 19 (C): H 8.276 8.276 9.077 -0.801 RESID 20 (E): N 123.369 123.369 121.108 2.261 RESID 20 (E): HA 4.303 4.303 2.310 1.993 RESID 20 (E): C 175.858 175.858 174.783 1.075 RESID 20 (E): CA 56.457 56.457 55.233 1.224 RESID 20 (E): CB 29.150 29.150 27.746 1.404 RESID 20 (E): H 8.400 8.400 7.778 0.622 RESID 21 (Y): N 119.980 119.980 118.899 1.081 RESID 21 (Y): HA 4.544 4.544 4.546 -0.002 RESID 21 (Y): C 175.669 175.669 176.455 -0.786 RESID 21 (Y): CA 58.103 58.103 59.632 -1.529 RESID 21 (Y): CB 38.677 38.677 39.565 -0.888 RESID 21 (Y): H 7.991 7.991 7.622 0.369 RESID 22 (T): N 113.984 113.984 110.214 3.770 RESID 22 (T): HA 4.164 4.164 4.576 -0.412 RESID 22 (T): C 174.259 174.259 173.617 0.642 RESID 22 (T): CA 62.381 62.381 62.684 -0.303 RESID 22 (T): CB 69.551 69.551 69.917 -0.366 RESID 22 (T): H 7.821 7.821 8.401 -0.580 RESID 23 (D): N 121.930 121.930 121.385 0.545 RESID 23 (D): HA 4.671 4.671 4.931 -0.260 RESID 23 (D): C 176.164 176.164 174.984 1.180 RESID 23 (D): CA 53.681 53.681 54.661 -0.980 RESID 23 (D): CB 39.606 39.606 41.981 -2.375 RESID 23 (D): H 8.106 8.106 8.621 -0.515 RESID 24 (W): N 121.947 121.947 118.180 3.767 RESID 24 (W): HA 4.482 4.482 4.891 -0.409 RESID 24 (W): C 176.496 176.496 175.268 1.228 RESID 24 (W): CA 58.238 58.238 57.151 1.087 RESID 24 (W): CB 29.189 29.189 29.920 -0.731 RESID 24 (W): H 7.991 7.991 8.010 -0.019 RESID 25 (K): N 119.673 119.673 117.041 2.632 RESID 25 (K): HA 3.989 3.989 4.074 -0.085 RESID 25 (K): C 176.770 176.770 175.539 1.231 RESID 25 (K): CA 57.467 57.467 55.639 1.828 RESID 25 (K): CB 31.953 31.953 31.438 0.515 RESID 25 (K): H 7.588 7.588 7.353 0.235 RESID 26 (S): N 114.157 114.157 114.054 0.103 RESID 26 (S): HA 4.462 4.462 4.488 -0.026 RESID 26 (S): C 175.126 175.126 174.096 1.030 RESID 26 (S): CA 58.673 58.673 58.679 -0.007 RESID 26 (S): CB 63.801 63.801 63.118 0.683 RESID 26 (S): H 7.823 7.823 7.993 -0.170 RESID 27 (S): N 117.353 117.353 116.161 1.192 RESID 27 (S): HA 4.288 4.288 4.465 -0.177 RESID 27 (S): C 175.598 175.598 175.060 0.538 RESID 27 (S): CA 60.216 60.216 59.593 0.623 RESID 27 (S): CB 63.684 63.684 63.397 0.287 RESID 27 (S): H 8.178 8.178 8.022 0.156 RESID 28 (G): N 110.249 110.249 106.143 4.106 RESID 28 (G): C 174.667 174.667 173.959 0.708 RESID 28 (G): CA 46.276 46.276 45.097 1.179 RESID 28 (G): H 8.359 8.359 7.879 0.480 RESID 29 (A): N 121.959 121.959 120.250 1.709 RESID 29 (A): HA 4.328 4.328 3.958 0.370 RESID 29 (A): C 177.873 177.873 176.794 1.079 RESID 29 (A): CA 53.261 53.261 52.840 0.421 RESID 29 (A): CB 19.637 19.637 17.268 2.369 RESID 29 (A): H 7.931 7.931 7.996 -0.065 RESID 30 (L): N 117.460 117.460 114.081 3.379 RESID 30 (L): HA 4.208 4.208 4.575 -0.367 RESID 30 (L): CA 57.392 57.392 55.441 1.951 RESID 30 (L): CB 42.605 42.605 42.401 0.204 RESID 30 (L): H 7.924 7.924 7.966 -0.042 RESID 31 (I): N 117.379 117.379 121.816 -4.437 RESID 31 (I): HA 3.923 3.923 4.238 -0.315 RESID 31 (I): CA 66.011 66.011 64.154 1.857 RESID 31 (I): CB 35.223 35.223 35.777 -0.554 RESID 31 (I): H 8.100 8.100 8.003 0.097 RESID 32 (P): HA 4.318 4.318 4.511 -0.193 RESID 32 (P): C 178.706 178.706 175.711 2.995 RESID 32 (P): CA 66.031 66.031 63.096 2.935 RESID 32 (P): CB 31.267 31.267 30.282 0.985 RESID 33 (A): N 119.040 119.040 121.213 -2.173 RESID 33 (A): HA 4.195 4.195 4.472 -0.277 RESID 33 (A): C 179.052 179.052 176.993 2.059 RESID 33 (A): CA 55.393 55.393 52.419 2.974 RESID 33 (A): CB 18.531 18.531 20.312 -1.781 RESID 33 (A): H 7.462 7.462 7.920 -0.458 RESID 34 (I): N 118.037 118.037 113.352 4.685 RESID 34 (I): HA 3.722 3.722 4.281 -0.559 RESID 34 (I): C 177.827 177.827 176.643 1.184 RESID 34 (I): CA 65.023 65.023 61.914 3.109 RESID 34 (I): CB 37.341 37.341 39.040 -1.699 RESID 34 (I): H 8.176 8.176 7.449 0.727 RESID 35 (Y): N 118.783 118.783 119.915 -1.132 RESID 35 (Y): HA 4.145 4.145 4.252 -0.107 RESID 35 (Y): C 178.062 178.062 177.664 0.398 RESID 35 (Y): CA 61.548 61.548 62.070 -0.522 RESID 35 (Y): CB 37.742 37.742 37.983 -0.242 RESID 35 (Y): H 8.306 8.306 7.734 0.572 RESID 36 (M): N 118.068 118.068 118.013 0.055 RESID 36 (M): HA 4.317 4.317 4.464 -0.147 RESID 36 (M): C 178.183 178.183 177.076 1.107 RESID 36 (M): CA 58.533 58.533 57.858 0.676 RESID 36 (M): CB 32.288 32.288 32.258 0.030 RESID 36 (M): H 8.090 8.090 8.001 0.089 RESID 37 (L): N 120.316 120.316 118.935 1.381 RESID 37 (L): HA 4.115 4.115 4.257 -0.142 RESID 37 (L): C 178.353 178.353 177.239 1.114 RESID 37 (L): CA 58.330 58.330 55.487 2.843 RESID 37 (L): CB 41.914 41.914 40.833 1.081 RESID 37 (L): H 8.106 8.106 7.899 0.207 RESID 38 (V): N 118.385 118.385 116.539 1.846 RESID 38 (V): HA 3.529 3.529 4.004 -0.475 RESID 38 (V): C 178.216 178.216 177.489 0.727 RESID 38 (V): CA 67.042 67.042 63.588 3.454 RESID 38 (V): CB 31.625 31.625 32.084 -0.459 RESID 38 (V): H 8.305 8.305 7.208 1.097 RESID 39 (F): N 120.216 120.216 121.984 -1.768 RESID 39 (F): HA 4.261 4.261 4.147 0.114 RESID 39 (F): C 178.597 178.597 176.277 2.320 RESID 39 (F): CA 61.320 61.320 62.853 -1.534 RESID 39 (F): CB 38.889 38.889 39.633 -0.744 RESID 39 (F): H 8.196 8.196 8.142 0.054 RESID 40 (L): N 120.772 120.772 117.696 3.076 RESID 40 (L): HA 4.050 4.050 4.377 -0.327 RESID 40 (L): C 179.666 179.666 176.029 3.637 RESID 40 (L): CA 57.906 57.906 54.604 3.302 RESID 40 (L): CB 42.340 42.340 41.186 1.154 RESID 40 (L): H 8.452 8.452 7.733 0.719 RESID 41 (L): N 119.185 119.185 119.914 -0.729 RESID 41 (L): HA 4.099 4.099 4.483 -0.384 RESID 41 (L): C 178.878 178.878 176.298 2.580 RESID 41 (L): CA 57.386 57.386 56.551 0.835 RESID 41 (L): CB 41.855 41.855 42.927 -1.072 RESID 41 (L): H 8.435 8.435 7.948 0.487 RESID 42 (G): N 105.718 105.718 106.195 -0.477 RESID 42 (G): C 174.908 174.908 174.638 0.270 RESID 42 (G): CA 46.642 46.642 47.160 -0.518 RESID 42 (G): H 8.208 8.208 8.270 -0.062 RESID 43 (T): N 111.959 111.959 115.144 -3.185 RESID 43 (T): HA 4.348 4.348 4.343 0.005 RESID 43 (T): C 175.665 175.665 174.299 1.366 RESID 43 (T): CA 63.097 63.097 62.091 1.006 RESID 43 (T): CB 69.867 69.867 69.276 0.591 RESID 43 (T): H 7.789 7.789 7.241 0.548 RESID 44 (T): N 113.271 113.271 116.225 -2.954 RESID 44 (T): HA 4.308 4.308 3.972 0.336 RESID 44 (T): C 175.754 175.754 175.466 0.288 RESID 44 (T): CA 63.194 63.194 63.678 -0.484 RESID 44 (T): CB 70.171 70.171 67.797 2.374 RESID 44 (T): H 7.833 7.833 8.584 -0.751 RESID 45 (G): N 109.879 109.879 108.762 1.117 RESID 45 (G): C 175.221 175.221 174.333 0.888 RESID 45 (G): CA 46.539 46.539 44.947 1.592 RESID 45 (G): H 8.259 8.259 7.903 0.356 RESID 46 (N): N 117.998 117.998 115.746 2.252 RESID 46 (N): HA 4.612 4.612 4.923 -0.311 RESID 46 (N): C 176.215 176.215 175.638 0.577 RESID 46 (N): CA 54.840 54.840 52.535 2.305 RESID 46 (N): CB 38.566 38.566 39.700 -1.134 RESID 46 (N): H 8.235 8.235 8.548 -0.313 RESID 47 (G): N 106.990 106.990 107.375 -0.385 RESID 47 (G): C 174.659 174.659 174.630 0.029 RESID 47 (G): CA 46.979 46.979 45.292 1.687 RESID 47 (G): H 8.425 8.425 7.737 0.688 RESID 48 (L): N 120.699 120.699 113.548 7.151 RESID 48 (L): HA 4.300 4.300 4.813 -0.513 RESID 48 (L): C 179.482 179.482 176.572 2.910 RESID 48 (L): CA 57.445 57.445 55.556 1.889 RESID 48 (L): CB 41.566 41.566 41.920 -0.354 RESID 48 (L): H 7.956 7.956 7.493 0.463 RESID 49 (V): N 120.101 120.101 120.465 -0.364 RESID 49 (V): HA 3.879 3.879 4.028 -0.149 RESID 49 (V): C 177.535 177.535 176.871 0.664 RESID 49 (V): CA 65.862 65.862 64.429 1.433 RESID 49 (V): CB 31.779 31.779 31.951 -0.172 RESID 49 (V): H 7.919 7.919 7.777 0.142 RESID 50 (L): N 119.268 119.268 116.001 3.267 RESID 50 (L): HA 4.043 4.043 4.606 -0.563 RESID 50 (L): CA 57.845 57.845 56.853 0.992 RESID 50 (L): CB 41.877 41.877 42.055 -0.178 RESID 50 (L): H 7.731 7.731 7.787 -0.056 RESID 51 (W): N 118.033 118.033 122.076 -4.043 RESID 51 (W): HA 4.592 4.592 4.440 0.152 RESID 51 (W): C 177.302 177.302 177.305 -0.003 RESID 51 (W): CA 59.789 59.789 59.907 -0.118 RESID 51 (W): CB 30.207 30.207 28.843 1.364 RESID 51 (W): H 8.070 8.070 8.632 -0.562 RESID 52 (T): N 113.014 113.014 114.671 -1.657 RESID 52 (T): HA 3.746 3.746 3.973 -0.227 RESID 52 (T): C 176.361 176.361 175.862 0.499 RESID 52 (T): CA 66.443 66.443 63.677 2.766 RESID 52 (T): CB 69.017 69.017 68.246 0.771 RESID 52 (T): H 8.101 8.101 7.992 0.109 RESID 53 (V): N 120.231 120.231 122.171 -1.940 RESID 53 (V): HA 3.678 3.678 3.752 -0.074 RESID 53 (V): C 177.482 177.482 176.334 1.148 RESID 53 (V): CA 66.158 66.158 65.739 0.419 RESID 53 (V): CB 31.767 31.767 31.696 0.071 RESID 53 (V): H 7.905 7.905 8.421 -0.516 RESID 54 (F): N 118.609 118.609 116.994 1.615 RESID 54 (F): HA 4.233 4.233 4.599 -0.366 RESID 54 (F): CA 60.666 60.666 57.601 3.065 RESID 54 (F): CB 39.258 39.258 39.154 0.104 RESID 54 (F): H 8.025 8.025 7.243 0.782 RESID 55 (R): N 117.305 117.305 121.353 -4.048 RESID 55 (R): HA 3.808 3.808 4.090 -0.282 RESID 55 (R): CA 57.710 57.710 57.952 -0.242 RESID 55 (R): CB 29.663 29.663 31.209 -1.546 RESID 55 (R): H 8.025 8.025 8.025 -0.000 RESID 56 (K): N 118.321 118.321 120.335 -2.014 RESID 56 (K): HA 4.170 4.170 3.953 0.217 RESID 56 (K): CA 57.440 57.440 58.938 -1.498 RESID 56 (K): CB 32.929 32.929 31.715 1.214 RESID 56 (K): H 7.717 7.717 7.790 -0.073 RESID 57 (K): N 118.349 118.349 117.264 1.085 RESID 57 (K): HA 4.289 4.289 4.039 0.250 RESID 57 (K): C 176.891 176.891 176.791 0.100 RESID 57 (K): CA 56.373 56.373 56.611 -0.238 RESID 57 (K): CB 32.864 32.864 32.520 0.344 RESID 57 (K): H 7.872 7.872 8.093 -0.221 RESID 58 (G): N 107.442 107.442 105.840 1.602 RESID 58 (G): C 173.263 173.263 173.549 -0.286 RESID 58 (G): CA 45.557 45.557 44.706 0.851 RESID 58 (G): H 8.060 8.060 7.836 0.224 RESID 59 (H): N 116.928 116.928 121.646 -4.718 RESID 59 (H): HA 4.668 4.668 4.177 0.491 RESID 59 (H): C 173.935 173.935 174.444 -0.509 RESID 59 (H): CA 55.085 55.085 57.314 -2.229 RESID 59 (H): CB 29.223 29.223 29.761 -0.538 RESID 59 (H): H 8.076 8.076 8.427 -0.351 RESID 60 (H): N 119.187 119.187 117.522 1.665 RESID 60 (H): HA 4.671 4.671 3.669 1.002 RESID 60 (H): C 173.926 173.926 174.332 -0.406 RESID 60 (H): CA 55.429 55.429 57.018 -1.589 RESID 60 (H): CB 29.157 29.157 30.072 -0.915 RESID 60 (H): H 8.547 8.547 7.639 0.908 RESID 61 (H): N 120.017 120.017 114.479 5.538 RESID 61 (H): HA 4.667 4.667 4.805 -0.138 RESID 61 (H): C 173.994 173.994 174.174 -0.180 RESID 61 (H): CA 55.433 55.433 55.496 -0.063 RESID 61 (H): CB 29.201 29.201 27.846 1.355 RESID 61 (H): H 8.662 8.662 7.733 0.929 RESID 62 (H): N 120.463 120.463 117.625 2.838 RESID 62 (H): HA 4.657 4.657 4.129 0.528 RESID 62 (H): C 173.939 173.939 174.577 -0.638 RESID 62 (H): CA 55.376 55.376 57.417 -2.041 RESID 62 (H): CB 29.291 29.291 27.640 1.651 RESID 62 (H): H 8.729 8.729 9.050 -0.321 RESID 63 (H): N 120.370 120.370 120.105 0.265 RESID 63 (H): HA 4.658 4.658 4.292 0.366 RESID 63 (H): C 173.564 173.564 174.458 -0.894 RESID 63 (H): CA 55.608 55.608 55.622 -0.014 RESID 63 (H): CB 29.365 29.365 28.168 1.197 RESID 63 (H): H 8.619 8.619 8.441 0.178 N HA C CA CB H RESID 3 (E): 0.580 -0.060 -0.230 0.572 1.516 -0.031 RESID 4 (G): -1.770 ----- -0.130 0.969 ----- 0.088 RESID 5 (G): 2.000 ----- -0.032 0.803 ----- 0.508 RESID 6 (D): 2.220 0.758 1.142 -0.274 0.557 -0.127 RESID 7 (F): 7.029 0.397 1.946 0.385 2.254 0.366 RESID 8 (D): 1.757 -0.192 0.701 0.336 -1.185 0.001 RESID 9 (N): 0.320 -0.069 -0.233 -0.914 -0.201 -0.621 RESID 10 (Y): 4.419 -0.110 0.995 -0.847 -1.793 -0.010 RESID 11 (Y): 3.305 -0.477 1.073 1.571 -0.479 -0.071 RESID 12 (G): 1.095 ----- 0.448 0.281 ----- -0.250 RESID 13 (A): 3.595 0.075 1.975 0.133 1.171 -0.053 RESID 14 (D): -0.967 -0.136 0.243 -0.106 -1.835 -0.253 RESID 15 (N): -0.052 -0.075 0.671 0.369 -0.058 0.243 RESID 16 (Q): -0.987 0.057 0.271 -0.208 1.346 -0.166 RESID 17 (S): 4.297 0.566 2.058 -0.378 1.909 -0.567 RESID 18 (E): 2.010 -0.003 -0.801 0.977 -2.088 0.599 RESID 19 (C): -1.162 0.237 0.088 -0.824 1.492 -0.801 RESID 20 (E): 2.261 1.993 1.075 1.224 1.404 0.622 RESID 21 (Y): 1.081 -0.002 -0.786 -1.529 -0.888 0.369 RESID 22 (T): 3.770 -0.412 0.642 -0.303 -0.366 -0.580 RESID 23 (D): 0.545 -0.260 1.180 -0.980 -2.375 -0.515 RESID 24 (W): 3.767 -0.409 1.228 1.087 -0.731 -0.019 RESID 25 (K): 2.632 -0.085 1.231 1.828 0.515 0.235 RESID 26 (S): 0.103 -0.026 1.030 -0.007 0.683 -0.170 RESID 27 (S): 1.192 -0.177 0.538 0.623 0.287 0.156 RESID 28 (G): 4.106 ----- 0.708 1.179 ----- 0.480 RESID 29 (A): 1.709 0.370 1.079 0.421 2.369 -0.065 RESID 30 (L): 3.379 -0.367 ----- 1.951 0.204 -0.042 RESID 31 (I): -4.437 -0.315 ----- 1.857 -0.554 0.097 RESID 32 (P): ----- -0.193 2.995 2.935 0.985 ----- RESID 33 (A): -2.173 -0.277 2.059 2.974 -1.781 -0.458 RESID 34 (I): 4.685 -0.559 1.184 3.109 -1.699 0.727 RESID 35 (Y): -1.132 -0.107 0.398 -0.522 -0.242 0.572 RESID 36 (M): 0.055 -0.147 1.107 0.676 0.030 0.089 RESID 37 (L): 1.381 -0.142 1.114 2.843 1.081 0.207 RESID 38 (V): 1.846 -0.475 0.727 3.454 -0.459 1.097 RESID 39 (F): -1.768 0.114 2.320 -1.534 -0.744 0.054 RESID 40 (L): 3.076 -0.327 3.637 3.302 1.154 0.719 RESID 41 (L): -0.729 -0.384 2.580 0.835 -1.072 0.487 RESID 42 (G): -0.477 ----- 0.270 -0.518 ----- -0.062 RESID 43 (T): -3.185 0.005 1.366 1.006 0.591 0.548 RESID 44 (T): -2.954 0.336 0.288 -0.484 2.374 -0.751 RESID 45 (G): 1.117 ----- 0.888 1.592 ----- 0.356 RESID 46 (N): 2.252 -0.311 0.577 2.305 -1.134 -0.313 RESID 47 (G): -0.385 ----- 0.029 1.687 ----- 0.688 RESID 48 (L): 7.151 -0.513 2.910 1.889 -0.354 0.463 RESID 49 (V): -0.364 -0.149 0.664 1.433 -0.172 0.142 RESID 50 (L): 3.267 -0.563 ----- 0.992 -0.178 -0.056 RESID 51 (W): -4.043 0.152 -0.003 -0.118 1.364 -0.562 RESID 52 (T): -1.657 -0.227 0.499 2.766 0.771 0.109 RESID 53 (V): -1.940 -0.074 1.148 0.419 0.071 -0.516 RESID 54 (F): 1.615 -0.366 ----- 3.065 0.104 0.782 RESID 55 (R): -4.048 -0.282 ----- -0.242 -1.546 -0.000 RESID 56 (K): -2.014 0.217 ----- -1.498 1.214 -0.073 RESID 57 (K): 1.085 0.250 0.100 -0.238 0.344 -0.221 RESID 58 (G): 1.602 ----- -0.286 0.851 ----- 0.224 RESID 59 (H): -4.718 0.491 -0.509 -2.229 -0.538 -0.351 RESID 60 (H): 1.665 1.002 -0.406 -1.589 -0.915 0.908 RESID 61 (H): 5.538 -0.138 -0.180 -0.063 1.355 0.929 RESID 62 (H): 2.838 0.528 -0.638 -2.041 1.651 -0.321 RESID 63 (H): 0.265 0.366 -0.894 -0.014 1.197 0.178 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 61 Average Difference: -0.967 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 65 Average Difference: -0.003 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 56 Average Difference: -0.755 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 62 Average Difference: -0.604 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 54 Average Difference: -0.127 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 61 Average Difference: -0.086 +/- 0.439 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.842 1.703 RESID 2 (E): HA 4.386 4.386 4.231 0.155 RESID 2 (E): C 175.742 175.742 175.584 0.158 RESID 2 (E): CA 56.363 56.363 56.749 -0.386 RESID 2 (E): CB 29.755 29.755 30.330 -0.575 RESID 2 (E): H 8.765 8.765 8.319 0.446 RESID 3 (E): N 122.227 122.227 122.809 -0.582 RESID 3 (E): HA 4.333 4.333 4.242 0.091 RESID 3 (E): C 176.636 176.636 177.841 -1.205 RESID 3 (E): CA 56.488 56.488 57.192 -0.704 RESID 3 (E): CB 29.757 29.757 29.635 0.122 RESID 3 (E): H 8.550 8.550 8.490 0.060 RESID 4 (G): N 110.108 110.108 106.150 3.958 RESID 4 (G): C 174.548 174.548 174.398 0.150 RESID 4 (G): CA 45.475 45.475 45.761 -0.286 RESID 4 (G): H 8.453 8.453 8.677 -0.224 RESID 5 (G): N 108.466 108.466 109.244 -0.778 RESID 5 (G): C 173.790 173.790 173.102 0.688 RESID 5 (G): CA 45.364 45.364 44.873 0.491 RESID 5 (G): H 8.168 8.168 8.090 0.078 RESID 6 (D): N 119.764 119.764 122.599 -2.835 RESID 6 (D): HA 4.583 4.583 4.724 -0.141 RESID 6 (D): C 175.811 175.811 174.974 0.837 RESID 6 (D): CA 53.992 53.992 55.077 -1.085 RESID 6 (D): CB 40.257 40.257 42.021 -1.764 RESID 6 (D): H 8.187 8.187 8.897 -0.710 RESID 7 (F): N 119.941 119.941 119.387 0.554 RESID 7 (F): HA 4.566 4.566 4.803 -0.237 RESID 7 (F): C 175.636 175.636 173.424 2.212 RESID 7 (F): CA 58.071 58.071 58.313 -0.242 RESID 7 (F): CB 39.319 39.319 39.744 -0.425 RESID 7 (F): H 8.103 8.103 8.036 0.067 RESID 8 (D): N 120.418 120.418 119.903 0.515 RESID 8 (D): HA 4.537 4.537 4.578 -0.041 RESID 8 (D): C 175.548 175.548 175.171 0.377 RESID 8 (D): CA 54.373 54.373 54.074 0.299 RESID 8 (D): CB 40.386 40.386 41.137 -0.751 RESID 8 (D): H 8.177 8.177 7.835 0.342 RESID 9 (N): N 118.260 118.260 119.051 -0.791 RESID 9 (N): HA 4.587 4.587 4.608 -0.021 RESID 9 (N): C 174.782 174.782 174.575 0.207 RESID 9 (N): CA 53.397 53.397 51.956 1.441 RESID 9 (N): CB 38.762 38.762 38.254 0.508 RESID 9 (N): H 8.057 8.057 7.847 0.210 RESID 10 (Y): N 120.145 120.145 120.138 0.007 RESID 10 (Y): HA 4.439 4.439 3.721 0.718 RESID 10 (Y): C 175.520 175.520 174.160 1.360 RESID 10 (Y): CA 58.369 58.369 59.003 -0.634 RESID 10 (Y): CB 38.749 38.749 36.670 2.079 RESID 10 (Y): H 7.951 7.951 7.976 -0.025 RESID 11 (Y): N 121.223 121.223 114.605 6.618 RESID 11 (Y): HA 4.499 4.499 4.076 0.423 RESID 11 (Y): C 175.974 175.974 176.278 -0.304 RESID 11 (Y): CA 58.073 58.073 57.801 0.272 RESID 11 (Y): CB 38.671 38.671 34.619 4.052 RESID 11 (Y): H 7.971 7.971 7.026 0.945 RESID 12 (G): N 109.861 109.861 105.241 4.620 RESID 12 (G): C 173.775 173.775 174.296 -0.521 RESID 12 (G): CA 45.380 45.380 45.925 -0.545 RESID 12 (G): H 7.769 7.769 8.024 -0.255 RESID 13 (A): N 123.378 123.378 121.558 1.820 RESID 13 (A): HA 4.302 4.302 4.372 -0.070 RESID 13 (A): C 177.509 177.509 175.369 2.140 RESID 13 (A): CA 52.627 52.627 52.192 0.435 RESID 13 (A): CB 19.444 19.444 19.477 -0.033 RESID 13 (A): H 7.975 7.975 7.889 0.086 RESID 14 (D): N 118.494 118.494 120.526 -2.032 RESID 14 (D): HA 4.634 4.634 4.349 0.285 RESID 14 (D): C 175.747 175.747 175.161 0.586 RESID 14 (D): CA 54.002 54.002 53.773 0.229 RESID 14 (D): CB 40.162 40.162 40.264 -0.102 RESID 14 (D): H 8.307 8.307 7.357 0.950 RESID 15 (N): N 118.834 118.834 114.288 4.546 RESID 15 (N): HA 4.662 4.662 4.464 0.198 RESID 15 (N): C 175.258 175.258 174.035 1.223 RESID 15 (N): CA 53.515 53.515 54.283 -0.768 RESID 15 (N): CB 38.757 38.757 36.947 1.810 RESID 15 (N): H 8.221 8.221 8.205 0.016 RESID 16 (Q): N 120.413 120.413 120.716 -0.303 RESID 16 (Q): HA 4.355 4.355 4.597 -0.242 RESID 16 (Q): C 176.096 176.096 176.022 0.074 RESID 16 (Q): CA 56.240 56.240 56.587 -0.347 RESID 16 (Q): CB 29.370 29.370 30.870 -1.500 RESID 16 (Q): H 8.295 8.295 8.601 -0.306 RESID 17 (S): N 116.692 116.692 112.588 4.104 RESID 17 (S): HA 4.428 4.428 4.574 -0.146 RESID 17 (S): C 174.523 174.523 174.019 0.504 RESID 17 (S): CA 58.683 58.683 58.679 0.004 RESID 17 (S): CB 63.794 63.794 63.251 0.543 RESID 17 (S): H 8.267 8.267 7.843 0.424 RESID 18 (E): N 122.142 122.142 120.906 1.236 RESID 18 (E): HA 4.363 4.363 4.507 -0.144 RESID 18 (E): C 175.937 175.937 175.280 0.657 RESID 18 (E): CA 56.305 56.305 56.708 -0.403 RESID 18 (E): CB 29.506 29.506 31.218 -1.712 RESID 18 (E): H 8.330 8.330 8.568 -0.238 RESID 19 (C): N 120.077 120.077 116.718 3.359 RESID 19 (C): HA 4.432 4.432 4.837 -0.405 RESID 19 (C): C 174.442 174.442 173.226 1.216 RESID 19 (C): CA 58.613 58.613 57.651 0.962 RESID 19 (C): CB 27.999 27.999 28.529 -0.530 RESID 19 (C): H 8.276 8.276 7.725 0.551 RESID 20 (E): N 123.369 123.369 119.253 4.116 RESID 20 (E): HA 4.303 4.303 4.413 -0.110 RESID 20 (E): C 175.858 175.858 175.674 0.184 RESID 20 (E): CA 56.457 56.457 55.619 0.838 RESID 20 (E): CB 29.150 29.150 29.869 -0.719 RESID 20 (E): H 8.400 8.400 8.496 -0.096 RESID 21 (Y): N 119.980 119.980 119.151 0.829 RESID 21 (Y): HA 4.544 4.544 4.646 -0.102 RESID 21 (Y): C 175.669 175.669 176.039 -0.370 RESID 21 (Y): CA 58.103 58.103 60.093 -1.990 RESID 21 (Y): CB 38.677 38.677 39.602 -0.925 RESID 21 (Y): H 7.991 7.991 8.044 -0.053 RESID 22 (T): N 113.984 113.984 110.929 3.055 RESID 22 (T): HA 4.164 4.164 4.756 -0.592 RESID 22 (T): C 174.259 174.259 173.748 0.511 RESID 22 (T): CA 62.381 62.381 62.063 0.318 RESID 22 (T): CB 69.551 69.551 69.342 0.209 RESID 22 (T): H 7.821 7.821 8.121 -0.300 RESID 23 (D): N 121.930 121.930 121.975 -0.045 RESID 23 (D): HA 4.671 4.671 4.743 -0.072 RESID 23 (D): C 176.164 176.164 178.138 -1.974 RESID 23 (D): CA 53.681 53.681 55.308 -1.627 RESID 23 (D): CB 39.606 39.606 42.226 -2.620 RESID 23 (D): H 8.106 8.106 8.546 -0.440 RESID 24 (W): N 121.947 121.947 119.933 2.014 RESID 24 (W): HA 4.482 4.482 4.428 0.054 RESID 24 (W): C 176.496 176.496 174.964 1.532 RESID 24 (W): CA 58.238 58.238 58.997 -0.759 RESID 24 (W): CB 29.189 29.189 28.122 1.067 RESID 24 (W): H 7.991 7.991 8.290 -0.299 RESID 25 (K): N 119.673 119.673 115.148 4.525 RESID 25 (K): HA 3.989 3.989 3.962 0.027 RESID 25 (K): C 176.770 176.770 175.063 1.707 RESID 25 (K): CA 57.467 57.467 54.919 2.548 RESID 25 (K): CB 31.953 31.953 31.102 0.851 RESID 25 (K): H 7.588 7.588 7.069 0.518 RESID 26 (S): N 114.157 114.157 114.203 -0.046 RESID 26 (S): HA 4.462 4.462 3.995 0.467 RESID 26 (S): C 175.126 175.126 174.222 0.904 RESID 26 (S): CA 58.673 58.673 59.453 -0.779 RESID 26 (S): CB 63.801 63.801 62.104 1.697 RESID 26 (S): H 7.823 7.823 7.705 0.118 RESID 27 (S): N 117.353 117.353 118.518 -1.165 RESID 27 (S): HA 4.288 4.288 4.499 -0.211 RESID 27 (S): C 175.598 175.598 174.201 1.397 RESID 27 (S): CA 60.216 60.216 58.581 1.635 RESID 27 (S): CB 63.684 63.684 64.254 -0.570 RESID 27 (S): H 8.178 8.178 8.307 -0.129 RESID 28 (G): N 110.249 110.249 109.441 0.808 RESID 28 (G): C 174.667 174.667 172.775 1.892 RESID 28 (G): CA 46.276 46.276 45.461 0.815 RESID 28 (G): H 8.359 8.359 7.957 0.402 RESID 29 (A): N 121.959 121.959 121.292 0.667 RESID 29 (A): HA 4.328 4.328 4.382 -0.054 RESID 29 (A): C 177.873 177.873 176.566 1.307 RESID 29 (A): CA 53.261 53.261 53.014 0.247 RESID 29 (A): CB 19.637 19.637 19.702 -0.065 RESID 29 (A): H 7.931 7.931 8.025 -0.094 RESID 30 (L): N 117.460 117.460 114.117 3.343 RESID 30 (L): HA 4.208 4.208 4.463 -0.256 RESID 30 (L): CA 57.392 57.392 55.550 1.842 RESID 30 (L): CB 42.605 42.605 41.541 1.063 RESID 30 (L): H 7.924 7.924 7.634 0.290 RESID 31 (I): N 117.379 117.379 122.287 -4.908 RESID 31 (I): HA 3.923 3.923 4.035 -0.112 RESID 31 (I): CA 66.011 66.011 63.946 2.065 RESID 31 (I): CB 35.223 35.223 36.377 -1.154 RESID 31 (I): H 8.100 8.100 8.128 -0.028 RESID 32 (P): HA 4.318 4.318 4.511 -0.193 RESID 32 (P): C 178.706 178.706 175.677 3.029 RESID 32 (P): CA 66.031 66.031 63.043 2.988 RESID 32 (P): CB 31.267 31.267 30.559 0.708 RESID 33 (A): N 119.040 119.040 121.638 -2.598 RESID 33 (A): HA 4.195 4.195 4.492 -0.297 RESID 33 (A): C 179.052 179.052 178.286 0.766 RESID 33 (A): CA 55.393 55.393 53.029 2.364 RESID 33 (A): CB 18.531 18.531 20.537 -2.006 RESID 33 (A): H 7.462 7.462 7.558 -0.096 RESID 34 (I): N 118.037 118.037 114.873 3.164 RESID 34 (I): HA 3.722 3.722 4.320 -0.598 RESID 34 (I): C 177.827 177.827 176.648 1.179 RESID 34 (I): CA 65.023 65.023 63.009 2.014 RESID 34 (I): CB 37.341 37.341 39.174 -1.833 RESID 34 (I): H 8.176 8.176 7.592 0.584 RESID 35 (Y): N 118.783 118.783 119.772 -0.989 RESID 35 (Y): HA 4.145 4.145 4.438 -0.293 RESID 35 (Y): C 178.062 178.062 175.438 2.624 RESID 35 (Y): CA 61.548 61.548 59.725 1.823 RESID 35 (Y): CB 37.742 37.742 38.005 -0.263 RESID 35 (Y): H 8.306 8.306 7.755 0.551 RESID 36 (M): N 118.068 118.068 115.671 2.397 RESID 36 (M): HA 4.317 4.317 4.606 -0.289 RESID 36 (M): C 178.183 178.183 176.684 1.499 RESID 36 (M): CA 58.533 58.533 57.340 1.193 RESID 36 (M): CB 32.288 32.288 34.345 -2.057 RESID 36 (M): H 8.090 8.090 7.655 0.435 RESID 37 (L): N 120.316 120.316 119.453 0.863 RESID 37 (L): HA 4.115 4.115 4.229 -0.114 RESID 37 (L): C 178.353 178.353 177.457 0.896 RESID 37 (L): CA 58.330 58.330 56.815 1.515 RESID 37 (L): CB 41.914 41.914 41.290 0.624 RESID 37 (L): H 8.106 8.106 8.277 -0.171 RESID 38 (V): N 118.385 118.385 116.825 1.560 RESID 38 (V): HA 3.529 3.529 4.008 -0.479 RESID 38 (V): C 178.216 178.216 176.771 1.445 RESID 38 (V): CA 67.042 67.042 63.673 3.369 RESID 38 (V): CB 31.625 31.625 32.877 -1.252 RESID 38 (V): H 8.305 8.305 7.339 0.966 RESID 39 (F): N 120.216 120.216 123.044 -2.828 RESID 39 (F): HA 4.261 4.261 4.126 0.135 RESID 39 (F): C 178.597 178.597 175.650 2.947 RESID 39 (F): CA 61.320 61.320 61.732 -0.412 RESID 39 (F): CB 38.889 38.889 39.775 -0.886 RESID 39 (F): H 8.196 8.196 7.998 0.198 RESID 40 (L): N 120.772 120.772 115.937 4.835 RESID 40 (L): HA 4.050 4.050 4.345 -0.295 RESID 40 (L): C 179.666 179.666 175.708 3.958 RESID 40 (L): CA 57.906 57.906 54.307 3.599 RESID 40 (L): CB 42.340 42.340 41.214 1.126 RESID 40 (L): H 8.452 8.452 7.602 0.850 RESID 41 (L): N 119.185 119.185 119.178 0.007 RESID 41 (L): HA 4.099 4.099 4.580 -0.480 RESID 41 (L): C 178.878 178.878 177.230 1.648 RESID 41 (L): CA 57.386 57.386 55.974 1.412 RESID 41 (L): CB 41.855 41.855 43.926 -2.071 RESID 41 (L): H 8.435 8.435 7.035 1.400 RESID 42 (G): N 105.718 105.718 105.952 -0.234 RESID 42 (G): C 174.908 174.908 174.613 0.295 RESID 42 (G): CA 46.642 46.642 46.762 -0.120 RESID 42 (G): H 8.208 8.208 7.840 0.368 RESID 43 (T): N 111.959 111.959 111.727 0.232 RESID 43 (T): HA 4.348 4.348 4.397 -0.049 RESID 43 (T): C 175.665 175.665 175.727 -0.062 RESID 43 (T): CA 63.097 63.097 61.442 1.655 RESID 43 (T): CB 69.867 69.867 69.155 0.712 RESID 43 (T): H 7.789 7.789 7.261 0.528 RESID 44 (T): N 113.271 113.271 118.222 -4.951 RESID 44 (T): HA 4.308 4.308 3.742 0.566 RESID 44 (T): C 175.754 175.754 174.860 0.894 RESID 44 (T): CA 63.194 63.194 64.959 -1.765 RESID 44 (T): CB 70.171 70.171 68.226 1.945 RESID 44 (T): H 7.833 7.833 7.910 -0.077 RESID 45 (G): N 109.879 109.879 106.839 3.040 RESID 45 (G): C 175.221 175.221 173.445 1.776 RESID 45 (G): CA 46.539 46.539 44.767 1.772 RESID 45 (G): H 8.259 8.259 8.004 0.255 RESID 46 (N): N 117.998 117.998 116.911 1.087 RESID 46 (N): HA 4.612 4.612 4.239 0.373 RESID 46 (N): C 176.215 176.215 174.652 1.563 RESID 46 (N): CA 54.840 54.840 54.590 0.250 RESID 46 (N): CB 38.566 38.566 37.066 1.500 RESID 46 (N): H 8.235 8.235 8.794 -0.559 RESID 47 (G): N 106.990 106.990 105.460 1.530 RESID 47 (G): C 174.659 174.659 175.361 -0.702 RESID 47 (G): CA 46.979 46.979 45.336 1.643 RESID 47 (G): H 8.425 8.425 8.013 0.412 RESID 48 (L): N 120.699 120.699 120.913 -0.214 RESID 48 (L): HA 4.300 4.300 4.069 0.231 RESID 48 (L): C 179.482 179.482 177.227 2.255 RESID 48 (L): CA 57.445 57.445 57.547 -0.102 RESID 48 (L): CB 41.566 41.566 40.941 0.625 RESID 48 (L): H 7.956 7.956 8.366 -0.410 RESID 49 (V): N 120.101 120.101 117.325 2.776 RESID 49 (V): HA 3.879 3.879 3.787 0.092 RESID 49 (V): C 177.535 177.535 177.560 -0.025 RESID 49 (V): CA 65.862 65.862 65.351 0.511 RESID 49 (V): CB 31.779 31.779 32.020 -0.241 RESID 49 (V): H 7.919 7.919 7.769 0.150 RESID 50 (L): N 119.268 119.268 114.018 5.250 RESID 50 (L): HA 4.043 4.043 4.638 -0.595 RESID 50 (L): CA 57.845 57.845 56.714 1.131 RESID 50 (L): CB 41.877 41.877 42.052 -0.175 RESID 50 (L): H 7.731 7.731 7.413 0.318 RESID 51 (W): N 118.033 118.033 122.266 -4.233 RESID 51 (W): HA 4.592 4.592 4.449 0.143 RESID 51 (W): C 177.302 177.302 176.448 0.854 RESID 51 (W): CA 59.789 59.789 59.819 -0.030 RESID 51 (W): CB 30.207 30.207 28.986 1.220 RESID 51 (W): H 8.070 8.070 8.661 -0.591 RESID 52 (T): N 113.014 113.014 112.569 0.445 RESID 52 (T): HA 3.746 3.746 4.359 -0.613 RESID 52 (T): C 176.361 176.361 175.656 0.705 RESID 52 (T): CA 66.443 66.443 64.389 2.054 RESID 52 (T): CB 69.017 69.017 69.612 -0.595 RESID 52 (T): H 8.101 8.101 7.683 0.418 RESID 53 (V): N 120.231 120.231 122.463 -2.232 RESID 53 (V): HA 3.678 3.678 3.710 -0.032 RESID 53 (V): C 177.482 177.482 177.550 -0.068 RESID 53 (V): CA 66.158 66.158 66.853 -0.695 RESID 53 (V): CB 31.767 31.767 31.909 -0.142 RESID 53 (V): H 7.905 7.905 7.788 0.117 RESID 54 (F): N 118.609 118.609 119.955 -1.346 RESID 54 (F): HA 4.233 4.233 4.097 0.136 RESID 54 (F): CA 60.666 60.666 60.234 0.432 RESID 54 (F): CB 39.258 39.258 38.875 0.383 RESID 54 (F): H 8.025 8.025 7.659 0.366 RESID 55 (R): N 117.305 117.305 118.356 -1.051 RESID 55 (R): HA 3.808 3.808 3.408 0.400 RESID 55 (R): CA 57.710 57.710 57.351 0.359 RESID 55 (R): CB 29.663 29.663 30.642 -0.979 RESID 55 (R): H 8.025 8.025 7.935 0.090 RESID 56 (K): N 118.321 118.321 119.152 -0.831 RESID 56 (K): HA 4.170 4.170 3.956 0.214 RESID 56 (K): CA 57.440 57.440 58.762 -1.322 RESID 56 (K): CB 32.929 32.929 31.808 1.121 RESID 56 (K): H 7.717 7.717 7.925 -0.208 RESID 57 (K): N 118.349 118.349 116.271 2.078 RESID 57 (K): HA 4.289 4.289 4.177 0.112 RESID 57 (K): C 176.891 176.891 176.988 -0.097 RESID 57 (K): CA 56.373 56.373 56.243 0.130 RESID 57 (K): CB 32.864 32.864 32.924 -0.060 RESID 57 (K): H 7.872 7.872 7.397 0.475 RESID 58 (G): N 107.442 107.442 109.048 -1.606 RESID 58 (G): C 173.263 173.263 173.798 -0.535 RESID 58 (G): CA 45.557 45.557 45.396 0.161 RESID 58 (G): H 8.060 8.060 7.792 0.268 RESID 59 (H): N 116.928 116.928 122.918 -5.990 RESID 59 (H): HA 4.668 4.668 4.100 0.568 RESID 59 (H): C 173.935 173.935 174.584 -0.649 RESID 59 (H): CA 55.085 55.085 57.726 -2.641 RESID 59 (H): CB 29.223 29.223 29.697 -0.474 RESID 59 (H): H 8.076 8.076 8.457 -0.381 RESID 60 (H): N 119.187 119.187 115.721 3.466 RESID 60 (H): HA 4.671 4.671 4.183 0.488 RESID 60 (H): C 173.926 173.926 174.365 -0.439 RESID 60 (H): CA 55.429 55.429 56.762 -1.333 RESID 60 (H): CB 29.157 29.157 29.880 -0.723 RESID 60 (H): H 8.547 8.547 7.659 0.888 RESID 61 (H): N 120.017 120.017 116.090 3.927 RESID 61 (H): HA 4.667 4.667 4.204 0.463 RESID 61 (H): C 173.994 173.994 174.424 -0.430 RESID 61 (H): CA 55.433 55.433 56.871 -1.438 RESID 61 (H): CB 29.201 29.201 27.674 1.527 RESID 61 (H): H 8.662 8.662 7.643 1.019 RESID 62 (H): N 120.463 120.463 116.710 3.753 RESID 62 (H): HA 4.657 4.657 4.427 0.230 RESID 62 (H): C 173.939 173.939 174.308 -0.369 RESID 62 (H): CA 55.376 55.376 56.370 -0.994 RESID 62 (H): CB 29.291 29.291 30.197 -0.906 RESID 62 (H): H 8.729 8.729 7.843 0.886 RESID 63 (H): N 120.370 120.370 118.217 2.153 RESID 63 (H): HA 4.658 4.658 4.777 -0.119 RESID 63 (H): C 173.564 173.564 175.432 -1.868 RESID 63 (H): CA 55.608 55.608 55.322 0.286 RESID 63 (H): CB 29.365 29.365 29.967 -0.602 RESID 63 (H): H 8.619 8.619 7.955 0.664 N HA C CA CB H RESID 3 (E): -0.582 0.091 -1.205 -0.704 0.122 0.060 RESID 4 (G): 3.958 ----- 0.150 -0.286 ----- -0.224 RESID 5 (G): -0.778 ----- 0.688 0.491 ----- 0.078 RESID 6 (D): -2.835 -0.141 0.837 -1.085 -1.764 -0.710 RESID 7 (F): 0.554 -0.237 2.212 -0.242 -0.425 0.067 RESID 8 (D): 0.515 -0.041 0.377 0.299 -0.751 0.342 RESID 9 (N): -0.791 -0.021 0.207 1.441 0.508 0.210 RESID 10 (Y): 0.007 0.718 1.360 -0.634 2.079 -0.025 RESID 11 (Y): 6.618 0.423 -0.304 0.272 4.052 0.945 RESID 12 (G): 4.620 ----- -0.521 -0.545 ----- -0.255 RESID 13 (A): 1.820 -0.070 2.140 0.435 -0.033 0.086 RESID 14 (D): -2.032 0.285 0.586 0.229 -0.102 0.950 RESID 15 (N): 4.546 0.198 1.223 -0.768 1.810 0.016 RESID 16 (Q): -0.303 -0.242 0.074 -0.347 -1.500 -0.306 RESID 17 (S): 4.104 -0.146 0.504 0.004 0.543 0.424 RESID 18 (E): 1.236 -0.144 0.657 -0.403 -1.712 -0.238 RESID 19 (C): 3.359 -0.405 1.216 0.962 -0.530 0.551 RESID 20 (E): 4.116 -0.110 0.184 0.838 -0.719 -0.096 RESID 21 (Y): 0.829 -0.102 -0.370 -1.990 -0.925 -0.053 RESID 22 (T): 3.055 -0.592 0.511 0.318 0.209 -0.300 RESID 23 (D): -0.045 -0.072 -1.974 -1.627 -2.620 -0.440 RESID 24 (W): 2.014 0.054 1.532 -0.759 1.067 -0.299 RESID 25 (K): 4.525 0.027 1.707 2.548 0.851 0.518 RESID 26 (S): -0.046 0.467 0.904 -0.779 1.697 0.118 RESID 27 (S): -1.165 -0.211 1.397 1.635 -0.570 -0.129 RESID 28 (G): 0.808 ----- 1.892 0.815 ----- 0.402 RESID 29 (A): 0.667 -0.054 1.307 0.247 -0.065 -0.094 RESID 30 (L): 3.343 -0.256 ----- 1.842 1.063 0.290 RESID 31 (I): -4.908 -0.112 ----- 2.065 -1.154 -0.028 RESID 32 (P): ----- -0.193 3.029 2.988 0.708 ----- RESID 33 (A): -2.598 -0.297 0.766 2.364 -2.006 -0.096 RESID 34 (I): 3.164 -0.598 1.179 2.014 -1.833 0.584 RESID 35 (Y): -0.989 -0.293 2.624 1.823 -0.263 0.551 RESID 36 (M): 2.397 -0.289 1.499 1.193 -2.057 0.435 RESID 37 (L): 0.863 -0.114 0.896 1.515 0.624 -0.171 RESID 38 (V): 1.560 -0.479 1.445 3.369 -1.252 0.966 RESID 39 (F): -2.828 0.135 2.947 -0.412 -0.886 0.198 RESID 40 (L): 4.835 -0.295 3.958 3.599 1.126 0.850 RESID 41 (L): 0.007 -0.480 1.648 1.412 -2.071 1.400 RESID 42 (G): -0.234 ----- 0.295 -0.120 ----- 0.368 RESID 43 (T): 0.232 -0.049 -0.062 1.655 0.712 0.528 RESID 44 (T): -4.951 0.566 0.894 -1.765 1.945 -0.077 RESID 45 (G): 3.040 ----- 1.776 1.772 ----- 0.255 RESID 46 (N): 1.087 0.373 1.563 0.250 1.500 -0.559 RESID 47 (G): 1.530 ----- -0.702 1.643 ----- 0.412 RESID 48 (L): -0.214 0.231 2.255 -0.102 0.625 -0.410 RESID 49 (V): 2.776 0.092 -0.025 0.511 -0.241 0.150 RESID 50 (L): 5.250 -0.595 ----- 1.131 -0.175 0.318 RESID 51 (W): -4.233 0.143 0.854 -0.030 1.220 -0.591 RESID 52 (T): 0.445 -0.613 0.705 2.054 -0.595 0.418 RESID 53 (V): -2.232 -0.032 -0.068 -0.695 -0.142 0.117 RESID 54 (F): -1.346 0.136 ----- 0.432 0.383 0.366 RESID 55 (R): -1.051 0.400 ----- 0.359 -0.979 0.090 RESID 56 (K): -0.831 0.214 ----- -1.322 1.121 -0.208 RESID 57 (K): 2.078 0.112 -0.097 0.130 -0.060 0.475 RESID 58 (G): -1.606 ----- -0.535 0.161 ----- 0.268 RESID 59 (H): -5.990 0.568 -0.649 -2.641 -0.474 -0.381 RESID 60 (H): 3.466 0.488 -0.439 -1.333 -0.723 0.888 RESID 61 (H): 3.927 0.463 -0.430 -1.438 1.527 1.019 RESID 62 (H): 3.753 0.230 -0.369 -0.994 -0.906 0.886 RESID 63 (H): 2.153 -0.119 -1.868 0.286 -0.602 0.664 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 61 Average Difference: -0.859 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 65 Average Difference: 0.024 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 56 Average Difference: -0.724 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 62 Average Difference: -0.382 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 54 Average Difference: 0.060 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 61 Average Difference: -0.197 +/- 0.447 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 119.450 4.095 RESID 2 (E): HA 4.386 4.386 4.464 -0.078 RESID 2 (E): C 175.742 175.742 176.376 -0.634 RESID 2 (E): CA 56.363 56.363 57.055 -0.692 RESID 2 (E): CB 29.755 29.755 30.411 -0.656 RESID 2 (E): H 8.765 8.765 8.613 0.152 RESID 3 (E): N 122.227 122.227 117.506 4.721 RESID 3 (E): HA 4.333 4.333 4.563 -0.230 RESID 3 (E): C 176.636 176.636 176.457 0.179 RESID 3 (E): CA 56.488 56.488 56.867 -0.379 RESID 3 (E): CB 29.757 29.757 31.868 -2.111 RESID 3 (E): H 8.550 8.550 8.369 0.181 RESID 4 (G): N 110.108 110.108 107.550 2.558 RESID 4 (G): C 174.548 174.548 174.402 0.146 RESID 4 (G): CA 45.475 45.475 45.138 0.337 RESID 4 (G): H 8.453 8.453 8.210 0.243 RESID 5 (G): N 108.466 108.466 111.271 -2.805 RESID 5 (G): C 173.790 173.790 174.815 -1.025 RESID 5 (G): CA 45.364 45.364 45.767 -0.403 RESID 5 (G): H 8.168 8.168 8.157 0.011 RESID 6 (D): N 119.764 119.764 122.195 -2.431 RESID 6 (D): HA 4.583 4.583 4.515 0.068 RESID 6 (D): C 175.811 175.811 177.446 -1.635 RESID 6 (D): CA 53.992 53.992 54.634 -0.642 RESID 6 (D): CB 40.257 40.257 41.147 -0.890 RESID 6 (D): H 8.187 8.187 8.143 0.044 RESID 7 (F): N 119.941 119.941 119.957 -0.016 RESID 7 (F): HA 4.566 4.566 4.183 0.383 RESID 7 (F): C 175.636 175.636 174.382 1.254 RESID 7 (F): CA 58.071 58.071 58.578 -0.507 RESID 7 (F): CB 39.319 39.319 37.465 1.854 RESID 7 (F): H 8.103 8.103 8.037 0.066 RESID 8 (D): N 120.418 120.418 117.867 2.551 RESID 8 (D): HA 4.537 4.537 4.318 0.219 RESID 8 (D): C 175.548 175.548 175.369 0.179 RESID 8 (D): CA 54.373 54.373 55.628 -1.255 RESID 8 (D): CB 40.386 40.386 40.772 -0.386 RESID 8 (D): H 8.177 8.177 8.407 -0.230 RESID 9 (N): N 118.260 118.260 118.246 0.014 RESID 9 (N): HA 4.587 4.587 4.800 -0.213 RESID 9 (N): C 174.782 174.782 174.815 -0.033 RESID 9 (N): CA 53.397 53.397 52.181 1.216 RESID 9 (N): CB 38.762 38.762 38.193 0.569 RESID 9 (N): H 8.057 8.057 8.396 -0.339 RESID 10 (Y): N 120.145 120.145 116.363 3.782 RESID 10 (Y): HA 4.439 4.439 4.190 0.249 RESID 10 (Y): C 175.520 175.520 174.511 1.009 RESID 10 (Y): CA 58.369 58.369 59.077 -0.708 RESID 10 (Y): CB 38.749 38.749 37.122 1.627 RESID 10 (Y): H 7.951 7.951 8.256 -0.305 RESID 11 (Y): N 121.223 121.223 122.417 -1.194 RESID 11 (Y): HA 4.499 4.499 4.673 -0.173 RESID 11 (Y): C 175.974 175.974 176.713 -0.739 RESID 11 (Y): CA 58.073 58.073 57.741 0.332 RESID 11 (Y): CB 38.671 38.671 38.120 0.551 RESID 11 (Y): H 7.971 7.971 7.897 0.074 RESID 12 (G): N 109.861 109.861 108.262 1.599 RESID 12 (G): C 173.775 173.775 173.208 0.567 RESID 12 (G): CA 45.380 45.380 45.244 0.136 RESID 12 (G): H 7.769 7.769 8.054 -0.285 RESID 13 (A): N 123.378 123.378 122.872 0.506 RESID 13 (A): HA 4.302 4.302 4.214 0.088 RESID 13 (A): C 177.509 177.509 174.593 2.916 RESID 13 (A): CA 52.627 52.627 51.871 0.756 RESID 13 (A): CB 19.444 19.444 21.089 -1.645 RESID 13 (A): H 7.975 7.975 7.702 0.273 RESID 14 (D): N 118.494 118.494 123.454 -4.960 RESID 14 (D): HA 4.634 4.634 4.879 -0.245 RESID 14 (D): C 175.747 175.747 175.617 0.130 RESID 14 (D): CA 54.002 54.002 54.169 -0.167 RESID 14 (D): CB 40.162 40.162 42.493 -2.332 RESID 14 (D): H 8.307 8.307 9.480 -1.173 RESID 15 (N): N 118.834 118.834 115.162 3.672 RESID 15 (N): HA 4.662 4.662 4.477 0.185 RESID 15 (N): C 175.258 175.258 175.963 -0.705 RESID 15 (N): CA 53.515 53.515 54.493 -0.978 RESID 15 (N): CB 38.757 38.757 37.304 1.453 RESID 15 (N): H 8.221 8.221 8.744 -0.523 RESID 16 (Q): N 120.413 120.413 116.910 3.503 RESID 16 (Q): HA 4.355 4.355 4.111 0.244 RESID 16 (Q): C 176.096 176.096 176.180 -0.084 RESID 16 (Q): CA 56.240 56.240 57.897 -1.657 RESID 16 (Q): CB 29.370 29.370 28.139 1.232 RESID 16 (Q): H 8.295 8.295 8.301 -0.006 RESID 17 (S): N 116.692 116.692 111.683 5.009 RESID 17 (S): HA 4.428 4.428 4.529 -0.101 RESID 17 (S): C 174.523 174.523 172.469 2.054 RESID 17 (S): CA 58.683 58.683 58.698 -0.015 RESID 17 (S): CB 63.794 63.794 63.235 0.559 RESID 17 (S): H 8.267 8.267 7.844 0.423 RESID 18 (E): N 122.142 122.142 119.891 2.251 RESID 18 (E): HA 4.363 4.363 4.604 -0.241 RESID 18 (E): C 175.937 175.937 175.125 0.812 RESID 18 (E): CA 56.305 56.305 56.572 -0.267 RESID 18 (E): CB 29.506 29.506 31.628 -2.122 RESID 18 (E): H 8.330 8.330 8.110 0.220 RESID 19 (C): N 120.077 120.077 121.533 -1.456 RESID 19 (C): HA 4.432 4.432 5.043 -0.611 RESID 19 (C): C 174.442 174.442 174.400 0.042 RESID 19 (C): CA 58.613 58.613 59.516 -0.903 RESID 19 (C): CB 27.999 27.999 29.633 -1.634 RESID 19 (C): H 8.276 8.276 8.678 -0.402 RESID 20 (E): N 123.369 123.369 122.202 1.167 RESID 20 (E): HA 4.303 4.303 4.304 -0.001 RESID 20 (E): C 175.858 175.858 175.163 0.695 RESID 20 (E): CA 56.457 56.457 57.272 -0.814 RESID 20 (E): CB 29.150 29.150 27.634 1.516 RESID 20 (E): H 8.400 8.400 8.603 -0.203 RESID 21 (Y): N 119.980 119.980 121.018 -1.038 RESID 21 (Y): HA 4.544 4.544 4.646 -0.102 RESID 21 (Y): C 175.669 175.669 175.066 0.603 RESID 21 (Y): CA 58.103 58.103 57.444 0.659 RESID 21 (Y): CB 38.677 38.677 38.970 -0.293 RESID 21 (Y): H 7.991 7.991 8.151 -0.160 RESID 22 (T): N 113.984 113.984 111.410 2.574 RESID 22 (T): HA 4.164 4.164 4.270 -0.106 RESID 22 (T): C 174.259 174.259 172.945 1.314 RESID 22 (T): CA 62.381 62.381 63.634 -1.253 RESID 22 (T): CB 69.551 69.551 67.592 1.959 RESID 22 (T): H 7.821 7.821 8.228 -0.407 RESID 23 (D): N 121.930 121.930 120.955 0.975 RESID 23 (D): HA 4.671 4.671 4.752 -0.081 RESID 23 (D): C 176.164 176.164 177.859 -1.695 RESID 23 (D): CA 53.681 53.681 54.468 -0.787 RESID 23 (D): CB 39.606 39.606 41.815 -2.209 RESID 23 (D): H 8.106 8.106 8.059 0.047 RESID 24 (W): N 121.947 121.947 122.010 -0.063 RESID 24 (W): HA 4.482 4.482 4.356 0.126 RESID 24 (W): C 176.496 176.496 175.094 1.402 RESID 24 (W): CA 58.238 58.238 58.905 -0.667 RESID 24 (W): CB 29.189 29.189 28.362 0.827 RESID 24 (W): H 7.991 7.991 7.903 0.088 RESID 25 (K): N 119.673 119.673 113.085 6.588 RESID 25 (K): HA 3.989 3.989 4.136 -0.147 RESID 25 (K): C 176.770 176.770 175.515 1.255 RESID 25 (K): CA 57.467 57.467 54.887 2.580 RESID 25 (K): CB 31.953 31.953 31.903 0.050 RESID 25 (K): H 7.588 7.588 7.342 0.246 RESID 26 (S): N 114.157 114.157 115.935 -1.778 RESID 26 (S): HA 4.462 4.462 4.061 0.401 RESID 26 (S): C 175.126 175.126 174.499 0.627 RESID 26 (S): CA 58.673 58.673 59.358 -0.685 RESID 26 (S): CB 63.801 63.801 61.843 1.958 RESID 26 (S): H 7.823 7.823 8.146 -0.323 RESID 27 (S): N 117.353 117.353 114.457 2.896 RESID 27 (S): HA 4.288 4.288 4.636 -0.348 RESID 27 (S): C 175.598 175.598 174.306 1.292 RESID 27 (S): CA 60.216 60.216 58.066 2.150 RESID 27 (S): CB 63.684 63.684 63.869 -0.185 RESID 27 (S): H 8.178 8.178 8.137 0.041 RESID 28 (G): N 110.249 110.249 108.284 1.965 RESID 28 (G): C 174.667 174.667 173.111 1.556 RESID 28 (G): CA 46.276 46.276 45.870 0.406 RESID 28 (G): H 8.359 8.359 8.294 0.065 RESID 29 (A): N 121.959 121.959 121.784 0.175 RESID 29 (A): HA 4.328 4.328 4.516 -0.188 RESID 29 (A): C 177.873 177.873 176.724 1.149 RESID 29 (A): CA 53.261 53.261 53.398 -0.137 RESID 29 (A): CB 19.637 19.637 19.575 0.062 RESID 29 (A): H 7.931 7.931 7.735 0.196 RESID 30 (L): N 117.460 117.460 118.944 -1.484 RESID 30 (L): HA 4.208 4.208 4.463 -0.255 RESID 30 (L): CA 57.392 57.392 55.580 1.812 RESID 30 (L): CB 42.605 42.605 42.610 -0.005 RESID 30 (L): H 7.924 7.924 7.818 0.106 RESID 31 (I): N 117.379 117.379 119.892 -2.513 RESID 31 (I): HA 3.923 3.923 4.423 -0.500 RESID 31 (I): CA 66.011 66.011 63.654 2.357 RESID 31 (I): CB 35.223 35.223 36.338 -1.115 RESID 31 (I): H 8.100 8.100 7.930 0.170 RESID 32 (P): HA 4.318 4.318 4.596 -0.278 RESID 32 (P): C 178.706 178.706 175.794 2.912 RESID 32 (P): CA 66.031 66.031 63.259 2.772 RESID 32 (P): CB 31.267 31.267 30.410 0.857 RESID 33 (A): N 119.040 119.040 121.149 -2.109 RESID 33 (A): HA 4.195 4.195 4.503 -0.308 RESID 33 (A): C 179.052 179.052 176.818 2.234 RESID 33 (A): CA 55.393 55.393 52.224 3.169 RESID 33 (A): CB 18.531 18.531 20.111 -1.580 RESID 33 (A): H 7.462 7.462 8.133 -0.671 RESID 34 (I): N 118.037 118.037 112.524 5.513 RESID 34 (I): HA 3.722 3.722 4.279 -0.557 RESID 34 (I): C 177.827 177.827 176.480 1.347 RESID 34 (I): CA 65.023 65.023 62.019 3.004 RESID 34 (I): CB 37.341 37.341 39.218 -1.877 RESID 34 (I): H 8.176 8.176 7.446 0.730 RESID 35 (Y): N 118.783 118.783 120.636 -1.853 RESID 35 (Y): HA 4.145 4.145 4.477 -0.332 RESID 35 (Y): C 178.062 178.062 176.471 1.591 RESID 35 (Y): CA 61.548 61.548 60.746 0.802 RESID 35 (Y): CB 37.742 37.742 38.205 -0.463 RESID 35 (Y): H 8.306 8.306 7.804 0.502 RESID 36 (M): N 118.068 118.068 116.046 2.022 RESID 36 (M): HA 4.317 4.317 4.669 -0.352 RESID 36 (M): C 178.183 178.183 177.351 0.832 RESID 36 (M): CA 58.533 58.533 56.069 2.464 RESID 36 (M): CB 32.288 32.288 32.457 -0.169 RESID 36 (M): H 8.090 8.090 7.821 0.269 RESID 37 (L): N 120.316 120.316 120.639 -0.323 RESID 37 (L): HA 4.115 4.115 4.146 -0.031 RESID 37 (L): C 178.353 178.353 177.505 0.848 RESID 37 (L): CA 58.330 58.330 57.776 0.554 RESID 37 (L): CB 41.914 41.914 40.783 1.131 RESID 37 (L): H 8.106 8.106 8.361 -0.255 RESID 38 (V): N 118.385 118.385 115.595 2.790 RESID 38 (V): HA 3.529 3.529 4.023 -0.494 RESID 38 (V): C 178.216 178.216 177.127 1.089 RESID 38 (V): CA 67.042 67.042 64.150 2.892 RESID 38 (V): CB 31.625 31.625 32.216 -0.591 RESID 38 (V): H 8.305 8.305 7.380 0.925 RESID 39 (F): N 120.216 120.216 120.226 -0.010 RESID 39 (F): HA 4.261 4.261 4.277 -0.016 RESID 39 (F): C 178.597 178.597 176.004 2.593 RESID 39 (F): CA 61.320 61.320 61.750 -0.430 RESID 39 (F): CB 38.889 38.889 39.620 -0.731 RESID 39 (F): H 8.196 8.196 8.375 -0.179 RESID 40 (L): N 120.772 120.772 117.693 3.079 RESID 40 (L): HA 4.050 4.050 4.553 -0.503 RESID 40 (L): C 179.666 179.666 175.374 4.292 RESID 40 (L): CA 57.906 57.906 54.030 3.876 RESID 40 (L): CB 42.340 42.340 42.119 0.221 RESID 40 (L): H 8.452 8.452 7.799 0.653 RESID 41 (L): N 119.185 119.185 120.614 -1.429 RESID 41 (L): HA 4.099 4.099 4.648 -0.549 RESID 41 (L): C 178.878 178.878 177.155 1.723 RESID 41 (L): CA 57.386 57.386 55.977 1.409 RESID 41 (L): CB 41.855 41.855 44.941 -3.086 RESID 41 (L): H 8.435 8.435 7.736 0.699 RESID 42 (G): N 105.718 105.718 105.569 0.149 RESID 42 (G): C 174.908 174.908 174.160 0.748 RESID 42 (G): CA 46.642 46.642 45.502 1.140 RESID 42 (G): H 8.208 8.208 7.813 0.395 RESID 43 (T): N 111.959 111.959 112.277 -0.318 RESID 43 (T): HA 4.348 4.348 4.295 0.053 RESID 43 (T): C 175.665 175.665 175.512 0.153 RESID 43 (T): CA 63.097 63.097 62.315 0.782 RESID 43 (T): CB 69.867 69.867 69.132 0.735 RESID 43 (T): H 7.789 7.789 7.428 0.361 RESID 44 (T): N 113.271 113.271 116.312 -3.041 RESID 44 (T): HA 4.308 4.308 4.132 0.176 RESID 44 (T): C 175.754 175.754 175.550 0.204 RESID 44 (T): CA 63.194 63.194 65.136 -1.942 RESID 44 (T): CB 70.171 70.171 68.620 1.551 RESID 44 (T): H 7.833 7.833 8.385 -0.552 RESID 45 (G): N 109.879 109.879 107.011 2.868 RESID 45 (G): C 175.221 175.221 174.811 0.410 RESID 45 (G): CA 46.539 46.539 45.126 1.413 RESID 45 (G): H 8.259 8.259 8.100 0.159 RESID 46 (N): N 117.998 117.998 119.283 -1.285 RESID 46 (N): HA 4.612 4.612 4.649 -0.037 RESID 46 (N): C 176.215 176.215 176.908 -0.693 RESID 46 (N): CA 54.840 54.840 54.283 0.557 RESID 46 (N): CB 38.566 38.566 38.173 0.393 RESID 46 (N): H 8.235 8.235 8.487 -0.252 RESID 47 (G): N 106.990 106.990 106.468 0.522 RESID 47 (G): C 174.659 174.659 175.359 -0.700 RESID 47 (G): CA 46.979 46.979 45.495 1.484 RESID 47 (G): H 8.425 8.425 8.350 0.075 RESID 48 (L): N 120.699 120.699 116.088 4.611 RESID 48 (L): HA 4.300 4.300 5.021 -0.721 RESID 48 (L): C 179.482 179.482 176.146 3.336 RESID 48 (L): CA 57.445 57.445 55.258 2.187 RESID 48 (L): CB 41.566 41.566 42.541 -0.975 RESID 48 (L): H 7.956 7.956 7.683 0.273 RESID 49 (V): N 120.101 120.101 118.294 1.807 RESID 49 (V): HA 3.879 3.879 4.149 -0.270 RESID 49 (V): C 177.535 177.535 175.630 1.905 RESID 49 (V): CA 65.862 65.862 63.637 2.225 RESID 49 (V): CB 31.779 31.779 33.745 -1.966 RESID 49 (V): H 7.919 7.919 7.694 0.225 RESID 50 (L): N 119.268 119.268 119.891 -0.623 RESID 50 (L): HA 4.043 4.043 4.482 -0.439 RESID 50 (L): CA 57.845 57.845 56.680 1.165 RESID 50 (L): CB 41.877 41.877 43.840 -1.963 RESID 50 (L): H 7.731 7.731 7.684 0.047 RESID 51 (W): N 118.033 118.033 121.745 -3.712 RESID 51 (W): HA 4.592 4.592 4.181 0.411 RESID 51 (W): C 177.302 177.302 177.453 -0.151 RESID 51 (W): CA 59.789 59.789 60.804 -1.015 RESID 51 (W): CB 30.207 30.207 28.583 1.624 RESID 51 (W): H 8.070 8.070 7.970 0.100 RESID 52 (T): N 113.014 113.014 115.926 -2.912 RESID 52 (T): HA 3.746 3.746 3.245 0.501 RESID 52 (T): C 176.361 176.361 175.505 0.856 RESID 52 (T): CA 66.443 66.443 65.614 0.829 RESID 52 (T): CB 69.017 69.017 68.235 0.782 RESID 52 (T): H 8.101 8.101 7.467 0.634 RESID 53 (V): N 120.231 120.231 120.769 -0.538 RESID 53 (V): HA 3.678 3.678 3.488 0.190 RESID 53 (V): C 177.482 177.482 177.298 0.184 RESID 53 (V): CA 66.158 66.158 65.905 0.253 RESID 53 (V): CB 31.767 31.767 31.580 0.187 RESID 53 (V): H 7.905 7.905 8.374 -0.469 RESID 54 (F): N 118.609 118.609 116.058 2.551 RESID 54 (F): HA 4.233 4.233 4.279 -0.046 RESID 54 (F): CA 60.666 60.666 58.466 2.200 RESID 54 (F): CB 39.258 39.258 38.425 0.833 RESID 54 (F): H 8.025 8.025 7.354 0.671 RESID 55 (R): N 117.305 117.305 118.347 -1.042 RESID 55 (R): HA 3.808 3.808 4.246 -0.438 RESID 55 (R): CA 57.710 57.710 56.549 1.161 RESID 55 (R): CB 29.663 29.663 32.207 -2.544 RESID 55 (R): H 8.025 8.025 7.978 0.047 RESID 56 (K): N 118.321 118.321 120.780 -2.459 RESID 56 (K): HA 4.170 4.170 3.479 0.691 RESID 56 (K): CA 57.440 57.440 59.090 -1.650 RESID 56 (K): CB 32.929 32.929 32.067 0.862 RESID 56 (K): H 7.717 7.717 8.213 -0.496 RESID 57 (K): N 118.349 118.349 115.111 3.238 RESID 57 (K): HA 4.289 4.289 3.797 0.492 RESID 57 (K): C 176.891 176.891 176.792 0.099 RESID 57 (K): CA 56.373 56.373 57.213 -0.840 RESID 57 (K): CB 32.864 32.864 32.458 0.406 RESID 57 (K): H 7.872 7.872 7.532 0.340 RESID 58 (G): N 107.442 107.442 106.834 0.608 RESID 58 (G): C 173.263 173.263 172.087 1.176 RESID 58 (G): CA 45.557 45.557 45.376 0.181 RESID 58 (G): H 8.060 8.060 7.822 0.238 RESID 59 (H): N 116.928 116.928 119.071 -2.143 RESID 59 (H): HA 4.668 4.668 4.593 0.075 RESID 59 (H): C 173.935 173.935 174.008 -0.073 RESID 59 (H): CA 55.085 55.085 56.308 -1.223 RESID 59 (H): CB 29.223 29.223 30.733 -1.510 RESID 59 (H): H 8.076 8.076 8.544 -0.468 RESID 60 (H): N 119.187 119.187 119.123 0.064 RESID 60 (H): HA 4.671 4.671 4.662 0.009 RESID 60 (H): C 173.926 173.926 174.073 -0.147 RESID 60 (H): CA 55.429 55.429 56.015 -0.586 RESID 60 (H): CB 29.157 29.157 30.095 -0.938 RESID 60 (H): H 8.547 8.547 7.713 0.834 RESID 61 (H): N 120.017 120.017 118.981 1.036 RESID 61 (H): HA 4.667 4.667 4.265 0.402 RESID 61 (H): C 173.994 173.994 173.508 0.486 RESID 61 (H): CA 55.433 55.433 57.219 -1.786 RESID 61 (H): CB 29.201 29.201 28.643 0.558 RESID 61 (H): H 8.662 8.662 8.084 0.578 RESID 62 (H): N 120.463 120.463 122.058 -1.595 RESID 62 (H): HA 4.657 4.657 4.741 -0.084 RESID 62 (H): C 173.939 173.939 173.380 0.559 RESID 62 (H): CA 55.376 55.376 55.554 -0.178 RESID 62 (H): CB 29.291 29.291 32.083 -2.792 RESID 62 (H): H 8.729 8.729 8.389 0.340 RESID 63 (H): N 120.370 120.370 122.332 -1.962 RESID 63 (H): HA 4.658 4.658 4.998 -0.340 RESID 63 (H): C 173.564 173.564 174.552 -0.988 RESID 63 (H): CA 55.608 55.608 55.029 0.579 RESID 63 (H): CB 29.365 29.365 31.815 -2.450 RESID 63 (H): H 8.619 8.619 8.686 -0.067 N HA C CA CB H RESID 3 (E): 4.721 -0.230 0.179 -0.379 -2.111 0.181 RESID 4 (G): 2.558 ----- 0.146 0.337 ----- 0.243 RESID 5 (G): -2.805 ----- -1.025 -0.403 ----- 0.011 RESID 6 (D): -2.431 0.068 -1.635 -0.642 -0.890 0.044 RESID 7 (F): -0.016 0.383 1.254 -0.507 1.854 0.066 RESID 8 (D): 2.551 0.219 0.179 -1.255 -0.386 -0.230 RESID 9 (N): 0.014 -0.213 -0.033 1.216 0.569 -0.339 RESID 10 (Y): 3.782 0.249 1.009 -0.708 1.627 -0.305 RESID 11 (Y): -1.194 -0.173 -0.739 0.332 0.551 0.074 RESID 12 (G): 1.599 ----- 0.567 0.136 ----- -0.285 RESID 13 (A): 0.506 0.088 2.916 0.756 -1.645 0.273 RESID 14 (D): -4.960 -0.245 0.130 -0.167 -2.332 -1.173 RESID 15 (N): 3.672 0.185 -0.705 -0.978 1.453 -0.523 RESID 16 (Q): 3.503 0.244 -0.084 -1.657 1.232 -0.006 RESID 17 (S): 5.009 -0.101 2.054 -0.015 0.559 0.423 RESID 18 (E): 2.251 -0.241 0.812 -0.267 -2.122 0.220 RESID 19 (C): -1.456 -0.611 0.042 -0.903 -1.634 -0.402 RESID 20 (E): 1.167 -0.001 0.695 -0.814 1.516 -0.203 RESID 21 (Y): -1.038 -0.102 0.603 0.659 -0.293 -0.160 RESID 22 (T): 2.574 -0.106 1.314 -1.253 1.959 -0.407 RESID 23 (D): 0.975 -0.081 -1.695 -0.787 -2.209 0.047 RESID 24 (W): -0.063 0.126 1.402 -0.667 0.827 0.088 RESID 25 (K): 6.588 -0.147 1.255 2.580 0.050 0.246 RESID 26 (S): -1.778 0.401 0.627 -0.685 1.958 -0.323 RESID 27 (S): 2.896 -0.348 1.292 2.150 -0.185 0.041 RESID 28 (G): 1.965 ----- 1.556 0.406 ----- 0.065 RESID 29 (A): 0.175 -0.188 1.149 -0.137 0.062 0.196 RESID 30 (L): -1.484 -0.255 ----- 1.812 -0.005 0.106 RESID 31 (I): -2.513 -0.500 ----- 2.357 -1.115 0.170 RESID 32 (P): ----- -0.278 2.912 2.772 0.857 ----- RESID 33 (A): -2.109 -0.308 2.234 3.169 -1.580 -0.671 RESID 34 (I): 5.513 -0.557 1.347 3.004 -1.877 0.730 RESID 35 (Y): -1.853 -0.332 1.591 0.802 -0.463 0.502 RESID 36 (M): 2.022 -0.352 0.832 2.464 -0.169 0.269 RESID 37 (L): -0.323 -0.031 0.848 0.554 1.131 -0.255 RESID 38 (V): 2.790 -0.494 1.089 2.892 -0.591 0.925 RESID 39 (F): -0.010 -0.016 2.593 -0.430 -0.731 -0.179 RESID 40 (L): 3.079 -0.503 4.292 3.876 0.221 0.653 RESID 41 (L): -1.429 -0.549 1.723 1.409 -3.086 0.699 RESID 42 (G): 0.149 ----- 0.748 1.140 ----- 0.395 RESID 43 (T): -0.318 0.053 0.153 0.782 0.735 0.361 RESID 44 (T): -3.041 0.176 0.204 -1.942 1.551 -0.552 RESID 45 (G): 2.868 ----- 0.410 1.413 ----- 0.159 RESID 46 (N): -1.285 -0.037 -0.693 0.557 0.393 -0.252 RESID 47 (G): 0.522 ----- -0.700 1.484 ----- 0.075 RESID 48 (L): 4.611 -0.721 3.336 2.187 -0.975 0.273 RESID 49 (V): 1.807 -0.270 1.905 2.225 -1.966 0.225 RESID 50 (L): -0.623 -0.439 ----- 1.165 -1.963 0.047 RESID 51 (W): -3.712 0.411 -0.151 -1.015 1.624 0.100 RESID 52 (T): -2.912 0.501 0.856 0.829 0.782 0.634 RESID 53 (V): -0.538 0.190 0.184 0.253 0.187 -0.469 RESID 54 (F): 2.551 -0.046 ----- 2.200 0.833 0.671 RESID 55 (R): -1.042 -0.438 ----- 1.161 -2.544 0.047 RESID 56 (K): -2.459 0.691 ----- -1.650 0.862 -0.496 RESID 57 (K): 3.238 0.492 0.099 -0.840 0.406 0.340 RESID 58 (G): 0.608 ----- 1.176 0.181 ----- 0.238 RESID 59 (H): -2.143 0.075 -0.073 -1.223 -1.510 -0.468 RESID 60 (H): 0.064 0.009 -0.147 -0.586 -0.938 0.834 RESID 61 (H): 1.036 0.402 0.486 -1.786 0.558 0.578 RESID 62 (H): -1.595 -0.084 0.559 -0.178 -2.792 0.340 RESID 63 (H): -1.962 -0.340 -0.988 0.579 -2.450 -0.067 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 61 Average Difference: -0.563 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 65 Average Difference: 0.076 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 56 Average Difference: -0.705 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.461 ppm Count: 62 Average Difference: -0.440 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 54 Average Difference: 0.275 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 61 Average Difference: -0.065 +/- 0.402 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.992 2.553 RESID 2 (E): HA 4.386 4.386 4.141 0.245 RESID 2 (E): C 175.742 175.742 175.595 0.147 RESID 2 (E): CA 56.363 56.363 56.854 -0.491 RESID 2 (E): CB 29.755 29.755 29.496 0.259 RESID 2 (E): H 8.765 8.765 8.659 0.106 RESID 3 (E): N 122.227 122.227 117.882 4.345 RESID 3 (E): HA 4.333 4.333 4.512 -0.179 RESID 3 (E): C 176.636 176.636 177.230 -0.594 RESID 3 (E): CA 56.488 56.488 56.432 0.056 RESID 3 (E): CB 29.757 29.757 30.183 -0.426 RESID 3 (E): H 8.550 8.550 8.354 0.196 RESID 4 (G): N 110.108 110.108 109.212 0.896 RESID 4 (G): C 174.548 174.548 174.150 0.398 RESID 4 (G): CA 45.475 45.475 44.352 1.123 RESID 4 (G): H 8.453 8.453 7.892 0.561 RESID 5 (G): N 108.466 108.466 109.411 -0.945 RESID 5 (G): C 173.790 173.790 173.941 -0.151 RESID 5 (G): CA 45.364 45.364 44.882 0.482 RESID 5 (G): H 8.168 8.168 7.653 0.515 RESID 6 (D): N 119.764 119.764 121.258 -1.494 RESID 6 (D): HA 4.583 4.583 4.694 -0.111 RESID 6 (D): C 175.811 175.811 176.227 -0.416 RESID 6 (D): CA 53.992 53.992 54.636 -0.645 RESID 6 (D): CB 40.257 40.257 41.644 -1.387 RESID 6 (D): H 8.187 8.187 8.539 -0.352 RESID 7 (F): N 119.941 119.941 118.465 1.476 RESID 7 (F): HA 4.566 4.566 4.198 0.368 RESID 7 (F): C 175.636 175.636 174.202 1.434 RESID 7 (F): CA 58.071 58.071 58.507 -0.436 RESID 7 (F): CB 39.319 39.319 37.908 1.411 RESID 7 (F): H 8.103 8.103 8.013 0.090 RESID 8 (D): N 120.418 120.418 122.415 -1.997 RESID 8 (D): HA 4.537 4.537 4.216 0.321 RESID 8 (D): C 175.548 175.548 175.021 0.527 RESID 8 (D): CA 54.373 54.373 54.902 -0.529 RESID 8 (D): CB 40.386 40.386 40.385 0.001 RESID 8 (D): H 8.177 8.177 8.091 0.086 RESID 9 (N): N 118.260 118.260 117.458 0.802 RESID 9 (N): HA 4.587 4.587 4.557 0.030 RESID 9 (N): C 174.782 174.782 174.978 -0.196 RESID 9 (N): CA 53.397 53.397 54.720 -1.323 RESID 9 (N): CB 38.762 38.762 39.228 -0.466 RESID 9 (N): H 8.057 8.057 8.501 -0.444 RESID 10 (Y): N 120.145 120.145 116.913 3.232 RESID 10 (Y): HA 4.439 4.439 4.491 -0.052 RESID 10 (Y): C 175.520 175.520 175.958 -0.438 RESID 10 (Y): CA 58.369 58.369 59.588 -1.219 RESID 10 (Y): CB 38.749 38.749 39.403 -0.653 RESID 10 (Y): H 7.951 7.951 7.866 0.085 RESID 11 (Y): N 121.223 121.223 119.199 2.024 RESID 11 (Y): HA 4.499 4.499 4.914 -0.415 RESID 11 (Y): C 175.974 175.974 175.747 0.227 RESID 11 (Y): CA 58.073 58.073 56.206 1.867 RESID 11 (Y): CB 38.671 38.671 37.687 0.984 RESID 11 (Y): H 7.971 7.971 8.781 -0.810 RESID 12 (G): N 109.861 109.861 107.100 2.761 RESID 12 (G): C 173.775 173.775 174.089 -0.314 RESID 12 (G): CA 45.380 45.380 44.614 0.766 RESID 12 (G): H 7.769 7.769 7.973 -0.204 RESID 13 (A): N 123.378 123.378 120.384 2.994 RESID 13 (A): HA 4.302 4.302 4.422 -0.120 RESID 13 (A): C 177.509 177.509 176.019 1.490 RESID 13 (A): CA 52.627 52.627 52.443 0.184 RESID 13 (A): CB 19.444 19.444 19.787 -0.343 RESID 13 (A): H 7.975 7.975 7.928 0.047 RESID 14 (D): N 118.494 118.494 118.497 -0.003 RESID 14 (D): HA 4.634 4.634 4.608 0.026 RESID 14 (D): C 175.747 175.747 174.151 1.596 RESID 14 (D): CA 54.002 54.002 54.369 -0.367 RESID 14 (D): CB 40.162 40.162 39.735 0.427 RESID 14 (D): H 8.307 8.307 8.908 -0.601 RESID 15 (N): N 118.834 118.834 117.184 1.650 RESID 15 (N): HA 4.662 4.662 4.516 0.146 RESID 15 (N): C 175.258 175.258 176.776 -1.518 RESID 15 (N): CA 53.515 53.515 53.984 -0.469 RESID 15 (N): CB 38.757 38.757 37.786 0.971 RESID 15 (N): H 8.221 8.221 8.703 -0.482 RESID 16 (Q): N 120.413 120.413 122.420 -2.007 RESID 16 (Q): HA 4.355 4.355 4.198 0.157 RESID 16 (Q): C 176.096 176.096 174.637 1.459 RESID 16 (Q): CA 56.240 56.240 55.703 0.537 RESID 16 (Q): CB 29.370 29.370 26.745 2.625 RESID 16 (Q): H 8.295 8.295 8.807 -0.512 RESID 17 (S): N 116.692 116.692 110.629 6.063 RESID 17 (S): HA 4.428 4.428 4.126 0.302 RESID 17 (S): C 174.523 174.523 173.864 0.659 RESID 17 (S): CA 58.683 58.683 58.700 -0.017 RESID 17 (S): CB 63.794 63.794 62.410 1.384 RESID 17 (S): H 8.267 8.267 8.045 0.222 RESID 18 (E): N 122.142 122.142 119.670 2.472 RESID 18 (E): HA 4.363 4.363 4.406 -0.043 RESID 18 (E): C 175.937 175.937 176.530 -0.593 RESID 18 (E): CA 56.305 56.305 56.729 -0.424 RESID 18 (E): CB 29.506 29.506 29.608 -0.102 RESID 18 (E): H 8.330 8.330 8.507 -0.177 RESID 19 (C): N 120.077 120.077 118.136 1.941 RESID 19 (C): HA 4.432 4.432 4.483 -0.051 RESID 19 (C): C 174.442 174.442 174.562 -0.120 RESID 19 (C): CA 58.613 58.613 57.957 0.656 RESID 19 (C): CB 27.999 27.999 28.364 -0.365 RESID 19 (C): H 8.276 8.276 7.766 0.510 RESID 20 (E): N 123.369 123.369 122.550 0.819 RESID 20 (E): HA 4.303 4.303 4.529 -0.226 RESID 20 (E): C 175.858 175.858 175.816 0.042 RESID 20 (E): CA 56.457 56.457 57.052 -0.595 RESID 20 (E): CB 29.150 29.150 29.422 -0.272 RESID 20 (E): H 8.400 8.400 8.848 -0.448 RESID 21 (Y): N 119.980 119.980 119.030 0.950 RESID 21 (Y): HA 4.544 4.544 4.295 0.249 RESID 21 (Y): C 175.669 175.669 175.396 0.273 RESID 21 (Y): CA 58.103 58.103 59.465 -1.361 RESID 21 (Y): CB 38.677 38.677 36.571 2.106 RESID 21 (Y): H 7.991 7.991 7.933 0.058 RESID 22 (T): N 113.984 113.984 112.971 1.013 RESID 22 (T): HA 4.164 4.164 4.024 0.140 RESID 22 (T): C 174.259 174.259 174.334 -0.075 RESID 22 (T): CA 62.381 62.381 63.320 -0.939 RESID 22 (T): CB 69.551 69.551 68.631 0.920 RESID 22 (T): H 7.821 7.821 8.614 -0.793 RESID 23 (D): N 121.930 121.930 117.884 4.046 RESID 23 (D): HA 4.671 4.671 4.882 -0.211 RESID 23 (D): C 176.164 176.164 176.367 -0.203 RESID 23 (D): CA 53.681 53.681 54.091 -0.410 RESID 23 (D): CB 39.606 39.606 41.980 -2.374 RESID 23 (D): H 8.106 8.106 8.434 -0.328 RESID 24 (W): N 121.947 121.947 118.028 3.919 RESID 24 (W): HA 4.482 4.482 4.924 -0.442 RESID 24 (W): C 176.496 176.496 175.846 0.650 RESID 24 (W): CA 58.238 58.238 58.530 -0.292 RESID 24 (W): CB 29.189 29.189 29.668 -0.479 RESID 24 (W): H 7.991 7.991 8.232 -0.241 RESID 25 (K): N 119.673 119.673 117.334 2.339 RESID 25 (K): HA 3.989 3.989 4.041 -0.052 RESID 25 (K): C 176.770 176.770 175.355 1.415 RESID 25 (K): CA 57.467 57.467 55.833 1.634 RESID 25 (K): CB 31.953 31.953 30.733 1.220 RESID 25 (K): H 7.588 7.588 7.336 0.252 RESID 26 (S): N 114.157 114.157 113.695 0.462 RESID 26 (S): HA 4.462 4.462 4.432 0.030 RESID 26 (S): C 175.126 175.126 175.436 -0.310 RESID 26 (S): CA 58.673 58.673 59.104 -0.431 RESID 26 (S): CB 63.801 63.801 63.990 -0.189 RESID 26 (S): H 7.823 7.823 7.331 0.492 RESID 27 (S): N 117.353 117.353 117.427 -0.074 RESID 27 (S): HA 4.288 4.288 4.410 -0.122 RESID 27 (S): C 175.598 175.598 174.691 0.907 RESID 27 (S): CA 60.216 60.216 58.262 1.954 RESID 27 (S): CB 63.684 63.684 62.710 0.974 RESID 27 (S): H 8.178 8.178 7.775 0.403 RESID 28 (G): N 110.249 110.249 106.959 3.290 RESID 28 (G): C 174.667 174.667 173.002 1.665 RESID 28 (G): CA 46.276 46.276 44.887 1.389 RESID 28 (G): H 8.359 8.359 7.629 0.730 RESID 29 (A): N 121.959 121.959 123.288 -1.329 RESID 29 (A): HA 4.328 4.328 4.617 -0.289 RESID 29 (A): C 177.873 177.873 177.153 0.720 RESID 29 (A): CA 53.261 53.261 52.535 0.726 RESID 29 (A): CB 19.637 19.637 20.676 -1.039 RESID 29 (A): H 7.931 7.931 7.536 0.395 RESID 30 (L): N 117.460 117.460 115.165 2.295 RESID 30 (L): HA 4.208 4.208 4.592 -0.384 RESID 30 (L): CA 57.392 57.392 55.913 1.479 RESID 30 (L): CB 42.605 42.605 42.557 0.048 RESID 30 (L): H 7.924 7.924 7.749 0.175 RESID 31 (I): N 117.379 117.379 122.311 -4.932 RESID 31 (I): HA 3.923 3.923 4.160 -0.237 RESID 31 (I): CA 66.011 66.011 63.628 2.383 RESID 31 (I): CB 35.223 35.223 36.148 -0.925 RESID 31 (I): H 8.100 8.100 8.144 -0.044 RESID 32 (P): HA 4.318 4.318 4.559 -0.241 RESID 32 (P): C 178.706 178.706 175.732 2.974 RESID 32 (P): CA 66.031 66.031 62.914 3.117 RESID 32 (P): CB 31.267 31.267 30.438 0.829 RESID 33 (A): N 119.040 119.040 121.240 -2.200 RESID 33 (A): HA 4.195 4.195 4.516 -0.321 RESID 33 (A): C 179.052 179.052 176.983 2.069 RESID 33 (A): CA 55.393 55.393 52.480 2.913 RESID 33 (A): CB 18.531 18.531 20.421 -1.890 RESID 33 (A): H 7.462 7.462 7.940 -0.478 RESID 34 (I): N 118.037 118.037 113.939 4.098 RESID 34 (I): HA 3.722 3.722 4.306 -0.584 RESID 34 (I): C 177.827 177.827 176.733 1.094 RESID 34 (I): CA 65.023 65.023 61.960 3.063 RESID 34 (I): CB 37.341 37.341 38.707 -1.366 RESID 34 (I): H 8.176 8.176 7.473 0.703 RESID 35 (Y): N 118.783 118.783 121.863 -3.080 RESID 35 (Y): HA 4.145 4.145 4.098 0.047 RESID 35 (Y): C 178.062 178.062 177.786 0.276 RESID 35 (Y): CA 61.548 61.548 62.889 -1.341 RESID 35 (Y): CB 37.742 37.742 38.419 -0.677 RESID 35 (Y): H 8.306 8.306 7.818 0.488 RESID 36 (M): N 118.068 118.068 116.864 1.204 RESID 36 (M): HA 4.317 4.317 4.437 -0.120 RESID 36 (M): C 178.183 178.183 178.359 -0.176 RESID 36 (M): CA 58.533 58.533 56.720 1.813 RESID 36 (M): CB 32.288 32.288 31.119 1.169 RESID 36 (M): H 8.090 8.090 8.296 -0.206 RESID 37 (L): N 120.316 120.316 117.657 2.659 RESID 37 (L): HA 4.115 4.115 4.138 -0.023 RESID 37 (L): C 178.353 178.353 177.513 0.840 RESID 37 (L): CA 58.330 58.330 56.769 1.561 RESID 37 (L): CB 41.914 41.914 41.443 0.471 RESID 37 (L): H 8.106 8.106 7.987 0.119 RESID 38 (V): N 118.385 118.385 115.578 2.807 RESID 38 (V): HA 3.529 3.529 4.115 -0.586 RESID 38 (V): C 178.216 178.216 177.463 0.753 RESID 38 (V): CA 67.042 67.042 63.028 4.014 RESID 38 (V): CB 31.625 31.625 32.418 -0.793 RESID 38 (V): H 8.305 8.305 7.048 1.257 RESID 39 (F): N 120.216 120.216 122.261 -2.045 RESID 39 (F): HA 4.261 4.261 4.187 0.074 RESID 39 (F): C 178.597 178.597 175.627 2.970 RESID 39 (F): CA 61.320 61.320 62.141 -0.821 RESID 39 (F): CB 38.889 38.889 39.443 -0.554 RESID 39 (F): H 8.196 8.196 8.510 -0.314 RESID 40 (L): N 120.772 120.772 117.561 3.211 RESID 40 (L): HA 4.050 4.050 4.395 -0.345 RESID 40 (L): C 179.666 179.666 175.201 4.465 RESID 40 (L): CA 57.906 57.906 54.044 3.862 RESID 40 (L): CB 42.340 42.340 42.020 0.320 RESID 40 (L): H 8.452 8.452 7.544 0.908 RESID 41 (L): N 119.185 119.185 120.754 -1.569 RESID 41 (L): HA 4.099 4.099 4.569 -0.470 RESID 41 (L): C 178.878 178.878 176.001 2.877 RESID 41 (L): CA 57.386 57.386 56.604 0.782 RESID 41 (L): CB 41.855 41.855 44.066 -2.211 RESID 41 (L): H 8.435 8.435 8.124 0.311 RESID 42 (G): N 105.718 105.718 107.140 -1.422 RESID 42 (G): C 174.908 174.908 174.345 0.563 RESID 42 (G): CA 46.642 46.642 45.857 0.785 RESID 42 (G): H 8.208 8.208 7.794 0.414 RESID 43 (T): N 111.959 111.959 112.530 -0.571 RESID 43 (T): HA 4.348 4.348 4.283 0.065 RESID 43 (T): C 175.665 175.665 175.824 -0.159 RESID 43 (T): CA 63.097 63.097 63.295 -0.198 RESID 43 (T): CB 69.867 69.867 68.924 0.943 RESID 43 (T): H 7.789 7.789 7.632 0.157 RESID 44 (T): N 113.271 113.271 117.905 -4.634 RESID 44 (T): HA 4.308 4.308 3.976 0.332 RESID 44 (T): C 175.754 175.754 175.711 0.043 RESID 44 (T): CA 63.194 63.194 64.852 -1.658 RESID 44 (T): CB 70.171 70.171 68.790 1.381 RESID 44 (T): H 7.833 7.833 8.473 -0.640 RESID 45 (G): N 109.879 109.879 106.633 3.246 RESID 45 (G): C 175.221 175.221 173.137 2.084 RESID 45 (G): CA 46.539 46.539 45.517 1.022 RESID 45 (G): H 8.259 8.259 8.368 -0.109 RESID 46 (N): N 117.998 117.998 116.952 1.046 RESID 46 (N): HA 4.612 4.612 4.830 -0.218 RESID 46 (N): C 176.215 176.215 175.605 0.610 RESID 46 (N): CA 54.840 54.840 52.560 2.280 RESID 46 (N): CB 38.566 38.566 37.722 0.844 RESID 46 (N): H 8.235 8.235 8.189 0.046 RESID 47 (G): N 106.990 106.990 107.138 -0.148 RESID 47 (G): C 174.659 174.659 172.642 2.017 RESID 47 (G): CA 46.979 46.979 45.171 1.808 RESID 47 (G): H 8.425 8.425 8.282 0.143 RESID 48 (L): N 120.699 120.699 115.836 4.863 RESID 48 (L): HA 4.300 4.300 4.945 -0.645 RESID 48 (L): C 179.482 179.482 175.008 4.474 RESID 48 (L): CA 57.445 57.445 55.265 2.180 RESID 48 (L): CB 41.566 41.566 42.376 -0.810 RESID 48 (L): H 7.956 7.956 7.442 0.514 RESID 49 (V): N 120.101 120.101 118.866 1.235 RESID 49 (V): HA 3.879 3.879 4.173 -0.294 RESID 49 (V): C 177.535 177.535 176.393 1.142 RESID 49 (V): CA 65.862 65.862 63.505 2.357 RESID 49 (V): CB 31.779 31.779 33.290 -1.511 RESID 49 (V): H 7.919 7.919 7.673 0.246 RESID 50 (L): N 119.268 119.268 116.257 3.011 RESID 50 (L): HA 4.043 4.043 4.596 -0.553 RESID 50 (L): CA 57.845 57.845 56.854 0.991 RESID 50 (L): CB 41.877 41.877 42.675 -0.798 RESID 50 (L): H 7.731 7.731 8.155 -0.424 RESID 51 (W): N 118.033 118.033 121.407 -3.374 RESID 51 (W): HA 4.592 4.592 4.577 0.015 RESID 51 (W): C 177.302 177.302 176.358 0.944 RESID 51 (W): CA 59.789 59.789 58.590 1.199 RESID 51 (W): CB 30.207 30.207 28.920 1.287 RESID 51 (W): H 8.070 8.070 8.193 -0.123 RESID 52 (T): N 113.014 113.014 113.973 -0.959 RESID 52 (T): HA 3.746 3.746 3.700 0.046 RESID 52 (T): C 176.361 176.361 175.598 0.763 RESID 52 (T): CA 66.443 66.443 63.284 3.159 RESID 52 (T): CB 69.017 69.017 68.393 0.624 RESID 52 (T): H 8.101 8.101 7.887 0.214 RESID 53 (V): N 120.231 120.231 121.230 -0.999 RESID 53 (V): HA 3.678 3.678 3.664 0.014 RESID 53 (V): C 177.482 177.482 177.118 0.364 RESID 53 (V): CA 66.158 66.158 66.751 -0.593 RESID 53 (V): CB 31.767 31.767 31.376 0.391 RESID 53 (V): H 7.905 7.905 7.196 0.709 RESID 54 (F): N 118.609 118.609 118.461 0.148 RESID 54 (F): HA 4.233 4.233 4.058 0.175 RESID 54 (F): CA 60.666 60.666 60.199 0.467 RESID 54 (F): CB 39.258 39.258 38.916 0.342 RESID 54 (F): H 8.025 8.025 7.789 0.236 RESID 55 (R): N 117.305 117.305 119.104 -1.799 RESID 55 (R): HA 3.808 3.808 3.291 0.517 RESID 55 (R): CA 57.710 57.710 58.044 -0.334 RESID 55 (R): CB 29.663 29.663 30.153 -0.490 RESID 55 (R): H 8.025 8.025 7.439 0.586 RESID 56 (K): N 118.321 118.321 119.816 -1.495 RESID 56 (K): HA 4.170 4.170 3.830 0.340 RESID 56 (K): CA 57.440 57.440 59.133 -1.693 RESID 56 (K): CB 32.929 32.929 31.978 0.951 RESID 56 (K): H 7.717 7.717 7.820 -0.103 RESID 57 (K): N 118.349 118.349 116.500 1.849 RESID 57 (K): HA 4.289 4.289 3.984 0.305 RESID 57 (K): C 176.891 176.891 176.835 0.056 RESID 57 (K): CA 56.373 56.373 57.157 -0.784 RESID 57 (K): CB 32.864 32.864 32.354 0.510 RESID 57 (K): H 7.872 7.872 7.252 0.620 RESID 58 (G): N 107.442 107.442 107.760 -0.318 RESID 58 (G): C 173.263 173.263 172.922 0.341 RESID 58 (G): CA 45.557 45.557 44.534 1.023 RESID 58 (G): H 8.060 8.060 7.708 0.352 RESID 59 (H): N 116.928 116.928 120.767 -3.839 RESID 59 (H): HA 4.668 4.668 4.069 0.599 RESID 59 (H): C 173.935 173.935 175.542 -1.607 RESID 59 (H): CA 55.085 55.085 58.373 -3.288 RESID 59 (H): CB 29.223 29.223 30.090 -0.867 RESID 59 (H): H 8.076 8.076 8.599 -0.523 RESID 60 (H): N 119.187 119.187 117.217 1.970 RESID 60 (H): HA 4.671 4.671 4.204 0.467 RESID 60 (H): C 173.926 173.926 175.837 -1.911 RESID 60 (H): CA 55.429 55.429 56.394 -0.965 RESID 60 (H): CB 29.157 29.157 28.995 0.162 RESID 60 (H): H 8.547 8.547 7.594 0.953 RESID 61 (H): N 120.017 120.017 119.680 0.337 RESID 61 (H): HA 4.667 4.667 4.660 0.007 RESID 61 (H): C 173.994 173.994 174.897 -0.903 RESID 61 (H): CA 55.433 55.433 55.181 0.252 RESID 61 (H): CB 29.201 29.201 28.377 0.824 RESID 61 (H): H 8.662 8.662 7.402 1.260 RESID 62 (H): N 120.463 120.463 120.476 -0.013 RESID 62 (H): HA 4.657 4.657 4.164 0.493 RESID 62 (H): C 173.939 173.939 174.868 -0.929 RESID 62 (H): CA 55.376 55.376 57.892 -2.516 RESID 62 (H): CB 29.291 29.291 29.537 -0.246 RESID 62 (H): H 8.729 8.729 7.413 1.316 RESID 63 (H): N 120.370 120.370 116.329 4.041 RESID 63 (H): HA 4.658 4.658 4.137 0.521 RESID 63 (H): C 173.564 173.564 173.888 -0.324 RESID 63 (H): CA 55.608 55.608 55.996 -0.388 RESID 63 (H): CB 29.365 29.365 28.145 1.220 RESID 63 (H): H 8.619 8.619 8.030 0.589 N HA C CA CB H RESID 3 (E): 4.345 -0.179 -0.594 0.056 -0.426 0.196 RESID 4 (G): 0.896 ----- 0.398 1.123 ----- 0.561 RESID 5 (G): -0.945 ----- -0.151 0.482 ----- 0.515 RESID 6 (D): -1.494 -0.111 -0.416 -0.645 -1.387 -0.352 RESID 7 (F): 1.476 0.368 1.434 -0.436 1.411 0.090 RESID 8 (D): -1.997 0.321 0.527 -0.529 0.001 0.086 RESID 9 (N): 0.802 0.030 -0.196 -1.323 -0.466 -0.444 RESID 10 (Y): 3.232 -0.052 -0.438 -1.219 -0.653 0.085 RESID 11 (Y): 2.024 -0.415 0.227 1.867 0.984 -0.810 RESID 12 (G): 2.761 ----- -0.314 0.766 ----- -0.204 RESID 13 (A): 2.994 -0.120 1.490 0.184 -0.343 0.047 RESID 14 (D): -0.003 0.026 1.596 -0.367 0.427 -0.601 RESID 15 (N): 1.650 0.146 -1.518 -0.469 0.971 -0.482 RESID 16 (Q): -2.007 0.157 1.459 0.537 2.625 -0.512 RESID 17 (S): 6.063 0.302 0.659 -0.017 1.384 0.222 RESID 18 (E): 2.472 -0.043 -0.593 -0.424 -0.102 -0.177 RESID 19 (C): 1.941 -0.051 -0.120 0.656 -0.365 0.510 RESID 20 (E): 0.819 -0.226 0.042 -0.595 -0.272 -0.448 RESID 21 (Y): 0.950 0.249 0.273 -1.361 2.106 0.058 RESID 22 (T): 1.013 0.140 -0.075 -0.939 0.920 -0.793 RESID 23 (D): 4.046 -0.211 -0.203 -0.410 -2.374 -0.328 RESID 24 (W): 3.919 -0.442 0.650 -0.292 -0.479 -0.241 RESID 25 (K): 2.339 -0.052 1.415 1.634 1.220 0.252 RESID 26 (S): 0.462 0.030 -0.310 -0.431 -0.189 0.492 RESID 27 (S): -0.074 -0.122 0.907 1.954 0.974 0.403 RESID 28 (G): 3.290 ----- 1.665 1.389 ----- 0.730 RESID 29 (A): -1.329 -0.289 0.720 0.726 -1.039 0.395 RESID 30 (L): 2.295 -0.384 ----- 1.479 0.048 0.175 RESID 31 (I): -4.932 -0.237 ----- 2.383 -0.925 -0.044 RESID 32 (P): ----- -0.241 2.974 3.117 0.829 ----- RESID 33 (A): -2.200 -0.321 2.069 2.913 -1.890 -0.478 RESID 34 (I): 4.098 -0.584 1.094 3.063 -1.366 0.703 RESID 35 (Y): -3.080 0.047 0.276 -1.341 -0.677 0.488 RESID 36 (M): 1.204 -0.120 -0.176 1.813 1.169 -0.206 RESID 37 (L): 2.659 -0.023 0.840 1.561 0.471 0.119 RESID 38 (V): 2.807 -0.586 0.753 4.014 -0.793 1.257 RESID 39 (F): -2.045 0.074 2.970 -0.821 -0.554 -0.314 RESID 40 (L): 3.211 -0.345 4.465 3.862 0.320 0.908 RESID 41 (L): -1.569 -0.470 2.877 0.782 -2.211 0.311 RESID 42 (G): -1.422 ----- 0.563 0.785 ----- 0.414 RESID 43 (T): -0.571 0.065 -0.159 -0.198 0.943 0.157 RESID 44 (T): -4.634 0.332 0.043 -1.658 1.381 -0.640 RESID 45 (G): 3.246 ----- 2.084 1.022 ----- -0.109 RESID 46 (N): 1.046 -0.218 0.610 2.280 0.844 0.046 RESID 47 (G): -0.148 ----- 2.017 1.808 ----- 0.143 RESID 48 (L): 4.863 -0.645 4.474 2.180 -0.810 0.514 RESID 49 (V): 1.235 -0.294 1.142 2.357 -1.511 0.246 RESID 50 (L): 3.011 -0.553 ----- 0.991 -0.798 -0.424 RESID 51 (W): -3.374 0.015 0.944 1.199 1.287 -0.123 RESID 52 (T): -0.959 0.046 0.763 3.159 0.624 0.214 RESID 53 (V): -0.999 0.014 0.364 -0.593 0.391 0.709 RESID 54 (F): 0.148 0.175 ----- 0.467 0.342 0.236 RESID 55 (R): -1.799 0.517 ----- -0.334 -0.490 0.586 RESID 56 (K): -1.495 0.340 ----- -1.693 0.951 -0.103 RESID 57 (K): 1.849 0.305 0.056 -0.784 0.510 0.620 RESID 58 (G): -0.318 ----- 0.341 1.023 ----- 0.352 RESID 59 (H): -3.839 0.599 -1.607 -3.288 -0.867 -0.523 RESID 60 (H): 1.970 0.467 -1.911 -0.965 0.162 0.953 RESID 61 (H): 0.337 0.007 -0.903 0.252 0.824 1.260 RESID 62 (H): -0.013 0.493 -0.929 -2.516 -0.246 1.316 RESID 63 (H): 4.041 0.521 -0.324 -0.388 1.220 0.589 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 61 Average Difference: -0.768 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 65 Average Difference: 0.033 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.421 ppm Count: 56 Average Difference: -0.614 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 62 Average Difference: -0.473 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 54 Average Difference: -0.081 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 61 Average Difference: -0.143 +/- 0.498 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 125.024 -1.479 RESID 2 (E): HA 4.386 4.386 4.241 0.145 RESID 2 (E): C 175.742 175.742 175.753 -0.011 RESID 2 (E): CA 56.363 56.363 57.245 -0.882 RESID 2 (E): CB 29.755 29.755 30.182 -0.427 RESID 2 (E): H 8.765 8.765 8.634 0.131 RESID 3 (E): N 122.227 122.227 124.030 -1.803 RESID 3 (E): HA 4.333 4.333 4.331 0.002 RESID 3 (E): C 176.636 176.636 176.662 -0.026 RESID 3 (E): CA 56.488 56.488 57.009 -0.521 RESID 3 (E): CB 29.757 29.757 30.223 -0.466 RESID 3 (E): H 8.550 8.550 8.918 -0.368 RESID 4 (G): N 110.108 110.108 107.626 2.482 RESID 4 (G): C 174.548 174.548 174.439 0.109 RESID 4 (G): CA 45.475 45.475 44.727 0.748 RESID 4 (G): H 8.453 8.453 8.501 -0.048 RESID 5 (G): N 108.466 108.466 109.284 -0.818 RESID 5 (G): C 173.790 173.790 172.790 1.000 RESID 5 (G): CA 45.364 45.364 44.637 0.727 RESID 5 (G): H 8.168 8.168 7.960 0.208 RESID 6 (D): N 119.764 119.764 119.231 0.533 RESID 6 (D): HA 4.583 4.583 4.511 0.072 RESID 6 (D): C 175.811 175.811 175.919 -0.108 RESID 6 (D): CA 53.992 53.992 53.499 0.493 RESID 6 (D): CB 40.257 40.257 41.127 -0.870 RESID 6 (D): H 8.187 8.187 7.338 0.849 RESID 7 (F): N 119.941 119.941 118.416 1.525 RESID 7 (F): HA 4.566 4.566 4.241 0.325 RESID 7 (F): C 175.636 175.636 174.564 1.072 RESID 7 (F): CA 58.071 58.071 58.408 -0.337 RESID 7 (F): CB 39.319 39.319 37.468 1.851 RESID 7 (F): H 8.103 8.103 7.497 0.606 RESID 8 (D): N 120.418 120.418 119.812 0.606 RESID 8 (D): HA 4.537 4.537 4.751 -0.214 RESID 8 (D): C 175.548 175.548 175.143 0.405 RESID 8 (D): CA 54.373 54.373 54.159 0.214 RESID 8 (D): CB 40.386 40.386 41.131 -0.745 RESID 8 (D): H 8.177 8.177 8.225 -0.048 RESID 9 (N): N 118.260 118.260 119.376 -1.116 RESID 9 (N): HA 4.587 4.587 4.799 -0.212 RESID 9 (N): C 174.782 174.782 174.334 0.448 RESID 9 (N): CA 53.397 53.397 53.539 -0.142 RESID 9 (N): CB 38.762 38.762 38.664 0.098 RESID 9 (N): H 8.057 8.057 7.889 0.168 RESID 10 (Y): N 120.145 120.145 122.588 -2.443 RESID 10 (Y): HA 4.439 4.439 3.697 0.742 RESID 10 (Y): C 175.520 175.520 173.978 1.542 RESID 10 (Y): CA 58.369 58.369 59.284 -0.915 RESID 10 (Y): CB 38.749 38.749 37.102 1.647 RESID 10 (Y): H 7.951 7.951 8.681 -0.730 RESID 11 (Y): N 121.223 121.223 110.838 10.385 RESID 11 (Y): HA 4.499 4.499 4.140 0.359 RESID 11 (Y): C 175.974 175.974 174.930 1.044 RESID 11 (Y): CA 58.073 58.073 58.145 -0.072 RESID 11 (Y): CB 38.671 38.671 35.226 3.445 RESID 11 (Y): H 7.971 7.971 7.819 0.152 RESID 12 (G): N 109.861 109.861 106.051 3.810 RESID 12 (G): C 173.775 173.775 173.298 0.477 RESID 12 (G): CA 45.380 45.380 45.719 -0.339 RESID 12 (G): H 7.769 7.769 8.359 -0.590 RESID 13 (A): N 123.378 123.378 121.908 1.470 RESID 13 (A): HA 4.302 4.302 4.308 -0.006 RESID 13 (A): C 177.509 177.509 176.094 1.415 RESID 13 (A): CA 52.627 52.627 52.507 0.120 RESID 13 (A): CB 19.444 19.444 19.163 0.281 RESID 13 (A): H 7.975 7.975 7.710 0.265 RESID 14 (D): N 118.494 118.494 115.688 2.806 RESID 14 (D): HA 4.634 4.634 3.697 0.937 RESID 14 (D): C 175.747 175.747 175.376 0.371 RESID 14 (D): CA 54.002 54.002 55.506 -1.504 RESID 14 (D): CB 40.162 40.162 39.474 0.688 RESID 14 (D): H 8.307 8.307 8.649 -0.342 RESID 15 (N): N 118.834 118.834 115.100 3.734 RESID 15 (N): HA 4.662 4.662 4.628 0.034 RESID 15 (N): C 175.258 175.258 174.781 0.477 RESID 15 (N): CA 53.515 53.515 52.172 1.343 RESID 15 (N): CB 38.757 38.757 37.461 1.296 RESID 15 (N): H 8.221 8.221 8.258 -0.037 RESID 16 (Q): N 120.413 120.413 122.652 -2.239 RESID 16 (Q): HA 4.355 4.355 4.423 -0.068 RESID 16 (Q): C 176.096 176.096 174.825 1.271 RESID 16 (Q): CA 56.240 56.240 54.236 2.004 RESID 16 (Q): CB 29.370 29.370 26.750 2.620 RESID 16 (Q): H 8.295 8.295 7.769 0.526 RESID 17 (S): N 116.692 116.692 112.537 4.155 RESID 17 (S): HA 4.428 4.428 4.088 0.340 RESID 17 (S): C 174.523 174.523 173.598 0.925 RESID 17 (S): CA 58.683 58.683 59.365 -0.682 RESID 17 (S): CB 63.794 63.794 61.746 2.048 RESID 17 (S): H 8.267 8.267 8.070 0.197 RESID 18 (E): N 122.142 122.142 120.364 1.778 RESID 18 (E): HA 4.363 4.363 4.374 -0.011 RESID 18 (E): C 175.937 175.937 175.425 0.512 RESID 18 (E): CA 56.305 56.305 55.610 0.695 RESID 18 (E): CB 29.506 29.506 31.376 -1.870 RESID 18 (E): H 8.330 8.330 8.305 0.025 RESID 19 (C): N 120.077 120.077 122.402 -2.325 RESID 19 (C): HA 4.432 4.432 2.131 2.301 RESID 19 (C): C 174.442 174.442 174.590 -0.148 RESID 19 (C): CA 58.613 58.613 57.873 0.739 RESID 19 (C): CB 27.999 27.999 27.645 0.354 RESID 19 (C): H 8.276 8.276 8.422 -0.146 RESID 20 (E): N 123.369 123.369 123.259 0.110 RESID 20 (E): HA 4.303 4.303 4.246 0.057 RESID 20 (E): C 175.858 175.858 176.160 -0.302 RESID 20 (E): CA 56.457 56.457 57.384 -0.927 RESID 20 (E): CB 29.150 29.150 28.154 0.996 RESID 20 (E): H 8.400 8.400 8.593 -0.193 RESID 21 (Y): N 119.980 119.980 117.311 2.669 RESID 21 (Y): HA 4.544 4.544 3.997 0.547 RESID 21 (Y): C 175.669 175.669 175.725 -0.056 RESID 21 (Y): CA 58.103 58.103 61.787 -3.684 RESID 21 (Y): CB 38.677 38.677 37.223 1.454 RESID 21 (Y): H 7.991 7.991 8.860 -0.869 RESID 22 (T): N 113.984 113.984 108.302 5.682 RESID 22 (T): HA 4.164 4.164 4.684 -0.520 RESID 22 (T): C 174.259 174.259 172.831 1.428 RESID 22 (T): CA 62.381 62.381 61.934 0.447 RESID 22 (T): CB 69.551 69.551 70.299 -0.748 RESID 22 (T): H 7.821 7.821 8.530 -0.709 RESID 23 (D): N 121.930 121.930 119.814 2.116 RESID 23 (D): HA 4.671 4.671 4.799 -0.128 RESID 23 (D): C 176.164 176.164 177.392 -1.228 RESID 23 (D): CA 53.681 53.681 54.920 -1.239 RESID 23 (D): CB 39.606 39.606 41.512 -1.906 RESID 23 (D): H 8.106 8.106 8.341 -0.235 RESID 24 (W): N 121.947 121.947 123.648 -1.701 RESID 24 (W): HA 4.482 4.482 4.533 -0.051 RESID 24 (W): C 176.496 176.496 176.602 -0.106 RESID 24 (W): CA 58.238 58.238 59.432 -1.194 RESID 24 (W): CB 29.189 29.189 28.356 0.833 RESID 24 (W): H 7.991 7.991 8.489 -0.498 RESID 25 (K): N 119.673 119.673 119.658 0.015 RESID 25 (K): HA 3.989 3.989 3.534 0.455 RESID 25 (K): C 176.770 176.770 175.751 1.019 RESID 25 (K): CA 57.467 57.467 56.390 1.077 RESID 25 (K): CB 31.953 31.953 31.779 0.174 RESID 25 (K): H 7.588 7.588 7.681 -0.093 RESID 26 (S): N 114.157 114.157 114.007 0.150 RESID 26 (S): HA 4.462 4.462 4.556 -0.094 RESID 26 (S): C 175.126 175.126 173.723 1.403 RESID 26 (S): CA 58.673 58.673 58.223 0.450 RESID 26 (S): CB 63.801 63.801 64.696 -0.895 RESID 26 (S): H 7.823 7.823 7.649 0.174 RESID 27 (S): N 117.353 117.353 116.065 1.288 RESID 27 (S): HA 4.288 4.288 4.209 0.079 RESID 27 (S): C 175.598 175.598 174.446 1.152 RESID 27 (S): CA 60.216 60.216 60.106 0.110 RESID 27 (S): CB 63.684 63.684 62.346 1.338 RESID 27 (S): H 8.178 8.178 8.371 -0.193 RESID 28 (G): N 110.249 110.249 104.960 5.289 RESID 28 (G): C 174.667 174.667 173.249 1.418 RESID 28 (G): CA 46.276 46.276 45.758 0.519 RESID 28 (G): H 8.359 8.359 8.104 0.255 RESID 29 (A): N 121.959 121.959 121.300 0.659 RESID 29 (A): HA 4.328 4.328 4.445 -0.117 RESID 29 (A): C 177.873 177.873 176.553 1.320 RESID 29 (A): CA 53.261 53.261 52.023 1.238 RESID 29 (A): CB 19.637 19.637 19.213 0.424 RESID 29 (A): H 7.931 7.931 8.142 -0.211 RESID 30 (L): N 117.460 117.460 113.517 3.943 RESID 30 (L): HA 4.208 4.208 4.714 -0.506 RESID 30 (L): CA 57.392 57.392 55.381 2.011 RESID 30 (L): CB 42.605 42.605 42.587 0.019 RESID 30 (L): H 7.924 7.924 7.883 0.041 RESID 31 (I): N 117.379 117.379 122.784 -5.405 RESID 31 (I): HA 3.923 3.923 4.328 -0.405 RESID 31 (I): CA 66.011 66.011 64.478 1.533 RESID 31 (I): CB 35.223 35.223 35.960 -0.737 RESID 31 (I): H 8.100 8.100 8.076 0.024 RESID 32 (P): HA 4.318 4.318 4.622 -0.304 RESID 32 (P): C 178.706 178.706 176.398 2.308 RESID 32 (P): CA 66.031 66.031 62.790 3.241 RESID 32 (P): CB 31.267 31.267 30.841 0.426 RESID 33 (A): N 119.040 119.040 120.185 -1.145 RESID 33 (A): HA 4.195 4.195 4.414 -0.219 RESID 33 (A): C 179.052 179.052 177.414 1.638 RESID 33 (A): CA 55.393 55.393 52.903 2.490 RESID 33 (A): CB 18.531 18.531 19.293 -0.762 RESID 33 (A): H 7.462 7.462 7.619 -0.157 RESID 34 (I): N 118.037 118.037 112.698 5.339 RESID 34 (I): HA 3.722 3.722 4.233 -0.511 RESID 34 (I): C 177.827 177.827 176.940 0.887 RESID 34 (I): CA 65.023 65.023 61.977 3.046 RESID 34 (I): CB 37.341 37.341 39.281 -1.940 RESID 34 (I): H 8.176 8.176 7.341 0.835 RESID 35 (Y): N 118.783 118.783 120.300 -1.517 RESID 35 (Y): HA 4.145 4.145 4.265 -0.120 RESID 35 (Y): C 178.062 178.062 176.673 1.389 RESID 35 (Y): CA 61.548 61.548 61.500 0.048 RESID 35 (Y): CB 37.742 37.742 38.183 -0.441 RESID 35 (Y): H 8.306 8.306 7.614 0.692 RESID 36 (M): N 118.068 118.068 117.350 0.718 RESID 36 (M): HA 4.317 4.317 4.496 -0.179 RESID 36 (M): C 178.183 178.183 177.763 0.420 RESID 36 (M): CA 58.533 58.533 56.902 1.631 RESID 36 (M): CB 32.288 32.288 32.374 -0.086 RESID 36 (M): H 8.090 8.090 7.845 0.245 RESID 37 (L): N 120.316 120.316 119.283 1.033 RESID 37 (L): HA 4.115 4.115 4.103 0.012 RESID 37 (L): C 178.353 178.353 178.340 0.013 RESID 37 (L): CA 58.330 58.330 57.251 1.079 RESID 37 (L): CB 41.914 41.914 41.293 0.621 RESID 37 (L): H 8.106 8.106 8.198 -0.092 RESID 38 (V): N 118.385 118.385 117.243 1.142 RESID 38 (V): HA 3.529 3.529 4.008 -0.479 RESID 38 (V): C 178.216 178.216 176.349 1.867 RESID 38 (V): CA 67.042 67.042 64.964 2.078 RESID 38 (V): CB 31.625 31.625 32.971 -1.346 RESID 38 (V): H 8.305 8.305 7.456 0.849 RESID 39 (F): N 120.216 120.216 119.001 1.215 RESID 39 (F): HA 4.261 4.261 4.531 -0.270 RESID 39 (F): C 178.597 178.597 174.760 3.837 RESID 39 (F): CA 61.320 61.320 58.036 3.284 RESID 39 (F): CB 38.889 38.889 38.972 -0.083 RESID 39 (F): H 8.196 8.196 7.781 0.415 RESID 40 (L): N 120.772 120.772 118.601 2.171 RESID 40 (L): HA 4.050 4.050 4.449 -0.399 RESID 40 (L): C 179.666 179.666 176.393 3.273 RESID 40 (L): CA 57.906 57.906 54.584 3.322 RESID 40 (L): CB 42.340 42.340 43.277 -0.937 RESID 40 (L): H 8.452 8.452 7.683 0.769 RESID 41 (L): N 119.185 119.185 117.832 1.353 RESID 41 (L): HA 4.099 4.099 4.417 -0.318 RESID 41 (L): C 178.878 178.878 177.912 0.966 RESID 41 (L): CA 57.386 57.386 55.170 2.216 RESID 41 (L): CB 41.855 41.855 43.287 -1.432 RESID 41 (L): H 8.435 8.435 7.208 1.227 RESID 42 (G): N 105.718 105.718 104.948 0.770 RESID 42 (G): C 174.908 174.908 173.980 0.928 RESID 42 (G): CA 46.642 46.642 46.257 0.385 RESID 42 (G): H 8.208 8.208 7.799 0.409 RESID 43 (T): N 111.959 111.959 112.709 -0.750 RESID 43 (T): HA 4.348 4.348 4.223 0.125 RESID 43 (T): C 175.665 175.665 173.932 1.733 RESID 43 (T): CA 63.097 63.097 61.090 2.007 RESID 43 (T): CB 69.867 69.867 69.160 0.707 RESID 43 (T): H 7.789 7.789 7.087 0.702 RESID 44 (T): N 113.271 113.271 116.508 -3.237 RESID 44 (T): HA 4.308 4.308 3.906 0.402 RESID 44 (T): C 175.754 175.754 175.213 0.541 RESID 44 (T): CA 63.194 63.194 63.380 -0.186 RESID 44 (T): CB 70.171 70.171 67.466 2.705 RESID 44 (T): H 7.833 7.833 8.547 -0.714 RESID 45 (G): N 109.879 109.879 108.997 0.882 RESID 45 (G): C 175.221 175.221 175.162 0.059 RESID 45 (G): CA 46.539 46.539 45.419 1.120 RESID 45 (G): H 8.259 8.259 7.901 0.358 RESID 46 (N): N 117.998 117.998 121.942 -3.944 RESID 46 (N): HA 4.612 4.612 4.711 -0.099 RESID 46 (N): C 176.215 176.215 176.601 -0.386 RESID 46 (N): CA 54.840 54.840 53.779 1.061 RESID 46 (N): CB 38.566 38.566 38.256 0.310 RESID 46 (N): H 8.235 8.235 8.660 -0.425 RESID 47 (G): N 106.990 106.990 105.839 1.151 RESID 47 (G): C 174.659 174.659 174.892 -0.233 RESID 47 (G): CA 46.979 46.979 45.421 1.558 RESID 47 (G): H 8.425 8.425 8.267 0.158 RESID 48 (L): N 120.699 120.699 114.349 6.350 RESID 48 (L): HA 4.300 4.300 5.010 -0.710 RESID 48 (L): C 179.482 179.482 176.612 2.870 RESID 48 (L): CA 57.445 57.445 55.874 1.571 RESID 48 (L): CB 41.566 41.566 42.992 -1.426 RESID 48 (L): H 7.956 7.956 7.701 0.255 RESID 49 (V): N 120.101 120.101 119.538 0.563 RESID 49 (V): HA 3.879 3.879 4.103 -0.224 RESID 49 (V): C 177.535 177.535 176.735 0.800 RESID 49 (V): CA 65.862 65.862 64.571 1.291 RESID 49 (V): CB 31.779 31.779 32.343 -0.564 RESID 49 (V): H 7.919 7.919 7.939 -0.020 RESID 50 (L): N 119.268 119.268 119.209 0.059 RESID 50 (L): HA 4.043 4.043 4.501 -0.458 RESID 50 (L): CA 57.845 57.845 56.933 0.912 RESID 50 (L): CB 41.877 41.877 43.290 -1.413 RESID 50 (L): H 7.731 7.731 7.616 0.115 RESID 51 (W): N 118.033 118.033 121.665 -3.632 RESID 51 (W): HA 4.592 4.592 4.182 0.410 RESID 51 (W): C 177.302 177.302 177.527 -0.225 RESID 51 (W): CA 59.789 59.789 61.181 -1.392 RESID 51 (W): CB 30.207 30.207 28.747 1.460 RESID 51 (W): H 8.070 8.070 8.007 0.063 RESID 52 (T): N 113.014 113.014 114.310 -1.296 RESID 52 (T): HA 3.746 3.746 3.604 0.142 RESID 52 (T): C 176.361 176.361 176.002 0.359 RESID 52 (T): CA 66.443 66.443 65.858 0.585 RESID 52 (T): CB 69.017 69.017 68.551 0.466 RESID 52 (T): H 8.101 8.101 7.871 0.230 RESID 53 (V): N 120.231 120.231 120.687 -0.456 RESID 53 (V): HA 3.678 3.678 3.636 0.042 RESID 53 (V): C 177.482 177.482 177.802 -0.320 RESID 53 (V): CA 66.158 66.158 66.088 0.070 RESID 53 (V): CB 31.767 31.767 31.048 0.719 RESID 53 (V): H 7.905 7.905 8.359 -0.454 RESID 54 (F): N 118.609 118.609 116.674 1.935 RESID 54 (F): HA 4.233 4.233 4.170 0.063 RESID 54 (F): CA 60.666 60.666 60.384 0.282 RESID 54 (F): CB 39.258 39.258 38.692 0.566 RESID 54 (F): H 8.025 8.025 7.537 0.488 RESID 55 (R): N 117.305 117.305 119.016 -1.711 RESID 55 (R): HA 3.808 3.808 4.059 -0.251 RESID 55 (R): CA 57.710 57.710 57.956 -0.246 RESID 55 (R): CB 29.663 29.663 30.437 -0.774 RESID 55 (R): H 8.025 8.025 7.953 0.072 RESID 56 (K): N 118.321 118.321 119.650 -1.329 RESID 56 (K): HA 4.170 4.170 4.048 0.122 RESID 56 (K): CA 57.440 57.440 58.823 -1.383 RESID 56 (K): CB 32.929 32.929 31.822 1.107 RESID 56 (K): H 7.717 7.717 8.335 -0.618 RESID 57 (K): N 118.349 118.349 114.403 3.946 RESID 57 (K): HA 4.289 4.289 4.304 -0.015 RESID 57 (K): C 176.891 176.891 176.237 0.654 RESID 57 (K): CA 56.373 56.373 54.960 1.413 RESID 57 (K): CB 32.864 32.864 32.652 0.212 RESID 57 (K): H 7.872 7.872 7.458 0.414 RESID 58 (G): N 107.442 107.442 108.410 -0.968 RESID 58 (G): C 173.263 173.263 175.201 -1.938 RESID 58 (G): CA 45.557 45.557 44.816 0.741 RESID 58 (G): H 8.060 8.060 8.025 0.035 RESID 59 (H): N 116.928 116.928 122.675 -5.747 RESID 59 (H): HA 4.668 4.668 4.216 0.452 RESID 59 (H): C 173.935 173.935 175.138 -1.203 RESID 59 (H): CA 55.085 55.085 58.216 -3.131 RESID 59 (H): CB 29.223 29.223 30.045 -0.822 RESID 59 (H): H 8.076 8.076 8.829 -0.753 RESID 60 (H): N 119.187 119.187 113.564 5.623 RESID 60 (H): HA 4.671 4.671 4.107 0.564 RESID 60 (H): C 173.926 173.926 174.739 -0.813 RESID 60 (H): CA 55.429 55.429 55.039 0.390 RESID 60 (H): CB 29.157 29.157 30.064 -0.907 RESID 60 (H): H 8.547 8.547 7.906 0.641 RESID 61 (H): N 120.017 120.017 117.311 2.706 RESID 61 (H): HA 4.667 4.667 3.543 1.124 RESID 61 (H): C 173.994 173.994 174.272 -0.278 RESID 61 (H): CA 55.433 55.433 56.554 -1.121 RESID 61 (H): CB 29.201 29.201 29.176 0.025 RESID 61 (H): H 8.662 8.662 7.316 1.346 RESID 62 (H): N 120.463 120.463 124.198 -3.735 RESID 62 (H): HA 4.657 4.657 4.433 0.224 RESID 62 (H): C 173.939 173.939 176.049 -2.110 RESID 62 (H): CA 55.376 55.376 57.017 -1.641 RESID 62 (H): CB 29.291 29.291 30.326 -1.035 RESID 62 (H): H 8.729 8.729 7.577 1.152 RESID 63 (H): N 120.370 120.370 118.570 1.800 RESID 63 (H): HA 4.658 4.658 4.280 0.378 RESID 63 (H): C 173.564 173.564 174.700 -1.136 RESID 63 (H): CA 55.608 55.608 56.236 -0.628 RESID 63 (H): CB 29.365 29.365 28.914 0.451 RESID 63 (H): H 8.619 8.619 8.166 0.453 N HA C CA CB H RESID 3 (E): -1.803 0.002 -0.026 -0.521 -0.466 -0.368 RESID 4 (G): 2.482 ----- 0.109 0.748 ----- -0.048 RESID 5 (G): -0.818 ----- 1.000 0.727 ----- 0.208 RESID 6 (D): 0.533 0.072 -0.108 0.493 -0.870 0.849 RESID 7 (F): 1.525 0.325 1.072 -0.337 1.851 0.606 RESID 8 (D): 0.606 -0.214 0.405 0.214 -0.745 -0.048 RESID 9 (N): -1.116 -0.212 0.448 -0.142 0.098 0.168 RESID 10 (Y): -2.443 0.742 1.542 -0.915 1.647 -0.730 RESID 11 (Y): 10.385 0.359 1.044 -0.072 3.445 0.152 RESID 12 (G): 3.810 ----- 0.477 -0.339 ----- -0.590 RESID 13 (A): 1.470 -0.006 1.415 0.120 0.281 0.265 RESID 14 (D): 2.806 0.937 0.371 -1.504 0.688 -0.342 RESID 15 (N): 3.734 0.034 0.477 1.343 1.296 -0.037 RESID 16 (Q): -2.239 -0.068 1.271 2.004 2.620 0.526 RESID 17 (S): 4.155 0.340 0.925 -0.682 2.048 0.197 RESID 18 (E): 1.778 -0.011 0.512 0.695 -1.870 0.025 RESID 19 (C): -2.325 2.301 -0.148 0.739 0.354 -0.146 RESID 20 (E): 0.110 0.057 -0.302 -0.927 0.996 -0.193 RESID 21 (Y): 2.669 0.547 -0.056 -3.684 1.454 -0.869 RESID 22 (T): 5.682 -0.520 1.428 0.447 -0.748 -0.709 RESID 23 (D): 2.116 -0.128 -1.228 -1.239 -1.906 -0.235 RESID 24 (W): -1.701 -0.051 -0.106 -1.194 0.833 -0.498 RESID 25 (K): 0.015 0.455 1.019 1.077 0.174 -0.093 RESID 26 (S): 0.150 -0.094 1.403 0.450 -0.895 0.174 RESID 27 (S): 1.288 0.079 1.152 0.110 1.338 -0.193 RESID 28 (G): 5.289 ----- 1.418 0.519 ----- 0.255 RESID 29 (A): 0.659 -0.117 1.320 1.238 0.424 -0.211 RESID 30 (L): 3.943 -0.506 ----- 2.011 0.019 0.041 RESID 31 (I): -5.405 -0.405 ----- 1.533 -0.737 0.024 RESID 32 (P): ----- -0.304 2.308 3.241 0.426 ----- RESID 33 (A): -1.145 -0.219 1.638 2.490 -0.762 -0.157 RESID 34 (I): 5.339 -0.511 0.887 3.046 -1.940 0.835 RESID 35 (Y): -1.517 -0.120 1.389 0.048 -0.441 0.692 RESID 36 (M): 0.718 -0.179 0.420 1.631 -0.086 0.245 RESID 37 (L): 1.033 0.012 0.013 1.079 0.621 -0.092 RESID 38 (V): 1.142 -0.479 1.867 2.078 -1.346 0.849 RESID 39 (F): 1.215 -0.270 3.837 3.284 -0.083 0.415 RESID 40 (L): 2.171 -0.399 3.273 3.322 -0.937 0.769 RESID 41 (L): 1.353 -0.318 0.966 2.216 -1.432 1.227 RESID 42 (G): 0.770 ----- 0.928 0.385 ----- 0.409 RESID 43 (T): -0.750 0.125 1.733 2.007 0.707 0.702 RESID 44 (T): -3.237 0.402 0.541 -0.186 2.705 -0.714 RESID 45 (G): 0.882 ----- 0.059 1.120 ----- 0.358 RESID 46 (N): -3.944 -0.099 -0.386 1.061 0.310 -0.425 RESID 47 (G): 1.151 ----- -0.233 1.558 ----- 0.158 RESID 48 (L): 6.350 -0.710 2.870 1.571 -1.426 0.255 RESID 49 (V): 0.563 -0.224 0.800 1.291 -0.564 -0.020 RESID 50 (L): 0.059 -0.458 ----- 0.912 -1.413 0.115 RESID 51 (W): -3.632 0.410 -0.225 -1.392 1.460 0.063 RESID 52 (T): -1.296 0.142 0.359 0.585 0.466 0.230 RESID 53 (V): -0.456 0.042 -0.320 0.070 0.719 -0.454 RESID 54 (F): 1.935 0.063 ----- 0.282 0.566 0.488 RESID 55 (R): -1.711 -0.251 ----- -0.246 -0.774 0.072 RESID 56 (K): -1.329 0.122 ----- -1.383 1.107 -0.618 RESID 57 (K): 3.946 -0.015 0.654 1.413 0.212 0.414 RESID 58 (G): -0.968 ----- -1.938 0.741 ----- 0.035 RESID 59 (H): -5.747 0.452 -1.203 -3.131 -0.822 -0.753 RESID 60 (H): 5.623 0.564 -0.813 0.390 -0.907 0.641 RESID 61 (H): 2.706 1.124 -0.278 -1.121 0.025 1.346 RESID 62 (H): -3.735 0.224 -2.110 -1.641 -1.035 1.152 RESID 63 (H): 1.800 0.378 -1.136 -0.628 0.451 0.453 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 61 Average Difference: -0.740 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 65 Average Difference: -0.076 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 56 Average Difference: -0.584 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 62 Average Difference: -0.454 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 54 Average Difference: -0.124 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 61 Average Difference: -0.115 +/- 0.499 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 122.470 1.075 RESID 2 (E): HA 4.386 4.386 4.426 -0.040 RESID 2 (E): C 175.742 175.742 175.998 -0.256 RESID 2 (E): CA 56.363 56.363 56.716 -0.353 RESID 2 (E): CB 29.755 29.755 29.891 -0.136 RESID 2 (E): H 8.765 8.765 8.571 0.194 RESID 3 (E): N 122.227 122.227 123.531 -1.304 RESID 3 (E): HA 4.333 4.333 4.390 -0.057 RESID 3 (E): C 176.636 176.636 176.550 0.086 RESID 3 (E): CA 56.488 56.488 56.513 -0.025 RESID 3 (E): CB 29.757 29.757 29.900 -0.143 RESID 3 (E): H 8.550 8.550 8.979 -0.429 RESID 4 (G): N 110.108 110.108 109.163 0.945 RESID 4 (G): C 174.548 174.548 173.925 0.623 RESID 4 (G): CA 45.475 45.475 44.404 1.071 RESID 4 (G): H 8.453 8.453 8.156 0.297 RESID 5 (G): N 108.466 108.466 109.035 -0.569 RESID 5 (G): C 173.790 173.790 174.048 -0.258 RESID 5 (G): CA 45.364 45.364 45.759 -0.395 RESID 5 (G): H 8.168 8.168 8.639 -0.471 RESID 6 (D): N 119.764 119.764 118.560 1.204 RESID 6 (D): HA 4.583 4.583 4.822 -0.239 RESID 6 (D): C 175.811 175.811 176.535 -0.724 RESID 6 (D): CA 53.992 53.992 54.021 -0.029 RESID 6 (D): CB 40.257 40.257 42.268 -2.011 RESID 6 (D): H 8.187 8.187 8.696 -0.509 RESID 7 (F): N 119.941 119.941 120.135 -0.194 RESID 7 (F): HA 4.566 4.566 4.266 0.300 RESID 7 (F): C 175.636 175.636 174.138 1.498 RESID 7 (F): CA 58.071 58.071 58.687 -0.616 RESID 7 (F): CB 39.319 39.319 38.755 0.564 RESID 7 (F): H 8.103 8.103 8.078 0.025 RESID 8 (D): N 120.418 120.418 120.277 0.141 RESID 8 (D): HA 4.537 4.537 4.750 -0.213 RESID 8 (D): C 175.548 175.548 174.856 0.692 RESID 8 (D): CA 54.373 54.373 54.135 0.238 RESID 8 (D): CB 40.386 40.386 41.230 -0.844 RESID 8 (D): H 8.177 8.177 8.309 -0.132 RESID 9 (N): N 118.260 118.260 118.514 -0.254 RESID 9 (N): HA 4.587 4.587 4.791 -0.204 RESID 9 (N): C 174.782 174.782 175.011 -0.229 RESID 9 (N): CA 53.397 53.397 53.578 -0.181 RESID 9 (N): CB 38.762 38.762 39.279 -0.517 RESID 9 (N): H 8.057 8.057 7.922 0.135 RESID 10 (Y): N 120.145 120.145 122.800 -2.655 RESID 10 (Y): HA 4.439 4.439 3.395 1.044 RESID 10 (Y): C 175.520 175.520 173.634 1.886 RESID 10 (Y): CA 58.369 58.369 60.550 -2.181 RESID 10 (Y): CB 38.749 38.749 37.296 1.453 RESID 10 (Y): H 7.951 7.951 8.250 -0.299 RESID 11 (Y): N 121.223 121.223 116.996 4.227 RESID 11 (Y): HA 4.499 4.499 3.756 0.743 RESID 11 (Y): C 175.974 175.974 177.287 -1.313 RESID 11 (Y): CA 58.073 58.073 57.739 0.334 RESID 11 (Y): CB 38.671 38.671 35.591 3.080 RESID 11 (Y): H 7.971 7.971 7.834 0.137 RESID 12 (G): N 109.861 109.861 110.755 -0.894 RESID 12 (G): C 173.775 173.775 174.076 -0.301 RESID 12 (G): CA 45.380 45.380 46.264 -0.884 RESID 12 (G): H 7.769 7.769 8.677 -0.908 RESID 13 (A): N 123.378 123.378 121.765 1.613 RESID 13 (A): HA 4.302 4.302 4.226 0.076 RESID 13 (A): C 177.509 177.509 175.263 2.246 RESID 13 (A): CA 52.627 52.627 52.922 -0.295 RESID 13 (A): CB 19.444 19.444 19.215 0.229 RESID 13 (A): H 7.975 7.975 8.096 -0.121 RESID 14 (D): N 118.494 118.494 117.581 0.913 RESID 14 (D): HA 4.634 4.634 4.314 0.320 RESID 14 (D): C 175.747 175.747 174.449 1.298 RESID 14 (D): CA 54.002 54.002 56.071 -2.068 RESID 14 (D): CB 40.162 40.162 39.758 0.404 RESID 14 (D): H 8.307 8.307 8.694 -0.387 RESID 15 (N): N 118.834 118.834 115.422 3.412 RESID 15 (N): HA 4.662 4.662 4.737 -0.075 RESID 15 (N): C 175.258 175.258 174.440 0.818 RESID 15 (N): CA 53.515 53.515 52.612 0.903 RESID 15 (N): CB 38.757 38.757 39.275 -0.518 RESID 15 (N): H 8.221 8.221 7.854 0.367 RESID 16 (Q): N 120.413 120.413 120.251 0.162 RESID 16 (Q): HA 4.355 4.355 4.334 0.021 RESID 16 (Q): C 176.096 176.096 176.964 -0.868 RESID 16 (Q): CA 56.240 56.240 58.074 -1.834 RESID 16 (Q): CB 29.370 29.370 29.310 0.060 RESID 16 (Q): H 8.295 8.295 8.424 -0.129 RESID 17 (S): N 116.692 116.692 113.900 2.792 RESID 17 (S): HA 4.428 4.428 4.356 0.072 RESID 17 (S): C 174.523 174.523 174.887 -0.364 RESID 17 (S): CA 58.683 58.683 59.794 -1.111 RESID 17 (S): CB 63.794 63.794 63.049 0.745 RESID 17 (S): H 8.267 8.267 8.244 0.023 RESID 18 (E): N 122.142 122.142 118.786 3.356 RESID 18 (E): HA 4.363 4.363 4.324 0.039 RESID 18 (E): C 175.937 175.937 175.872 0.065 RESID 18 (E): CA 56.305 56.305 56.596 -0.291 RESID 18 (E): CB 29.506 29.506 29.860 -0.354 RESID 18 (E): H 8.330 8.330 8.414 -0.084 RESID 19 (C): N 120.077 120.077 117.029 3.048 RESID 19 (C): HA 4.432 4.432 4.296 0.136 RESID 19 (C): C 174.442 174.442 173.688 0.754 RESID 19 (C): CA 58.613 58.613 59.847 -1.234 RESID 19 (C): CB 27.999 27.999 30.645 -2.646 RESID 19 (C): H 8.276 8.276 7.439 0.837 RESID 20 (E): N 123.369 123.369 120.504 2.865 RESID 20 (E): HA 4.303 4.303 3.324 0.979 RESID 20 (E): C 175.858 175.858 175.716 0.142 RESID 20 (E): CA 56.457 56.457 57.683 -1.226 RESID 20 (E): CB 29.150 29.150 28.574 0.576 RESID 20 (E): H 8.400 8.400 8.004 0.396 RESID 21 (Y): N 119.980 119.980 113.809 6.171 RESID 21 (Y): HA 4.544 4.544 4.176 0.368 RESID 21 (Y): C 175.669 175.669 175.753 -0.084 RESID 21 (Y): CA 58.103 58.103 60.111 -2.008 RESID 21 (Y): CB 38.677 38.677 36.426 2.251 RESID 21 (Y): H 7.991 7.991 8.564 -0.573 RESID 22 (T): N 113.984 113.984 112.535 1.449 RESID 22 (T): HA 4.164 4.164 4.631 -0.467 RESID 22 (T): C 174.259 174.259 172.828 1.431 RESID 22 (T): CA 62.381 62.381 62.285 0.096 RESID 22 (T): CB 69.551 69.551 70.486 -0.935 RESID 22 (T): H 7.821 7.821 8.304 -0.483 RESID 23 (D): N 121.930 121.930 122.527 -0.597 RESID 23 (D): HA 4.671 4.671 4.829 -0.158 RESID 23 (D): C 176.164 176.164 176.457 -0.293 RESID 23 (D): CA 53.681 53.681 54.462 -0.782 RESID 23 (D): CB 39.606 39.606 42.228 -2.622 RESID 23 (D): H 8.106 8.106 7.949 0.157 RESID 24 (W): N 121.947 121.947 119.610 2.337 RESID 24 (W): HA 4.482 4.482 4.548 -0.066 RESID 24 (W): C 176.496 176.496 176.024 0.472 RESID 24 (W): CA 58.238 58.238 58.839 -0.601 RESID 24 (W): CB 29.189 29.189 29.322 -0.133 RESID 24 (W): H 7.991 7.991 7.618 0.373 RESID 25 (K): N 119.673 119.673 114.846 4.827 RESID 25 (K): HA 3.989 3.989 3.826 0.163 RESID 25 (K): C 176.770 176.770 174.937 1.833 RESID 25 (K): CA 57.467 57.467 54.335 3.132 RESID 25 (K): CB 31.953 31.953 30.944 1.009 RESID 25 (K): H 7.588 7.588 6.917 0.671 RESID 26 (S): N 114.157 114.157 113.736 0.421 RESID 26 (S): HA 4.462 4.462 4.126 0.336 RESID 26 (S): C 175.126 175.126 174.199 0.927 RESID 26 (S): CA 58.673 58.673 59.579 -0.906 RESID 26 (S): CB 63.801 63.801 61.509 2.292 RESID 26 (S): H 7.823 7.823 7.825 -0.002 RESID 27 (S): N 117.353 117.353 116.707 0.646 RESID 27 (S): HA 4.288 4.288 4.517 -0.229 RESID 27 (S): C 175.598 175.598 173.510 2.088 RESID 27 (S): CA 60.216 60.216 59.030 1.186 RESID 27 (S): CB 63.684 63.684 63.942 -0.258 RESID 27 (S): H 8.178 8.178 8.307 -0.129 RESID 28 (G): N 110.249 110.249 106.935 3.314 RESID 28 (G): C 174.667 174.667 173.567 1.100 RESID 28 (G): CA 46.276 46.276 45.439 0.837 RESID 28 (G): H 8.359 8.359 8.090 0.269 RESID 29 (A): N 121.959 121.959 121.313 0.646 RESID 29 (A): HA 4.328 4.328 4.722 -0.394 RESID 29 (A): C 177.873 177.873 177.448 0.425 RESID 29 (A): CA 53.261 53.261 52.592 0.669 RESID 29 (A): CB 19.637 19.637 19.975 -0.338 RESID 29 (A): H 7.931 7.931 7.950 -0.019 RESID 30 (L): N 117.460 117.460 118.936 -1.476 RESID 30 (L): HA 4.208 4.208 4.585 -0.377 RESID 30 (L): CA 57.392 57.392 56.430 0.962 RESID 30 (L): CB 42.605 42.605 41.884 0.721 RESID 30 (L): H 7.924 7.924 8.012 -0.088 RESID 31 (I): N 117.379 117.379 120.280 -2.901 RESID 31 (I): HA 3.923 3.923 4.344 -0.421 RESID 31 (I): CA 66.011 66.011 63.946 2.065 RESID 31 (I): CB 35.223 35.223 35.927 -0.704 RESID 31 (I): H 8.100 8.100 7.988 0.112 RESID 32 (P): HA 4.318 4.318 4.598 -0.280 RESID 32 (P): C 178.706 178.706 175.847 2.859 RESID 32 (P): CA 66.031 66.031 63.330 2.701 RESID 32 (P): CB 31.267 31.267 30.465 0.802 RESID 33 (A): N 119.040 119.040 121.267 -2.227 RESID 33 (A): HA 4.195 4.195 4.486 -0.291 RESID 33 (A): C 179.052 179.052 177.199 1.853 RESID 33 (A): CA 55.393 55.393 52.404 2.989 RESID 33 (A): CB 18.531 18.531 19.951 -1.420 RESID 33 (A): H 7.462 7.462 8.055 -0.593 RESID 34 (I): N 118.037 118.037 114.148 3.889 RESID 34 (I): HA 3.722 3.722 4.261 -0.539 RESID 34 (I): C 177.827 177.827 176.902 0.925 RESID 34 (I): CA 65.023 65.023 61.850 3.173 RESID 34 (I): CB 37.341 37.341 39.373 -2.032 RESID 34 (I): H 8.176 8.176 7.351 0.825 RESID 35 (Y): N 118.783 118.783 120.013 -1.230 RESID 35 (Y): HA 4.145 4.145 4.282 -0.137 RESID 35 (Y): C 178.062 178.062 176.872 1.190 RESID 35 (Y): CA 61.548 61.548 61.398 0.150 RESID 35 (Y): CB 37.742 37.742 38.527 -0.785 RESID 35 (Y): H 8.306 8.306 7.664 0.642 RESID 36 (M): N 118.068 118.068 116.855 1.213 RESID 36 (M): HA 4.317 4.317 4.508 -0.191 RESID 36 (M): C 178.183 178.183 176.569 1.614 RESID 36 (M): CA 58.533 58.533 56.967 1.566 RESID 36 (M): CB 32.288 32.288 32.850 -0.562 RESID 36 (M): H 8.090 8.090 7.812 0.278 RESID 37 (L): N 120.316 120.316 118.935 1.381 RESID 37 (L): HA 4.115 4.115 4.387 -0.272 RESID 37 (L): C 178.353 178.353 177.219 1.134 RESID 37 (L): CA 58.330 58.330 56.092 2.238 RESID 37 (L): CB 41.914 41.914 41.536 0.378 RESID 37 (L): H 8.106 8.106 7.695 0.411 RESID 38 (V): N 118.385 118.385 117.031 1.354 RESID 38 (V): HA 3.529 3.529 4.042 -0.513 RESID 38 (V): C 178.216 178.216 175.810 2.406 RESID 38 (V): CA 67.042 67.042 63.364 3.678 RESID 38 (V): CB 31.625 31.625 33.083 -1.458 RESID 38 (V): H 8.305 8.305 7.401 0.904 RESID 39 (F): N 120.216 120.216 121.817 -1.601 RESID 39 (F): HA 4.261 4.261 4.488 -0.227 RESID 39 (F): C 178.597 178.597 174.638 3.959 RESID 39 (F): CA 61.320 61.320 59.150 2.170 RESID 39 (F): CB 38.889 38.889 40.215 -1.326 RESID 39 (F): H 8.196 8.196 8.197 -0.001 RESID 40 (L): N 120.772 120.772 118.695 2.077 RESID 40 (L): HA 4.050 4.050 4.471 -0.421 RESID 40 (L): C 179.666 179.666 175.767 3.899 RESID 40 (L): CA 57.906 57.906 54.895 3.011 RESID 40 (L): CB 42.340 42.340 40.316 2.024 RESID 40 (L): H 8.452 8.452 8.034 0.418 RESID 41 (L): N 119.185 119.185 114.142 5.043 RESID 41 (L): HA 4.099 4.099 4.504 -0.405 RESID 41 (L): C 178.878 178.878 177.267 1.611 RESID 41 (L): CA 57.386 57.386 55.815 1.571 RESID 41 (L): CB 41.855 41.855 42.200 -0.345 RESID 41 (L): H 8.435 8.435 7.399 1.036 RESID 42 (G): N 105.718 105.718 106.916 -1.198 RESID 42 (G): C 174.908 174.908 173.693 1.215 RESID 42 (G): CA 46.642 46.642 45.880 0.762 RESID 42 (G): H 8.208 8.208 7.895 0.313 RESID 43 (T): N 111.959 111.959 113.456 -1.497 RESID 43 (T): HA 4.348 4.348 4.183 0.165 RESID 43 (T): C 175.665 175.665 174.060 1.605 RESID 43 (T): CA 63.097 63.097 62.989 0.108 RESID 43 (T): CB 69.867 69.867 68.754 1.113 RESID 43 (T): H 7.789 7.789 7.213 0.576 RESID 44 (T): N 113.271 113.271 117.435 -4.164 RESID 44 (T): HA 4.308 4.308 3.791 0.517 RESID 44 (T): C 175.754 175.754 175.819 -0.065 RESID 44 (T): CA 63.194 63.194 63.510 -0.315 RESID 44 (T): CB 70.171 70.171 67.582 2.588 RESID 44 (T): H 7.833 7.833 7.728 0.105 RESID 45 (G): N 109.879 109.879 108.411 1.468 RESID 45 (G): C 175.221 175.221 174.682 0.539 RESID 45 (G): CA 46.539 46.539 45.399 1.140 RESID 45 (G): H 8.259 8.259 7.930 0.329 RESID 46 (N): N 117.998 117.998 117.259 0.739 RESID 46 (N): HA 4.612 4.612 4.974 -0.362 RESID 46 (N): C 176.215 176.215 176.353 -0.138 RESID 46 (N): CA 54.840 54.840 53.126 1.714 RESID 46 (N): CB 38.566 38.566 39.403 -0.837 RESID 46 (N): H 8.235 8.235 8.382 -0.147 RESID 47 (G): N 106.990 106.990 108.673 -1.683 RESID 47 (G): C 174.659 174.659 174.685 -0.026 RESID 47 (G): CA 46.979 46.979 46.078 0.901 RESID 47 (G): H 8.425 8.425 8.504 -0.079 RESID 48 (L): N 120.699 120.699 118.093 2.606 RESID 48 (L): HA 4.300 4.300 4.611 -0.311 RESID 48 (L): C 179.482 179.482 176.553 2.929 RESID 48 (L): CA 57.445 57.445 54.866 2.579 RESID 48 (L): CB 41.566 41.566 41.476 0.090 RESID 48 (L): H 7.956 7.956 7.682 0.274 RESID 49 (V): N 120.101 120.101 118.914 1.187 RESID 49 (V): HA 3.879 3.879 4.072 -0.193 RESID 49 (V): C 177.535 177.535 176.482 1.053 RESID 49 (V): CA 65.862 65.862 63.546 2.316 RESID 49 (V): CB 31.779 31.779 32.809 -1.030 RESID 49 (V): H 7.919 7.919 7.618 0.301 RESID 50 (L): N 119.268 119.268 121.461 -2.193 RESID 50 (L): HA 4.043 4.043 4.465 -0.422 RESID 50 (L): CA 57.845 57.845 56.890 0.955 RESID 50 (L): CB 41.877 41.877 43.291 -1.413 RESID 50 (L): H 7.731 7.731 7.551 0.180 RESID 51 (W): N 118.033 118.033 122.073 -4.040 RESID 51 (W): HA 4.592 4.592 4.384 0.208 RESID 51 (W): C 177.302 177.302 177.061 0.241 RESID 51 (W): CA 59.789 59.789 60.846 -1.057 RESID 51 (W): CB 30.207 30.207 29.294 0.913 RESID 51 (W): H 8.070 8.070 7.950 0.120 RESID 52 (T): N 113.014 113.014 112.187 0.827 RESID 52 (T): HA 3.746 3.746 2.958 0.788 RESID 52 (T): C 176.361 176.361 174.452 1.909 RESID 52 (T): CA 66.443 66.443 63.506 2.937 RESID 52 (T): CB 69.017 69.017 67.810 1.207 RESID 52 (T): H 8.101 8.101 8.008 0.093 RESID 53 (V): N 120.231 120.231 118.999 1.232 RESID 53 (V): HA 3.678 3.678 4.031 -0.353 RESID 53 (V): C 177.482 177.482 175.723 1.759 RESID 53 (V): CA 66.158 66.158 63.099 3.059 RESID 53 (V): CB 31.767 31.767 33.114 -1.347 RESID 53 (V): H 7.905 7.905 7.750 0.155 RESID 54 (F): N 118.609 118.609 118.811 -0.202 RESID 54 (F): HA 4.233 4.233 4.706 -0.473 RESID 54 (F): CA 60.666 60.666 58.200 2.466 RESID 54 (F): CB 39.258 39.258 39.863 -0.605 RESID 54 (F): H 8.025 8.025 7.330 0.695 RESID 55 (R): N 117.305 117.305 119.506 -2.201 RESID 55 (R): HA 3.808 3.808 3.561 0.247 RESID 55 (R): CA 57.710 57.710 57.041 0.669 RESID 55 (R): CB 29.663 29.663 30.393 -0.730 RESID 55 (R): H 8.025 8.025 7.277 0.748 RESID 56 (K): N 118.321 118.321 118.778 -0.457 RESID 56 (K): HA 4.170 4.170 3.752 0.418 RESID 56 (K): CA 57.440 57.440 58.561 -1.121 RESID 56 (K): CB 32.929 32.929 31.214 1.715 RESID 56 (K): H 7.717 7.717 7.980 -0.263 RESID 57 (K): N 118.349 118.349 118.264 0.085 RESID 57 (K): HA 4.289 4.289 4.044 0.245 RESID 57 (K): C 176.891 176.891 176.696 0.195 RESID 57 (K): CA 56.373 56.373 57.606 -1.233 RESID 57 (K): CB 32.864 32.864 31.979 0.885 RESID 57 (K): H 7.872 7.872 7.984 -0.112 RESID 58 (G): N 107.442 107.442 106.569 0.873 RESID 58 (G): C 173.263 173.263 173.919 -0.656 RESID 58 (G): CA 45.557 45.557 45.086 0.471 RESID 58 (G): H 8.060 8.060 7.841 0.219 RESID 59 (H): N 116.928 116.928 120.544 -3.616 RESID 59 (H): HA 4.668 4.668 3.978 0.690 RESID 59 (H): C 173.935 173.935 175.794 -1.859 RESID 59 (H): CA 55.085 55.085 58.261 -3.176 RESID 59 (H): CB 29.223 29.223 28.012 1.211 RESID 59 (H): H 8.076 8.076 8.610 -0.534 RESID 60 (H): N 119.187 119.187 117.389 1.798 RESID 60 (H): HA 4.671 4.671 4.361 0.310 RESID 60 (H): C 173.926 173.926 174.746 -0.820 RESID 60 (H): CA 55.429 55.429 56.415 -0.986 RESID 60 (H): CB 29.157 29.157 29.822 -0.665 RESID 60 (H): H 8.547 8.547 7.313 1.234 RESID 61 (H): N 120.017 120.017 118.193 1.824 RESID 61 (H): HA 4.667 4.667 4.118 0.549 RESID 61 (H): C 173.994 173.994 174.331 -0.337 RESID 61 (H): CA 55.433 55.433 55.611 -0.179 RESID 61 (H): CB 29.201 29.201 29.204 -0.003 RESID 61 (H): H 8.662 8.662 7.963 0.699 RESID 62 (H): N 120.463 120.463 125.027 -4.564 RESID 62 (H): HA 4.657 4.657 4.393 0.264 RESID 62 (H): C 173.939 173.939 174.139 -0.200 RESID 62 (H): CA 55.376 55.376 54.969 0.407 RESID 62 (H): CB 29.291 29.291 28.438 0.854 RESID 62 (H): H 8.729 8.729 8.312 0.417 RESID 63 (H): N 120.370 120.370 122.623 -2.253 RESID 63 (H): HA 4.658 4.658 4.488 0.170 RESID 63 (H): C 173.564 173.564 174.208 -0.644 RESID 63 (H): CA 55.608 55.608 54.291 1.317 RESID 63 (H): CB 29.365 29.365 28.570 0.795 RESID 63 (H): H 8.619 8.619 7.665 0.954 N HA C CA CB H RESID 3 (E): -1.304 -0.057 0.086 -0.025 -0.143 -0.429 RESID 4 (G): 0.945 ----- 0.623 1.071 ----- 0.297 RESID 5 (G): -0.569 ----- -0.258 -0.395 ----- -0.471 RESID 6 (D): 1.204 -0.239 -0.724 -0.029 -2.011 -0.509 RESID 7 (F): -0.194 0.300 1.498 -0.616 0.564 0.025 RESID 8 (D): 0.141 -0.213 0.692 0.238 -0.844 -0.132 RESID 9 (N): -0.254 -0.204 -0.229 -0.181 -0.517 0.135 RESID 10 (Y): -2.655 1.044 1.886 -2.181 1.453 -0.299 RESID 11 (Y): 4.227 0.743 -1.313 0.334 3.080 0.137 RESID 12 (G): -0.894 ----- -0.301 -0.884 ----- -0.908 RESID 13 (A): 1.613 0.076 2.246 -0.295 0.229 -0.121 RESID 14 (D): 0.913 0.320 1.298 -2.068 0.404 -0.387 RESID 15 (N): 3.412 -0.075 0.818 0.903 -0.518 0.367 RESID 16 (Q): 0.162 0.021 -0.868 -1.834 0.060 -0.129 RESID 17 (S): 2.792 0.072 -0.364 -1.111 0.745 0.023 RESID 18 (E): 3.356 0.039 0.065 -0.291 -0.354 -0.084 RESID 19 (C): 3.048 0.136 0.754 -1.234 -2.646 0.837 RESID 20 (E): 2.865 0.979 0.142 -1.226 0.576 0.396 RESID 21 (Y): 6.171 0.368 -0.084 -2.008 2.251 -0.573 RESID 22 (T): 1.449 -0.467 1.431 0.096 -0.935 -0.483 RESID 23 (D): -0.597 -0.158 -0.293 -0.782 -2.622 0.157 RESID 24 (W): 2.337 -0.066 0.472 -0.601 -0.133 0.373 RESID 25 (K): 4.827 0.163 1.833 3.132 1.009 0.671 RESID 26 (S): 0.421 0.336 0.927 -0.906 2.292 -0.002 RESID 27 (S): 0.646 -0.229 2.088 1.186 -0.258 -0.129 RESID 28 (G): 3.314 ----- 1.100 0.837 ----- 0.269 RESID 29 (A): 0.646 -0.394 0.425 0.669 -0.338 -0.019 RESID 30 (L): -1.476 -0.377 ----- 0.962 0.721 -0.088 RESID 31 (I): -2.901 -0.421 ----- 2.065 -0.704 0.112 RESID 32 (P): ----- -0.280 2.859 2.701 0.802 ----- RESID 33 (A): -2.227 -0.291 1.853 2.989 -1.420 -0.593 RESID 34 (I): 3.889 -0.539 0.925 3.173 -2.032 0.825 RESID 35 (Y): -1.230 -0.137 1.190 0.150 -0.785 0.642 RESID 36 (M): 1.213 -0.191 1.614 1.566 -0.562 0.278 RESID 37 (L): 1.381 -0.272 1.134 2.238 0.378 0.411 RESID 38 (V): 1.354 -0.513 2.406 3.678 -1.458 0.904 RESID 39 (F): -1.601 -0.227 3.959 2.170 -1.326 -0.001 RESID 40 (L): 2.077 -0.421 3.899 3.011 2.024 0.418 RESID 41 (L): 5.043 -0.405 1.611 1.571 -0.345 1.036 RESID 42 (G): -1.198 ----- 1.215 0.762 ----- 0.313 RESID 43 (T): -1.497 0.165 1.605 0.108 1.113 0.576 RESID 44 (T): -4.164 0.517 -0.065 -0.315 2.588 0.105 RESID 45 (G): 1.468 ----- 0.539 1.140 ----- 0.329 RESID 46 (N): 0.739 -0.362 -0.138 1.714 -0.837 -0.147 RESID 47 (G): -1.683 ----- -0.026 0.901 ----- -0.079 RESID 48 (L): 2.606 -0.311 2.929 2.579 0.090 0.274 RESID 49 (V): 1.187 -0.193 1.053 2.316 -1.030 0.301 RESID 50 (L): -2.193 -0.422 ----- 0.955 -1.413 0.180 RESID 51 (W): -4.040 0.208 0.241 -1.057 0.913 0.120 RESID 52 (T): 0.827 0.788 1.909 2.937 1.207 0.093 RESID 53 (V): 1.232 -0.353 1.759 3.059 -1.347 0.155 RESID 54 (F): -0.202 -0.473 ----- 2.466 -0.605 0.695 RESID 55 (R): -2.201 0.247 ----- 0.669 -0.730 0.748 RESID 56 (K): -0.457 0.418 ----- -1.121 1.715 -0.263 RESID 57 (K): 0.085 0.245 0.195 -1.233 0.885 -0.112 RESID 58 (G): 0.873 ----- -0.656 0.471 ----- 0.219 RESID 59 (H): -3.616 0.690 -1.859 -3.176 1.211 -0.534 RESID 60 (H): 1.798 0.310 -0.820 -0.986 -0.665 1.234 RESID 61 (H): 1.824 0.549 -0.337 -0.179 -0.003 0.699 RESID 62 (H): -4.564 0.264 -0.200 0.407 0.854 0.417 RESID 63 (H): -2.253 0.170 -0.644 1.317 0.795 0.954 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 61 Average Difference: -0.479 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 65 Average Difference: -0.005 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.423 ppm Count: 56 Average Difference: -0.747 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.644 ppm Count: 62 Average Difference: -0.507 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 54 Average Difference: -0.023 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 61 Average Difference: -0.155 +/- 0.445 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.651 1.894 RESID 2 (E): HA 4.386 4.386 4.224 0.162 RESID 2 (E): C 175.742 175.742 175.265 0.477 RESID 2 (E): CA 56.363 56.363 56.536 -0.173 RESID 2 (E): CB 29.755 29.755 30.199 -0.444 RESID 2 (E): H 8.765 8.765 8.409 0.356 RESID 3 (E): N 122.227 122.227 122.447 -0.220 RESID 3 (E): HA 4.333 4.333 4.358 -0.025 RESID 3 (E): C 176.636 176.636 177.369 -0.733 RESID 3 (E): CA 56.488 56.488 56.616 -0.128 RESID 3 (E): CB 29.757 29.757 29.805 -0.048 RESID 3 (E): H 8.550 8.550 8.515 0.035 RESID 4 (G): N 110.108 110.108 105.005 5.103 RESID 4 (G): C 174.548 174.548 174.904 -0.356 RESID 4 (G): CA 45.475 45.475 45.732 -0.257 RESID 4 (G): H 8.453 8.453 8.536 -0.083 RESID 5 (G): N 108.466 108.466 109.131 -0.665 RESID 5 (G): C 173.790 173.790 175.247 -1.457 RESID 5 (G): CA 45.364 45.364 46.337 -0.973 RESID 5 (G): H 8.168 8.168 8.722 -0.554 RESID 6 (D): N 119.764 119.764 120.880 -1.116 RESID 6 (D): HA 4.583 4.583 4.747 -0.165 RESID 6 (D): C 175.811 175.811 176.389 -0.578 RESID 6 (D): CA 53.992 53.992 53.508 0.484 RESID 6 (D): CB 40.257 40.257 41.889 -1.632 RESID 6 (D): H 8.187 8.187 8.291 -0.104 RESID 7 (F): N 119.941 119.941 121.082 -1.141 RESID 7 (F): HA 4.566 4.566 4.179 0.387 RESID 7 (F): C 175.636 175.636 174.552 1.084 RESID 7 (F): CA 58.071 58.071 58.589 -0.518 RESID 7 (F): CB 39.319 39.319 37.984 1.335 RESID 7 (F): H 8.103 8.103 8.277 -0.174 RESID 8 (D): N 120.418 120.418 117.601 2.817 RESID 8 (D): HA 4.537 4.537 4.163 0.374 RESID 8 (D): C 175.548 175.548 174.432 1.116 RESID 8 (D): CA 54.373 54.373 55.717 -1.344 RESID 8 (D): CB 40.386 40.386 40.362 0.024 RESID 8 (D): H 8.177 8.177 8.684 -0.507 RESID 9 (N): N 118.260 118.260 116.898 1.362 RESID 9 (N): HA 4.587 4.587 5.032 -0.445 RESID 9 (N): C 174.782 174.782 174.692 0.090 RESID 9 (N): CA 53.397 53.397 51.900 1.497 RESID 9 (N): CB 38.762 38.762 39.918 -1.156 RESID 9 (N): H 8.057 8.057 7.802 0.255 RESID 10 (Y): N 120.145 120.145 120.980 -0.835 RESID 10 (Y): HA 4.439 4.439 4.208 0.231 RESID 10 (Y): C 175.520 175.520 172.999 2.521 RESID 10 (Y): CA 58.369 58.369 59.763 -1.394 RESID 10 (Y): CB 38.749 38.749 37.981 0.768 RESID 10 (Y): H 7.951 7.951 8.706 -0.755 RESID 11 (Y): N 121.223 121.223 118.673 2.550 RESID 11 (Y): HA 4.499 4.499 4.520 -0.021 RESID 11 (Y): C 175.974 175.974 175.090 0.884 RESID 11 (Y): CA 58.073 58.073 57.989 0.084 RESID 11 (Y): CB 38.671 38.671 40.729 -2.058 RESID 11 (Y): H 7.971 7.971 7.517 0.454 RESID 12 (G): N 109.861 109.861 110.832 -0.971 RESID 12 (G): C 173.775 173.775 174.023 -0.248 RESID 12 (G): CA 45.380 45.380 45.873 -0.493 RESID 12 (G): H 7.769 7.769 8.350 -0.581 RESID 13 (A): N 123.378 123.378 120.977 2.401 RESID 13 (A): HA 4.302 4.302 4.567 -0.265 RESID 13 (A): C 177.509 177.509 176.281 1.228 RESID 13 (A): CA 52.627 52.627 52.299 0.328 RESID 13 (A): CB 19.444 19.444 19.616 -0.172 RESID 13 (A): H 7.975 7.975 7.619 0.356 RESID 14 (D): N 118.494 118.494 117.569 0.925 RESID 14 (D): HA 4.634 4.634 4.470 0.164 RESID 14 (D): C 175.747 175.747 174.590 1.157 RESID 14 (D): CA 54.002 54.002 55.078 -1.076 RESID 14 (D): CB 40.162 40.162 40.380 -0.218 RESID 14 (D): H 8.307 8.307 8.772 -0.465 RESID 15 (N): N 118.834 118.834 113.607 5.227 RESID 15 (N): HA 4.662 4.662 4.388 0.274 RESID 15 (N): C 175.258 175.258 175.236 0.022 RESID 15 (N): CA 53.515 53.515 54.471 -0.956 RESID 15 (N): CB 38.757 38.757 37.550 1.207 RESID 15 (N): H 8.221 8.221 8.515 -0.294 RESID 16 (Q): N 120.413 120.413 122.374 -1.961 RESID 16 (Q): HA 4.355 4.355 4.439 -0.084 RESID 16 (Q): C 176.096 176.096 176.651 -0.555 RESID 16 (Q): CA 56.240 56.240 56.717 -0.477 RESID 16 (Q): CB 29.370 29.370 29.360 0.010 RESID 16 (Q): H 8.295 8.295 8.501 -0.206 RESID 17 (S): N 116.692 116.692 113.529 3.163 RESID 17 (S): HA 4.428 4.428 4.516 -0.088 RESID 17 (S): C 174.523 174.523 174.112 0.411 RESID 17 (S): CA 58.683 58.683 58.332 0.351 RESID 17 (S): CB 63.794 63.794 63.583 0.211 RESID 17 (S): H 8.267 8.267 8.001 0.266 RESID 18 (E): N 122.142 122.142 122.388 -0.246 RESID 18 (E): HA 4.363 4.363 4.180 0.183 RESID 18 (E): C 175.937 175.937 176.394 -0.457 RESID 18 (E): CA 56.305 56.305 58.625 -2.320 RESID 18 (E): CB 29.506 29.506 29.704 -0.198 RESID 18 (E): H 8.330 8.330 8.485 -0.155 RESID 19 (C): N 120.077 120.077 117.503 2.574 RESID 19 (C): HA 4.432 4.432 4.427 0.005 RESID 19 (C): C 174.442 174.442 174.670 -0.228 RESID 19 (C): CA 58.613 58.613 59.124 -0.511 RESID 19 (C): CB 27.999 27.999 26.693 1.306 RESID 19 (C): H 8.276 8.276 8.063 0.213 RESID 20 (E): N 123.369 123.369 120.387 2.982 RESID 20 (E): HA 4.303 4.303 4.303 0.000 RESID 20 (E): C 175.858 175.858 176.283 -0.425 RESID 20 (E): CA 56.457 56.457 57.684 -1.226 RESID 20 (E): CB 29.150 29.150 29.384 -0.234 RESID 20 (E): H 8.400 8.400 8.732 -0.332 RESID 21 (Y): N 119.980 119.980 114.825 5.155 RESID 21 (Y): HA 4.544 4.544 4.807 -0.263 RESID 21 (Y): C 175.669 175.669 175.300 0.369 RESID 21 (Y): CA 58.103 58.103 58.354 -0.251 RESID 21 (Y): CB 38.677 38.677 39.525 -0.848 RESID 21 (Y): H 7.991 7.991 7.881 0.110 RESID 22 (T): N 113.984 113.984 113.108 0.876 RESID 22 (T): HA 4.164 4.164 4.211 -0.047 RESID 22 (T): C 174.259 174.259 174.492 -0.233 RESID 22 (T): CA 62.381 62.381 63.350 -0.969 RESID 22 (T): CB 69.551 69.551 70.704 -1.153 RESID 22 (T): H 7.821 7.821 7.682 0.139 RESID 23 (D): N 121.930 121.930 123.643 -1.713 RESID 23 (D): HA 4.671 4.671 4.655 0.016 RESID 23 (D): C 176.164 176.164 176.376 -0.212 RESID 23 (D): CA 53.681 53.681 54.583 -0.902 RESID 23 (D): CB 39.606 39.606 40.746 -1.140 RESID 23 (D): H 8.106 8.106 8.676 -0.570 RESID 24 (W): N 121.947 121.947 116.185 5.762 RESID 24 (W): HA 4.482 4.482 4.756 -0.274 RESID 24 (W): C 176.496 176.496 175.016 1.480 RESID 24 (W): CA 58.238 58.238 56.686 1.552 RESID 24 (W): CB 29.189 29.189 28.640 0.549 RESID 24 (W): H 7.991 7.991 7.992 -0.001 RESID 25 (K): N 119.673 119.673 116.056 3.617 RESID 25 (K): HA 3.989 3.989 4.011 -0.022 RESID 25 (K): C 176.770 176.770 175.661 1.109 RESID 25 (K): CA 57.467 57.467 55.257 2.210 RESID 25 (K): CB 31.953 31.953 32.061 -0.108 RESID 25 (K): H 7.588 7.588 7.032 0.556 RESID 26 (S): N 114.157 114.157 115.684 -1.527 RESID 26 (S): HA 4.462 4.462 4.548 -0.086 RESID 26 (S): C 175.126 175.126 174.058 1.068 RESID 26 (S): CA 58.673 58.673 57.617 1.056 RESID 26 (S): CB 63.801 63.801 64.190 -0.389 RESID 26 (S): H 7.823 7.823 7.739 0.084 RESID 27 (S): N 117.353 117.353 118.372 -1.019 RESID 27 (S): HA 4.288 4.288 4.361 -0.073 RESID 27 (S): C 175.598 175.598 174.743 0.855 RESID 27 (S): CA 60.216 60.216 58.537 1.679 RESID 27 (S): CB 63.684 63.684 62.626 1.058 RESID 27 (S): H 8.178 8.178 8.095 0.083 RESID 28 (G): N 110.249 110.249 107.475 2.774 RESID 28 (G): C 174.667 174.667 173.211 1.456 RESID 28 (G): CA 46.276 46.276 45.227 1.049 RESID 28 (G): H 8.359 8.359 7.484 0.875 RESID 29 (A): N 121.959 121.959 121.753 0.206 RESID 29 (A): HA 4.328 4.328 4.627 -0.299 RESID 29 (A): C 177.873 177.873 176.099 1.774 RESID 29 (A): CA 53.261 53.261 53.348 -0.087 RESID 29 (A): CB 19.637 19.637 19.980 -0.343 RESID 29 (A): H 7.931 7.931 7.631 0.300 RESID 30 (L): N 117.460 117.460 117.081 0.379 RESID 30 (L): HA 4.208 4.208 4.448 -0.240 RESID 30 (L): CA 57.392 57.392 55.990 1.401 RESID 30 (L): CB 42.605 42.605 43.087 -0.482 RESID 30 (L): H 7.924 7.924 7.839 0.085 RESID 31 (I): N 117.379 117.379 121.363 -3.984 RESID 31 (I): HA 3.923 3.923 4.133 -0.210 RESID 31 (I): CA 66.011 66.011 63.574 2.437 RESID 31 (I): CB 35.223 35.223 36.023 -0.800 RESID 31 (I): H 8.100 8.100 8.356 -0.256 RESID 32 (P): HA 4.318 4.318 4.591 -0.273 RESID 32 (P): C 178.706 178.706 175.818 2.888 RESID 32 (P): CA 66.031 66.031 63.176 2.855 RESID 32 (P): CB 31.267 31.267 30.347 0.920 RESID 33 (A): N 119.040 119.040 120.671 -1.631 RESID 33 (A): HA 4.195 4.195 4.518 -0.323 RESID 33 (A): C 179.052 179.052 176.949 2.103 RESID 33 (A): CA 55.393 55.393 52.523 2.870 RESID 33 (A): CB 18.531 18.531 20.472 -1.941 RESID 33 (A): H 7.462 7.462 7.858 -0.396 RESID 34 (I): N 118.037 118.037 116.330 1.707 RESID 34 (I): HA 3.722 3.722 4.224 -0.502 RESID 34 (I): C 177.827 177.827 176.681 1.146 RESID 34 (I): CA 65.023 65.023 62.371 2.652 RESID 34 (I): CB 37.341 37.341 40.206 -2.865 RESID 34 (I): H 8.176 8.176 7.484 0.692 RESID 35 (Y): N 118.783 118.783 120.844 -2.061 RESID 35 (Y): HA 4.145 4.145 4.291 -0.146 RESID 35 (Y): C 178.062 178.062 176.429 1.633 RESID 35 (Y): CA 61.548 61.548 61.492 0.056 RESID 35 (Y): CB 37.742 37.742 38.623 -0.881 RESID 35 (Y): H 8.306 8.306 7.727 0.579 RESID 36 (M): N 118.068 118.068 117.912 0.156 RESID 36 (M): HA 4.317 4.317 4.611 -0.294 RESID 36 (M): C 178.183 178.183 177.409 0.774 RESID 36 (M): CA 58.533 58.533 56.760 1.774 RESID 36 (M): CB 32.288 32.288 32.598 -0.310 RESID 36 (M): H 8.090 8.090 7.821 0.269 RESID 37 (L): N 120.316 120.316 115.070 5.246 RESID 37 (L): HA 4.115 4.115 4.363 -0.248 RESID 37 (L): C 178.353 178.353 176.688 1.665 RESID 37 (L): CA 58.330 58.330 56.407 1.923 RESID 37 (L): CB 41.914 41.914 40.697 1.217 RESID 37 (L): H 8.106 8.106 7.977 0.129 RESID 38 (V): N 118.385 118.385 117.704 0.681 RESID 38 (V): HA 3.529 3.529 4.096 -0.567 RESID 38 (V): C 178.216 178.216 177.015 1.201 RESID 38 (V): CA 67.042 67.042 64.414 2.628 RESID 38 (V): CB 31.625 31.625 32.877 -1.252 RESID 38 (V): H 8.305 8.305 7.200 1.105 RESID 39 (F): N 120.216 120.216 120.929 -0.713 RESID 39 (F): HA 4.261 4.261 4.052 0.209 RESID 39 (F): C 178.597 178.597 175.350 3.247 RESID 39 (F): CA 61.320 61.320 61.605 -0.285 RESID 39 (F): CB 38.889 38.889 39.319 -0.430 RESID 39 (F): H 8.196 8.196 8.126 0.070 RESID 40 (L): N 120.772 120.772 116.902 3.870 RESID 40 (L): HA 4.050 4.050 4.403 -0.353 RESID 40 (L): C 179.666 179.666 175.291 4.375 RESID 40 (L): CA 57.906 57.906 53.966 3.940 RESID 40 (L): CB 42.340 42.340 42.011 0.329 RESID 40 (L): H 8.452 8.452 7.408 1.044 RESID 41 (L): N 119.185 119.185 119.910 -0.725 RESID 41 (L): HA 4.099 4.099 4.466 -0.367 RESID 41 (L): C 178.878 178.878 176.010 2.868 RESID 41 (L): CA 57.386 57.386 56.748 0.638 RESID 41 (L): CB 41.855 41.855 42.848 -0.993 RESID 41 (L): H 8.435 8.435 8.120 0.315 RESID 42 (G): N 105.718 105.718 105.074 0.644 RESID 42 (G): C 174.908 174.908 174.727 0.181 RESID 42 (G): CA 46.642 46.642 47.085 -0.443 RESID 42 (G): H 8.208 8.208 7.852 0.356 RESID 43 (T): N 111.959 111.959 114.000 -2.041 RESID 43 (T): HA 4.348 4.348 4.283 0.065 RESID 43 (T): C 175.665 175.665 173.709 1.956 RESID 43 (T): CA 63.097 63.097 62.055 1.042 RESID 43 (T): CB 69.867 69.867 69.201 0.666 RESID 43 (T): H 7.789 7.789 7.188 0.601 RESID 44 (T): N 113.271 113.271 113.850 -0.579 RESID 44 (T): HA 4.308 4.308 3.834 0.474 RESID 44 (T): C 175.754 175.754 175.142 0.612 RESID 44 (T): CA 63.194 63.194 63.619 -0.425 RESID 44 (T): CB 70.171 70.171 67.990 2.181 RESID 44 (T): H 7.833 7.833 8.311 -0.478 RESID 45 (G): N 109.879 109.879 108.264 1.615 RESID 45 (G): C 175.221 175.221 174.253 0.968 RESID 45 (G): CA 46.539 46.539 45.136 1.403 RESID 45 (G): H 8.259 8.259 7.781 0.478 RESID 46 (N): N 117.998 117.998 118.281 -0.283 RESID 46 (N): HA 4.612 4.612 4.729 -0.117 RESID 46 (N): C 176.215 176.215 176.602 -0.387 RESID 46 (N): CA 54.840 54.840 54.184 0.656 RESID 46 (N): CB 38.566 38.566 39.364 -0.798 RESID 46 (N): H 8.235 8.235 8.017 0.218 RESID 47 (G): N 106.990 106.990 107.268 -0.278 RESID 47 (G): C 174.659 174.659 173.906 0.753 RESID 47 (G): CA 46.979 46.979 45.538 1.441 RESID 47 (G): H 8.425 8.425 7.595 0.830 RESID 48 (L): N 120.699 120.699 116.961 3.738 RESID 48 (L): HA 4.300 4.300 4.823 -0.523 RESID 48 (L): C 179.482 179.482 177.264 2.218 RESID 48 (L): CA 57.445 57.445 53.443 4.003 RESID 48 (L): CB 41.566 41.566 43.387 -1.821 RESID 48 (L): H 7.956 7.956 7.267 0.689 RESID 49 (V): N 120.101 120.101 116.703 3.398 RESID 49 (V): HA 3.879 3.879 3.611 0.268 RESID 49 (V): C 177.535 177.535 178.120 -0.585 RESID 49 (V): CA 65.862 65.862 65.348 0.514 RESID 49 (V): CB 31.779 31.779 29.982 1.797 RESID 49 (V): H 7.919 7.919 8.511 -0.592 RESID 50 (L): N 119.268 119.268 120.623 -1.355 RESID 50 (L): HA 4.043 4.043 4.236 -0.193 RESID 50 (L): CA 57.845 57.845 57.698 0.147 RESID 50 (L): CB 41.877 41.877 42.020 -0.143 RESID 50 (L): H 7.731 7.731 8.374 -0.643 RESID 51 (W): N 118.033 118.033 119.105 -1.072 RESID 51 (W): HA 4.592 4.592 4.264 0.328 RESID 51 (W): C 177.302 177.302 177.638 -0.336 RESID 51 (W): CA 59.789 59.789 59.679 0.110 RESID 51 (W): CB 30.207 30.207 29.587 0.620 RESID 51 (W): H 8.070 8.070 7.745 0.325 RESID 52 (T): N 113.014 113.014 112.592 0.422 RESID 52 (T): HA 3.746 3.746 4.239 -0.493 RESID 52 (T): C 176.361 176.361 175.469 0.892 RESID 52 (T): CA 66.443 66.443 64.647 1.796 RESID 52 (T): CB 69.017 69.017 68.028 0.989 RESID 52 (T): H 8.101 8.101 7.755 0.346 RESID 53 (V): N 120.231 120.231 119.271 0.960 RESID 53 (V): HA 3.678 3.678 4.234 -0.556 RESID 53 (V): C 177.482 177.482 175.521 1.961 RESID 53 (V): CA 66.158 66.158 62.664 3.494 RESID 53 (V): CB 31.767 31.767 33.112 -1.345 RESID 53 (V): H 7.905 7.905 8.296 -0.391 RESID 54 (F): N 118.609 118.609 117.848 0.761 RESID 54 (F): HA 4.233 4.233 4.489 -0.256 RESID 54 (F): CA 60.666 60.666 58.400 2.266 RESID 54 (F): CB 39.258 39.258 40.912 -1.654 RESID 54 (F): H 8.025 8.025 7.457 0.568 RESID 55 (R): N 117.305 117.305 120.727 -3.422 RESID 55 (R): HA 3.808 3.808 4.232 -0.424 RESID 55 (R): CA 57.710 57.710 58.341 -0.631 RESID 55 (R): CB 29.663 29.663 30.537 -0.874 RESID 55 (R): H 8.025 8.025 8.031 -0.006 RESID 56 (K): N 118.321 118.321 120.004 -1.683 RESID 56 (K): HA 4.170 4.170 4.016 0.154 RESID 56 (K): CA 57.440 57.440 58.961 -1.521 RESID 56 (K): CB 32.929 32.929 32.285 0.644 RESID 56 (K): H 7.717 7.717 8.491 -0.774 RESID 57 (K): N 118.349 118.349 118.335 0.014 RESID 57 (K): HA 4.289 4.289 4.237 0.052 RESID 57 (K): C 176.891 176.891 177.400 -0.509 RESID 57 (K): CA 56.373 56.373 56.667 -0.294 RESID 57 (K): CB 32.864 32.864 31.897 0.967 RESID 57 (K): H 7.872 7.872 8.029 -0.157 RESID 58 (G): N 107.442 107.442 107.114 0.328 RESID 58 (G): C 173.263 173.263 174.752 -1.489 RESID 58 (G): CA 45.557 45.557 44.389 1.167 RESID 58 (G): H 8.060 8.060 7.094 0.966 RESID 59 (H): N 116.928 116.928 117.345 -0.417 RESID 59 (H): HA 4.668 4.668 4.128 0.540 RESID 59 (H): C 173.935 173.935 174.495 -0.560 RESID 59 (H): CA 55.085 55.085 57.065 -1.980 RESID 59 (H): CB 29.223 29.223 29.255 -0.032 RESID 59 (H): H 8.076 8.076 8.014 0.062 RESID 60 (H): N 119.187 119.187 117.122 2.065 RESID 60 (H): HA 4.671 4.671 4.608 0.063 RESID 60 (H): C 173.926 173.926 174.309 -0.383 RESID 60 (H): CA 55.429 55.429 55.748 -0.319 RESID 60 (H): CB 29.157 29.157 31.660 -2.503 RESID 60 (H): H 8.547 8.547 8.038 0.509 RESID 61 (H): N 120.017 120.017 120.242 -0.225 RESID 61 (H): HA 4.667 4.667 4.127 0.540 RESID 61 (H): C 173.994 173.994 173.266 0.728 RESID 61 (H): CA 55.433 55.433 56.401 -0.968 RESID 61 (H): CB 29.201 29.201 29.183 0.018 RESID 61 (H): H 8.662 8.662 8.213 0.449 RESID 62 (H): N 120.463 120.463 121.075 -0.612 RESID 62 (H): HA 4.657 4.657 4.754 -0.097 RESID 62 (H): C 173.939 173.939 176.010 -2.071 RESID 62 (H): CA 55.376 55.376 56.257 -0.881 RESID 62 (H): CB 29.291 29.291 29.373 -0.082 RESID 62 (H): H 8.729 8.729 8.432 0.297 RESID 63 (H): N 120.370 120.370 117.680 2.690 RESID 63 (H): HA 4.658 4.658 4.861 -0.203 RESID 63 (H): C 173.564 173.564 174.516 -0.952 RESID 63 (H): CA 55.608 55.608 54.691 0.917 RESID 63 (H): CB 29.365 29.365 28.173 1.192 RESID 63 (H): H 8.619 8.619 8.747 -0.128 N HA C CA CB H RESID 3 (E): -0.220 -0.025 -0.733 -0.128 -0.048 0.035 RESID 4 (G): 5.103 ----- -0.356 -0.257 ----- -0.083 RESID 5 (G): -0.665 ----- -1.457 -0.973 ----- -0.554 RESID 6 (D): -1.116 -0.165 -0.578 0.484 -1.632 -0.104 RESID 7 (F): -1.141 0.387 1.084 -0.518 1.335 -0.174 RESID 8 (D): 2.817 0.374 1.116 -1.344 0.024 -0.507 RESID 9 (N): 1.362 -0.445 0.090 1.497 -1.156 0.255 RESID 10 (Y): -0.835 0.231 2.521 -1.394 0.768 -0.755 RESID 11 (Y): 2.550 -0.021 0.884 0.084 -2.058 0.454 RESID 12 (G): -0.971 ----- -0.248 -0.493 ----- -0.581 RESID 13 (A): 2.401 -0.265 1.228 0.328 -0.172 0.356 RESID 14 (D): 0.925 0.164 1.157 -1.076 -0.218 -0.465 RESID 15 (N): 5.227 0.274 0.022 -0.956 1.207 -0.294 RESID 16 (Q): -1.961 -0.084 -0.555 -0.477 0.010 -0.206 RESID 17 (S): 3.163 -0.088 0.411 0.351 0.211 0.266 RESID 18 (E): -0.246 0.183 -0.457 -2.320 -0.198 -0.155 RESID 19 (C): 2.574 0.005 -0.228 -0.511 1.306 0.213 RESID 20 (E): 2.982 0.000 -0.425 -1.226 -0.234 -0.332 RESID 21 (Y): 5.155 -0.263 0.369 -0.251 -0.848 0.110 RESID 22 (T): 0.876 -0.047 -0.233 -0.969 -1.153 0.139 RESID 23 (D): -1.713 0.016 -0.212 -0.902 -1.140 -0.570 RESID 24 (W): 5.762 -0.274 1.480 1.552 0.549 -0.001 RESID 25 (K): 3.617 -0.022 1.109 2.210 -0.108 0.556 RESID 26 (S): -1.527 -0.086 1.068 1.056 -0.389 0.084 RESID 27 (S): -1.019 -0.073 0.855 1.679 1.058 0.083 RESID 28 (G): 2.774 ----- 1.456 1.049 ----- 0.875 RESID 29 (A): 0.206 -0.299 1.774 -0.087 -0.343 0.300 RESID 30 (L): 0.379 -0.240 ----- 1.401 -0.482 0.085 RESID 31 (I): -3.984 -0.210 ----- 2.437 -0.800 -0.256 RESID 32 (P): ----- -0.273 2.888 2.855 0.920 ----- RESID 33 (A): -1.631 -0.323 2.103 2.870 -1.941 -0.396 RESID 34 (I): 1.707 -0.502 1.146 2.652 -2.865 0.692 RESID 35 (Y): -2.061 -0.146 1.633 0.056 -0.881 0.579 RESID 36 (M): 0.156 -0.294 0.774 1.774 -0.310 0.269 RESID 37 (L): 5.246 -0.248 1.665 1.923 1.217 0.129 RESID 38 (V): 0.681 -0.567 1.201 2.628 -1.252 1.105 RESID 39 (F): -0.713 0.209 3.247 -0.285 -0.430 0.070 RESID 40 (L): 3.870 -0.353 4.375 3.940 0.329 1.044 RESID 41 (L): -0.725 -0.367 2.868 0.638 -0.993 0.315 RESID 42 (G): 0.644 ----- 0.181 -0.443 ----- 0.356 RESID 43 (T): -2.041 0.065 1.956 1.042 0.666 0.601 RESID 44 (T): -0.579 0.474 0.612 -0.425 2.181 -0.478 RESID 45 (G): 1.615 ----- 0.968 1.403 ----- 0.478 RESID 46 (N): -0.283 -0.117 -0.387 0.656 -0.798 0.218 RESID 47 (G): -0.278 ----- 0.753 1.441 ----- 0.830 RESID 48 (L): 3.738 -0.523 2.218 4.003 -1.821 0.689 RESID 49 (V): 3.398 0.268 -0.585 0.514 1.797 -0.592 RESID 50 (L): -1.355 -0.193 ----- 0.147 -0.143 -0.643 RESID 51 (W): -1.072 0.328 -0.336 0.110 0.620 0.325 RESID 52 (T): 0.422 -0.493 0.892 1.796 0.989 0.346 RESID 53 (V): 0.960 -0.556 1.961 3.494 -1.345 -0.391 RESID 54 (F): 0.761 -0.256 ----- 2.266 -1.654 0.568 RESID 55 (R): -3.422 -0.424 ----- -0.631 -0.874 -0.006 RESID 56 (K): -1.683 0.154 ----- -1.521 0.644 -0.774 RESID 57 (K): 0.014 0.052 -0.509 -0.294 0.967 -0.157 RESID 58 (G): 0.328 ----- -1.489 1.167 ----- 0.966 RESID 59 (H): -0.417 0.540 -0.560 -1.980 -0.032 0.062 RESID 60 (H): 2.065 0.063 -0.383 -0.319 -2.503 0.509 RESID 61 (H): -0.225 0.540 0.728 -0.968 0.018 0.449 RESID 62 (H): -0.612 -0.097 -2.071 -0.881 -0.082 0.297 RESID 63 (H): 2.690 -0.203 -0.952 0.917 1.192 -0.128 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 61 Average Difference: -0.747 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 65 Average Difference: 0.043 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.411 ppm Count: 56 Average Difference: -0.652 +/- 1.263 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 62 Average Difference: -0.494 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 54 Average Difference: 0.210 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 61 Average Difference: -0.106 +/- 0.462 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 119.058 4.487 RESID 2 (E): HA 4.386 4.386 4.558 -0.172 RESID 2 (E): C 175.742 175.742 174.774 0.968 RESID 2 (E): CA 56.363 56.363 56.305 0.058 RESID 2 (E): CB 29.755 29.755 29.488 0.268 RESID 2 (E): H 8.765 8.765 8.451 0.314 RESID 3 (E): N 122.227 122.227 122.244 -0.017 RESID 3 (E): HA 4.333 4.333 4.300 0.033 RESID 3 (E): C 176.636 176.636 176.432 0.204 RESID 3 (E): CA 56.488 56.488 56.358 0.130 RESID 3 (E): CB 29.757 29.757 28.761 0.997 RESID 3 (E): H 8.550 8.550 8.684 -0.134 RESID 4 (G): N 110.108 110.108 110.599 -0.491 RESID 4 (G): C 174.548 174.548 174.982 -0.434 RESID 4 (G): CA 45.475 45.475 44.970 0.505 RESID 4 (G): H 8.453 8.453 8.411 0.042 RESID 5 (G): N 108.466 108.466 105.176 3.290 RESID 5 (G): C 173.790 173.790 173.135 0.655 RESID 5 (G): CA 45.364 45.364 45.932 -0.568 RESID 5 (G): H 8.168 8.168 8.476 -0.308 RESID 6 (D): N 119.764 119.764 118.994 0.770 RESID 6 (D): HA 4.583 4.583 4.590 -0.007 RESID 6 (D): C 175.811 175.811 174.337 1.474 RESID 6 (D): CA 53.992 53.992 54.211 -0.219 RESID 6 (D): CB 40.257 40.257 40.987 -0.730 RESID 6 (D): H 8.187 8.187 7.990 0.197 RESID 7 (F): N 119.941 119.941 120.187 -0.246 RESID 7 (F): HA 4.566 4.566 4.699 -0.133 RESID 7 (F): C 175.636 175.636 174.223 1.413 RESID 7 (F): CA 58.071 58.071 57.776 0.295 RESID 7 (F): CB 39.319 39.319 40.445 -1.126 RESID 7 (F): H 8.103 8.103 7.964 0.139 RESID 8 (D): N 120.418 120.418 121.516 -1.098 RESID 8 (D): HA 4.537 4.537 4.742 -0.205 RESID 8 (D): C 175.548 175.548 175.052 0.496 RESID 8 (D): CA 54.373 54.373 54.084 0.289 RESID 8 (D): CB 40.386 40.386 41.276 -0.889 RESID 8 (D): H 8.177 8.177 8.255 -0.078 RESID 9 (N): N 118.260 118.260 119.166 -0.906 RESID 9 (N): HA 4.587 4.587 4.731 -0.144 RESID 9 (N): C 174.782 174.782 174.528 0.254 RESID 9 (N): CA 53.397 53.397 52.350 1.046 RESID 9 (N): CB 38.762 38.762 38.588 0.174 RESID 9 (N): H 8.057 8.057 7.933 0.124 RESID 10 (Y): N 120.145 120.145 118.659 1.486 RESID 10 (Y): HA 4.439 4.439 3.845 0.594 RESID 10 (Y): C 175.520 175.520 174.700 0.820 RESID 10 (Y): CA 58.369 58.369 59.053 -0.685 RESID 10 (Y): CB 38.749 38.749 36.788 1.961 RESID 10 (Y): H 7.951 7.951 8.473 -0.522 RESID 11 (Y): N 121.223 121.223 114.569 6.654 RESID 11 (Y): HA 4.499 4.499 4.135 0.364 RESID 11 (Y): C 175.974 175.974 175.887 0.087 RESID 11 (Y): CA 58.073 58.073 58.240 -0.167 RESID 11 (Y): CB 38.671 38.671 34.889 3.782 RESID 11 (Y): H 7.971 7.971 7.580 0.391 RESID 12 (G): N 109.861 109.861 105.538 4.323 RESID 12 (G): C 173.775 173.775 174.219 -0.444 RESID 12 (G): CA 45.380 45.380 45.879 -0.499 RESID 12 (G): H 7.769 7.769 8.386 -0.617 RESID 13 (A): N 123.378 123.378 120.480 2.898 RESID 13 (A): HA 4.302 4.302 4.426 -0.124 RESID 13 (A): C 177.509 177.509 174.961 2.548 RESID 13 (A): CA 52.627 52.627 52.123 0.504 RESID 13 (A): CB 19.444 19.444 20.381 -0.937 RESID 13 (A): H 7.975 7.975 8.073 -0.098 RESID 14 (D): N 118.494 118.494 121.153 -2.659 RESID 14 (D): HA 4.634 4.634 4.654 -0.020 RESID 14 (D): C 175.747 175.747 174.994 0.753 RESID 14 (D): CA 54.002 54.002 54.457 -0.455 RESID 14 (D): CB 40.162 40.162 41.603 -1.441 RESID 14 (D): H 8.307 8.307 8.705 -0.398 RESID 15 (N): N 118.834 118.834 113.206 5.628 RESID 15 (N): HA 4.662 4.662 4.930 -0.268 RESID 15 (N): C 175.258 175.258 175.516 -0.258 RESID 15 (N): CA 53.515 53.515 53.530 -0.015 RESID 15 (N): CB 38.757 38.757 38.893 -0.136 RESID 15 (N): H 8.221 8.221 8.432 -0.211 RESID 16 (Q): N 120.413 120.413 117.181 3.232 RESID 16 (Q): HA 4.355 4.355 4.270 0.085 RESID 16 (Q): C 176.096 176.096 175.048 1.048 RESID 16 (Q): CA 56.240 56.240 56.309 -0.069 RESID 16 (Q): CB 29.370 29.370 28.262 1.108 RESID 16 (Q): H 8.295 8.295 7.960 0.335 RESID 17 (S): N 116.692 116.692 115.097 1.595 RESID 17 (S): HA 4.428 4.428 4.369 0.059 RESID 17 (S): C 174.523 174.523 173.537 0.986 RESID 17 (S): CA 58.683 58.683 58.749 -0.066 RESID 17 (S): CB 63.794 63.794 64.063 -0.269 RESID 17 (S): H 8.267 8.267 7.862 0.405 RESID 18 (E): N 122.142 122.142 119.700 2.442 RESID 18 (E): HA 4.363 4.363 4.056 0.307 RESID 18 (E): C 175.937 175.937 175.657 0.280 RESID 18 (E): CA 56.305 56.305 57.057 -0.752 RESID 18 (E): CB 29.506 29.506 29.113 0.393 RESID 18 (E): H 8.330 8.330 8.345 -0.015 RESID 19 (C): N 120.077 120.077 123.756 -3.679 RESID 19 (C): HA 4.432 4.432 4.137 0.295 RESID 19 (C): C 174.442 174.442 174.942 -0.500 RESID 19 (C): CA 58.613 58.613 58.261 0.352 RESID 19 (C): CB 27.999 27.999 28.160 -0.161 RESID 19 (C): H 8.276 8.276 8.589 -0.313 RESID 20 (E): N 123.369 123.369 118.929 4.440 RESID 20 (E): HA 4.303 4.303 4.016 0.287 RESID 20 (E): C 175.858 175.858 175.377 0.481 RESID 20 (E): CA 56.457 56.457 57.832 -1.375 RESID 20 (E): CB 29.150 29.150 29.215 -0.065 RESID 20 (E): H 8.400 8.400 8.583 -0.183 RESID 21 (Y): N 119.980 119.980 116.195 3.785 RESID 21 (Y): HA 4.544 4.544 4.095 0.449 RESID 21 (Y): C 175.669 175.669 174.099 1.570 RESID 21 (Y): CA 58.103 58.103 58.749 -0.646 RESID 21 (Y): CB 38.677 38.677 36.890 1.787 RESID 21 (Y): H 7.991 7.991 7.982 0.009 RESID 22 (T): N 113.984 113.984 107.605 6.379 RESID 22 (T): HA 4.164 4.164 4.072 0.092 RESID 22 (T): C 174.259 174.259 173.127 1.132 RESID 22 (T): CA 62.381 62.381 63.648 -1.267 RESID 22 (T): CB 69.551 69.551 67.923 1.628 RESID 22 (T): H 7.821 7.821 8.364 -0.543 RESID 23 (D): N 121.930 121.930 119.198 2.732 RESID 23 (D): HA 4.671 4.671 4.995 -0.324 RESID 23 (D): C 176.164 176.164 176.958 -0.794 RESID 23 (D): CA 53.681 53.681 54.217 -0.536 RESID 23 (D): CB 39.606 39.606 42.748 -3.142 RESID 23 (D): H 8.106 8.106 8.087 0.019 RESID 24 (W): N 121.947 121.947 120.620 1.327 RESID 24 (W): HA 4.482 4.482 4.833 -0.351 RESID 24 (W): C 176.496 176.496 174.850 1.646 RESID 24 (W): CA 58.238 58.238 57.380 0.858 RESID 24 (W): CB 29.189 29.189 29.333 -0.144 RESID 24 (W): H 7.991 7.991 7.596 0.395 RESID 25 (K): N 119.673 119.673 114.768 4.905 RESID 25 (K): HA 3.989 3.989 4.246 -0.257 RESID 25 (K): C 176.770 176.770 175.426 1.344 RESID 25 (K): CA 57.467 57.467 55.260 2.207 RESID 25 (K): CB 31.953 31.953 32.017 -0.064 RESID 25 (K): H 7.588 7.588 7.369 0.219 RESID 26 (S): N 114.157 114.157 113.763 0.394 RESID 26 (S): HA 4.462 4.462 4.513 -0.051 RESID 26 (S): C 175.126 175.126 174.633 0.493 RESID 26 (S): CA 58.673 58.673 58.483 0.190 RESID 26 (S): CB 63.801 63.801 64.032 -0.231 RESID 26 (S): H 7.823 7.823 7.412 0.411 RESID 27 (S): N 117.353 117.353 118.520 -1.167 RESID 27 (S): HA 4.288 4.288 4.208 0.080 RESID 27 (S): C 175.598 175.598 175.497 0.101 RESID 27 (S): CA 60.216 60.216 60.273 -0.057 RESID 27 (S): CB 63.684 63.684 61.704 1.980 RESID 27 (S): H 8.178 8.178 8.484 -0.306 RESID 28 (G): N 110.249 110.249 109.213 1.036 RESID 28 (G): C 174.667 174.667 173.581 1.086 RESID 28 (G): CA 46.276 46.276 44.752 1.524 RESID 28 (G): H 8.359 8.359 8.389 -0.030 RESID 29 (A): N 121.959 121.959 121.936 0.023 RESID 29 (A): HA 4.328 4.328 3.919 0.409 RESID 29 (A): C 177.873 177.873 176.327 1.546 RESID 29 (A): CA 53.261 53.261 52.984 0.277 RESID 29 (A): CB 19.637 19.637 17.483 2.154 RESID 29 (A): H 7.931 7.931 8.004 -0.073 RESID 30 (L): N 117.460 117.460 113.943 3.517 RESID 30 (L): HA 4.208 4.208 4.542 -0.334 RESID 30 (L): CA 57.392 57.392 56.114 1.278 RESID 30 (L): CB 42.605 42.605 42.599 0.006 RESID 30 (L): H 7.924 7.924 7.954 -0.030 RESID 31 (I): N 117.379 117.379 121.366 -3.987 RESID 31 (I): HA 3.923 3.923 4.279 -0.356 RESID 31 (I): CA 66.011 66.011 63.723 2.288 RESID 31 (I): CB 35.223 35.223 36.370 -1.147 RESID 31 (I): H 8.100 8.100 8.381 -0.281 RESID 32 (P): HA 4.318 4.318 4.474 -0.156 RESID 32 (P): C 178.706 178.706 175.712 2.994 RESID 32 (P): CA 66.031 66.031 62.958 3.073 RESID 32 (P): CB 31.267 31.267 30.259 1.008 RESID 33 (A): N 119.040 119.040 121.136 -2.096 RESID 33 (A): HA 4.195 4.195 4.474 -0.279 RESID 33 (A): C 179.052 179.052 177.139 1.913 RESID 33 (A): CA 55.393 55.393 52.550 2.843 RESID 33 (A): CB 18.531 18.531 20.374 -1.843 RESID 33 (A): H 7.462 7.462 8.001 -0.539 RESID 34 (I): N 118.037 118.037 113.241 4.796 RESID 34 (I): HA 3.722 3.722 4.275 -0.553 RESID 34 (I): C 177.827 177.827 176.649 1.178 RESID 34 (I): CA 65.023 65.023 62.156 2.867 RESID 34 (I): CB 37.341 37.341 39.578 -2.237 RESID 34 (I): H 8.176 8.176 7.416 0.760 RESID 35 (Y): N 118.783 118.783 119.985 -1.202 RESID 35 (Y): HA 4.145 4.145 4.560 -0.415 RESID 35 (Y): C 178.062 178.062 175.898 2.164 RESID 35 (Y): CA 61.548 61.548 60.047 1.501 RESID 35 (Y): CB 37.742 37.742 37.737 0.005 RESID 35 (Y): H 8.306 8.306 7.892 0.414 RESID 36 (M): N 118.068 118.068 116.735 1.333 RESID 36 (M): HA 4.317 4.317 4.692 -0.375 RESID 36 (M): C 178.183 178.183 176.586 1.597 RESID 36 (M): CA 58.533 58.533 56.292 2.241 RESID 36 (M): CB 32.288 32.288 32.820 -0.532 RESID 36 (M): H 8.090 8.090 7.744 0.346 RESID 37 (L): N 120.316 120.316 119.921 0.395 RESID 37 (L): HA 4.115 4.115 4.120 -0.005 RESID 37 (L): C 178.353 178.353 177.387 0.966 RESID 37 (L): CA 58.330 58.330 56.261 2.069 RESID 37 (L): CB 41.914 41.914 41.272 0.642 RESID 37 (L): H 8.106 8.106 8.262 -0.156 RESID 38 (V): N 118.385 118.385 113.871 4.514 RESID 38 (V): HA 3.529 3.529 4.006 -0.477 RESID 38 (V): C 178.216 178.216 177.216 1.000 RESID 38 (V): CA 67.042 67.042 63.112 3.929 RESID 38 (V): CB 31.625 31.625 32.689 -1.064 RESID 38 (V): H 8.305 8.305 7.179 1.126 RESID 39 (F): N 120.216 120.216 121.720 -1.504 RESID 39 (F): HA 4.261 4.261 4.229 0.032 RESID 39 (F): C 178.597 178.597 176.836 1.761 RESID 39 (F): CA 61.320 61.320 62.867 -1.547 RESID 39 (F): CB 38.889 38.889 39.621 -0.732 RESID 39 (F): H 8.196 8.196 8.091 0.105 RESID 40 (L): N 120.772 120.772 118.696 2.076 RESID 40 (L): HA 4.050 4.050 4.416 -0.366 RESID 40 (L): C 179.666 179.666 175.717 3.949 RESID 40 (L): CA 57.906 57.906 54.656 3.250 RESID 40 (L): CB 42.340 42.340 40.852 1.488 RESID 40 (L): H 8.452 8.452 8.272 0.180 RESID 41 (L): N 119.185 119.185 121.122 -1.937 RESID 41 (L): HA 4.099 4.099 4.598 -0.499 RESID 41 (L): C 178.878 178.878 176.431 2.447 RESID 41 (L): CA 57.386 57.386 55.841 1.545 RESID 41 (L): CB 41.855 41.855 43.523 -1.668 RESID 41 (L): H 8.435 8.435 7.577 0.858 RESID 42 (G): N 105.718 105.718 107.217 -1.499 RESID 42 (G): C 174.908 174.908 174.630 0.278 RESID 42 (G): CA 46.642 46.642 47.196 -0.554 RESID 42 (G): H 8.208 8.208 8.057 0.151 RESID 43 (T): N 111.959 111.959 113.446 -1.487 RESID 43 (T): HA 4.348 4.348 4.343 0.005 RESID 43 (T): C 175.665 175.665 174.365 1.300 RESID 43 (T): CA 63.097 63.097 61.738 1.359 RESID 43 (T): CB 69.867 69.867 69.637 0.230 RESID 43 (T): H 7.789 7.789 7.513 0.276 RESID 44 (T): N 113.271 113.271 118.604 -5.333 RESID 44 (T): HA 4.308 4.308 4.030 0.278 RESID 44 (T): C 175.754 175.754 175.798 -0.044 RESID 44 (T): CA 63.194 63.194 63.856 -0.662 RESID 44 (T): CB 70.171 70.171 68.058 2.113 RESID 44 (T): H 7.833 7.833 8.711 -0.878 RESID 45 (G): N 109.879 109.879 108.549 1.330 RESID 45 (G): C 175.221 175.221 175.736 -0.515 RESID 45 (G): CA 46.539 46.539 46.095 0.444 RESID 45 (G): H 8.259 8.259 7.895 0.364 RESID 46 (N): N 117.998 117.998 121.089 -3.091 RESID 46 (N): HA 4.612 4.612 4.528 0.084 RESID 46 (N): C 176.215 176.215 176.713 -0.498 RESID 46 (N): CA 54.840 54.840 55.426 -0.586 RESID 46 (N): CB 38.566 38.566 38.328 0.238 RESID 46 (N): H 8.235 8.235 8.918 -0.683 RESID 47 (G): N 106.990 106.990 106.379 0.611 RESID 47 (G): C 174.659 174.659 174.467 0.192 RESID 47 (G): CA 46.979 46.979 45.824 1.155 RESID 47 (G): H 8.425 8.425 7.949 0.476 RESID 48 (L): N 120.699 120.699 115.326 5.373 RESID 48 (L): HA 4.300 4.300 5.092 -0.792 RESID 48 (L): C 179.482 179.482 175.810 3.672 RESID 48 (L): CA 57.445 57.445 55.459 1.986 RESID 48 (L): CB 41.566 41.566 43.459 -1.893 RESID 48 (L): H 7.956 7.956 7.952 0.004 RESID 49 (V): N 120.101 120.101 118.586 1.515 RESID 49 (V): HA 3.879 3.879 4.299 -0.420 RESID 49 (V): C 177.535 177.535 175.770 1.765 RESID 49 (V): CA 65.862 65.862 63.556 2.306 RESID 49 (V): CB 31.779 31.779 33.745 -1.966 RESID 49 (V): H 7.919 7.919 8.040 -0.121 RESID 50 (L): N 119.268 119.268 120.560 -1.292 RESID 50 (L): HA 4.043 4.043 4.617 -0.574 RESID 50 (L): CA 57.845 57.845 57.387 0.458 RESID 50 (L): CB 41.877 41.877 43.689 -1.812 RESID 50 (L): H 7.731 7.731 7.802 -0.071 RESID 51 (W): N 118.033 118.033 121.383 -3.350 RESID 51 (W): HA 4.592 4.592 4.566 0.026 RESID 51 (W): C 177.302 177.302 175.977 1.325 RESID 51 (W): CA 59.789 59.789 60.140 -0.351 RESID 51 (W): CB 30.207 30.207 28.965 1.242 RESID 51 (W): H 8.070 8.070 7.738 0.332 RESID 52 (T): N 113.014 113.014 112.975 0.039 RESID 52 (T): HA 3.746 3.746 3.884 -0.138 RESID 52 (T): C 176.361 176.361 176.214 0.147 RESID 52 (T): CA 66.443 66.443 62.795 3.648 RESID 52 (T): CB 69.017 69.017 68.961 0.056 RESID 52 (T): H 8.101 8.101 7.549 0.552 RESID 53 (V): N 120.231 120.231 122.572 -2.341 RESID 53 (V): HA 3.678 3.678 3.814 -0.136 RESID 53 (V): C 177.482 177.482 176.968 0.514 RESID 53 (V): CA 66.158 66.158 65.743 0.415 RESID 53 (V): CB 31.767 31.767 31.847 -0.080 RESID 53 (V): H 7.905 7.905 8.173 -0.268 RESID 54 (F): N 118.609 118.609 114.844 3.765 RESID 54 (F): HA 4.233 4.233 4.740 -0.507 RESID 54 (F): CA 60.666 60.666 57.037 3.629 RESID 54 (F): CB 39.258 39.258 38.648 0.610 RESID 54 (F): H 8.025 8.025 7.745 0.280 RESID 55 (R): N 117.305 117.305 119.843 -2.538 RESID 55 (R): HA 3.808 3.808 3.842 -0.034 RESID 55 (R): CA 57.710 57.710 56.597 1.113 RESID 55 (R): CB 29.663 29.663 31.841 -2.178 RESID 55 (R): H 8.025 8.025 7.529 0.496 RESID 56 (K): N 118.321 118.321 119.018 -0.697 RESID 56 (K): HA 4.170 4.170 4.080 0.090 RESID 56 (K): CA 57.440 57.440 58.602 -1.162 RESID 56 (K): CB 32.929 32.929 32.054 0.875 RESID 56 (K): H 7.717 7.717 8.293 -0.576 RESID 57 (K): N 118.349 118.349 116.910 1.439 RESID 57 (K): HA 4.289 4.289 4.079 0.210 RESID 57 (K): C 176.891 176.891 176.851 0.040 RESID 57 (K): CA 56.373 56.373 57.354 -0.981 RESID 57 (K): CB 32.864 32.864 31.351 1.513 RESID 57 (K): H 7.872 7.872 7.775 0.097 RESID 58 (G): N 107.442 107.442 105.410 2.032 RESID 58 (G): C 173.263 173.263 174.299 -1.036 RESID 58 (G): CA 45.557 45.557 45.359 0.197 RESID 58 (G): H 8.060 8.060 7.770 0.290 RESID 59 (H): N 116.928 116.928 119.684 -2.756 RESID 59 (H): HA 4.668 4.668 4.055 0.613 RESID 59 (H): C 173.935 173.935 174.729 -0.794 RESID 59 (H): CA 55.085 55.085 58.791 -3.706 RESID 59 (H): CB 29.223 29.223 29.290 -0.066 RESID 59 (H): H 8.076 8.076 8.873 -0.797 RESID 60 (H): N 119.187 119.187 116.758 2.429 RESID 60 (H): HA 4.671 4.671 4.855 -0.184 RESID 60 (H): C 173.926 173.926 173.895 0.031 RESID 60 (H): CA 55.429 55.429 56.098 -0.669 RESID 60 (H): CB 29.157 29.157 32.122 -2.965 RESID 60 (H): H 8.547 8.547 8.570 -0.023 RESID 61 (H): N 120.017 120.017 119.201 0.816 RESID 61 (H): HA 4.667 4.667 4.311 0.356 RESID 61 (H): C 173.994 173.994 174.055 -0.061 RESID 61 (H): CA 55.433 55.433 56.087 -0.654 RESID 61 (H): CB 29.201 29.201 31.173 -1.972 RESID 61 (H): H 8.662 8.662 7.749 0.913 RESID 62 (H): N 120.463 120.463 125.611 -5.148 RESID 62 (H): HA 4.657 4.657 4.172 0.485 RESID 62 (H): C 173.939 173.939 174.307 -0.368 RESID 62 (H): CA 55.376 55.376 58.822 -3.446 RESID 62 (H): CB 29.291 29.291 30.103 -0.812 RESID 62 (H): H 8.729 8.729 8.647 0.082 RESID 63 (H): N 120.370 120.370 115.227 5.143 RESID 63 (H): HA 4.658 4.658 4.704 -0.046 RESID 63 (H): C 173.564 173.564 174.222 -0.658 RESID 63 (H): CA 55.608 55.608 54.584 1.024 RESID 63 (H): CB 29.365 29.365 32.334 -2.970 RESID 63 (H): H 8.619 8.619 7.695 0.924 N HA C CA CB H RESID 3 (E): -0.017 0.033 0.204 0.130 0.997 -0.134 RESID 4 (G): -0.491 ----- -0.434 0.505 ----- 0.042 RESID 5 (G): 3.290 ----- 0.655 -0.568 ----- -0.308 RESID 6 (D): 0.770 -0.007 1.474 -0.219 -0.730 0.197 RESID 7 (F): -0.246 -0.133 1.413 0.295 -1.126 0.139 RESID 8 (D): -1.098 -0.205 0.496 0.289 -0.889 -0.078 RESID 9 (N): -0.906 -0.144 0.254 1.046 0.174 0.124 RESID 10 (Y): 1.486 0.594 0.820 -0.685 1.961 -0.522 RESID 11 (Y): 6.654 0.364 0.087 -0.167 3.782 0.391 RESID 12 (G): 4.323 ----- -0.444 -0.499 ----- -0.617 RESID 13 (A): 2.898 -0.124 2.548 0.504 -0.937 -0.098 RESID 14 (D): -2.659 -0.020 0.753 -0.455 -1.441 -0.398 RESID 15 (N): 5.628 -0.268 -0.258 -0.015 -0.136 -0.211 RESID 16 (Q): 3.232 0.085 1.048 -0.069 1.108 0.335 RESID 17 (S): 1.595 0.059 0.986 -0.066 -0.269 0.405 RESID 18 (E): 2.442 0.307 0.280 -0.752 0.393 -0.015 RESID 19 (C): -3.679 0.295 -0.500 0.352 -0.161 -0.313 RESID 20 (E): 4.440 0.287 0.481 -1.375 -0.065 -0.183 RESID 21 (Y): 3.785 0.449 1.570 -0.646 1.787 0.009 RESID 22 (T): 6.379 0.092 1.132 -1.267 1.628 -0.543 RESID 23 (D): 2.732 -0.324 -0.794 -0.536 -3.142 0.019 RESID 24 (W): 1.327 -0.351 1.646 0.858 -0.144 0.395 RESID 25 (K): 4.905 -0.257 1.344 2.207 -0.064 0.219 RESID 26 (S): 0.394 -0.051 0.493 0.190 -0.231 0.411 RESID 27 (S): -1.167 0.080 0.101 -0.057 1.980 -0.306 RESID 28 (G): 1.036 ----- 1.086 1.524 ----- -0.030 RESID 29 (A): 0.023 0.409 1.546 0.277 2.154 -0.073 RESID 30 (L): 3.517 -0.334 ----- 1.278 0.006 -0.030 RESID 31 (I): -3.987 -0.356 ----- 2.288 -1.147 -0.281 RESID 32 (P): ----- -0.156 2.994 3.073 1.008 ----- RESID 33 (A): -2.096 -0.279 1.913 2.843 -1.843 -0.539 RESID 34 (I): 4.796 -0.553 1.178 2.867 -2.237 0.760 RESID 35 (Y): -1.202 -0.415 2.164 1.501 0.005 0.414 RESID 36 (M): 1.333 -0.375 1.597 2.241 -0.532 0.346 RESID 37 (L): 0.395 -0.005 0.966 2.069 0.642 -0.156 RESID 38 (V): 4.514 -0.477 1.000 3.929 -1.064 1.126 RESID 39 (F): -1.504 0.032 1.761 -1.547 -0.732 0.105 RESID 40 (L): 2.076 -0.366 3.949 3.250 1.488 0.180 RESID 41 (L): -1.937 -0.499 2.447 1.545 -1.668 0.858 RESID 42 (G): -1.499 ----- 0.278 -0.554 ----- 0.151 RESID 43 (T): -1.487 0.005 1.300 1.359 0.230 0.276 RESID 44 (T): -5.333 0.278 -0.044 -0.662 2.113 -0.878 RESID 45 (G): 1.330 ----- -0.515 0.444 ----- 0.364 RESID 46 (N): -3.091 0.084 -0.498 -0.586 0.238 -0.683 RESID 47 (G): 0.611 ----- 0.192 1.155 ----- 0.476 RESID 48 (L): 5.373 -0.792 3.672 1.986 -1.893 0.004 RESID 49 (V): 1.515 -0.420 1.765 2.306 -1.966 -0.121 RESID 50 (L): -1.292 -0.574 ----- 0.458 -1.812 -0.071 RESID 51 (W): -3.350 0.026 1.325 -0.351 1.242 0.332 RESID 52 (T): 0.039 -0.138 0.147 3.648 0.056 0.552 RESID 53 (V): -2.341 -0.136 0.514 0.415 -0.080 -0.268 RESID 54 (F): 3.765 -0.507 ----- 3.629 0.610 0.280 RESID 55 (R): -2.538 -0.034 ----- 1.113 -2.178 0.496 RESID 56 (K): -0.697 0.090 ----- -1.162 0.875 -0.576 RESID 57 (K): 1.439 0.210 0.040 -0.981 1.513 0.097 RESID 58 (G): 2.032 ----- -1.036 0.197 ----- 0.290 RESID 59 (H): -2.756 0.613 -0.794 -3.706 -0.066 -0.797 RESID 60 (H): 2.429 -0.184 0.031 -0.669 -2.965 -0.023 RESID 61 (H): 0.816 0.356 -0.061 -0.654 -1.972 0.913 RESID 62 (H): -5.148 0.485 -0.368 -3.446 -0.812 0.082 RESID 63 (H): 5.143 -0.046 -0.658 1.024 -2.970 0.924 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 61 Average Difference: -0.859 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 65 Average Difference: 0.052 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 56 Average Difference: -0.790 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.621 ppm Count: 62 Average Difference: -0.503 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 54 Average Difference: 0.167 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 61 Average Difference: -0.062 +/- 0.425 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 123.415 0.130 RESID 2 (E): HA 4.386 4.386 4.175 0.211 RESID 2 (E): C 175.742 175.742 176.908 -1.166 RESID 2 (E): CA 56.363 56.363 56.445 -0.082 RESID 2 (E): CB 29.755 29.755 30.115 -0.360 RESID 2 (E): H 8.765 8.765 8.524 0.241 RESID 3 (E): N 122.227 122.227 121.426 0.801 RESID 3 (E): HA 4.333 4.333 4.152 0.181 RESID 3 (E): C 176.636 176.636 176.845 -0.209 RESID 3 (E): CA 56.488 56.488 56.871 -0.383 RESID 3 (E): CB 29.757 29.757 29.866 -0.109 RESID 3 (E): H 8.550 8.550 8.597 -0.047 RESID 4 (G): N 110.108 110.108 108.253 1.855 RESID 4 (G): C 174.548 174.548 173.911 0.637 RESID 4 (G): CA 45.475 45.475 44.603 0.872 RESID 4 (G): H 8.453 8.453 8.091 0.362 RESID 5 (G): N 108.466 108.466 108.191 0.275 RESID 5 (G): C 173.790 173.790 174.662 -0.872 RESID 5 (G): CA 45.364 45.364 44.920 0.444 RESID 5 (G): H 8.168 8.168 7.837 0.331 RESID 6 (D): N 119.764 119.764 121.950 -2.186 RESID 6 (D): HA 4.583 4.583 4.401 0.182 RESID 6 (D): C 175.811 175.811 175.305 0.506 RESID 6 (D): CA 53.992 53.992 55.434 -1.442 RESID 6 (D): CB 40.257 40.257 40.270 -0.013 RESID 6 (D): H 8.187 8.187 8.943 -0.756 RESID 7 (F): N 119.941 119.941 117.484 2.457 RESID 7 (F): HA 4.566 4.566 4.734 -0.168 RESID 7 (F): C 175.636 175.636 173.098 2.538 RESID 7 (F): CA 58.071 58.071 58.459 -0.388 RESID 7 (F): CB 39.319 39.319 39.887 -0.568 RESID 7 (F): H 8.103 8.103 7.589 0.514 RESID 8 (D): N 120.418 120.418 121.808 -1.390 RESID 8 (D): HA 4.537 4.537 4.657 -0.120 RESID 8 (D): C 175.548 175.548 175.506 0.042 RESID 8 (D): CA 54.373 54.373 53.486 0.887 RESID 8 (D): CB 40.386 40.386 40.825 -0.439 RESID 8 (D): H 8.177 8.177 8.077 0.100 RESID 9 (N): N 118.260 118.260 116.228 2.032 RESID 9 (N): HA 4.587 4.587 4.188 0.399 RESID 9 (N): C 174.782 174.782 174.459 0.323 RESID 9 (N): CA 53.397 53.397 55.168 -1.771 RESID 9 (N): CB 38.762 38.762 36.776 1.986 RESID 9 (N): H 8.057 8.057 8.332 -0.275 RESID 10 (Y): N 120.145 120.145 115.772 4.373 RESID 10 (Y): HA 4.439 4.439 4.065 0.374 RESID 10 (Y): C 175.520 175.520 175.033 0.487 RESID 10 (Y): CA 58.369 58.369 57.892 0.477 RESID 10 (Y): CB 38.749 38.749 37.935 0.814 RESID 10 (Y): H 7.951 7.951 7.612 0.339 RESID 11 (Y): N 121.223 121.223 114.365 6.858 RESID 11 (Y): HA 4.499 4.499 4.331 0.168 RESID 11 (Y): C 175.974 175.974 175.282 0.692 RESID 11 (Y): CA 58.073 58.073 57.867 0.206 RESID 11 (Y): CB 38.671 38.671 35.460 3.211 RESID 11 (Y): H 7.971 7.971 7.897 0.074 RESID 12 (G): N 109.861 109.861 106.304 3.557 RESID 12 (G): C 173.775 173.775 173.208 0.567 RESID 12 (G): CA 45.380 45.380 44.806 0.574 RESID 12 (G): H 7.769 7.769 7.874 -0.105 RESID 13 (A): N 123.378 123.378 123.544 -0.166 RESID 13 (A): HA 4.302 4.302 4.318 -0.016 RESID 13 (A): C 177.509 177.509 175.595 1.914 RESID 13 (A): CA 52.627 52.627 52.187 0.440 RESID 13 (A): CB 19.444 19.444 19.859 -0.415 RESID 13 (A): H 7.975 7.975 7.619 0.356 RESID 14 (D): N 118.494 118.494 118.024 0.470 RESID 14 (D): HA 4.634 4.634 4.285 0.349 RESID 14 (D): C 175.747 175.747 174.971 0.776 RESID 14 (D): CA 54.002 54.002 55.075 -1.073 RESID 14 (D): CB 40.162 40.162 40.227 -0.065 RESID 14 (D): H 8.307 8.307 8.509 -0.202 RESID 15 (N): N 118.834 118.834 114.946 3.888 RESID 15 (N): HA 4.662 4.662 4.379 0.283 RESID 15 (N): C 175.258 175.258 174.795 0.463 RESID 15 (N): CA 53.515 53.515 54.010 -0.495 RESID 15 (N): CB 38.757 38.757 38.358 0.399 RESID 15 (N): H 8.221 8.221 8.222 -0.001 RESID 16 (Q): N 120.413 120.413 122.758 -2.345 RESID 16 (Q): HA 4.355 4.355 4.225 0.130 RESID 16 (Q): C 176.096 176.096 176.062 0.034 RESID 16 (Q): CA 56.240 56.240 57.282 -1.042 RESID 16 (Q): CB 29.370 29.370 29.154 0.216 RESID 16 (Q): H 8.295 8.295 8.687 -0.392 RESID 17 (S): N 116.692 116.692 112.071 4.621 RESID 17 (S): HA 4.428 4.428 4.381 0.047 RESID 17 (S): C 174.523 174.523 174.291 0.232 RESID 17 (S): CA 58.683 58.683 57.702 0.981 RESID 17 (S): CB 63.794 63.794 63.572 0.222 RESID 17 (S): H 8.267 8.267 8.084 0.183 RESID 18 (E): N 122.142 122.142 121.062 1.080 RESID 18 (E): HA 4.363 4.363 3.786 0.577 RESID 18 (E): C 175.937 175.937 176.074 -0.137 RESID 18 (E): CA 56.305 56.305 58.008 -1.703 RESID 18 (E): CB 29.506 29.506 28.992 0.514 RESID 18 (E): H 8.330 8.330 7.784 0.546 RESID 19 (C): N 120.077 120.077 115.519 4.558 RESID 19 (C): HA 4.432 4.432 4.180 0.252 RESID 19 (C): C 174.442 174.442 174.164 0.278 RESID 19 (C): CA 58.613 58.613 59.841 -1.228 RESID 19 (C): CB 27.999 27.999 27.342 0.657 RESID 19 (C): H 8.276 8.276 8.933 -0.657 RESID 20 (E): N 123.369 123.369 116.482 6.887 RESID 20 (E): HA 4.303 4.303 3.596 0.707 RESID 20 (E): C 175.858 175.858 177.059 -1.201 RESID 20 (E): CA 56.457 56.457 56.193 0.264 RESID 20 (E): CB 29.150 29.150 29.394 -0.244 RESID 20 (E): H 8.400 8.400 8.113 0.287 RESID 21 (Y): N 119.980 119.980 119.862 0.118 RESID 21 (Y): HA 4.544 4.544 4.285 0.259 RESID 21 (Y): C 175.669 175.669 176.600 -0.931 RESID 21 (Y): CA 58.103 58.103 61.335 -3.232 RESID 21 (Y): CB 38.677 38.677 38.988 -0.311 RESID 21 (Y): H 7.991 7.991 8.081 -0.090 RESID 22 (T): N 113.984 113.984 109.317 4.667 RESID 22 (T): HA 4.164 4.164 4.625 -0.461 RESID 22 (T): C 174.259 174.259 172.978 1.281 RESID 22 (T): CA 62.381 62.381 62.703 -0.321 RESID 22 (T): CB 69.551 69.551 69.052 0.500 RESID 22 (T): H 7.821 7.821 8.435 -0.614 RESID 23 (D): N 121.930 121.930 120.735 1.195 RESID 23 (D): HA 4.671 4.671 4.967 -0.296 RESID 23 (D): C 176.164 176.164 175.410 0.754 RESID 23 (D): CA 53.681 53.681 54.104 -0.423 RESID 23 (D): CB 39.606 39.606 42.522 -2.916 RESID 23 (D): H 8.106 8.106 8.709 -0.603 RESID 24 (W): N 121.947 121.947 117.879 4.068 RESID 24 (W): HA 4.482 4.482 4.847 -0.365 RESID 24 (W): C 176.496 176.496 174.969 1.527 RESID 24 (W): CA 58.238 58.238 56.471 1.767 RESID 24 (W): CB 29.189 29.189 29.340 -0.151 RESID 24 (W): H 7.991 7.991 8.243 -0.252 RESID 25 (K): N 119.673 119.673 115.436 4.237 RESID 25 (K): HA 3.989 3.989 4.210 -0.221 RESID 25 (K): C 176.770 176.770 175.292 1.478 RESID 25 (K): CA 57.467 57.467 56.065 1.402 RESID 25 (K): CB 31.953 31.953 31.527 0.426 RESID 25 (K): H 7.588 7.588 7.331 0.257 RESID 26 (S): N 114.157 114.157 114.990 -0.833 RESID 26 (S): HA 4.462 4.462 4.448 0.014 RESID 26 (S): C 175.126 175.126 174.342 0.784 RESID 26 (S): CA 58.673 58.673 58.105 0.569 RESID 26 (S): CB 63.801 63.801 63.835 -0.034 RESID 26 (S): H 7.823 7.823 7.639 0.184 RESID 27 (S): N 117.353 117.353 116.701 0.652 RESID 27 (S): HA 4.288 4.288 4.466 -0.178 RESID 27 (S): C 175.598 175.598 174.822 0.776 RESID 27 (S): CA 60.216 60.216 58.197 2.019 RESID 27 (S): CB 63.684 63.684 61.959 1.726 RESID 27 (S): H 8.178 8.178 8.469 -0.291 RESID 28 (G): N 110.249 110.249 108.482 1.767 RESID 28 (G): C 174.667 174.667 173.051 1.616 RESID 28 (G): CA 46.276 46.276 45.883 0.393 RESID 28 (G): H 8.359 8.359 7.630 0.729 RESID 29 (A): N 121.959 121.959 122.423 -0.464 RESID 29 (A): HA 4.328 4.328 4.540 -0.212 RESID 29 (A): C 177.873 177.873 176.729 1.144 RESID 29 (A): CA 53.261 53.261 53.228 0.033 RESID 29 (A): CB 19.637 19.637 20.379 -0.742 RESID 29 (A): H 7.931 7.931 7.901 0.030 RESID 30 (L): N 117.460 117.460 113.878 3.582 RESID 30 (L): HA 4.208 4.208 4.525 -0.317 RESID 30 (L): CA 57.392 57.392 55.545 1.847 RESID 30 (L): CB 42.605 42.605 42.525 0.080 RESID 30 (L): H 7.924 7.924 7.744 0.180 RESID 31 (I): N 117.379 117.379 122.910 -5.531 RESID 31 (I): HA 3.923 3.923 4.043 -0.120 RESID 31 (I): CA 66.011 66.011 63.539 2.472 RESID 31 (I): CB 35.223 35.223 36.134 -0.911 RESID 31 (I): H 8.100 8.100 8.283 -0.183 RESID 32 (P): HA 4.318 4.318 4.594 -0.276 RESID 32 (P): C 178.706 178.706 175.758 2.948 RESID 32 (P): CA 66.031 66.031 63.215 2.817 RESID 32 (P): CB 31.267 31.267 30.255 1.012 RESID 33 (A): N 119.040 119.040 121.298 -2.258 RESID 33 (A): HA 4.195 4.195 4.508 -0.313 RESID 33 (A): C 179.052 179.052 177.102 1.950 RESID 33 (A): CA 55.393 55.393 52.448 2.945 RESID 33 (A): CB 18.531 18.531 20.302 -1.771 RESID 33 (A): H 7.462 7.462 7.940 -0.478 RESID 34 (I): N 118.037 118.037 113.041 4.996 RESID 34 (I): HA 3.722 3.722 4.412 -0.690 RESID 34 (I): C 177.827 177.827 176.793 1.034 RESID 34 (I): CA 65.023 65.023 62.327 2.696 RESID 34 (I): CB 37.341 37.341 39.750 -2.409 RESID 34 (I): H 8.176 8.176 7.492 0.684 RESID 35 (Y): N 118.783 118.783 121.298 -2.515 RESID 35 (Y): HA 4.145 4.145 4.703 -0.558 RESID 35 (Y): C 178.062 178.062 176.240 1.822 RESID 35 (Y): CA 61.548 61.548 60.301 1.247 RESID 35 (Y): CB 37.742 37.742 37.918 -0.176 RESID 35 (Y): H 8.306 8.306 8.032 0.274 RESID 36 (M): N 118.068 118.068 116.421 1.647 RESID 36 (M): HA 4.317 4.317 4.632 -0.315 RESID 36 (M): C 178.183 178.183 177.496 0.687 RESID 36 (M): CA 58.533 58.533 56.394 2.139 RESID 36 (M): CB 32.288 32.288 32.749 -0.462 RESID 36 (M): H 8.090 8.090 8.098 -0.008 RESID 37 (L): N 120.316 120.316 119.531 0.785 RESID 37 (L): HA 4.115 4.115 4.159 -0.044 RESID 37 (L): C 178.353 178.353 176.746 1.607 RESID 37 (L): CA 58.330 58.330 56.612 1.718 RESID 37 (L): CB 41.914 41.914 40.892 1.022 RESID 37 (L): H 8.106 8.106 8.383 -0.277 RESID 38 (V): N 118.385 118.385 115.331 3.054 RESID 38 (V): HA 3.529 3.529 4.080 -0.551 RESID 38 (V): C 178.216 178.216 177.121 1.095 RESID 38 (V): CA 67.042 67.042 63.802 3.240 RESID 38 (V): CB 31.625 31.625 32.776 -1.151 RESID 38 (V): H 8.305 8.305 7.168 1.137 RESID 39 (F): N 120.216 120.216 122.383 -2.167 RESID 39 (F): HA 4.261 4.261 4.039 0.222 RESID 39 (F): C 178.597 178.597 175.913 2.684 RESID 39 (F): CA 61.320 61.320 63.185 -1.865 RESID 39 (F): CB 38.889 38.889 39.560 -0.672 RESID 39 (F): H 8.196 8.196 7.575 0.621 RESID 40 (L): N 120.772 120.772 116.854 3.918 RESID 40 (L): HA 4.050 4.050 4.431 -0.381 RESID 40 (L): C 179.666 179.666 175.968 3.698 RESID 40 (L): CA 57.906 57.906 54.466 3.440 RESID 40 (L): CB 42.340 42.340 41.208 1.132 RESID 40 (L): H 8.452 8.452 7.655 0.797 RESID 41 (L): N 119.185 119.185 119.964 -0.779 RESID 41 (L): HA 4.099 4.099 4.603 -0.504 RESID 41 (L): C 178.878 178.878 176.809 2.069 RESID 41 (L): CA 57.386 57.386 56.435 0.951 RESID 41 (L): CB 41.855 41.855 44.502 -2.647 RESID 41 (L): H 8.435 8.435 8.107 0.328 RESID 42 (G): N 105.718 105.718 108.128 -2.410 RESID 42 (G): C 174.908 174.908 174.285 0.623 RESID 42 (G): CA 46.642 46.642 46.572 0.070 RESID 42 (G): H 8.208 8.208 8.430 -0.222 RESID 43 (T): N 111.959 111.959 113.092 -1.133 RESID 43 (T): HA 4.348 4.348 4.252 0.096 RESID 43 (T): C 175.665 175.665 174.103 1.562 RESID 43 (T): CA 63.097 63.097 63.060 0.037 RESID 43 (T): CB 69.867 69.867 69.016 0.851 RESID 43 (T): H 7.789 7.789 7.268 0.521 RESID 44 (T): N 113.271 113.271 117.223 -3.952 RESID 44 (T): HA 4.308 4.308 3.949 0.359 RESID 44 (T): C 175.754 175.754 175.811 -0.057 RESID 44 (T): CA 63.194 63.194 63.984 -0.790 RESID 44 (T): CB 70.171 70.171 67.552 2.619 RESID 44 (T): H 7.833 7.833 8.206 -0.373 RESID 45 (G): N 109.879 109.879 109.904 -0.025 RESID 45 (G): C 175.221 175.221 174.112 1.109 RESID 45 (G): CA 46.539 46.539 45.588 0.951 RESID 45 (G): H 8.259 8.259 8.097 0.162 RESID 46 (N): N 117.998 117.998 116.621 1.377 RESID 46 (N): HA 4.612 4.612 4.901 -0.289 RESID 46 (N): C 176.215 176.215 176.481 -0.266 RESID 46 (N): CA 54.840 54.840 52.956 1.883 RESID 46 (N): CB 38.566 38.566 39.508 -0.942 RESID 46 (N): H 8.235 8.235 8.451 -0.216 RESID 47 (G): N 106.990 106.990 108.774 -1.784 RESID 47 (G): C 174.659 174.659 174.712 -0.053 RESID 47 (G): CA 46.979 46.979 46.095 0.884 RESID 47 (G): H 8.425 8.425 7.738 0.687 RESID 48 (L): N 120.699 120.699 119.343 1.356 RESID 48 (L): HA 4.300 4.300 4.552 -0.252 RESID 48 (L): C 179.482 179.482 176.463 3.019 RESID 48 (L): CA 57.445 57.445 55.565 1.880 RESID 48 (L): CB 41.566 41.566 40.929 0.637 RESID 48 (L): H 7.956 7.956 7.975 -0.019 RESID 49 (V): N 120.101 120.101 117.367 2.734 RESID 49 (V): HA 3.879 3.879 4.012 -0.133 RESID 49 (V): C 177.535 177.535 176.250 1.285 RESID 49 (V): CA 65.862 65.862 62.934 2.928 RESID 49 (V): CB 31.779 31.779 32.682 -0.903 RESID 49 (V): H 7.919 7.919 7.511 0.408 RESID 50 (L): N 119.268 119.268 121.352 -2.084 RESID 50 (L): HA 4.043 4.043 4.473 -0.430 RESID 50 (L): CA 57.845 57.845 57.199 0.646 RESID 50 (L): CB 41.877 41.877 43.067 -1.190 RESID 50 (L): H 7.731 7.731 7.528 0.203 RESID 51 (W): N 118.033 118.033 121.037 -3.004 RESID 51 (W): HA 4.592 4.592 4.368 0.224 RESID 51 (W): C 177.302 177.302 177.057 0.245 RESID 51 (W): CA 59.789 59.789 60.217 -0.428 RESID 51 (W): CB 30.207 30.207 29.535 0.673 RESID 51 (W): H 8.070 8.070 7.614 0.456 RESID 52 (T): N 113.014 113.014 112.657 0.357 RESID 52 (T): HA 3.746 3.746 4.177 -0.431 RESID 52 (T): C 176.361 176.361 174.441 1.920 RESID 52 (T): CA 66.443 66.443 62.844 3.599 RESID 52 (T): CB 69.017 69.017 67.520 1.497 RESID 52 (T): H 8.101 8.101 7.883 0.218 RESID 53 (V): N 120.231 120.231 120.000 0.231 RESID 53 (V): HA 3.678 3.678 3.969 -0.291 RESID 53 (V): C 177.482 177.482 176.533 0.949 RESID 53 (V): CA 66.158 66.158 64.557 1.601 RESID 53 (V): CB 31.767 31.767 32.809 -1.042 RESID 53 (V): H 7.905 7.905 7.888 0.017 RESID 54 (F): N 118.609 118.609 118.985 -0.376 RESID 54 (F): HA 4.233 4.233 4.346 -0.113 RESID 54 (F): CA 60.666 60.666 60.815 -0.149 RESID 54 (F): CB 39.258 39.258 38.793 0.465 RESID 54 (F): H 8.025 8.025 8.167 -0.142 RESID 55 (R): N 117.305 117.305 119.198 -1.893 RESID 55 (R): HA 3.808 3.808 4.255 -0.447 RESID 55 (R): CA 57.710 57.710 57.662 0.048 RESID 55 (R): CB 29.663 29.663 29.922 -0.259 RESID 55 (R): H 8.025 8.025 7.415 0.610 RESID 56 (K): N 118.321 118.321 116.976 1.345 RESID 56 (K): HA 4.170 4.170 4.266 -0.096 RESID 56 (K): CA 57.440 57.440 57.754 -0.314 RESID 56 (K): CB 32.929 32.929 31.979 0.950 RESID 56 (K): H 7.717 7.717 8.309 -0.592 RESID 57 (K): N 118.349 118.349 117.154 1.195 RESID 57 (K): HA 4.289 4.289 4.345 -0.056 RESID 57 (K): C 176.891 176.891 177.136 -0.245 RESID 57 (K): CA 56.373 56.373 55.655 0.718 RESID 57 (K): CB 32.864 32.864 32.636 0.228 RESID 57 (K): H 7.872 7.872 7.942 -0.070 RESID 58 (G): N 107.442 107.442 107.896 -0.454 RESID 58 (G): C 173.263 173.263 174.310 -1.047 RESID 58 (G): CA 45.557 45.557 44.561 0.996 RESID 58 (G): H 8.060 8.060 7.413 0.647 RESID 59 (H): N 116.928 116.928 122.282 -5.354 RESID 59 (H): HA 4.668 4.668 4.183 0.485 RESID 59 (H): C 173.935 173.935 175.803 -1.868 RESID 59 (H): CA 55.085 55.085 58.126 -3.041 RESID 59 (H): CB 29.223 29.223 29.849 -0.627 RESID 59 (H): H 8.076 8.076 8.679 -0.603 RESID 60 (H): N 119.187 119.187 115.775 3.412 RESID 60 (H): HA 4.671 4.671 4.707 -0.036 RESID 60 (H): C 173.926 173.926 175.397 -1.471 RESID 60 (H): CA 55.429 55.429 56.398 -0.969 RESID 60 (H): CB 29.157 29.157 30.461 -1.304 RESID 60 (H): H 8.547 8.547 7.738 0.809 RESID 61 (H): N 120.017 120.017 118.710 1.307 RESID 61 (H): HA 4.667 4.667 4.601 0.066 RESID 61 (H): C 173.994 173.994 174.810 -0.816 RESID 61 (H): CA 55.433 55.433 56.710 -1.277 RESID 61 (H): CB 29.201 29.201 28.415 0.786 RESID 61 (H): H 8.662 8.662 7.508 1.154 RESID 62 (H): N 120.463 120.463 123.779 -3.316 RESID 62 (H): HA 4.657 4.657 4.693 -0.036 RESID 62 (H): C 173.939 173.939 174.041 -0.102 RESID 62 (H): CA 55.376 55.376 56.817 -1.441 RESID 62 (H): CB 29.291 29.291 27.894 1.397 RESID 62 (H): H 8.729 8.729 8.865 -0.136 RESID 63 (H): N 120.370 120.370 122.226 -1.856 RESID 63 (H): HA 4.658 4.658 4.373 0.285 RESID 63 (H): C 173.564 173.564 173.332 0.232 RESID 63 (H): CA 55.608 55.608 55.206 0.403 RESID 63 (H): CB 29.365 29.365 29.536 -0.171 RESID 63 (H): H 8.619 8.619 8.189 0.430 N HA C CA CB H RESID 3 (E): 0.801 0.181 -0.209 -0.383 -0.109 -0.047 RESID 4 (G): 1.855 ----- 0.637 0.872 ----- 0.362 RESID 5 (G): 0.275 ----- -0.872 0.444 ----- 0.331 RESID 6 (D): -2.186 0.182 0.506 -1.442 -0.013 -0.756 RESID 7 (F): 2.457 -0.168 2.538 -0.388 -0.568 0.514 RESID 8 (D): -1.390 -0.120 0.042 0.887 -0.439 0.100 RESID 9 (N): 2.032 0.399 0.323 -1.771 1.986 -0.275 RESID 10 (Y): 4.373 0.374 0.487 0.477 0.814 0.339 RESID 11 (Y): 6.858 0.168 0.692 0.206 3.211 0.074 RESID 12 (G): 3.557 ----- 0.567 0.574 ----- -0.105 RESID 13 (A): -0.166 -0.016 1.914 0.440 -0.415 0.356 RESID 14 (D): 0.470 0.349 0.776 -1.073 -0.065 -0.202 RESID 15 (N): 3.888 0.283 0.463 -0.495 0.399 -0.001 RESID 16 (Q): -2.345 0.130 0.034 -1.042 0.216 -0.392 RESID 17 (S): 4.621 0.047 0.232 0.981 0.222 0.183 RESID 18 (E): 1.080 0.577 -0.137 -1.703 0.514 0.546 RESID 19 (C): 4.558 0.252 0.278 -1.228 0.657 -0.657 RESID 20 (E): 6.887 0.707 -1.201 0.264 -0.244 0.287 RESID 21 (Y): 0.118 0.259 -0.931 -3.232 -0.311 -0.090 RESID 22 (T): 4.667 -0.461 1.281 -0.321 0.500 -0.614 RESID 23 (D): 1.195 -0.296 0.754 -0.423 -2.916 -0.603 RESID 24 (W): 4.068 -0.365 1.527 1.767 -0.151 -0.252 RESID 25 (K): 4.237 -0.221 1.478 1.402 0.426 0.257 RESID 26 (S): -0.833 0.014 0.784 0.569 -0.034 0.184 RESID 27 (S): 0.652 -0.178 0.776 2.019 1.726 -0.291 RESID 28 (G): 1.767 ----- 1.616 0.393 ----- 0.729 RESID 29 (A): -0.464 -0.212 1.144 0.033 -0.742 0.030 RESID 30 (L): 3.582 -0.317 ----- 1.847 0.080 0.180 RESID 31 (I): -5.531 -0.120 ----- 2.472 -0.911 -0.183 RESID 32 (P): ----- -0.276 2.948 2.817 1.012 ----- RESID 33 (A): -2.258 -0.313 1.950 2.945 -1.771 -0.478 RESID 34 (I): 4.996 -0.690 1.034 2.696 -2.409 0.684 RESID 35 (Y): -2.515 -0.558 1.822 1.247 -0.176 0.274 RESID 36 (M): 1.647 -0.315 0.687 2.139 -0.462 -0.008 RESID 37 (L): 0.785 -0.044 1.607 1.718 1.022 -0.277 RESID 38 (V): 3.054 -0.551 1.095 3.240 -1.151 1.137 RESID 39 (F): -2.167 0.222 2.684 -1.865 -0.672 0.621 RESID 40 (L): 3.918 -0.381 3.698 3.440 1.132 0.797 RESID 41 (L): -0.779 -0.504 2.069 0.951 -2.647 0.328 RESID 42 (G): -2.410 ----- 0.623 0.070 ----- -0.222 RESID 43 (T): -1.133 0.096 1.562 0.037 0.851 0.521 RESID 44 (T): -3.952 0.359 -0.057 -0.790 2.619 -0.373 RESID 45 (G): -0.025 ----- 1.109 0.951 ----- 0.162 RESID 46 (N): 1.377 -0.289 -0.266 1.883 -0.942 -0.216 RESID 47 (G): -1.784 ----- -0.053 0.884 ----- 0.687 RESID 48 (L): 1.356 -0.252 3.019 1.880 0.637 -0.019 RESID 49 (V): 2.734 -0.133 1.285 2.928 -0.903 0.408 RESID 50 (L): -2.084 -0.430 ----- 0.646 -1.190 0.203 RESID 51 (W): -3.004 0.224 0.245 -0.428 0.673 0.456 RESID 52 (T): 0.357 -0.431 1.920 3.599 1.497 0.218 RESID 53 (V): 0.231 -0.291 0.949 1.601 -1.042 0.017 RESID 54 (F): -0.376 -0.113 ----- -0.149 0.465 -0.142 RESID 55 (R): -1.893 -0.447 ----- 0.048 -0.259 0.610 RESID 56 (K): 1.345 -0.096 ----- -0.314 0.950 -0.592 RESID 57 (K): 1.195 -0.056 -0.245 0.718 0.228 -0.070 RESID 58 (G): -0.454 ----- -1.047 0.996 ----- 0.647 RESID 59 (H): -5.354 0.485 -1.868 -3.041 -0.627 -0.603 RESID 60 (H): 3.412 -0.036 -1.471 -0.969 -1.304 0.809 RESID 61 (H): 1.307 0.066 -0.816 -1.277 0.786 1.154 RESID 62 (H): -3.316 -0.036 -0.102 -1.441 1.397 -0.136 RESID 63 (H): -1.856 0.285 0.232 0.403 -0.171 0.430 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 61 Average Difference: -0.714 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 65 Average Difference: 0.057 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 56 Average Difference: -0.695 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.583 ppm Count: 62 Average Difference: -0.478 +/- 1.521 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 54 Average Difference: -0.019 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 61 Average Difference: -0.119 +/- 0.442 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.953 1.592 RESID 2 (E): HA 4.386 4.386 4.253 0.134 RESID 2 (E): C 175.742 175.742 175.251 0.491 RESID 2 (E): CA 56.363 56.363 56.801 -0.438 RESID 2 (E): CB 29.755 29.755 29.741 0.013 RESID 2 (E): H 8.765 8.765 8.599 0.166 RESID 3 (E): N 122.227 122.227 122.203 0.024 RESID 3 (E): HA 4.333 4.333 4.371 -0.038 RESID 3 (E): C 176.636 176.636 177.831 -1.195 RESID 3 (E): CA 56.488 56.488 56.425 0.063 RESID 3 (E): CB 29.757 29.757 30.347 -0.590 RESID 3 (E): H 8.550 8.550 8.566 -0.016 RESID 4 (G): N 110.108 110.108 107.280 2.828 RESID 4 (G): C 174.548 174.548 173.903 0.645 RESID 4 (G): CA 45.475 45.475 44.604 0.871 RESID 4 (G): H 8.453 8.453 8.177 0.276 RESID 5 (G): N 108.466 108.466 109.921 -1.455 RESID 5 (G): C 173.790 173.790 173.713 0.077 RESID 5 (G): CA 45.364 45.364 45.648 -0.284 RESID 5 (G): H 8.168 8.168 8.578 -0.410 RESID 6 (D): N 119.764 119.764 117.423 2.341 RESID 6 (D): HA 4.583 4.583 4.368 0.215 RESID 6 (D): C 175.811 175.811 174.484 1.327 RESID 6 (D): CA 53.992 53.992 52.859 1.133 RESID 6 (D): CB 40.257 40.257 41.059 -0.802 RESID 6 (D): H 8.187 8.187 7.616 0.571 RESID 7 (F): N 119.941 119.941 119.401 0.540 RESID 7 (F): HA 4.566 4.566 4.906 -0.340 RESID 7 (F): C 175.636 175.636 174.488 1.148 RESID 7 (F): CA 58.071 58.071 57.501 0.570 RESID 7 (F): CB 39.319 39.319 39.992 -0.673 RESID 7 (F): H 8.103 8.103 7.600 0.503 RESID 8 (D): N 120.418 120.418 118.079 2.339 RESID 8 (D): HA 4.537 4.537 4.773 -0.236 RESID 8 (D): C 175.548 175.548 175.570 -0.022 RESID 8 (D): CA 54.373 54.373 53.333 1.040 RESID 8 (D): CB 40.386 40.386 40.986 -0.599 RESID 8 (D): H 8.177 8.177 8.106 0.071 RESID 9 (N): N 118.260 118.260 117.871 0.389 RESID 9 (N): HA 4.587 4.587 4.680 -0.093 RESID 9 (N): C 174.782 174.782 174.668 0.114 RESID 9 (N): CA 53.397 53.397 54.438 -1.040 RESID 9 (N): CB 38.762 38.762 39.033 -0.271 RESID 9 (N): H 8.057 8.057 8.119 -0.062 RESID 10 (Y): N 120.145 120.145 119.933 0.212 RESID 10 (Y): HA 4.439 4.439 4.487 -0.048 RESID 10 (Y): C 175.520 175.520 176.065 -0.545 RESID 10 (Y): CA 58.369 58.369 59.440 -1.071 RESID 10 (Y): CB 38.749 38.749 39.273 -0.524 RESID 10 (Y): H 7.951 7.951 8.460 -0.509 RESID 11 (Y): N 121.223 121.223 119.581 1.642 RESID 11 (Y): HA 4.499 4.499 4.564 -0.065 RESID 11 (Y): C 175.974 175.974 175.346 0.628 RESID 11 (Y): CA 58.073 58.073 58.164 -0.091 RESID 11 (Y): CB 38.671 38.671 36.474 2.197 RESID 11 (Y): H 7.971 7.971 8.395 -0.424 RESID 12 (G): N 109.861 109.861 107.115 2.746 RESID 12 (G): C 173.775 173.775 173.287 0.488 RESID 12 (G): CA 45.380 45.380 46.084 -0.704 RESID 12 (G): H 7.769 7.769 7.759 0.010 RESID 13 (A): N 123.378 123.378 122.831 0.547 RESID 13 (A): HA 4.302 4.302 4.388 -0.086 RESID 13 (A): C 177.509 177.509 176.490 1.019 RESID 13 (A): CA 52.627 52.627 52.529 0.098 RESID 13 (A): CB 19.444 19.444 18.910 0.534 RESID 13 (A): H 7.975 7.975 7.645 0.330 RESID 14 (D): N 118.494 118.494 119.306 -0.812 RESID 14 (D): HA 4.634 4.634 4.349 0.285 RESID 14 (D): C 175.747 175.747 174.728 1.019 RESID 14 (D): CA 54.002 54.002 55.064 -1.062 RESID 14 (D): CB 40.162 40.162 40.376 -0.214 RESID 14 (D): H 8.307 8.307 8.535 -0.228 RESID 15 (N): N 118.834 118.834 115.537 3.297 RESID 15 (N): HA 4.662 4.662 4.748 -0.086 RESID 15 (N): C 175.258 175.258 175.708 -0.450 RESID 15 (N): CA 53.515 53.515 53.100 0.415 RESID 15 (N): CB 38.757 38.757 38.417 0.340 RESID 15 (N): H 8.221 8.221 7.768 0.453 RESID 16 (Q): N 120.413 120.413 119.132 1.281 RESID 16 (Q): HA 4.355 4.355 4.287 0.068 RESID 16 (Q): C 176.096 176.096 175.823 0.273 RESID 16 (Q): CA 56.240 56.240 57.481 -1.241 RESID 16 (Q): CB 29.370 29.370 29.148 0.222 RESID 16 (Q): H 8.295 8.295 8.454 -0.159 RESID 17 (S): N 116.692 116.692 114.027 2.665 RESID 17 (S): HA 4.428 4.428 4.528 -0.100 RESID 17 (S): C 174.523 174.523 173.210 1.313 RESID 17 (S): CA 58.683 58.683 58.823 -0.140 RESID 17 (S): CB 63.794 63.794 63.080 0.715 RESID 17 (S): H 8.267 8.267 7.891 0.376 RESID 18 (E): N 122.142 122.142 124.042 -1.900 RESID 18 (E): HA 4.363 4.363 4.415 -0.052 RESID 18 (E): C 175.937 175.937 176.582 -0.645 RESID 18 (E): CA 56.305 56.305 55.930 0.375 RESID 18 (E): CB 29.506 29.506 28.465 1.041 RESID 18 (E): H 8.330 8.330 8.749 -0.419 RESID 19 (C): N 120.077 120.077 118.851 1.226 RESID 19 (C): HA 4.432 4.432 4.344 0.088 RESID 19 (C): C 174.442 174.442 174.869 -0.427 RESID 19 (C): CA 58.613 58.613 60.724 -2.111 RESID 19 (C): CB 27.999 27.999 27.599 0.400 RESID 19 (C): H 8.276 8.276 8.196 0.080 RESID 20 (E): N 123.369 123.369 119.575 3.794 RESID 20 (E): HA 4.303 4.303 4.537 -0.234 RESID 20 (E): C 175.858 175.858 175.559 0.299 RESID 20 (E): CA 56.457 56.457 56.575 -0.118 RESID 20 (E): CB 29.150 29.150 28.591 0.559 RESID 20 (E): H 8.400 8.400 8.748 -0.348 RESID 21 (Y): N 119.980 119.980 116.223 3.757 RESID 21 (Y): HA 4.544 4.544 4.869 -0.325 RESID 21 (Y): C 175.669 175.669 175.357 0.312 RESID 21 (Y): CA 58.103 58.103 58.237 -0.134 RESID 21 (Y): CB 38.677 38.677 40.082 -1.405 RESID 21 (Y): H 7.991 7.991 7.736 0.255 RESID 22 (T): N 113.984 113.984 112.755 1.229 RESID 22 (T): HA 4.164 4.164 4.251 -0.087 RESID 22 (T): C 174.259 174.259 174.559 -0.300 RESID 22 (T): CA 62.381 62.381 62.265 0.116 RESID 22 (T): CB 69.551 69.551 69.771 -0.220 RESID 22 (T): H 7.821 7.821 7.180 0.641 RESID 23 (D): N 121.930 121.930 123.412 -1.482 RESID 23 (D): HA 4.671 4.671 4.455 0.216 RESID 23 (D): C 176.164 176.164 176.613 -0.449 RESID 23 (D): CA 53.681 53.681 54.626 -0.945 RESID 23 (D): CB 39.606 39.606 40.554 -0.948 RESID 23 (D): H 8.106 8.106 7.788 0.318 RESID 24 (W): N 121.947 121.947 118.203 3.744 RESID 24 (W): HA 4.482 4.482 4.574 -0.092 RESID 24 (W): C 176.496 176.496 175.848 0.648 RESID 24 (W): CA 58.238 58.238 58.330 -0.092 RESID 24 (W): CB 29.189 29.189 29.213 -0.024 RESID 24 (W): H 7.991 7.991 8.087 -0.096 RESID 25 (K): N 119.673 119.673 115.324 4.349 RESID 25 (K): HA 3.989 3.989 3.848 0.141 RESID 25 (K): C 176.770 176.770 175.463 1.307 RESID 25 (K): CA 57.467 57.467 54.453 3.014 RESID 25 (K): CB 31.953 31.953 30.984 0.969 RESID 25 (K): H 7.588 7.588 6.731 0.857 RESID 26 (S): N 114.157 114.157 114.842 -0.685 RESID 26 (S): HA 4.462 4.462 4.034 0.428 RESID 26 (S): C 175.126 175.126 173.991 1.135 RESID 26 (S): CA 58.673 58.673 58.877 -0.204 RESID 26 (S): CB 63.801 63.801 62.714 1.087 RESID 26 (S): H 7.823 7.823 7.628 0.195 RESID 27 (S): N 117.353 117.353 120.002 -2.649 RESID 27 (S): HA 4.288 4.288 4.386 -0.098 RESID 27 (S): C 175.598 175.598 174.811 0.787 RESID 27 (S): CA 60.216 60.216 59.585 0.631 RESID 27 (S): CB 63.684 63.684 63.738 -0.054 RESID 27 (S): H 8.178 8.178 8.217 -0.039 RESID 28 (G): N 110.249 110.249 109.599 0.650 RESID 28 (G): C 174.667 174.667 174.048 0.619 RESID 28 (G): CA 46.276 46.276 46.633 -0.357 RESID 28 (G): H 8.359 8.359 8.749 -0.390 RESID 29 (A): N 121.959 121.959 120.528 1.431 RESID 29 (A): HA 4.328 4.328 4.531 -0.203 RESID 29 (A): C 177.873 177.873 176.784 1.089 RESID 29 (A): CA 53.261 53.261 52.227 1.034 RESID 29 (A): CB 19.637 19.637 19.253 0.384 RESID 29 (A): H 7.931 7.931 7.576 0.355 RESID 30 (L): N 117.460 117.460 118.437 -0.977 RESID 30 (L): HA 4.208 4.208 4.395 -0.187 RESID 30 (L): CA 57.392 57.392 55.967 1.425 RESID 30 (L): CB 42.605 42.605 43.492 -0.887 RESID 30 (L): H 7.924 7.924 7.587 0.337 RESID 31 (I): N 117.379 117.379 119.813 -2.434 RESID 31 (I): HA 3.923 3.923 4.154 -0.231 RESID 31 (I): CA 66.011 66.011 62.936 3.075 RESID 31 (I): CB 35.223 35.223 36.301 -1.078 RESID 31 (I): H 8.100 8.100 8.131 -0.031 RESID 32 (P): HA 4.318 4.318 4.453 -0.135 RESID 32 (P): C 178.706 178.706 176.118 2.588 RESID 32 (P): CA 66.031 66.031 63.960 2.071 RESID 32 (P): CB 31.267 31.267 30.696 0.571 RESID 33 (A): N 119.040 119.040 120.435 -1.395 RESID 33 (A): HA 4.195 4.195 4.493 -0.298 RESID 33 (A): C 179.052 179.052 177.042 2.010 RESID 33 (A): CA 55.393 55.393 52.191 3.202 RESID 33 (A): CB 18.531 18.531 19.318 -0.787 RESID 33 (A): H 7.462 7.462 8.110 -0.648 RESID 34 (I): N 118.037 118.037 111.090 6.947 RESID 34 (I): HA 3.722 3.722 4.497 -0.775 RESID 34 (I): C 177.827 177.827 176.692 1.135 RESID 34 (I): CA 65.023 65.023 61.881 3.142 RESID 34 (I): CB 37.341 37.341 39.843 -2.502 RESID 34 (I): H 8.176 8.176 7.409 0.767 RESID 35 (Y): N 118.783 118.783 121.859 -3.076 RESID 35 (Y): HA 4.145 4.145 4.690 -0.545 RESID 35 (Y): C 178.062 178.062 176.054 2.008 RESID 35 (Y): CA 61.548 61.548 60.279 1.270 RESID 35 (Y): CB 37.742 37.742 37.179 0.563 RESID 35 (Y): H 8.306 8.306 7.994 0.312 RESID 36 (M): N 118.068 118.068 115.213 2.855 RESID 36 (M): HA 4.317 4.317 4.724 -0.407 RESID 36 (M): C 178.183 178.183 176.219 1.964 RESID 36 (M): CA 58.533 58.533 55.715 2.818 RESID 36 (M): CB 32.288 32.288 32.574 -0.286 RESID 36 (M): H 8.090 8.090 7.808 0.282 RESID 37 (L): N 120.316 120.316 119.575 0.741 RESID 37 (L): HA 4.115 4.115 4.095 0.020 RESID 37 (L): C 178.353 178.353 177.855 0.498 RESID 37 (L): CA 58.330 58.330 57.129 1.201 RESID 37 (L): CB 41.914 41.914 41.394 0.520 RESID 37 (L): H 8.106 8.106 8.239 -0.133 RESID 38 (V): N 118.385 118.385 117.538 0.847 RESID 38 (V): HA 3.529 3.529 3.992 -0.463 RESID 38 (V): C 178.216 178.216 176.737 1.479 RESID 38 (V): CA 67.042 67.042 64.978 2.063 RESID 38 (V): CB 31.625 31.625 32.953 -1.327 RESID 38 (V): H 8.305 8.305 7.364 0.941 RESID 39 (F): N 120.216 120.216 116.681 3.535 RESID 39 (F): HA 4.261 4.261 4.417 -0.156 RESID 39 (F): C 178.597 178.597 175.486 3.111 RESID 39 (F): CA 61.320 61.320 59.603 1.717 RESID 39 (F): CB 38.889 38.889 36.863 2.026 RESID 39 (F): H 8.196 8.196 8.543 -0.347 RESID 40 (L): N 120.772 120.772 117.449 3.323 RESID 40 (L): HA 4.050 4.050 4.443 -0.393 RESID 40 (L): C 179.666 179.666 176.471 3.195 RESID 40 (L): CA 57.906 57.906 55.205 2.701 RESID 40 (L): CB 42.340 42.340 44.080 -1.740 RESID 40 (L): H 8.452 8.452 8.105 0.347 RESID 41 (L): N 119.185 119.185 119.372 -0.187 RESID 41 (L): HA 4.099 4.099 4.539 -0.440 RESID 41 (L): C 178.878 178.878 177.997 0.881 RESID 41 (L): CA 57.386 57.386 55.769 1.617 RESID 41 (L): CB 41.855 41.855 43.193 -1.338 RESID 41 (L): H 8.435 8.435 7.950 0.485 RESID 42 (G): N 105.718 105.718 106.849 -1.131 RESID 42 (G): C 174.908 174.908 173.914 0.994 RESID 42 (G): CA 46.642 46.642 46.190 0.452 RESID 42 (G): H 8.208 8.208 7.703 0.505 RESID 43 (T): N 111.959 111.959 112.158 -0.199 RESID 43 (T): HA 4.348 4.348 4.216 0.132 RESID 43 (T): C 175.665 175.665 173.778 1.887 RESID 43 (T): CA 63.097 63.097 61.982 1.115 RESID 43 (T): CB 69.867 69.867 68.955 0.912 RESID 43 (T): H 7.789 7.789 7.227 0.562 RESID 44 (T): N 113.271 113.271 119.846 -6.575 RESID 44 (T): HA 4.308 4.308 3.978 0.330 RESID 44 (T): C 175.754 175.754 175.576 0.178 RESID 44 (T): CA 63.194 63.194 64.093 -0.899 RESID 44 (T): CB 70.171 70.171 67.816 2.355 RESID 44 (T): H 7.833 7.833 8.571 -0.738 RESID 45 (G): N 109.879 109.879 114.150 -4.271 RESID 45 (G): C 175.221 175.221 175.270 -0.049 RESID 45 (G): CA 46.539 46.539 45.848 0.691 RESID 45 (G): H 8.259 8.259 8.438 -0.179 RESID 46 (N): N 117.998 117.998 123.376 -5.378 RESID 46 (N): HA 4.612 4.612 4.553 0.059 RESID 46 (N): C 176.215 176.215 176.963 -0.748 RESID 46 (N): CA 54.840 54.840 54.854 -0.014 RESID 46 (N): CB 38.566 38.566 38.382 0.184 RESID 46 (N): H 8.235 8.235 8.339 -0.104 RESID 47 (G): N 106.990 106.990 105.912 1.078 RESID 47 (G): C 174.659 174.659 174.796 -0.137 RESID 47 (G): CA 46.979 46.979 45.831 1.149 RESID 47 (G): H 8.425 8.425 7.993 0.432 RESID 48 (L): N 120.699 120.699 119.352 1.347 RESID 48 (L): HA 4.300 4.300 4.609 -0.309 RESID 48 (L): C 179.482 179.482 176.767 2.715 RESID 48 (L): CA 57.445 57.445 55.001 2.444 RESID 48 (L): CB 41.566 41.566 41.823 -0.257 RESID 48 (L): H 7.956 7.956 7.664 0.292 RESID 49 (V): N 120.101 120.101 118.807 1.294 RESID 49 (V): HA 3.879 3.879 4.002 -0.123 RESID 49 (V): C 177.535 177.535 176.710 0.825 RESID 49 (V): CA 65.862 65.862 64.834 1.028 RESID 49 (V): CB 31.779 31.779 33.066 -1.288 RESID 49 (V): H 7.919 7.919 7.628 0.291 RESID 50 (L): N 119.268 119.268 115.314 3.954 RESID 50 (L): HA 4.043 4.043 4.656 -0.613 RESID 50 (L): CA 57.845 57.845 56.381 1.464 RESID 50 (L): CB 41.877 41.877 42.643 -0.766 RESID 50 (L): H 7.731 7.731 7.853 -0.122 RESID 51 (W): N 118.033 118.033 121.628 -3.595 RESID 51 (W): HA 4.592 4.592 4.622 -0.030 RESID 51 (W): C 177.302 177.302 175.318 1.984 RESID 51 (W): CA 59.789 59.789 58.455 1.334 RESID 51 (W): CB 30.207 30.207 29.578 0.629 RESID 51 (W): H 8.070 8.070 8.391 -0.321 RESID 52 (T): N 113.014 113.014 113.516 -0.502 RESID 52 (T): HA 3.746 3.746 4.182 -0.436 RESID 52 (T): C 176.361 176.361 175.885 0.476 RESID 52 (T): CA 66.443 66.443 63.966 2.477 RESID 52 (T): CB 69.017 69.017 68.768 0.249 RESID 52 (T): H 8.101 8.101 7.655 0.446 RESID 53 (V): N 120.231 120.231 120.873 -0.642 RESID 53 (V): HA 3.678 3.678 3.814 -0.136 RESID 53 (V): C 177.482 177.482 177.508 -0.026 RESID 53 (V): CA 66.158 66.158 66.435 -0.277 RESID 53 (V): CB 31.767 31.767 31.715 0.052 RESID 53 (V): H 7.905 7.905 7.517 0.388 RESID 54 (F): N 118.609 118.609 117.131 1.478 RESID 54 (F): HA 4.233 4.233 4.230 0.003 RESID 54 (F): CA 60.666 60.666 58.446 2.220 RESID 54 (F): CB 39.258 39.258 38.058 1.200 RESID 54 (F): H 8.025 8.025 7.966 0.059 RESID 55 (R): N 117.305 117.305 119.910 -2.605 RESID 55 (R): HA 3.808 3.808 4.253 -0.445 RESID 55 (R): CA 57.710 57.710 57.560 0.150 RESID 55 (R): CB 29.663 29.663 30.976 -1.313 RESID 55 (R): H 8.025 8.025 7.079 0.946 RESID 56 (K): N 118.321 118.321 118.579 -0.258 RESID 56 (K): HA 4.170 4.170 4.105 0.065 RESID 56 (K): CA 57.440 57.440 59.050 -1.610 RESID 56 (K): CB 32.929 32.929 32.393 0.536 RESID 56 (K): H 7.717 7.717 7.605 0.112 RESID 57 (K): N 118.349 118.349 114.984 3.365 RESID 57 (K): HA 4.289 4.289 4.341 -0.052 RESID 57 (K): C 176.891 176.891 176.367 0.524 RESID 57 (K): CA 56.373 56.373 55.420 0.953 RESID 57 (K): CB 32.864 32.864 32.632 0.232 RESID 57 (K): H 7.872 7.872 7.525 0.347 RESID 58 (G): N 107.442 107.442 108.923 -1.481 RESID 58 (G): C 173.263 173.263 174.821 -1.558 RESID 58 (G): CA 45.557 45.557 45.181 0.376 RESID 58 (G): H 8.060 8.060 7.454 0.606 RESID 59 (H): N 116.928 116.928 123.420 -6.492 RESID 59 (H): HA 4.668 4.668 4.231 0.437 RESID 59 (H): C 173.935 173.935 175.270 -1.335 RESID 59 (H): CA 55.085 55.085 58.857 -3.772 RESID 59 (H): CB 29.223 29.223 29.933 -0.710 RESID 59 (H): H 8.076 8.076 8.712 -0.636 RESID 60 (H): N 119.187 119.187 115.811 3.376 RESID 60 (H): HA 4.671 4.671 4.414 0.257 RESID 60 (H): C 173.926 173.926 174.065 -0.139 RESID 60 (H): CA 55.429 55.429 56.243 -0.814 RESID 60 (H): CB 29.157 29.157 31.036 -1.879 RESID 60 (H): H 8.547 8.547 7.994 0.553 RESID 61 (H): N 120.017 120.017 114.668 5.349 RESID 61 (H): HA 4.667 4.667 5.114 -0.447 RESID 61 (H): C 173.994 173.994 174.068 -0.074 RESID 61 (H): CA 55.433 55.433 55.228 0.205 RESID 61 (H): CB 29.201 29.201 29.457 -0.256 RESID 61 (H): H 8.662 8.662 8.335 0.327 RESID 62 (H): N 120.463 120.463 118.968 1.495 RESID 62 (H): HA 4.657 4.657 4.313 0.344 RESID 62 (H): C 173.939 173.939 173.617 0.322 RESID 62 (H): CA 55.376 55.376 57.576 -2.200 RESID 62 (H): CB 29.291 29.291 29.466 -0.175 RESID 62 (H): H 8.729 8.729 8.649 0.080 RESID 63 (H): N 120.370 120.370 122.054 -1.684 RESID 63 (H): HA 4.658 4.658 4.815 -0.157 RESID 63 (H): C 173.564 173.564 174.030 -0.466 RESID 63 (H): CA 55.608 55.608 55.011 0.597 RESID 63 (H): CB 29.365 29.365 32.009 -2.644 RESID 63 (H): H 8.619 8.619 8.104 0.515 N HA C CA CB H RESID 3 (E): 0.024 -0.038 -1.195 0.063 -0.590 -0.016 RESID 4 (G): 2.828 ----- 0.645 0.871 ----- 0.276 RESID 5 (G): -1.455 ----- 0.077 -0.284 ----- -0.410 RESID 6 (D): 2.341 0.215 1.327 1.133 -0.802 0.571 RESID 7 (F): 0.540 -0.340 1.148 0.570 -0.673 0.503 RESID 8 (D): 2.339 -0.236 -0.022 1.040 -0.599 0.071 RESID 9 (N): 0.389 -0.093 0.114 -1.040 -0.271 -0.062 RESID 10 (Y): 0.212 -0.048 -0.545 -1.071 -0.524 -0.509 RESID 11 (Y): 1.642 -0.065 0.628 -0.091 2.197 -0.424 RESID 12 (G): 2.746 ----- 0.488 -0.704 ----- 0.010 RESID 13 (A): 0.547 -0.086 1.019 0.098 0.534 0.330 RESID 14 (D): -0.812 0.285 1.019 -1.062 -0.214 -0.228 RESID 15 (N): 3.297 -0.086 -0.450 0.415 0.340 0.453 RESID 16 (Q): 1.281 0.068 0.273 -1.241 0.222 -0.159 RESID 17 (S): 2.665 -0.100 1.313 -0.140 0.715 0.376 RESID 18 (E): -1.900 -0.052 -0.645 0.375 1.041 -0.419 RESID 19 (C): 1.226 0.088 -0.427 -2.111 0.400 0.080 RESID 20 (E): 3.794 -0.234 0.299 -0.118 0.559 -0.348 RESID 21 (Y): 3.757 -0.325 0.312 -0.134 -1.405 0.255 RESID 22 (T): 1.229 -0.087 -0.300 0.116 -0.220 0.641 RESID 23 (D): -1.482 0.216 -0.449 -0.945 -0.948 0.318 RESID 24 (W): 3.744 -0.092 0.648 -0.092 -0.024 -0.096 RESID 25 (K): 4.349 0.141 1.307 3.014 0.969 0.857 RESID 26 (S): -0.685 0.428 1.135 -0.204 1.087 0.195 RESID 27 (S): -2.649 -0.098 0.787 0.631 -0.054 -0.039 RESID 28 (G): 0.650 ----- 0.619 -0.357 ----- -0.390 RESID 29 (A): 1.431 -0.203 1.089 1.034 0.384 0.355 RESID 30 (L): -0.977 -0.187 ----- 1.425 -0.887 0.337 RESID 31 (I): -2.434 -0.231 ----- 3.075 -1.078 -0.031 RESID 32 (P): ----- -0.135 2.588 2.071 0.571 ----- RESID 33 (A): -1.395 -0.298 2.010 3.202 -0.787 -0.648 RESID 34 (I): 6.947 -0.775 1.135 3.142 -2.502 0.767 RESID 35 (Y): -3.076 -0.545 2.008 1.270 0.563 0.312 RESID 36 (M): 2.855 -0.407 1.964 2.818 -0.286 0.282 RESID 37 (L): 0.741 0.020 0.498 1.201 0.520 -0.133 RESID 38 (V): 0.847 -0.463 1.479 2.063 -1.327 0.941 RESID 39 (F): 3.535 -0.156 3.111 1.717 2.026 -0.347 RESID 40 (L): 3.323 -0.393 3.195 2.701 -1.740 0.347 RESID 41 (L): -0.187 -0.440 0.881 1.617 -1.338 0.485 RESID 42 (G): -1.131 ----- 0.994 0.452 ----- 0.505 RESID 43 (T): -0.199 0.132 1.887 1.115 0.912 0.562 RESID 44 (T): -6.575 0.330 0.178 -0.899 2.355 -0.738 RESID 45 (G): -4.271 ----- -0.049 0.691 ----- -0.179 RESID 46 (N): -5.378 0.059 -0.748 -0.014 0.184 -0.104 RESID 47 (G): 1.078 ----- -0.137 1.149 ----- 0.432 RESID 48 (L): 1.347 -0.309 2.715 2.444 -0.257 0.292 RESID 49 (V): 1.294 -0.123 0.825 1.028 -1.288 0.291 RESID 50 (L): 3.954 -0.613 ----- 1.464 -0.766 -0.122 RESID 51 (W): -3.595 -0.030 1.984 1.334 0.629 -0.321 RESID 52 (T): -0.502 -0.436 0.476 2.477 0.249 0.446 RESID 53 (V): -0.642 -0.136 -0.026 -0.277 0.052 0.388 RESID 54 (F): 1.478 0.003 ----- 2.220 1.200 0.059 RESID 55 (R): -2.605 -0.445 ----- 0.150 -1.313 0.946 RESID 56 (K): -0.258 0.065 ----- -1.610 0.536 0.112 RESID 57 (K): 3.365 -0.052 0.524 0.953 0.232 0.347 RESID 58 (G): -1.481 ----- -1.558 0.376 ----- 0.606 RESID 59 (H): -6.492 0.437 -1.335 -3.772 -0.710 -0.636 RESID 60 (H): 3.376 0.257 -0.139 -0.814 -1.879 0.553 RESID 61 (H): 5.349 -0.447 -0.074 0.205 -0.256 0.327 RESID 62 (H): 1.495 0.344 0.322 -2.200 -0.175 0.080 RESID 63 (H): -1.684 -0.157 -0.466 0.597 -2.644 0.515 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 61 Average Difference: -0.520 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 65 Average Difference: 0.088 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 56 Average Difference: -0.624 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 62 Average Difference: -0.527 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 54 Average Difference: 0.131 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 61 Average Difference: -0.148 +/- 0.400 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.107 2.438 RESID 2 (E): HA 4.386 4.386 4.307 0.079 RESID 2 (E): C 175.742 175.742 176.164 -0.422 RESID 2 (E): CA 56.363 56.363 56.671 -0.308 RESID 2 (E): CB 29.755 29.755 28.637 1.118 RESID 2 (E): H 8.765 8.765 8.605 0.160 RESID 3 (E): N 122.227 122.227 121.834 0.393 RESID 3 (E): HA 4.333 4.333 4.211 0.122 RESID 3 (E): C 176.636 176.636 178.037 -1.401 RESID 3 (E): CA 56.488 56.488 57.694 -1.206 RESID 3 (E): CB 29.757 29.757 30.021 -0.264 RESID 3 (E): H 8.550 8.550 8.312 0.238 RESID 4 (G): N 110.108 110.108 107.022 3.086 RESID 4 (G): C 174.548 174.548 174.675 -0.127 RESID 4 (G): CA 45.475 45.475 44.990 0.485 RESID 4 (G): H 8.453 8.453 8.546 -0.093 RESID 5 (G): N 108.466 108.466 107.457 1.009 RESID 5 (G): C 173.790 173.790 173.241 0.549 RESID 5 (G): CA 45.364 45.364 44.612 0.752 RESID 5 (G): H 8.168 8.168 7.619 0.549 RESID 6 (D): N 119.764 119.764 121.155 -1.391 RESID 6 (D): HA 4.583 4.583 4.648 -0.065 RESID 6 (D): C 175.811 175.811 177.130 -1.319 RESID 6 (D): CA 53.992 53.992 54.588 -0.596 RESID 6 (D): CB 40.257 40.257 41.005 -0.748 RESID 6 (D): H 8.187 8.187 8.062 0.125 RESID 7 (F): N 119.941 119.941 116.791 3.150 RESID 7 (F): HA 4.566 4.566 4.182 0.384 RESID 7 (F): C 175.636 175.636 174.074 1.562 RESID 7 (F): CA 58.071 58.071 58.862 -0.791 RESID 7 (F): CB 39.319 39.319 37.765 1.554 RESID 7 (F): H 8.103 8.103 7.640 0.463 RESID 8 (D): N 120.418 120.418 119.559 0.859 RESID 8 (D): HA 4.537 4.537 4.898 -0.361 RESID 8 (D): C 175.548 175.548 174.907 0.641 RESID 8 (D): CA 54.373 54.373 54.278 0.095 RESID 8 (D): CB 40.386 40.386 41.495 -1.109 RESID 8 (D): H 8.177 8.177 8.175 0.002 RESID 9 (N): N 118.260 118.260 117.604 0.656 RESID 9 (N): HA 4.587 4.587 4.281 0.306 RESID 9 (N): C 174.782 174.782 175.353 -0.571 RESID 9 (N): CA 53.397 53.397 52.893 0.504 RESID 9 (N): CB 38.762 38.762 40.414 -1.652 RESID 9 (N): H 8.057 8.057 7.826 0.231 RESID 10 (Y): N 120.145 120.145 119.959 0.186 RESID 10 (Y): HA 4.439 4.439 3.879 0.560 RESID 10 (Y): C 175.520 175.520 174.423 1.097 RESID 10 (Y): CA 58.369 58.369 60.937 -2.568 RESID 10 (Y): CB 38.749 38.749 37.347 1.402 RESID 10 (Y): H 7.951 7.951 8.455 -0.504 RESID 11 (Y): N 121.223 121.223 116.917 4.306 RESID 11 (Y): HA 4.499 4.499 4.126 0.373 RESID 11 (Y): C 175.974 175.974 177.192 -1.218 RESID 11 (Y): CA 58.073 58.073 58.549 -0.476 RESID 11 (Y): CB 38.671 38.671 35.435 3.236 RESID 11 (Y): H 7.971 7.971 7.740 0.231 RESID 12 (G): N 109.861 109.861 105.254 4.607 RESID 12 (G): C 173.775 173.775 173.915 -0.140 RESID 12 (G): CA 45.380 45.380 45.901 -0.521 RESID 12 (G): H 7.769 7.769 8.823 -1.054 RESID 13 (A): N 123.378 123.378 122.886 0.492 RESID 13 (A): HA 4.302 4.302 3.968 0.334 RESID 13 (A): C 177.509 177.509 175.835 1.674 RESID 13 (A): CA 52.627 52.627 52.183 0.444 RESID 13 (A): CB 19.444 19.444 19.738 -0.293 RESID 13 (A): H 7.975 7.975 7.582 0.393 RESID 14 (D): N 118.494 118.494 117.724 0.770 RESID 14 (D): HA 4.634 4.634 4.349 0.285 RESID 14 (D): C 175.747 175.747 175.311 0.436 RESID 14 (D): CA 54.002 54.002 54.507 -0.505 RESID 14 (D): CB 40.162 40.162 40.081 0.081 RESID 14 (D): H 8.307 8.307 8.473 -0.166 RESID 15 (N): N 118.834 118.834 115.698 3.136 RESID 15 (N): HA 4.662 4.662 4.562 0.100 RESID 15 (N): C 175.258 175.258 175.797 -0.539 RESID 15 (N): CA 53.515 53.515 53.944 -0.429 RESID 15 (N): CB 38.757 38.757 38.015 0.742 RESID 15 (N): H 8.221 8.221 8.234 -0.013 RESID 16 (Q): N 120.413 120.413 117.690 2.723 RESID 16 (Q): HA 4.355 4.355 4.445 -0.090 RESID 16 (Q): C 176.096 176.096 175.334 0.762 RESID 16 (Q): CA 56.240 56.240 56.136 0.104 RESID 16 (Q): CB 29.370 29.370 28.369 1.001 RESID 16 (Q): H 8.295 8.295 8.489 -0.194 RESID 17 (S): N 116.692 116.692 110.771 5.921 RESID 17 (S): HA 4.428 4.428 4.318 0.110 RESID 17 (S): C 174.523 174.523 174.554 -0.031 RESID 17 (S): CA 58.683 58.683 58.170 0.513 RESID 17 (S): CB 63.794 63.794 63.870 -0.076 RESID 17 (S): H 8.267 8.267 7.543 0.724 RESID 18 (E): N 122.142 122.142 120.596 1.546 RESID 18 (E): HA 4.363 4.363 4.139 0.224 RESID 18 (E): C 175.937 175.937 175.460 0.477 RESID 18 (E): CA 56.305 56.305 58.175 -1.870 RESID 18 (E): CB 29.506 29.506 28.644 0.862 RESID 18 (E): H 8.330 8.330 8.720 -0.390 RESID 19 (C): N 120.077 120.077 117.328 2.749 RESID 19 (C): HA 4.432 4.432 4.628 -0.196 RESID 19 (C): C 174.442 174.442 174.092 0.350 RESID 19 (C): CA 58.613 58.613 58.227 0.386 RESID 19 (C): CB 27.999 27.999 28.649 -0.650 RESID 19 (C): H 8.276 8.276 7.751 0.525 RESID 20 (E): N 123.369 123.369 120.569 2.800 RESID 20 (E): HA 4.303 4.303 3.972 0.331 RESID 20 (E): C 175.858 175.858 175.545 0.313 RESID 20 (E): CA 56.457 56.457 57.791 -1.333 RESID 20 (E): CB 29.150 29.150 27.921 1.229 RESID 20 (E): H 8.400 8.400 8.721 -0.321 RESID 21 (Y): N 119.980 119.980 115.136 4.844 RESID 21 (Y): HA 4.544 4.544 4.222 0.322 RESID 21 (Y): C 175.669 175.669 174.473 1.196 RESID 21 (Y): CA 58.103 58.103 58.576 -0.473 RESID 21 (Y): CB 38.677 38.677 36.736 1.941 RESID 21 (Y): H 7.991 7.991 7.913 0.078 RESID 22 (T): N 113.984 113.984 106.135 7.849 RESID 22 (T): HA 4.164 4.164 4.009 0.155 RESID 22 (T): C 174.259 174.259 173.967 0.292 RESID 22 (T): CA 62.381 62.381 63.494 -1.113 RESID 22 (T): CB 69.551 69.551 67.783 1.768 RESID 22 (T): H 7.821 7.821 8.330 -0.509 RESID 23 (D): N 121.930 121.930 119.834 2.096 RESID 23 (D): HA 4.671 4.671 4.742 -0.071 RESID 23 (D): C 176.164 176.164 177.774 -1.610 RESID 23 (D): CA 53.681 53.681 54.763 -1.082 RESID 23 (D): CB 39.606 39.606 41.064 -1.458 RESID 23 (D): H 8.106 8.106 7.871 0.235 RESID 24 (W): N 121.947 121.947 119.982 1.965 RESID 24 (W): HA 4.482 4.482 4.712 -0.230 RESID 24 (W): C 176.496 176.496 175.428 1.068 RESID 24 (W): CA 58.238 58.238 58.811 -0.573 RESID 24 (W): CB 29.189 29.189 28.826 0.363 RESID 24 (W): H 7.991 7.991 8.002 -0.011 RESID 25 (K): N 119.673 119.673 114.686 4.987 RESID 25 (K): HA 3.989 3.989 3.876 0.113 RESID 25 (K): C 176.770 176.770 175.107 1.663 RESID 25 (K): CA 57.467 57.467 54.278 3.189 RESID 25 (K): CB 31.953 31.953 30.711 1.242 RESID 25 (K): H 7.588 7.588 6.820 0.768 RESID 26 (S): N 114.157 114.157 115.608 -1.451 RESID 26 (S): HA 4.462 4.462 4.120 0.342 RESID 26 (S): C 175.126 175.126 174.590 0.536 RESID 26 (S): CA 58.673 58.673 59.270 -0.597 RESID 26 (S): CB 63.801 63.801 62.641 1.160 RESID 26 (S): H 7.823 7.823 7.400 0.423 RESID 27 (S): N 117.353 117.353 120.454 -3.101 RESID 27 (S): HA 4.288 4.288 4.461 -0.173 RESID 27 (S): C 175.598 175.598 174.997 0.601 RESID 27 (S): CA 60.216 60.216 59.278 0.938 RESID 27 (S): CB 63.684 63.684 63.658 0.026 RESID 27 (S): H 8.178 8.178 8.236 -0.058 RESID 28 (G): N 110.249 110.249 109.772 0.477 RESID 28 (G): C 174.667 174.667 174.235 0.432 RESID 28 (G): CA 46.276 46.276 46.195 0.081 RESID 28 (G): H 8.359 8.359 8.315 0.044 RESID 29 (A): N 121.959 121.959 121.476 0.483 RESID 29 (A): HA 4.328 4.328 4.525 -0.197 RESID 29 (A): C 177.873 177.873 176.832 1.041 RESID 29 (A): CA 53.261 53.261 52.321 0.940 RESID 29 (A): CB 19.637 19.637 19.173 0.464 RESID 29 (A): H 7.931 7.931 7.761 0.170 RESID 30 (L): N 117.460 117.460 112.742 4.718 RESID 30 (L): HA 4.208 4.208 4.720 -0.512 RESID 30 (L): CA 57.392 57.392 56.008 1.384 RESID 30 (L): CB 42.605 42.605 43.257 -0.652 RESID 30 (L): H 7.924 7.924 7.639 0.285 RESID 31 (I): N 117.379 117.379 122.916 -5.537 RESID 31 (I): HA 3.923 3.923 4.081 -0.158 RESID 31 (I): CA 66.011 66.011 65.230 0.781 RESID 31 (I): CB 35.223 35.223 36.082 -0.859 RESID 31 (I): H 8.100 8.100 8.146 -0.046 RESID 32 (P): HA 4.318 4.318 4.501 -0.183 RESID 32 (P): C 178.706 178.706 175.688 3.018 RESID 32 (P): CA 66.031 66.031 63.252 2.779 RESID 32 (P): CB 31.267 31.267 30.363 0.904 RESID 33 (A): N 119.040 119.040 121.658 -2.618 RESID 33 (A): HA 4.195 4.195 4.407 -0.212 RESID 33 (A): C 179.052 179.052 178.813 0.239 RESID 33 (A): CA 55.393 55.393 53.845 1.548 RESID 33 (A): CB 18.531 18.531 20.182 -1.651 RESID 33 (A): H 7.462 7.462 7.591 -0.129 RESID 34 (I): N 118.037 118.037 117.735 0.302 RESID 34 (I): HA 3.722 3.722 4.125 -0.403 RESID 34 (I): C 177.827 177.827 177.316 0.511 RESID 34 (I): CA 65.023 65.023 61.651 3.372 RESID 34 (I): CB 37.341 37.341 37.125 0.216 RESID 34 (I): H 8.176 8.176 7.514 0.662 RESID 35 (Y): N 118.783 118.783 118.686 0.097 RESID 35 (Y): HA 4.145 4.145 4.373 -0.228 RESID 35 (Y): C 178.062 178.062 176.216 1.846 RESID 35 (Y): CA 61.548 61.548 60.454 1.094 RESID 35 (Y): CB 37.742 37.742 37.936 -0.194 RESID 35 (Y): H 8.306 8.306 7.788 0.518 RESID 36 (M): N 118.068 118.068 115.890 2.178 RESID 36 (M): HA 4.317 4.317 4.666 -0.349 RESID 36 (M): C 178.183 178.183 177.156 1.027 RESID 36 (M): CA 58.533 58.533 55.464 3.069 RESID 36 (M): CB 32.288 32.288 33.060 -0.772 RESID 36 (M): H 8.090 8.090 7.599 0.491 RESID 37 (L): N 120.316 120.316 119.615 0.701 RESID 37 (L): HA 4.115 4.115 4.205 -0.090 RESID 37 (L): C 178.353 178.353 177.351 1.002 RESID 37 (L): CA 58.330 58.330 56.869 1.461 RESID 37 (L): CB 41.914 41.914 41.028 0.886 RESID 37 (L): H 8.106 8.106 7.847 0.259 RESID 38 (V): N 118.385 118.385 117.014 1.371 RESID 38 (V): HA 3.529 3.529 4.047 -0.518 RESID 38 (V): C 178.216 178.216 176.855 1.361 RESID 38 (V): CA 67.042 67.042 63.647 3.395 RESID 38 (V): CB 31.625 31.625 32.398 -0.773 RESID 38 (V): H 8.305 8.305 7.270 1.035 RESID 39 (F): N 120.216 120.216 122.318 -2.102 RESID 39 (F): HA 4.261 4.261 4.262 -0.001 RESID 39 (F): C 178.597 178.597 175.968 2.629 RESID 39 (F): CA 61.320 61.320 61.695 -0.375 RESID 39 (F): CB 38.889 38.889 39.712 -0.823 RESID 39 (F): H 8.196 8.196 8.141 0.055 RESID 40 (L): N 120.772 120.772 118.838 1.934 RESID 40 (L): HA 4.050 4.050 4.477 -0.427 RESID 40 (L): C 179.666 179.666 175.745 3.921 RESID 40 (L): CA 57.906 57.906 54.669 3.237 RESID 40 (L): CB 42.340 42.340 41.127 1.213 RESID 40 (L): H 8.452 8.452 7.732 0.720 RESID 41 (L): N 119.185 119.185 120.021 -0.836 RESID 41 (L): HA 4.099 4.099 4.500 -0.401 RESID 41 (L): C 178.878 178.878 177.917 0.961 RESID 41 (L): CA 57.386 57.386 55.363 2.023 RESID 41 (L): CB 41.855 41.855 43.901 -2.046 RESID 41 (L): H 8.435 8.435 7.271 1.164 RESID 42 (G): N 105.718 105.718 106.364 -0.646 RESID 42 (G): C 174.908 174.908 174.689 0.219 RESID 42 (G): CA 46.642 46.642 46.533 0.109 RESID 42 (G): H 8.208 8.208 7.910 0.298 RESID 43 (T): N 111.959 111.959 112.568 -0.609 RESID 43 (T): HA 4.348 4.348 4.352 -0.004 RESID 43 (T): C 175.665 175.665 174.378 1.287 RESID 43 (T): CA 63.097 63.097 62.594 0.503 RESID 43 (T): CB 69.867 69.867 70.051 -0.184 RESID 43 (T): H 7.789 7.789 7.540 0.249 RESID 44 (T): N 113.271 113.271 115.509 -2.238 RESID 44 (T): HA 4.308 4.308 3.910 0.398 RESID 44 (T): C 175.754 175.754 175.679 0.075 RESID 44 (T): CA 63.194 63.194 63.612 -0.418 RESID 44 (T): CB 70.171 70.171 67.715 2.456 RESID 44 (T): H 7.833 7.833 8.285 -0.452 RESID 45 (G): N 109.879 109.879 108.539 1.340 RESID 45 (G): C 175.221 175.221 175.092 0.129 RESID 45 (G): CA 46.539 46.539 45.516 1.024 RESID 45 (G): H 8.259 8.259 8.374 -0.115 RESID 46 (N): N 117.998 117.998 119.259 -1.261 RESID 46 (N): HA 4.612 4.612 4.801 -0.189 RESID 46 (N): C 176.215 176.215 175.809 0.406 RESID 46 (N): CA 54.840 54.840 54.424 0.416 RESID 46 (N): CB 38.566 38.566 38.962 -0.396 RESID 46 (N): H 8.235 8.235 8.656 -0.421 RESID 47 (G): N 106.990 106.990 107.478 -0.488 RESID 47 (G): C 174.659 174.659 174.298 0.361 RESID 47 (G): CA 46.979 46.979 45.722 1.257 RESID 47 (G): H 8.425 8.425 7.566 0.859 RESID 48 (L): N 120.699 120.699 120.014 0.685 RESID 48 (L): HA 4.300 4.300 4.799 -0.499 RESID 48 (L): C 179.482 179.482 176.531 2.951 RESID 48 (L): CA 57.445 57.445 55.444 2.001 RESID 48 (L): CB 41.566 41.566 42.023 -0.457 RESID 48 (L): H 7.956 7.956 7.995 -0.040 RESID 49 (V): N 120.101 120.101 116.780 3.321 RESID 49 (V): HA 3.879 3.879 4.103 -0.224 RESID 49 (V): C 177.535 177.535 176.117 1.418 RESID 49 (V): CA 65.862 65.862 63.628 2.234 RESID 49 (V): CB 31.779 31.779 32.912 -1.133 RESID 49 (V): H 7.919 7.919 7.710 0.209 RESID 50 (L): N 119.268 119.268 119.695 -0.427 RESID 50 (L): HA 4.043 4.043 4.438 -0.395 RESID 50 (L): CA 57.845 57.845 56.570 1.275 RESID 50 (L): CB 41.877 41.877 43.405 -1.528 RESID 50 (L): H 7.731 7.731 7.433 0.298 RESID 51 (W): N 118.033 118.033 121.502 -3.469 RESID 51 (W): HA 4.592 4.592 4.321 0.271 RESID 51 (W): C 177.302 177.302 176.622 0.680 RESID 51 (W): CA 59.789 59.789 59.953 -0.163 RESID 51 (W): CB 30.207 30.207 29.246 0.961 RESID 51 (W): H 8.070 8.070 7.580 0.490 RESID 52 (T): N 113.014 113.014 112.191 0.823 RESID 52 (T): HA 3.746 3.746 4.205 -0.459 RESID 52 (T): C 176.361 176.361 174.595 1.766 RESID 52 (T): CA 66.443 66.443 62.714 3.729 RESID 52 (T): CB 69.017 69.017 68.296 0.721 RESID 52 (T): H 8.101 8.101 7.776 0.325 RESID 53 (V): N 120.231 120.231 120.538 -0.307 RESID 53 (V): HA 3.678 3.678 3.767 -0.089 RESID 53 (V): C 177.482 177.482 176.611 0.871 RESID 53 (V): CA 66.158 66.158 63.652 2.506 RESID 53 (V): CB 31.767 31.767 32.454 -0.687 RESID 53 (V): H 7.905 7.905 7.476 0.429 RESID 54 (F): N 118.609 118.609 119.802 -1.193 RESID 54 (F): HA 4.233 4.233 4.284 -0.051 RESID 54 (F): CA 60.666 60.666 59.158 1.508 RESID 54 (F): CB 39.258 39.258 37.208 2.050 RESID 54 (F): H 8.025 8.025 8.082 -0.057 RESID 55 (R): N 117.305 117.305 119.461 -2.156 RESID 55 (R): HA 3.808 3.808 4.142 -0.334 RESID 55 (R): CA 57.710 57.710 57.093 0.617 RESID 55 (R): CB 29.663 29.663 31.034 -1.371 RESID 55 (R): H 8.025 8.025 7.640 0.385 RESID 56 (K): N 118.321 118.321 119.707 -1.386 RESID 56 (K): HA 4.170 4.170 4.200 -0.030 RESID 56 (K): CA 57.440 57.440 57.630 -0.190 RESID 56 (K): CB 32.929 32.929 31.825 1.104 RESID 56 (K): H 7.717 7.717 8.383 -0.666 RESID 57 (K): N 118.349 118.349 116.647 1.702 RESID 57 (K): HA 4.289 4.289 3.946 0.343 RESID 57 (K): C 176.891 176.891 176.566 0.325 RESID 57 (K): CA 56.373 56.373 56.395 -0.022 RESID 57 (K): CB 32.864 32.864 32.131 0.733 RESID 57 (K): H 7.872 7.872 7.322 0.550 RESID 58 (G): N 107.442 107.442 106.985 0.457 RESID 58 (G): C 173.263 173.263 173.951 -0.688 RESID 58 (G): CA 45.557 45.557 44.791 0.766 RESID 58 (G): H 8.060 8.060 7.193 0.867 RESID 59 (H): N 116.928 116.928 120.839 -3.911 RESID 59 (H): HA 4.668 4.668 4.215 0.453 RESID 59 (H): C 173.935 173.935 175.719 -1.784 RESID 59 (H): CA 55.085 55.085 59.244 -4.159 RESID 59 (H): CB 29.223 29.223 30.138 -0.915 RESID 59 (H): H 8.076 8.076 8.784 -0.708 RESID 60 (H): N 119.187 119.187 115.498 3.689 RESID 60 (H): HA 4.671 4.671 4.601 0.070 RESID 60 (H): C 173.926 173.926 174.657 -0.731 RESID 60 (H): CA 55.429 55.429 56.730 -1.302 RESID 60 (H): CB 29.157 29.157 31.891 -2.734 RESID 60 (H): H 8.547 8.547 8.031 0.516 RESID 61 (H): N 120.017 120.017 117.154 2.863 RESID 61 (H): HA 4.667 4.667 4.507 0.160 RESID 61 (H): C 173.994 173.994 173.667 0.327 RESID 61 (H): CA 55.433 55.433 55.940 -0.507 RESID 61 (H): CB 29.201 29.201 29.811 -0.610 RESID 61 (H): H 8.662 8.662 8.170 0.492 RESID 62 (H): N 120.463 120.463 124.335 -3.872 RESID 62 (H): HA 4.657 4.657 4.809 -0.152 RESID 62 (H): C 173.939 173.939 173.848 0.091 RESID 62 (H): CA 55.376 55.376 55.265 0.111 RESID 62 (H): CB 29.291 29.291 30.605 -1.314 RESID 62 (H): H 8.729 8.729 8.450 0.279 RESID 63 (H): N 120.370 120.370 117.976 2.394 RESID 63 (H): HA 4.658 4.658 4.660 -0.002 RESID 63 (H): C 173.564 173.564 174.919 -1.355 RESID 63 (H): CA 55.608 55.608 55.869 -0.261 RESID 63 (H): CB 29.365 29.365 30.253 -0.888 RESID 63 (H): H 8.619 8.619 8.748 -0.129 N HA C CA CB H RESID 3 (E): 0.393 0.122 -1.401 -1.206 -0.264 0.238 RESID 4 (G): 3.086 ----- -0.127 0.485 ----- -0.093 RESID 5 (G): 1.009 ----- 0.549 0.752 ----- 0.549 RESID 6 (D): -1.391 -0.065 -1.319 -0.596 -0.748 0.125 RESID 7 (F): 3.150 0.384 1.562 -0.791 1.554 0.463 RESID 8 (D): 0.859 -0.361 0.641 0.095 -1.109 0.002 RESID 9 (N): 0.656 0.306 -0.571 0.504 -1.652 0.231 RESID 10 (Y): 0.186 0.560 1.097 -2.568 1.402 -0.504 RESID 11 (Y): 4.306 0.373 -1.218 -0.476 3.236 0.231 RESID 12 (G): 4.607 ----- -0.140 -0.521 ----- -1.054 RESID 13 (A): 0.492 0.334 1.674 0.444 -0.293 0.393 RESID 14 (D): 0.770 0.285 0.436 -0.505 0.081 -0.166 RESID 15 (N): 3.136 0.100 -0.539 -0.429 0.742 -0.013 RESID 16 (Q): 2.723 -0.090 0.762 0.104 1.001 -0.194 RESID 17 (S): 5.921 0.110 -0.031 0.513 -0.076 0.724 RESID 18 (E): 1.546 0.224 0.477 -1.870 0.862 -0.390 RESID 19 (C): 2.749 -0.196 0.350 0.386 -0.650 0.525 RESID 20 (E): 2.800 0.331 0.313 -1.333 1.229 -0.321 RESID 21 (Y): 4.844 0.322 1.196 -0.473 1.941 0.078 RESID 22 (T): 7.849 0.155 0.292 -1.113 1.768 -0.509 RESID 23 (D): 2.096 -0.071 -1.610 -1.082 -1.458 0.235 RESID 24 (W): 1.965 -0.230 1.068 -0.573 0.363 -0.011 RESID 25 (K): 4.987 0.113 1.663 3.189 1.242 0.768 RESID 26 (S): -1.451 0.342 0.536 -0.597 1.160 0.423 RESID 27 (S): -3.101 -0.173 0.601 0.938 0.026 -0.058 RESID 28 (G): 0.477 ----- 0.432 0.081 ----- 0.044 RESID 29 (A): 0.483 -0.197 1.041 0.940 0.464 0.170 RESID 30 (L): 4.718 -0.512 ----- 1.384 -0.652 0.285 RESID 31 (I): -5.537 -0.158 ----- 0.781 -0.859 -0.046 RESID 32 (P): ----- -0.183 3.018 2.779 0.904 ----- RESID 33 (A): -2.618 -0.212 0.239 1.548 -1.651 -0.129 RESID 34 (I): 0.302 -0.403 0.511 3.372 0.216 0.662 RESID 35 (Y): 0.097 -0.228 1.846 1.094 -0.194 0.518 RESID 36 (M): 2.178 -0.349 1.027 3.069 -0.772 0.491 RESID 37 (L): 0.701 -0.090 1.002 1.461 0.886 0.259 RESID 38 (V): 1.371 -0.518 1.361 3.395 -0.773 1.035 RESID 39 (F): -2.102 -0.001 2.629 -0.375 -0.823 0.055 RESID 40 (L): 1.934 -0.427 3.921 3.237 1.213 0.720 RESID 41 (L): -0.836 -0.401 0.961 2.023 -2.046 1.164 RESID 42 (G): -0.646 ----- 0.219 0.109 ----- 0.298 RESID 43 (T): -0.609 -0.004 1.287 0.503 -0.184 0.249 RESID 44 (T): -2.238 0.398 0.075 -0.418 2.456 -0.452 RESID 45 (G): 1.340 ----- 0.129 1.024 ----- -0.115 RESID 46 (N): -1.261 -0.189 0.406 0.416 -0.396 -0.421 RESID 47 (G): -0.488 ----- 0.361 1.257 ----- 0.859 RESID 48 (L): 0.685 -0.499 2.951 2.001 -0.457 -0.040 RESID 49 (V): 3.321 -0.224 1.418 2.234 -1.133 0.209 RESID 50 (L): -0.427 -0.395 ----- 1.275 -1.528 0.298 RESID 51 (W): -3.469 0.271 0.680 -0.163 0.961 0.490 RESID 52 (T): 0.823 -0.459 1.766 3.729 0.721 0.325 RESID 53 (V): -0.307 -0.089 0.871 2.506 -0.687 0.429 RESID 54 (F): -1.193 -0.051 ----- 1.508 2.050 -0.057 RESID 55 (R): -2.156 -0.334 ----- 0.617 -1.371 0.385 RESID 56 (K): -1.386 -0.030 ----- -0.190 1.104 -0.666 RESID 57 (K): 1.702 0.343 0.325 -0.022 0.733 0.550 RESID 58 (G): 0.457 ----- -0.688 0.766 ----- 0.867 RESID 59 (H): -3.911 0.453 -1.784 -4.159 -0.915 -0.708 RESID 60 (H): 3.689 0.070 -0.731 -1.302 -2.734 0.516 RESID 61 (H): 2.863 0.160 0.327 -0.507 -0.610 0.492 RESID 62 (H): -3.872 -0.152 0.091 0.111 -1.314 0.279 RESID 63 (H): 2.394 -0.002 -1.355 -0.261 -0.888 -0.129 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 61 Average Difference: -0.871 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 65 Average Difference: 0.017 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 56 Average Difference: -0.539 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 62 Average Difference: -0.464 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 54 Average Difference: -0.059 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 61 Average Difference: -0.176 +/- 0.435 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 119.914 3.631 RESID 2 (E): HA 4.386 4.386 4.044 0.342 RESID 2 (E): C 175.742 175.742 175.562 0.180 RESID 2 (E): CA 56.363 56.363 56.738 -0.375 RESID 2 (E): CB 29.755 29.755 29.935 -0.180 RESID 2 (E): H 8.765 8.765 8.426 0.339 RESID 3 (E): N 122.227 122.227 123.978 -1.751 RESID 3 (E): HA 4.333 4.333 4.398 -0.065 RESID 3 (E): C 176.636 176.636 176.894 -0.258 RESID 3 (E): CA 56.488 56.488 56.848 -0.360 RESID 3 (E): CB 29.757 29.757 30.336 -0.579 RESID 3 (E): H 8.550 8.550 8.717 -0.167 RESID 4 (G): N 110.108 110.108 108.195 1.913 RESID 4 (G): C 174.548 174.548 174.034 0.514 RESID 4 (G): CA 45.475 45.475 44.880 0.595 RESID 4 (G): H 8.453 8.453 8.040 0.412 RESID 5 (G): N 108.466 108.466 108.763 -0.297 RESID 5 (G): C 173.790 173.790 173.090 0.700 RESID 5 (G): CA 45.364 45.364 44.821 0.543 RESID 5 (G): H 8.168 8.168 7.887 0.281 RESID 6 (D): N 119.764 119.764 118.378 1.386 RESID 6 (D): HA 4.583 4.583 4.675 -0.092 RESID 6 (D): C 175.811 175.811 175.792 0.019 RESID 6 (D): CA 53.992 53.992 54.480 -0.488 RESID 6 (D): CB 40.257 40.257 42.963 -2.706 RESID 6 (D): H 8.187 8.187 8.238 -0.051 RESID 7 (F): N 119.941 119.941 118.772 1.169 RESID 7 (F): HA 4.566 4.566 5.083 -0.517 RESID 7 (F): C 175.636 175.636 173.605 2.031 RESID 7 (F): CA 58.071 58.071 56.997 1.074 RESID 7 (F): CB 39.319 39.319 39.646 -0.327 RESID 7 (F): H 8.103 8.103 7.132 0.971 RESID 8 (D): N 120.418 120.418 119.077 1.341 RESID 8 (D): HA 4.537 4.537 4.475 0.062 RESID 8 (D): C 175.548 175.548 174.396 1.152 RESID 8 (D): CA 54.373 54.373 54.475 -0.102 RESID 8 (D): CB 40.386 40.386 40.905 -0.519 RESID 8 (D): H 8.177 8.177 7.807 0.370 RESID 9 (N): N 118.260 118.260 118.659 -0.399 RESID 9 (N): HA 4.587 4.587 4.494 0.093 RESID 9 (N): C 174.782 174.782 174.054 0.728 RESID 9 (N): CA 53.397 53.397 52.723 0.674 RESID 9 (N): CB 38.762 38.762 38.402 0.360 RESID 9 (N): H 8.057 8.057 7.729 0.328 RESID 10 (Y): N 120.145 120.145 113.357 6.788 RESID 10 (Y): HA 4.439 4.439 3.892 0.547 RESID 10 (Y): C 175.520 175.520 175.108 0.412 RESID 10 (Y): CA 58.369 58.369 57.586 0.783 RESID 10 (Y): CB 38.749 38.749 35.599 3.151 RESID 10 (Y): H 7.951 7.951 7.720 0.231 RESID 11 (Y): N 121.223 121.223 117.662 3.561 RESID 11 (Y): HA 4.499 4.499 4.180 0.319 RESID 11 (Y): C 175.974 175.974 177.113 -1.139 RESID 11 (Y): CA 58.073 58.073 56.396 1.677 RESID 11 (Y): CB 38.671 38.671 35.986 2.685 RESID 11 (Y): H 7.971 7.971 6.932 1.039 RESID 12 (G): N 109.861 109.861 110.452 -0.591 RESID 12 (G): C 173.775 173.775 173.744 0.031 RESID 12 (G): CA 45.380 45.380 45.144 0.236 RESID 12 (G): H 7.769 7.769 8.366 -0.597 RESID 13 (A): N 123.378 123.378 122.644 0.734 RESID 13 (A): HA 4.302 4.302 4.525 -0.223 RESID 13 (A): C 177.509 177.509 174.786 2.723 RESID 13 (A): CA 52.627 52.627 52.362 0.265 RESID 13 (A): CB 19.444 19.444 20.963 -1.519 RESID 13 (A): H 7.975 7.975 7.941 0.034 RESID 14 (D): N 118.494 118.494 118.356 0.138 RESID 14 (D): HA 4.634 4.634 4.784 -0.150 RESID 14 (D): C 175.747 175.747 173.950 1.797 RESID 14 (D): CA 54.002 54.002 54.226 -0.224 RESID 14 (D): CB 40.162 40.162 40.910 -0.748 RESID 14 (D): H 8.307 8.307 8.482 -0.175 RESID 15 (N): N 118.834 118.834 118.406 0.428 RESID 15 (N): HA 4.662 4.662 4.634 0.028 RESID 15 (N): C 175.258 175.258 173.936 1.322 RESID 15 (N): CA 53.515 53.515 53.363 0.152 RESID 15 (N): CB 38.757 38.757 38.948 -0.191 RESID 15 (N): H 8.221 8.221 7.810 0.411 RESID 16 (Q): N 120.413 120.413 119.378 1.035 RESID 16 (Q): HA 4.355 4.355 4.133 0.222 RESID 16 (Q): C 176.096 176.096 174.494 1.602 RESID 16 (Q): CA 56.240 56.240 57.077 -0.837 RESID 16 (Q): CB 29.370 29.370 27.254 2.116 RESID 16 (Q): H 8.295 8.295 8.370 -0.075 RESID 17 (S): N 116.692 116.692 112.201 4.491 RESID 17 (S): HA 4.428 4.428 4.206 0.222 RESID 17 (S): C 174.523 174.523 173.496 1.027 RESID 17 (S): CA 58.683 58.683 58.708 -0.025 RESID 17 (S): CB 63.794 63.794 63.150 0.644 RESID 17 (S): H 8.267 8.267 8.347 -0.080 RESID 18 (E): N 122.142 122.142 119.165 2.977 RESID 18 (E): HA 4.363 4.363 4.280 0.083 RESID 18 (E): C 175.937 175.937 176.344 -0.407 RESID 18 (E): CA 56.305 56.305 57.461 -1.155 RESID 18 (E): CB 29.506 29.506 31.181 -1.675 RESID 18 (E): H 8.330 8.330 8.128 0.202 RESID 19 (C): N 120.077 120.077 119.868 0.209 RESID 19 (C): HA 4.432 4.432 4.813 -0.381 RESID 19 (C): C 174.442 174.442 173.416 1.026 RESID 19 (C): CA 58.613 58.613 58.799 -0.186 RESID 19 (C): CB 27.999 27.999 29.178 -1.179 RESID 19 (C): H 8.276 8.276 8.353 -0.077 RESID 20 (E): N 123.369 123.369 119.457 3.912 RESID 20 (E): HA 4.303 4.303 4.523 -0.220 RESID 20 (E): C 175.858 175.858 175.510 0.348 RESID 20 (E): CA 56.457 56.457 56.731 -0.274 RESID 20 (E): CB 29.150 29.150 30.282 -1.132 RESID 20 (E): H 8.400 8.400 8.511 -0.111 RESID 21 (Y): N 119.980 119.980 119.341 0.639 RESID 21 (Y): HA 4.544 4.544 4.599 -0.055 RESID 21 (Y): C 175.669 175.669 176.193 -0.524 RESID 21 (Y): CA 58.103 58.103 59.927 -1.824 RESID 21 (Y): CB 38.677 38.677 39.356 -0.679 RESID 21 (Y): H 7.991 7.991 8.145 -0.154 RESID 22 (T): N 113.984 113.984 110.948 3.036 RESID 22 (T): HA 4.164 4.164 4.751 -0.587 RESID 22 (T): C 174.259 174.259 174.047 0.212 RESID 22 (T): CA 62.381 62.381 62.517 -0.136 RESID 22 (T): CB 69.551 69.551 70.097 -0.545 RESID 22 (T): H 7.821 7.821 8.055 -0.234 RESID 23 (D): N 121.930 121.930 121.812 0.118 RESID 23 (D): HA 4.671 4.671 5.001 -0.330 RESID 23 (D): C 176.164 176.164 176.197 -0.033 RESID 23 (D): CA 53.681 53.681 54.288 -0.607 RESID 23 (D): CB 39.606 39.606 42.409 -2.803 RESID 23 (D): H 8.106 8.106 8.738 -0.632 RESID 24 (W): N 121.947 121.947 118.225 3.722 RESID 24 (W): HA 4.482 4.482 4.690 -0.208 RESID 24 (W): C 176.496 176.496 175.228 1.268 RESID 24 (W): CA 58.238 58.238 57.911 0.327 RESID 24 (W): CB 29.189 29.189 28.984 0.205 RESID 24 (W): H 7.991 7.991 8.360 -0.369 RESID 25 (K): N 119.673 119.673 115.687 3.986 RESID 25 (K): HA 3.989 3.989 4.279 -0.290 RESID 25 (K): C 176.770 176.770 174.708 2.062 RESID 25 (K): CA 57.467 57.467 55.356 2.111 RESID 25 (K): CB 31.953 31.953 31.072 0.881 RESID 25 (K): H 7.588 7.588 7.474 0.114 RESID 26 (S): N 114.157 114.157 114.795 -0.638 RESID 26 (S): HA 4.462 4.462 4.554 -0.092 RESID 26 (S): C 175.126 175.126 175.584 -0.458 RESID 26 (S): CA 58.673 58.673 58.350 0.323 RESID 26 (S): CB 63.801 63.801 64.184 -0.383 RESID 26 (S): H 7.823 7.823 7.575 0.248 RESID 27 (S): N 117.353 117.353 119.502 -2.149 RESID 27 (S): HA 4.288 4.288 4.345 -0.057 RESID 27 (S): C 175.598 175.598 174.306 1.292 RESID 27 (S): CA 60.216 60.216 60.224 -0.008 RESID 27 (S): CB 63.684 63.684 63.274 0.410 RESID 27 (S): H 8.178 8.178 8.222 -0.044 RESID 28 (G): N 110.249 110.249 106.084 4.165 RESID 28 (G): C 174.667 174.667 173.580 1.087 RESID 28 (G): CA 46.276 46.276 44.874 1.402 RESID 28 (G): H 8.359 8.359 7.856 0.503 RESID 29 (A): N 121.959 121.959 122.352 -0.393 RESID 29 (A): HA 4.328 4.328 4.466 -0.138 RESID 29 (A): C 177.873 177.873 177.062 0.811 RESID 29 (A): CA 53.261 53.261 53.604 -0.343 RESID 29 (A): CB 19.637 19.637 19.574 0.063 RESID 29 (A): H 7.931 7.931 7.636 0.295 RESID 30 (L): N 117.460 117.460 113.193 4.267 RESID 30 (L): HA 4.208 4.208 4.468 -0.260 RESID 30 (L): CA 57.392 57.392 55.499 1.893 RESID 30 (L): CB 42.605 42.605 41.884 0.721 RESID 30 (L): H 7.924 7.924 7.592 0.332 RESID 31 (I): N 117.379 117.379 122.536 -5.157 RESID 31 (I): HA 3.923 3.923 3.959 -0.036 RESID 31 (I): CA 66.011 66.011 63.885 2.126 RESID 31 (I): CB 35.223 35.223 35.862 -0.639 RESID 31 (I): H 8.100 8.100 8.125 -0.025 RESID 32 (P): HA 4.318 4.318 4.548 -0.230 RESID 32 (P): C 178.706 178.706 176.198 2.508 RESID 32 (P): CA 66.031 66.031 63.693 2.338 RESID 32 (P): CB 31.267 31.267 30.854 0.413 RESID 33 (A): N 119.040 119.040 121.160 -2.120 RESID 33 (A): HA 4.195 4.195 4.346 -0.151 RESID 33 (A): C 179.052 179.052 177.408 1.644 RESID 33 (A): CA 55.393 55.393 53.210 2.183 RESID 33 (A): CB 18.531 18.531 19.498 -0.968 RESID 33 (A): H 7.462 7.462 7.759 -0.297 RESID 34 (I): N 118.037 118.037 113.618 4.419 RESID 34 (I): HA 3.722 3.722 4.289 -0.567 RESID 34 (I): C 177.827 177.827 177.578 0.249 RESID 34 (I): CA 65.023 65.023 62.156 2.867 RESID 34 (I): CB 37.341 37.341 38.925 -1.584 RESID 34 (I): H 8.176 8.176 7.410 0.766 RESID 35 (Y): N 118.783 118.783 121.427 -2.644 RESID 35 (Y): HA 4.145 4.145 4.144 0.001 RESID 35 (Y): C 178.062 178.062 178.047 0.015 RESID 35 (Y): CA 61.548 61.548 62.482 -0.934 RESID 35 (Y): CB 37.742 37.742 37.789 -0.048 RESID 35 (Y): H 8.306 8.306 7.978 0.328 RESID 36 (M): N 118.068 118.068 115.644 2.424 RESID 36 (M): HA 4.317 4.317 4.350 -0.033 RESID 36 (M): C 178.183 178.183 177.735 0.448 RESID 36 (M): CA 58.533 58.533 57.468 1.065 RESID 36 (M): CB 32.288 32.288 31.768 0.519 RESID 36 (M): H 8.090 8.090 7.995 0.095 RESID 37 (L): N 120.316 120.316 119.058 1.258 RESID 37 (L): HA 4.115 4.115 4.190 -0.075 RESID 37 (L): C 178.353 178.353 177.249 1.104 RESID 37 (L): CA 58.330 58.330 56.282 2.049 RESID 37 (L): CB 41.914 41.914 42.149 -0.235 RESID 37 (L): H 8.106 8.106 8.488 -0.382 RESID 38 (V): N 118.385 118.385 116.122 2.263 RESID 38 (V): HA 3.529 3.529 4.167 -0.638 RESID 38 (V): C 178.216 178.216 177.188 1.028 RESID 38 (V): CA 67.042 67.042 63.408 3.634 RESID 38 (V): CB 31.625 31.625 31.863 -0.239 RESID 38 (V): H 8.305 8.305 7.423 0.882 RESID 39 (F): N 120.216 120.216 123.180 -2.964 RESID 39 (F): HA 4.261 4.261 4.059 0.202 RESID 39 (F): C 178.597 178.597 175.967 2.630 RESID 39 (F): CA 61.320 61.320 62.983 -1.663 RESID 39 (F): CB 38.889 38.889 39.515 -0.626 RESID 39 (F): H 8.196 8.196 8.101 0.095 RESID 40 (L): N 120.772 120.772 118.342 2.430 RESID 40 (L): HA 4.050 4.050 4.389 -0.339 RESID 40 (L): C 179.666 179.666 175.627 4.039 RESID 40 (L): CA 57.906 57.906 54.617 3.289 RESID 40 (L): CB 42.340 42.340 41.087 1.253 RESID 40 (L): H 8.452 8.452 7.634 0.818 RESID 41 (L): N 119.185 119.185 121.282 -2.097 RESID 41 (L): HA 4.099 4.099 4.565 -0.466 RESID 41 (L): C 178.878 178.878 176.895 1.983 RESID 41 (L): CA 57.386 57.386 56.261 1.125 RESID 41 (L): CB 41.855 41.855 43.410 -1.555 RESID 41 (L): H 8.435 8.435 7.702 0.733 RESID 42 (G): N 105.718 105.718 108.391 -2.673 RESID 42 (G): C 174.908 174.908 173.761 1.147 RESID 42 (G): CA 46.642 46.642 46.596 0.045 RESID 42 (G): H 8.208 8.208 8.180 0.028 RESID 43 (T): N 111.959 111.959 111.630 0.329 RESID 43 (T): HA 4.348 4.348 4.299 0.049 RESID 43 (T): C 175.665 175.665 174.069 1.596 RESID 43 (T): CA 63.097 63.097 62.156 0.941 RESID 43 (T): CB 69.867 69.867 69.419 0.448 RESID 43 (T): H 7.789 7.789 7.080 0.709 RESID 44 (T): N 113.271 113.271 114.533 -1.262 RESID 44 (T): HA 4.308 4.308 3.748 0.560 RESID 44 (T): C 175.754 175.754 175.292 0.462 RESID 44 (T): CA 63.194 63.194 63.416 -0.223 RESID 44 (T): CB 70.171 70.171 67.910 2.261 RESID 44 (T): H 7.833 7.833 8.329 -0.496 RESID 45 (G): N 109.879 109.879 109.088 0.791 RESID 45 (G): C 175.221 175.221 175.233 -0.012 RESID 45 (G): CA 46.539 46.539 45.359 1.180 RESID 45 (G): H 8.259 8.259 7.627 0.632 RESID 46 (N): N 117.998 117.998 123.163 -5.165 RESID 46 (N): HA 4.612 4.612 4.498 0.114 RESID 46 (N): C 176.215 176.215 177.084 -0.869 RESID 46 (N): CA 54.840 54.840 55.256 -0.416 RESID 46 (N): CB 38.566 38.566 38.388 0.178 RESID 46 (N): H 8.235 8.235 8.288 -0.053 RESID 47 (G): N 106.990 106.990 105.742 1.248 RESID 47 (G): C 174.659 174.659 174.998 -0.339 RESID 47 (G): CA 46.979 46.979 45.890 1.089 RESID 47 (G): H 8.425 8.425 8.152 0.273 RESID 48 (L): N 120.699 120.699 120.768 -0.069 RESID 48 (L): HA 4.300 4.300 4.509 -0.209 RESID 48 (L): C 179.482 179.482 176.961 2.521 RESID 48 (L): CA 57.445 57.445 55.177 2.268 RESID 48 (L): CB 41.566 41.566 42.043 -0.477 RESID 48 (L): H 7.956 7.956 7.795 0.161 RESID 49 (V): N 120.101 120.101 119.461 0.640 RESID 49 (V): HA 3.879 3.879 4.049 -0.170 RESID 49 (V): C 177.535 177.535 177.496 0.039 RESID 49 (V): CA 65.862 65.862 64.930 0.932 RESID 49 (V): CB 31.779 31.779 32.616 -0.837 RESID 49 (V): H 7.919 7.919 7.780 0.139 RESID 50 (L): N 119.268 119.268 117.631 1.637 RESID 50 (L): HA 4.043 4.043 4.291 -0.248 RESID 50 (L): CA 57.845 57.845 57.176 0.669 RESID 50 (L): CB 41.877 41.877 41.401 0.476 RESID 50 (L): H 7.731 7.731 7.567 0.164 RESID 51 (W): N 118.033 118.033 119.093 -1.060 RESID 51 (W): HA 4.592 4.592 4.537 0.055 RESID 51 (W): C 177.302 177.302 176.121 1.181 RESID 51 (W): CA 59.789 59.789 59.234 0.555 RESID 51 (W): CB 30.207 30.207 28.495 1.712 RESID 51 (W): H 8.070 8.070 8.209 -0.139 RESID 52 (T): N 113.014 113.014 110.826 2.188 RESID 52 (T): HA 3.746 3.746 4.496 -0.750 RESID 52 (T): C 176.361 176.361 174.143 2.218 RESID 52 (T): CA 66.443 66.443 61.244 5.199 RESID 52 (T): CB 69.017 69.017 69.725 -0.709 RESID 52 (T): H 8.101 8.101 7.614 0.487 RESID 53 (V): N 120.231 120.231 119.008 1.223 RESID 53 (V): HA 3.678 3.678 4.141 -0.464 RESID 53 (V): C 177.482 177.482 175.852 1.630 RESID 53 (V): CA 66.158 66.158 63.731 2.427 RESID 53 (V): CB 31.767 31.767 33.694 -1.927 RESID 53 (V): H 7.905 7.905 7.830 0.075 RESID 54 (F): N 118.609 118.609 118.995 -0.386 RESID 54 (F): HA 4.233 4.233 4.574 -0.341 RESID 54 (F): CA 60.666 60.666 59.678 0.988 RESID 54 (F): CB 39.258 39.258 40.209 -0.951 RESID 54 (F): H 8.025 8.025 8.223 -0.198 RESID 55 (R): N 117.305 117.305 118.954 -1.649 RESID 55 (R): HA 3.808 3.808 4.075 -0.267 RESID 55 (R): CA 57.710 57.710 57.644 0.066 RESID 55 (R): CB 29.663 29.663 30.055 -0.392 RESID 55 (R): H 8.025 8.025 7.650 0.375 RESID 56 (K): N 118.321 118.321 118.605 -0.284 RESID 56 (K): HA 4.170 4.170 3.860 0.310 RESID 56 (K): CA 57.440 57.440 59.047 -1.607 RESID 56 (K): CB 32.929 32.929 31.769 1.160 RESID 56 (K): H 7.717 7.717 8.532 -0.815 RESID 57 (K): N 118.349 118.349 115.807 2.542 RESID 57 (K): HA 4.289 4.289 4.171 0.118 RESID 57 (K): C 176.891 176.891 176.941 -0.050 RESID 57 (K): CA 56.373 56.373 57.279 -0.906 RESID 57 (K): CB 32.864 32.864 32.234 0.630 RESID 57 (K): H 7.872 7.872 8.090 -0.218 RESID 58 (G): N 107.442 107.442 106.600 0.842 RESID 58 (G): C 173.263 173.263 173.439 -0.176 RESID 58 (G): CA 45.557 45.557 44.652 0.905 RESID 58 (G): H 8.060 8.060 7.901 0.159 RESID 59 (H): N 116.928 116.928 120.457 -3.529 RESID 59 (H): HA 4.668 4.668 3.698 0.970 RESID 59 (H): C 173.935 173.935 175.104 -1.169 RESID 59 (H): CA 55.085 55.085 58.637 -3.552 RESID 59 (H): CB 29.223 29.223 29.049 0.174 RESID 59 (H): H 8.076 8.076 8.431 -0.355 RESID 60 (H): N 119.187 119.187 115.898 3.289 RESID 60 (H): HA 4.671 4.671 4.687 -0.016 RESID 60 (H): C 173.926 173.926 173.413 0.513 RESID 60 (H): CA 55.429 55.429 55.308 0.121 RESID 60 (H): CB 29.157 29.157 31.653 -2.496 RESID 60 (H): H 8.547 8.547 8.311 0.236 RESID 61 (H): N 120.017 120.017 118.149 1.868 RESID 61 (H): HA 4.667 4.667 4.326 0.341 RESID 61 (H): C 173.994 173.994 174.891 -0.897 RESID 61 (H): CA 55.433 55.433 56.864 -1.431 RESID 61 (H): CB 29.201 29.201 27.579 1.622 RESID 61 (H): H 8.662 8.662 7.464 1.198 RESID 62 (H): N 120.463 120.463 117.427 3.036 RESID 62 (H): HA 4.657 4.657 4.020 0.637 RESID 62 (H): C 173.939 173.939 174.464 -0.525 RESID 62 (H): CA 55.376 55.376 58.541 -3.164 RESID 62 (H): CB 29.291 29.291 29.588 -0.297 RESID 62 (H): H 8.729 8.729 8.819 -0.090 RESID 63 (H): N 120.370 120.370 117.143 3.227 RESID 63 (H): HA 4.658 4.658 4.726 -0.068 RESID 63 (H): C 173.564 173.564 174.029 -0.465 RESID 63 (H): CA 55.608 55.608 55.062 0.546 RESID 63 (H): CB 29.365 29.365 32.442 -3.077 RESID 63 (H): H 8.619 8.619 8.452 0.167 N HA C CA CB H RESID 3 (E): -1.751 -0.065 -0.258 -0.360 -0.579 -0.167 RESID 4 (G): 1.913 ----- 0.514 0.595 ----- 0.412 RESID 5 (G): -0.297 ----- 0.700 0.543 ----- 0.281 RESID 6 (D): 1.386 -0.092 0.019 -0.488 -2.706 -0.051 RESID 7 (F): 1.169 -0.517 2.031 1.074 -0.327 0.971 RESID 8 (D): 1.341 0.062 1.152 -0.102 -0.519 0.370 RESID 9 (N): -0.399 0.093 0.728 0.674 0.360 0.328 RESID 10 (Y): 6.788 0.547 0.412 0.783 3.151 0.231 RESID 11 (Y): 3.561 0.319 -1.139 1.677 2.685 1.039 RESID 12 (G): -0.591 ----- 0.031 0.236 ----- -0.597 RESID 13 (A): 0.734 -0.223 2.723 0.265 -1.519 0.034 RESID 14 (D): 0.138 -0.150 1.797 -0.224 -0.748 -0.175 RESID 15 (N): 0.428 0.028 1.322 0.152 -0.191 0.411 RESID 16 (Q): 1.035 0.222 1.602 -0.837 2.116 -0.075 RESID 17 (S): 4.491 0.222 1.027 -0.025 0.644 -0.080 RESID 18 (E): 2.977 0.083 -0.407 -1.155 -1.675 0.202 RESID 19 (C): 0.209 -0.381 1.026 -0.186 -1.179 -0.077 RESID 20 (E): 3.912 -0.220 0.348 -0.274 -1.132 -0.111 RESID 21 (Y): 0.639 -0.055 -0.524 -1.824 -0.679 -0.154 RESID 22 (T): 3.036 -0.587 0.212 -0.136 -0.545 -0.234 RESID 23 (D): 0.118 -0.330 -0.033 -0.607 -2.803 -0.632 RESID 24 (W): 3.722 -0.208 1.268 0.327 0.205 -0.369 RESID 25 (K): 3.986 -0.290 2.062 2.111 0.881 0.114 RESID 26 (S): -0.638 -0.092 -0.458 0.323 -0.383 0.248 RESID 27 (S): -2.149 -0.057 1.292 -0.008 0.410 -0.044 RESID 28 (G): 4.165 ----- 1.087 1.402 ----- 0.503 RESID 29 (A): -0.393 -0.138 0.811 -0.343 0.063 0.295 RESID 30 (L): 4.267 -0.260 ----- 1.893 0.721 0.332 RESID 31 (I): -5.157 -0.036 ----- 2.126 -0.639 -0.025 RESID 32 (P): ----- -0.230 2.508 2.338 0.413 ----- RESID 33 (A): -2.120 -0.151 1.644 2.183 -0.968 -0.297 RESID 34 (I): 4.419 -0.567 0.249 2.867 -1.584 0.766 RESID 35 (Y): -2.644 0.001 0.015 -0.934 -0.048 0.328 RESID 36 (M): 2.424 -0.033 0.448 1.065 0.519 0.095 RESID 37 (L): 1.258 -0.075 1.104 2.049 -0.235 -0.382 RESID 38 (V): 2.263 -0.638 1.028 3.634 -0.239 0.882 RESID 39 (F): -2.964 0.202 2.630 -1.663 -0.626 0.095 RESID 40 (L): 2.430 -0.339 4.039 3.289 1.253 0.818 RESID 41 (L): -2.097 -0.466 1.983 1.125 -1.555 0.733 RESID 42 (G): -2.673 ----- 1.147 0.045 ----- 0.028 RESID 43 (T): 0.329 0.049 1.596 0.941 0.448 0.709 RESID 44 (T): -1.262 0.560 0.462 -0.223 2.261 -0.496 RESID 45 (G): 0.791 ----- -0.012 1.180 ----- 0.632 RESID 46 (N): -5.165 0.114 -0.869 -0.416 0.178 -0.053 RESID 47 (G): 1.248 ----- -0.339 1.089 ----- 0.273 RESID 48 (L): -0.069 -0.209 2.521 2.268 -0.477 0.161 RESID 49 (V): 0.640 -0.170 0.039 0.932 -0.837 0.139 RESID 50 (L): 1.637 -0.248 ----- 0.669 0.476 0.164 RESID 51 (W): -1.060 0.055 1.181 0.555 1.712 -0.139 RESID 52 (T): 2.188 -0.750 2.218 5.199 -0.709 0.487 RESID 53 (V): 1.223 -0.464 1.630 2.427 -1.927 0.075 RESID 54 (F): -0.386 -0.341 ----- 0.988 -0.951 -0.198 RESID 55 (R): -1.649 -0.267 ----- 0.066 -0.392 0.375 RESID 56 (K): -0.284 0.310 ----- -1.607 1.160 -0.815 RESID 57 (K): 2.542 0.118 -0.050 -0.906 0.630 -0.218 RESID 58 (G): 0.842 ----- -0.176 0.905 ----- 0.159 RESID 59 (H): -3.529 0.970 -1.169 -3.552 0.174 -0.355 RESID 60 (H): 3.289 -0.016 0.513 0.121 -2.496 0.236 RESID 61 (H): 1.868 0.341 -0.897 -1.431 1.622 1.198 RESID 62 (H): 3.036 0.637 -0.525 -3.164 -0.297 -0.090 RESID 63 (H): 3.227 -0.068 -0.465 0.546 -3.077 0.167 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 61 Average Difference: -0.853 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 65 Average Difference: 0.061 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 56 Average Difference: -0.750 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 62 Average Difference: -0.481 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 54 Average Difference: 0.188 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 61 Average Difference: -0.144 +/- 0.414 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.179 3.366 RESID 2 (E): HA 4.386 4.386 4.655 -0.269 RESID 2 (E): C 175.742 175.742 175.767 -0.025 RESID 2 (E): CA 56.363 56.363 57.099 -0.736 RESID 2 (E): CB 29.755 29.755 30.581 -0.826 RESID 2 (E): H 8.765 8.765 8.934 -0.169 RESID 3 (E): N 122.227 122.227 118.751 3.476 RESID 3 (E): HA 4.333 4.333 4.497 -0.164 RESID 3 (E): C 176.636 176.636 175.393 1.243 RESID 3 (E): CA 56.488 56.488 56.636 -0.148 RESID 3 (E): CB 29.757 29.757 30.298 -0.541 RESID 3 (E): H 8.550 8.550 8.235 0.315 RESID 4 (G): N 110.108 110.108 111.994 -1.886 RESID 4 (G): C 174.548 174.548 174.902 -0.354 RESID 4 (G): CA 45.475 45.475 45.009 0.466 RESID 4 (G): H 8.453 8.453 8.470 -0.017 RESID 5 (G): N 108.466 108.466 110.276 -1.810 RESID 5 (G): C 173.790 173.790 175.310 -1.520 RESID 5 (G): CA 45.364 45.364 45.232 0.132 RESID 5 (G): H 8.168 8.168 8.379 -0.211 RESID 6 (D): N 119.764 119.764 118.707 1.057 RESID 6 (D): HA 4.583 4.583 4.146 0.437 RESID 6 (D): C 175.811 175.811 175.385 0.426 RESID 6 (D): CA 53.992 53.992 54.803 -0.811 RESID 6 (D): CB 40.257 40.257 40.218 0.039 RESID 6 (D): H 8.187 8.187 8.484 -0.297 RESID 7 (F): N 119.941 119.941 115.411 4.530 RESID 7 (F): HA 4.566 4.566 4.799 -0.233 RESID 7 (F): C 175.636 175.636 174.377 1.259 RESID 7 (F): CA 58.071 58.071 56.746 1.325 RESID 7 (F): CB 39.319 39.319 38.772 0.547 RESID 7 (F): H 8.103 8.103 7.571 0.532 RESID 8 (D): N 120.418 120.418 121.290 -0.872 RESID 8 (D): HA 4.537 4.537 4.951 -0.414 RESID 8 (D): C 175.548 175.548 174.853 0.695 RESID 8 (D): CA 54.373 54.373 54.068 0.305 RESID 8 (D): CB 40.386 40.386 41.713 -1.327 RESID 8 (D): H 8.177 8.177 7.829 0.348 RESID 9 (N): N 118.260 118.260 117.362 0.898 RESID 9 (N): HA 4.587 4.587 4.926 -0.339 RESID 9 (N): C 174.782 174.782 175.085 -0.303 RESID 9 (N): CA 53.397 53.397 53.622 -0.225 RESID 9 (N): CB 38.762 38.762 40.000 -1.238 RESID 9 (N): H 8.057 8.057 8.182 -0.125 RESID 10 (Y): N 120.145 120.145 121.995 -1.850 RESID 10 (Y): HA 4.439 4.439 3.459 0.980 RESID 10 (Y): C 175.520 175.520 173.745 1.775 RESID 10 (Y): CA 58.369 58.369 60.781 -2.412 RESID 10 (Y): CB 38.749 38.749 37.526 1.222 RESID 10 (Y): H 7.951 7.951 8.418 -0.467 RESID 11 (Y): N 121.223 121.223 117.289 3.934 RESID 11 (Y): HA 4.499 4.499 4.233 0.266 RESID 11 (Y): C 175.974 175.974 177.486 -1.512 RESID 11 (Y): CA 58.073 58.073 58.067 0.006 RESID 11 (Y): CB 38.671 38.671 35.958 2.713 RESID 11 (Y): H 7.971 7.971 8.058 -0.087 RESID 12 (G): N 109.861 109.861 112.269 -2.408 RESID 12 (G): C 173.775 173.775 173.663 0.112 RESID 12 (G): CA 45.380 45.380 45.915 -0.535 RESID 12 (G): H 7.769 7.769 8.947 -1.178 RESID 13 (A): N 123.378 123.378 122.703 0.675 RESID 13 (A): HA 4.302 4.302 4.538 -0.236 RESID 13 (A): C 177.509 177.509 174.432 3.077 RESID 13 (A): CA 52.627 52.627 51.945 0.682 RESID 13 (A): CB 19.444 19.444 19.938 -0.493 RESID 13 (A): H 7.975 7.975 8.121 -0.146 RESID 14 (D): N 118.494 118.494 115.502 2.992 RESID 14 (D): HA 4.634 4.634 4.345 0.289 RESID 14 (D): C 175.747 175.747 174.657 1.090 RESID 14 (D): CA 54.002 54.002 54.267 -0.265 RESID 14 (D): CB 40.162 40.162 40.091 0.071 RESID 14 (D): H 8.307 8.307 8.129 0.178 RESID 15 (N): N 118.834 118.834 118.079 0.755 RESID 15 (N): HA 4.662 4.662 4.722 -0.060 RESID 15 (N): C 175.258 175.258 175.470 -0.212 RESID 15 (N): CA 53.515 53.515 52.426 1.089 RESID 15 (N): CB 38.757 38.757 37.705 1.052 RESID 15 (N): H 8.221 8.221 8.514 -0.293 RESID 16 (Q): N 120.413 120.413 118.455 1.958 RESID 16 (Q): HA 4.355 4.355 4.289 0.066 RESID 16 (Q): C 176.096 176.096 176.269 -0.173 RESID 16 (Q): CA 56.240 56.240 57.074 -0.834 RESID 16 (Q): CB 29.370 29.370 29.135 0.235 RESID 16 (Q): H 8.295 8.295 8.190 0.105 RESID 17 (S): N 116.692 116.692 111.332 5.360 RESID 17 (S): HA 4.428 4.428 4.472 -0.044 RESID 17 (S): C 174.523 174.523 173.369 1.154 RESID 17 (S): CA 58.683 58.683 57.859 0.824 RESID 17 (S): CB 63.794 63.794 63.961 -0.167 RESID 17 (S): H 8.267 8.267 7.769 0.498 RESID 18 (E): N 122.142 122.142 122.733 -0.591 RESID 18 (E): HA 4.363 4.363 4.445 -0.082 RESID 18 (E): C 175.937 175.937 175.371 0.566 RESID 18 (E): CA 56.305 56.305 56.736 -0.430 RESID 18 (E): CB 29.506 29.506 29.589 -0.083 RESID 18 (E): H 8.330 8.330 8.206 0.124 RESID 19 (C): N 120.077 120.077 124.460 -4.383 RESID 19 (C): HA 4.432 4.432 4.531 -0.099 RESID 19 (C): C 174.442 174.442 174.404 0.038 RESID 19 (C): CA 58.613 58.613 60.396 -1.783 RESID 19 (C): CB 27.999 27.999 29.175 -1.176 RESID 19 (C): H 8.276 8.276 8.517 -0.241 RESID 20 (E): N 123.369 123.369 121.903 1.466 RESID 20 (E): HA 4.303 4.303 4.346 -0.043 RESID 20 (E): C 175.858 175.858 175.906 -0.048 RESID 20 (E): CA 56.457 56.457 57.789 -1.332 RESID 20 (E): CB 29.150 29.150 29.995 -0.845 RESID 20 (E): H 8.400 8.400 8.698 -0.298 RESID 21 (Y): N 119.980 119.980 119.025 0.955 RESID 21 (Y): HA 4.544 4.544 4.668 -0.124 RESID 21 (Y): C 175.669 175.669 174.576 1.093 RESID 21 (Y): CA 58.103 58.103 57.866 0.237 RESID 21 (Y): CB 38.677 38.677 38.884 -0.207 RESID 21 (Y): H 7.991 7.991 7.808 0.183 RESID 22 (T): N 113.984 113.984 114.850 -0.866 RESID 22 (T): HA 4.164 4.164 4.557 -0.393 RESID 22 (T): C 174.259 174.259 173.738 0.521 RESID 22 (T): CA 62.381 62.381 63.460 -1.079 RESID 22 (T): CB 69.551 69.551 70.936 -1.385 RESID 22 (T): H 7.821 7.821 8.343 -0.522 RESID 23 (D): N 121.930 121.930 121.653 0.277 RESID 23 (D): HA 4.671 4.671 4.795 -0.124 RESID 23 (D): C 176.164 176.164 176.375 -0.211 RESID 23 (D): CA 53.681 53.681 53.817 -0.136 RESID 23 (D): CB 39.606 39.606 41.941 -2.336 RESID 23 (D): H 8.106 8.106 8.187 -0.081 RESID 24 (W): N 121.947 121.947 119.775 2.172 RESID 24 (W): HA 4.482 4.482 4.754 -0.272 RESID 24 (W): C 176.496 176.496 175.218 1.278 RESID 24 (W): CA 58.238 58.238 57.076 1.162 RESID 24 (W): CB 29.189 29.189 29.571 -0.382 RESID 24 (W): H 7.991 7.991 8.092 -0.101 RESID 25 (K): N 119.673 119.673 117.324 2.349 RESID 25 (K): HA 3.989 3.989 3.874 0.115 RESID 25 (K): C 176.770 176.770 175.432 1.338 RESID 25 (K): CA 57.467 57.467 55.243 2.224 RESID 25 (K): CB 31.953 31.953 32.032 -0.079 RESID 25 (K): H 7.588 7.588 7.233 0.355 RESID 26 (S): N 114.157 114.157 114.843 -0.686 RESID 26 (S): HA 4.462 4.462 4.372 0.090 RESID 26 (S): C 175.126 175.126 174.035 1.091 RESID 26 (S): CA 58.673 58.673 58.524 0.149 RESID 26 (S): CB 63.801 63.801 64.501 -0.700 RESID 26 (S): H 7.823 7.823 7.781 0.042 RESID 27 (S): N 117.353 117.353 115.263 2.090 RESID 27 (S): HA 4.288 4.288 4.351 -0.063 RESID 27 (S): C 175.598 175.598 174.597 1.001 RESID 27 (S): CA 60.216 60.216 59.963 0.253 RESID 27 (S): CB 63.684 63.684 62.674 1.010 RESID 27 (S): H 8.178 8.178 8.563 -0.385 RESID 28 (G): N 110.249 110.249 103.769 6.480 RESID 28 (G): C 174.667 174.667 173.757 0.910 RESID 28 (G): CA 46.276 46.276 44.848 1.428 RESID 28 (G): H 8.359 8.359 7.738 0.621 RESID 29 (A): N 121.959 121.959 119.752 2.207 RESID 29 (A): HA 4.328 4.328 3.716 0.612 RESID 29 (A): C 177.873 177.873 176.962 0.911 RESID 29 (A): CA 53.261 53.261 53.294 -0.033 RESID 29 (A): CB 19.637 19.637 17.706 1.931 RESID 29 (A): H 7.931 7.931 7.856 0.075 RESID 30 (L): N 117.460 117.460 117.687 -0.227 RESID 30 (L): HA 4.208 4.208 4.044 0.164 RESID 30 (L): CA 57.392 57.392 57.355 0.037 RESID 30 (L): CB 42.605 42.605 41.230 1.375 RESID 30 (L): H 7.924 7.924 7.865 0.059 RESID 31 (I): N 117.379 117.379 118.584 -1.205 RESID 31 (I): HA 3.923 3.923 4.139 -0.216 RESID 31 (I): CA 66.011 66.011 64.512 1.499 RESID 31 (I): CB 35.223 35.223 35.547 -0.324 RESID 31 (I): H 8.100 8.100 7.240 0.860 RESID 32 (P): HA 4.318 4.318 4.217 0.101 RESID 32 (P): C 178.706 178.706 177.253 1.453 RESID 32 (P): CA 66.031 66.031 65.457 0.574 RESID 32 (P): CB 31.267 31.267 30.362 0.905 RESID 33 (A): N 119.040 119.040 119.082 -0.042 RESID 33 (A): HA 4.195 4.195 4.268 -0.073 RESID 33 (A): C 179.052 179.052 177.635 1.417 RESID 33 (A): CA 55.393 55.393 53.747 1.646 RESID 33 (A): CB 18.531 18.531 19.023 -0.492 RESID 33 (A): H 7.462 7.462 7.735 -0.273 RESID 34 (I): N 118.037 118.037 113.557 4.480 RESID 34 (I): HA 3.722 3.722 4.225 -0.503 RESID 34 (I): C 177.827 177.827 177.659 0.168 RESID 34 (I): CA 65.023 65.023 62.209 2.814 RESID 34 (I): CB 37.341 37.341 39.011 -1.670 RESID 34 (I): H 8.176 8.176 8.122 0.054 RESID 35 (Y): N 118.783 118.783 121.741 -2.958 RESID 35 (Y): HA 4.145 4.145 4.100 0.045 RESID 35 (Y): C 178.062 178.062 177.644 0.418 RESID 35 (Y): CA 61.548 61.548 63.378 -1.830 RESID 35 (Y): CB 37.742 37.742 38.160 -0.418 RESID 35 (Y): H 8.306 8.306 8.566 -0.260 RESID 36 (M): N 118.068 118.068 115.539 2.529 RESID 36 (M): HA 4.317 4.317 4.425 -0.108 RESID 36 (M): C 178.183 178.183 177.870 0.313 RESID 36 (M): CA 58.533 58.533 56.893 1.640 RESID 36 (M): CB 32.288 32.288 31.679 0.609 RESID 36 (M): H 8.090 8.090 7.931 0.159 RESID 37 (L): N 120.316 120.316 118.441 1.875 RESID 37 (L): HA 4.115 4.115 4.147 -0.032 RESID 37 (L): C 178.353 178.353 177.537 0.816 RESID 37 (L): CA 58.330 58.330 56.411 1.919 RESID 37 (L): CB 41.914 41.914 41.964 -0.050 RESID 37 (L): H 8.106 8.106 8.293 -0.187 RESID 38 (V): N 118.385 118.385 115.079 3.306 RESID 38 (V): HA 3.529 3.529 4.038 -0.509 RESID 38 (V): C 178.216 178.216 176.793 1.423 RESID 38 (V): CA 67.042 67.042 63.415 3.627 RESID 38 (V): CB 31.625 31.625 32.529 -0.904 RESID 38 (V): H 8.305 8.305 7.143 1.162 RESID 39 (F): N 120.216 120.216 122.777 -2.561 RESID 39 (F): HA 4.261 4.261 4.147 0.114 RESID 39 (F): C 178.597 178.597 177.655 0.942 RESID 39 (F): CA 61.320 61.320 62.835 -1.515 RESID 39 (F): CB 38.889 38.889 39.283 -0.394 RESID 39 (F): H 8.196 8.196 8.449 -0.253 RESID 40 (L): N 120.772 120.772 119.576 1.196 RESID 40 (L): HA 4.050 4.050 4.158 -0.108 RESID 40 (L): C 179.666 179.666 175.823 3.843 RESID 40 (L): CA 57.906 57.906 55.099 2.807 RESID 40 (L): CB 42.340 42.340 40.819 1.522 RESID 40 (L): H 8.452 8.452 8.346 0.106 RESID 41 (L): N 119.185 119.185 119.090 0.095 RESID 41 (L): HA 4.099 4.099 4.558 -0.459 RESID 41 (L): C 178.878 178.878 177.232 1.646 RESID 41 (L): CA 57.386 57.386 56.100 1.286 RESID 41 (L): CB 41.855 41.855 44.545 -2.690 RESID 41 (L): H 8.435 8.435 7.770 0.665 RESID 42 (G): N 105.718 105.718 106.297 -0.579 RESID 42 (G): C 174.908 174.908 174.613 0.295 RESID 42 (G): CA 46.642 46.642 46.787 -0.145 RESID 42 (G): H 8.208 8.208 8.766 -0.558 RESID 43 (T): N 111.959 111.959 114.708 -2.749 RESID 43 (T): HA 4.348 4.348 4.365 -0.017 RESID 43 (T): C 175.665 175.665 174.319 1.346 RESID 43 (T): CA 63.097 63.097 62.514 0.583 RESID 43 (T): CB 69.867 69.867 70.036 -0.169 RESID 43 (T): H 7.789 7.789 7.271 0.518 RESID 44 (T): N 113.271 113.271 115.188 -1.917 RESID 44 (T): HA 4.308 4.308 3.778 0.530 RESID 44 (T): C 175.754 175.754 175.623 0.131 RESID 44 (T): CA 63.194 63.194 63.307 -0.113 RESID 44 (T): CB 70.171 70.171 68.035 2.136 RESID 44 (T): H 7.833 7.833 7.550 0.283 RESID 45 (G): N 109.879 109.879 109.505 0.374 RESID 45 (G): C 175.221 175.221 174.275 0.946 RESID 45 (G): CA 46.539 46.539 45.725 0.814 RESID 45 (G): H 8.259 8.259 8.136 0.123 RESID 46 (N): N 117.998 117.998 117.713 0.285 RESID 46 (N): HA 4.612 4.612 4.888 -0.276 RESID 46 (N): C 176.215 176.215 176.356 -0.141 RESID 46 (N): CA 54.840 54.840 52.781 2.059 RESID 46 (N): CB 38.566 38.566 39.263 -0.697 RESID 46 (N): H 8.235 8.235 8.468 -0.233 RESID 47 (G): N 106.990 106.990 108.460 -1.470 RESID 47 (G): C 174.659 174.659 174.626 0.033 RESID 47 (G): CA 46.979 46.979 46.077 0.902 RESID 47 (G): H 8.425 8.425 8.063 0.362 RESID 48 (L): N 120.699 120.699 119.808 0.891 RESID 48 (L): HA 4.300 4.300 4.545 -0.245 RESID 48 (L): C 179.482 179.482 176.094 3.388 RESID 48 (L): CA 57.445 57.445 56.006 1.439 RESID 48 (L): CB 41.566 41.566 41.411 0.155 RESID 48 (L): H 7.956 7.956 7.579 0.377 RESID 49 (V): N 120.101 120.101 117.453 2.648 RESID 49 (V): HA 3.879 3.879 4.099 -0.220 RESID 49 (V): C 177.535 177.535 176.283 1.252 RESID 49 (V): CA 65.862 65.862 62.684 3.178 RESID 49 (V): CB 31.779 31.779 32.255 -0.476 RESID 49 (V): H 7.919 7.919 7.492 0.427 RESID 50 (L): N 119.268 119.268 120.211 -0.943 RESID 50 (L): HA 4.043 4.043 4.499 -0.456 RESID 50 (L): CA 57.845 57.845 57.239 0.607 RESID 50 (L): CB 41.877 41.877 43.067 -1.190 RESID 50 (L): H 7.731 7.731 7.576 0.155 RESID 51 (W): N 118.033 118.033 120.841 -2.808 RESID 51 (W): HA 4.592 4.592 4.313 0.279 RESID 51 (W): C 177.302 177.302 177.827 -0.525 RESID 51 (W): CA 59.789 59.789 60.212 -0.423 RESID 51 (W): CB 30.207 30.207 29.191 1.016 RESID 51 (W): H 8.070 8.070 7.836 0.234 RESID 52 (T): N 113.014 113.014 115.633 -2.619 RESID 52 (T): HA 3.746 3.746 3.847 -0.101 RESID 52 (T): C 176.361 176.361 176.405 -0.044 RESID 52 (T): CA 66.443 66.443 65.554 0.889 RESID 52 (T): CB 69.017 69.017 68.209 0.808 RESID 52 (T): H 8.101 8.101 7.694 0.407 RESID 53 (V): N 120.231 120.231 119.705 0.526 RESID 53 (V): HA 3.678 3.678 3.550 0.128 RESID 53 (V): C 177.482 177.482 177.409 0.073 RESID 53 (V): CA 66.158 66.158 66.622 -0.464 RESID 53 (V): CB 31.767 31.767 31.281 0.486 RESID 53 (V): H 7.905 7.905 7.872 0.033 RESID 54 (F): N 118.609 118.609 116.303 2.306 RESID 54 (F): HA 4.233 4.233 4.212 0.021 RESID 54 (F): CA 60.666 60.666 57.946 2.720 RESID 54 (F): CB 39.258 39.258 36.534 2.724 RESID 54 (F): H 8.025 8.025 7.438 0.587 RESID 55 (R): N 117.305 117.305 119.437 -2.132 RESID 55 (R): HA 3.808 3.808 4.126 -0.318 RESID 55 (R): CA 57.710 57.710 57.260 0.450 RESID 55 (R): CB 29.663 29.663 31.404 -1.742 RESID 55 (R): H 8.025 8.025 7.594 0.431 RESID 56 (K): N 118.321 118.321 119.897 -1.576 RESID 56 (K): HA 4.170 4.170 4.247 -0.077 RESID 56 (K): CA 57.440 57.440 58.055 -0.615 RESID 56 (K): CB 32.929 32.929 31.962 0.968 RESID 56 (K): H 7.717 7.717 7.981 -0.264 RESID 57 (K): N 118.349 118.349 118.918 -0.569 RESID 57 (K): HA 4.289 4.289 4.147 0.142 RESID 57 (K): C 176.891 176.891 177.196 -0.305 RESID 57 (K): CA 56.373 56.373 57.416 -1.043 RESID 57 (K): CB 32.864 32.864 32.663 0.201 RESID 57 (K): H 7.872 7.872 7.980 -0.108 RESID 58 (G): N 107.442 107.442 107.426 0.016 RESID 58 (G): C 173.263 173.263 174.226 -0.963 RESID 58 (G): CA 45.557 45.557 44.731 0.826 RESID 58 (G): H 8.060 8.060 7.485 0.575 RESID 59 (H): N 116.928 116.928 119.915 -2.987 RESID 59 (H): HA 4.668 4.668 3.947 0.721 RESID 59 (H): C 173.935 173.935 174.670 -0.735 RESID 59 (H): CA 55.085 55.085 57.730 -2.645 RESID 59 (H): CB 29.223 29.223 28.379 0.844 RESID 59 (H): H 8.076 8.076 8.258 -0.182 RESID 60 (H): N 119.187 119.187 115.693 3.494 RESID 60 (H): HA 4.671 4.671 4.316 0.355 RESID 60 (H): C 173.926 173.926 174.774 -0.848 RESID 60 (H): CA 55.429 55.429 57.019 -1.590 RESID 60 (H): CB 29.157 29.157 28.966 0.191 RESID 60 (H): H 8.547 8.547 8.626 -0.079 RESID 61 (H): N 120.017 120.017 115.769 4.248 RESID 61 (H): HA 4.667 4.667 4.784 -0.117 RESID 61 (H): C 173.994 173.994 173.919 0.075 RESID 61 (H): CA 55.433 55.433 54.304 1.129 RESID 61 (H): CB 29.201 29.201 28.636 0.565 RESID 61 (H): H 8.662 8.662 8.694 -0.032 RESID 62 (H): N 120.463 120.463 119.488 0.975 RESID 62 (H): HA 4.657 4.657 4.239 0.418 RESID 62 (H): C 173.939 173.939 175.117 -1.178 RESID 62 (H): CA 55.376 55.376 56.209 -0.833 RESID 62 (H): CB 29.291 29.291 30.216 -0.925 RESID 62 (H): H 8.729 8.729 8.241 0.488 RESID 63 (H): N 120.370 120.370 116.092 4.278 RESID 63 (H): HA 4.658 4.658 4.105 0.553 RESID 63 (H): C 173.564 173.564 174.209 -0.645 RESID 63 (H): CA 55.608 55.608 55.147 0.461 RESID 63 (H): CB 29.365 29.365 26.909 2.456 RESID 63 (H): H 8.619 8.619 8.544 0.075 N HA C CA CB H RESID 3 (E): 3.476 -0.164 1.243 -0.148 -0.541 0.315 RESID 4 (G): -1.886 ----- -0.354 0.466 ----- -0.017 RESID 5 (G): -1.810 ----- -1.520 0.132 ----- -0.211 RESID 6 (D): 1.057 0.437 0.426 -0.811 0.039 -0.297 RESID 7 (F): 4.530 -0.233 1.259 1.325 0.547 0.532 RESID 8 (D): -0.872 -0.414 0.695 0.305 -1.327 0.348 RESID 9 (N): 0.898 -0.339 -0.303 -0.225 -1.238 -0.125 RESID 10 (Y): -1.850 0.980 1.775 -2.412 1.222 -0.467 RESID 11 (Y): 3.934 0.266 -1.512 0.006 2.713 -0.087 RESID 12 (G): -2.408 ----- 0.112 -0.535 ----- -1.178 RESID 13 (A): 0.675 -0.236 3.077 0.682 -0.493 -0.146 RESID 14 (D): 2.992 0.289 1.090 -0.265 0.071 0.178 RESID 15 (N): 0.755 -0.060 -0.212 1.089 1.052 -0.293 RESID 16 (Q): 1.958 0.066 -0.173 -0.834 0.235 0.105 RESID 17 (S): 5.360 -0.044 1.154 0.824 -0.167 0.498 RESID 18 (E): -0.591 -0.082 0.566 -0.430 -0.083 0.124 RESID 19 (C): -4.383 -0.099 0.038 -1.783 -1.176 -0.241 RESID 20 (E): 1.466 -0.043 -0.048 -1.332 -0.845 -0.298 RESID 21 (Y): 0.955 -0.124 1.093 0.237 -0.207 0.183 RESID 22 (T): -0.866 -0.393 0.521 -1.079 -1.385 -0.522 RESID 23 (D): 0.277 -0.124 -0.211 -0.136 -2.336 -0.081 RESID 24 (W): 2.172 -0.272 1.278 1.162 -0.382 -0.101 RESID 25 (K): 2.349 0.115 1.338 2.224 -0.079 0.355 RESID 26 (S): -0.686 0.090 1.091 0.149 -0.700 0.042 RESID 27 (S): 2.090 -0.063 1.001 0.253 1.010 -0.385 RESID 28 (G): 6.480 ----- 0.910 1.428 ----- 0.621 RESID 29 (A): 2.207 0.612 0.911 -0.033 1.931 0.075 RESID 30 (L): -0.227 0.164 ----- 0.037 1.375 0.059 RESID 31 (I): -1.205 -0.216 ----- 1.499 -0.324 0.860 RESID 32 (P): ----- 0.101 1.453 0.574 0.905 ----- RESID 33 (A): -0.042 -0.073 1.417 1.646 -0.492 -0.273 RESID 34 (I): 4.480 -0.503 0.168 2.814 -1.670 0.054 RESID 35 (Y): -2.958 0.045 0.418 -1.830 -0.418 -0.260 RESID 36 (M): 2.529 -0.108 0.313 1.640 0.609 0.159 RESID 37 (L): 1.875 -0.032 0.816 1.919 -0.050 -0.187 RESID 38 (V): 3.306 -0.509 1.423 3.627 -0.904 1.162 RESID 39 (F): -2.561 0.114 0.942 -1.515 -0.394 -0.253 RESID 40 (L): 1.196 -0.108 3.843 2.807 1.522 0.106 RESID 41 (L): 0.095 -0.459 1.646 1.286 -2.690 0.665 RESID 42 (G): -0.579 ----- 0.295 -0.145 ----- -0.558 RESID 43 (T): -2.749 -0.017 1.346 0.583 -0.169 0.518 RESID 44 (T): -1.917 0.530 0.131 -0.113 2.136 0.283 RESID 45 (G): 0.374 ----- 0.946 0.814 ----- 0.123 RESID 46 (N): 0.285 -0.276 -0.141 2.059 -0.697 -0.233 RESID 47 (G): -1.470 ----- 0.033 0.902 ----- 0.362 RESID 48 (L): 0.891 -0.245 3.388 1.439 0.155 0.377 RESID 49 (V): 2.648 -0.220 1.252 3.178 -0.476 0.427 RESID 50 (L): -0.943 -0.456 ----- 0.607 -1.190 0.155 RESID 51 (W): -2.808 0.279 -0.525 -0.423 1.016 0.234 RESID 52 (T): -2.619 -0.101 -0.044 0.889 0.808 0.407 RESID 53 (V): 0.526 0.128 0.073 -0.464 0.486 0.033 RESID 54 (F): 2.306 0.021 ----- 2.720 2.724 0.587 RESID 55 (R): -2.132 -0.318 ----- 0.450 -1.742 0.431 RESID 56 (K): -1.576 -0.077 ----- -0.615 0.968 -0.264 RESID 57 (K): -0.569 0.142 -0.305 -1.043 0.201 -0.108 RESID 58 (G): 0.016 ----- -0.963 0.826 ----- 0.575 RESID 59 (H): -2.987 0.721 -0.735 -2.645 0.844 -0.182 RESID 60 (H): 3.494 0.355 -0.848 -1.590 0.191 -0.079 RESID 61 (H): 4.248 -0.117 0.075 1.129 0.565 -0.032 RESID 62 (H): 0.975 0.418 -1.178 -0.833 -0.925 0.488 RESID 63 (H): 4.278 0.553 -0.645 0.461 2.456 0.075 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 61 Average Difference: -0.620 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 65 Average Difference: 0.000 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 56 Average Difference: -0.532 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 62 Average Difference: -0.358 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 54 Average Difference: -0.034 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 61 Average Difference: -0.073 +/- 0.387 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 120.913 2.632 RESID 2 (E): HA 4.386 4.386 4.371 0.015 RESID 2 (E): C 175.742 175.742 175.931 -0.189 RESID 2 (E): CA 56.363 56.363 57.247 -0.884 RESID 2 (E): CB 29.755 29.755 30.143 -0.388 RESID 2 (E): H 8.765 8.765 9.054 -0.289 RESID 3 (E): N 122.227 122.227 118.257 3.970 RESID 3 (E): HA 4.333 4.333 4.363 -0.030 RESID 3 (E): C 176.636 176.636 175.871 0.765 RESID 3 (E): CA 56.488 56.488 56.676 -0.188 RESID 3 (E): CB 29.757 29.757 30.100 -0.343 RESID 3 (E): H 8.550 8.550 7.953 0.597 RESID 4 (G): N 110.108 110.108 108.443 1.665 RESID 4 (G): C 174.548 174.548 174.983 -0.435 RESID 4 (G): CA 45.475 45.475 45.020 0.455 RESID 4 (G): H 8.453 8.453 8.441 0.012 RESID 5 (G): N 108.466 108.466 107.617 0.849 RESID 5 (G): C 173.790 173.790 173.825 -0.035 RESID 5 (G): CA 45.364 45.364 45.993 -0.629 RESID 5 (G): H 8.168 8.168 7.937 0.231 RESID 6 (D): N 119.764 119.764 119.731 0.033 RESID 6 (D): HA 4.583 4.583 4.539 0.044 RESID 6 (D): C 175.811 175.811 174.735 1.076 RESID 6 (D): CA 53.992 53.992 53.997 -0.005 RESID 6 (D): CB 40.257 40.257 41.295 -1.038 RESID 6 (D): H 8.187 8.187 8.580 -0.393 RESID 7 (F): N 119.941 119.941 118.241 1.700 RESID 7 (F): HA 4.566 4.566 4.647 -0.081 RESID 7 (F): C 175.636 175.636 174.453 1.183 RESID 7 (F): CA 58.071 58.071 57.950 0.121 RESID 7 (F): CB 39.319 39.319 39.908 -0.589 RESID 7 (F): H 8.103 8.103 7.689 0.414 RESID 8 (D): N 120.418 120.418 120.584 -0.166 RESID 8 (D): HA 4.537 4.537 4.696 -0.159 RESID 8 (D): C 175.548 175.548 174.920 0.628 RESID 8 (D): CA 54.373 54.373 54.258 0.115 RESID 8 (D): CB 40.386 40.386 41.142 -0.755 RESID 8 (D): H 8.177 8.177 8.641 -0.464 RESID 9 (N): N 118.260 118.260 117.391 0.869 RESID 9 (N): HA 4.587 4.587 4.737 -0.150 RESID 9 (N): C 174.782 174.782 175.286 -0.504 RESID 9 (N): CA 53.397 53.397 53.568 -0.171 RESID 9 (N): CB 38.762 38.762 40.041 -1.279 RESID 9 (N): H 8.057 8.057 8.210 -0.153 RESID 10 (Y): N 120.145 120.145 120.351 -0.206 RESID 10 (Y): HA 4.439 4.439 4.589 -0.150 RESID 10 (Y): C 175.520 175.520 175.727 -0.207 RESID 10 (Y): CA 58.369 58.369 58.580 -0.211 RESID 10 (Y): CB 38.749 38.749 38.563 0.186 RESID 10 (Y): H 7.951 7.951 8.316 -0.365 RESID 11 (Y): N 121.223 121.223 121.528 -0.305 RESID 11 (Y): HA 4.499 4.499 4.528 -0.029 RESID 11 (Y): C 175.974 175.974 176.514 -0.540 RESID 11 (Y): CA 58.073 58.073 56.837 1.236 RESID 11 (Y): CB 38.671 38.671 36.880 1.791 RESID 11 (Y): H 7.971 7.971 7.964 0.007 RESID 12 (G): N 109.861 109.861 112.373 -2.512 RESID 12 (G): C 173.775 173.775 173.645 0.130 RESID 12 (G): CA 45.380 45.380 45.535 -0.155 RESID 12 (G): H 7.769 7.769 8.355 -0.586 RESID 13 (A): N 123.378 123.378 124.334 -0.956 RESID 13 (A): HA 4.302 4.302 4.362 -0.059 RESID 13 (A): C 177.509 177.509 176.079 1.430 RESID 13 (A): CA 52.627 52.627 52.138 0.489 RESID 13 (A): CB 19.444 19.444 19.631 -0.187 RESID 13 (A): H 7.975 7.975 7.694 0.281 RESID 14 (D): N 118.494 118.494 120.758 -2.264 RESID 14 (D): HA 4.634 4.634 4.211 0.423 RESID 14 (D): C 175.747 175.747 175.015 0.732 RESID 14 (D): CA 54.002 54.002 54.994 -0.992 RESID 14 (D): CB 40.162 40.162 40.157 0.005 RESID 14 (D): H 8.307 8.307 8.343 -0.036 RESID 15 (N): N 118.834 118.834 113.396 5.438 RESID 15 (N): HA 4.662 4.662 4.387 0.275 RESID 15 (N): C 175.258 175.258 175.165 0.093 RESID 15 (N): CA 53.515 53.515 54.556 -1.041 RESID 15 (N): CB 38.757 38.757 38.337 0.420 RESID 15 (N): H 8.221 8.221 8.418 -0.197 RESID 16 (Q): N 120.413 120.413 121.859 -1.446 RESID 16 (Q): HA 4.355 4.355 4.381 -0.026 RESID 16 (Q): C 176.096 176.096 176.551 -0.455 RESID 16 (Q): CA 56.240 56.240 57.488 -1.248 RESID 16 (Q): CB 29.370 29.370 29.176 0.194 RESID 16 (Q): H 8.295 8.295 8.680 -0.385 RESID 17 (S): N 116.692 116.692 112.107 4.585 RESID 17 (S): HA 4.428 4.428 4.534 -0.106 RESID 17 (S): C 174.523 174.523 173.154 1.369 RESID 17 (S): CA 58.683 58.683 58.045 0.638 RESID 17 (S): CB 63.794 63.794 63.306 0.488 RESID 17 (S): H 8.267 8.267 7.859 0.408 RESID 18 (E): N 122.142 122.142 121.442 0.700 RESID 18 (E): HA 4.363 4.363 4.545 -0.182 RESID 18 (E): C 175.937 175.937 176.600 -0.663 RESID 18 (E): CA 56.305 56.305 57.179 -0.874 RESID 18 (E): CB 29.506 29.506 30.279 -0.773 RESID 18 (E): H 8.330 8.330 8.167 0.163 RESID 19 (C): N 120.077 120.077 116.351 3.726 RESID 19 (C): HA 4.432 4.432 4.275 0.157 RESID 19 (C): C 174.442 174.442 173.909 0.533 RESID 19 (C): CA 58.613 58.613 60.818 -2.204 RESID 19 (C): CB 27.999 27.999 26.741 1.258 RESID 19 (C): H 8.276 8.276 8.831 -0.555 RESID 20 (E): N 123.369 123.369 117.060 6.309 RESID 20 (E): HA 4.303 4.303 4.420 -0.117 RESID 20 (E): C 175.858 175.858 175.980 -0.122 RESID 20 (E): CA 56.457 56.457 56.212 0.245 RESID 20 (E): CB 29.150 29.150 30.469 -1.319 RESID 20 (E): H 8.400 8.400 8.214 0.186 RESID 21 (Y): N 119.980 119.980 120.090 -0.110 RESID 21 (Y): HA 4.544 4.544 4.609 -0.065 RESID 21 (Y): C 175.669 175.669 175.751 -0.082 RESID 21 (Y): CA 58.103 58.103 59.386 -1.283 RESID 21 (Y): CB 38.677 38.677 39.137 -0.460 RESID 21 (Y): H 7.991 7.991 8.111 -0.120 RESID 22 (T): N 113.984 113.984 110.218 3.766 RESID 22 (T): HA 4.164 4.164 4.191 -0.027 RESID 22 (T): C 174.259 174.259 172.910 1.349 RESID 22 (T): CA 62.381 62.381 63.033 -0.652 RESID 22 (T): CB 69.551 69.551 68.491 1.060 RESID 22 (T): H 7.821 7.821 8.326 -0.505 RESID 23 (D): N 121.930 121.930 115.707 6.223 RESID 23 (D): HA 4.671 4.671 4.814 -0.143 RESID 23 (D): C 176.164 176.164 176.277 -0.113 RESID 23 (D): CA 53.681 53.681 53.807 -0.126 RESID 23 (D): CB 39.606 39.606 40.711 -1.105 RESID 23 (D): H 8.106 8.106 8.467 -0.361 RESID 24 (W): N 121.947 121.947 118.653 3.294 RESID 24 (W): HA 4.482 4.482 4.868 -0.386 RESID 24 (W): C 176.496 176.496 175.856 0.640 RESID 24 (W): CA 58.238 58.238 57.919 0.319 RESID 24 (W): CB 29.189 29.189 29.698 -0.509 RESID 24 (W): H 7.991 7.991 7.998 -0.007 RESID 25 (K): N 119.673 119.673 116.937 2.736 RESID 25 (K): HA 3.989 3.989 3.870 0.119 RESID 25 (K): C 176.770 176.770 175.680 1.090 RESID 25 (K): CA 57.467 57.467 56.004 1.463 RESID 25 (K): CB 31.953 31.953 30.826 1.127 RESID 25 (K): H 7.588 7.588 7.384 0.204 RESID 26 (S): N 114.157 114.157 114.893 -0.736 RESID 26 (S): HA 4.462 4.462 4.549 -0.087 RESID 26 (S): C 175.126 175.126 175.337 -0.211 RESID 26 (S): CA 58.673 58.673 59.538 -0.865 RESID 26 (S): CB 63.801 63.801 64.491 -0.690 RESID 26 (S): H 7.823 7.823 7.575 0.248 RESID 27 (S): N 117.353 117.353 118.344 -0.991 RESID 27 (S): HA 4.288 4.288 4.470 -0.182 RESID 27 (S): C 175.598 175.598 175.560 0.038 RESID 27 (S): CA 60.216 60.216 59.762 0.454 RESID 27 (S): CB 63.684 63.684 62.934 0.750 RESID 27 (S): H 8.178 8.178 7.846 0.332 RESID 28 (G): N 110.249 110.249 107.067 3.182 RESID 28 (G): C 174.667 174.667 173.503 1.164 RESID 28 (G): CA 46.276 46.276 44.696 1.580 RESID 28 (G): H 8.359 8.359 7.762 0.597 RESID 29 (A): N 121.959 121.959 121.966 -0.007 RESID 29 (A): HA 4.328 4.328 4.534 -0.206 RESID 29 (A): C 177.873 177.873 176.609 1.264 RESID 29 (A): CA 53.261 53.261 52.939 0.322 RESID 29 (A): CB 19.637 19.637 19.837 -0.200 RESID 29 (A): H 7.931 7.931 7.924 0.007 RESID 30 (L): N 117.460 117.460 119.278 -1.818 RESID 30 (L): HA 4.208 4.208 4.366 -0.158 RESID 30 (L): CA 57.392 57.392 56.406 0.986 RESID 30 (L): CB 42.605 42.605 43.124 -0.519 RESID 30 (L): H 7.924 7.924 7.678 0.246 RESID 31 (I): N 117.379 117.379 116.656 0.723 RESID 31 (I): HA 3.923 3.923 4.431 -0.508 RESID 31 (I): CA 66.011 66.011 61.566 4.445 RESID 31 (I): CB 35.223 35.223 35.396 -0.173 RESID 31 (I): H 8.100 8.100 8.168 -0.068 RESID 32 (P): HA 4.318 4.318 4.623 -0.305 RESID 32 (P): C 178.706 178.706 175.740 2.966 RESID 32 (P): CA 66.031 66.031 63.710 2.321 RESID 32 (P): CB 31.267 31.267 30.245 1.022 RESID 33 (A): N 119.040 119.040 120.566 -1.526 RESID 33 (A): HA 4.195 4.195 4.459 -0.264 RESID 33 (A): C 179.052 179.052 176.924 2.128 RESID 33 (A): CA 55.393 55.393 52.289 3.104 RESID 33 (A): CB 18.531 18.531 20.192 -1.661 RESID 33 (A): H 7.462 7.462 8.272 -0.810 RESID 34 (I): N 118.037 118.037 113.922 4.115 RESID 34 (I): HA 3.722 3.722 4.308 -0.586 RESID 34 (I): C 177.827 177.827 176.449 1.378 RESID 34 (I): CA 65.023 65.023 62.183 2.840 RESID 34 (I): CB 37.341 37.341 38.756 -1.415 RESID 34 (I): H 8.176 8.176 7.516 0.660 RESID 35 (Y): N 118.783 118.783 122.450 -3.667 RESID 35 (Y): HA 4.145 4.145 4.090 0.055 RESID 35 (Y): C 178.062 178.062 176.778 1.284 RESID 35 (Y): CA 61.548 61.548 61.547 0.001 RESID 35 (Y): CB 37.742 37.742 37.860 -0.118 RESID 35 (Y): H 8.306 8.306 7.846 0.460 RESID 36 (M): N 118.068 118.068 117.924 0.144 RESID 36 (M): HA 4.317 4.317 3.521 0.796 RESID 36 (M): C 178.183 178.183 177.901 0.282 RESID 36 (M): CA 58.533 58.533 58.806 -0.272 RESID 36 (M): CB 32.288 32.288 31.590 0.697 RESID 36 (M): H 8.090 8.090 7.664 0.426 RESID 37 (L): N 120.316 120.316 118.022 2.294 RESID 37 (L): HA 4.115 4.115 4.051 0.064 RESID 37 (L): C 178.353 178.353 178.148 0.205 RESID 37 (L): CA 58.330 58.330 57.532 0.798 RESID 37 (L): CB 41.914 41.914 40.465 1.449 RESID 37 (L): H 8.106 8.106 7.648 0.458 RESID 38 (V): N 118.385 118.385 116.457 1.928 RESID 38 (V): HA 3.529 3.529 3.962 -0.433 RESID 38 (V): C 178.216 178.216 177.827 0.389 RESID 38 (V): CA 67.042 67.042 64.507 2.535 RESID 38 (V): CB 31.625 31.625 31.997 -0.372 RESID 38 (V): H 8.305 8.305 7.307 0.998 RESID 39 (F): N 120.216 120.216 122.733 -2.517 RESID 39 (F): HA 4.261 4.261 4.144 0.117 RESID 39 (F): C 178.597 178.597 176.261 2.336 RESID 39 (F): CA 61.320 61.320 62.581 -1.261 RESID 39 (F): CB 38.889 38.889 39.447 -0.558 RESID 39 (F): H 8.196 8.196 8.025 0.171 RESID 40 (L): N 120.772 120.772 117.669 3.103 RESID 40 (L): HA 4.050 4.050 4.290 -0.240 RESID 40 (L): C 179.666 179.666 175.885 3.781 RESID 40 (L): CA 57.906 57.906 54.694 3.212 RESID 40 (L): CB 42.340 42.340 41.096 1.244 RESID 40 (L): H 8.452 8.452 7.904 0.548 RESID 41 (L): N 119.185 119.185 120.642 -1.457 RESID 41 (L): HA 4.099 4.099 4.451 -0.352 RESID 41 (L): C 178.878 178.878 176.718 2.160 RESID 41 (L): CA 57.386 57.386 56.410 0.977 RESID 41 (L): CB 41.855 41.855 42.746 -0.891 RESID 41 (L): H 8.435 8.435 7.787 0.648 RESID 42 (G): N 105.718 105.718 106.470 -0.752 RESID 42 (G): C 174.908 174.908 174.623 0.285 RESID 42 (G): CA 46.642 46.642 47.338 -0.696 RESID 42 (G): H 8.208 8.208 8.286 -0.078 RESID 43 (T): N 111.959 111.959 113.321 -1.362 RESID 43 (T): HA 4.348 4.348 4.322 0.026 RESID 43 (T): C 175.665 175.665 174.510 1.155 RESID 43 (T): CA 63.097 63.097 62.271 0.826 RESID 43 (T): CB 69.867 69.867 69.972 -0.104 RESID 43 (T): H 7.789 7.789 7.239 0.550 RESID 44 (T): N 113.271 113.271 114.399 -1.128 RESID 44 (T): HA 4.308 4.308 3.863 0.445 RESID 44 (T): C 175.754 175.754 175.390 0.364 RESID 44 (T): CA 63.194 63.194 63.819 -0.625 RESID 44 (T): CB 70.171 70.171 67.835 2.336 RESID 44 (T): H 7.833 7.833 8.321 -0.488 RESID 45 (G): N 109.879 109.879 110.492 -0.613 RESID 45 (G): C 175.221 175.221 174.058 1.163 RESID 45 (G): CA 46.539 46.539 44.959 1.580 RESID 45 (G): H 8.259 8.259 8.018 0.241 RESID 46 (N): N 117.998 117.998 116.167 1.831 RESID 46 (N): HA 4.612 4.612 4.891 -0.279 RESID 46 (N): C 176.215 176.215 175.348 0.867 RESID 46 (N): CA 54.840 54.840 52.884 1.956 RESID 46 (N): CB 38.566 38.566 39.604 -1.038 RESID 46 (N): H 8.235 8.235 8.138 0.097 RESID 47 (G): N 106.990 106.990 107.015 -0.025 RESID 47 (G): C 174.659 174.659 173.483 1.176 RESID 47 (G): CA 46.979 46.979 45.057 1.922 RESID 47 (G): H 8.425 8.425 8.000 0.425 RESID 48 (L): N 120.699 120.699 114.335 6.364 RESID 48 (L): HA 4.300 4.300 4.872 -0.572 RESID 48 (L): C 179.482 179.482 175.824 3.658 RESID 48 (L): CA 57.445 57.445 55.104 2.341 RESID 48 (L): CB 41.566 41.566 42.372 -0.806 RESID 48 (L): H 7.956 7.956 7.548 0.408 RESID 49 (V): N 120.101 120.101 114.730 5.371 RESID 49 (V): HA 3.879 3.879 4.272 -0.393 RESID 49 (V): C 177.535 177.535 176.110 1.425 RESID 49 (V): CA 65.862 65.862 63.030 2.832 RESID 49 (V): CB 31.779 31.779 32.097 -0.318 RESID 49 (V): H 7.919 7.919 7.504 0.415 RESID 50 (L): N 119.268 119.268 121.532 -2.264 RESID 50 (L): HA 4.043 4.043 4.517 -0.474 RESID 50 (L): CA 57.845 57.845 57.158 0.687 RESID 50 (L): CB 41.877 41.877 42.233 -0.356 RESID 50 (L): H 7.731 7.731 8.091 -0.360 RESID 51 (W): N 118.033 118.033 118.525 -0.492 RESID 51 (W): HA 4.592 4.592 4.575 0.017 RESID 51 (W): C 177.302 177.302 176.741 0.561 RESID 51 (W): CA 59.789 59.789 59.008 0.781 RESID 51 (W): CB 30.207 30.207 28.762 1.444 RESID 51 (W): H 8.070 8.070 7.995 0.075 RESID 52 (T): N 113.014 113.014 114.490 -1.476 RESID 52 (T): HA 3.746 3.746 3.659 0.087 RESID 52 (T): C 176.361 176.361 174.084 2.277 RESID 52 (T): CA 66.443 66.443 61.800 4.643 RESID 52 (T): CB 69.017 69.017 67.943 1.074 RESID 52 (T): H 8.101 8.101 8.103 -0.002 RESID 53 (V): N 120.231 120.231 118.535 1.696 RESID 53 (V): HA 3.678 3.678 4.104 -0.426 RESID 53 (V): C 177.482 177.482 175.265 2.217 RESID 53 (V): CA 66.158 66.158 62.029 4.129 RESID 53 (V): CB 31.767 31.767 32.523 -0.755 RESID 53 (V): H 7.905 7.905 7.063 0.842 RESID 54 (F): N 118.609 118.609 119.150 -0.541 RESID 54 (F): HA 4.233 4.233 4.563 -0.330 RESID 54 (F): CA 60.666 60.666 57.722 2.944 RESID 54 (F): CB 39.258 39.258 41.302 -2.044 RESID 54 (F): H 8.025 8.025 7.457 0.568 RESID 55 (R): N 117.305 117.305 117.662 -0.357 RESID 55 (R): HA 3.808 3.808 4.255 -0.447 RESID 55 (R): CA 57.710 57.710 56.551 1.159 RESID 55 (R): CB 29.663 29.663 30.237 -0.574 RESID 55 (R): H 8.025 8.025 7.551 0.474 RESID 56 (K): N 118.321 118.321 117.637 0.684 RESID 56 (K): HA 4.170 4.170 4.084 0.086 RESID 56 (K): CA 57.440 57.440 56.099 1.341 RESID 56 (K): CB 32.929 32.929 31.521 1.408 RESID 56 (K): H 7.717 7.717 7.878 -0.161 RESID 57 (K): N 118.349 118.349 118.432 -0.083 RESID 57 (K): HA 4.289 4.289 3.843 0.446 RESID 57 (K): C 176.891 176.891 176.948 -0.057 RESID 57 (K): CA 56.373 56.373 57.953 -1.580 RESID 57 (K): CB 32.864 32.864 31.585 1.279 RESID 57 (K): H 7.872 7.872 7.847 0.025 RESID 58 (G): N 107.442 107.442 102.659 4.783 RESID 58 (G): C 173.263 173.263 174.043 -0.780 RESID 58 (G): CA 45.557 45.557 44.666 0.891 RESID 58 (G): H 8.060 8.060 7.518 0.542 RESID 59 (H): N 116.928 116.928 117.383 -0.455 RESID 59 (H): HA 4.668 4.668 4.190 0.478 RESID 59 (H): C 173.935 173.935 175.127 -1.192 RESID 59 (H): CA 55.085 55.085 58.818 -3.733 RESID 59 (H): CB 29.223 29.223 28.448 0.775 RESID 59 (H): H 8.076 8.076 7.116 0.960 RESID 60 (H): N 119.187 119.187 117.866 1.321 RESID 60 (H): HA 4.671 4.671 4.479 0.192 RESID 60 (H): C 173.926 173.926 173.570 0.356 RESID 60 (H): CA 55.429 55.429 55.352 0.077 RESID 60 (H): CB 29.157 29.157 32.128 -2.971 RESID 60 (H): H 8.547 8.547 8.392 0.155 RESID 61 (H): N 120.017 120.017 118.683 1.334 RESID 61 (H): HA 4.667 4.667 4.199 0.468 RESID 61 (H): C 173.994 173.994 174.236 -0.242 RESID 61 (H): CA 55.433 55.433 56.349 -0.916 RESID 61 (H): CB 29.201 29.201 27.978 1.223 RESID 61 (H): H 8.662 8.662 7.280 1.382 RESID 62 (H): N 120.463 120.463 119.809 0.654 RESID 62 (H): HA 4.657 4.657 4.125 0.531 RESID 62 (H): C 173.939 173.939 174.618 -0.679 RESID 62 (H): CA 55.376 55.376 55.629 -0.253 RESID 62 (H): CB 29.291 29.291 29.674 -0.383 RESID 62 (H): H 8.729 8.729 8.659 0.070 RESID 63 (H): N 120.370 120.370 123.184 -2.814 RESID 63 (H): HA 4.658 4.658 4.639 0.019 RESID 63 (H): C 173.564 173.564 174.590 -1.026 RESID 63 (H): CA 55.608 55.608 55.681 -0.073 RESID 63 (H): CB 29.365 29.365 27.840 1.525 RESID 63 (H): H 8.619 8.619 8.129 0.490 N HA C CA CB H RESID 3 (E): 3.970 -0.030 0.765 -0.188 -0.343 0.597 RESID 4 (G): 1.665 ----- -0.435 0.455 ----- 0.012 RESID 5 (G): 0.849 ----- -0.035 -0.629 ----- 0.231 RESID 6 (D): 0.033 0.044 1.076 -0.005 -1.038 -0.393 RESID 7 (F): 1.700 -0.081 1.183 0.121 -0.589 0.414 RESID 8 (D): -0.166 -0.159 0.628 0.115 -0.755 -0.464 RESID 9 (N): 0.869 -0.150 -0.504 -0.171 -1.279 -0.153 RESID 10 (Y): -0.206 -0.150 -0.207 -0.211 0.186 -0.365 RESID 11 (Y): -0.305 -0.029 -0.540 1.236 1.791 0.007 RESID 12 (G): -2.512 ----- 0.130 -0.155 ----- -0.586 RESID 13 (A): -0.956 -0.059 1.430 0.489 -0.187 0.281 RESID 14 (D): -2.264 0.423 0.732 -0.992 0.005 -0.036 RESID 15 (N): 5.438 0.275 0.093 -1.041 0.420 -0.197 RESID 16 (Q): -1.446 -0.026 -0.455 -1.248 0.194 -0.385 RESID 17 (S): 4.585 -0.106 1.369 0.638 0.488 0.408 RESID 18 (E): 0.700 -0.182 -0.663 -0.874 -0.773 0.163 RESID 19 (C): 3.726 0.157 0.533 -2.204 1.258 -0.555 RESID 20 (E): 6.309 -0.117 -0.122 0.245 -1.319 0.186 RESID 21 (Y): -0.110 -0.065 -0.082 -1.283 -0.460 -0.120 RESID 22 (T): 3.766 -0.027 1.349 -0.652 1.060 -0.505 RESID 23 (D): 6.223 -0.143 -0.113 -0.126 -1.105 -0.361 RESID 24 (W): 3.294 -0.386 0.640 0.319 -0.509 -0.007 RESID 25 (K): 2.736 0.119 1.090 1.463 1.127 0.204 RESID 26 (S): -0.736 -0.087 -0.211 -0.865 -0.690 0.248 RESID 27 (S): -0.991 -0.182 0.038 0.454 0.750 0.332 RESID 28 (G): 3.182 ----- 1.164 1.580 ----- 0.597 RESID 29 (A): -0.007 -0.206 1.264 0.322 -0.200 0.007 RESID 30 (L): -1.818 -0.158 ----- 0.986 -0.519 0.246 RESID 31 (I): 0.723 -0.508 ----- 4.445 -0.173 -0.068 RESID 32 (P): ----- -0.305 2.966 2.321 1.022 ----- RESID 33 (A): -1.526 -0.264 2.128 3.104 -1.661 -0.810 RESID 34 (I): 4.115 -0.586 1.378 2.840 -1.415 0.660 RESID 35 (Y): -3.667 0.055 1.284 0.001 -0.118 0.460 RESID 36 (M): 0.144 0.796 0.282 -0.272 0.697 0.426 RESID 37 (L): 2.294 0.064 0.205 0.798 1.449 0.458 RESID 38 (V): 1.928 -0.433 0.389 2.535 -0.372 0.998 RESID 39 (F): -2.517 0.117 2.336 -1.261 -0.558 0.171 RESID 40 (L): 3.103 -0.240 3.781 3.212 1.244 0.548 RESID 41 (L): -1.457 -0.352 2.160 0.977 -0.891 0.648 RESID 42 (G): -0.752 ----- 0.285 -0.696 ----- -0.078 RESID 43 (T): -1.362 0.026 1.155 0.826 -0.104 0.550 RESID 44 (T): -1.128 0.445 0.364 -0.625 2.336 -0.488 RESID 45 (G): -0.613 ----- 1.163 1.580 ----- 0.241 RESID 46 (N): 1.831 -0.279 0.867 1.956 -1.038 0.097 RESID 47 (G): -0.025 ----- 1.176 1.922 ----- 0.425 RESID 48 (L): 6.364 -0.572 3.658 2.341 -0.806 0.408 RESID 49 (V): 5.371 -0.393 1.425 2.832 -0.318 0.415 RESID 50 (L): -2.264 -0.474 ----- 0.687 -0.356 -0.360 RESID 51 (W): -0.492 0.017 0.561 0.781 1.444 0.075 RESID 52 (T): -1.476 0.087 2.277 4.643 1.074 -0.002 RESID 53 (V): 1.696 -0.426 2.217 4.129 -0.755 0.842 RESID 54 (F): -0.541 -0.330 ----- 2.944 -2.044 0.568 RESID 55 (R): -0.357 -0.447 ----- 1.159 -0.574 0.474 RESID 56 (K): 0.684 0.086 ----- 1.341 1.408 -0.161 RESID 57 (K): -0.083 0.446 -0.057 -1.580 1.279 0.025 RESID 58 (G): 4.783 ----- -0.780 0.891 ----- 0.542 RESID 59 (H): -0.455 0.478 -1.192 -3.733 0.775 0.960 RESID 60 (H): 1.321 0.192 0.356 0.077 -2.971 0.155 RESID 61 (H): 1.334 0.468 -0.242 -0.916 1.223 1.382 RESID 62 (H): 0.654 0.531 -0.679 -0.253 -0.383 0.070 RESID 63 (H): -2.814 0.019 -1.026 -0.073 1.525 0.490 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 61 Average Difference: -0.901 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 65 Average Difference: 0.037 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 56 Average Difference: -0.685 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 62 Average Difference: -0.578 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 54 Average Difference: 0.036 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 61 Average Difference: -0.158 +/- 0.433 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 119.297 4.248 RESID 2 (E): HA 4.386 4.386 4.212 0.174 RESID 2 (E): C 175.742 175.742 177.628 -1.886 RESID 2 (E): CA 56.363 56.363 57.568 -1.205 RESID 2 (E): CB 29.755 29.755 29.773 -0.018 RESID 2 (E): H 8.765 8.765 8.507 0.258 RESID 3 (E): N 122.227 122.227 119.900 2.327 RESID 3 (E): HA 4.333 4.333 4.298 0.035 RESID 3 (E): C 176.636 176.636 176.368 0.268 RESID 3 (E): CA 56.488 56.488 56.179 0.309 RESID 3 (E): CB 29.757 29.757 28.109 1.648 RESID 3 (E): H 8.550 8.550 8.575 -0.025 RESID 4 (G): N 110.108 110.108 109.662 0.446 RESID 4 (G): C 174.548 174.548 174.293 0.255 RESID 4 (G): CA 45.475 45.475 44.789 0.686 RESID 4 (G): H 8.453 8.453 8.496 -0.043 RESID 5 (G): N 108.466 108.466 109.502 -1.036 RESID 5 (G): C 173.790 173.790 173.849 -0.059 RESID 5 (G): CA 45.364 45.364 45.241 0.123 RESID 5 (G): H 8.168 8.168 7.880 0.288 RESID 6 (D): N 119.764 119.764 119.023 0.741 RESID 6 (D): HA 4.583 4.583 4.733 -0.150 RESID 6 (D): C 175.811 175.811 175.507 0.304 RESID 6 (D): CA 53.992 53.992 53.564 0.428 RESID 6 (D): CB 40.257 40.257 43.176 -2.919 RESID 6 (D): H 8.187 8.187 8.406 -0.219 RESID 7 (F): N 119.941 119.941 120.538 -0.597 RESID 7 (F): HA 4.566 4.566 4.158 0.408 RESID 7 (F): C 175.636 175.636 173.629 2.007 RESID 7 (F): CA 58.071 58.071 58.891 -0.820 RESID 7 (F): CB 39.319 39.319 38.311 1.008 RESID 7 (F): H 8.103 8.103 7.928 0.175 RESID 8 (D): N 120.418 120.418 120.392 0.026 RESID 8 (D): HA 4.537 4.537 4.592 -0.055 RESID 8 (D): C 175.548 175.548 174.719 0.829 RESID 8 (D): CA 54.373 54.373 53.705 0.669 RESID 8 (D): CB 40.386 40.386 40.982 -0.596 RESID 8 (D): H 8.177 8.177 8.272 -0.095 RESID 9 (N): N 118.260 118.260 116.994 1.266 RESID 9 (N): HA 4.587 4.587 4.295 0.292 RESID 9 (N): C 174.782 174.782 173.718 1.064 RESID 9 (N): CA 53.397 53.397 53.099 0.298 RESID 9 (N): CB 38.762 38.762 39.269 -0.507 RESID 9 (N): H 8.057 8.057 7.687 0.370 RESID 10 (Y): N 120.145 120.145 117.961 2.184 RESID 10 (Y): HA 4.439 4.439 4.356 0.083 RESID 10 (Y): C 175.520 175.520 174.393 1.127 RESID 10 (Y): CA 58.369 58.369 56.835 1.534 RESID 10 (Y): CB 38.749 38.749 37.744 1.005 RESID 10 (Y): H 7.951 7.951 7.303 0.648 RESID 11 (Y): N 121.223 121.223 115.590 5.633 RESID 11 (Y): HA 4.499 4.499 4.063 0.436 RESID 11 (Y): C 175.974 175.974 175.511 0.463 RESID 11 (Y): CA 58.073 58.073 58.504 -0.431 RESID 11 (Y): CB 38.671 38.671 35.781 2.890 RESID 11 (Y): H 7.971 7.971 7.183 0.788 RESID 12 (G): N 109.861 109.861 103.696 6.165 RESID 12 (G): C 173.775 173.775 174.285 -0.510 RESID 12 (G): CA 45.380 45.380 44.462 0.918 RESID 12 (G): H 7.769 7.769 7.679 0.090 RESID 13 (A): N 123.378 123.378 121.186 2.192 RESID 13 (A): HA 4.302 4.302 3.869 0.433 RESID 13 (A): C 177.509 177.509 177.266 0.243 RESID 13 (A): CA 52.627 52.627 53.613 -0.986 RESID 13 (A): CB 19.444 19.444 18.108 1.336 RESID 13 (A): H 7.975 7.975 7.919 0.056 RESID 14 (D): N 118.494 118.494 115.505 2.989 RESID 14 (D): HA 4.634 4.634 4.368 0.266 RESID 14 (D): C 175.747 175.747 174.801 0.946 RESID 14 (D): CA 54.002 54.002 55.882 -1.880 RESID 14 (D): CB 40.162 40.162 39.335 0.827 RESID 14 (D): H 8.307 8.307 8.644 -0.337 RESID 15 (N): N 118.834 118.834 117.694 1.140 RESID 15 (N): HA 4.662 4.662 4.968 -0.306 RESID 15 (N): C 175.258 175.258 174.856 0.402 RESID 15 (N): CA 53.515 53.515 52.951 0.564 RESID 15 (N): CB 38.757 38.757 39.808 -1.051 RESID 15 (N): H 8.221 8.221 8.061 0.160 RESID 16 (Q): N 120.413 120.413 122.361 -1.948 RESID 16 (Q): HA 4.355 4.355 4.228 0.127 RESID 16 (Q): C 176.096 176.096 175.399 0.697 RESID 16 (Q): CA 56.240 56.240 57.465 -1.225 RESID 16 (Q): CB 29.370 29.370 27.068 2.302 RESID 16 (Q): H 8.295 8.295 8.911 -0.616 RESID 17 (S): N 116.692 116.692 114.264 2.428 RESID 17 (S): HA 4.428 4.428 4.359 0.069 RESID 17 (S): C 174.523 174.523 173.714 0.809 RESID 17 (S): CA 58.683 58.683 58.882 -0.199 RESID 17 (S): CB 63.794 63.794 63.864 -0.070 RESID 17 (S): H 8.267 8.267 8.344 -0.077 RESID 18 (E): N 122.142 122.142 121.610 0.532 RESID 18 (E): HA 4.363 4.363 4.173 0.190 RESID 18 (E): C 175.937 175.937 176.735 -0.798 RESID 18 (E): CA 56.305 56.305 56.512 -0.207 RESID 18 (E): CB 29.506 29.506 29.130 0.376 RESID 18 (E): H 8.330 8.330 8.627 -0.297 RESID 19 (C): N 120.077 120.077 119.047 1.030 RESID 19 (C): HA 4.432 4.432 4.316 0.116 RESID 19 (C): C 174.442 174.442 176.842 -2.400 RESID 19 (C): CA 58.613 58.613 60.392 -1.779 RESID 19 (C): CB 27.999 27.999 27.122 0.877 RESID 19 (C): H 8.276 8.276 8.821 -0.545 RESID 20 (E): N 123.369 123.369 120.244 3.125 RESID 20 (E): HA 4.303 4.303 4.176 0.127 RESID 20 (E): C 175.858 175.858 177.044 -1.186 RESID 20 (E): CA 56.457 56.457 58.801 -2.345 RESID 20 (E): CB 29.150 29.150 29.210 -0.060 RESID 20 (E): H 8.400 8.400 8.731 -0.331 RESID 21 (Y): N 119.980 119.980 115.256 4.724 RESID 21 (Y): HA 4.544 4.544 4.591 -0.047 RESID 21 (Y): C 175.669 175.669 176.271 -0.602 RESID 21 (Y): CA 58.103 58.103 58.289 -0.186 RESID 21 (Y): CB 38.677 38.677 39.203 -0.526 RESID 21 (Y): H 7.991 7.991 8.138 -0.147 RESID 22 (T): N 113.984 113.984 109.597 4.387 RESID 22 (T): HA 4.164 4.164 4.582 -0.418 RESID 22 (T): C 174.259 174.259 174.700 -0.441 RESID 22 (T): CA 62.381 62.381 61.927 0.454 RESID 22 (T): CB 69.551 69.551 70.259 -0.708 RESID 22 (T): H 7.821 7.821 8.304 -0.483 RESID 23 (D): N 121.930 121.930 120.847 1.083 RESID 23 (D): HA 4.671 4.671 4.902 -0.231 RESID 23 (D): C 176.164 176.164 176.158 0.006 RESID 23 (D): CA 53.681 53.681 54.341 -0.660 RESID 23 (D): CB 39.606 39.606 42.520 -2.914 RESID 23 (D): H 8.106 8.106 8.171 -0.065 RESID 24 (W): N 121.947 121.947 119.115 2.832 RESID 24 (W): HA 4.482 4.482 4.840 -0.358 RESID 24 (W): C 176.496 176.496 175.815 0.681 RESID 24 (W): CA 58.238 58.238 57.433 0.805 RESID 24 (W): CB 29.189 29.189 29.093 0.096 RESID 24 (W): H 7.991 7.991 7.842 0.149 RESID 25 (K): N 119.673 119.673 116.994 2.679 RESID 25 (K): HA 3.989 3.989 4.008 -0.019 RESID 25 (K): C 176.770 176.770 176.223 0.547 RESID 25 (K): CA 57.467 57.467 55.788 1.679 RESID 25 (K): CB 31.953 31.953 30.563 1.390 RESID 25 (K): H 7.588 7.588 7.240 0.348 RESID 26 (S): N 114.157 114.157 114.983 -0.826 RESID 26 (S): HA 4.462 4.462 4.467 -0.005 RESID 26 (S): C 175.126 175.126 175.024 0.102 RESID 26 (S): CA 58.673 58.673 58.366 0.307 RESID 26 (S): CB 63.801 63.801 63.877 -0.076 RESID 26 (S): H 7.823 7.823 7.652 0.171 RESID 27 (S): N 117.353 117.353 119.783 -2.430 RESID 27 (S): HA 4.288 4.288 4.481 -0.193 RESID 27 (S): C 175.598 175.598 175.349 0.249 RESID 27 (S): CA 60.216 60.216 58.652 1.564 RESID 27 (S): CB 63.684 63.684 62.043 1.641 RESID 27 (S): H 8.178 8.178 8.489 -0.311 RESID 28 (G): N 110.249 110.249 108.268 1.981 RESID 28 (G): C 174.667 174.667 173.457 1.210 RESID 28 (G): CA 46.276 46.276 45.627 0.649 RESID 28 (G): H 8.359 8.359 8.154 0.205 RESID 29 (A): N 121.959 121.959 122.529 -0.570 RESID 29 (A): HA 4.328 4.328 4.623 -0.295 RESID 29 (A): C 177.873 177.873 176.824 1.049 RESID 29 (A): CA 53.261 53.261 52.862 0.399 RESID 29 (A): CB 19.637 19.637 19.933 -0.296 RESID 29 (A): H 7.931 7.931 7.654 0.277 RESID 30 (L): N 117.460 117.460 118.356 -0.896 RESID 30 (L): HA 4.208 4.208 4.398 -0.190 RESID 30 (L): CA 57.392 57.392 56.033 1.359 RESID 30 (L): CB 42.605 42.605 42.028 0.577 RESID 30 (L): H 7.924 7.924 8.116 -0.192 RESID 31 (I): N 117.379 117.379 118.251 -0.872 RESID 31 (I): HA 3.923 3.923 4.415 -0.492 RESID 31 (I): CA 66.011 66.011 62.445 3.566 RESID 31 (I): CB 35.223 35.223 37.250 -2.027 RESID 31 (I): H 8.100 8.100 8.126 -0.026 RESID 32 (P): HA 4.318 4.318 4.659 -0.341 RESID 32 (P): C 178.706 178.706 176.475 2.231 RESID 32 (P): CA 66.031 66.031 63.349 2.682 RESID 32 (P): CB 31.267 31.267 30.942 0.325 RESID 33 (A): N 119.040 119.040 119.382 -0.342 RESID 33 (A): HA 4.195 4.195 4.355 -0.160 RESID 33 (A): C 179.052 179.052 177.395 1.657 RESID 33 (A): CA 55.393 55.393 53.365 2.028 RESID 33 (A): CB 18.531 18.531 19.034 -0.503 RESID 33 (A): H 7.462 7.462 8.066 -0.604 RESID 34 (I): N 118.037 118.037 114.812 3.225 RESID 34 (I): HA 3.722 3.722 4.260 -0.538 RESID 34 (I): C 177.827 177.827 177.169 0.658 RESID 34 (I): CA 65.023 65.023 61.852 3.171 RESID 34 (I): CB 37.341 37.341 38.579 -1.238 RESID 34 (I): H 8.176 8.176 7.345 0.831 RESID 35 (Y): N 118.783 118.783 121.504 -2.721 RESID 35 (Y): HA 4.145 4.145 4.073 0.072 RESID 35 (Y): C 178.062 178.062 178.127 -0.065 RESID 35 (Y): CA 61.548 61.548 63.312 -1.764 RESID 35 (Y): CB 37.742 37.742 38.326 -0.584 RESID 35 (Y): H 8.306 8.306 7.518 0.788 RESID 36 (M): N 118.068 118.068 116.868 1.200 RESID 36 (M): HA 4.317 4.317 4.122 0.195 RESID 36 (M): C 178.183 178.183 178.235 -0.052 RESID 36 (M): CA 58.533 58.533 58.478 0.055 RESID 36 (M): CB 32.288 32.288 31.204 1.084 RESID 36 (M): H 8.090 8.090 8.376 -0.286 RESID 37 (L): N 120.316 120.316 117.964 2.352 RESID 37 (L): HA 4.115 4.115 4.122 -0.007 RESID 37 (L): C 178.353 178.353 178.781 -0.428 RESID 37 (L): CA 58.330 58.330 57.665 0.665 RESID 37 (L): CB 41.914 41.914 41.405 0.509 RESID 37 (L): H 8.106 8.106 8.039 0.067 RESID 38 (V): N 118.385 118.385 118.759 -0.374 RESID 38 (V): HA 3.529 3.529 3.846 -0.317 RESID 38 (V): C 178.216 178.216 177.342 0.874 RESID 38 (V): CA 67.042 67.042 66.465 0.577 RESID 38 (V): CB 31.625 31.625 32.002 -0.377 RESID 38 (V): H 8.305 8.305 7.916 0.389 RESID 39 (F): N 120.216 120.216 118.614 1.602 RESID 39 (F): HA 4.261 4.261 4.458 -0.197 RESID 39 (F): C 178.597 178.597 175.006 3.591 RESID 39 (F): CA 61.320 61.320 59.738 1.582 RESID 39 (F): CB 38.889 38.889 38.822 0.067 RESID 39 (F): H 8.196 8.196 8.670 -0.474 RESID 40 (L): N 120.772 120.772 118.311 2.461 RESID 40 (L): HA 4.050 4.050 4.511 -0.461 RESID 40 (L): C 179.666 179.666 176.078 3.588 RESID 40 (L): CA 57.906 57.906 54.399 3.507 RESID 40 (L): CB 42.340 42.340 41.561 0.779 RESID 40 (L): H 8.452 8.452 7.477 0.975 RESID 41 (L): N 119.185 119.185 114.039 5.146 RESID 41 (L): HA 4.099 4.099 4.509 -0.410 RESID 41 (L): C 178.878 178.878 177.302 1.576 RESID 41 (L): CA 57.386 57.386 55.863 1.523 RESID 41 (L): CB 41.855 41.855 41.957 -0.102 RESID 41 (L): H 8.435 8.435 7.283 1.152 RESID 42 (G): N 105.718 105.718 107.577 -1.859 RESID 42 (G): C 174.908 174.908 174.176 0.732 RESID 42 (G): CA 46.642 46.642 46.161 0.481 RESID 42 (G): H 8.208 8.208 7.941 0.267 RESID 43 (T): N 111.959 111.959 112.415 -0.456 RESID 43 (T): HA 4.348 4.348 4.175 0.173 RESID 43 (T): C 175.665 175.665 174.058 1.607 RESID 43 (T): CA 63.097 63.097 61.866 1.231 RESID 43 (T): CB 69.867 69.867 68.705 1.162 RESID 43 (T): H 7.789 7.789 7.231 0.558 RESID 44 (T): N 113.271 113.271 116.414 -3.143 RESID 44 (T): HA 4.308 4.308 3.869 0.439 RESID 44 (T): C 175.754 175.754 174.927 0.827 RESID 44 (T): CA 63.194 63.194 63.825 -0.631 RESID 44 (T): CB 70.171 70.171 67.552 2.619 RESID 44 (T): H 7.833 7.833 8.279 -0.446 RESID 45 (G): N 109.879 109.879 108.814 1.065 RESID 45 (G): C 175.221 175.221 175.824 -0.603 RESID 45 (G): CA 46.539 46.539 45.382 1.157 RESID 45 (G): H 8.259 8.259 7.642 0.617 RESID 46 (N): N 117.998 117.998 122.931 -4.933 RESID 46 (N): HA 4.612 4.612 4.407 0.205 RESID 46 (N): C 176.215 176.215 177.085 -0.870 RESID 46 (N): CA 54.840 54.840 56.404 -1.564 RESID 46 (N): CB 38.566 38.566 38.414 0.152 RESID 46 (N): H 8.235 8.235 8.294 -0.059 RESID 47 (G): N 106.990 106.990 105.815 1.175 RESID 47 (G): C 174.659 174.659 174.812 -0.153 RESID 47 (G): CA 46.979 46.979 45.766 1.213 RESID 47 (G): H 8.425 8.425 8.075 0.350 RESID 48 (L): N 120.699 120.699 120.238 0.461 RESID 48 (L): HA 4.300 4.300 4.578 -0.278 RESID 48 (L): C 179.482 179.482 176.809 2.673 RESID 48 (L): CA 57.445 57.445 55.004 2.441 RESID 48 (L): CB 41.566 41.566 42.210 -0.644 RESID 48 (L): H 7.956 7.956 7.899 0.057 RESID 49 (V): N 120.101 120.101 119.899 0.202 RESID 49 (V): HA 3.879 3.879 4.128 -0.249 RESID 49 (V): C 177.535 177.535 177.433 0.102 RESID 49 (V): CA 65.862 65.862 64.264 1.598 RESID 49 (V): CB 31.779 31.779 32.419 -0.640 RESID 49 (V): H 7.919 7.919 7.890 0.029 RESID 50 (L): N 119.268 119.268 118.686 0.582 RESID 50 (L): HA 4.043 4.043 4.394 -0.351 RESID 50 (L): CA 57.845 57.845 57.417 0.428 RESID 50 (L): CB 41.877 41.877 41.375 0.502 RESID 50 (L): H 7.731 7.731 7.353 0.378 RESID 51 (W): N 118.033 118.033 119.488 -1.455 RESID 51 (W): HA 4.592 4.592 4.666 -0.074 RESID 51 (W): C 177.302 177.302 176.042 1.260 RESID 51 (W): CA 59.789 59.789 58.789 1.000 RESID 51 (W): CB 30.207 30.207 29.377 0.830 RESID 51 (W): H 8.070 8.070 8.096 -0.026 RESID 52 (T): N 113.014 113.014 113.330 -0.316 RESID 52 (T): HA 3.746 3.746 4.597 -0.851 RESID 52 (T): C 176.361 176.361 173.340 3.021 RESID 52 (T): CA 66.443 66.443 61.458 4.985 RESID 52 (T): CB 69.017 69.017 68.634 0.383 RESID 52 (T): H 8.101 8.101 7.706 0.395 RESID 53 (V): N 120.231 120.231 120.298 -0.067 RESID 53 (V): HA 3.678 3.678 4.094 -0.416 RESID 53 (V): C 177.482 177.482 176.223 1.259 RESID 53 (V): CA 66.158 66.158 64.032 2.126 RESID 53 (V): CB 31.767 31.767 33.275 -1.508 RESID 53 (V): H 7.905 7.905 7.483 0.422 RESID 54 (F): N 118.609 118.609 117.866 0.743 RESID 54 (F): HA 4.233 4.233 4.583 -0.350 RESID 54 (F): CA 60.666 60.666 58.536 2.130 RESID 54 (F): CB 39.258 39.258 39.956 -0.698 RESID 54 (F): H 8.025 8.025 7.406 0.619 RESID 55 (R): N 117.305 117.305 121.091 -3.786 RESID 55 (R): HA 3.808 3.808 3.971 -0.163 RESID 55 (R): CA 57.710 57.710 57.780 -0.070 RESID 55 (R): CB 29.663 29.663 29.981 -0.318 RESID 55 (R): H 8.025 8.025 7.871 0.154 RESID 56 (K): N 118.321 118.321 118.801 -0.480 RESID 56 (K): HA 4.170 4.170 3.954 0.216 RESID 56 (K): CA 57.440 57.440 59.380 -1.940 RESID 56 (K): CB 32.929 32.929 31.805 1.124 RESID 56 (K): H 7.717 7.717 8.412 -0.695 RESID 57 (K): N 118.349 118.349 115.997 2.352 RESID 57 (K): HA 4.289 4.289 3.962 0.327 RESID 57 (K): C 176.891 176.891 176.988 -0.097 RESID 57 (K): CA 56.373 56.373 56.585 -0.212 RESID 57 (K): CB 32.864 32.864 32.313 0.551 RESID 57 (K): H 7.872 7.872 7.900 -0.028 RESID 58 (G): N 107.442 107.442 106.417 1.025 RESID 58 (G): C 173.263 173.263 174.058 -0.795 RESID 58 (G): CA 45.557 45.557 45.113 0.444 RESID 58 (G): H 8.060 8.060 7.835 0.225 RESID 59 (H): N 116.928 116.928 122.788 -5.860 RESID 59 (H): HA 4.668 4.668 4.160 0.508 RESID 59 (H): C 173.935 173.935 173.987 -0.052 RESID 59 (H): CA 55.085 55.085 58.508 -3.423 RESID 59 (H): CB 29.223 29.223 29.932 -0.709 RESID 59 (H): H 8.076 8.076 8.826 -0.750 RESID 60 (H): N 119.187 119.187 113.858 5.329 RESID 60 (H): HA 4.671 4.671 4.509 0.162 RESID 60 (H): C 173.926 173.926 174.148 -0.222 RESID 60 (H): CA 55.429 55.429 56.802 -1.373 RESID 60 (H): CB 29.157 29.157 32.643 -3.486 RESID 60 (H): H 8.547 8.547 8.284 0.263 RESID 61 (H): N 120.017 120.017 118.779 1.238 RESID 61 (H): HA 4.667 4.667 4.687 -0.020 RESID 61 (H): C 173.994 173.994 174.477 -0.483 RESID 61 (H): CA 55.433 55.433 55.537 -0.104 RESID 61 (H): CB 29.201 29.201 31.299 -2.098 RESID 61 (H): H 8.662 8.662 8.191 0.471 RESID 62 (H): N 120.463 120.463 126.481 -6.018 RESID 62 (H): HA 4.657 4.657 4.545 0.112 RESID 62 (H): C 173.939 173.939 175.919 -1.980 RESID 62 (H): CA 55.376 55.376 55.338 0.038 RESID 62 (H): CB 29.291 29.291 27.503 1.788 RESID 62 (H): H 8.729 8.729 8.776 -0.047 RESID 63 (H): N 120.370 120.370 120.163 0.207 RESID 63 (H): HA 4.658 4.658 4.232 0.426 RESID 63 (H): C 173.564 173.564 174.046 -0.482 RESID 63 (H): CA 55.608 55.608 57.095 -1.487 RESID 63 (H): CB 29.365 29.365 28.846 0.519 RESID 63 (H): H 8.619 8.619 8.677 -0.058 N HA C CA CB H RESID 3 (E): 2.327 0.035 0.268 0.309 1.648 -0.025 RESID 4 (G): 0.446 ----- 0.255 0.686 ----- -0.043 RESID 5 (G): -1.036 ----- -0.059 0.123 ----- 0.288 RESID 6 (D): 0.741 -0.150 0.304 0.428 -2.919 -0.219 RESID 7 (F): -0.597 0.408 2.007 -0.820 1.008 0.175 RESID 8 (D): 0.026 -0.055 0.829 0.669 -0.596 -0.095 RESID 9 (N): 1.266 0.292 1.064 0.298 -0.507 0.370 RESID 10 (Y): 2.184 0.083 1.127 1.534 1.005 0.648 RESID 11 (Y): 5.633 0.436 0.463 -0.431 2.890 0.788 RESID 12 (G): 6.165 ----- -0.510 0.918 ----- 0.090 RESID 13 (A): 2.192 0.433 0.243 -0.986 1.336 0.056 RESID 14 (D): 2.989 0.266 0.946 -1.880 0.827 -0.337 RESID 15 (N): 1.140 -0.306 0.402 0.564 -1.051 0.160 RESID 16 (Q): -1.948 0.127 0.697 -1.225 2.302 -0.616 RESID 17 (S): 2.428 0.069 0.809 -0.199 -0.070 -0.077 RESID 18 (E): 0.532 0.190 -0.798 -0.207 0.376 -0.297 RESID 19 (C): 1.030 0.116 -2.400 -1.779 0.877 -0.545 RESID 20 (E): 3.125 0.127 -1.186 -2.345 -0.060 -0.331 RESID 21 (Y): 4.724 -0.047 -0.602 -0.186 -0.526 -0.147 RESID 22 (T): 4.387 -0.418 -0.441 0.454 -0.708 -0.483 RESID 23 (D): 1.083 -0.231 0.006 -0.660 -2.914 -0.065 RESID 24 (W): 2.832 -0.358 0.681 0.805 0.096 0.149 RESID 25 (K): 2.679 -0.019 0.547 1.679 1.390 0.348 RESID 26 (S): -0.826 -0.005 0.102 0.307 -0.076 0.171 RESID 27 (S): -2.430 -0.193 0.249 1.564 1.641 -0.311 RESID 28 (G): 1.981 ----- 1.210 0.649 ----- 0.205 RESID 29 (A): -0.570 -0.295 1.049 0.399 -0.296 0.277 RESID 30 (L): -0.896 -0.190 ----- 1.359 0.577 -0.192 RESID 31 (I): -0.872 -0.492 ----- 3.566 -2.027 -0.026 RESID 32 (P): ----- -0.341 2.231 2.682 0.325 ----- RESID 33 (A): -0.342 -0.160 1.657 2.028 -0.503 -0.604 RESID 34 (I): 3.225 -0.538 0.658 3.171 -1.238 0.831 RESID 35 (Y): -2.721 0.072 -0.065 -1.764 -0.584 0.788 RESID 36 (M): 1.200 0.195 -0.052 0.055 1.084 -0.286 RESID 37 (L): 2.352 -0.007 -0.428 0.665 0.509 0.067 RESID 38 (V): -0.374 -0.317 0.874 0.577 -0.377 0.389 RESID 39 (F): 1.602 -0.197 3.591 1.582 0.067 -0.474 RESID 40 (L): 2.461 -0.461 3.588 3.507 0.779 0.975 RESID 41 (L): 5.146 -0.410 1.576 1.523 -0.102 1.152 RESID 42 (G): -1.859 ----- 0.732 0.481 ----- 0.267 RESID 43 (T): -0.456 0.173 1.607 1.231 1.162 0.558 RESID 44 (T): -3.143 0.439 0.827 -0.631 2.619 -0.446 RESID 45 (G): 1.065 ----- -0.603 1.157 ----- 0.617 RESID 46 (N): -4.933 0.205 -0.870 -1.564 0.152 -0.059 RESID 47 (G): 1.175 ----- -0.153 1.213 ----- 0.350 RESID 48 (L): 0.461 -0.278 2.673 2.441 -0.644 0.057 RESID 49 (V): 0.202 -0.249 0.102 1.598 -0.640 0.029 RESID 50 (L): 0.582 -0.351 ----- 0.428 0.502 0.378 RESID 51 (W): -1.455 -0.074 1.260 1.000 0.830 -0.026 RESID 52 (T): -0.316 -0.851 3.021 4.985 0.383 0.395 RESID 53 (V): -0.067 -0.416 1.259 2.126 -1.508 0.422 RESID 54 (F): 0.743 -0.350 ----- 2.130 -0.698 0.619 RESID 55 (R): -3.786 -0.163 ----- -0.070 -0.318 0.154 RESID 56 (K): -0.480 0.216 ----- -1.940 1.124 -0.695 RESID 57 (K): 2.352 0.327 -0.097 -0.212 0.551 -0.028 RESID 58 (G): 1.025 ----- -0.795 0.444 ----- 0.225 RESID 59 (H): -5.860 0.508 -0.052 -3.423 -0.709 -0.750 RESID 60 (H): 5.329 0.162 -0.222 -1.373 -3.486 0.263 RESID 61 (H): 1.238 -0.020 -0.483 -0.104 -2.098 0.471 RESID 62 (H): -6.018 0.112 -1.980 0.038 1.788 -0.047 RESID 63 (H): 0.207 0.426 -0.482 -1.487 0.519 -0.058 DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 61 Average Difference: -0.714 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 65 Average Difference: 0.052 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 56 Average Difference: -0.442 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 62 Average Difference: -0.434 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 54 Average Difference: -0.068 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 61 Average Difference: -0.094 +/- 0.416 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 122.007 1.538 RESID 2 (E): HA 4.386 4.386 4.178 0.208 RESID 2 (E): C 175.742 175.742 175.761 -0.019 RESID 2 (E): CA 56.363 56.363 56.609 -0.247 RESID 2 (E): CB 29.755 29.755 29.983 -0.228 RESID 2 (E): H 8.765 8.765 8.715 0.050 RESID 3 (E): N 122.227 122.227 121.872 0.355 RESID 3 (E): HA 4.333 4.333 4.170 0.163 RESID 3 (E): C 176.636 176.636 177.306 -0.670 RESID 3 (E): CA 56.488 56.488 56.944 -0.457 RESID 3 (E): CB 29.757 29.757 29.832 -0.075 RESID 3 (E): H 8.550 8.550 8.683 -0.133 RESID 4 (G): N 110.108 110.108 108.215 1.893 RESID 4 (G): C 174.548 174.548 174.356 0.192 RESID 4 (G): CA 45.475 45.475 44.685 0.790 RESID 4 (G): H 8.453 8.453 8.222 0.231 RESID 5 (G): N 108.466 108.466 108.427 0.039 RESID 5 (G): C 173.790 173.790 172.914 0.876 RESID 5 (G): CA 45.364 45.364 45.408 -0.044 RESID 5 (G): H 8.168 8.168 7.977 0.191 RESID 6 (D): N 119.764 119.764 118.868 0.896 RESID 6 (D): HA 4.583 4.583 4.141 0.442 RESID 6 (D): C 175.811 175.811 174.755 1.056 RESID 6 (D): CA 53.992 53.992 53.989 0.003 RESID 6 (D): CB 40.257 40.257 41.533 -1.276 RESID 6 (D): H 8.187 8.187 7.306 0.881 RESID 7 (F): N 119.941 119.941 116.271 3.670 RESID 7 (F): HA 4.566 4.566 4.266 0.300 RESID 7 (F): C 175.636 175.636 173.671 1.965 RESID 7 (F): CA 58.071 58.071 57.280 0.791 RESID 7 (F): CB 39.319 39.319 36.582 2.737 RESID 7 (F): H 8.103 8.103 7.948 0.155 RESID 8 (D): N 120.418 120.418 117.450 2.968 RESID 8 (D): HA 4.537 4.537 4.703 -0.166 RESID 8 (D): C 175.548 175.548 175.178 0.370 RESID 8 (D): CA 54.373 54.373 53.384 0.989 RESID 8 (D): CB 40.386 40.386 39.795 0.591 RESID 8 (D): H 8.177 8.177 8.225 -0.048 RESID 9 (N): N 118.260 118.260 118.637 -0.377 RESID 9 (N): HA 4.587 4.587 4.771 -0.184 RESID 9 (N): C 174.782 174.782 175.036 -0.254 RESID 9 (N): CA 53.397 53.397 53.791 -0.394 RESID 9 (N): CB 38.762 38.762 39.308 -0.546 RESID 9 (N): H 8.057 8.057 7.823 0.234 RESID 10 (Y): N 120.145 120.145 118.786 1.359 RESID 10 (Y): HA 4.439 4.439 4.258 0.181 RESID 10 (Y): C 175.520 175.520 173.668 1.852 RESID 10 (Y): CA 58.369 58.369 59.480 -1.111 RESID 10 (Y): CB 38.749 38.749 36.794 1.955 RESID 10 (Y): H 7.951 7.951 8.720 -0.769 RESID 11 (Y): N 121.223 121.223 120.020 1.203 RESID 11 (Y): HA 4.499 4.499 4.576 -0.077 RESID 11 (Y): C 175.974 175.974 174.673 1.301 RESID 11 (Y): CA 58.073 58.073 57.911 0.162 RESID 11 (Y): CB 38.671 38.671 40.245 -1.574 RESID 11 (Y): H 7.971 7.971 7.785 0.186 RESID 12 (G): N 109.861 109.861 110.571 -0.710 RESID 12 (G): C 173.775 173.775 173.318 0.457 RESID 12 (G): CA 45.380 45.380 45.897 -0.517 RESID 12 (G): H 7.769 7.769 8.450 -0.681 RESID 13 (A): N 123.378 123.378 123.239 0.139 RESID 13 (A): HA 4.302 4.302 4.216 0.086 RESID 13 (A): C 177.509 177.509 175.956 1.553 RESID 13 (A): CA 52.627 52.627 52.356 0.271 RESID 13 (A): CB 19.444 19.444 19.303 0.141 RESID 13 (A): H 7.975 7.975 7.813 0.162 RESID 14 (D): N 118.494 118.494 120.419 -1.925 RESID 14 (D): HA 4.634 4.634 4.302 0.332 RESID 14 (D): C 175.747 175.747 174.692 1.055 RESID 14 (D): CA 54.002 54.002 54.268 -0.266 RESID 14 (D): CB 40.162 40.162 39.587 0.575 RESID 14 (D): H 8.307 8.307 8.470 -0.163 RESID 15 (N): N 118.834 118.834 116.379 2.455 RESID 15 (N): HA 4.662 4.662 4.386 0.276 RESID 15 (N): C 175.258 175.258 174.543 0.715 RESID 15 (N): CA 53.515 53.515 53.727 -0.212 RESID 15 (N): CB 38.757 38.757 38.561 0.196 RESID 15 (N): H 8.221 8.221 8.395 -0.174 RESID 16 (Q): N 120.413 120.413 122.416 -2.003 RESID 16 (Q): HA 4.355 4.355 4.386 -0.031 RESID 16 (Q): C 176.096 176.096 176.151 -0.055 RESID 16 (Q): CA 56.240 56.240 57.066 -0.826 RESID 16 (Q): CB 29.370 29.370 29.524 -0.154 RESID 16 (Q): H 8.295 8.295 8.767 -0.472 RESID 17 (S): N 116.692 116.692 113.887 2.805 RESID 17 (S): HA 4.428 4.428 4.461 -0.033 RESID 17 (S): C 174.523 174.523 173.886 0.637 RESID 17 (S): CA 58.683 58.683 58.331 0.352 RESID 17 (S): CB 63.794 63.794 63.940 -0.146 RESID 17 (S): H 8.267 8.267 7.948 0.319 RESID 18 (E): N 122.142 122.142 119.457 2.685 RESID 18 (E): HA 4.363 4.363 4.122 0.241 RESID 18 (E): C 175.937 175.937 175.506 0.431 RESID 18 (E): CA 56.305 56.305 57.158 -0.853 RESID 18 (E): CB 29.506 29.506 29.343 0.164 RESID 18 (E): H 8.330 8.330 8.434 -0.104 RESID 19 (C): N 120.077 120.077 117.499 2.578 RESID 19 (C): HA 4.432 4.432 4.551 -0.119 RESID 19 (C): C 174.442 174.442 175.389 -0.947 RESID 19 (C): CA 58.613 58.613 59.873 -1.260 RESID 19 (C): CB 27.999 27.999 28.191 -0.192 RESID 19 (C): H 8.276 8.276 8.171 0.105 RESID 20 (E): N 123.369 123.369 122.364 1.005 RESID 20 (E): HA 4.303 4.303 4.368 -0.065 RESID 20 (E): C 175.858 175.858 175.271 0.587 RESID 20 (E): CA 56.457 56.457 57.158 -0.701 RESID 20 (E): CB 29.150 29.150 27.049 2.100 RESID 20 (E): H 8.400 8.400 8.793 -0.393 RESID 21 (Y): N 119.980 119.980 119.531 0.449 RESID 21 (Y): HA 4.544 4.544 5.004 -0.460 RESID 21 (Y): C 175.669 175.669 174.869 0.800 RESID 21 (Y): CA 58.103 58.103 58.771 -0.668 RESID 21 (Y): CB 38.677 38.677 40.724 -2.047 RESID 21 (Y): H 7.991 7.991 8.767 -0.776 RESID 22 (T): N 113.984 113.984 115.155 -1.171 RESID 22 (T): HA 4.164 4.164 4.296 -0.132 RESID 22 (T): C 174.259 174.259 174.068 0.191 RESID 22 (T): CA 62.381 62.381 64.077 -1.696 RESID 22 (T): CB 69.551 69.551 69.850 -0.299 RESID 22 (T): H 7.821 7.821 8.092 -0.271 RESID 23 (D): N 121.930 121.930 122.676 -0.746 RESID 23 (D): HA 4.671 4.671 4.676 -0.005 RESID 23 (D): C 176.164 176.164 176.841 -0.677 RESID 23 (D): CA 53.681 53.681 54.527 -0.846 RESID 23 (D): CB 39.606 39.606 41.252 -1.646 RESID 23 (D): H 8.106 8.106 7.845 0.261 RESID 24 (W): N 121.947 121.947 117.943 4.004 RESID 24 (W): HA 4.482 4.482 4.783 -0.301 RESID 24 (W): C 176.496 176.496 175.394 1.102 RESID 24 (W): CA 58.238 58.238 57.627 0.611 RESID 24 (W): CB 29.189 29.189 29.645 -0.456 RESID 24 (W): H 7.991 7.991 7.793 0.198 RESID 25 (K): N 119.673 119.673 118.214 1.459 RESID 25 (K): HA 3.989 3.989 3.924 0.065 RESID 25 (K): C 176.770 176.770 178.056 -1.286 RESID 25 (K): CA 57.467 57.467 56.206 1.261 RESID 25 (K): CB 31.953 31.953 31.532 0.421 RESID 25 (K): H 7.588 7.588 6.786 0.802 RESID 26 (S): N 114.157 114.157 117.128 -2.971 RESID 26 (S): HA 4.462 4.462 3.987 0.475 RESID 26 (S): C 175.126 175.126 175.514 -0.388 RESID 26 (S): CA 58.673 58.673 61.335 -2.662 RESID 26 (S): CB 63.801 63.801 62.729 1.072 RESID 26 (S): H 7.823 7.823 7.643 0.180 RESID 27 (S): N 117.353 117.353 115.239 2.114 RESID 27 (S): HA 4.288 4.288 4.462 -0.174 RESID 27 (S): C 175.598 175.598 174.534 1.064 RESID 27 (S): CA 60.216 60.216 57.353 2.863 RESID 27 (S): CB 63.684 63.684 61.653 2.031 RESID 27 (S): H 8.178 8.178 8.109 0.069 RESID 28 (G): N 110.249 110.249 107.573 2.676 RESID 28 (G): C 174.667 174.667 173.281 1.386 RESID 28 (G): CA 46.276 46.276 45.516 0.760 RESID 28 (G): H 8.359 8.359 8.050 0.309 RESID 29 (A): N 121.959 121.959 121.896 0.063 RESID 29 (A): HA 4.328 4.328 4.488 -0.160 RESID 29 (A): C 177.873 177.873 176.300 1.573 RESID 29 (A): CA 53.261 53.261 53.069 0.192 RESID 29 (A): CB 19.637 19.637 19.829 -0.192 RESID 29 (A): H 7.931 7.931 7.816 0.115 RESID 30 (L): N 117.460 117.460 113.088 4.372 RESID 30 (L): HA 4.208 4.208 4.486 -0.278 RESID 30 (L): CA 57.392 57.392 55.745 1.647 RESID 30 (L): CB 42.605 42.605 41.955 0.650 RESID 30 (L): H 7.924 7.924 7.738 0.186 RESID 31 (I): N 117.379 117.379 122.433 -5.054 RESID 31 (I): HA 3.923 3.923 4.399 -0.476 RESID 31 (I): CA 66.011 66.011 63.361 2.650 RESID 31 (I): CB 35.223 35.223 36.449 -1.226 RESID 31 (I): H 8.100 8.100 8.151 -0.051 RESID 32 (P): HA 4.318 4.318 4.586 -0.268 RESID 32 (P): C 178.706 178.706 175.767 2.939 RESID 32 (P): CA 66.031 66.031 63.319 2.712 RESID 32 (P): CB 31.267 31.267 30.312 0.955 RESID 33 (A): N 119.040 119.040 121.158 -2.118 RESID 33 (A): HA 4.195 4.195 4.494 -0.299 RESID 33 (A): C 179.052 179.052 177.063 1.989 RESID 33 (A): CA 55.393 55.393 52.376 3.017 RESID 33 (A): CB 18.531 18.531 20.203 -1.672 RESID 33 (A): H 7.462 7.462 8.086 -0.624 RESID 34 (I): N 118.037 118.037 112.978 5.059 RESID 34 (I): HA 3.722 3.722 4.276 -0.554 RESID 34 (I): C 177.827 177.827 176.595 1.232 RESID 34 (I): CA 65.023 65.023 62.035 2.988 RESID 34 (I): CB 37.341 37.341 39.566 -2.225 RESID 34 (I): H 8.176 8.176 7.416 0.760 RESID 35 (Y): N 118.783 118.783 120.213 -1.430 RESID 35 (Y): HA 4.145 4.145 4.419 -0.274 RESID 35 (Y): C 178.062 178.062 175.641 2.421 RESID 35 (Y): CA 61.548 61.548 60.049 1.499 RESID 35 (Y): CB 37.742 37.742 37.755 -0.013 RESID 35 (Y): H 8.306 8.306 7.837 0.469 RESID 36 (M): N 118.068 118.068 116.155 1.913 RESID 36 (M): HA 4.317 4.317 4.710 -0.393 RESID 36 (M): C 178.183 178.183 177.180 1.003 RESID 36 (M): CA 58.533 58.533 56.260 2.273 RESID 36 (M): CB 32.288 32.288 32.818 -0.530 RESID 36 (M): H 8.090 8.090 7.862 0.228 RESID 37 (L): N 120.316 120.316 120.186 0.130 RESID 37 (L): HA 4.115 4.115 4.155 -0.040 RESID 37 (L): C 178.353 178.353 177.313 1.040 RESID 37 (L): CA 58.330 58.330 57.120 1.210 RESID 37 (L): CB 41.914 41.914 40.958 0.957 RESID 37 (L): H 8.106 8.106 8.276 -0.170 RESID 38 (V): N 118.385 118.385 116.581 1.804 RESID 38 (V): HA 3.529 3.529 3.946 -0.417 RESID 38 (V): C 178.216 178.216 177.051 1.165 RESID 38 (V): CA 67.042 67.042 63.624 3.418 RESID 38 (V): CB 31.625 31.625 32.514 -0.888 RESID 38 (V): H 8.305 8.305 7.315 0.990 RESID 39 (F): N 120.216 120.216 121.732 -1.516 RESID 39 (F): HA 4.261 4.261 4.226 0.035 RESID 39 (F): C 178.597 178.597 177.079 1.518 RESID 39 (F): CA 61.320 61.320 62.596 -1.276 RESID 39 (F): CB 38.889 38.889 39.241 -0.352 RESID 39 (F): H 8.196 8.196 8.185 0.011 RESID 40 (L): N 120.772 120.772 119.070 1.702 RESID 40 (L): HA 4.050 4.050 4.316 -0.266 RESID 40 (L): C 179.666 179.666 175.728 3.938 RESID 40 (L): CA 57.906 57.906 55.028 2.878 RESID 40 (L): CB 42.340 42.340 39.966 2.374 RESID 40 (L): H 8.452 8.452 8.242 0.210 RESID 41 (L): N 119.185 119.185 121.645 -2.460 RESID 41 (L): HA 4.099 4.099 4.519 -0.420 RESID 41 (L): C 178.878 178.878 177.226 1.652 RESID 41 (L): CA 57.386 57.386 56.310 1.076 RESID 41 (L): CB 41.855 41.855 43.733 -1.878 RESID 41 (L): H 8.435 8.435 7.901 0.534 RESID 42 (G): N 105.718 105.718 107.109 -1.391 RESID 42 (G): C 174.908 174.908 174.555 0.353 RESID 42 (G): CA 46.642 46.642 46.200 0.442 RESID 42 (G): H 8.208 8.208 8.387 -0.179 RESID 43 (T): N 111.959 111.959 113.332 -1.373 RESID 43 (T): HA 4.348 4.348 4.222 0.126 RESID 43 (T): C 175.665 175.665 174.109 1.556 RESID 43 (T): CA 63.097 63.097 63.315 -0.218 RESID 43 (T): CB 69.867 69.867 69.167 0.700 RESID 43 (T): H 7.789 7.789 7.484 0.305 RESID 44 (T): N 113.271 113.271 114.857 -1.586 RESID 44 (T): HA 4.308 4.308 3.911 0.397 RESID 44 (T): C 175.754 175.754 175.366 0.388 RESID 44 (T): CA 63.194 63.194 63.720 -0.526 RESID 44 (T): CB 70.171 70.171 68.187 1.984 RESID 44 (T): H 7.833 7.833 7.801 0.033 RESID 45 (G): N 109.879 109.879 108.130 1.749 RESID 45 (G): C 175.221 175.221 175.034 0.187 RESID 45 (G): CA 46.539 46.539 45.222 1.317 RESID 45 (G): H 8.259 8.259 7.741 0.518 RESID 46 (N): N 117.998 117.998 119.466 -1.468 RESID 46 (N): HA 4.612 4.612 4.802 -0.190 RESID 46 (N): C 176.215 176.215 176.571 -0.356 RESID 46 (N): CA 54.840 54.840 53.272 1.568 RESID 46 (N): CB 38.566 38.566 38.874 -0.308 RESID 46 (N): H 8.235 8.235 8.565 -0.330 RESID 47 (G): N 106.990 106.990 106.599 0.391 RESID 47 (G): C 174.659 174.659 174.886 -0.227 RESID 47 (G): CA 46.979 46.979 45.451 1.528 RESID 47 (G): H 8.425 8.425 7.702 0.723 RESID 48 (L): N 120.699 120.699 115.419 5.280 RESID 48 (L): HA 4.300 4.300 4.892 -0.592 RESID 48 (L): C 179.482 179.482 176.048 3.434 RESID 48 (L): CA 57.445 57.445 54.856 2.589 RESID 48 (L): CB 41.566 41.566 42.937 -1.371 RESID 48 (L): H 7.956 7.956 7.225 0.731 RESID 49 (V): N 120.101 120.101 118.033 2.068 RESID 49 (V): HA 3.879 3.879 4.172 -0.293 RESID 49 (V): C 177.535 177.535 175.656 1.879 RESID 49 (V): CA 65.862 65.862 63.344 2.518 RESID 49 (V): CB 31.779 31.779 32.389 -0.610 RESID 49 (V): H 7.919 7.919 7.621 0.298 RESID 50 (L): N 119.268 119.268 122.020 -2.752 RESID 50 (L): HA 4.043 4.043 4.691 -0.648 RESID 50 (L): CA 57.845 57.845 56.626 1.219 RESID 50 (L): CB 41.877 41.877 42.862 -0.985 RESID 50 (L): H 7.731 7.731 7.663 0.068 RESID 51 (W): N 118.033 118.033 123.873 -5.840 RESID 51 (W): HA 4.592 4.592 4.545 0.047 RESID 51 (W): C 177.302 177.302 176.188 1.114 RESID 51 (W): CA 59.789 59.789 59.577 0.212 RESID 51 (W): CB 30.207 30.207 29.021 1.186 RESID 51 (W): H 8.070 8.070 8.141 -0.071 RESID 52 (T): N 113.014 113.014 115.086 -2.072 RESID 52 (T): HA 3.746 3.746 3.771 -0.025 RESID 52 (T): C 176.361 176.361 174.672 1.689 RESID 52 (T): CA 66.443 66.443 62.071 4.372 RESID 52 (T): CB 69.017 69.017 68.262 0.755 RESID 52 (T): H 8.101 8.101 7.871 0.230 RESID 53 (V): N 120.231 120.231 121.938 -1.707 RESID 53 (V): HA 3.678 3.678 3.733 -0.055 RESID 53 (V): C 177.482 177.482 176.939 0.543 RESID 53 (V): CA 66.158 66.158 66.172 -0.014 RESID 53 (V): CB 31.767 31.767 31.649 0.117 RESID 53 (V): H 7.905 7.905 7.638 0.267 RESID 54 (F): N 118.609 118.609 116.498 2.111 RESID 54 (F): HA 4.233 4.233 4.367 -0.134 RESID 54 (F): CA 60.666 60.666 58.076 2.590 RESID 54 (F): CB 39.258 39.258 39.130 0.128 RESID 54 (F): H 8.025 8.025 7.721 0.304 RESID 55 (R): N 117.305 117.305 119.921 -2.616 RESID 55 (R): HA 3.808 3.808 3.191 0.617 RESID 55 (R): CA 57.710 57.710 57.513 0.197 RESID 55 (R): CB 29.663 29.663 30.132 -0.469 RESID 55 (R): H 8.025 8.025 6.865 1.160 RESID 56 (K): N 118.321 118.321 119.005 -0.684 RESID 56 (K): HA 4.170 4.170 4.072 0.098 RESID 56 (K): CA 57.440 57.440 58.618 -1.178 RESID 56 (K): CB 32.929 32.929 31.979 0.950 RESID 56 (K): H 7.717 7.717 8.113 -0.396 RESID 57 (K): N 118.349 118.349 116.157 2.192 RESID 57 (K): HA 4.289 4.289 4.261 0.028 RESID 57 (K): C 176.891 176.891 176.440 0.451 RESID 57 (K): CA 56.373 56.373 55.228 1.145 RESID 57 (K): CB 32.864 32.864 31.956 0.908 RESID 57 (K): H 7.872 7.872 7.478 0.394 RESID 58 (G): N 107.442 107.442 106.223 1.219 RESID 58 (G): C 173.263 173.263 174.086 -0.823 RESID 58 (G): CA 45.557 45.557 45.408 0.149 RESID 58 (G): H 8.060 8.060 7.756 0.304 RESID 59 (H): N 116.928 116.928 119.468 -2.540 RESID 59 (H): HA 4.668 4.668 3.600 1.068 RESID 59 (H): C 173.935 173.935 174.337 -0.402 RESID 59 (H): CA 55.085 55.085 59.173 -4.088 RESID 59 (H): CB 29.223 29.223 28.849 0.374 RESID 59 (H): H 8.076 8.076 8.086 -0.010 RESID 60 (H): N 119.187 119.187 115.056 4.131 RESID 60 (H): HA 4.671 4.671 4.749 -0.078 RESID 60 (H): C 173.926 173.926 175.483 -1.557 RESID 60 (H): CA 55.429 55.429 56.552 -1.123 RESID 60 (H): CB 29.157 29.157 32.870 -3.712 RESID 60 (H): H 8.547 8.547 8.465 0.082 RESID 61 (H): N 120.017 120.017 121.697 -1.680 RESID 61 (H): HA 4.667 4.667 4.792 -0.125 RESID 61 (H): C 173.994 173.994 176.240 -2.246 RESID 61 (H): CA 55.433 55.433 53.889 1.544 RESID 61 (H): CB 29.201 29.201 29.538 -0.337 RESID 61 (H): H 8.662 8.662 7.963 0.699 RESID 62 (H): N 120.463 120.463 125.043 -4.580 RESID 62 (H): HA 4.657 4.657 4.218 0.439 RESID 62 (H): C 173.939 173.939 175.736 -1.797 RESID 62 (H): CA 55.376 55.376 59.294 -3.918 RESID 62 (H): CB 29.291 29.291 30.242 -0.951 RESID 62 (H): H 8.729 8.729 8.557 0.172 RESID 63 (H): N 120.370 120.370 116.942 3.428 RESID 63 (H): HA 4.658 4.658 4.636 0.022 RESID 63 (H): C 173.564 173.564 174.463 -0.899 RESID 63 (H): CA 55.608 55.608 55.069 0.539 RESID 63 (H): CB 29.365 29.365 28.034 1.331 RESID 63 (H): H 8.619 8.619 8.489 0.130 N HA C CA CB H RESID 3 (E): 0.355 0.163 -0.670 -0.457 -0.075 -0.133 RESID 4 (G): 1.893 ----- 0.192 0.790 ----- 0.231 RESID 5 (G): 0.039 ----- 0.876 -0.044 ----- 0.191 RESID 6 (D): 0.896 0.442 1.056 0.003 -1.276 0.881 RESID 7 (F): 3.670 0.300 1.965 0.791 2.737 0.155 RESID 8 (D): 2.968 -0.166 0.370 0.989 0.591 -0.048 RESID 9 (N): -0.377 -0.184 -0.254 -0.394 -0.546 0.234 RESID 10 (Y): 1.359 0.181 1.852 -1.111 1.955 -0.769 RESID 11 (Y): 1.203 -0.077 1.301 0.162 -1.574 0.186 RESID 12 (G): -0.710 ----- 0.457 -0.517 ----- -0.681 RESID 13 (A): 0.139 0.086 1.553 0.271 0.141 0.162 RESID 14 (D): -1.925 0.332 1.055 -0.266 0.575 -0.163 RESID 15 (N): 2.455 0.276 0.715 -0.212 0.196 -0.174 RESID 16 (Q): -2.003 -0.031 -0.055 -0.826 -0.154 -0.472 RESID 17 (S): 2.805 -0.033 0.637 0.352 -0.146 0.319 RESID 18 (E): 2.685 0.241 0.431 -0.853 0.164 -0.104 RESID 19 (C): 2.578 -0.119 -0.947 -1.260 -0.192 0.105 RESID 20 (E): 1.005 -0.065 0.587 -0.701 2.100 -0.393 RESID 21 (Y): 0.449 -0.460 0.800 -0.668 -2.047 -0.776 RESID 22 (T): -1.171 -0.132 0.191 -1.696 -0.299 -0.271 RESID 23 (D): -0.746 -0.005 -0.677 -0.846 -1.646 0.261 RESID 24 (W): 4.004 -0.301 1.102 0.611 -0.456 0.198 RESID 25 (K): 1.459 0.065 -1.286 1.261 0.421 0.802 RESID 26 (S): -2.971 0.475 -0.388 -2.662 1.072 0.180 RESID 27 (S): 2.114 -0.174 1.064 2.863 2.031 0.069 RESID 28 (G): 2.676 ----- 1.386 0.760 ----- 0.309 RESID 29 (A): 0.063 -0.160 1.573 0.192 -0.192 0.115 RESID 30 (L): 4.372 -0.278 ----- 1.647 0.650 0.186 RESID 31 (I): -5.054 -0.476 ----- 2.650 -1.226 -0.051 RESID 32 (P): ----- -0.268 2.939 2.712 0.955 ----- RESID 33 (A): -2.118 -0.299 1.989 3.017 -1.672 -0.624 RESID 34 (I): 5.059 -0.554 1.232 2.988 -2.225 0.760 RESID 35 (Y): -1.430 -0.274 2.421 1.499 -0.013 0.469 RESID 36 (M): 1.913 -0.393 1.003 2.273 -0.530 0.228 RESID 37 (L): 0.130 -0.040 1.040 1.210 0.957 -0.170 RESID 38 (V): 1.804 -0.417 1.165 3.418 -0.888 0.990 RESID 39 (F): -1.516 0.035 1.518 -1.276 -0.352 0.011 RESID 40 (L): 1.702 -0.266 3.938 2.878 2.374 0.210 RESID 41 (L): -2.460 -0.420 1.652 1.076 -1.878 0.534 RESID 42 (G): -1.391 ----- 0.353 0.442 ----- -0.179 RESID 43 (T): -1.373 0.126 1.556 -0.218 0.700 0.305 RESID 44 (T): -1.586 0.397 0.388 -0.526 1.984 0.033 RESID 45 (G): 1.749 ----- 0.187 1.317 ----- 0.518 RESID 46 (N): -1.468 -0.190 -0.356 1.568 -0.308 -0.330 RESID 47 (G): 0.391 ----- -0.227 1.528 ----- 0.723 RESID 48 (L): 5.280 -0.592 3.434 2.589 -1.371 0.731 RESID 49 (V): 2.068 -0.293 1.879 2.518 -0.610 0.298 RESID 50 (L): -2.752 -0.648 ----- 1.219 -0.985 0.068 RESID 51 (W): -5.840 0.047 1.114 0.212 1.186 -0.071 RESID 52 (T): -2.072 -0.025 1.689 4.372 0.755 0.230 RESID 53 (V): -1.707 -0.055 0.543 -0.014 0.117 0.267 RESID 54 (F): 2.111 -0.134 ----- 2.590 0.128 0.304 RESID 55 (R): -2.616 0.617 ----- 0.197 -0.469 1.160 RESID 56 (K): -0.684 0.098 ----- -1.178 0.950 -0.396 RESID 57 (K): 2.192 0.028 0.451 1.145 0.908 0.394 RESID 58 (G): 1.219 ----- -0.823 0.149 ----- 0.304 RESID 59 (H): -2.540 1.068 -0.402 -4.088 0.374 -0.010 RESID 60 (H): 4.131 -0.078 -1.557 -1.123 -3.712 0.082 RESID 61 (H): -1.680 -0.125 -2.246 1.544 -0.337 0.699 RESID 62 (H): -4.580 0.439 -1.797 -3.918 -0.951 0.172 RESID 63 (H): 3.428 0.022 -0.899 0.539 1.331 0.130 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 61 Average Difference: -0.346 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 65 Average Difference: 0.022 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.379 ppm Count: 56 Average Difference: -0.662 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.717 ppm Count: 62 Average Difference: -0.504 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 54 Average Difference: 0.019 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 61 Average Difference: -0.138 +/- 0.405 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.041 2.504 RESID 2 (E): HA 4.386 4.386 4.088 0.298 RESID 2 (E): C 175.742 175.742 176.094 -0.352 RESID 2 (E): CA 56.363 56.363 56.781 -0.418 RESID 2 (E): CB 29.755 29.755 29.675 0.080 RESID 2 (E): H 8.765 8.765 8.454 0.311 RESID 3 (E): N 122.227 122.227 117.828 4.399 RESID 3 (E): HA 4.333 4.333 4.165 0.168 RESID 3 (E): C 176.636 176.636 177.791 -1.155 RESID 3 (E): CA 56.488 56.488 57.074 -0.586 RESID 3 (E): CB 29.757 29.757 29.920 -0.163 RESID 3 (E): H 8.550 8.550 8.634 -0.084 RESID 4 (G): N 110.108 110.108 109.157 0.951 RESID 4 (G): C 174.548 174.548 174.976 -0.428 RESID 4 (G): CA 45.475 45.475 45.180 0.295 RESID 4 (G): H 8.453 8.453 8.127 0.326 RESID 5 (G): N 108.466 108.466 110.980 -2.514 RESID 5 (G): C 173.790 173.790 174.216 -0.426 RESID 5 (G): CA 45.364 45.364 45.317 0.047 RESID 5 (G): H 8.168 8.168 8.059 0.109 RESID 6 (D): N 119.764 119.764 117.911 1.853 RESID 6 (D): HA 4.583 4.583 4.669 -0.086 RESID 6 (D): C 175.811 175.811 176.465 -0.654 RESID 6 (D): CA 53.992 53.992 52.817 1.175 RESID 6 (D): CB 40.257 40.257 40.463 -0.206 RESID 6 (D): H 8.187 8.187 8.074 0.113 RESID 7 (F): N 119.941 119.941 115.698 4.243 RESID 7 (F): HA 4.566 4.566 3.566 1.000 RESID 7 (F): C 175.636 175.636 175.020 0.616 RESID 7 (F): CA 58.071 58.071 58.630 -0.559 RESID 7 (F): CB 39.319 39.319 36.997 2.322 RESID 7 (F): H 8.103 8.103 7.628 0.475 RESID 8 (D): N 120.418 120.418 118.256 2.162 RESID 8 (D): HA 4.537 4.537 4.908 -0.371 RESID 8 (D): C 175.548 175.548 175.212 0.336 RESID 8 (D): CA 54.373 54.373 54.459 -0.086 RESID 8 (D): CB 40.386 40.386 41.467 -1.081 RESID 8 (D): H 8.177 8.177 8.159 0.018 RESID 9 (N): N 118.260 118.260 116.266 1.994 RESID 9 (N): HA 4.587 4.587 4.981 -0.394 RESID 9 (N): C 174.782 174.782 174.223 0.559 RESID 9 (N): CA 53.397 53.397 53.897 -0.500 RESID 9 (N): CB 38.762 38.762 40.367 -1.605 RESID 9 (N): H 8.057 8.057 8.269 -0.212 RESID 10 (Y): N 120.145 120.145 118.985 1.160 RESID 10 (Y): HA 4.439 4.439 4.645 -0.206 RESID 10 (Y): C 175.520 175.520 174.058 1.462 RESID 10 (Y): CA 58.369 58.369 58.850 -0.481 RESID 10 (Y): CB 38.749 38.749 39.739 -0.990 RESID 10 (Y): H 7.951 7.951 8.349 -0.398 RESID 11 (Y): N 121.223 121.223 122.066 -0.843 RESID 11 (Y): HA 4.499 4.499 4.661 -0.162 RESID 11 (Y): C 175.974 175.974 176.608 -0.634 RESID 11 (Y): CA 58.073 58.073 57.471 0.602 RESID 11 (Y): CB 38.671 38.671 36.497 2.174 RESID 11 (Y): H 7.971 7.971 8.333 -0.362 RESID 12 (G): N 109.861 109.861 110.465 -0.604 RESID 12 (G): C 173.775 173.775 173.674 0.101 RESID 12 (G): CA 45.380 45.380 45.573 -0.193 RESID 12 (G): H 7.769 7.769 8.130 -0.361 RESID 13 (A): N 123.378 123.378 120.860 2.518 RESID 13 (A): HA 4.302 4.302 4.373 -0.071 RESID 13 (A): C 177.509 177.509 175.521 1.988 RESID 13 (A): CA 52.627 52.627 52.332 0.295 RESID 13 (A): CB 19.444 19.444 19.870 -0.426 RESID 13 (A): H 7.975 7.975 7.481 0.494 RESID 14 (D): N 118.494 118.494 116.963 1.531 RESID 14 (D): HA 4.634 4.634 4.396 0.238 RESID 14 (D): C 175.747 175.747 175.120 0.627 RESID 14 (D): CA 54.002 54.002 54.690 -0.688 RESID 14 (D): CB 40.162 40.162 38.803 1.359 RESID 14 (D): H 8.307 8.307 8.444 -0.137 RESID 15 (N): N 118.834 118.834 113.802 5.032 RESID 15 (N): HA 4.662 4.662 4.318 0.344 RESID 15 (N): C 175.258 175.258 175.820 -0.562 RESID 15 (N): CA 53.515 53.515 53.966 -0.451 RESID 15 (N): CB 38.757 38.757 38.211 0.547 RESID 15 (N): H 8.221 8.221 8.327 -0.106 RESID 16 (Q): N 120.413 120.413 121.775 -1.362 RESID 16 (Q): HA 4.355 4.355 4.069 0.286 RESID 16 (Q): C 176.096 176.096 176.449 -0.353 RESID 16 (Q): CA 56.240 56.240 58.485 -2.245 RESID 16 (Q): CB 29.370 29.370 29.285 0.086 RESID 16 (Q): H 8.295 8.295 8.666 -0.371 RESID 17 (S): N 116.692 116.692 111.210 5.482 RESID 17 (S): HA 4.428 4.428 4.531 -0.103 RESID 17 (S): C 174.523 174.523 173.055 1.468 RESID 17 (S): CA 58.683 58.683 58.503 0.180 RESID 17 (S): CB 63.794 63.794 63.724 0.070 RESID 17 (S): H 8.267 8.267 8.292 -0.025 RESID 18 (E): N 122.142 122.142 120.652 1.490 RESID 18 (E): HA 4.363 4.363 4.609 -0.246 RESID 18 (E): C 175.937 175.937 174.652 1.285 RESID 18 (E): CA 56.305 56.305 57.015 -0.710 RESID 18 (E): CB 29.506 29.506 32.296 -2.790 RESID 18 (E): H 8.330 8.330 7.950 0.380 RESID 19 (C): N 120.077 120.077 121.085 -1.008 RESID 19 (C): HA 4.432 4.432 4.591 -0.159 RESID 19 (C): C 174.442 174.442 175.371 -0.929 RESID 19 (C): CA 58.613 58.613 59.553 -0.940 RESID 19 (C): CB 27.999 27.999 29.443 -1.444 RESID 19 (C): H 8.276 8.276 8.508 -0.232 RESID 20 (E): N 123.369 123.369 121.728 1.641 RESID 20 (E): HA 4.303 4.303 4.301 0.002 RESID 20 (E): C 175.858 175.858 176.172 -0.314 RESID 20 (E): CA 56.457 56.457 58.260 -1.803 RESID 20 (E): CB 29.150 29.150 29.681 -0.531 RESID 20 (E): H 8.400 8.400 8.800 -0.400 RESID 21 (Y): N 119.980 119.980 117.475 2.505 RESID 21 (Y): HA 4.544 4.544 4.853 -0.309 RESID 21 (Y): C 175.669 175.669 174.639 1.030 RESID 21 (Y): CA 58.103 58.103 58.162 -0.059 RESID 21 (Y): CB 38.677 38.677 40.421 -1.744 RESID 21 (Y): H 7.991 7.991 7.891 0.100 RESID 22 (T): N 113.984 113.984 112.413 1.571 RESID 22 (T): HA 4.164 4.164 4.605 -0.441 RESID 22 (T): C 174.259 174.259 174.939 -0.680 RESID 22 (T): CA 62.381 62.381 61.922 0.459 RESID 22 (T): CB 69.551 69.551 70.121 -0.570 RESID 22 (T): H 7.821 7.821 7.530 0.291 RESID 23 (D): N 121.930 121.930 123.616 -1.686 RESID 23 (D): HA 4.671 4.671 4.494 0.177 RESID 23 (D): C 176.164 176.164 178.168 -2.004 RESID 23 (D): CA 53.681 53.681 56.395 -2.714 RESID 23 (D): CB 39.606 39.606 41.104 -1.498 RESID 23 (D): H 8.106 8.106 7.985 0.121 RESID 24 (W): N 121.947 121.947 121.062 0.885 RESID 24 (W): HA 4.482 4.482 4.348 0.134 RESID 24 (W): C 176.496 176.496 175.743 0.753 RESID 24 (W): CA 58.238 58.238 59.630 -1.392 RESID 24 (W): CB 29.189 29.189 28.703 0.486 RESID 24 (W): H 7.991 7.991 8.768 -0.777 RESID 25 (K): N 119.673 119.673 113.132 6.541 RESID 25 (K): HA 3.989 3.989 3.808 0.181 RESID 25 (K): C 176.770 176.770 175.231 1.539 RESID 25 (K): CA 57.467 57.467 54.293 3.174 RESID 25 (K): CB 31.953 31.953 31.447 0.506 RESID 25 (K): H 7.588 7.588 6.788 0.800 RESID 26 (S): N 114.157 114.157 115.928 -1.771 RESID 26 (S): HA 4.462 4.462 4.100 0.362 RESID 26 (S): C 175.126 175.126 173.665 1.461 RESID 26 (S): CA 58.673 58.673 59.411 -0.738 RESID 26 (S): CB 63.801 63.801 63.050 0.750 RESID 26 (S): H 7.823 7.823 7.813 0.010 RESID 27 (S): N 117.353 117.353 121.629 -4.276 RESID 27 (S): HA 4.288 4.288 4.433 -0.145 RESID 27 (S): C 175.598 175.598 174.341 1.257 RESID 27 (S): CA 60.216 60.216 59.750 0.466 RESID 27 (S): CB 63.684 63.684 63.740 -0.056 RESID 27 (S): H 8.178 8.178 8.307 -0.129 RESID 28 (G): N 110.249 110.249 109.387 0.862 RESID 28 (G): C 174.667 174.667 173.555 1.112 RESID 28 (G): CA 46.276 46.276 46.361 -0.085 RESID 28 (G): H 8.359 8.359 7.772 0.587 RESID 29 (A): N 121.959 121.959 119.194 2.765 RESID 29 (A): HA 4.328 4.328 4.540 -0.212 RESID 29 (A): C 177.873 177.873 176.643 1.230 RESID 29 (A): CA 53.261 53.261 52.449 0.812 RESID 29 (A): CB 19.637 19.637 19.234 0.403 RESID 29 (A): H 7.931 7.931 7.838 0.093 RESID 30 (L): N 117.460 117.460 118.082 -0.622 RESID 30 (L): HA 4.208 4.208 4.503 -0.295 RESID 30 (L): CA 57.392 57.392 55.773 1.619 RESID 30 (L): CB 42.605 42.605 43.311 -0.706 RESID 30 (L): H 7.924 7.924 7.514 0.410 RESID 31 (I): N 117.379 117.379 121.485 -4.106 RESID 31 (I): HA 3.923 3.923 4.093 -0.170 RESID 31 (I): CA 66.011 66.011 64.783 1.228 RESID 31 (I): CB 35.223 35.223 35.966 -0.743 RESID 31 (I): H 8.100 8.100 8.280 -0.180 RESID 32 (P): HA 4.318 4.318 4.483 -0.165 RESID 32 (P): C 178.706 178.706 175.558 3.148 RESID 32 (P): CA 66.031 66.031 62.541 3.490 RESID 32 (P): CB 31.267 31.267 30.219 1.048 RESID 33 (A): N 119.040 119.040 119.905 -0.865 RESID 33 (A): HA 4.195 4.195 4.632 -0.437 RESID 33 (A): C 179.052 179.052 177.325 1.727 RESID 33 (A): CA 55.393 55.393 52.625 2.768 RESID 33 (A): CB 18.531 18.531 20.647 -2.116 RESID 33 (A): H 7.462 7.462 7.358 0.104 RESID 34 (I): N 118.037 118.037 117.967 0.070 RESID 34 (I): HA 3.722 3.722 4.194 -0.471 RESID 34 (I): C 177.827 177.827 177.071 0.756 RESID 34 (I): CA 65.023 65.023 63.403 1.620 RESID 34 (I): CB 37.341 37.341 39.575 -2.234 RESID 34 (I): H 8.176 8.176 7.457 0.719 RESID 35 (Y): N 118.783 118.783 118.716 0.067 RESID 35 (Y): HA 4.145 4.145 4.386 -0.241 RESID 35 (Y): C 178.062 178.062 176.025 2.037 RESID 35 (Y): CA 61.548 61.548 60.664 0.883 RESID 35 (Y): CB 37.742 37.742 37.896 -0.154 RESID 35 (Y): H 8.306 8.306 7.798 0.508 RESID 36 (M): N 118.068 118.068 116.622 1.446 RESID 36 (M): HA 4.317 4.317 4.614 -0.297 RESID 36 (M): C 178.183 178.183 176.033 2.150 RESID 36 (M): CA 58.533 58.533 56.687 1.846 RESID 36 (M): CB 32.288 32.288 32.787 -0.499 RESID 36 (M): H 8.090 8.090 7.637 0.453 RESID 37 (L): N 120.316 120.316 118.381 1.935 RESID 37 (L): HA 4.115 4.115 4.428 -0.313 RESID 37 (L): C 178.353 178.353 178.265 0.088 RESID 37 (L): CA 58.330 58.330 56.178 2.151 RESID 37 (L): CB 41.914 41.914 42.690 -0.776 RESID 37 (L): H 8.106 8.106 7.693 0.413 RESID 38 (V): N 118.385 118.385 118.290 0.095 RESID 38 (V): HA 3.529 3.529 3.806 -0.277 RESID 38 (V): C 178.216 178.216 177.570 0.646 RESID 38 (V): CA 67.042 67.042 65.408 1.634 RESID 38 (V): CB 31.625 31.625 31.838 -0.213 RESID 38 (V): H 8.305 8.305 7.977 0.328 RESID 39 (F): N 120.216 120.216 120.737 -0.521 RESID 39 (F): HA 4.261 4.261 4.035 0.226 RESID 39 (F): C 178.597 178.597 175.172 3.425 RESID 39 (F): CA 61.320 61.320 61.146 0.174 RESID 39 (F): CB 38.889 38.889 39.249 -0.360 RESID 39 (F): H 8.196 8.196 7.345 0.851 RESID 40 (L): N 120.772 120.772 116.341 4.431 RESID 40 (L): HA 4.050 4.050 4.130 -0.080 RESID 40 (L): C 179.666 179.666 175.641 4.025 RESID 40 (L): CA 57.906 57.906 53.916 3.990 RESID 40 (L): CB 42.340 42.340 41.747 0.593 RESID 40 (L): H 8.452 8.452 7.623 0.829 RESID 41 (L): N 119.185 119.185 119.539 -0.354 RESID 41 (L): HA 4.099 4.099 4.522 -0.423 RESID 41 (L): C 178.878 178.878 176.599 2.279 RESID 41 (L): CA 57.386 57.386 56.372 1.014 RESID 41 (L): CB 41.855 41.855 43.548 -1.693 RESID 41 (L): H 8.435 8.435 8.140 0.295 RESID 42 (G): N 105.718 105.718 107.609 -1.891 RESID 42 (G): C 174.908 174.908 174.818 0.090 RESID 42 (G): CA 46.642 46.642 46.854 -0.212 RESID 42 (G): H 8.208 8.208 8.066 0.142 RESID 43 (T): N 111.959 111.959 113.591 -1.632 RESID 43 (T): HA 4.348 4.348 4.395 -0.047 RESID 43 (T): C 175.665 175.665 173.981 1.684 RESID 43 (T): CA 63.097 63.097 63.016 0.082 RESID 43 (T): CB 69.867 69.867 69.590 0.277 RESID 43 (T): H 7.789 7.789 7.426 0.363 RESID 44 (T): N 113.271 113.271 113.456 -0.185 RESID 44 (T): HA 4.308 4.308 3.721 0.587 RESID 44 (T): C 175.754 175.754 175.026 0.728 RESID 44 (T): CA 63.194 63.194 63.350 -0.156 RESID 44 (T): CB 70.171 70.171 67.782 2.389 RESID 44 (T): H 7.833 7.833 7.628 0.205 RESID 45 (G): N 109.879 109.879 108.997 0.882 RESID 45 (G): C 175.221 175.221 174.605 0.616 RESID 45 (G): CA 46.539 46.539 45.067 1.472 RESID 45 (G): H 8.259 8.259 7.755 0.504 RESID 46 (N): N 117.998 117.998 117.243 0.755 RESID 46 (N): HA 4.612 4.612 4.901 -0.289 RESID 46 (N): C 176.215 176.215 176.400 -0.185 RESID 46 (N): CA 54.840 54.840 52.856 1.984 RESID 46 (N): CB 38.566 38.566 39.321 -0.755 RESID 46 (N): H 8.235 8.235 8.014 0.221 RESID 47 (G): N 106.990 106.990 108.038 -1.048 RESID 47 (G): C 174.659 174.659 174.219 0.440 RESID 47 (G): CA 46.979 46.979 45.960 1.019 RESID 47 (G): H 8.425 8.425 8.270 0.155 RESID 48 (L): N 120.699 120.699 118.002 2.697 RESID 48 (L): HA 4.300 4.300 4.608 -0.308 RESID 48 (L): C 179.482 179.482 177.252 2.230 RESID 48 (L): CA 57.445 57.445 54.273 3.172 RESID 48 (L): CB 41.566 41.566 41.773 -0.206 RESID 48 (L): H 7.956 7.956 7.527 0.429 RESID 49 (V): N 120.101 120.101 116.686 3.415 RESID 49 (V): HA 3.879 3.879 3.511 0.368 RESID 49 (V): C 177.535 177.535 177.972 -0.437 RESID 49 (V): CA 65.862 65.862 65.127 0.735 RESID 49 (V): CB 31.779 31.779 30.753 1.026 RESID 49 (V): H 7.919 7.919 7.976 -0.057 RESID 50 (L): N 119.268 119.268 119.556 -0.288 RESID 50 (L): HA 4.043 4.043 4.095 -0.052 RESID 50 (L): CA 57.845 57.845 57.546 0.299 RESID 50 (L): CB 41.877 41.877 41.672 0.205 RESID 50 (L): H 7.731 7.731 8.301 -0.570 RESID 51 (W): N 118.033 118.033 120.212 -2.179 RESID 51 (W): HA 4.592 4.592 4.364 0.228 RESID 51 (W): C 177.302 177.302 178.323 -1.021 RESID 51 (W): CA 59.789 59.789 61.658 -1.869 RESID 51 (W): CB 30.207 30.207 29.030 1.177 RESID 51 (W): H 8.070 8.070 7.561 0.509 RESID 52 (T): N 113.014 113.014 113.275 -0.261 RESID 52 (T): HA 3.746 3.746 4.257 -0.511 RESID 52 (T): C 176.361 176.361 175.128 1.233 RESID 52 (T): CA 66.443 66.443 64.522 1.921 RESID 52 (T): CB 69.017 69.017 68.128 0.889 RESID 52 (T): H 8.101 8.101 8.067 0.034 RESID 53 (V): N 120.231 120.231 118.369 1.862 RESID 53 (V): HA 3.678 3.678 4.030 -0.352 RESID 53 (V): C 177.482 177.482 174.551 2.931 RESID 53 (V): CA 66.158 66.158 63.481 2.676 RESID 53 (V): CB 31.767 31.767 34.051 -2.284 RESID 53 (V): H 7.905 7.905 8.237 -0.332 RESID 54 (F): N 118.609 118.609 118.316 0.293 RESID 54 (F): HA 4.233 4.233 4.840 -0.607 RESID 54 (F): CA 60.666 60.666 57.966 2.700 RESID 54 (F): CB 39.258 39.258 39.468 -0.210 RESID 54 (F): H 8.025 8.025 7.744 0.281 RESID 55 (R): N 117.305 117.305 121.260 -3.955 RESID 55 (R): HA 3.808 3.808 4.509 -0.701 RESID 55 (R): CA 57.710 57.710 56.782 0.928 RESID 55 (R): CB 29.663 29.663 31.311 -1.648 RESID 55 (R): H 8.025 8.025 7.713 0.312 RESID 56 (K): N 118.321 118.321 121.319 -2.998 RESID 56 (K): HA 4.170 4.170 3.970 0.200 RESID 56 (K): CA 57.440 57.440 59.011 -1.571 RESID 56 (K): CB 32.929 32.929 31.581 1.348 RESID 56 (K): H 7.717 7.717 7.834 -0.117 RESID 57 (K): N 118.349 118.349 117.558 0.791 RESID 57 (K): HA 4.289 4.289 3.973 0.316 RESID 57 (K): C 176.891 176.891 176.869 0.022 RESID 57 (K): CA 56.373 56.373 57.505 -1.131 RESID 57 (K): CB 32.864 32.864 32.410 0.454 RESID 57 (K): H 7.872 7.872 8.175 -0.303 RESID 58 (G): N 107.442 107.442 105.973 1.469 RESID 58 (G): C 173.263 173.263 173.448 -0.185 RESID 58 (G): CA 45.557 45.557 44.093 1.464 RESID 58 (G): H 8.060 8.060 7.614 0.446 RESID 59 (H): N 116.928 116.928 122.816 -5.888 RESID 59 (H): HA 4.668 4.668 3.579 1.089 RESID 59 (H): C 173.935 173.935 175.732 -1.797 RESID 59 (H): CA 55.085 55.085 58.319 -3.234 RESID 59 (H): CB 29.223 29.223 29.716 -0.493 RESID 59 (H): H 8.076 8.076 8.486 -0.410 RESID 60 (H): N 119.187 119.187 117.329 1.858 RESID 60 (H): HA 4.671 4.671 3.968 0.703 RESID 60 (H): C 173.926 173.926 175.760 -1.834 RESID 60 (H): CA 55.429 55.429 56.789 -1.361 RESID 60 (H): CB 29.157 29.157 29.304 -0.147 RESID 60 (H): H 8.547 8.547 7.765 0.782 RESID 61 (H): N 120.017 120.017 118.662 1.355 RESID 61 (H): HA 4.667 4.667 4.211 0.456 RESID 61 (H): C 173.994 173.994 173.984 0.010 RESID 61 (H): CA 55.433 55.433 57.398 -1.965 RESID 61 (H): CB 29.201 29.201 27.028 2.173 RESID 61 (H): H 8.662 8.662 7.620 1.042 RESID 62 (H): N 120.463 120.463 119.814 0.649 RESID 62 (H): HA 4.657 4.657 4.759 -0.102 RESID 62 (H): C 173.939 173.939 174.229 -0.290 RESID 62 (H): CA 55.376 55.376 56.442 -1.066 RESID 62 (H): CB 29.291 29.291 30.981 -1.690 RESID 62 (H): H 8.729 8.729 8.514 0.215 RESID 63 (H): N 120.370 120.370 123.916 -3.546 RESID 63 (H): HA 4.658 4.658 4.955 -0.297 RESID 63 (H): C 173.564 173.564 175.652 -2.088 RESID 63 (H): CA 55.608 55.608 56.450 -0.842 RESID 63 (H): CB 29.365 29.365 30.042 -0.677 RESID 63 (H): H 8.619 8.619 8.542 0.077 N HA C CA CB H RESID 3 (E): 4.399 0.168 -1.155 -0.586 -0.163 -0.084 RESID 4 (G): 0.951 ----- -0.428 0.295 ----- 0.326 RESID 5 (G): -2.514 ----- -0.426 0.047 ----- 0.109 RESID 6 (D): 1.853 -0.086 -0.654 1.175 -0.206 0.113 RESID 7 (F): 4.243 1.000 0.616 -0.559 2.322 0.475 RESID 8 (D): 2.162 -0.371 0.336 -0.086 -1.081 0.018 RESID 9 (N): 1.994 -0.394 0.559 -0.500 -1.605 -0.212 RESID 10 (Y): 1.160 -0.206 1.462 -0.481 -0.990 -0.398 RESID 11 (Y): -0.843 -0.162 -0.634 0.602 2.174 -0.362 RESID 12 (G): -0.604 ----- 0.101 -0.193 ----- -0.361 RESID 13 (A): 2.518 -0.071 1.988 0.295 -0.426 0.494 RESID 14 (D): 1.531 0.238 0.627 -0.688 1.359 -0.137 RESID 15 (N): 5.032 0.344 -0.562 -0.451 0.547 -0.106 RESID 16 (Q): -1.362 0.286 -0.353 -2.245 0.086 -0.371 RESID 17 (S): 5.482 -0.103 1.468 0.180 0.070 -0.025 RESID 18 (E): 1.490 -0.246 1.285 -0.710 -2.790 0.380 RESID 19 (C): -1.008 -0.159 -0.929 -0.940 -1.444 -0.232 RESID 20 (E): 1.641 0.002 -0.314 -1.803 -0.531 -0.400 RESID 21 (Y): 2.505 -0.309 1.030 -0.059 -1.744 0.100 RESID 22 (T): 1.571 -0.441 -0.680 0.459 -0.570 0.291 RESID 23 (D): -1.686 0.177 -2.004 -2.714 -1.498 0.121 RESID 24 (W): 0.885 0.134 0.753 -1.392 0.486 -0.777 RESID 25 (K): 6.541 0.181 1.539 3.174 0.506 0.800 RESID 26 (S): -1.771 0.362 1.461 -0.738 0.750 0.010 RESID 27 (S): -4.276 -0.145 1.257 0.466 -0.056 -0.129 RESID 28 (G): 0.862 ----- 1.112 -0.085 ----- 0.587 RESID 29 (A): 2.765 -0.212 1.230 0.812 0.403 0.093 RESID 30 (L): -0.622 -0.295 ----- 1.619 -0.706 0.410 RESID 31 (I): -4.106 -0.170 ----- 1.228 -0.743 -0.180 RESID 32 (P): ----- -0.165 3.148 3.490 1.048 ----- RESID 33 (A): -0.865 -0.437 1.727 2.768 -2.116 0.104 RESID 34 (I): 0.070 -0.471 0.756 1.620 -2.234 0.719 RESID 35 (Y): 0.067 -0.241 2.037 0.883 -0.154 0.508 RESID 36 (M): 1.446 -0.297 2.150 1.846 -0.499 0.453 RESID 37 (L): 1.935 -0.313 0.088 2.151 -0.776 0.413 RESID 38 (V): 0.095 -0.277 0.646 1.634 -0.213 0.328 RESID 39 (F): -0.521 0.226 3.425 0.174 -0.360 0.851 RESID 40 (L): 4.431 -0.080 4.025 3.990 0.593 0.829 RESID 41 (L): -0.354 -0.423 2.279 1.014 -1.693 0.295 RESID 42 (G): -1.891 ----- 0.090 -0.212 ----- 0.142 RESID 43 (T): -1.632 -0.047 1.684 0.082 0.277 0.363 RESID 44 (T): -0.185 0.587 0.728 -0.156 2.389 0.205 RESID 45 (G): 0.882 ----- 0.616 1.472 ----- 0.504 RESID 46 (N): 0.755 -0.289 -0.185 1.984 -0.755 0.221 RESID 47 (G): -1.048 ----- 0.440 1.019 ----- 0.155 RESID 48 (L): 2.697 -0.308 2.230 3.172 -0.206 0.429 RESID 49 (V): 3.415 0.368 -0.437 0.735 1.026 -0.057 RESID 50 (L): -0.288 -0.052 ----- 0.299 0.205 -0.570 RESID 51 (W): -2.179 0.228 -1.021 -1.869 1.177 0.509 RESID 52 (T): -0.261 -0.511 1.233 1.921 0.889 0.034 RESID 53 (V): 1.862 -0.352 2.931 2.676 -2.284 -0.332 RESID 54 (F): 0.293 -0.607 ----- 2.700 -0.210 0.281 RESID 55 (R): -3.955 -0.701 ----- 0.928 -1.648 0.312 RESID 56 (K): -2.998 0.200 ----- -1.571 1.348 -0.117 RESID 57 (K): 0.791 0.316 0.022 -1.131 0.454 -0.303 RESID 58 (G): 1.469 ----- -0.185 1.464 ----- 0.446 RESID 59 (H): -5.888 1.089 -1.797 -3.234 -0.493 -0.410 RESID 60 (H): 1.858 0.703 -1.834 -1.361 -0.147 0.782 RESID 61 (H): 1.355 0.456 0.010 -1.965 2.173 1.042 RESID 62 (H): 0.649 -0.102 -0.290 -1.066 -1.690 0.215 RESID 63 (H): -3.546 -0.297 -2.088 -0.842 -0.677 0.077 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 61 Average Difference: -0.521 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 65 Average Difference: -0.005 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.447 ppm Count: 56 Average Difference: -0.549 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 62 Average Difference: -0.328 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 54 Average Difference: 0.192 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 61 Average Difference: -0.152 +/- 0.382 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.545 123.545 121.009 2.536 RESID 2 (E): HA 4.386 4.386 4.170 0.216 RESID 2 (E): C 175.742 175.742 175.706 0.036 RESID 2 (E): CA 56.363 56.363 56.538 -0.175 RESID 2 (E): CB 29.755 29.755 29.751 0.004 RESID 2 (E): H 8.765 8.765 8.598 0.167 RESID 3 (E): N 122.227 122.227 121.491 0.736 RESID 3 (E): HA 4.333 4.333 4.348 -0.015 RESID 3 (E): C 176.636 176.636 177.073 -0.437 RESID 3 (E): CA 56.488 56.488 57.272 -0.784 RESID 3 (E): CB 29.757 29.757 30.167 -0.410 RESID 3 (E): H 8.550 8.550 8.639 -0.089 RESID 4 (G): N 110.108 110.108 105.247 4.861 RESID 4 (G): C 174.548 174.548 174.113 0.435 RESID 4 (G): CA 45.475 45.475 45.322 0.153 RESID 4 (G): H 8.453 8.453 8.125 0.328 RESID 5 (G): N 108.466 108.466 109.654 -1.188 RESID 5 (G): C 173.790 173.790 174.367 -0.577 RESID 5 (G): CA 45.364 45.364 45.726 -0.362 RESID 5 (G): H 8.168 8.168 8.668 -0.500 RESID 6 (D): N 119.764 119.764 118.631 1.133 RESID 6 (D): HA 4.583 4.583 3.961 0.622 RESID 6 (D): C 175.811 175.811 175.277 0.534 RESID 6 (D): CA 53.992 53.992 54.845 -0.853 RESID 6 (D): CB 40.257 40.257 40.059 0.199 RESID 6 (D): H 8.187 8.187 8.508 -0.321 RESID 7 (F): N 119.941 119.941 112.540 7.401 RESID 7 (F): HA 4.566 4.566 4.120 0.446 RESID 7 (F): C 175.636 175.636 174.917 0.719 RESID 7 (F): CA 58.071 58.071 58.961 -0.890 RESID 7 (F): CB 39.319 39.319 36.458 2.861 RESID 7 (F): H 8.103 8.103 7.783 0.320 RESID 8 (D): N 120.418 120.418 118.492 1.926 RESID 8 (D): HA 4.537 4.537 4.783 -0.246 RESID 8 (D): C 175.548 175.548 175.222 0.326 RESID 8 (D): CA 54.373 54.373 54.320 0.053 RESID 8 (D): CB 40.386 40.386 40.675 -0.289 RESID 8 (D): H 8.177 8.177 7.673 0.504 RESID 9 (N): N 118.260 118.260 117.281 0.979 RESID 9 (N): HA 4.587 4.587 4.828 -0.241 RESID 9 (N): C 174.782 174.782 174.513 0.269 RESID 9 (N): CA 53.397 53.397 54.183 -0.786 RESID 9 (N): CB 38.762 38.762 39.930 -1.168 RESID 9 (N): H 8.057 8.057 8.197 -0.140 RESID 10 (Y): N 120.145 120.145 120.334 -0.189 RESID 10 (Y): HA 4.439 4.439 4.406 0.033 RESID 10 (Y): C 175.520 175.520 174.151 1.369 RESID 10 (Y): CA 58.369 58.369 57.459 0.909 RESID 10 (Y): CB 38.749 38.749 38.807 -0.058 RESID 10 (Y): H 7.951 7.951 8.381 -0.430 RESID 11 (Y): N 121.223 121.223 115.945 5.278 RESID 11 (Y): HA 4.499 4.499 4.256 0.243 RESID 11 (Y): C 175.974 175.974 174.446 1.528 RESID 11 (Y): CA 58.073 58.073 57.823 0.250 RESID 11 (Y): CB 38.671 38.671 35.319 3.352 RESID 11 (Y): H 7.971 7.971 8.488 -0.517 RESID 12 (G): N 109.861 109.861 105.795 4.066 RESID 12 (G): C 173.775 173.775 172.912 0.863 RESID 12 (G): CA 45.380 45.380 44.966 0.414 RESID 12 (G): H 7.769 7.769 8.041 -0.272 RESID 13 (A): N 123.378 123.378 121.862 1.516 RESID 13 (A): HA 4.302 4.302 4.405 -0.103 RESID 13 (A): C 177.509 177.509 176.131 1.378 RESID 13 (A): CA 52.627 52.627 52.488 0.139 RESID 13 (A): CB 19.444 19.444 18.779 0.665 RESID 13 (A): H 7.975 7.975 7.676 0.299 RESID 14 (D): N 118.494 118.494 117.942 0.552 RESID 14 (D): HA 4.634 4.634 4.276 0.358 RESID 14 (D): C 175.747 175.747 174.492 1.255 RESID 14 (D): CA 54.002 54.002 54.521 -0.519 RESID 14 (D): CB 40.162 40.162 39.635 0.527 RESID 14 (D): H 8.307 8.307 8.283 0.024 RESID 15 (N): N 118.834 118.834 116.861 1.973 RESID 15 (N): HA 4.662 4.662 4.525 0.137 RESID 15 (N): C 175.258 175.258 175.779 -0.521 RESID 15 (N): CA 53.515 53.515 52.962 0.554 RESID 15 (N): CB 38.757 38.757 38.580 0.177 RESID 15 (N): H 8.221 8.221 7.849 0.372 RESID 16 (Q): N 120.413 120.413 118.791 1.622 RESID 16 (Q): HA 4.355 4.355 4.194 0.161 RESID 16 (Q): C 176.096 176.096 175.694 0.402 RESID 16 (Q): CA 56.240 56.240 57.539 -1.300 RESID 16 (Q): CB 29.370 29.370 28.834 0.536 RESID 16 (Q): H 8.295 8.295 8.596 -0.301 RESID 17 (S): N 116.692 116.692 111.621 5.071 RESID 17 (S): HA 4.428 4.428 4.245 0.183 RESID 17 (S): C 174.523 174.523 172.717 1.806 RESID 17 (S): CA 58.683 58.683 58.264 0.419 RESID 17 (S): CB 63.794 63.794 63.604 0.190 RESID 17 (S): H 8.267 8.267 7.881 0.386 RESID 18 (E): N 122.142 122.142 122.275 -0.133 RESID 18 (E): HA 4.363 4.363 4.304 0.059 RESID 18 (E): C 175.937 175.937 174.164 1.773 RESID 18 (E): CA 56.305 56.305 55.522 0.783 RESID 18 (E): CB 29.506 29.506 30.750 -1.244 RESID 18 (E): H 8.330 8.330 7.931 0.399 RESID 19 (C): N 120.077 120.077 117.821 2.256 RESID 19 (C): HA 4.432 4.432 2.442 1.990 RESID 19 (C): C 174.442 174.442 173.358 1.084 RESID 19 (C): CA 58.613 58.613 57.206 1.407 RESID 19 (C): CB 27.999 27.999 28.439 -0.440 RESID 19 (C): H 8.276 8.276 8.339 -0.063 RESID 20 (E): N 123.369 123.369 120.514 2.855 RESID 20 (E): HA 4.303 4.303 3.619 0.684 RESID 20 (E): C 175.858 175.858 174.840 1.018 RESID 20 (E): CA 56.457 56.457 56.925 -0.468 RESID 20 (E): CB 29.150 29.150 29.725 -0.575 RESID 20 (E): H 8.400 8.400 8.172 0.228 RESID 21 (Y): N 119.980 119.980 116.996 2.984 RESID 21 (Y): HA 4.544 4.544 4.478 0.066 RESID 21 (Y): C 175.669 175.669 174.790 0.879 RESID 21 (Y): CA 58.103 58.103 59.891 -1.788 RESID 21 (Y): CB 38.677 38.677 35.700 2.977 RESID 21 (Y): H 7.991 7.991 7.869 0.122 RESID 22 (T): N 113.984 113.984 110.928 3.056 RESID 22 (T): HA 4.164 4.164 3.823 0.341 RESID 22 (T): C 174.259 174.259 173.826 0.433 RESID 22 (T): CA 62.381 62.381 63.393 -1.012 RESID 22 (T): CB 69.551 69.551 68.425 1.126 RESID 22 (T): H 7.821 7.821 8.642 -0.821 RESID 23 (D): N 121.930 121.930 117.411 4.519 RESID 23 (D): HA 4.671 4.671 4.872 -0.201 RESID 23 (D): C 176.164 176.164 175.909 0.255 RESID 23 (D): CA 53.681 53.681 53.914 -0.233 RESID 23 (D): CB 39.606 39.606 41.695 -2.089 RESID 23 (D): H 8.106 8.106 8.530 -0.424 RESID 24 (W): N 121.947 121.947 117.559 4.388 RESID 24 (W): HA 4.482 4.482 4.930 -0.448 RESID 24 (W): C 176.496 176.496 175.174 1.322 RESID 24 (W): CA 58.238 58.238 57.333 0.905 RESID 24 (W): CB 29.189 29.189 30.686 -1.497 RESID 24 (W): H 7.991 7.991 7.638 0.353 RESID 25 (K): N 119.673 119.673 119.536 0.137 RESID 25 (K): HA 3.989 3.989 4.148 -0.159 RESID 25 (K): C 176.770 176.770 174.983 1.787 RESID 25 (K): CA 57.467 57.467 55.443 2.024 RESID 25 (K): CB 31.953 31.953 31.735 0.218 RESID 25 (K): H 7.588 7.588 7.617 -0.029 RESID 26 (S): N 114.157 114.157 115.538 -1.381 RESID 26 (S): HA 4.462 4.462 4.652 -0.190 RESID 26 (S): C 175.126 175.126 175.266 -0.140 RESID 26 (S): CA 58.673 58.673 58.246 0.427 RESID 26 (S): CB 63.801 63.801 64.619 -0.818 RESID 26 (S): H 7.823 7.823 7.652 0.171 RESID 27 (S): N 117.353 117.353 116.749 0.604 RESID 27 (S): HA 4.288 4.288 4.116 0.172 RESID 27 (S): C 175.598 175.598 175.235 0.363 RESID 27 (S): CA 60.216 60.216 60.769 -0.553 RESID 27 (S): CB 63.684 63.684 62.430 1.254 RESID 27 (S): H 8.178 8.178 8.757 -0.579 RESID 28 (G): N 110.249 110.249 107.442 2.807 RESID 28 (G): C 174.667 174.667 172.824 1.843 RESID 28 (G): CA 46.276 46.276 45.101 1.175 RESID 28 (G): H 8.359 8.359 8.484 -0.125 RESID 29 (A): N 121.959 121.959 122.125 -0.166 RESID 29 (A): HA 4.328 4.328 3.920 0.408 RESID 29 (A): C 177.873 177.873 176.717 1.156 RESID 29 (A): CA 53.261 53.261 52.807 0.454 RESID 29 (A): CB 19.637 19.637 16.861 2.776 RESID 29 (A): H 7.931 7.931 8.050 -0.119 RESID 30 (L): N 117.460 117.460 117.165 0.295 RESID 30 (L): HA 4.208 4.208 4.158 0.050 RESID 30 (L): CA 57.392 57.392 57.212 0.180 RESID 30 (L): CB 42.605 42.605 41.873 0.732 RESID 30 (L): H 7.924 7.924 7.582 0.342 RESID 31 (I): N 117.379 117.379 119.636 -2.257 RESID 31 (I): HA 3.923 3.923 4.149 -0.226 RESID 31 (I): CA 66.011 66.011 64.940 1.071 RESID 31 (I): CB 35.223 35.223 35.547 -0.324 RESID 31 (I): H 8.100 8.100 8.301 -0.201 RESID 32 (P): HA 4.318 4.318 4.433 -0.115 RESID 32 (P): C 178.706 178.706 175.678 3.028 RESID 32 (P): CA 66.031 66.031 63.693 2.338 RESID 32 (P): CB 31.267 31.267 29.883 1.384 RESID 33 (A): N 119.040 119.040 120.842 -1.802 RESID 33 (A): HA 4.195 4.195 4.451 -0.256 RESID 33 (A): C 179.052 179.052 177.193 1.859 RESID 33 (A): CA 55.393 55.393 52.421 2.972 RESID 33 (A): CB 18.531 18.531 20.524 -1.993 RESID 33 (A): H 7.462 7.462 8.172 -0.710 RESID 34 (I): N 118.037 118.037 113.521 4.516 RESID 34 (I): HA 3.722 3.722 4.265 -0.543 RESID 34 (I): C 177.827 177.827 176.529 1.298 RESID 34 (I): CA 65.023 65.023 62.085 2.938 RESID 34 (I): CB 37.341 37.341 39.769 -2.428 RESID 34 (I): H 8.176 8.176 7.687 0.489 RESID 35 (Y): N 118.783 118.783 120.524 -1.741 RESID 35 (Y): HA 4.145 4.145 4.416 -0.271 RESID 35 (Y): C 178.062 178.062 175.870 2.192 RESID 35 (Y): CA 61.548 61.548 60.637 0.911 RESID 35 (Y): CB 37.742 37.742 38.231 -0.489 RESID 35 (Y): H 8.306 8.306 7.923 0.383 RESID 36 (M): N 118.068 118.068 116.278 1.790 RESID 36 (M): HA 4.317 4.317 4.622 -0.305 RESID 36 (M): C 178.183 178.183 176.793 1.390 RESID 36 (M): CA 58.533 58.533 56.272 2.261 RESID 36 (M): CB 32.288 32.288 32.816 -0.528 RESID 36 (M): H 8.090 8.090 7.587 0.503 RESID 37 (L): N 120.316 120.316 119.523 0.793 RESID 37 (L): HA 4.115 4.115 4.179 -0.064 RESID 37 (L): C 178.353 178.353 176.716 1.637 RESID 37 (L): CA 58.330 58.330 56.008 2.322 RESID 37 (L): CB 41.914 41.914 40.832 1.082 RESID 37 (L): H 8.106 8.106 8.365 -0.259 RESID 38 (V): N 118.385 118.385 114.443 3.942 RESID 38 (V): HA 3.529 3.529 4.161 -0.632 RESID 38 (V): C 178.216 178.216 177.580 0.636 RESID 38 (V): CA 67.042 67.042 63.009 4.033 RESID 38 (V): CB 31.625 31.625 32.705 -1.079 RESID 38 (V): H 8.305 8.305 7.233 1.072 RESID 39 (F): N 120.216 120.216 122.879 -2.663 RESID 39 (F): HA 4.261 4.261 4.166 0.095 RESID 39 (F): C 178.597 178.597 176.104 2.493 RESID 39 (F): CA 61.320 61.320 63.227 -1.907 RESID 39 (F): CB 38.889 38.889 39.581 -0.692 RESID 39 (F): H 8.196 8.196 8.014 0.182 RESID 40 (L): N 120.772 120.772 116.890 3.882 RESID 40 (L): HA 4.050 4.050 4.395 -0.345 RESID 40 (L): C 179.666 179.666 175.979 3.687 RESID 40 (L): CA 57.906 57.906 54.517 3.389 RESID 40 (L): CB 42.340 42.340 41.252 1.089 RESID 40 (L): H 8.452 8.452 7.686 0.766 RESID 41 (L): N 119.185 119.185 120.233 -1.048 RESID 41 (L): HA 4.099 4.099 4.568 -0.469 RESID 41 (L): C 178.878 178.878 177.058 1.820 RESID 41 (L): CA 57.386 57.386 56.509 0.877 RESID 41 (L): CB 41.855 41.855 44.075 -2.220 RESID 41 (L): H 8.435 8.435 8.069 0.366 RESID 42 (G): N 105.718 105.718 106.907 -1.189 RESID 42 (G): C 174.908 174.908 174.111 0.797 RESID 42 (G): CA 46.642 46.642 46.702 -0.060 RESID 42 (G): H 8.208 8.208 8.336 -0.128 RESID 43 (T): N 111.959 111.959 114.000 -2.041 RESID 43 (T): HA 4.348 4.348 4.294 0.054 RESID 43 (T): C 175.665 175.665 174.551 1.114 RESID 43 (T): CA 63.097 63.097 62.422 0.675 RESID 43 (T): CB 69.867 69.867 68.424 1.443 RESID 43 (T): H 7.789 7.789 7.283 0.506 RESID 44 (T): N 113.271 113.271 116.267 -2.996 RESID 44 (T): HA 4.308 4.308 3.884 0.424 RESID 44 (T): C 175.754 175.754 175.561 0.193 RESID 44 (T): CA 63.194 63.194 63.939 -0.745 RESID 44 (T): CB 70.171 70.171 68.077 2.094 RESID 44 (T): H 7.833 7.833 8.233 -0.400 RESID 45 (G): N 109.879 109.879 109.844 0.035 RESID 45 (G): C 175.221 175.221 174.137 1.084 RESID 45 (G): CA 46.539 46.539 45.207 1.332 RESID 45 (G): H 8.259 8.259 7.940 0.319 RESID 46 (N): N 117.998 117.998 116.987 1.011 RESID 46 (N): HA 4.612 4.612 4.885 -0.273 RESID 46 (N): C 176.215 176.215 174.900 1.315 RESID 46 (N): CA 54.840 54.840 53.501 1.339 RESID 46 (N): CB 38.566 38.566 40.583 -2.017 RESID 46 (N): H 8.235 8.235 8.720 -0.485 RESID 47 (G): N 106.990 106.990 107.504 -0.514 RESID 47 (G): C 174.659 174.659 173.260 1.399 RESID 47 (G): CA 46.979 46.979 45.191 1.788 RESID 47 (G): H 8.425 8.425 7.913 0.512 RESID 48 (L): N 120.699 120.699 114.383 6.316 RESID 48 (L): HA 4.300 4.300 4.861 -0.561 RESID 48 (L): C 179.482 179.482 175.481 4.001 RESID 48 (L): CA 57.445 57.445 55.347 2.098 RESID 48 (L): CB 41.566 41.566 42.223 -0.657 RESID 48 (L): H 7.956 7.956 7.547 0.409 RESID 49 (V): N 120.101 120.101 118.252 1.849 RESID 49 (V): HA 3.879 3.879 4.187 -0.308 RESID 49 (V): C 177.535 177.535 176.680 0.855 RESID 49 (V): CA 65.862 65.862 63.535 2.327 RESID 49 (V): CB 31.779 31.779 33.333 -1.554 RESID 49 (V): H 7.919 7.919 7.829 0.090 RESID 50 (L): N 119.268 119.268 115.912 3.356 RESID 50 (L): HA 4.043 4.043 4.685 -0.642 RESID 50 (L): CA 57.845 57.845 56.620 1.225 RESID 50 (L): CB 41.877 41.877 42.469 -0.592 RESID 50 (L): H 7.731 7.731 7.888 -0.157 RESID 51 (W): N 118.033 118.033 120.773 -2.740 RESID 51 (W): HA 4.592 4.592 4.710 -0.118 RESID 51 (W): C 177.302 177.302 176.684 0.618 RESID 51 (W): CA 59.789 59.789 58.528 1.261 RESID 51 (W): CB 30.207 30.207 29.705 0.502 RESID 51 (W): H 8.070 8.070 8.284 -0.214 RESID 52 (T): N 113.014 113.014 113.530 -0.516 RESID 52 (T): HA 3.746 3.746 3.861 -0.115 RESID 52 (T): C 176.361 176.361 175.022 1.339 RESID 52 (T): CA 66.443 66.443 64.291 2.152 RESID 52 (T): CB 69.017 69.017 68.760 0.257 RESID 52 (T): H 8.101 8.101 7.875 0.226 RESID 53 (V): N 120.231 120.231 120.700 -0.469 RESID 53 (V): HA 3.678 3.678 3.826 -0.148 RESID 53 (V): C 177.482 177.482 176.495 0.987 RESID 53 (V): CA 66.158 66.158 65.376 0.782 RESID 53 (V): CB 31.767 31.767 31.732 0.035 RESID 53 (V): H 7.905 7.905 7.932 -0.027 RESID 54 (F): N 118.609 118.609 115.712 2.897 RESID 54 (F): HA 4.233 4.233 4.497 -0.264 RESID 54 (F): CA 60.666 60.666 57.441 3.225 RESID 54 (F): CB 39.258 39.258 38.797 0.461 RESID 54 (F): H 8.025 8.025 7.872 0.153 RESID 55 (R): N 117.305 117.305 119.225 -1.920 RESID 55 (R): HA 3.808 3.808 4.422 -0.614 RESID 55 (R): CA 57.710 57.710 56.773 0.937 RESID 55 (R): CB 29.663 29.663 32.177 -2.514 RESID 55 (R): H 8.025 8.025 7.588 0.437 RESID 56 (K): N 118.321 118.321 120.633 -2.312 RESID 56 (K): HA 4.170 4.170 4.187 -0.017 RESID 56 (K): CA 57.440 57.440 58.449 -1.009 RESID 56 (K): CB 32.929 32.929 32.014 0.915 RESID 56 (K): H 7.717 7.717 8.476 -0.759 RESID 57 (K): N 118.349 118.349 115.531 2.818 RESID 57 (K): HA 4.289 4.289 4.339 -0.050 RESID 57 (K): C 176.891 176.891 176.708 0.183 RESID 57 (K): CA 56.373 56.373 55.921 0.452 RESID 57 (K): CB 32.864 32.864 32.548 0.316 RESID 57 (K): H 7.872 7.872 7.783 0.089 RESID 58 (G): N 107.442 107.442 109.582 -2.140 RESID 58 (G): C 173.263 173.263 174.185 -0.922 RESID 58 (G): CA 45.557 45.557 45.779 -0.222 RESID 58 (G): H 8.060 8.060 7.935 0.125 RESID 59 (H): N 116.928 116.928 123.672 -6.744 RESID 59 (H): HA 4.668 4.668 4.196 0.472 RESID 59 (H): C 173.935 173.935 175.282 -1.347 RESID 59 (H): CA 55.085 55.085 57.605 -2.520 RESID 59 (H): CB 29.223 29.223 29.774 -0.551 RESID 59 (H): H 8.076 8.076 8.691 -0.615 RESID 60 (H): N 119.187 119.187 117.998 1.189 RESID 60 (H): HA 4.671 4.671 4.492 0.179 RESID 60 (H): C 173.926 173.926 175.507 -1.581 RESID 60 (H): CA 55.429 55.429 57.900 -2.471 RESID 60 (H): CB 29.157 29.157 30.514 -1.357 RESID 60 (H): H 8.547 8.547 8.232 0.315 RESID 61 (H): N 120.017 120.017 118.313 1.704 RESID 61 (H): HA 4.667 4.667 4.829 -0.162 RESID 61 (H): C 173.994 173.994 173.959 0.035 RESID 61 (H): CA 55.433 55.433 56.027 -0.594 RESID 61 (H): CB 29.201 29.201 29.664 -0.463 RESID 61 (H): H 8.662 8.662 8.547 0.115 RESID 62 (H): N 120.463 120.463 125.141 -4.678 RESID 62 (H): HA 4.657 4.657 4.990 -0.333 RESID 62 (H): C 173.939 173.939 174.055 -0.116 RESID 62 (H): CA 55.376 55.376 56.110 -0.734 RESID 62 (H): CB 29.291 29.291 30.793 -1.502 RESID 62 (H): H 8.729 8.729 8.624 0.105 RESID 63 (H): N 120.370 120.370 122.892 -2.522 RESID 63 (H): HA 4.658 4.658 4.979 -0.321 RESID 63 (H): C 173.564 173.564 175.303 -1.739 RESID 63 (H): CA 55.608 55.608 55.618 -0.010 RESID 63 (H): CB 29.365 29.365 32.002 -2.637 RESID 63 (H): H 8.619 8.619 8.606 0.013 N HA C CA CB H RESID 3 (E): 0.736 -0.015 -0.437 -0.784 -0.410 -0.089 RESID 4 (G): 4.861 ----- 0.435 0.153 ----- 0.328 RESID 5 (G): -1.188 ----- -0.577 -0.362 ----- -0.500 RESID 6 (D): 1.133 0.622 0.534 -0.853 0.199 -0.321 RESID 7 (F): 7.401 0.446 0.719 -0.890 2.861 0.320 RESID 8 (D): 1.926 -0.246 0.326 0.053 -0.289 0.504 RESID 9 (N): 0.979 -0.241 0.269 -0.786 -1.168 -0.140 RESID 10 (Y): -0.189 0.033 1.369 0.909 -0.058 -0.430 RESID 11 (Y): 5.278 0.243 1.528 0.250 3.352 -0.517 RESID 12 (G): 4.066 ----- 0.863 0.414 ----- -0.272 RESID 13 (A): 1.516 -0.103 1.378 0.139 0.665 0.299 RESID 14 (D): 0.552 0.358 1.255 -0.519 0.527 0.024 RESID 15 (N): 1.973 0.137 -0.521 0.554 0.177 0.372 RESID 16 (Q): 1.622 0.161 0.402 -1.300 0.536 -0.301 RESID 17 (S): 5.071 0.183 1.806 0.419 0.190 0.386 RESID 18 (E): -0.133 0.059 1.773 0.783 -1.244 0.399 RESID 19 (C): 2.256 1.990 1.084 1.407 -0.440 -0.063 RESID 20 (E): 2.855 0.684 1.018 -0.468 -0.575 0.228 RESID 21 (Y): 2.984 0.066 0.879 -1.788 2.977 0.122 RESID 22 (T): 3.056 0.341 0.433 -1.012 1.126 -0.821 RESID 23 (D): 4.519 -0.201 0.255 -0.233 -2.089 -0.424 RESID 24 (W): 4.388 -0.448 1.322 0.905 -1.497 0.353 RESID 25 (K): 0.137 -0.159 1.787 2.024 0.218 -0.029 RESID 26 (S): -1.381 -0.190 -0.140 0.427 -0.818 0.171 RESID 27 (S): 0.604 0.172 0.363 -0.553 1.254 -0.579 RESID 28 (G): 2.807 ----- 1.843 1.175 ----- -0.125 RESID 29 (A): -0.166 0.408 1.156 0.454 2.776 -0.119 RESID 30 (L): 0.295 0.050 ----- 0.180 0.732 0.342 RESID 31 (I): -2.257 -0.226 ----- 1.071 -0.324 -0.201 RESID 32 (P): ----- -0.115 3.028 2.338 1.384 ----- RESID 33 (A): -1.802 -0.256 1.859 2.972 -1.993 -0.710 RESID 34 (I): 4.516 -0.543 1.298 2.938 -2.428 0.489 RESID 35 (Y): -1.741 -0.271 2.192 0.911 -0.489 0.383 RESID 36 (M): 1.790 -0.305 1.390 2.261 -0.528 0.503 RESID 37 (L): 0.793 -0.064 1.637 2.322 1.082 -0.259 RESID 38 (V): 3.942 -0.632 0.636 4.033 -1.079 1.072 RESID 39 (F): -2.663 0.095 2.493 -1.907 -0.692 0.182 RESID 40 (L): 3.882 -0.345 3.687 3.389 1.089 0.766 RESID 41 (L): -1.048 -0.469 1.820 0.877 -2.220 0.366 RESID 42 (G): -1.189 ----- 0.797 -0.060 ----- -0.128 RESID 43 (T): -2.041 0.054 1.114 0.675 1.443 0.506 RESID 44 (T): -2.996 0.424 0.193 -0.745 2.094 -0.400 RESID 45 (G): 0.035 ----- 1.084 1.332 ----- 0.319 RESID 46 (N): 1.011 -0.273 1.315 1.339 -2.017 -0.485 RESID 47 (G): -0.514 ----- 1.399 1.788 ----- 0.512 RESID 48 (L): 6.316 -0.561 4.001 2.098 -0.657 0.409 RESID 49 (V): 1.849 -0.308 0.855 2.327 -1.554 0.090 RESID 50 (L): 3.356 -0.642 ----- 1.225 -0.592 -0.157 RESID 51 (W): -2.740 -0.118 0.618 1.261 0.502 -0.214 RESID 52 (T): -0.516 -0.115 1.339 2.152 0.257 0.226 RESID 53 (V): -0.469 -0.148 0.987 0.782 0.035 -0.027 RESID 54 (F): 2.897 -0.264 ----- 3.225 0.461 0.153 RESID 55 (R): -1.920 -0.614 ----- 0.937 -2.514 0.437 RESID 56 (K): -2.312 -0.017 ----- -1.009 0.915 -0.759 RESID 57 (K): 2.818 -0.050 0.183 0.452 0.316 0.089 RESID 58 (G): -2.140 ----- -0.922 -0.222 ----- 0.125 RESID 59 (H): -6.744 0.472 -1.347 -2.520 -0.551 -0.615 RESID 60 (H): 1.189 0.179 -1.581 -2.471 -1.357 0.315 RESID 61 (H): 1.704 -0.162 0.035 -0.594 -0.463 0.115 RESID 62 (H): -4.678 -0.333 -0.116 -0.734 -1.502 0.105 RESID 63 (H): -2.522 -0.321 -1.739 -0.010 -2.637 0.013 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 61 Average Difference: -0.923 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 65 Average Difference: 0.031 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.415 ppm Count: 56 Average Difference: -0.882 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 62 Average Difference: -0.532 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 54 Average Difference: 0.093 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 61 Average Difference: -0.041 +/- 0.393 ppm