For BMRB entry 19710: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.277 -0.020 RESID 2 (A): CA 52.527 52.527 51.851 0.676 RESID 2 (A): CB 19.363 19.363 18.936 0.427 RESID 4 (G): C 173.756 173.756 173.170 0.586 RESID 4 (G): CA 45.291 45.291 45.317 -0.026 RESID 5 (D): N 120.203 120.203 121.199 -0.996 RESID 5 (D): HA 4.451 4.451 4.454 -0.003 RESID 5 (D): C 175.671 175.671 176.755 -1.084 RESID 5 (D): CA 54.422 54.422 55.295 -0.873 RESID 5 (D): CB 41.179 41.179 41.324 -0.145 RESID 5 (D): H 8.028 8.028 8.295 -0.267 RESID 6 (L): N 121.200 121.200 121.695 -0.495 RESID 6 (L): HA 4.135 4.135 4.331 -0.196 RESID 6 (L): C 176.638 176.638 175.597 1.041 RESID 6 (L): CA 55.097 55.097 53.722 1.375 RESID 6 (L): CB 42.364 42.364 40.142 2.222 RESID 6 (L): H 7.873 7.873 7.816 0.057 RESID 7 (Y): N 121.938 121.938 121.191 0.747 RESID 7 (Y): HA 4.631 4.631 3.989 0.642 RESID 7 (Y): C 175.047 175.047 175.935 -0.888 RESID 7 (Y): CA 57.261 57.261 57.803 -0.542 RESID 7 (Y): CB 38.921 38.921 38.395 0.526 RESID 7 (Y): H 8.011 8.011 6.790 1.221 RESID 8 (E): N 122.393 122.393 121.984 0.409 RESID 8 (E): HA 4.769 4.769 4.250 0.519 RESID 8 (E): C 175.583 175.583 176.031 -0.448 RESID 8 (E): CA 54.988 54.988 56.533 -1.545 RESID 8 (E): CB 32.551 32.551 29.181 3.369 RESID 8 (E): H 9.047 9.047 8.660 0.387 RESID 9 (V): N 126.546 126.546 123.144 3.402 RESID 9 (V): HA 3.092 3.092 4.573 -1.481 RESID 9 (V): C 175.170 175.170 176.009 -0.839 RESID 9 (V): CA 64.309 64.309 62.757 1.552 RESID 9 (V): CB 32.983 32.983 31.949 1.034 RESID 9 (V): H 8.677 8.677 8.208 0.469 RESID 10 (E): N 126.674 126.674 130.677 -4.003 RESID 10 (E): HA 4.234 4.234 4.332 -0.098 RESID 10 (E): C 175.505 175.505 176.327 -0.822 RESID 10 (E): CA 57.459 57.459 57.940 -0.481 RESID 10 (E): CB 31.296 31.296 30.712 0.584 RESID 10 (E): H 9.120 9.120 8.827 0.293 RESID 11 (R): N 111.321 111.321 111.843 -0.522 RESID 11 (R): HA 4.115 4.115 4.878 -0.763 RESID 11 (R): C 172.330 172.330 174.273 -1.943 RESID 11 (R): CA 54.723 54.723 55.007 -0.284 RESID 11 (R): CB 32.309 32.309 32.322 -0.013 RESID 11 (R): H 7.476 7.476 7.734 -0.258 RESID 12 (I): N 120.610 120.610 120.389 0.221 RESID 12 (I): HA 4.085 4.085 4.148 -0.063 RESID 12 (I): C 175.353 175.353 176.292 -0.939 RESID 12 (I): CA 60.515 60.515 62.450 -1.935 RESID 12 (I): CB 38.338 38.338 38.022 0.316 RESID 12 (I): H 8.295 8.295 8.531 -0.236 RESID 13 (V): N 122.026 122.026 128.495 -6.469 RESID 13 (V): HA 4.047 4.047 3.907 0.140 RESID 13 (V): C 175.311 175.311 176.147 -0.836 RESID 13 (V): CA 62.460 62.460 65.031 -2.571 RESID 13 (V): CB 33.344 33.344 32.509 0.835 RESID 13 (V): H 8.939 8.939 8.811 0.128 RESID 14 (D): N 117.407 117.407 116.594 0.813 RESID 14 (D): HA 4.776 4.776 4.719 0.057 RESID 14 (D): C 173.374 173.374 173.196 0.178 RESID 14 (D): CA 53.034 53.034 52.976 0.058 RESID 14 (D): CB 43.749 43.749 43.448 0.301 RESID 14 (D): H 7.236 7.236 7.902 -0.666 RESID 15 (K): N 118.628 118.628 118.419 0.209 RESID 15 (K): HA 5.517 5.517 4.631 0.886 RESID 15 (K): C 173.885 173.885 174.280 -0.395 RESID 15 (K): CA 55.716 55.716 54.036 1.680 RESID 15 (K): CB 37.575 37.575 35.688 1.887 RESID 15 (K): H 9.430 9.430 7.977 1.453 RESID 16 (R): N 120.175 120.175 118.329 1.846 RESID 16 (R): HA 4.872 4.872 4.489 0.383 RESID 16 (R): C 172.365 172.365 173.585 -1.220 RESID 16 (R): CA 54.680 54.680 54.935 -0.255 RESID 16 (R): CB 32.460 32.460 32.899 -0.439 RESID 16 (R): H 9.326 9.326 8.831 0.495 RESID 17 (K): N 122.374 122.374 120.597 1.777 RESID 17 (K): HA 4.306 4.306 4.844 -0.538 RESID 17 (K): C 176.978 176.978 176.210 0.768 RESID 17 (K): CA 54.557 54.557 54.222 0.334 RESID 17 (K): CB 33.310 33.310 34.176 -0.866 RESID 17 (K): H 8.480 8.480 8.252 0.228 RESID 18 (N): N 123.092 123.092 123.184 -0.092 RESID 18 (N): HA 4.482 4.482 4.731 -0.249 RESID 18 (N): CA 50.611 50.611 52.538 -1.927 RESID 18 (N): CB 39.055 39.055 40.590 -1.535 RESID 18 (N): H 8.736 8.736 8.702 0.034 RESID 19 (K): HA 3.939 3.939 4.142 -0.203 RESID 19 (K): C 177.548 177.548 177.101 0.447 RESID 19 (K): CA 58.543 58.543 58.518 0.025 RESID 19 (K): CB 31.933 31.933 31.574 0.359 RESID 20 (K): N 117.362 117.362 119.500 -2.138 RESID 20 (K): HA 4.262 4.262 4.314 -0.052 RESID 20 (K): C 176.514 176.514 176.238 0.276 RESID 20 (K): CA 55.489 55.489 55.794 -0.305 RESID 20 (K): CB 32.105 32.105 32.736 -0.631 RESID 20 (K): H 7.491 7.491 8.036 -0.545 RESID 21 (G): N 107.275 107.275 107.815 -0.540 RESID 21 (G): C 173.503 173.503 173.742 -0.239 RESID 21 (G): CA 45.413 45.413 45.483 -0.070 RESID 21 (G): H 7.966 7.966 7.685 0.281 RESID 22 (K): N 119.753 119.753 118.081 1.672 RESID 22 (K): HA 4.380 4.380 4.763 -0.383 RESID 22 (K): C 175.319 175.319 176.151 -0.832 RESID 22 (K): CA 53.197 53.197 54.291 -1.094 RESID 22 (K): CB 33.531 33.531 33.945 -0.414 RESID 22 (K): H 7.457 7.457 7.826 -0.369 RESID 23 (W): N 120.227 120.227 122.298 -2.071 RESID 23 (W): HA 4.837 4.837 5.063 -0.226 RESID 23 (W): C 176.246 176.246 176.422 -0.176 RESID 23 (W): CA 57.338 57.338 56.648 0.690 RESID 23 (W): CB 31.142 31.142 29.224 1.918 RESID 23 (W): H 8.564 8.564 9.018 -0.454 RESID 24 (E): N 120.044 120.044 122.728 -2.684 RESID 24 (E): HA 4.921 4.921 5.091 -0.170 RESID 24 (E): C 174.505 174.505 175.325 -0.820 RESID 24 (E): CA 54.223 54.223 55.340 -1.117 RESID 24 (E): CB 33.711 33.711 33.324 0.387 RESID 24 (E): H 9.257 9.257 8.514 0.743 RESID 25 (Y): N 118.993 118.993 122.980 -3.987 RESID 25 (Y): HA 5.017 5.017 4.643 0.374 RESID 25 (Y): C 173.068 173.068 175.223 -2.155 RESID 25 (Y): CA 57.173 57.173 57.155 0.018 RESID 25 (Y): CB 41.873 41.873 39.629 2.244 RESID 25 (Y): H 9.119 9.119 9.421 -0.302 RESID 26 (L): N 128.028 128.028 126.617 1.411 RESID 26 (L): HA 3.632 3.632 4.630 -0.998 RESID 26 (L): C 173.813 173.813 175.563 -1.750 RESID 26 (L): CA 53.371 53.371 55.185 -1.814 RESID 26 (L): CB 39.946 39.946 42.050 -2.104 RESID 26 (L): H 7.788 7.788 8.173 -0.385 RESID 27 (I): N 130.050 130.050 126.893 3.157 RESID 27 (I): HA 3.604 3.604 4.479 -0.875 RESID 27 (I): C 173.398 173.398 174.641 -1.243 RESID 27 (I): CA 58.760 58.760 58.456 0.304 RESID 27 (I): CB 38.186 38.186 39.170 -0.984 RESID 27 (I): H 8.752 8.752 9.104 -0.352 RESID 28 (R): N 123.071 123.071 122.966 0.105 RESID 28 (R): HA 4.474 4.474 4.560 -0.086 RESID 28 (R): C 174.476 174.476 174.595 -0.119 RESID 28 (R): CA 52.104 52.104 54.675 -2.571 RESID 28 (R): CB 29.007 29.007 32.539 -3.532 RESID 28 (R): H 7.453 7.453 8.570 -1.117 RESID 29 (W): N 132.787 132.787 122.195 10.592 RESID 29 (W): HA 4.731 4.731 5.263 -0.532 RESID 29 (W): C 176.623 176.623 176.464 0.159 RESID 29 (W): CA 55.653 55.653 53.980 1.673 RESID 29 (W): CB 31.065 31.065 30.961 0.104 RESID 29 (W): H 9.197 9.197 8.567 0.630 RESID 30 (K): N 122.843 122.843 122.052 0.791 RESID 30 (K): HA 4.212 4.212 4.309 -0.097 RESID 30 (K): C 177.688 177.688 177.713 -0.025 RESID 30 (K): CA 58.203 58.203 58.225 -0.022 RESID 30 (K): CB 33.152 33.152 33.042 0.110 RESID 30 (K): H 9.134 9.134 8.603 0.531 RESID 31 (G): N 113.057 113.057 112.944 0.113 RESID 31 (G): C 173.562 173.562 174.614 -1.052 RESID 31 (G): CA 44.973 44.973 45.386 -0.413 RESID 31 (G): H 8.646 8.646 8.985 -0.339 RESID 32 (Y): N 119.993 119.993 121.253 -1.260 RESID 32 (Y): HA 4.620 4.620 4.769 -0.149 RESID 32 (Y): C 175.254 175.254 177.132 -1.878 RESID 32 (Y): CA 57.742 57.742 58.907 -1.165 RESID 32 (Y): CB 40.377 40.377 40.103 0.273 RESID 32 (Y): H 8.119 8.119 7.610 0.509 RESID 33 (G): N 106.930 106.930 108.762 -1.832 RESID 33 (G): CA 44.052 44.052 47.316 -3.264 RESID 33 (G): H 8.510 8.510 8.419 0.091 RESID 34 (S): HA 4.437 4.437 4.275 0.162 RESID 34 (S): C 176.594 176.594 176.452 0.142 RESID 34 (S): CA 60.033 60.033 62.027 -1.994 RESID 34 (S): CB 63.310 63.310 63.276 0.034 RESID 35 (T): N 113.722 113.722 114.428 -0.706 RESID 35 (T): HA 4.117 4.117 4.276 -0.159 RESID 35 (T): C 175.474 175.474 175.042 0.432 RESID 35 (T): CA 63.751 63.751 62.965 0.786 RESID 35 (T): CB 68.542 68.542 68.455 0.087 RESID 35 (T): H 7.788 7.788 7.753 0.035 RESID 36 (E): N 120.073 120.073 121.424 -1.351 RESID 36 (E): HA 4.386 4.386 4.218 0.168 RESID 36 (E): C 175.013 175.013 176.320 -1.307 RESID 36 (E): CA 55.865 55.865 56.284 -0.419 RESID 36 (E): CB 29.794 29.794 30.243 -0.449 RESID 36 (E): H 7.825 7.825 7.491 0.334 RESID 37 (D): N 121.647 121.647 120.418 1.229 RESID 37 (D): HA 5.075 5.075 4.331 0.744 RESID 37 (D): C 178.071 178.071 176.056 2.015 RESID 37 (D): CA 55.606 55.606 54.817 0.789 RESID 37 (D): CB 39.712 39.712 39.394 0.318 RESID 37 (D): H 7.386 7.386 7.738 -0.352 RESID 38 (T): N 111.963 111.963 116.933 -4.970 RESID 38 (T): HA 4.675 4.675 4.461 0.214 RESID 38 (T): C 173.399 173.399 173.005 0.394 RESID 38 (T): CA 59.483 59.483 60.209 -0.726 RESID 38 (T): CB 71.810 71.810 70.993 0.817 RESID 38 (T): H 7.821 7.821 8.263 -0.442 RESID 39 (W): N 123.340 123.340 126.008 -2.668 RESID 39 (W): HA 4.835 4.835 5.077 -0.242 RESID 39 (W): C 177.090 177.090 174.974 2.116 RESID 39 (W): CA 56.443 56.443 54.750 1.693 RESID 39 (W): CB 29.574 29.574 29.005 0.569 RESID 39 (W): H 8.546 8.546 7.862 0.684 RESID 40 (E): N 124.822 124.822 124.540 0.282 RESID 40 (E): HA 5.196 5.196 4.960 0.236 RESID 40 (E): CA 51.859 51.859 52.569 -0.710 RESID 40 (E): CB 31.934 31.934 31.607 0.327 RESID 40 (E): H 9.710 9.710 8.804 0.906 RESID 41 (P): HA 4.783 4.783 4.632 0.151 RESID 41 (P): C 178.201 178.201 178.406 -0.205 RESID 41 (P): CA 62.030 62.030 63.202 -1.172 RESID 41 (P): CB 32.833 32.833 32.791 0.042 RESID 42 (E): N 118.959 118.959 124.058 -5.099 RESID 42 (E): HA 3.984 3.984 3.803 0.181 RESID 42 (E): C 177.841 177.841 178.197 -0.356 RESID 42 (E): CA 60.156 60.156 59.788 0.368 RESID 42 (E): CB 30.554 30.554 29.907 0.647 RESID 42 (E): H 8.531 8.531 8.436 0.095 RESID 43 (H): N 113.679 113.679 114.185 -0.506 RESID 43 (H): HA 4.592 4.592 4.579 0.013 RESID 43 (H): C 176.547 176.547 175.414 1.133 RESID 43 (H): CA 58.187 58.187 57.349 0.838 RESID 43 (H): CB 29.362 29.362 29.362 0.000 RESID 43 (H): H 7.998 7.998 8.568 -0.570 RESID 44 (H): N 119.428 119.428 117.724 1.704 RESID 44 (H): HA 4.886 4.886 4.707 0.179 RESID 44 (H): C 175.566 175.566 175.383 0.183 RESID 44 (H): CA 55.392 55.392 56.098 -0.706 RESID 44 (H): CB 30.049 30.049 31.788 -1.739 RESID 44 (H): H 7.755 7.755 7.687 0.068 RESID 45 (L): N 119.789 119.789 119.731 0.058 RESID 45 (L): HA 4.580 4.580 4.258 0.322 RESID 45 (L): C 176.926 176.926 175.768 1.158 RESID 45 (L): CA 53.930 53.930 57.386 -3.456 RESID 45 (L): CB 42.010 42.010 42.583 -0.573 RESID 45 (L): H 7.601 7.601 7.521 0.080 RESID 46 (L): N 121.462 121.462 117.278 4.184 RESID 46 (L): HA 4.100 4.100 4.530 -0.430 RESID 46 (L): CA 56.925 56.925 54.106 2.819 RESID 46 (L): CB 41.703 41.703 44.335 -2.632 RESID 46 (L): H 7.696 7.696 7.853 -0.157 RESID 47 (H): HA 4.742 4.742 4.518 0.224 RESID 47 (H): C 175.940 175.940 174.710 1.230 RESID 47 (H): CA 56.483 56.483 56.250 0.233 RESID 47 (H): CB 29.209 29.209 29.764 -0.555 RESID 48 (C): N 118.214 118.214 120.513 -2.299 RESID 48 (C): HA 4.902 4.902 4.597 0.305 RESID 48 (C): C 174.988 174.988 174.993 -0.005 RESID 48 (C): CA 57.439 57.439 57.773 -0.334 RESID 48 (C): CB 28.038 28.038 30.357 -2.319 RESID 48 (C): H 7.823 7.823 7.573 0.250 RESID 49 (E): N 122.478 122.478 126.647 -4.169 RESID 49 (E): HA 3.718 3.718 4.029 -0.311 RESID 49 (E): C 177.607 177.607 177.453 0.154 RESID 49 (E): CA 60.496 60.496 58.661 1.835 RESID 49 (E): CB 29.391 29.391 29.461 -0.070 RESID 49 (E): H 8.524 8.524 9.127 -0.603 RESID 50 (E): N 118.424 118.424 118.399 0.025 RESID 50 (E): HA 4.035 4.035 4.023 0.012 RESID 50 (E): C 178.942 178.942 178.537 0.405 RESID 50 (E): CA 59.341 59.341 58.865 0.476 RESID 50 (E): CB 28.492 28.492 28.597 -0.105 RESID 50 (E): H 9.192 9.192 8.780 0.412 RESID 51 (F): N 117.631 117.631 118.881 -1.250 RESID 51 (F): HA 4.345 4.345 4.403 -0.058 RESID 51 (F): C 179.013 179.013 178.044 0.969 RESID 51 (F): CA 59.916 59.916 61.812 -1.895 RESID 51 (F): CB 38.425 38.425 38.542 -0.117 RESID 51 (F): H 7.350 7.350 7.522 -0.172 RESID 52 (I): N 123.512 123.512 118.934 4.578 RESID 52 (I): HA 3.260 3.260 3.906 -0.646 RESID 52 (I): C 177.036 177.036 177.991 -0.955 RESID 52 (I): CA 65.356 65.356 64.576 0.780 RESID 52 (I): CB 38.172 38.172 37.562 0.610 RESID 52 (I): H 7.625 7.625 7.409 0.216 RESID 53 (D): N 120.257 120.257 119.688 0.569 RESID 53 (D): HA 4.302 4.302 4.381 -0.079 RESID 53 (D): C 179.243 179.243 178.330 0.913 RESID 53 (D): CA 57.343 57.343 57.678 -0.335 RESID 53 (D): CB 40.085 40.085 41.027 -0.942 RESID 53 (D): H 8.144 8.144 7.936 0.208 RESID 54 (E): N 119.707 119.707 120.107 -0.400 RESID 54 (E): HA 3.944 3.944 4.020 -0.076 RESID 54 (E): C 178.652 178.652 178.559 0.093 RESID 54 (E): CA 59.071 59.071 59.076 -0.005 RESID 54 (E): CB 29.765 29.765 29.364 0.401 RESID 54 (E): H 7.875 7.875 7.947 -0.072 RESID 55 (F): N 120.573 120.573 121.513 -0.940 RESID 55 (F): HA 4.138 4.138 4.272 -0.134 RESID 55 (F): C 177.460 177.460 177.119 0.341 RESID 55 (F): CA 61.425 61.425 60.656 0.770 RESID 55 (F): CB 39.347 39.347 39.017 0.330 RESID 55 (F): H 7.784 7.784 8.041 -0.257 RESID 56 (N): N 117.284 117.284 117.313 -0.029 RESID 56 (N): HA 4.349 4.349 4.028 0.321 RESID 56 (N): C 177.227 177.227 177.277 -0.050 RESID 56 (N): CA 54.592 54.592 55.934 -1.342 RESID 56 (N): CB 37.947 37.947 38.420 -0.473 RESID 56 (N): H 8.563 8.563 7.899 0.664 RESID 57 (G): N 107.640 107.640 107.286 0.354 RESID 57 (G): C 174.906 174.906 176.048 -1.142 RESID 57 (G): CA 46.079 46.079 46.961 -0.882 RESID 57 (G): H 7.890 7.890 7.842 0.048 RESID 58 (L): N 120.735 120.735 117.499 3.236 RESID 58 (L): HA 4.110 4.110 4.315 -0.205 RESID 58 (L): C 177.607 177.607 178.131 -0.524 RESID 58 (L): CA 55.836 55.836 57.040 -1.204 RESID 58 (L): CB 42.340 42.340 41.410 0.930 RESID 58 (L): H 7.528 7.528 7.735 -0.207 RESID 59 (H): N 118.359 118.359 117.506 0.853 RESID 59 (H): HA 4.417 4.417 4.569 -0.152 RESID 59 (H): C 175.499 175.499 175.309 0.190 RESID 59 (H): CA 56.604 56.604 56.476 0.128 RESID 59 (H): CB 30.480 30.480 30.675 -0.195 RESID 59 (H): H 7.875 7.875 7.928 -0.053 RESID 60 (M): N 120.255 120.255 119.436 0.819 RESID 60 (M): HA 4.365 4.365 4.144 0.221 RESID 60 (M): CA 55.643 55.643 55.647 -0.004 RESID 60 (M): CB 32.684 32.684 30.494 2.191 RESID 60 (M): H 7.884 7.884 7.451 0.433 RESID 62 (K): HA 4.301 4.301 4.260 0.041 RESID 62 (K): C 176.168 176.168 175.551 0.617 RESID 62 (K): CA 56.312 56.312 56.142 0.170 RESID 62 (K): CB 32.975 32.975 31.808 1.167 RESID 63 (D): N 121.259 121.259 125.496 -4.237 RESID 63 (D): HA 4.540 4.540 4.798 -0.258 RESID 63 (D): C 175.024 175.024 174.992 0.032 RESID 63 (D): CA 54.569 54.569 54.535 0.034 RESID 63 (D): CB 41.120 41.120 42.370 -1.250 RESID 63 (D): H 8.263 8.263 8.364 -0.101 N HA C CA CB H RESID 4 (G): ----- ----- 0.586 -0.026 ----- ----- RESID 5 (D): -0.996 -0.003 -1.084 -0.873 -0.145 -0.267 RESID 6 (L): -0.495 -0.196 1.041 1.375 2.222 0.057 RESID 7 (Y): 0.747 0.642 -0.888 -0.542 0.526 1.221 RESID 8 (E): 0.409 0.519 -0.448 -1.545 3.369 0.387 RESID 9 (V): 3.402 -1.481 -0.839 1.552 1.034 0.469 RESID 10 (E): -4.003 -0.098 -0.822 -0.481 0.584 0.293 RESID 11 (R): -0.522 -0.763 -1.943 -0.284 -0.013 -0.258 RESID 12 (I): 0.221 -0.063 -0.939 -1.935 0.316 -0.236 RESID 13 (V): -6.469 0.140 -0.836 -2.571 0.835 0.128 RESID 14 (D): 0.813 0.057 0.178 0.058 0.301 -0.666 RESID 15 (K): 0.209 0.886 -0.395 1.680 1.887 1.453 RESID 16 (R): 1.846 0.383 -1.220 -0.255 -0.439 0.495 RESID 17 (K): 1.777 -0.538 0.768 0.334 -0.866 0.228 RESID 18 (N): -0.092 -0.249 ----- -1.927 -1.535 0.034 RESID 19 (K): ----- -0.203 0.447 0.025 0.359 ----- RESID 20 (K): -2.138 -0.052 0.276 -0.305 -0.631 -0.545 RESID 21 (G): -0.540 ----- -0.239 -0.070 ----- 0.281 RESID 22 (K): 1.672 -0.383 -0.832 -1.094 -0.414 -0.369 RESID 23 (W): -2.071 -0.226 -0.176 0.690 1.918 -0.454 RESID 24 (E): -2.684 -0.170 -0.820 -1.117 0.387 0.743 RESID 25 (Y): -3.987 0.374 -2.155 0.018 2.244 -0.302 RESID 26 (L): 1.411 -0.998 -1.750 -1.814 -2.104 -0.385 RESID 27 (I): 3.157 -0.875 -1.243 0.304 -0.984 -0.352 RESID 28 (R): 0.105 -0.086 -0.119 -2.571 -3.532 -1.117 RESID 29 (W): 10.592 -0.532 0.159 1.673 0.104 0.630 RESID 30 (K): 0.791 -0.097 -0.025 -0.022 0.110 0.531 RESID 31 (G): 0.113 ----- -1.052 -0.413 ----- -0.339 RESID 32 (Y): -1.260 -0.149 -1.878 -1.165 0.273 0.509 RESID 33 (G): -1.832 ----- ----- -3.264 ----- 0.091 RESID 34 (S): ----- 0.162 0.142 -1.994 0.034 ----- RESID 35 (T): -0.706 -0.159 0.432 0.786 0.087 0.035 RESID 36 (E): -1.351 0.168 -1.307 -0.419 -0.449 0.334 RESID 37 (D): 1.229 0.744 2.015 0.789 0.318 -0.352 RESID 38 (T): -4.970 0.214 0.394 -0.726 0.817 -0.442 RESID 39 (W): -2.668 -0.242 2.116 1.693 0.569 0.684 RESID 40 (E): 0.282 0.236 ----- -0.710 0.327 0.906 RESID 41 (P): ----- 0.151 -0.205 -1.172 0.042 ----- RESID 42 (E): -5.099 0.181 -0.356 0.368 0.647 0.095 RESID 43 (H): -0.506 0.013 1.133 0.838 0.000 -0.570 RESID 44 (H): 1.704 0.179 0.183 -0.706 -1.739 0.068 RESID 45 (L): 0.058 0.322 1.158 -3.456 -0.573 0.080 RESID 46 (L): 4.184 -0.430 ----- 2.819 -2.632 -0.157 RESID 47 (H): ----- 0.224 1.230 0.233 -0.555 ----- RESID 48 (C): -2.299 0.305 -0.005 -0.334 -2.319 0.250 RESID 49 (E): -4.169 -0.311 0.154 1.835 -0.070 -0.603 RESID 50 (E): 0.025 0.012 0.405 0.476 -0.105 0.412 RESID 51 (F): -1.250 -0.058 0.969 -1.895 -0.117 -0.172 RESID 52 (I): 4.578 -0.646 -0.955 0.780 0.610 0.216 RESID 53 (D): 0.569 -0.079 0.913 -0.335 -0.942 0.208 RESID 54 (E): -0.400 -0.076 0.093 -0.005 0.401 -0.072 RESID 55 (F): -0.940 -0.134 0.341 0.770 0.330 -0.257 RESID 56 (N): -0.029 0.321 -0.050 -1.342 -0.473 0.664 RESID 57 (G): 0.354 ----- -1.142 -0.882 ----- 0.048 RESID 58 (L): 3.236 -0.205 -0.524 -1.204 0.930 -0.207 RESID 59 (H): 0.853 -0.152 0.190 0.128 -0.195 -0.053 RESID 60 (M): 0.819 0.221 ----- -0.004 2.191 0.433 RESID 62 (K): ----- 0.041 0.617 0.170 1.167 ----- RESID 63 (D): -4.237 -0.258 0.032 0.034 -1.250 -0.101 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 53 Average Difference: 0.199 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 65 Average Difference: 0.027 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 54 Average Difference: 0.153 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 60 Average Difference: 0.289 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 55 Average Difference: -0.060 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 53 Average Difference: -0.070 +/- 0.486 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.562 -0.305 RESID 2 (A): CA 52.527 52.527 52.230 0.297 RESID 2 (A): CB 19.363 19.363 20.274 -0.911 RESID 4 (G): C 173.756 173.756 173.905 -0.149 RESID 4 (G): CA 45.291 45.291 43.864 1.427 RESID 5 (D): N 120.203 120.203 118.963 1.240 RESID 5 (D): HA 4.451 4.451 4.429 0.022 RESID 5 (D): C 175.671 175.671 175.979 -0.308 RESID 5 (D): CA 54.422 54.422 55.368 -0.946 RESID 5 (D): CB 41.179 41.179 41.074 0.105 RESID 5 (D): H 8.028 8.028 8.208 -0.180 RESID 6 (L): N 121.200 121.200 120.300 0.900 RESID 6 (L): HA 4.135 4.135 3.722 0.413 RESID 6 (L): C 176.638 176.638 175.054 1.584 RESID 6 (L): CA 55.097 55.097 53.267 1.830 RESID 6 (L): CB 42.364 42.364 41.155 1.209 RESID 6 (L): H 7.873 7.873 7.279 0.594 RESID 7 (Y): N 121.938 121.938 121.908 0.030 RESID 7 (Y): HA 4.631 4.631 4.101 0.530 RESID 7 (Y): C 175.047 175.047 176.072 -1.025 RESID 7 (Y): CA 57.261 57.261 57.763 -0.502 RESID 7 (Y): CB 38.921 38.921 39.186 -0.265 RESID 7 (Y): H 8.011 8.011 6.836 1.175 RESID 8 (E): N 122.393 122.393 121.454 0.939 RESID 8 (E): HA 4.769 4.769 4.115 0.654 RESID 8 (E): C 175.583 175.583 176.198 -0.615 RESID 8 (E): CA 54.988 54.988 56.703 -1.715 RESID 8 (E): CB 32.551 32.551 28.927 3.624 RESID 8 (E): H 9.047 9.047 8.679 0.368 RESID 9 (V): N 126.546 126.546 121.705 4.841 RESID 9 (V): HA 3.092 3.092 4.231 -1.139 RESID 9 (V): C 175.170 175.170 175.895 -0.725 RESID 9 (V): CA 64.309 64.309 62.539 1.770 RESID 9 (V): CB 32.983 32.983 32.398 0.585 RESID 9 (V): H 8.677 8.677 8.050 0.627 RESID 10 (E): N 126.674 126.674 130.268 -3.594 RESID 10 (E): HA 4.234 4.234 4.331 -0.097 RESID 10 (E): C 175.505 175.505 176.530 -1.025 RESID 10 (E): CA 57.459 57.459 57.823 -0.364 RESID 10 (E): CB 31.296 31.296 30.664 0.632 RESID 10 (E): H 9.120 9.120 8.903 0.217 RESID 11 (R): N 111.321 111.321 111.433 -0.112 RESID 11 (R): HA 4.115 4.115 4.739 -0.624 RESID 11 (R): C 172.330 172.330 173.913 -1.583 RESID 11 (R): CA 54.723 54.723 55.397 -0.674 RESID 11 (R): CB 32.309 32.309 31.643 0.666 RESID 11 (R): H 7.476 7.476 7.795 -0.319 RESID 12 (I): N 120.610 120.610 120.149 0.461 RESID 12 (I): HA 4.085 4.085 4.126 -0.041 RESID 12 (I): C 175.353 175.353 176.429 -1.076 RESID 12 (I): CA 60.515 60.515 62.133 -1.618 RESID 12 (I): CB 38.338 38.338 37.868 0.470 RESID 12 (I): H 8.295 8.295 8.722 -0.427 RESID 13 (V): N 122.026 122.026 127.763 -5.737 RESID 13 (V): HA 4.047 4.047 3.915 0.132 RESID 13 (V): C 175.311 175.311 175.802 -0.491 RESID 13 (V): CA 62.460 62.460 64.961 -2.501 RESID 13 (V): CB 33.344 33.344 32.619 0.725 RESID 13 (V): H 8.939 8.939 8.812 0.127 RESID 14 (D): N 117.407 117.407 114.100 3.307 RESID 14 (D): HA 4.776 4.776 4.873 -0.097 RESID 14 (D): C 173.374 173.374 173.528 -0.154 RESID 14 (D): CA 53.034 53.034 53.038 -0.004 RESID 14 (D): CB 43.749 43.749 43.344 0.405 RESID 14 (D): H 7.236 7.236 7.664 -0.428 RESID 15 (K): N 118.628 118.628 118.397 0.231 RESID 15 (K): HA 5.517 5.517 4.272 1.245 RESID 15 (K): C 173.885 173.885 175.304 -1.419 RESID 15 (K): CA 55.716 55.716 54.886 0.830 RESID 15 (K): CB 37.575 37.575 34.330 3.245 RESID 15 (K): H 9.430 9.430 8.180 1.250 RESID 16 (R): N 120.175 120.175 115.768 4.407 RESID 16 (R): HA 4.872 4.872 4.452 0.420 RESID 16 (R): C 172.365 172.365 173.763 -1.398 RESID 16 (R): CA 54.680 54.680 55.638 -0.958 RESID 16 (R): CB 32.460 32.460 32.085 0.375 RESID 16 (R): H 9.326 9.326 8.593 0.733 RESID 17 (K): N 122.374 122.374 119.864 2.510 RESID 17 (K): HA 4.306 4.306 4.941 -0.635 RESID 17 (K): C 176.978 176.978 176.451 0.527 RESID 17 (K): CA 54.557 54.557 54.046 0.511 RESID 17 (K): CB 33.310 33.310 34.242 -0.932 RESID 17 (K): H 8.480 8.480 8.345 0.135 RESID 18 (N): N 123.092 123.092 122.035 1.057 RESID 18 (N): HA 4.482 4.482 4.503 -0.021 RESID 18 (N): CA 50.611 50.611 54.004 -3.393 RESID 18 (N): CB 39.055 39.055 40.016 -0.961 RESID 18 (N): H 8.736 8.736 8.480 0.256 RESID 19 (K): HA 3.939 3.939 4.114 -0.175 RESID 19 (K): C 177.548 177.548 177.421 0.127 RESID 19 (K): CA 58.543 58.543 58.140 0.403 RESID 19 (K): CB 31.933 31.933 31.889 0.044 RESID 20 (K): N 117.362 117.362 119.211 -1.849 RESID 20 (K): HA 4.262 4.262 4.285 -0.023 RESID 20 (K): C 176.514 176.514 176.344 0.170 RESID 20 (K): CA 55.489 55.489 55.427 0.062 RESID 20 (K): CB 32.105 32.105 32.461 -0.356 RESID 20 (K): H 7.491 7.491 7.946 -0.455 RESID 21 (G): N 107.275 107.275 109.053 -1.778 RESID 21 (G): C 173.503 173.503 173.734 -0.231 RESID 21 (G): CA 45.413 45.413 45.701 -0.288 RESID 21 (G): H 7.966 7.966 7.718 0.248 RESID 22 (K): N 119.753 119.753 117.962 1.791 RESID 22 (K): HA 4.380 4.380 3.893 0.487 RESID 22 (K): C 175.319 175.319 176.246 -0.927 RESID 22 (K): CA 53.197 53.197 54.542 -1.345 RESID 22 (K): CB 33.531 33.531 33.471 0.060 RESID 22 (K): H 7.457 7.457 7.454 0.003 RESID 23 (W): N 120.227 120.227 121.507 -1.280 RESID 23 (W): HA 4.837 4.837 4.716 0.121 RESID 23 (W): C 176.246 176.246 175.984 0.262 RESID 23 (W): CA 57.338 57.338 57.221 0.117 RESID 23 (W): CB 31.142 31.142 29.160 1.982 RESID 23 (W): H 8.564 8.564 8.801 -0.237 RESID 24 (E): N 120.044 120.044 121.577 -1.533 RESID 24 (E): HA 4.921 4.921 5.411 -0.490 RESID 24 (E): C 174.505 174.505 175.196 -0.691 RESID 24 (E): CA 54.223 54.223 54.546 -0.323 RESID 24 (E): CB 33.711 33.711 34.385 -0.674 RESID 24 (E): H 9.257 9.257 8.388 0.869 RESID 25 (Y): N 118.993 118.993 120.297 -1.304 RESID 25 (Y): HA 5.017 5.017 4.684 0.333 RESID 25 (Y): C 173.068 173.068 174.508 -1.440 RESID 25 (Y): CA 57.173 57.173 57.184 -0.011 RESID 25 (Y): CB 41.873 41.873 42.082 -0.209 RESID 25 (Y): H 9.119 9.119 9.395 -0.276 RESID 26 (L): N 128.028 128.028 126.248 1.780 RESID 26 (L): HA 3.632 3.632 4.505 -0.873 RESID 26 (L): C 173.813 173.813 175.148 -1.335 RESID 26 (L): CA 53.371 53.371 55.048 -1.677 RESID 26 (L): CB 39.946 39.946 42.273 -2.327 RESID 26 (L): H 7.788 7.788 8.332 -0.544 RESID 27 (I): N 130.050 130.050 126.657 3.393 RESID 27 (I): HA 3.604 3.604 4.614 -1.010 RESID 27 (I): C 173.398 173.398 174.883 -1.485 RESID 27 (I): CA 58.760 58.760 58.633 0.127 RESID 27 (I): CB 38.186 38.186 39.502 -1.316 RESID 27 (I): H 8.752 8.752 8.890 -0.138 RESID 28 (R): N 123.071 123.071 123.744 -0.673 RESID 28 (R): HA 4.474 4.474 4.548 -0.074 RESID 28 (R): C 174.476 174.476 174.834 -0.358 RESID 28 (R): CA 52.104 52.104 54.937 -2.833 RESID 28 (R): CB 29.007 29.007 32.215 -3.208 RESID 28 (R): H 7.453 7.453 8.643 -1.190 RESID 29 (W): N 132.787 132.787 121.684 11.103 RESID 29 (W): HA 4.731 4.731 5.274 -0.543 RESID 29 (W): C 176.623 176.623 176.190 0.433 RESID 29 (W): CA 55.653 55.653 53.721 1.932 RESID 29 (W): CB 31.065 31.065 31.691 -0.626 RESID 29 (W): H 9.197 9.197 8.308 0.889 RESID 30 (K): N 122.843 122.843 121.245 1.598 RESID 30 (K): HA 4.212 4.212 4.227 -0.015 RESID 30 (K): C 177.688 177.688 177.717 -0.029 RESID 30 (K): CA 58.203 58.203 58.025 0.178 RESID 30 (K): CB 33.152 33.152 32.721 0.431 RESID 30 (K): H 9.134 9.134 8.792 0.342 RESID 31 (G): N 113.057 113.057 110.847 2.210 RESID 31 (G): C 173.562 173.562 174.850 -1.288 RESID 31 (G): CA 44.973 44.973 45.508 -0.535 RESID 31 (G): H 8.646 8.646 8.838 -0.192 RESID 32 (Y): N 119.993 119.993 121.527 -1.534 RESID 32 (Y): HA 4.620 4.620 4.772 -0.152 RESID 32 (Y): C 175.254 175.254 176.163 -0.909 RESID 32 (Y): CA 57.742 57.742 58.479 -0.737 RESID 32 (Y): CB 40.377 40.377 40.339 0.038 RESID 32 (Y): H 8.119 8.119 7.739 0.380 RESID 33 (G): N 106.930 106.930 109.082 -2.152 RESID 33 (G): CA 44.052 44.052 46.452 -2.400 RESID 33 (G): H 8.510 8.510 8.200 0.310 RESID 34 (S): HA 4.437 4.437 4.194 0.243 RESID 34 (S): C 176.594 176.594 176.501 0.093 RESID 34 (S): CA 60.033 60.033 61.453 -1.420 RESID 34 (S): CB 63.310 63.310 63.261 0.049 RESID 35 (T): N 113.722 113.722 114.655 -0.933 RESID 35 (T): HA 4.117 4.117 4.402 -0.285 RESID 35 (T): C 175.474 175.474 175.264 0.210 RESID 35 (T): CA 63.751 63.751 63.164 0.586 RESID 35 (T): CB 68.542 68.542 68.505 0.037 RESID 35 (T): H 7.788 7.788 7.723 0.066 RESID 36 (E): N 120.073 120.073 121.354 -1.281 RESID 36 (E): HA 4.386 4.386 4.006 0.380 RESID 36 (E): C 175.013 175.013 176.066 -1.053 RESID 36 (E): CA 55.865 55.865 56.054 -0.189 RESID 36 (E): CB 29.794 29.794 29.740 0.054 RESID 36 (E): H 7.825 7.825 7.478 0.347 RESID 37 (D): N 121.647 121.647 119.445 2.202 RESID 37 (D): HA 5.075 5.075 4.119 0.956 RESID 37 (D): C 178.071 178.071 175.818 2.253 RESID 37 (D): CA 55.606 55.606 54.791 0.815 RESID 37 (D): CB 39.712 39.712 39.406 0.306 RESID 37 (D): H 7.386 7.386 7.614 -0.228 RESID 38 (T): N 111.963 111.963 117.077 -5.114 RESID 38 (T): HA 4.675 4.675 3.963 0.712 RESID 38 (T): C 173.399 173.399 173.384 0.015 RESID 38 (T): CA 59.483 59.483 60.033 -0.550 RESID 38 (T): CB 71.810 71.810 71.156 0.654 RESID 38 (T): H 7.821 7.821 7.959 -0.138 RESID 39 (W): N 123.340 123.340 128.193 -4.853 RESID 39 (W): HA 4.835 4.835 4.877 -0.042 RESID 39 (W): C 177.090 177.090 175.863 1.227 RESID 39 (W): CA 56.443 56.443 56.021 0.422 RESID 39 (W): CB 29.574 29.574 28.372 1.202 RESID 39 (W): H 8.546 8.546 8.501 0.045 RESID 40 (E): N 124.822 124.822 124.637 0.185 RESID 40 (E): HA 5.196 5.196 5.050 0.146 RESID 40 (E): CA 51.859 51.859 52.603 -0.744 RESID 40 (E): CB 31.934 31.934 31.507 0.427 RESID 40 (E): H 9.710 9.710 8.935 0.775 RESID 41 (P): HA 4.783 4.783 5.028 -0.245 RESID 41 (P): C 178.201 178.201 178.053 0.148 RESID 41 (P): CA 62.030 62.030 62.880 -0.850 RESID 41 (P): CB 32.833 32.833 32.818 0.015 RESID 42 (E): N 118.959 118.959 126.192 -7.233 RESID 42 (E): HA 3.984 3.984 4.033 -0.049 RESID 42 (E): C 177.841 177.841 178.270 -0.429 RESID 42 (E): CA 60.156 60.156 59.759 0.397 RESID 42 (E): CB 30.554 30.554 29.696 0.858 RESID 42 (E): H 8.531 8.531 8.643 -0.112 RESID 43 (H): N 113.679 113.679 115.211 -1.532 RESID 43 (H): HA 4.592 4.592 4.375 0.217 RESID 43 (H): C 176.547 176.547 175.546 1.001 RESID 43 (H): CA 58.187 58.187 57.662 0.525 RESID 43 (H): CB 29.362 29.362 29.152 0.210 RESID 43 (H): H 7.998 7.998 8.589 -0.591 RESID 44 (H): N 119.428 119.428 114.712 4.716 RESID 44 (H): HA 4.886 4.886 4.820 0.066 RESID 44 (H): C 175.566 175.566 175.421 0.145 RESID 44 (H): CA 55.392 55.392 56.068 -0.676 RESID 44 (H): CB 30.049 30.049 32.933 -2.884 RESID 44 (H): H 7.755 7.755 7.867 -0.112 RESID 45 (L): N 119.789 119.789 118.960 0.829 RESID 45 (L): HA 4.580 4.580 4.234 0.346 RESID 45 (L): C 176.926 176.926 176.120 0.806 RESID 45 (L): CA 53.930 53.930 57.406 -3.476 RESID 45 (L): CB 42.010 42.010 42.645 -0.636 RESID 45 (L): H 7.601 7.601 7.456 0.145 RESID 46 (L): N 121.462 121.462 116.894 4.568 RESID 46 (L): HA 4.100 4.100 4.457 -0.357 RESID 46 (L): CA 56.925 56.925 53.901 3.024 RESID 46 (L): CB 41.703 41.703 43.719 -2.016 RESID 46 (L): H 7.696 7.696 7.610 0.086 RESID 47 (H): HA 4.742 4.742 4.396 0.346 RESID 47 (H): C 175.940 175.940 174.157 1.783 RESID 47 (H): CA 56.483 56.483 57.759 -1.276 RESID 47 (H): CB 29.209 29.209 30.590 -1.381 RESID 48 (C): N 118.214 118.214 120.269 -2.055 RESID 48 (C): HA 4.902 4.902 4.536 0.366 RESID 48 (C): C 174.988 174.988 175.154 -0.166 RESID 48 (C): CA 57.439 57.439 57.853 -0.414 RESID 48 (C): CB 28.038 28.038 29.256 -1.218 RESID 48 (C): H 7.823 7.823 7.975 -0.152 RESID 49 (E): N 122.478 122.478 126.144 -3.666 RESID 49 (E): HA 3.718 3.718 4.008 -0.290 RESID 49 (E): C 177.607 177.607 177.451 0.156 RESID 49 (E): CA 60.496 60.496 58.406 2.090 RESID 49 (E): CB 29.391 29.391 29.433 -0.042 RESID 49 (E): H 8.524 8.524 9.056 -0.532 RESID 50 (E): N 118.424 118.424 118.415 0.009 RESID 50 (E): HA 4.035 4.035 3.981 0.054 RESID 50 (E): C 178.942 178.942 178.533 0.409 RESID 50 (E): CA 59.341 59.341 59.028 0.313 RESID 50 (E): CB 28.492 28.492 29.035 -0.543 RESID 50 (E): H 9.192 9.192 8.816 0.376 RESID 51 (F): N 117.631 117.631 117.434 0.197 RESID 51 (F): HA 4.345 4.345 4.513 -0.168 RESID 51 (F): C 179.013 179.013 178.187 0.826 RESID 51 (F): CA 59.916 59.916 61.344 -1.428 RESID 51 (F): CB 38.425 38.425 38.566 -0.141 RESID 51 (F): H 7.350 7.350 7.611 -0.261 RESID 52 (I): N 123.512 123.512 119.217 4.295 RESID 52 (I): HA 3.260 3.260 3.694 -0.434 RESID 52 (I): C 177.036 177.036 177.802 -0.766 RESID 52 (I): CA 65.356 65.356 64.460 0.895 RESID 52 (I): CB 38.172 38.172 37.367 0.805 RESID 52 (I): H 7.625 7.625 7.486 0.139 RESID 53 (D): N 120.257 120.257 119.739 0.518 RESID 53 (D): HA 4.302 4.302 4.368 -0.066 RESID 53 (D): C 179.243 179.243 178.406 0.837 RESID 53 (D): CA 57.343 57.343 57.905 -0.562 RESID 53 (D): CB 40.085 40.085 41.070 -0.985 RESID 53 (D): H 8.144 8.144 7.884 0.260 RESID 54 (E): N 119.707 119.707 118.986 0.721 RESID 54 (E): HA 3.944 3.944 4.041 -0.097 RESID 54 (E): C 178.652 178.652 178.518 0.134 RESID 54 (E): CA 59.071 59.071 58.985 0.086 RESID 54 (E): CB 29.765 29.765 29.171 0.594 RESID 54 (E): H 7.875 7.875 8.008 -0.133 RESID 55 (F): N 120.573 120.573 122.302 -1.729 RESID 55 (F): HA 4.138 4.138 4.242 -0.104 RESID 55 (F): C 177.460 177.460 176.937 0.523 RESID 55 (F): CA 61.425 61.425 60.495 0.930 RESID 55 (F): CB 39.347 39.347 39.318 0.029 RESID 55 (F): H 7.784 7.784 8.170 -0.386 RESID 56 (N): N 117.284 117.284 117.748 -0.464 RESID 56 (N): HA 4.349 4.349 4.065 0.284 RESID 56 (N): C 177.227 177.227 177.497 -0.270 RESID 56 (N): CA 54.592 54.592 56.386 -1.794 RESID 56 (N): CB 37.947 37.947 38.510 -0.563 RESID 56 (N): H 8.563 8.563 7.965 0.598 RESID 57 (G): N 107.640 107.640 107.140 0.500 RESID 57 (G): C 174.906 174.906 175.273 -0.367 RESID 57 (G): CA 46.079 46.079 46.579 -0.500 RESID 57 (G): H 7.890 7.890 7.646 0.244 RESID 58 (L): N 120.735 120.735 118.293 2.442 RESID 58 (L): HA 4.110 4.110 4.463 -0.353 RESID 58 (L): C 177.607 177.607 178.129 -0.522 RESID 58 (L): CA 55.836 55.836 56.992 -1.156 RESID 58 (L): CB 42.340 42.340 41.591 0.749 RESID 58 (L): H 7.528 7.528 7.548 -0.020 RESID 59 (H): N 118.359 118.359 118.794 -0.435 RESID 59 (H): HA 4.417 4.417 4.414 0.003 RESID 59 (H): C 175.499 175.499 175.204 0.295 RESID 59 (H): CA 56.604 56.604 58.296 -1.692 RESID 59 (H): CB 30.480 30.480 31.119 -0.639 RESID 59 (H): H 7.875 7.875 8.022 -0.147 RESID 60 (M): N 120.255 120.255 116.499 3.756 RESID 60 (M): HA 4.365 4.365 4.547 -0.182 RESID 60 (M): CA 55.643 55.643 55.452 0.191 RESID 60 (M): CB 32.684 32.684 34.962 -2.278 RESID 60 (M): H 7.884 7.884 7.588 0.296 RESID 62 (K): HA 4.301 4.301 4.310 -0.009 RESID 62 (K): C 176.168 176.168 176.321 -0.153 RESID 62 (K): CA 56.312 56.312 57.250 -0.938 RESID 62 (K): CB 32.975 32.975 33.063 -0.088 RESID 63 (D): N 121.259 121.259 121.826 -0.567 RESID 63 (D): HA 4.540 4.540 4.547 -0.007 RESID 63 (D): C 175.024 175.024 175.613 -0.589 RESID 63 (D): CA 54.569 54.569 55.036 -0.467 RESID 63 (D): CB 41.120 41.120 41.102 0.018 RESID 63 (D): H 8.263 8.263 8.139 0.124 N HA C CA CB H RESID 4 (G): ----- ----- -0.149 1.427 ----- ----- RESID 5 (D): 1.240 0.022 -0.308 -0.946 0.105 -0.180 RESID 6 (L): 0.900 0.413 1.584 1.830 1.209 0.594 RESID 7 (Y): 0.030 0.530 -1.025 -0.502 -0.265 1.175 RESID 8 (E): 0.939 0.654 -0.615 -1.715 3.624 0.368 RESID 9 (V): 4.841 -1.139 -0.725 1.770 0.585 0.627 RESID 10 (E): -3.594 -0.097 -1.025 -0.364 0.632 0.217 RESID 11 (R): -0.112 -0.624 -1.583 -0.674 0.666 -0.319 RESID 12 (I): 0.461 -0.041 -1.076 -1.618 0.470 -0.427 RESID 13 (V): -5.737 0.132 -0.491 -2.501 0.725 0.127 RESID 14 (D): 3.307 -0.097 -0.154 -0.004 0.405 -0.428 RESID 15 (K): 0.231 1.245 -1.419 0.830 3.245 1.250 RESID 16 (R): 4.407 0.420 -1.398 -0.958 0.375 0.733 RESID 17 (K): 2.510 -0.635 0.527 0.511 -0.932 0.135 RESID 18 (N): 1.057 -0.021 ----- -3.393 -0.961 0.256 RESID 19 (K): ----- -0.175 0.127 0.403 0.044 ----- RESID 20 (K): -1.849 -0.023 0.170 0.062 -0.356 -0.455 RESID 21 (G): -1.778 ----- -0.231 -0.288 ----- 0.248 RESID 22 (K): 1.791 0.487 -0.927 -1.345 0.060 0.003 RESID 23 (W): -1.280 0.121 0.262 0.117 1.982 -0.237 RESID 24 (E): -1.533 -0.490 -0.691 -0.323 -0.674 0.869 RESID 25 (Y): -1.304 0.333 -1.440 -0.011 -0.209 -0.276 RESID 26 (L): 1.780 -0.873 -1.335 -1.677 -2.327 -0.544 RESID 27 (I): 3.393 -1.010 -1.485 0.127 -1.316 -0.138 RESID 28 (R): -0.673 -0.074 -0.358 -2.833 -3.208 -1.190 RESID 29 (W): 11.103 -0.543 0.433 1.932 -0.626 0.889 RESID 30 (K): 1.598 -0.015 -0.029 0.178 0.431 0.342 RESID 31 (G): 2.210 ----- -1.288 -0.535 ----- -0.192 RESID 32 (Y): -1.534 -0.152 -0.909 -0.737 0.038 0.380 RESID 33 (G): -2.152 ----- ----- -2.400 ----- 0.310 RESID 34 (S): ----- 0.243 0.093 -1.420 0.049 ----- RESID 35 (T): -0.933 -0.285 0.210 0.586 0.037 0.066 RESID 36 (E): -1.281 0.380 -1.053 -0.189 0.054 0.347 RESID 37 (D): 2.202 0.956 2.253 0.815 0.306 -0.228 RESID 38 (T): -5.114 0.712 0.015 -0.550 0.654 -0.138 RESID 39 (W): -4.853 -0.042 1.227 0.422 1.202 0.045 RESID 40 (E): 0.185 0.146 ----- -0.744 0.427 0.775 RESID 41 (P): ----- -0.245 0.148 -0.850 0.015 ----- RESID 42 (E): -7.233 -0.049 -0.429 0.397 0.858 -0.112 RESID 43 (H): -1.532 0.217 1.001 0.525 0.210 -0.591 RESID 44 (H): 4.716 0.066 0.145 -0.676 -2.884 -0.112 RESID 45 (L): 0.829 0.346 0.806 -3.476 -0.636 0.145 RESID 46 (L): 4.568 -0.357 ----- 3.024 -2.016 0.086 RESID 47 (H): ----- 0.346 1.783 -1.276 -1.381 ----- RESID 48 (C): -2.055 0.366 -0.166 -0.414 -1.218 -0.152 RESID 49 (E): -3.666 -0.290 0.156 2.090 -0.042 -0.532 RESID 50 (E): 0.009 0.054 0.409 0.313 -0.543 0.376 RESID 51 (F): 0.197 -0.168 0.826 -1.428 -0.141 -0.261 RESID 52 (I): 4.295 -0.434 -0.766 0.895 0.805 0.139 RESID 53 (D): 0.518 -0.066 0.837 -0.562 -0.985 0.260 RESID 54 (E): 0.721 -0.097 0.134 0.086 0.594 -0.133 RESID 55 (F): -1.729 -0.104 0.523 0.930 0.029 -0.386 RESID 56 (N): -0.464 0.284 -0.270 -1.794 -0.563 0.598 RESID 57 (G): 0.500 ----- -0.367 -0.500 ----- 0.244 RESID 58 (L): 2.442 -0.353 -0.522 -1.156 0.749 -0.020 RESID 59 (H): -0.435 0.003 0.295 -1.692 -0.639 -0.147 RESID 60 (M): 3.756 -0.182 ----- 0.191 -2.278 0.296 RESID 62 (K): ----- -0.009 -0.153 -0.938 -0.088 ----- RESID 63 (D): -0.567 -0.007 -0.589 -0.467 0.018 0.124 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 53 Average Difference: -0.289 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 65 Average Difference: 0.000 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 54 Average Difference: 0.167 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 60 Average Difference: 0.353 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 55 Average Difference: 0.084 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 53 Average Difference: -0.091 +/- 0.463 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 3.803 0.454 RESID 2 (A): CA 52.527 52.527 52.738 -0.211 RESID 2 (A): CB 19.363 19.363 18.120 1.243 RESID 4 (G): C 173.756 173.756 174.149 -0.393 RESID 4 (G): CA 45.291 45.291 45.940 -0.648 RESID 5 (D): N 120.203 120.203 124.259 -4.056 RESID 5 (D): HA 4.451 4.451 4.374 0.077 RESID 5 (D): C 175.671 175.671 176.620 -0.949 RESID 5 (D): CA 54.422 54.422 55.226 -0.804 RESID 5 (D): CB 41.179 41.179 41.032 0.147 RESID 5 (D): H 8.028 8.028 8.473 -0.445 RESID 6 (L): N 121.200 121.200 121.763 -0.563 RESID 6 (L): HA 4.135 4.135 4.485 -0.350 RESID 6 (L): C 176.638 176.638 176.271 0.367 RESID 6 (L): CA 55.097 55.097 53.312 1.784 RESID 6 (L): CB 42.364 42.364 40.288 2.075 RESID 6 (L): H 7.873 7.873 7.181 0.692 RESID 7 (Y): N 121.938 121.938 121.414 0.524 RESID 7 (Y): HA 4.631 4.631 3.856 0.775 RESID 7 (Y): C 175.047 175.047 176.227 -1.180 RESID 7 (Y): CA 57.261 57.261 61.537 -4.276 RESID 7 (Y): CB 38.921 38.921 38.416 0.505 RESID 7 (Y): H 8.011 8.011 7.371 0.640 RESID 8 (E): N 122.393 122.393 115.882 6.511 RESID 8 (E): HA 4.769 4.769 4.454 0.315 RESID 8 (E): C 175.583 175.583 174.521 1.062 RESID 8 (E): CA 54.988 54.988 55.065 -0.077 RESID 8 (E): CB 32.551 32.551 31.821 0.730 RESID 8 (E): H 9.047 9.047 7.886 1.161 RESID 9 (V): N 126.546 126.546 124.474 2.072 RESID 9 (V): HA 3.092 3.092 4.507 -1.415 RESID 9 (V): C 175.170 175.170 175.429 -0.259 RESID 9 (V): CA 64.309 64.309 62.700 1.609 RESID 9 (V): CB 32.983 32.983 31.747 1.236 RESID 9 (V): H 8.677 8.677 8.459 0.218 RESID 10 (E): N 126.674 126.674 129.499 -2.825 RESID 10 (E): HA 4.234 4.234 4.297 -0.063 RESID 10 (E): C 175.505 175.505 176.848 -1.343 RESID 10 (E): CA 57.459 57.459 58.470 -1.011 RESID 10 (E): CB 31.296 31.296 30.904 0.392 RESID 10 (E): H 9.120 9.120 8.994 0.126 RESID 11 (R): N 111.321 111.321 111.824 -0.503 RESID 11 (R): HA 4.115 4.115 4.724 -0.609 RESID 11 (R): C 172.330 172.330 173.903 -1.573 RESID 11 (R): CA 54.723 54.723 55.172 -0.449 RESID 11 (R): CB 32.309 32.309 32.213 0.096 RESID 11 (R): H 7.476 7.476 7.759 -0.283 RESID 12 (I): N 120.610 120.610 120.243 0.367 RESID 12 (I): HA 4.085 4.085 4.137 -0.052 RESID 12 (I): C 175.353 175.353 176.453 -1.100 RESID 12 (I): CA 60.515 60.515 61.688 -1.173 RESID 12 (I): CB 38.338 38.338 38.037 0.301 RESID 12 (I): H 8.295 8.295 8.787 -0.492 RESID 13 (V): N 122.026 122.026 127.264 -5.238 RESID 13 (V): HA 4.047 4.047 3.873 0.174 RESID 13 (V): C 175.311 175.311 175.935 -0.624 RESID 13 (V): CA 62.460 62.460 65.510 -3.050 RESID 13 (V): CB 33.344 33.344 32.656 0.688 RESID 13 (V): H 8.939 8.939 8.809 0.130 RESID 14 (D): N 117.407 117.407 113.614 3.793 RESID 14 (D): HA 4.776 4.776 4.665 0.111 RESID 14 (D): C 173.374 173.374 173.603 -0.229 RESID 14 (D): CA 53.034 53.034 52.373 0.661 RESID 14 (D): CB 43.749 43.749 42.998 0.751 RESID 14 (D): H 7.236 7.236 7.873 -0.637 RESID 15 (K): N 118.628 118.628 119.094 -0.466 RESID 15 (K): HA 5.517 5.517 4.278 1.239 RESID 15 (K): C 173.885 173.885 174.149 -0.264 RESID 15 (K): CA 55.716 55.716 54.678 1.038 RESID 15 (K): CB 37.575 37.575 34.783 2.792 RESID 15 (K): H 9.430 9.430 8.176 1.254 RESID 16 (R): N 120.175 120.175 117.541 2.634 RESID 16 (R): HA 4.872 4.872 4.514 0.358 RESID 16 (R): C 172.365 172.365 173.346 -0.981 RESID 16 (R): CA 54.680 54.680 54.531 0.149 RESID 16 (R): CB 32.460 32.460 32.130 0.330 RESID 16 (R): H 9.326 9.326 8.492 0.834 RESID 17 (K): N 122.374 122.374 120.219 2.155 RESID 17 (K): HA 4.306 4.306 4.865 -0.559 RESID 17 (K): C 176.978 176.978 176.634 0.344 RESID 17 (K): CA 54.557 54.557 54.692 -0.135 RESID 17 (K): CB 33.310 33.310 33.421 -0.111 RESID 17 (K): H 8.480 8.480 8.347 0.133 RESID 18 (N): N 123.092 123.092 122.283 0.809 RESID 18 (N): HA 4.482 4.482 4.539 -0.057 RESID 18 (N): CA 50.611 50.611 53.512 -2.901 RESID 18 (N): CB 39.055 39.055 39.882 -0.827 RESID 18 (N): H 8.736 8.736 8.323 0.413 RESID 19 (K): HA 3.939 3.939 4.085 -0.146 RESID 19 (K): C 177.548 177.548 177.287 0.261 RESID 19 (K): CA 58.543 58.543 58.289 0.254 RESID 19 (K): CB 31.933 31.933 31.876 0.057 RESID 20 (K): N 117.362 117.362 117.765 -0.403 RESID 20 (K): HA 4.262 4.262 4.253 0.009 RESID 20 (K): C 176.514 176.514 176.771 -0.257 RESID 20 (K): CA 55.489 55.489 55.495 -0.006 RESID 20 (K): CB 32.105 32.105 31.980 0.125 RESID 20 (K): H 7.491 7.491 7.783 -0.292 RESID 21 (G): N 107.275 107.275 108.362 -1.087 RESID 21 (G): C 173.503 173.503 173.807 -0.304 RESID 21 (G): CA 45.413 45.413 45.598 -0.185 RESID 21 (G): H 7.966 7.966 7.681 0.285 RESID 22 (K): N 119.753 119.753 118.423 1.330 RESID 22 (K): HA 4.380 4.380 3.986 0.394 RESID 22 (K): C 175.319 175.319 175.757 -0.438 RESID 22 (K): CA 53.197 53.197 53.940 -0.743 RESID 22 (K): CB 33.531 33.531 33.758 -0.227 RESID 22 (K): H 7.457 7.457 7.579 -0.122 RESID 23 (W): N 120.227 120.227 120.922 -0.695 RESID 23 (W): HA 4.837 4.837 4.811 0.026 RESID 23 (W): C 176.246 176.246 176.113 0.133 RESID 23 (W): CA 57.338 57.338 56.455 0.883 RESID 23 (W): CB 31.142 31.142 29.729 1.413 RESID 23 (W): H 8.564 8.564 8.880 -0.316 RESID 24 (E): N 120.044 120.044 121.912 -1.868 RESID 24 (E): HA 4.921 4.921 5.254 -0.333 RESID 24 (E): C 174.505 174.505 175.359 -0.854 RESID 24 (E): CA 54.223 54.223 54.539 -0.316 RESID 24 (E): CB 33.711 33.711 33.989 -0.278 RESID 24 (E): H 9.257 9.257 8.595 0.662 RESID 25 (Y): N 118.993 118.993 119.209 -0.216 RESID 25 (Y): HA 5.017 5.017 4.584 0.433 RESID 25 (Y): C 173.068 173.068 174.117 -1.049 RESID 25 (Y): CA 57.173 57.173 57.200 -0.027 RESID 25 (Y): CB 41.873 41.873 41.872 0.001 RESID 25 (Y): H 9.119 9.119 8.854 0.265 RESID 26 (L): N 128.028 128.028 125.941 2.087 RESID 26 (L): HA 3.632 3.632 4.854 -1.222 RESID 26 (L): C 173.813 173.813 175.564 -1.751 RESID 26 (L): CA 53.371 53.371 54.674 -1.303 RESID 26 (L): CB 39.946 39.946 42.084 -2.138 RESID 26 (L): H 7.788 7.788 8.065 -0.277 RESID 27 (I): N 130.050 130.050 126.924 3.126 RESID 27 (I): HA 3.604 3.604 4.478 -0.874 RESID 27 (I): C 173.398 173.398 174.605 -1.207 RESID 27 (I): CA 58.760 58.760 58.603 0.156 RESID 27 (I): CB 38.186 38.186 39.771 -1.585 RESID 27 (I): H 8.752 8.752 9.136 -0.384 RESID 28 (R): N 123.071 123.071 120.695 2.376 RESID 28 (R): HA 4.474 4.474 4.657 -0.183 RESID 28 (R): C 174.476 174.476 174.867 -0.391 RESID 28 (R): CA 52.104 52.104 54.658 -2.554 RESID 28 (R): CB 29.007 29.007 32.554 -3.547 RESID 28 (R): H 7.453 7.453 8.694 -1.241 RESID 29 (W): N 132.787 132.787 123.260 9.527 RESID 29 (W): HA 4.731 4.731 5.263 -0.532 RESID 29 (W): C 176.623 176.623 176.441 0.182 RESID 29 (W): CA 55.653 55.653 54.008 1.645 RESID 29 (W): CB 31.065 31.065 30.634 0.432 RESID 29 (W): H 9.197 9.197 8.661 0.536 RESID 30 (K): N 122.843 122.843 121.741 1.102 RESID 30 (K): HA 4.212 4.212 4.477 -0.265 RESID 30 (K): C 177.688 177.688 177.759 -0.071 RESID 30 (K): CA 58.203 58.203 57.938 0.265 RESID 30 (K): CB 33.152 33.152 33.065 0.087 RESID 30 (K): H 9.134 9.134 8.399 0.735 RESID 31 (G): N 113.057 113.057 113.719 -0.662 RESID 31 (G): C 173.562 173.562 174.556 -0.994 RESID 31 (G): CA 44.973 44.973 45.438 -0.465 RESID 31 (G): H 8.646 8.646 9.098 -0.452 RESID 32 (Y): N 119.993 119.993 120.918 -0.925 RESID 32 (Y): HA 4.620 4.620 4.759 -0.139 RESID 32 (Y): C 175.254 175.254 176.713 -1.459 RESID 32 (Y): CA 57.742 57.742 58.806 -1.065 RESID 32 (Y): CB 40.377 40.377 40.454 -0.077 RESID 32 (Y): H 8.119 8.119 7.707 0.412 RESID 33 (G): N 106.930 106.930 108.644 -1.714 RESID 33 (G): CA 44.052 44.052 46.500 -2.448 RESID 33 (G): H 8.510 8.510 8.289 0.221 RESID 34 (S): HA 4.437 4.437 4.193 0.244 RESID 34 (S): C 176.594 176.594 176.772 -0.178 RESID 34 (S): CA 60.033 60.033 61.366 -1.333 RESID 34 (S): CB 63.310 63.310 63.007 0.303 RESID 35 (T): N 113.722 113.722 114.440 -0.718 RESID 35 (T): HA 4.117 4.117 4.259 -0.142 RESID 35 (T): C 175.474 175.474 175.450 0.024 RESID 35 (T): CA 63.751 63.751 63.658 0.093 RESID 35 (T): CB 68.542 68.542 68.675 -0.133 RESID 35 (T): H 7.788 7.788 7.802 -0.014 RESID 36 (E): N 120.073 120.073 121.446 -1.373 RESID 36 (E): HA 4.386 4.386 4.068 0.318 RESID 36 (E): C 175.013 175.013 175.978 -0.965 RESID 36 (E): CA 55.865 55.865 56.682 -0.817 RESID 36 (E): CB 29.794 29.794 29.758 0.036 RESID 36 (E): H 7.825 7.825 7.617 0.208 RESID 37 (D): N 121.647 121.647 119.672 1.975 RESID 37 (D): HA 5.075 5.075 4.314 0.761 RESID 37 (D): C 178.071 178.071 176.699 1.372 RESID 37 (D): CA 55.606 55.606 54.952 0.654 RESID 37 (D): CB 39.712 39.712 39.576 0.136 RESID 37 (D): H 7.386 7.386 7.685 -0.299 RESID 38 (T): N 111.963 111.963 114.034 -2.071 RESID 38 (T): HA 4.675 4.675 4.310 0.365 RESID 38 (T): C 173.399 173.399 173.137 0.262 RESID 38 (T): CA 59.483 59.483 60.209 -0.726 RESID 38 (T): CB 71.810 71.810 70.600 1.210 RESID 38 (T): H 7.821 7.821 7.863 -0.042 RESID 39 (W): N 123.340 123.340 125.354 -2.014 RESID 39 (W): HA 4.835 4.835 5.516 -0.681 RESID 39 (W): C 177.090 177.090 175.177 1.913 RESID 39 (W): CA 56.443 56.443 54.628 1.815 RESID 39 (W): CB 29.574 29.574 28.641 0.933 RESID 39 (W): H 8.546 8.546 7.633 0.913 RESID 40 (E): N 124.822 124.822 124.205 0.617 RESID 40 (E): HA 5.196 5.196 4.553 0.643 RESID 40 (E): CA 51.859 51.859 54.394 -2.535 RESID 40 (E): CB 31.934 31.934 30.333 1.601 RESID 40 (E): H 9.710 9.710 7.932 1.778 RESID 41 (P): HA 4.783 4.783 4.831 -0.048 RESID 41 (P): C 178.201 178.201 178.145 0.056 RESID 41 (P): CA 62.030 62.030 62.913 -0.883 RESID 41 (P): CB 32.833 32.833 32.805 0.028 RESID 42 (E): N 118.959 118.959 124.572 -5.613 RESID 42 (E): HA 3.984 3.984 3.919 0.065 RESID 42 (E): C 177.841 177.841 178.619 -0.778 RESID 42 (E): CA 60.156 60.156 59.822 0.334 RESID 42 (E): CB 30.554 30.554 29.942 0.612 RESID 42 (E): H 8.531 8.531 8.622 -0.091 RESID 43 (H): N 113.679 113.679 114.468 -0.789 RESID 43 (H): HA 4.592 4.592 4.392 0.200 RESID 43 (H): C 176.547 176.547 175.831 0.716 RESID 43 (H): CA 58.187 58.187 57.128 1.059 RESID 43 (H): CB 29.362 29.362 29.545 -0.183 RESID 43 (H): H 7.998 7.998 8.324 -0.326 RESID 44 (H): N 119.428 119.428 115.055 4.373 RESID 44 (H): HA 4.886 4.886 4.740 0.146 RESID 44 (H): C 175.566 175.566 175.342 0.224 RESID 44 (H): CA 55.392 55.392 56.612 -1.220 RESID 44 (H): CB 30.049 30.049 32.526 -2.477 RESID 44 (H): H 7.755 7.755 7.914 -0.159 RESID 45 (L): N 119.789 119.789 119.110 0.679 RESID 45 (L): HA 4.580 4.580 4.210 0.370 RESID 45 (L): C 176.926 176.926 175.848 1.078 RESID 45 (L): CA 53.930 53.930 57.414 -3.484 RESID 45 (L): CB 42.010 42.010 42.716 -0.706 RESID 45 (L): H 7.601 7.601 7.424 0.177 RESID 46 (L): N 121.462 121.462 114.760 6.702 RESID 46 (L): HA 4.100 4.100 4.402 -0.302 RESID 46 (L): CA 56.925 56.925 54.044 2.881 RESID 46 (L): CB 41.703 41.703 44.426 -2.724 RESID 46 (L): H 7.696 7.696 7.514 0.182 RESID 47 (H): HA 4.742 4.742 4.593 0.149 RESID 47 (H): C 175.940 175.940 175.036 0.904 RESID 47 (H): CA 56.483 56.483 57.515 -1.032 RESID 47 (H): CB 29.209 29.209 30.770 -1.561 RESID 48 (C): N 118.214 118.214 119.942 -1.728 RESID 48 (C): HA 4.902 4.902 4.673 0.229 RESID 48 (C): C 174.988 174.988 175.402 -0.414 RESID 48 (C): CA 57.439 57.439 57.420 0.019 RESID 48 (C): CB 28.038 28.038 30.593 -2.555 RESID 48 (C): H 7.823 7.823 7.855 -0.032 RESID 49 (E): N 122.478 122.478 125.424 -2.946 RESID 49 (E): HA 3.718 3.718 4.115 -0.397 RESID 49 (E): C 177.607 177.607 177.259 0.348 RESID 49 (E): CA 60.496 60.496 59.001 1.495 RESID 49 (E): CB 29.391 29.391 29.850 -0.459 RESID 49 (E): H 8.524 8.524 9.121 -0.597 RESID 50 (E): N 118.424 118.424 118.242 0.182 RESID 50 (E): HA 4.035 4.035 4.036 -0.001 RESID 50 (E): C 178.942 178.942 178.497 0.445 RESID 50 (E): CA 59.341 59.341 58.882 0.459 RESID 50 (E): CB 28.492 28.492 28.562 -0.070 RESID 50 (E): H 9.192 9.192 8.857 0.335 RESID 51 (F): N 117.631 117.631 118.110 -0.479 RESID 51 (F): HA 4.345 4.345 4.568 -0.223 RESID 51 (F): C 179.013 179.013 178.117 0.896 RESID 51 (F): CA 59.916 59.916 61.143 -1.227 RESID 51 (F): CB 38.425 38.425 38.706 -0.281 RESID 51 (F): H 7.350 7.350 7.606 -0.256 RESID 52 (I): N 123.512 123.512 119.570 3.942 RESID 52 (I): HA 3.260 3.260 3.863 -0.603 RESID 52 (I): C 177.036 177.036 177.877 -0.841 RESID 52 (I): CA 65.356 65.356 64.449 0.907 RESID 52 (I): CB 38.172 38.172 37.456 0.716 RESID 52 (I): H 7.625 7.625 7.581 0.044 RESID 53 (D): N 120.257 120.257 120.016 0.241 RESID 53 (D): HA 4.302 4.302 4.381 -0.079 RESID 53 (D): C 179.243 179.243 178.348 0.895 RESID 53 (D): CA 57.343 57.343 57.866 -0.523 RESID 53 (D): CB 40.085 40.085 41.033 -0.948 RESID 53 (D): H 8.144 8.144 8.109 0.035 RESID 54 (E): N 119.707 119.707 119.225 0.482 RESID 54 (E): HA 3.944 3.944 4.058 -0.114 RESID 54 (E): C 178.652 178.652 178.710 -0.058 RESID 54 (E): CA 59.071 59.071 58.648 0.423 RESID 54 (E): CB 29.765 29.765 29.247 0.518 RESID 54 (E): H 7.875 7.875 8.003 -0.128 RESID 55 (F): N 120.573 120.573 122.228 -1.655 RESID 55 (F): HA 4.138 4.138 4.324 -0.186 RESID 55 (F): C 177.460 177.460 177.047 0.413 RESID 55 (F): CA 61.425 61.425 60.608 0.817 RESID 55 (F): CB 39.347 39.347 39.268 0.079 RESID 55 (F): H 7.784 7.784 8.177 -0.393 RESID 56 (N): N 117.284 117.284 117.128 0.156 RESID 56 (N): HA 4.349 4.349 4.225 0.124 RESID 56 (N): C 177.227 177.227 176.855 0.372 RESID 56 (N): CA 54.592 54.592 55.425 -0.833 RESID 56 (N): CB 37.947 37.947 38.335 -0.388 RESID 56 (N): H 8.563 8.563 8.093 0.470 RESID 57 (G): N 107.640 107.640 105.043 2.597 RESID 57 (G): C 174.906 174.906 175.539 -0.633 RESID 57 (G): CA 46.079 46.079 45.971 0.108 RESID 57 (G): H 7.890 7.890 7.287 0.603 RESID 58 (L): N 120.735 120.735 118.233 2.502 RESID 58 (L): HA 4.110 4.110 4.534 -0.424 RESID 58 (L): C 177.607 177.607 177.894 -0.287 RESID 58 (L): CA 55.836 55.836 57.175 -1.339 RESID 58 (L): CB 42.340 42.340 41.921 0.419 RESID 58 (L): H 7.528 7.528 7.758 -0.230 RESID 59 (H): N 118.359 118.359 118.700 -0.341 RESID 59 (H): HA 4.417 4.417 4.630 -0.213 RESID 59 (H): C 175.499 175.499 175.138 0.361 RESID 59 (H): CA 56.604 56.604 57.825 -1.221 RESID 59 (H): CB 30.480 30.480 31.511 -1.031 RESID 59 (H): H 7.875 7.875 7.891 -0.016 RESID 60 (M): N 120.255 120.255 120.423 -0.168 RESID 60 (M): HA 4.365 4.365 4.556 -0.191 RESID 60 (M): CA 55.643 55.643 54.544 1.099 RESID 60 (M): CB 32.684 32.684 34.112 -1.428 RESID 60 (M): H 7.884 7.884 7.303 0.581 RESID 62 (K): HA 4.301 4.301 4.528 -0.227 RESID 62 (K): C 176.168 176.168 175.536 0.632 RESID 62 (K): CA 56.312 56.312 55.421 0.891 RESID 62 (K): CB 32.975 32.975 34.585 -1.610 RESID 63 (D): N 121.259 121.259 124.390 -3.131 RESID 63 (D): HA 4.540 4.540 4.598 -0.058 RESID 63 (D): C 175.024 175.024 176.009 -0.985 RESID 63 (D): CA 54.569 54.569 53.628 0.941 RESID 63 (D): CB 41.120 41.120 42.246 -1.127 RESID 63 (D): H 8.263 8.263 8.346 -0.083 N HA C CA CB H RESID 4 (G): ----- ----- -0.393 -0.648 ----- ----- RESID 5 (D): -4.056 0.077 -0.949 -0.804 0.147 -0.445 RESID 6 (L): -0.563 -0.350 0.367 1.784 2.075 0.692 RESID 7 (Y): 0.524 0.775 -1.180 -4.276 0.505 0.640 RESID 8 (E): 6.511 0.315 1.062 -0.077 0.730 1.161 RESID 9 (V): 2.072 -1.415 -0.259 1.609 1.236 0.218 RESID 10 (E): -2.825 -0.063 -1.343 -1.011 0.392 0.126 RESID 11 (R): -0.503 -0.609 -1.573 -0.449 0.096 -0.283 RESID 12 (I): 0.367 -0.052 -1.100 -1.173 0.301 -0.492 RESID 13 (V): -5.238 0.174 -0.624 -3.050 0.688 0.130 RESID 14 (D): 3.793 0.111 -0.229 0.661 0.751 -0.637 RESID 15 (K): -0.466 1.239 -0.264 1.038 2.792 1.254 RESID 16 (R): 2.634 0.358 -0.981 0.149 0.330 0.834 RESID 17 (K): 2.155 -0.559 0.344 -0.135 -0.111 0.133 RESID 18 (N): 0.809 -0.057 ----- -2.901 -0.827 0.413 RESID 19 (K): ----- -0.146 0.261 0.254 0.057 ----- RESID 20 (K): -0.403 0.009 -0.257 -0.006 0.125 -0.292 RESID 21 (G): -1.087 ----- -0.304 -0.185 ----- 0.285 RESID 22 (K): 1.330 0.394 -0.438 -0.743 -0.227 -0.122 RESID 23 (W): -0.695 0.026 0.133 0.883 1.413 -0.316 RESID 24 (E): -1.868 -0.333 -0.854 -0.316 -0.278 0.662 RESID 25 (Y): -0.216 0.433 -1.049 -0.027 0.001 0.265 RESID 26 (L): 2.087 -1.222 -1.751 -1.303 -2.138 -0.277 RESID 27 (I): 3.126 -0.874 -1.207 0.156 -1.585 -0.384 RESID 28 (R): 2.376 -0.183 -0.391 -2.554 -3.547 -1.241 RESID 29 (W): 9.527 -0.532 0.182 1.645 0.432 0.536 RESID 30 (K): 1.102 -0.265 -0.071 0.265 0.087 0.735 RESID 31 (G): -0.662 ----- -0.994 -0.465 ----- -0.452 RESID 32 (Y): -0.925 -0.139 -1.459 -1.065 -0.077 0.412 RESID 33 (G): -1.714 ----- ----- -2.448 ----- 0.221 RESID 34 (S): ----- 0.244 -0.178 -1.333 0.303 ----- RESID 35 (T): -0.718 -0.142 0.024 0.093 -0.133 -0.014 RESID 36 (E): -1.373 0.318 -0.965 -0.817 0.036 0.208 RESID 37 (D): 1.975 0.761 1.372 0.654 0.136 -0.299 RESID 38 (T): -2.071 0.365 0.262 -0.726 1.210 -0.042 RESID 39 (W): -2.014 -0.681 1.913 1.815 0.933 0.913 RESID 40 (E): 0.617 0.643 ----- -2.535 1.601 1.778 RESID 41 (P): ----- -0.048 0.056 -0.883 0.028 ----- RESID 42 (E): -5.613 0.065 -0.778 0.334 0.612 -0.091 RESID 43 (H): -0.789 0.200 0.716 1.059 -0.183 -0.326 RESID 44 (H): 4.373 0.146 0.224 -1.220 -2.477 -0.159 RESID 45 (L): 0.679 0.370 1.078 -3.484 -0.706 0.177 RESID 46 (L): 6.702 -0.302 ----- 2.881 -2.724 0.182 RESID 47 (H): ----- 0.149 0.904 -1.032 -1.561 ----- RESID 48 (C): -1.728 0.229 -0.414 0.019 -2.555 -0.032 RESID 49 (E): -2.946 -0.397 0.348 1.495 -0.459 -0.597 RESID 50 (E): 0.182 -0.001 0.445 0.459 -0.070 0.335 RESID 51 (F): -0.479 -0.223 0.896 -1.227 -0.281 -0.256 RESID 52 (I): 3.942 -0.603 -0.841 0.907 0.716 0.044 RESID 53 (D): 0.241 -0.079 0.895 -0.523 -0.948 0.035 RESID 54 (E): 0.482 -0.114 -0.058 0.423 0.518 -0.128 RESID 55 (F): -1.655 -0.186 0.413 0.817 0.079 -0.393 RESID 56 (N): 0.156 0.124 0.372 -0.833 -0.388 0.470 RESID 57 (G): 2.597 ----- -0.633 0.108 ----- 0.603 RESID 58 (L): 2.502 -0.424 -0.287 -1.339 0.419 -0.230 RESID 59 (H): -0.341 -0.213 0.361 -1.221 -1.031 -0.016 RESID 60 (M): -0.168 -0.191 ----- 1.099 -1.428 0.581 RESID 62 (K): ----- -0.227 0.632 0.891 -1.610 ----- RESID 63 (D): -3.131 -0.058 -0.985 0.941 -1.127 -0.083 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 53 Average Difference: -0.351 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 65 Average Difference: 0.009 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 54 Average Difference: 0.177 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 60 Average Difference: 0.310 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 55 Average Difference: 0.118 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 53 Average Difference: -0.121 +/- 0.533 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.434 -0.177 RESID 2 (A): CA 52.527 52.527 51.767 0.759 RESID 2 (A): CB 19.363 19.363 19.505 -0.142 RESID 4 (G): C 173.756 173.756 172.976 0.780 RESID 4 (G): CA 45.291 45.291 44.439 0.852 RESID 5 (D): N 120.203 120.203 119.432 0.771 RESID 5 (D): HA 4.451 4.451 4.437 0.014 RESID 5 (D): C 175.671 175.671 176.617 -0.946 RESID 5 (D): CA 54.422 54.422 55.181 -0.759 RESID 5 (D): CB 41.179 41.179 41.156 0.023 RESID 5 (D): H 8.028 8.028 8.143 -0.115 RESID 6 (L): N 121.200 121.200 120.180 1.020 RESID 6 (L): HA 4.135 4.135 4.295 -0.160 RESID 6 (L): C 176.638 176.638 176.326 0.312 RESID 6 (L): CA 55.097 55.097 53.721 1.376 RESID 6 (L): CB 42.364 42.364 40.523 1.841 RESID 6 (L): H 7.873 7.873 7.573 0.300 RESID 7 (Y): N 121.938 121.938 122.723 -0.785 RESID 7 (Y): HA 4.631 4.631 4.041 0.590 RESID 7 (Y): C 175.047 175.047 176.266 -1.219 RESID 7 (Y): CA 57.261 57.261 60.598 -3.337 RESID 7 (Y): CB 38.921 38.921 38.929 -0.008 RESID 7 (Y): H 8.011 8.011 7.253 0.758 RESID 8 (E): N 122.393 122.393 116.395 5.998 RESID 8 (E): HA 4.769 4.769 4.496 0.273 RESID 8 (E): C 175.583 175.583 174.625 0.958 RESID 8 (E): CA 54.988 54.988 55.073 -0.085 RESID 8 (E): CB 32.551 32.551 32.024 0.527 RESID 8 (E): H 9.047 9.047 7.757 1.290 RESID 9 (V): N 126.546 126.546 122.765 3.781 RESID 9 (V): HA 3.092 3.092 4.584 -1.492 RESID 9 (V): C 175.170 175.170 175.121 0.049 RESID 9 (V): CA 64.309 64.309 62.125 2.184 RESID 9 (V): CB 32.983 32.983 32.929 0.054 RESID 9 (V): H 8.677 8.677 8.409 0.268 RESID 10 (E): N 126.674 126.674 128.413 -1.739 RESID 10 (E): HA 4.234 4.234 4.388 -0.154 RESID 10 (E): C 175.505 175.505 176.302 -0.797 RESID 10 (E): CA 57.459 57.459 58.672 -1.214 RESID 10 (E): CB 31.296 31.296 30.819 0.477 RESID 10 (E): H 9.120 9.120 8.952 0.168 RESID 11 (R): N 111.321 111.321 113.565 -2.244 RESID 11 (R): HA 4.115 4.115 4.974 -0.859 RESID 11 (R): C 172.330 172.330 173.987 -1.657 RESID 11 (R): CA 54.723 54.723 55.066 -0.342 RESID 11 (R): CB 32.309 32.309 32.252 0.057 RESID 11 (R): H 7.476 7.476 7.775 -0.299 RESID 12 (I): N 120.610 120.610 120.281 0.329 RESID 12 (I): HA 4.085 4.085 4.093 -0.008 RESID 12 (I): C 175.353 175.353 176.303 -0.950 RESID 12 (I): CA 60.515 60.515 62.027 -1.512 RESID 12 (I): CB 38.338 38.338 37.855 0.483 RESID 12 (I): H 8.295 8.295 8.673 -0.378 RESID 13 (V): N 122.026 122.026 127.969 -5.943 RESID 13 (V): HA 4.047 4.047 3.896 0.151 RESID 13 (V): C 175.311 175.311 175.766 -0.455 RESID 13 (V): CA 62.460 62.460 64.929 -2.469 RESID 13 (V): CB 33.344 33.344 32.657 0.687 RESID 13 (V): H 8.939 8.939 8.788 0.151 RESID 14 (D): N 117.407 117.407 113.772 3.635 RESID 14 (D): HA 4.776 4.776 4.934 -0.158 RESID 14 (D): C 173.374 173.374 173.658 -0.284 RESID 14 (D): CA 53.034 53.034 52.860 0.174 RESID 14 (D): CB 43.749 43.749 43.206 0.543 RESID 14 (D): H 7.236 7.236 7.843 -0.607 RESID 15 (K): N 118.628 118.628 118.154 0.474 RESID 15 (K): HA 5.517 5.517 4.431 1.086 RESID 15 (K): C 173.885 173.885 175.029 -1.144 RESID 15 (K): CA 55.716 55.716 54.432 1.284 RESID 15 (K): CB 37.575 37.575 35.455 2.120 RESID 15 (K): H 9.430 9.430 8.306 1.124 RESID 16 (R): N 120.175 120.175 115.883 4.292 RESID 16 (R): HA 4.872 4.872 4.492 0.380 RESID 16 (R): C 172.365 172.365 173.796 -1.431 RESID 16 (R): CA 54.680 54.680 55.488 -0.808 RESID 16 (R): CB 32.460 32.460 32.049 0.411 RESID 16 (R): H 9.326 9.326 8.293 1.033 RESID 17 (K): N 122.374 122.374 120.007 2.367 RESID 17 (K): HA 4.306 4.306 4.886 -0.580 RESID 17 (K): C 176.978 176.978 176.512 0.466 RESID 17 (K): CA 54.557 54.557 54.219 0.338 RESID 17 (K): CB 33.310 33.310 33.860 -0.550 RESID 17 (K): H 8.480 8.480 8.352 0.128 RESID 18 (N): N 123.092 123.092 122.612 0.480 RESID 18 (N): HA 4.482 4.482 4.484 -0.002 RESID 18 (N): CA 50.611 50.611 53.914 -3.303 RESID 18 (N): CB 39.055 39.055 39.899 -0.844 RESID 18 (N): H 8.736 8.736 8.480 0.256 RESID 19 (K): HA 3.939 3.939 4.089 -0.150 RESID 19 (K): C 177.548 177.548 177.527 0.021 RESID 19 (K): CA 58.543 58.543 58.351 0.192 RESID 19 (K): CB 31.933 31.933 31.877 0.057 RESID 20 (K): N 117.362 117.362 119.104 -1.742 RESID 20 (K): HA 4.262 4.262 4.233 0.029 RESID 20 (K): C 176.514 176.514 176.406 0.108 RESID 20 (K): CA 55.489 55.489 55.857 -0.368 RESID 20 (K): CB 32.105 32.105 32.576 -0.471 RESID 20 (K): H 7.491 7.491 7.867 -0.376 RESID 21 (G): N 107.275 107.275 107.812 -0.537 RESID 21 (G): C 173.503 173.503 173.553 -0.050 RESID 21 (G): CA 45.413 45.413 45.364 0.049 RESID 21 (G): H 7.966 7.966 7.575 0.391 RESID 22 (K): N 119.753 119.753 117.682 2.071 RESID 22 (K): HA 4.380 4.380 4.363 0.017 RESID 22 (K): C 175.319 175.319 176.256 -0.937 RESID 22 (K): CA 53.197 53.197 54.382 -1.185 RESID 22 (K): CB 33.531 33.531 33.793 -0.262 RESID 22 (K): H 7.457 7.457 7.613 -0.156 RESID 23 (W): N 120.227 120.227 122.340 -2.113 RESID 23 (W): HA 4.837 4.837 4.676 0.161 RESID 23 (W): C 176.246 176.246 176.209 0.037 RESID 23 (W): CA 57.338 57.338 57.374 -0.036 RESID 23 (W): CB 31.142 31.142 29.537 1.605 RESID 23 (W): H 8.564 8.564 9.020 -0.456 RESID 24 (E): N 120.044 120.044 122.099 -2.055 RESID 24 (E): HA 4.921 4.921 4.882 0.039 RESID 24 (E): C 174.505 174.505 175.121 -0.616 RESID 24 (E): CA 54.223 54.223 54.550 -0.327 RESID 24 (E): CB 33.711 33.711 33.792 -0.081 RESID 24 (E): H 9.257 9.257 8.447 0.810 RESID 25 (Y): N 118.993 118.993 120.749 -1.756 RESID 25 (Y): HA 5.017 5.017 4.639 0.378 RESID 25 (Y): C 173.068 173.068 174.359 -1.291 RESID 25 (Y): CA 57.173 57.173 57.107 0.066 RESID 25 (Y): CB 41.873 41.873 41.623 0.250 RESID 25 (Y): H 9.119 9.119 9.083 0.036 RESID 26 (L): N 128.028 128.028 125.898 2.130 RESID 26 (L): HA 3.632 3.632 4.559 -0.927 RESID 26 (L): C 173.813 173.813 175.376 -1.563 RESID 26 (L): CA 53.371 53.371 54.910 -1.538 RESID 26 (L): CB 39.946 39.946 42.193 -2.247 RESID 26 (L): H 7.788 7.788 8.194 -0.406 RESID 27 (I): N 130.050 130.050 127.167 2.883 RESID 27 (I): HA 3.604 3.604 4.569 -0.965 RESID 27 (I): C 173.398 173.398 174.371 -0.973 RESID 27 (I): CA 58.760 58.760 58.371 0.389 RESID 27 (I): CB 38.186 38.186 39.918 -1.732 RESID 27 (I): H 8.752 8.752 9.007 -0.255 RESID 28 (R): N 123.071 123.071 121.765 1.306 RESID 28 (R): HA 4.474 4.474 4.612 -0.138 RESID 28 (R): C 174.476 174.476 175.291 -0.815 RESID 28 (R): CA 52.104 52.104 54.406 -2.302 RESID 28 (R): CB 29.007 29.007 31.957 -2.950 RESID 28 (R): H 7.453 7.453 8.292 -0.839 RESID 29 (W): N 132.787 132.787 123.477 9.310 RESID 29 (W): HA 4.731 4.731 4.821 -0.090 RESID 29 (W): C 176.623 176.623 176.920 -0.297 RESID 29 (W): CA 55.653 55.653 55.280 0.373 RESID 29 (W): CB 31.065 31.065 30.225 0.840 RESID 29 (W): H 9.197 9.197 8.618 0.579 RESID 30 (K): N 122.843 122.843 122.025 0.818 RESID 30 (K): HA 4.212 4.212 4.312 -0.100 RESID 30 (K): C 177.688 177.688 177.424 0.264 RESID 30 (K): CA 58.203 58.203 58.154 0.049 RESID 30 (K): CB 33.152 33.152 33.024 0.128 RESID 30 (K): H 9.134 9.134 8.632 0.502 RESID 31 (G): N 113.057 113.057 112.770 0.287 RESID 31 (G): C 173.562 173.562 173.722 -0.160 RESID 31 (G): CA 44.973 44.973 44.871 0.102 RESID 31 (G): H 8.646 8.646 8.795 -0.149 RESID 32 (Y): N 119.993 119.993 120.911 -0.918 RESID 32 (Y): HA 4.620 4.620 4.796 -0.176 RESID 32 (Y): C 175.254 175.254 175.309 -0.055 RESID 32 (Y): CA 57.742 57.742 56.423 1.319 RESID 32 (Y): CB 40.377 40.377 40.556 -0.179 RESID 32 (Y): H 8.119 8.119 7.606 0.513 RESID 33 (G): N 106.930 106.930 107.673 -0.743 RESID 33 (G): CA 44.052 44.052 44.793 -0.741 RESID 33 (G): H 8.510 8.510 8.327 0.183 RESID 34 (S): HA 4.437 4.437 4.599 -0.162 RESID 34 (S): C 176.594 176.594 176.624 -0.030 RESID 34 (S): CA 60.033 60.033 59.991 0.042 RESID 34 (S): CB 63.310 63.310 63.057 0.253 RESID 35 (T): N 113.722 113.722 114.494 -0.772 RESID 35 (T): HA 4.117 4.117 4.156 -0.039 RESID 35 (T): C 175.474 175.474 175.406 0.068 RESID 35 (T): CA 63.751 63.751 64.058 -0.307 RESID 35 (T): CB 68.542 68.542 68.632 -0.090 RESID 35 (T): H 7.788 7.788 8.087 -0.299 RESID 36 (E): N 120.073 120.073 120.901 -0.828 RESID 36 (E): HA 4.386 4.386 4.049 0.337 RESID 36 (E): C 175.013 175.013 175.999 -0.986 RESID 36 (E): CA 55.865 55.865 57.041 -1.176 RESID 36 (E): CB 29.794 29.794 29.901 -0.107 RESID 36 (E): H 7.825 7.825 7.400 0.425 RESID 37 (D): N 121.647 121.647 120.200 1.447 RESID 37 (D): HA 5.075 5.075 4.195 0.880 RESID 37 (D): C 178.071 178.071 175.511 2.560 RESID 37 (D): CA 55.606 55.606 55.228 0.378 RESID 37 (D): CB 39.712 39.712 39.186 0.526 RESID 37 (D): H 7.386 7.386 7.802 -0.416 RESID 38 (T): N 111.963 111.963 114.719 -2.756 RESID 38 (T): HA 4.675 4.675 4.031 0.644 RESID 38 (T): C 173.399 173.399 173.944 -0.545 RESID 38 (T): CA 59.483 59.483 60.188 -0.705 RESID 38 (T): CB 71.810 71.810 70.337 1.473 RESID 38 (T): H 7.821 7.821 7.931 -0.110 RESID 39 (W): N 123.340 123.340 128.037 -4.697 RESID 39 (W): HA 4.835 4.835 5.037 -0.202 RESID 39 (W): C 177.090 177.090 175.800 1.290 RESID 39 (W): CA 56.443 56.443 55.768 0.675 RESID 39 (W): CB 29.574 29.574 28.262 1.312 RESID 39 (W): H 8.546 8.546 8.472 0.074 RESID 40 (E): N 124.822 124.822 124.666 0.156 RESID 40 (E): HA 5.196 5.196 4.935 0.261 RESID 40 (E): CA 51.859 51.859 53.415 -1.556 RESID 40 (E): CB 31.934 31.934 31.309 0.625 RESID 40 (E): H 9.710 9.710 8.469 1.241 RESID 41 (P): HA 4.783 4.783 4.942 -0.159 RESID 41 (P): C 178.201 178.201 178.178 0.023 RESID 41 (P): CA 62.030 62.030 62.922 -0.892 RESID 41 (P): CB 32.833 32.833 32.883 -0.050 RESID 42 (E): N 118.959 118.959 124.052 -5.093 RESID 42 (E): HA 3.984 3.984 4.041 -0.057 RESID 42 (E): C 177.841 177.841 178.581 -0.740 RESID 42 (E): CA 60.156 60.156 59.907 0.249 RESID 42 (E): CB 30.554 30.554 29.942 0.612 RESID 42 (E): H 8.531 8.531 8.861 -0.330 RESID 43 (H): N 113.679 113.679 115.760 -2.081 RESID 43 (H): HA 4.592 4.592 4.354 0.238 RESID 43 (H): C 176.547 176.547 175.739 0.808 RESID 43 (H): CA 58.187 58.187 57.943 0.244 RESID 43 (H): CB 29.362 29.362 29.796 -0.434 RESID 43 (H): H 7.998 7.998 8.611 -0.613 RESID 44 (H): N 119.428 119.428 114.599 4.829 RESID 44 (H): HA 4.886 4.886 4.679 0.207 RESID 44 (H): C 175.566 175.566 175.262 0.304 RESID 44 (H): CA 55.392 55.392 55.960 -0.568 RESID 44 (H): CB 30.049 30.049 32.371 -2.322 RESID 44 (H): H 7.755 7.755 7.899 -0.144 RESID 45 (L): N 119.789 119.789 119.829 -0.040 RESID 45 (L): HA 4.580 4.580 4.284 0.296 RESID 45 (L): C 176.926 176.926 175.789 1.137 RESID 45 (L): CA 53.930 53.930 56.706 -2.776 RESID 45 (L): CB 42.010 42.010 43.083 -1.073 RESID 45 (L): H 7.601 7.601 7.381 0.220 RESID 46 (L): N 121.462 121.462 114.839 6.623 RESID 46 (L): HA 4.100 4.100 4.339 -0.239 RESID 46 (L): CA 56.925 56.925 54.527 2.398 RESID 46 (L): CB 41.703 41.703 43.579 -1.876 RESID 46 (L): H 7.696 7.696 7.387 0.309 RESID 47 (H): HA 4.742 4.742 4.654 0.088 RESID 47 (H): C 175.940 175.940 174.644 1.296 RESID 47 (H): CA 56.483 56.483 56.410 0.073 RESID 47 (H): CB 29.209 29.209 30.711 -1.502 RESID 48 (C): N 118.214 118.214 121.453 -3.239 RESID 48 (C): HA 4.902 4.902 4.570 0.332 RESID 48 (C): C 174.988 174.988 175.279 -0.291 RESID 48 (C): CA 57.439 57.439 58.248 -0.809 RESID 48 (C): CB 28.038 28.038 28.340 -0.302 RESID 48 (C): H 7.823 7.823 8.023 -0.200 RESID 49 (E): N 122.478 122.478 126.419 -3.941 RESID 49 (E): HA 3.718 3.718 4.046 -0.328 RESID 49 (E): C 177.607 177.607 177.189 0.418 RESID 49 (E): CA 60.496 60.496 58.672 1.824 RESID 49 (E): CB 29.391 29.391 29.794 -0.403 RESID 49 (E): H 8.524 8.524 8.991 -0.467 RESID 50 (E): N 118.424 118.424 118.345 0.079 RESID 50 (E): HA 4.035 4.035 3.984 0.051 RESID 50 (E): C 178.942 178.942 178.528 0.414 RESID 50 (E): CA 59.341 59.341 58.909 0.432 RESID 50 (E): CB 28.492 28.492 28.607 -0.115 RESID 50 (E): H 9.192 9.192 8.776 0.416 RESID 51 (F): N 117.631 117.631 117.833 -0.202 RESID 51 (F): HA 4.345 4.345 4.568 -0.223 RESID 51 (F): C 179.013 179.013 178.163 0.850 RESID 51 (F): CA 59.916 59.916 60.988 -1.072 RESID 51 (F): CB 38.425 38.425 38.899 -0.474 RESID 51 (F): H 7.350 7.350 7.551 -0.201 RESID 52 (I): N 123.512 123.512 119.360 4.152 RESID 52 (I): HA 3.260 3.260 3.700 -0.440 RESID 52 (I): C 177.036 177.036 177.755 -0.719 RESID 52 (I): CA 65.356 65.356 64.725 0.631 RESID 52 (I): CB 38.172 38.172 37.472 0.700 RESID 52 (I): H 7.625 7.625 7.866 -0.241 RESID 53 (D): N 120.257 120.257 119.861 0.396 RESID 53 (D): HA 4.302 4.302 4.376 -0.074 RESID 53 (D): C 179.243 179.243 178.413 0.830 RESID 53 (D): CA 57.343 57.343 57.876 -0.533 RESID 53 (D): CB 40.085 40.085 41.005 -0.920 RESID 53 (D): H 8.144 8.144 8.120 0.024 RESID 54 (E): N 119.707 119.707 119.404 0.303 RESID 54 (E): HA 3.944 3.944 4.053 -0.109 RESID 54 (E): C 178.652 178.652 178.681 -0.029 RESID 54 (E): CA 59.071 59.071 58.681 0.390 RESID 54 (E): CB 29.765 29.765 29.280 0.485 RESID 54 (E): H 7.875 7.875 7.900 -0.025 RESID 55 (F): N 120.573 120.573 122.029 -1.456 RESID 55 (F): HA 4.138 4.138 4.276 -0.138 RESID 55 (F): C 177.460 177.460 176.962 0.498 RESID 55 (F): CA 61.425 61.425 60.602 0.823 RESID 55 (F): CB 39.347 39.347 39.495 -0.148 RESID 55 (F): H 7.784 7.784 8.228 -0.444 RESID 56 (N): N 117.284 117.284 117.940 -0.656 RESID 56 (N): HA 4.349 4.349 4.313 0.036 RESID 56 (N): C 177.227 177.227 177.657 -0.430 RESID 56 (N): CA 54.592 54.592 55.544 -0.952 RESID 56 (N): CB 37.947 37.947 38.415 -0.468 RESID 56 (N): H 8.563 8.563 8.174 0.389 RESID 57 (G): N 107.640 107.640 107.570 0.070 RESID 57 (G): C 174.906 174.906 175.295 -0.389 RESID 57 (G): CA 46.079 46.079 46.842 -0.763 RESID 57 (G): H 7.890 7.890 7.758 0.132 RESID 58 (L): N 120.735 120.735 118.389 2.346 RESID 58 (L): HA 4.110 4.110 4.472 -0.362 RESID 58 (L): C 177.607 177.607 178.315 -0.708 RESID 58 (L): CA 55.836 55.836 57.041 -1.205 RESID 58 (L): CB 42.340 42.340 41.580 0.760 RESID 58 (L): H 7.528 7.528 7.504 0.024 RESID 59 (H): N 118.359 118.359 118.929 -0.570 RESID 59 (H): HA 4.417 4.417 4.325 0.092 RESID 59 (H): C 175.499 175.499 175.227 0.272 RESID 59 (H): CA 56.604 56.604 57.782 -1.178 RESID 59 (H): CB 30.480 30.480 30.552 -0.072 RESID 59 (H): H 7.875 7.875 7.901 -0.026 RESID 60 (M): N 120.255 120.255 119.618 0.637 RESID 60 (M): HA 4.365 4.365 4.505 -0.140 RESID 60 (M): CA 55.643 55.643 54.819 0.824 RESID 60 (M): CB 32.684 32.684 33.058 -0.374 RESID 60 (M): H 7.884 7.884 7.683 0.201 RESID 62 (K): HA 4.301 4.301 4.441 -0.140 RESID 62 (K): C 176.168 176.168 175.899 0.269 RESID 62 (K): CA 56.312 56.312 55.562 0.750 RESID 62 (K): CB 32.975 32.975 33.688 -0.713 RESID 63 (D): N 121.259 121.259 124.966 -3.707 RESID 63 (D): HA 4.540 4.540 4.625 -0.085 RESID 63 (D): C 175.024 175.024 176.678 -1.654 RESID 63 (D): CA 54.569 54.569 53.941 0.628 RESID 63 (D): CB 41.120 41.120 41.943 -0.823 RESID 63 (D): H 8.263 8.263 8.382 -0.119 N HA C CA CB H RESID 4 (G): ----- ----- 0.780 0.852 ----- ----- RESID 5 (D): 0.771 0.014 -0.946 -0.759 0.023 -0.115 RESID 6 (L): 1.020 -0.160 0.312 1.376 1.841 0.300 RESID 7 (Y): -0.785 0.590 -1.219 -3.337 -0.008 0.758 RESID 8 (E): 5.998 0.273 0.958 -0.085 0.527 1.290 RESID 9 (V): 3.781 -1.492 0.049 2.184 0.054 0.268 RESID 10 (E): -1.739 -0.154 -0.797 -1.214 0.477 0.168 RESID 11 (R): -2.244 -0.859 -1.657 -0.342 0.057 -0.299 RESID 12 (I): 0.329 -0.008 -0.950 -1.512 0.483 -0.378 RESID 13 (V): -5.943 0.151 -0.455 -2.469 0.687 0.151 RESID 14 (D): 3.635 -0.158 -0.284 0.174 0.543 -0.607 RESID 15 (K): 0.474 1.086 -1.144 1.284 2.120 1.124 RESID 16 (R): 4.292 0.380 -1.431 -0.808 0.411 1.033 RESID 17 (K): 2.367 -0.580 0.466 0.338 -0.550 0.128 RESID 18 (N): 0.480 -0.002 ----- -3.303 -0.844 0.256 RESID 19 (K): ----- -0.150 0.021 0.192 0.057 ----- RESID 20 (K): -1.742 0.029 0.108 -0.368 -0.471 -0.376 RESID 21 (G): -0.537 ----- -0.050 0.049 ----- 0.391 RESID 22 (K): 2.071 0.017 -0.937 -1.185 -0.262 -0.156 RESID 23 (W): -2.113 0.161 0.037 -0.036 1.605 -0.456 RESID 24 (E): -2.055 0.039 -0.616 -0.327 -0.081 0.810 RESID 25 (Y): -1.756 0.378 -1.291 0.066 0.250 0.036 RESID 26 (L): 2.130 -0.927 -1.563 -1.538 -2.247 -0.406 RESID 27 (I): 2.883 -0.965 -0.973 0.389 -1.732 -0.255 RESID 28 (R): 1.306 -0.138 -0.815 -2.302 -2.950 -0.839 RESID 29 (W): 9.310 -0.090 -0.297 0.373 0.840 0.579 RESID 30 (K): 0.818 -0.100 0.264 0.049 0.128 0.502 RESID 31 (G): 0.287 ----- -0.160 0.102 ----- -0.149 RESID 32 (Y): -0.918 -0.176 -0.055 1.319 -0.179 0.513 RESID 33 (G): -0.743 ----- ----- -0.741 ----- 0.183 RESID 34 (S): ----- -0.162 -0.030 0.042 0.253 ----- RESID 35 (T): -0.772 -0.039 0.068 -0.307 -0.090 -0.299 RESID 36 (E): -0.828 0.337 -0.986 -1.176 -0.107 0.425 RESID 37 (D): 1.447 0.880 2.560 0.378 0.526 -0.416 RESID 38 (T): -2.756 0.644 -0.545 -0.705 1.473 -0.110 RESID 39 (W): -4.697 -0.202 1.290 0.675 1.312 0.074 RESID 40 (E): 0.156 0.261 ----- -1.556 0.625 1.241 RESID 41 (P): ----- -0.159 0.023 -0.892 -0.050 ----- RESID 42 (E): -5.093 -0.057 -0.740 0.249 0.612 -0.330 RESID 43 (H): -2.081 0.238 0.808 0.244 -0.434 -0.613 RESID 44 (H): 4.829 0.207 0.304 -0.568 -2.322 -0.144 RESID 45 (L): -0.040 0.296 1.137 -2.776 -1.073 0.220 RESID 46 (L): 6.623 -0.239 ----- 2.398 -1.876 0.309 RESID 47 (H): ----- 0.088 1.296 0.073 -1.502 ----- RESID 48 (C): -3.239 0.332 -0.291 -0.809 -0.302 -0.200 RESID 49 (E): -3.941 -0.328 0.418 1.824 -0.403 -0.467 RESID 50 (E): 0.079 0.051 0.414 0.432 -0.115 0.416 RESID 51 (F): -0.202 -0.223 0.850 -1.072 -0.474 -0.201 RESID 52 (I): 4.152 -0.440 -0.719 0.631 0.700 -0.241 RESID 53 (D): 0.396 -0.074 0.830 -0.533 -0.920 0.024 RESID 54 (E): 0.303 -0.109 -0.029 0.390 0.485 -0.025 RESID 55 (F): -1.456 -0.138 0.498 0.823 -0.148 -0.444 RESID 56 (N): -0.656 0.036 -0.430 -0.952 -0.468 0.389 RESID 57 (G): 0.070 ----- -0.389 -0.763 ----- 0.132 RESID 58 (L): 2.346 -0.362 -0.708 -1.205 0.760 0.024 RESID 59 (H): -0.570 0.092 0.272 -1.178 -0.072 -0.026 RESID 60 (M): 0.637 -0.140 ----- 0.824 -0.374 0.201 RESID 62 (K): ----- -0.140 0.269 0.750 -0.713 ----- RESID 63 (D): -3.707 -0.085 -1.654 0.628 -0.823 -0.119 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 53 Average Difference: -0.234 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 65 Average Difference: 0.023 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 54 Average Difference: 0.151 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 60 Average Difference: 0.249 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 55 Average Difference: 0.089 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 53 Average Difference: -0.081 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.105 0.152 RESID 2 (A): CA 52.527 52.527 54.667 -2.140 RESID 2 (A): CB 19.363 19.363 17.219 2.144 RESID 4 (G): C 173.756 173.756 174.755 -0.999 RESID 4 (G): CA 45.291 45.291 46.172 -0.881 RESID 5 (D): N 120.203 120.203 125.169 -4.966 RESID 5 (D): HA 4.451 4.451 4.189 0.262 RESID 5 (D): C 175.671 175.671 177.066 -1.395 RESID 5 (D): CA 54.422 54.422 56.356 -1.934 RESID 5 (D): CB 41.179 41.179 40.742 0.437 RESID 5 (D): H 8.028 8.028 8.143 -0.115 RESID 6 (L): N 121.200 121.200 120.589 0.611 RESID 6 (L): HA 4.135 4.135 4.409 -0.274 RESID 6 (L): C 176.638 176.638 176.708 -0.070 RESID 6 (L): CA 55.097 55.097 53.491 1.606 RESID 6 (L): CB 42.364 42.364 39.705 2.659 RESID 6 (L): H 7.873 7.873 7.234 0.639 RESID 7 (Y): N 121.938 121.938 121.185 0.753 RESID 7 (Y): HA 4.631 4.631 4.049 0.582 RESID 7 (Y): C 175.047 175.047 176.540 -1.493 RESID 7 (Y): CA 57.261 57.261 60.642 -3.381 RESID 7 (Y): CB 38.921 38.921 38.746 0.175 RESID 7 (Y): H 8.011 8.011 7.143 0.868 RESID 8 (E): N 122.393 122.393 117.403 4.990 RESID 8 (E): HA 4.769 4.769 4.552 0.217 RESID 8 (E): C 175.583 175.583 174.823 0.760 RESID 8 (E): CA 54.988 54.988 55.623 -0.635 RESID 8 (E): CB 32.551 32.551 30.611 1.940 RESID 8 (E): H 9.047 9.047 8.251 0.796 RESID 9 (V): N 126.546 126.546 120.704 5.842 RESID 9 (V): HA 3.092 3.092 4.179 -1.087 RESID 9 (V): C 175.170 175.170 175.379 -0.209 RESID 9 (V): CA 64.309 64.309 62.839 1.470 RESID 9 (V): CB 32.983 32.983 32.622 0.361 RESID 9 (V): H 8.677 8.677 8.260 0.417 RESID 10 (E): N 126.674 126.674 128.391 -1.717 RESID 10 (E): HA 4.234 4.234 4.424 -0.190 RESID 10 (E): C 175.505 175.505 176.380 -0.875 RESID 10 (E): CA 57.459 57.459 58.358 -0.899 RESID 10 (E): CB 31.296 31.296 30.794 0.502 RESID 10 (E): H 9.120 9.120 8.805 0.315 RESID 11 (R): N 111.321 111.321 114.636 -3.315 RESID 11 (R): HA 4.115 4.115 4.885 -0.770 RESID 11 (R): C 172.330 172.330 174.229 -1.899 RESID 11 (R): CA 54.723 54.723 54.923 -0.200 RESID 11 (R): CB 32.309 32.309 32.704 -0.395 RESID 11 (R): H 7.476 7.476 7.720 -0.244 RESID 12 (I): N 120.610 120.610 121.253 -0.643 RESID 12 (I): HA 4.085 4.085 4.132 -0.047 RESID 12 (I): C 175.353 175.353 176.360 -1.007 RESID 12 (I): CA 60.515 60.515 62.453 -1.938 RESID 12 (I): CB 38.338 38.338 37.588 0.750 RESID 12 (I): H 8.295 8.295 8.900 -0.605 RESID 13 (V): N 122.026 122.026 128.683 -6.657 RESID 13 (V): HA 4.047 4.047 3.889 0.158 RESID 13 (V): C 175.311 175.311 175.925 -0.614 RESID 13 (V): CA 62.460 62.460 64.867 -2.407 RESID 13 (V): CB 33.344 33.344 32.610 0.734 RESID 13 (V): H 8.939 8.939 8.852 0.087 RESID 14 (D): N 117.407 117.407 114.722 2.685 RESID 14 (D): HA 4.776 4.776 4.955 -0.179 RESID 14 (D): C 173.374 173.374 173.509 -0.135 RESID 14 (D): CA 53.034 53.034 52.946 0.088 RESID 14 (D): CB 43.749 43.749 43.199 0.550 RESID 14 (D): H 7.236 7.236 7.901 -0.665 RESID 15 (K): N 118.628 118.628 118.670 -0.042 RESID 15 (K): HA 5.517 5.517 4.702 0.815 RESID 15 (K): C 173.885 173.885 174.346 -0.461 RESID 15 (K): CA 55.716 55.716 54.696 1.020 RESID 15 (K): CB 37.575 37.575 35.624 1.951 RESID 15 (K): H 9.430 9.430 8.194 1.236 RESID 16 (R): N 120.175 120.175 117.670 2.505 RESID 16 (R): HA 4.872 4.872 4.462 0.410 RESID 16 (R): C 172.365 172.365 173.595 -1.230 RESID 16 (R): CA 54.680 54.680 54.828 -0.148 RESID 16 (R): CB 32.460 32.460 31.837 0.623 RESID 16 (R): H 9.326 9.326 8.794 0.532 RESID 17 (K): N 122.374 122.374 120.704 1.670 RESID 17 (K): HA 4.306 4.306 4.747 -0.441 RESID 17 (K): C 176.978 176.978 176.595 0.383 RESID 17 (K): CA 54.557 54.557 54.476 0.081 RESID 17 (K): CB 33.310 33.310 32.723 0.587 RESID 17 (K): H 8.480 8.480 8.328 0.152 RESID 18 (N): N 123.092 123.092 124.961 -1.869 RESID 18 (N): HA 4.482 4.482 4.451 0.031 RESID 18 (N): CA 50.611 50.611 54.183 -3.572 RESID 18 (N): CB 39.055 39.055 40.226 -1.171 RESID 18 (N): H 8.736 8.736 8.414 0.322 RESID 19 (K): HA 3.939 3.939 4.059 -0.120 RESID 19 (K): C 177.548 177.548 177.703 -0.155 RESID 19 (K): CA 58.543 58.543 58.444 0.099 RESID 19 (K): CB 31.933 31.933 31.991 -0.059 RESID 20 (K): N 117.362 117.362 117.781 -0.419 RESID 20 (K): HA 4.262 4.262 4.312 -0.050 RESID 20 (K): C 176.514 176.514 176.519 -0.005 RESID 20 (K): CA 55.489 55.489 55.719 -0.230 RESID 20 (K): CB 32.105 32.105 32.261 -0.156 RESID 20 (K): H 7.491 7.491 8.013 -0.522 RESID 21 (G): N 107.275 107.275 109.087 -1.812 RESID 21 (G): C 173.503 173.503 174.352 -0.849 RESID 21 (G): CA 45.413 45.413 45.810 -0.397 RESID 21 (G): H 7.966 7.966 8.017 -0.051 RESID 22 (K): N 119.753 119.753 119.482 0.271 RESID 22 (K): HA 4.380 4.380 4.552 -0.172 RESID 22 (K): C 175.319 175.319 176.470 -1.151 RESID 22 (K): CA 53.197 53.197 54.542 -1.345 RESID 22 (K): CB 33.531 33.531 33.685 -0.154 RESID 22 (K): H 7.457 7.457 7.284 0.173 RESID 23 (W): N 120.227 120.227 122.799 -2.572 RESID 23 (W): HA 4.837 4.837 4.564 0.273 RESID 23 (W): C 176.246 176.246 175.988 0.258 RESID 23 (W): CA 57.338 57.338 58.339 -1.001 RESID 23 (W): CB 31.142 31.142 29.459 1.683 RESID 23 (W): H 8.564 8.564 8.973 -0.409 RESID 24 (E): N 120.044 120.044 124.000 -3.956 RESID 24 (E): HA 4.921 4.921 5.165 -0.244 RESID 24 (E): C 174.505 174.505 174.400 0.105 RESID 24 (E): CA 54.223 54.223 55.366 -1.143 RESID 24 (E): CB 33.711 33.711 34.319 -0.608 RESID 24 (E): H 9.257 9.257 8.595 0.662 RESID 25 (Y): N 118.993 118.993 124.144 -5.151 RESID 25 (Y): HA 5.017 5.017 4.752 0.265 RESID 25 (Y): C 173.068 173.068 174.476 -1.408 RESID 25 (Y): CA 57.173 57.173 56.708 0.465 RESID 25 (Y): CB 41.873 41.873 40.891 0.982 RESID 25 (Y): H 9.119 9.119 9.588 -0.469 RESID 26 (L): N 128.028 128.028 126.142 1.886 RESID 26 (L): HA 3.632 3.632 4.888 -1.256 RESID 26 (L): C 173.813 173.813 175.588 -1.775 RESID 26 (L): CA 53.371 53.371 55.040 -1.669 RESID 26 (L): CB 39.946 39.946 42.256 -2.310 RESID 26 (L): H 7.788 7.788 8.214 -0.426 RESID 27 (I): N 130.050 130.050 126.969 3.081 RESID 27 (I): HA 3.604 3.604 4.761 -1.157 RESID 27 (I): C 173.398 173.398 174.431 -1.033 RESID 27 (I): CA 58.760 58.760 58.421 0.339 RESID 27 (I): CB 38.186 38.186 40.181 -1.995 RESID 27 (I): H 8.752 8.752 9.214 -0.462 RESID 28 (R): N 123.071 123.071 120.724 2.347 RESID 28 (R): HA 4.474 4.474 5.076 -0.602 RESID 28 (R): C 174.476 174.476 175.387 -0.911 RESID 28 (R): CA 52.104 52.104 53.646 -1.542 RESID 28 (R): CB 29.007 29.007 33.017 -4.011 RESID 28 (R): H 7.453 7.453 8.505 -1.052 RESID 29 (W): N 132.787 132.787 123.163 9.624 RESID 29 (W): HA 4.731 4.731 5.148 -0.417 RESID 29 (W): C 176.623 176.623 174.787 1.836 RESID 29 (W): CA 55.653 55.653 54.141 1.512 RESID 29 (W): CB 31.065 31.065 30.819 0.246 RESID 29 (W): H 9.197 9.197 8.061 1.136 RESID 30 (K): N 122.843 122.843 122.925 -0.082 RESID 30 (K): HA 4.212 4.212 4.312 -0.100 RESID 30 (K): C 177.688 177.688 177.665 0.023 RESID 30 (K): CA 58.203 58.203 57.564 0.639 RESID 30 (K): CB 33.152 33.152 33.111 0.041 RESID 30 (K): H 9.134 9.134 8.706 0.428 RESID 31 (G): N 113.057 113.057 113.911 -0.854 RESID 31 (G): C 173.562 173.562 174.565 -1.003 RESID 31 (G): CA 44.973 44.973 45.346 -0.373 RESID 31 (G): H 8.646 8.646 9.090 -0.444 RESID 32 (Y): N 119.993 119.993 121.492 -1.499 RESID 32 (Y): HA 4.620 4.620 4.748 -0.128 RESID 32 (Y): C 175.254 175.254 176.831 -1.577 RESID 32 (Y): CA 57.742 57.742 58.921 -1.179 RESID 32 (Y): CB 40.377 40.377 40.159 0.218 RESID 32 (Y): H 8.119 8.119 7.768 0.351 RESID 33 (G): N 106.930 106.930 106.352 0.578 RESID 33 (G): CA 44.052 44.052 45.270 -1.218 RESID 33 (G): H 8.510 8.510 7.829 0.681 RESID 34 (S): HA 4.437 4.437 4.374 0.063 RESID 34 (S): C 176.594 176.594 176.276 0.318 RESID 34 (S): CA 60.033 60.033 60.566 -0.533 RESID 34 (S): CB 63.310 63.310 63.217 0.093 RESID 35 (T): N 113.722 113.722 114.146 -0.424 RESID 35 (T): HA 4.117 4.117 4.143 -0.026 RESID 35 (T): C 175.474 175.474 175.557 -0.083 RESID 35 (T): CA 63.751 63.751 64.328 -0.577 RESID 35 (T): CB 68.542 68.542 68.957 -0.415 RESID 35 (T): H 7.788 7.788 8.274 -0.486 RESID 36 (E): N 120.073 120.073 120.722 -0.649 RESID 36 (E): HA 4.386 4.386 4.024 0.362 RESID 36 (E): C 175.013 175.013 176.015 -1.002 RESID 36 (E): CA 55.865 55.865 57.255 -1.390 RESID 36 (E): CB 29.794 29.794 29.715 0.079 RESID 36 (E): H 7.825 7.825 7.464 0.361 RESID 37 (D): N 121.647 121.647 119.942 1.705 RESID 37 (D): HA 5.075 5.075 4.410 0.665 RESID 37 (D): C 178.071 178.071 175.982 2.089 RESID 37 (D): CA 55.606 55.606 55.383 0.223 RESID 37 (D): CB 39.712 39.712 39.716 -0.004 RESID 37 (D): H 7.386 7.386 7.886 -0.500 RESID 38 (T): N 111.963 111.963 115.030 -3.067 RESID 38 (T): HA 4.675 4.675 4.212 0.463 RESID 38 (T): C 173.399 173.399 173.432 -0.033 RESID 38 (T): CA 59.483 59.483 60.364 -0.881 RESID 38 (T): CB 71.810 71.810 70.441 1.369 RESID 38 (T): H 7.821 7.821 8.305 -0.484 RESID 39 (W): N 123.340 123.340 125.404 -2.064 RESID 39 (W): HA 4.835 4.835 5.340 -0.505 RESID 39 (W): C 177.090 177.090 175.046 2.044 RESID 39 (W): CA 56.443 56.443 54.355 2.088 RESID 39 (W): CB 29.574 29.574 29.114 0.459 RESID 39 (W): H 8.546 8.546 7.718 0.828 RESID 40 (E): N 124.822 124.822 123.864 0.958 RESID 40 (E): HA 5.196 5.196 4.889 0.307 RESID 40 (E): CA 51.859 51.859 53.032 -1.173 RESID 40 (E): CB 31.934 31.934 31.116 0.818 RESID 40 (E): H 9.710 9.710 8.590 1.120 RESID 41 (P): HA 4.783 4.783 4.888 -0.105 RESID 41 (P): C 178.201 178.201 178.382 -0.181 RESID 41 (P): CA 62.030 62.030 62.661 -0.631 RESID 41 (P): CB 32.833 32.833 33.082 -0.249 RESID 42 (E): N 118.959 118.959 121.038 -2.079 RESID 42 (E): HA 3.984 3.984 3.887 0.097 RESID 42 (E): C 177.841 177.841 178.513 -0.672 RESID 42 (E): CA 60.156 60.156 59.774 0.382 RESID 42 (E): CB 30.554 30.554 29.762 0.792 RESID 42 (E): H 8.531 8.531 8.532 -0.001 RESID 43 (H): N 113.679 113.679 115.957 -2.278 RESID 43 (H): HA 4.592 4.592 4.256 0.336 RESID 43 (H): C 176.547 176.547 174.908 1.639 RESID 43 (H): CA 58.187 58.187 57.995 0.192 RESID 43 (H): CB 29.362 29.362 29.359 0.003 RESID 43 (H): H 7.998 7.998 8.522 -0.524 RESID 44 (H): N 119.428 119.428 114.361 5.067 RESID 44 (H): HA 4.886 4.886 4.603 0.283 RESID 44 (H): C 175.566 175.566 175.123 0.443 RESID 44 (H): CA 55.392 55.392 54.326 1.066 RESID 44 (H): CB 30.049 30.049 31.587 -1.538 RESID 44 (H): H 7.755 7.755 7.591 0.164 RESID 45 (L): N 119.789 119.789 118.761 1.028 RESID 45 (L): HA 4.580 4.580 4.273 0.307 RESID 45 (L): C 176.926 176.926 175.738 1.188 RESID 45 (L): CA 53.930 53.930 56.645 -2.716 RESID 45 (L): CB 42.010 42.010 43.321 -1.311 RESID 45 (L): H 7.601 7.601 7.298 0.303 RESID 46 (L): N 121.462 121.462 114.127 7.335 RESID 46 (L): HA 4.100 4.100 4.287 -0.187 RESID 46 (L): CA 56.925 56.925 54.326 2.599 RESID 46 (L): CB 41.703 41.703 43.627 -1.925 RESID 46 (L): H 7.696 7.696 7.407 0.289 RESID 47 (H): HA 4.742 4.742 4.684 0.058 RESID 47 (H): C 175.940 175.940 175.028 0.912 RESID 47 (H): CA 56.483 56.483 56.326 0.157 RESID 47 (H): CB 29.209 29.209 30.932 -1.723 RESID 48 (C): N 118.214 118.214 122.086 -3.872 RESID 48 (C): HA 4.902 4.902 4.566 0.336 RESID 48 (C): C 174.988 174.988 175.913 -0.925 RESID 48 (C): CA 57.439 57.439 58.704 -1.265 RESID 48 (C): CB 28.038 28.038 26.242 1.796 RESID 48 (C): H 7.823 7.823 8.320 -0.497 RESID 49 (E): N 122.478 122.478 126.738 -4.260 RESID 49 (E): HA 3.718 3.718 4.039 -0.321 RESID 49 (E): C 177.607 177.607 177.387 0.220 RESID 49 (E): CA 60.496 60.496 59.209 1.287 RESID 49 (E): CB 29.391 29.391 29.868 -0.477 RESID 49 (E): H 8.524 8.524 8.955 -0.431 RESID 50 (E): N 118.424 118.424 118.390 0.034 RESID 50 (E): HA 4.035 4.035 4.077 -0.042 RESID 50 (E): C 178.942 178.942 178.744 0.198 RESID 50 (E): CA 59.341 59.341 58.994 0.347 RESID 50 (E): CB 28.492 28.492 28.763 -0.271 RESID 50 (E): H 9.192 9.192 8.848 0.344 RESID 51 (F): N 117.631 117.631 118.508 -0.877 RESID 51 (F): HA 4.345 4.345 4.305 0.040 RESID 51 (F): C 179.013 179.013 177.908 1.105 RESID 51 (F): CA 59.916 59.916 61.381 -1.465 RESID 51 (F): CB 38.425 38.425 38.828 -0.403 RESID 51 (F): H 7.350 7.350 7.633 -0.283 RESID 52 (I): N 123.512 123.512 119.704 3.808 RESID 52 (I): HA 3.260 3.260 3.801 -0.541 RESID 52 (I): C 177.036 177.036 177.808 -0.772 RESID 52 (I): CA 65.356 65.356 64.891 0.465 RESID 52 (I): CB 38.172 38.172 37.491 0.681 RESID 52 (I): H 7.625 7.625 7.704 -0.079 RESID 53 (D): N 120.257 120.257 119.854 0.403 RESID 53 (D): HA 4.302 4.302 4.370 -0.068 RESID 53 (D): C 179.243 179.243 178.502 0.741 RESID 53 (D): CA 57.343 57.343 57.727 -0.384 RESID 53 (D): CB 40.085 40.085 40.963 -0.878 RESID 53 (D): H 8.144 8.144 8.097 0.047 RESID 54 (E): N 119.707 119.707 119.943 -0.236 RESID 54 (E): HA 3.944 3.944 4.047 -0.103 RESID 54 (E): C 178.652 178.652 178.612 0.040 RESID 54 (E): CA 59.071 59.071 59.034 0.037 RESID 54 (E): CB 29.765 29.765 29.628 0.137 RESID 54 (E): H 7.875 7.875 7.862 0.013 RESID 55 (F): N 120.573 120.573 120.841 -0.268 RESID 55 (F): HA 4.138 4.138 4.273 -0.135 RESID 55 (F): C 177.460 177.460 177.139 0.321 RESID 55 (F): CA 61.425 61.425 60.868 0.557 RESID 55 (F): CB 39.347 39.347 39.064 0.283 RESID 55 (F): H 7.784 7.784 8.354 -0.570 RESID 56 (N): N 117.284 117.284 117.891 -0.607 RESID 56 (N): HA 4.349 4.349 4.181 0.168 RESID 56 (N): C 177.227 177.227 177.672 -0.445 RESID 56 (N): CA 54.592 54.592 55.459 -0.867 RESID 56 (N): CB 37.947 37.947 38.163 -0.216 RESID 56 (N): H 8.563 8.563 7.996 0.567 RESID 57 (G): N 107.640 107.640 107.755 -0.115 RESID 57 (G): C 174.906 174.906 175.691 -0.785 RESID 57 (G): CA 46.079 46.079 47.182 -1.103 RESID 57 (G): H 7.890 7.890 7.722 0.168 RESID 58 (L): N 120.735 120.735 115.937 4.798 RESID 58 (L): HA 4.110 4.110 4.329 -0.219 RESID 58 (L): C 177.607 177.607 177.792 -0.185 RESID 58 (L): CA 55.836 55.836 56.661 -0.825 RESID 58 (L): CB 42.340 42.340 41.419 0.921 RESID 58 (L): H 7.528 7.528 7.629 -0.101 RESID 59 (H): N 118.359 118.359 116.286 2.073 RESID 59 (H): HA 4.417 4.417 4.499 -0.082 RESID 59 (H): C 175.499 175.499 174.859 0.640 RESID 59 (H): CA 56.604 56.604 56.913 -0.309 RESID 59 (H): CB 30.480 30.480 31.984 -1.504 RESID 59 (H): H 7.875 7.875 8.161 -0.286 RESID 60 (M): N 120.255 120.255 117.061 3.194 RESID 60 (M): HA 4.365 4.365 4.620 -0.255 RESID 60 (M): CA 55.643 55.643 55.308 0.335 RESID 60 (M): CB 32.684 32.684 34.782 -2.098 RESID 60 (M): H 7.884 7.884 7.594 0.290 RESID 62 (K): HA 4.301 4.301 4.382 -0.081 RESID 62 (K): C 176.168 176.168 176.429 -0.261 RESID 62 (K): CA 56.312 56.312 55.862 0.450 RESID 62 (K): CB 32.975 32.975 32.410 0.565 RESID 63 (D): N 121.259 121.259 126.059 -4.800 RESID 63 (D): HA 4.540 4.540 4.682 -0.142 RESID 63 (D): C 175.024 175.024 175.840 -0.816 RESID 63 (D): CA 54.569 54.569 54.172 0.397 RESID 63 (D): CB 41.120 41.120 41.145 -0.025 RESID 63 (D): H 8.263 8.263 8.416 -0.153 N HA C CA CB H RESID 4 (G): ----- ----- -0.999 -0.881 ----- ----- RESID 5 (D): -4.966 0.262 -1.395 -1.934 0.437 -0.115 RESID 6 (L): 0.611 -0.274 -0.070 1.606 2.659 0.639 RESID 7 (Y): 0.753 0.582 -1.493 -3.381 0.175 0.868 RESID 8 (E): 4.990 0.217 0.760 -0.635 1.940 0.796 RESID 9 (V): 5.842 -1.087 -0.209 1.470 0.361 0.417 RESID 10 (E): -1.717 -0.190 -0.875 -0.899 0.502 0.315 RESID 11 (R): -3.315 -0.770 -1.899 -0.200 -0.395 -0.244 RESID 12 (I): -0.643 -0.047 -1.007 -1.938 0.750 -0.605 RESID 13 (V): -6.657 0.158 -0.614 -2.407 0.734 0.087 RESID 14 (D): 2.685 -0.179 -0.135 0.088 0.550 -0.665 RESID 15 (K): -0.042 0.815 -0.461 1.020 1.951 1.236 RESID 16 (R): 2.505 0.410 -1.230 -0.148 0.623 0.532 RESID 17 (K): 1.670 -0.441 0.383 0.081 0.587 0.152 RESID 18 (N): -1.869 0.031 ----- -3.572 -1.171 0.322 RESID 19 (K): ----- -0.120 -0.155 0.099 -0.059 ----- RESID 20 (K): -0.419 -0.050 -0.005 -0.230 -0.156 -0.522 RESID 21 (G): -1.812 ----- -0.849 -0.397 ----- -0.051 RESID 22 (K): 0.271 -0.172 -1.151 -1.345 -0.154 0.173 RESID 23 (W): -2.572 0.273 0.258 -1.001 1.683 -0.409 RESID 24 (E): -3.956 -0.244 0.105 -1.143 -0.608 0.662 RESID 25 (Y): -5.151 0.265 -1.408 0.465 0.982 -0.469 RESID 26 (L): 1.886 -1.256 -1.775 -1.669 -2.310 -0.426 RESID 27 (I): 3.081 -1.157 -1.033 0.339 -1.995 -0.462 RESID 28 (R): 2.347 -0.602 -0.911 -1.542 -4.011 -1.052 RESID 29 (W): 9.624 -0.417 1.836 1.512 0.246 1.136 RESID 30 (K): -0.082 -0.100 0.023 0.639 0.041 0.428 RESID 31 (G): -0.854 ----- -1.003 -0.373 ----- -0.444 RESID 32 (Y): -1.499 -0.128 -1.577 -1.179 0.218 0.351 RESID 33 (G): 0.578 ----- ----- -1.218 ----- 0.681 RESID 34 (S): ----- 0.063 0.318 -0.533 0.093 ----- RESID 35 (T): -0.424 -0.026 -0.083 -0.577 -0.415 -0.486 RESID 36 (E): -0.649 0.362 -1.002 -1.390 0.079 0.361 RESID 37 (D): 1.705 0.665 2.089 0.223 -0.004 -0.500 RESID 38 (T): -3.067 0.463 -0.033 -0.881 1.369 -0.484 RESID 39 (W): -2.064 -0.505 2.044 2.088 0.459 0.828 RESID 40 (E): 0.958 0.307 ----- -1.173 0.818 1.120 RESID 41 (P): ----- -0.105 -0.181 -0.631 -0.249 ----- RESID 42 (E): -2.079 0.097 -0.672 0.382 0.792 -0.001 RESID 43 (H): -2.278 0.336 1.639 0.192 0.003 -0.524 RESID 44 (H): 5.067 0.283 0.443 1.066 -1.538 0.164 RESID 45 (L): 1.028 0.307 1.188 -2.716 -1.311 0.303 RESID 46 (L): 7.335 -0.187 ----- 2.599 -1.925 0.289 RESID 47 (H): ----- 0.058 0.912 0.157 -1.723 ----- RESID 48 (C): -3.872 0.336 -0.925 -1.265 1.796 -0.497 RESID 49 (E): -4.260 -0.321 0.220 1.287 -0.477 -0.431 RESID 50 (E): 0.034 -0.042 0.198 0.347 -0.271 0.344 RESID 51 (F): -0.877 0.040 1.105 -1.465 -0.403 -0.283 RESID 52 (I): 3.808 -0.541 -0.772 0.465 0.681 -0.079 RESID 53 (D): 0.403 -0.068 0.741 -0.384 -0.878 0.047 RESID 54 (E): -0.236 -0.103 0.040 0.037 0.137 0.013 RESID 55 (F): -0.268 -0.135 0.321 0.557 0.283 -0.570 RESID 56 (N): -0.607 0.168 -0.445 -0.867 -0.216 0.567 RESID 57 (G): -0.115 ----- -0.785 -1.103 ----- 0.168 RESID 58 (L): 4.798 -0.219 -0.185 -0.825 0.921 -0.101 RESID 59 (H): 2.073 -0.082 0.640 -0.309 -1.504 -0.286 RESID 60 (M): 3.194 -0.255 ----- 0.335 -2.098 0.290 RESID 62 (K): ----- -0.081 -0.261 0.450 0.565 ----- RESID 63 (D): -4.800 -0.142 -0.816 0.397 -0.025 -0.153 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 53 Average Difference: -0.115 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 65 Average Difference: 0.017 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 54 Average Difference: 0.207 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 60 Average Difference: 0.407 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 55 Average Difference: -0.012 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 53 Average Difference: -0.065 +/- 0.525 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.806 -0.549 RESID 2 (A): CA 52.527 52.527 52.006 0.521 RESID 2 (A): CB 19.363 19.363 20.639 -1.276 RESID 4 (G): C 173.756 173.756 173.622 0.134 RESID 4 (G): CA 45.291 45.291 44.808 0.483 RESID 5 (D): N 120.203 120.203 125.075 -4.872 RESID 5 (D): HA 4.451 4.451 4.879 -0.428 RESID 5 (D): C 175.671 175.671 175.306 0.365 RESID 5 (D): CA 54.422 54.422 54.170 0.252 RESID 5 (D): CB 41.179 41.179 40.070 1.109 RESID 5 (D): H 8.028 8.028 8.544 -0.516 RESID 6 (L): N 121.200 121.200 121.663 -0.463 RESID 6 (L): HA 4.135 4.135 4.115 0.020 RESID 6 (L): C 176.638 176.638 175.847 0.791 RESID 6 (L): CA 55.097 55.097 53.983 1.114 RESID 6 (L): CB 42.364 42.364 42.344 0.019 RESID 6 (L): H 7.873 7.873 7.243 0.630 RESID 7 (Y): N 121.938 121.938 120.768 1.170 RESID 7 (Y): HA 4.631 4.631 4.374 0.257 RESID 7 (Y): C 175.047 175.047 176.390 -1.343 RESID 7 (Y): CA 57.261 57.261 60.460 -3.199 RESID 7 (Y): CB 38.921 38.921 39.340 -0.418 RESID 7 (Y): H 8.011 8.011 8.503 -0.492 RESID 8 (E): N 122.393 122.393 117.960 4.433 RESID 8 (E): HA 4.769 4.769 4.471 0.298 RESID 8 (E): C 175.583 175.583 174.654 0.929 RESID 8 (E): CA 54.988 54.988 55.350 -0.362 RESID 8 (E): CB 32.551 32.551 32.339 0.212 RESID 8 (E): H 9.047 9.047 8.465 0.582 RESID 9 (V): N 126.546 126.546 122.656 3.890 RESID 9 (V): HA 3.092 3.092 4.099 -1.007 RESID 9 (V): C 175.170 175.170 175.147 0.023 RESID 9 (V): CA 64.309 64.309 60.697 3.612 RESID 9 (V): CB 32.983 32.983 32.857 0.126 RESID 9 (V): H 8.677 8.677 8.254 0.423 RESID 10 (E): N 126.674 126.674 127.812 -1.138 RESID 10 (E): HA 4.234 4.234 4.374 -0.140 RESID 10 (E): C 175.505 175.505 176.803 -1.298 RESID 10 (E): CA 57.459 57.459 58.655 -1.196 RESID 10 (E): CB 31.296 31.296 31.227 0.069 RESID 10 (E): H 9.120 9.120 8.693 0.427 RESID 11 (R): N 111.321 111.321 112.604 -1.283 RESID 11 (R): HA 4.115 4.115 4.723 -0.608 RESID 11 (R): C 172.330 172.330 174.154 -1.824 RESID 11 (R): CA 54.723 54.723 55.163 -0.440 RESID 11 (R): CB 32.309 32.309 31.503 0.806 RESID 11 (R): H 7.476 7.476 7.823 -0.347 RESID 12 (I): N 120.610 120.610 120.490 0.120 RESID 12 (I): HA 4.085 4.085 4.243 -0.158 RESID 12 (I): C 175.353 175.353 176.629 -1.276 RESID 12 (I): CA 60.515 60.515 62.018 -1.503 RESID 12 (I): CB 38.338 38.338 37.643 0.695 RESID 12 (I): H 8.295 8.295 8.769 -0.474 RESID 13 (V): N 122.026 122.026 127.359 -5.333 RESID 13 (V): HA 4.047 4.047 3.978 0.069 RESID 13 (V): C 175.311 175.311 176.301 -0.990 RESID 13 (V): CA 62.460 62.460 64.393 -1.933 RESID 13 (V): CB 33.344 33.344 32.418 0.926 RESID 13 (V): H 8.939 8.939 8.763 0.176 RESID 14 (D): N 117.407 117.407 114.618 2.789 RESID 14 (D): HA 4.776 4.776 5.114 -0.338 RESID 14 (D): C 173.374 173.374 173.640 -0.266 RESID 14 (D): CA 53.034 53.034 53.315 -0.280 RESID 14 (D): CB 43.749 43.749 43.397 0.352 RESID 14 (D): H 7.236 7.236 7.850 -0.614 RESID 15 (K): N 118.628 118.628 119.045 -0.417 RESID 15 (K): HA 5.517 5.517 4.406 1.111 RESID 15 (K): C 173.885 173.885 174.930 -1.045 RESID 15 (K): CA 55.716 55.716 54.914 0.801 RESID 15 (K): CB 37.575 37.575 34.535 3.040 RESID 15 (K): H 9.430 9.430 8.428 1.002 RESID 16 (R): N 120.175 120.175 118.097 2.078 RESID 16 (R): HA 4.872 4.872 4.529 0.343 RESID 16 (R): C 172.365 172.365 173.882 -1.517 RESID 16 (R): CA 54.680 54.680 54.920 -0.240 RESID 16 (R): CB 32.460 32.460 32.785 -0.325 RESID 16 (R): H 9.326 9.326 8.355 0.971 RESID 17 (K): N 122.374 122.374 120.472 1.902 RESID 17 (K): HA 4.306 4.306 4.680 -0.374 RESID 17 (K): C 176.978 176.978 176.526 0.452 RESID 17 (K): CA 54.557 54.557 54.429 0.128 RESID 17 (K): CB 33.310 33.310 33.554 -0.244 RESID 17 (K): H 8.480 8.480 8.329 0.151 RESID 18 (N): N 123.092 123.092 124.597 -1.505 RESID 18 (N): HA 4.482 4.482 4.557 -0.075 RESID 18 (N): CA 50.611 50.611 54.106 -3.495 RESID 18 (N): CB 39.055 39.055 40.223 -1.168 RESID 18 (N): H 8.736 8.736 8.373 0.363 RESID 19 (K): HA 3.939 3.939 4.030 -0.091 RESID 19 (K): C 177.548 177.548 177.754 -0.206 RESID 19 (K): CA 58.543 58.543 58.531 0.012 RESID 19 (K): CB 31.933 31.933 32.145 -0.212 RESID 20 (K): N 117.362 117.362 118.656 -1.294 RESID 20 (K): HA 4.262 4.262 4.185 0.077 RESID 20 (K): C 176.514 176.514 176.524 -0.010 RESID 20 (K): CA 55.489 55.489 56.277 -0.788 RESID 20 (K): CB 32.105 32.105 33.116 -1.011 RESID 20 (K): H 7.491 7.491 8.123 -0.632 RESID 21 (G): N 107.275 107.275 107.634 -0.359 RESID 21 (G): C 173.503 173.503 173.583 -0.080 RESID 21 (G): CA 45.413 45.413 44.923 0.490 RESID 21 (G): H 7.966 7.966 7.621 0.345 RESID 22 (K): N 119.753 119.753 118.506 1.247 RESID 22 (K): HA 4.380 4.380 4.441 -0.061 RESID 22 (K): C 175.319 175.319 176.227 -0.908 RESID 22 (K): CA 53.197 53.197 54.232 -1.035 RESID 22 (K): CB 33.531 33.531 33.669 -0.138 RESID 22 (K): H 7.457 7.457 7.767 -0.310 RESID 23 (W): N 120.227 120.227 121.505 -1.278 RESID 23 (W): HA 4.837 4.837 4.527 0.310 RESID 23 (W): C 176.246 176.246 176.277 -0.031 RESID 23 (W): CA 57.338 57.338 57.965 -0.627 RESID 23 (W): CB 31.142 31.142 29.010 2.132 RESID 23 (W): H 8.564 8.564 8.733 -0.169 RESID 24 (E): N 120.044 120.044 121.283 -1.239 RESID 24 (E): HA 4.921 4.921 4.842 0.079 RESID 24 (E): C 174.505 174.505 175.230 -0.725 RESID 24 (E): CA 54.223 54.223 55.151 -0.928 RESID 24 (E): CB 33.711 33.711 34.894 -1.183 RESID 24 (E): H 9.257 9.257 8.484 0.773 RESID 25 (Y): N 118.993 118.993 119.419 -0.426 RESID 25 (Y): HA 5.017 5.017 4.719 0.298 RESID 25 (Y): C 173.068 173.068 174.402 -1.334 RESID 25 (Y): CA 57.173 57.173 57.130 0.043 RESID 25 (Y): CB 41.873 41.873 41.881 -0.008 RESID 25 (Y): H 9.119 9.119 9.048 0.071 RESID 26 (L): N 128.028 128.028 124.499 3.529 RESID 26 (L): HA 3.632 3.632 4.620 -0.988 RESID 26 (L): C 173.813 173.813 175.342 -1.529 RESID 26 (L): CA 53.371 53.371 55.411 -2.040 RESID 26 (L): CB 39.946 39.946 42.697 -2.751 RESID 26 (L): H 7.788 7.788 8.360 -0.572 RESID 27 (I): N 130.050 130.050 125.289 4.761 RESID 27 (I): HA 3.604 3.604 4.779 -1.175 RESID 27 (I): C 173.398 173.398 174.963 -1.565 RESID 27 (I): CA 58.760 58.760 58.591 0.169 RESID 27 (I): CB 38.186 38.186 40.305 -2.119 RESID 27 (I): H 8.752 8.752 9.136 -0.384 RESID 28 (R): N 123.071 123.071 124.075 -1.004 RESID 28 (R): HA 4.474 4.474 4.932 -0.458 RESID 28 (R): C 174.476 174.476 175.024 -0.548 RESID 28 (R): CA 52.104 52.104 55.221 -3.117 RESID 28 (R): CB 29.007 29.007 31.974 -2.967 RESID 28 (R): H 7.453 7.453 8.381 -0.928 RESID 29 (W): N 132.787 132.787 122.384 10.403 RESID 29 (W): HA 4.731 4.731 5.070 -0.339 RESID 29 (W): C 176.623 176.623 176.064 0.559 RESID 29 (W): CA 55.653 55.653 54.140 1.513 RESID 29 (W): CB 31.065 31.065 30.411 0.654 RESID 29 (W): H 9.197 9.197 8.964 0.233 RESID 30 (K): N 122.843 122.843 122.686 0.157 RESID 30 (K): HA 4.212 4.212 4.332 -0.120 RESID 30 (K): C 177.688 177.688 177.628 0.060 RESID 30 (K): CA 58.203 58.203 57.049 1.154 RESID 30 (K): CB 33.152 33.152 33.285 -0.133 RESID 30 (K): H 9.134 9.134 8.465 0.669 RESID 31 (G): N 113.057 113.057 112.324 0.733 RESID 31 (G): C 173.562 173.562 174.873 -1.311 RESID 31 (G): CA 44.973 44.973 45.666 -0.693 RESID 31 (G): H 8.646 8.646 8.915 -0.269 RESID 32 (Y): N 119.993 119.993 121.252 -1.259 RESID 32 (Y): HA 4.620 4.620 4.680 -0.060 RESID 32 (Y): C 175.254 175.254 176.162 -0.908 RESID 32 (Y): CA 57.742 57.742 58.812 -1.071 RESID 32 (Y): CB 40.377 40.377 39.877 0.500 RESID 32 (Y): H 8.119 8.119 7.619 0.500 RESID 33 (G): N 106.930 106.930 107.784 -0.854 RESID 33 (G): CA 44.052 44.052 44.735 -0.683 RESID 33 (G): H 8.510 8.510 7.817 0.693 RESID 34 (S): HA 4.437 4.437 4.385 0.052 RESID 34 (S): C 176.594 176.594 176.260 0.334 RESID 34 (S): CA 60.033 60.033 60.535 -0.502 RESID 34 (S): CB 63.310 63.310 62.989 0.321 RESID 35 (T): N 113.722 113.722 116.080 -2.358 RESID 35 (T): HA 4.117 4.117 4.239 -0.122 RESID 35 (T): C 175.474 175.474 175.474 0.000 RESID 35 (T): CA 63.751 63.751 64.004 -0.253 RESID 35 (T): CB 68.542 68.542 68.293 0.249 RESID 35 (T): H 7.788 7.788 8.189 -0.401 RESID 36 (E): N 120.073 120.073 121.479 -1.406 RESID 36 (E): HA 4.386 4.386 4.123 0.263 RESID 36 (E): C 175.013 175.013 176.160 -1.147 RESID 36 (E): CA 55.865 55.865 56.452 -0.587 RESID 36 (E): CB 29.794 29.794 29.913 -0.118 RESID 36 (E): H 7.825 7.825 7.756 0.069 RESID 37 (D): N 121.647 121.647 120.507 1.140 RESID 37 (D): HA 5.075 5.075 4.491 0.584 RESID 37 (D): C 178.071 178.071 176.336 1.735 RESID 37 (D): CA 55.606 55.606 55.295 0.311 RESID 37 (D): CB 39.712 39.712 40.302 -0.590 RESID 37 (D): H 7.386 7.386 7.687 -0.301 RESID 38 (T): N 111.963 111.963 118.232 -6.269 RESID 38 (T): HA 4.675 4.675 4.287 0.388 RESID 38 (T): C 173.399 173.399 173.712 -0.313 RESID 38 (T): CA 59.483 59.483 60.302 -0.819 RESID 38 (T): CB 71.810 71.810 70.905 0.905 RESID 38 (T): H 7.821 7.821 8.851 -1.030 RESID 39 (W): N 123.340 123.340 126.081 -2.741 RESID 39 (W): HA 4.835 4.835 5.120 -0.285 RESID 39 (W): C 177.090 177.090 175.654 1.436 RESID 39 (W): CA 56.443 56.443 54.839 1.604 RESID 39 (W): CB 29.574 29.574 28.255 1.319 RESID 39 (W): H 8.546 8.546 8.059 0.487 RESID 40 (E): N 124.822 124.822 124.113 0.709 RESID 40 (E): HA 5.196 5.196 4.714 0.482 RESID 40 (E): CA 51.859 51.859 53.346 -1.488 RESID 40 (E): CB 31.934 31.934 30.249 1.685 RESID 40 (E): H 9.710 9.710 8.262 1.448 RESID 41 (P): HA 4.783 4.783 4.668 0.115 RESID 41 (P): C 178.201 178.201 178.313 -0.112 RESID 41 (P): CA 62.030 62.030 63.119 -1.089 RESID 41 (P): CB 32.833 32.833 32.599 0.234 RESID 42 (E): N 118.959 118.959 123.551 -4.592 RESID 42 (E): HA 3.984 3.984 4.075 -0.091 RESID 42 (E): C 177.841 177.841 177.967 -0.126 RESID 42 (E): CA 60.156 60.156 60.109 0.047 RESID 42 (E): CB 30.554 30.554 29.954 0.600 RESID 42 (E): H 8.531 8.531 8.654 -0.123 RESID 43 (H): N 113.679 113.679 115.467 -1.788 RESID 43 (H): HA 4.592 4.592 4.422 0.170 RESID 43 (H): C 176.547 176.547 176.474 0.073 RESID 43 (H): CA 58.187 58.187 58.619 -0.432 RESID 43 (H): CB 29.362 29.362 29.874 -0.512 RESID 43 (H): H 7.998 7.998 8.672 -0.674 RESID 44 (H): N 119.428 119.428 114.999 4.429 RESID 44 (H): HA 4.886 4.886 4.493 0.393 RESID 44 (H): C 175.566 175.566 176.726 -1.160 RESID 44 (H): CA 55.392 55.392 56.378 -0.986 RESID 44 (H): CB 30.049 30.049 32.582 -2.533 RESID 44 (H): H 7.755 7.755 7.897 -0.142 RESID 45 (L): N 119.789 119.789 118.733 1.056 RESID 45 (L): HA 4.580 4.580 4.196 0.384 RESID 45 (L): C 176.926 176.926 176.047 0.879 RESID 45 (L): CA 53.930 53.930 57.498 -3.568 RESID 45 (L): CB 42.010 42.010 42.666 -0.656 RESID 45 (L): H 7.601 7.601 7.860 -0.259 RESID 46 (L): N 121.462 121.462 114.307 7.155 RESID 46 (L): HA 4.100 4.100 4.186 -0.086 RESID 46 (L): CA 56.925 56.925 54.310 2.615 RESID 46 (L): CB 41.703 41.703 42.880 -1.177 RESID 46 (L): H 7.696 7.696 7.314 0.382 RESID 47 (H): HA 4.742 4.742 4.414 0.328 RESID 47 (H): C 175.940 175.940 175.396 0.544 RESID 47 (H): CA 56.483 56.483 57.336 -0.853 RESID 47 (H): CB 29.209 29.209 30.129 -0.920 RESID 48 (C): N 118.214 118.214 121.422 -3.208 RESID 48 (C): HA 4.902 4.902 4.438 0.464 RESID 48 (C): C 174.988 174.988 175.616 -0.628 RESID 48 (C): CA 57.439 57.439 59.567 -2.128 RESID 48 (C): CB 28.038 28.038 27.973 0.065 RESID 48 (C): H 7.823 7.823 8.178 -0.355 RESID 49 (E): N 122.478 122.478 127.010 -4.532 RESID 49 (E): HA 3.718 3.718 3.922 -0.204 RESID 49 (E): C 177.607 177.607 177.519 0.088 RESID 49 (E): CA 60.496 60.496 58.793 1.703 RESID 49 (E): CB 29.391 29.391 29.353 0.038 RESID 49 (E): H 8.524 8.524 8.881 -0.357 RESID 50 (E): N 118.424 118.424 118.260 0.164 RESID 50 (E): HA 4.035 4.035 4.040 -0.005 RESID 50 (E): C 178.942 178.942 178.718 0.224 RESID 50 (E): CA 59.341 59.341 59.061 0.280 RESID 50 (E): CB 28.492 28.492 28.710 -0.218 RESID 50 (E): H 9.192 9.192 8.892 0.300 RESID 51 (F): N 117.631 117.631 117.127 0.504 RESID 51 (F): HA 4.345 4.345 4.534 -0.189 RESID 51 (F): C 179.013 179.013 178.252 0.761 RESID 51 (F): CA 59.916 59.916 60.839 -0.923 RESID 51 (F): CB 38.425 38.425 38.556 -0.131 RESID 51 (F): H 7.350 7.350 7.736 -0.386 RESID 52 (I): N 123.512 123.512 119.241 4.271 RESID 52 (I): HA 3.260 3.260 3.629 -0.369 RESID 52 (I): C 177.036 177.036 177.776 -0.740 RESID 52 (I): CA 65.356 65.356 65.028 0.328 RESID 52 (I): CB 38.172 38.172 37.415 0.757 RESID 52 (I): H 7.625 7.625 7.688 -0.063 RESID 53 (D): N 120.257 120.257 120.118 0.139 RESID 53 (D): HA 4.302 4.302 4.344 -0.042 RESID 53 (D): C 179.243 179.243 178.421 0.822 RESID 53 (D): CA 57.343 57.343 57.847 -0.504 RESID 53 (D): CB 40.085 40.085 41.018 -0.933 RESID 53 (D): H 8.144 8.144 8.086 0.058 RESID 54 (E): N 119.707 119.707 119.069 0.638 RESID 54 (E): HA 3.944 3.944 4.041 -0.097 RESID 54 (E): C 178.652 178.652 178.681 -0.029 RESID 54 (E): CA 59.071 59.071 58.617 0.454 RESID 54 (E): CB 29.765 29.765 29.031 0.734 RESID 54 (E): H 7.875 7.875 7.921 -0.046 RESID 55 (F): N 120.573 120.573 122.325 -1.752 RESID 55 (F): HA 4.138 4.138 4.276 -0.138 RESID 55 (F): C 177.460 177.460 176.958 0.502 RESID 55 (F): CA 61.425 61.425 60.581 0.843 RESID 55 (F): CB 39.347 39.347 39.221 0.126 RESID 55 (F): H 7.784 7.784 8.134 -0.350 RESID 56 (N): N 117.284 117.284 116.859 0.425 RESID 56 (N): HA 4.349 4.349 4.141 0.208 RESID 56 (N): C 177.227 177.227 176.888 0.339 RESID 56 (N): CA 54.592 54.592 54.982 -0.390 RESID 56 (N): CB 37.947 37.947 38.498 -0.551 RESID 56 (N): H 8.563 8.563 7.931 0.632 RESID 57 (G): N 107.640 107.640 106.080 1.560 RESID 57 (G): C 174.906 174.906 175.667 -0.761 RESID 57 (G): CA 46.079 46.079 46.354 -0.275 RESID 57 (G): H 7.890 7.890 7.540 0.350 RESID 58 (L): N 120.735 120.735 117.668 3.067 RESID 58 (L): HA 4.110 4.110 4.329 -0.219 RESID 58 (L): C 177.607 177.607 178.173 -0.566 RESID 58 (L): CA 55.836 55.836 57.035 -1.199 RESID 58 (L): CB 42.340 42.340 41.415 0.925 RESID 58 (L): H 7.528 7.528 7.681 -0.153 RESID 59 (H): N 118.359 118.359 118.238 0.121 RESID 59 (H): HA 4.417 4.417 4.420 -0.003 RESID 59 (H): C 175.499 175.499 175.485 0.014 RESID 59 (H): CA 56.604 56.604 58.163 -1.559 RESID 59 (H): CB 30.480 30.480 30.838 -0.358 RESID 59 (H): H 7.875 7.875 7.712 0.163 RESID 60 (M): N 120.255 120.255 115.399 4.856 RESID 60 (M): HA 4.365 4.365 4.161 0.204 RESID 60 (M): CA 55.643 55.643 56.102 -0.459 RESID 60 (M): CB 32.684 32.684 30.734 1.950 RESID 60 (M): H 7.884 7.884 7.640 0.244 RESID 62 (K): HA 4.301 4.301 4.438 -0.137 RESID 62 (K): C 176.168 176.168 175.792 0.376 RESID 62 (K): CA 56.312 56.312 55.303 1.009 RESID 62 (K): CB 32.975 32.975 33.501 -0.526 RESID 63 (D): N 121.259 121.259 123.632 -2.373 RESID 63 (D): HA 4.540 4.540 4.598 -0.058 RESID 63 (D): C 175.024 175.024 176.543 -1.519 RESID 63 (D): CA 54.569 54.569 54.249 0.320 RESID 63 (D): CB 41.120 41.120 40.941 0.179 RESID 63 (D): H 8.263 8.263 8.628 -0.365 N HA C CA CB H RESID 4 (G): ----- ----- 0.134 0.483 ----- ----- RESID 5 (D): -4.872 -0.428 0.365 0.252 1.109 -0.516 RESID 6 (L): -0.463 0.020 0.791 1.114 0.019 0.630 RESID 7 (Y): 1.170 0.257 -1.343 -3.199 -0.418 -0.492 RESID 8 (E): 4.433 0.298 0.929 -0.362 0.212 0.582 RESID 9 (V): 3.890 -1.007 0.023 3.612 0.126 0.423 RESID 10 (E): -1.138 -0.140 -1.298 -1.196 0.069 0.427 RESID 11 (R): -1.283 -0.608 -1.824 -0.440 0.806 -0.347 RESID 12 (I): 0.120 -0.158 -1.276 -1.503 0.695 -0.474 RESID 13 (V): -5.333 0.069 -0.990 -1.933 0.926 0.176 RESID 14 (D): 2.789 -0.338 -0.266 -0.280 0.352 -0.614 RESID 15 (K): -0.417 1.111 -1.045 0.801 3.040 1.002 RESID 16 (R): 2.078 0.343 -1.517 -0.240 -0.325 0.971 RESID 17 (K): 1.902 -0.374 0.452 0.128 -0.244 0.151 RESID 18 (N): -1.505 -0.075 ----- -3.495 -1.168 0.363 RESID 19 (K): ----- -0.091 -0.206 0.012 -0.212 ----- RESID 20 (K): -1.294 0.077 -0.010 -0.788 -1.011 -0.632 RESID 21 (G): -0.359 ----- -0.080 0.490 ----- 0.345 RESID 22 (K): 1.247 -0.061 -0.908 -1.035 -0.138 -0.310 RESID 23 (W): -1.278 0.310 -0.031 -0.627 2.132 -0.169 RESID 24 (E): -1.239 0.079 -0.725 -0.928 -1.183 0.773 RESID 25 (Y): -0.426 0.298 -1.334 0.043 -0.008 0.071 RESID 26 (L): 3.529 -0.988 -1.529 -2.040 -2.751 -0.572 RESID 27 (I): 4.761 -1.175 -1.565 0.169 -2.119 -0.384 RESID 28 (R): -1.004 -0.458 -0.548 -3.117 -2.967 -0.928 RESID 29 (W): 10.403 -0.339 0.559 1.513 0.654 0.233 RESID 30 (K): 0.157 -0.120 0.060 1.154 -0.133 0.669 RESID 31 (G): 0.733 ----- -1.311 -0.693 ----- -0.269 RESID 32 (Y): -1.259 -0.060 -0.908 -1.071 0.500 0.500 RESID 33 (G): -0.854 ----- ----- -0.683 ----- 0.693 RESID 34 (S): ----- 0.052 0.334 -0.502 0.321 ----- RESID 35 (T): -2.358 -0.122 0.000 -0.253 0.249 -0.401 RESID 36 (E): -1.406 0.263 -1.147 -0.587 -0.118 0.069 RESID 37 (D): 1.140 0.584 1.735 0.311 -0.590 -0.301 RESID 38 (T): -6.269 0.388 -0.313 -0.819 0.905 -1.030 RESID 39 (W): -2.741 -0.285 1.436 1.604 1.319 0.487 RESID 40 (E): 0.709 0.482 ----- -1.488 1.685 1.448 RESID 41 (P): ----- 0.115 -0.112 -1.089 0.234 ----- RESID 42 (E): -4.592 -0.091 -0.126 0.047 0.600 -0.123 RESID 43 (H): -1.788 0.170 0.073 -0.432 -0.512 -0.674 RESID 44 (H): 4.429 0.393 -1.160 -0.986 -2.533 -0.142 RESID 45 (L): 1.056 0.384 0.879 -3.568 -0.656 -0.259 RESID 46 (L): 7.155 -0.086 ----- 2.615 -1.177 0.382 RESID 47 (H): ----- 0.328 0.544 -0.853 -0.920 ----- RESID 48 (C): -3.208 0.464 -0.628 -2.128 0.065 -0.355 RESID 49 (E): -4.532 -0.204 0.088 1.703 0.038 -0.357 RESID 50 (E): 0.164 -0.005 0.224 0.280 -0.218 0.300 RESID 51 (F): 0.504 -0.189 0.761 -0.923 -0.131 -0.386 RESID 52 (I): 4.271 -0.369 -0.740 0.328 0.757 -0.063 RESID 53 (D): 0.139 -0.042 0.822 -0.504 -0.933 0.058 RESID 54 (E): 0.638 -0.097 -0.029 0.454 0.734 -0.046 RESID 55 (F): -1.752 -0.138 0.502 0.843 0.126 -0.350 RESID 56 (N): 0.425 0.208 0.339 -0.390 -0.551 0.632 RESID 57 (G): 1.560 ----- -0.761 -0.275 ----- 0.350 RESID 58 (L): 3.067 -0.219 -0.566 -1.199 0.925 -0.153 RESID 59 (H): 0.121 -0.003 0.014 -1.559 -0.358 0.163 RESID 60 (M): 4.856 0.204 ----- -0.459 1.950 0.244 RESID 62 (K): ----- -0.137 0.376 1.009 -0.526 ----- RESID 63 (D): -2.373 -0.058 -1.519 0.320 0.179 -0.365 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 53 Average Difference: -0.259 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 65 Average Difference: 0.024 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 54 Average Difference: 0.266 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 60 Average Difference: 0.364 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 55 Average Difference: 0.045 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 53 Average Difference: -0.027 +/- 0.520 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.798 -0.541 RESID 2 (A): CA 52.527 52.527 51.830 0.697 RESID 2 (A): CB 19.363 19.363 19.858 -0.494 RESID 4 (G): C 173.756 173.756 174.335 -0.579 RESID 4 (G): CA 45.291 45.291 46.340 -1.049 RESID 5 (D): N 120.203 120.203 124.972 -4.769 RESID 5 (D): HA 4.451 4.451 4.634 -0.183 RESID 5 (D): C 175.671 175.671 176.724 -1.053 RESID 5 (D): CA 54.422 54.422 55.987 -1.565 RESID 5 (D): CB 41.179 41.179 41.339 -0.160 RESID 5 (D): H 8.028 8.028 8.383 -0.355 RESID 6 (L): N 121.200 121.200 121.643 -0.443 RESID 6 (L): HA 4.135 4.135 4.433 -0.298 RESID 6 (L): C 176.638 176.638 175.453 1.185 RESID 6 (L): CA 55.097 55.097 53.597 1.500 RESID 6 (L): CB 42.364 42.364 40.218 2.146 RESID 6 (L): H 7.873 7.873 7.355 0.518 RESID 7 (Y): N 121.938 121.938 121.603 0.335 RESID 7 (Y): HA 4.631 4.631 3.925 0.706 RESID 7 (Y): C 175.047 175.047 176.083 -1.036 RESID 7 (Y): CA 57.261 57.261 58.144 -0.883 RESID 7 (Y): CB 38.921 38.921 38.342 0.579 RESID 7 (Y): H 8.011 8.011 6.870 1.141 RESID 8 (E): N 122.393 122.393 121.421 0.972 RESID 8 (E): HA 4.769 4.769 4.230 0.539 RESID 8 (E): C 175.583 175.583 176.031 -0.448 RESID 8 (E): CA 54.988 54.988 56.296 -1.308 RESID 8 (E): CB 32.551 32.551 28.577 3.974 RESID 8 (E): H 9.047 9.047 8.555 0.492 RESID 9 (V): N 126.546 126.546 122.928 3.618 RESID 9 (V): HA 3.092 3.092 4.221 -1.129 RESID 9 (V): C 175.170 175.170 175.466 -0.296 RESID 9 (V): CA 64.309 64.309 62.543 1.766 RESID 9 (V): CB 32.983 32.983 32.522 0.461 RESID 9 (V): H 8.677 8.677 7.903 0.774 RESID 10 (E): N 126.674 126.674 127.797 -1.123 RESID 10 (E): HA 4.234 4.234 4.371 -0.137 RESID 10 (E): C 175.505 175.505 176.581 -1.076 RESID 10 (E): CA 57.459 57.459 58.680 -1.221 RESID 10 (E): CB 31.296 31.296 31.050 0.246 RESID 10 (E): H 9.120 9.120 8.796 0.324 RESID 11 (R): N 111.321 111.321 111.855 -0.534 RESID 11 (R): HA 4.115 4.115 4.783 -0.668 RESID 11 (R): C 172.330 172.330 174.154 -1.824 RESID 11 (R): CA 54.723 54.723 55.374 -0.651 RESID 11 (R): CB 32.309 32.309 31.505 0.804 RESID 11 (R): H 7.476 7.476 7.778 -0.302 RESID 12 (I): N 120.610 120.610 119.974 0.636 RESID 12 (I): HA 4.085 4.085 4.187 -0.102 RESID 12 (I): C 175.353 175.353 176.482 -1.129 RESID 12 (I): CA 60.515 60.515 62.055 -1.540 RESID 12 (I): CB 38.338 38.338 38.057 0.281 RESID 12 (I): H 8.295 8.295 8.796 -0.501 RESID 13 (V): N 122.026 122.026 125.266 -3.240 RESID 13 (V): HA 4.047 4.047 4.157 -0.110 RESID 13 (V): C 175.311 175.311 175.772 -0.461 RESID 13 (V): CA 62.460 62.460 63.794 -1.334 RESID 13 (V): CB 33.344 33.344 32.649 0.695 RESID 13 (V): H 8.939 8.939 8.873 0.066 RESID 14 (D): N 117.407 117.407 115.069 2.338 RESID 14 (D): HA 4.776 4.776 4.871 -0.095 RESID 14 (D): C 173.374 173.374 173.478 -0.104 RESID 14 (D): CA 53.034 53.034 52.972 0.062 RESID 14 (D): CB 43.749 43.749 43.540 0.209 RESID 14 (D): H 7.236 7.236 7.772 -0.536 RESID 15 (K): N 118.628 118.628 117.849 0.779 RESID 15 (K): HA 5.517 5.517 4.382 1.135 RESID 15 (K): C 173.885 173.885 175.243 -1.358 RESID 15 (K): CA 55.716 55.716 54.292 1.424 RESID 15 (K): CB 37.575 37.575 35.208 2.367 RESID 15 (K): H 9.430 9.430 8.155 1.275 RESID 16 (R): N 120.175 120.175 115.954 4.221 RESID 16 (R): HA 4.872 4.872 4.426 0.446 RESID 16 (R): C 172.365 172.365 173.410 -1.045 RESID 16 (R): CA 54.680 54.680 55.353 -0.673 RESID 16 (R): CB 32.460 32.460 31.617 0.843 RESID 16 (R): H 9.326 9.326 8.817 0.509 RESID 17 (K): N 122.374 122.374 120.661 1.713 RESID 17 (K): HA 4.306 4.306 4.642 -0.336 RESID 17 (K): C 176.978 176.978 176.698 0.280 RESID 17 (K): CA 54.557 54.557 54.733 -0.177 RESID 17 (K): CB 33.310 33.310 32.667 0.643 RESID 17 (K): H 8.480 8.480 8.324 0.156 RESID 18 (N): N 123.092 123.092 124.850 -1.758 RESID 18 (N): HA 4.482 4.482 4.375 0.107 RESID 18 (N): CA 50.611 50.611 54.310 -3.699 RESID 18 (N): CB 39.055 39.055 40.013 -0.958 RESID 18 (N): H 8.736 8.736 8.556 0.180 RESID 19 (K): HA 3.939 3.939 4.055 -0.116 RESID 19 (K): C 177.548 177.548 177.708 -0.160 RESID 19 (K): CA 58.543 58.543 58.362 0.181 RESID 19 (K): CB 31.933 31.933 31.965 -0.032 RESID 20 (K): N 117.362 117.362 119.784 -2.422 RESID 20 (K): HA 4.262 4.262 4.419 -0.157 RESID 20 (K): C 176.514 176.514 176.470 0.044 RESID 20 (K): CA 55.489 55.489 55.368 0.121 RESID 20 (K): CB 32.105 32.105 32.607 -0.502 RESID 20 (K): H 7.491 7.491 8.143 -0.652 RESID 21 (G): N 107.275 107.275 108.308 -1.033 RESID 21 (G): C 173.503 173.503 173.798 -0.295 RESID 21 (G): CA 45.413 45.413 45.880 -0.467 RESID 21 (G): H 7.966 7.966 7.946 0.020 RESID 22 (K): N 119.753 119.753 119.188 0.565 RESID 22 (K): HA 4.380 4.380 4.648 -0.268 RESID 22 (K): C 175.319 175.319 176.442 -1.123 RESID 22 (K): CA 53.197 53.197 54.539 -1.342 RESID 22 (K): CB 33.531 33.531 33.986 -0.455 RESID 22 (K): H 7.457 7.457 7.347 0.110 RESID 23 (W): N 120.227 120.227 121.344 -1.117 RESID 23 (W): HA 4.837 4.837 4.581 0.256 RESID 23 (W): C 176.246 176.246 176.550 -0.304 RESID 23 (W): CA 57.338 57.338 58.661 -1.323 RESID 23 (W): CB 31.142 31.142 29.921 1.221 RESID 23 (W): H 8.564 8.564 8.963 -0.399 RESID 24 (E): N 120.044 120.044 122.174 -2.130 RESID 24 (E): HA 4.921 4.921 4.995 -0.074 RESID 24 (E): C 174.505 174.505 174.375 0.130 RESID 24 (E): CA 54.223 54.223 55.642 -1.419 RESID 24 (E): CB 33.711 33.711 34.593 -0.882 RESID 24 (E): H 9.257 9.257 8.545 0.712 RESID 25 (Y): N 118.993 118.993 120.945 -1.952 RESID 25 (Y): HA 5.017 5.017 4.725 0.292 RESID 25 (Y): C 173.068 173.068 174.086 -1.018 RESID 25 (Y): CA 57.173 57.173 57.077 0.096 RESID 25 (Y): CB 41.873 41.873 42.497 -0.624 RESID 25 (Y): H 9.119 9.119 9.300 -0.181 RESID 26 (L): N 128.028 128.028 125.471 2.557 RESID 26 (L): HA 3.632 3.632 4.433 -0.801 RESID 26 (L): C 173.813 173.813 175.076 -1.263 RESID 26 (L): CA 53.371 53.371 54.806 -1.435 RESID 26 (L): CB 39.946 39.946 42.164 -2.219 RESID 26 (L): H 7.788 7.788 8.330 -0.542 RESID 27 (I): N 130.050 130.050 126.421 3.629 RESID 27 (I): HA 3.604 3.604 4.731 -1.127 RESID 27 (I): C 173.398 173.398 174.653 -1.255 RESID 27 (I): CA 58.760 58.760 58.634 0.126 RESID 27 (I): CB 38.186 38.186 39.903 -1.717 RESID 27 (I): H 8.752 8.752 8.894 -0.142 RESID 28 (R): N 123.071 123.071 123.054 0.017 RESID 28 (R): HA 4.474 4.474 4.553 -0.079 RESID 28 (R): C 174.476 174.476 174.845 -0.369 RESID 28 (R): CA 52.104 52.104 54.598 -2.494 RESID 28 (R): CB 29.007 29.007 32.539 -3.532 RESID 28 (R): H 7.453 7.453 8.253 -0.800 RESID 29 (W): N 132.787 132.787 121.648 11.139 RESID 29 (W): HA 4.731 4.731 5.011 -0.280 RESID 29 (W): C 176.623 176.623 176.489 0.134 RESID 29 (W): CA 55.653 55.653 53.795 1.858 RESID 29 (W): CB 31.065 31.065 30.310 0.755 RESID 29 (W): H 9.197 9.197 8.456 0.741 RESID 30 (K): N 122.843 122.843 122.990 -0.147 RESID 30 (K): HA 4.212 4.212 3.939 0.273 RESID 30 (K): C 177.688 177.688 177.695 -0.007 RESID 30 (K): CA 58.203 58.203 58.615 -0.412 RESID 30 (K): CB 33.152 33.152 32.679 0.473 RESID 30 (K): H 9.134 9.134 8.494 0.640 RESID 31 (G): N 113.057 113.057 112.152 0.905 RESID 31 (G): C 173.562 173.562 174.340 -0.778 RESID 31 (G): CA 44.973 44.973 45.070 -0.097 RESID 31 (G): H 8.646 8.646 8.664 -0.018 RESID 32 (Y): N 119.993 119.993 123.375 -3.382 RESID 32 (Y): HA 4.620 4.620 4.677 -0.057 RESID 32 (Y): C 175.254 175.254 174.531 0.723 RESID 32 (Y): CA 57.742 57.742 56.453 1.288 RESID 32 (Y): CB 40.377 40.377 38.346 2.031 RESID 32 (Y): H 8.119 8.119 7.779 0.340 RESID 33 (G): N 106.930 106.930 110.767 -3.837 RESID 33 (G): CA 44.052 44.052 45.565 -1.513 RESID 33 (G): H 8.510 8.510 8.473 0.037 RESID 34 (S): HA 4.437 4.437 4.453 -0.016 RESID 34 (S): C 176.594 176.594 177.307 -0.713 RESID 34 (S): CA 60.033 60.033 61.257 -1.224 RESID 34 (S): CB 63.310 63.310 62.882 0.428 RESID 35 (T): N 113.722 113.722 113.874 -0.152 RESID 35 (T): HA 4.117 4.117 4.169 -0.052 RESID 35 (T): C 175.474 175.474 175.322 0.152 RESID 35 (T): CA 63.751 63.751 64.078 -0.327 RESID 35 (T): CB 68.542 68.542 68.520 0.022 RESID 35 (T): H 7.788 7.788 8.197 -0.409 RESID 36 (E): N 120.073 120.073 120.621 -0.548 RESID 36 (E): HA 4.386 4.386 4.247 0.139 RESID 36 (E): C 175.013 175.013 175.865 -0.852 RESID 36 (E): CA 55.865 55.865 56.015 -0.150 RESID 36 (E): CB 29.794 29.794 30.667 -0.873 RESID 36 (E): H 7.825 7.825 7.466 0.359 RESID 37 (D): N 121.647 121.647 120.107 1.540 RESID 37 (D): HA 5.075 5.075 4.318 0.757 RESID 37 (D): C 178.071 178.071 175.990 2.081 RESID 37 (D): CA 55.606 55.606 54.490 1.116 RESID 37 (D): CB 39.712 39.712 40.109 -0.397 RESID 37 (D): H 7.386 7.386 7.637 -0.251 RESID 38 (T): N 111.963 111.963 117.053 -5.090 RESID 38 (T): HA 4.675 4.675 4.079 0.596 RESID 38 (T): C 173.399 173.399 173.402 -0.003 RESID 38 (T): CA 59.483 59.483 59.860 -0.377 RESID 38 (T): CB 71.810 71.810 71.286 0.524 RESID 38 (T): H 7.821 7.821 8.415 -0.594 RESID 39 (W): N 123.340 123.340 126.191 -2.851 RESID 39 (W): HA 4.835 4.835 5.000 -0.165 RESID 39 (W): C 177.090 177.090 176.223 0.867 RESID 39 (W): CA 56.443 56.443 56.387 0.056 RESID 39 (W): CB 29.574 29.574 28.608 0.966 RESID 39 (W): H 8.546 8.546 8.458 0.088 RESID 40 (E): N 124.822 124.822 125.499 -0.677 RESID 40 (E): HA 5.196 5.196 4.873 0.323 RESID 40 (E): CA 51.859 51.859 53.205 -1.346 RESID 40 (E): CB 31.934 31.934 30.439 1.495 RESID 40 (E): H 9.710 9.710 8.618 1.092 RESID 41 (P): HA 4.783 4.783 4.559 0.224 RESID 41 (P): C 178.201 178.201 177.628 0.573 RESID 41 (P): CA 62.030 62.030 62.882 -0.852 RESID 41 (P): CB 32.833 32.833 32.833 0.000 RESID 42 (E): N 118.959 118.959 124.340 -5.381 RESID 42 (E): HA 3.984 3.984 4.106 -0.122 RESID 42 (E): C 177.841 177.841 178.561 -0.720 RESID 42 (E): CA 60.156 60.156 60.208 -0.052 RESID 42 (E): CB 30.554 30.554 29.800 0.753 RESID 42 (E): H 8.531 8.531 8.613 -0.082 RESID 43 (H): N 113.679 113.679 116.077 -2.398 RESID 43 (H): HA 4.592 4.592 4.293 0.299 RESID 43 (H): C 176.547 176.547 175.419 1.128 RESID 43 (H): CA 58.187 58.187 56.831 1.356 RESID 43 (H): CB 29.362 29.362 29.656 -0.294 RESID 43 (H): H 7.998 7.998 8.603 -0.605 RESID 44 (H): N 119.428 119.428 115.647 3.781 RESID 44 (H): HA 4.886 4.886 4.717 0.169 RESID 44 (H): C 175.566 175.566 175.098 0.468 RESID 44 (H): CA 55.392 55.392 55.417 -0.025 RESID 44 (H): CB 30.049 30.049 31.060 -1.011 RESID 44 (H): H 7.755 7.755 7.727 0.028 RESID 45 (L): N 119.789 119.789 119.980 -0.191 RESID 45 (L): HA 4.580 4.580 4.268 0.312 RESID 45 (L): C 176.926 176.926 175.717 1.209 RESID 45 (L): CA 53.930 53.930 57.273 -3.343 RESID 45 (L): CB 42.010 42.010 42.882 -0.872 RESID 45 (L): H 7.601 7.601 7.516 0.085 RESID 46 (L): N 121.462 121.462 114.518 6.944 RESID 46 (L): HA 4.100 4.100 4.448 -0.348 RESID 46 (L): CA 56.925 56.925 53.813 3.112 RESID 46 (L): CB 41.703 41.703 45.202 -3.499 RESID 46 (L): H 7.696 7.696 7.601 0.095 RESID 47 (H): HA 4.742 4.742 4.587 0.155 RESID 47 (H): C 175.940 175.940 174.698 1.242 RESID 47 (H): CA 56.483 56.483 56.946 -0.463 RESID 47 (H): CB 29.209 29.209 30.774 -1.565 RESID 48 (C): N 118.214 118.214 118.488 -0.274 RESID 48 (C): HA 4.902 4.902 4.758 0.144 RESID 48 (C): C 174.988 174.988 175.428 -0.440 RESID 48 (C): CA 57.439 57.439 57.650 -0.211 RESID 48 (C): CB 28.038 28.038 29.994 -1.956 RESID 48 (C): H 7.823 7.823 7.853 -0.030 RESID 49 (E): N 122.478 122.478 123.894 -1.416 RESID 49 (E): HA 3.718 3.718 4.113 -0.395 RESID 49 (E): C 177.607 177.607 177.296 0.311 RESID 49 (E): CA 60.496 60.496 58.632 1.865 RESID 49 (E): CB 29.391 29.391 29.616 -0.225 RESID 49 (E): H 8.524 8.524 9.013 -0.489 RESID 50 (E): N 118.424 118.424 118.126 0.298 RESID 50 (E): HA 4.035 4.035 4.035 -0.000 RESID 50 (E): C 178.942 178.942 178.785 0.157 RESID 50 (E): CA 59.341 59.341 59.097 0.244 RESID 50 (E): CB 28.492 28.492 28.579 -0.087 RESID 50 (E): H 9.192 9.192 8.935 0.257 RESID 51 (F): N 117.631 117.631 117.491 0.140 RESID 51 (F): HA 4.345 4.345 4.620 -0.275 RESID 51 (F): C 179.013 179.013 178.309 0.704 RESID 51 (F): CA 59.916 59.916 61.165 -1.249 RESID 51 (F): CB 38.425 38.425 38.460 -0.035 RESID 51 (F): H 7.350 7.350 7.627 -0.277 RESID 52 (I): N 123.512 123.512 119.603 3.909 RESID 52 (I): HA 3.260 3.260 3.772 -0.512 RESID 52 (I): C 177.036 177.036 177.855 -0.819 RESID 52 (I): CA 65.356 65.356 64.272 1.084 RESID 52 (I): CB 38.172 38.172 37.435 0.737 RESID 52 (I): H 7.625 7.625 7.393 0.232 RESID 53 (D): N 120.257 120.257 119.953 0.304 RESID 53 (D): HA 4.302 4.302 4.372 -0.070 RESID 53 (D): C 179.243 179.243 178.358 0.885 RESID 53 (D): CA 57.343 57.343 57.893 -0.550 RESID 53 (D): CB 40.085 40.085 41.023 -0.938 RESID 53 (D): H 8.144 8.144 8.209 -0.065 RESID 54 (E): N 119.707 119.707 119.197 0.510 RESID 54 (E): HA 3.944 3.944 4.063 -0.119 RESID 54 (E): C 178.652 178.652 178.700 -0.048 RESID 54 (E): CA 59.071 59.071 58.607 0.464 RESID 54 (E): CB 29.765 29.765 29.224 0.541 RESID 54 (E): H 7.875 7.875 7.992 -0.117 RESID 55 (F): N 120.573 120.573 122.431 -1.858 RESID 55 (F): HA 4.138 4.138 4.265 -0.127 RESID 55 (F): C 177.460 177.460 177.026 0.434 RESID 55 (F): CA 61.425 61.425 61.016 0.409 RESID 55 (F): CB 39.347 39.347 39.208 0.139 RESID 55 (F): H 7.784 7.784 8.167 -0.383 RESID 56 (N): N 117.284 117.284 117.354 -0.070 RESID 56 (N): HA 4.349 4.349 4.246 0.103 RESID 56 (N): C 177.227 177.227 177.842 -0.615 RESID 56 (N): CA 54.592 54.592 56.107 -1.515 RESID 56 (N): CB 37.947 37.947 38.396 -0.449 RESID 56 (N): H 8.563 8.563 8.058 0.505 RESID 57 (G): N 107.640 107.640 106.663 0.977 RESID 57 (G): C 174.906 174.906 175.780 -0.874 RESID 57 (G): CA 46.079 46.079 46.795 -0.716 RESID 57 (G): H 7.890 7.890 7.612 0.278 RESID 58 (L): N 120.735 120.735 118.941 1.794 RESID 58 (L): HA 4.110 4.110 4.737 -0.627 RESID 58 (L): C 177.607 177.607 177.974 -0.367 RESID 58 (L): CA 55.836 55.836 56.372 -0.536 RESID 58 (L): CB 42.340 42.340 41.780 0.560 RESID 58 (L): H 7.528 7.528 7.728 -0.200 RESID 59 (H): N 118.359 118.359 117.261 1.098 RESID 59 (H): HA 4.417 4.417 4.534 -0.117 RESID 59 (H): C 175.499 175.499 176.139 -0.640 RESID 59 (H): CA 56.604 56.604 58.605 -2.001 RESID 59 (H): CB 30.480 30.480 30.496 -0.016 RESID 59 (H): H 7.875 7.875 7.847 0.028 RESID 60 (M): N 120.255 120.255 117.973 2.282 RESID 60 (M): HA 4.365 4.365 4.476 -0.111 RESID 60 (M): CA 55.643 55.643 56.855 -1.212 RESID 60 (M): CB 32.684 32.684 34.006 -1.322 RESID 60 (M): H 7.884 7.884 8.152 -0.268 RESID 62 (K): HA 4.301 4.301 4.083 0.218 RESID 62 (K): C 176.168 176.168 176.361 -0.193 RESID 62 (K): CA 56.312 56.312 57.757 -1.445 RESID 62 (K): CB 32.975 32.975 32.705 0.270 RESID 63 (D): N 121.259 121.259 118.320 2.939 RESID 63 (D): HA 4.540 4.540 4.711 -0.171 RESID 63 (D): C 175.024 175.024 175.855 -0.831 RESID 63 (D): CA 54.569 54.569 53.303 1.266 RESID 63 (D): CB 41.120 41.120 42.541 -1.421 RESID 63 (D): H 8.263 8.263 7.897 0.366 N HA C CA CB H RESID 4 (G): ----- ----- -0.579 -1.049 ----- ----- RESID 5 (D): -4.769 -0.183 -1.053 -1.565 -0.160 -0.355 RESID 6 (L): -0.443 -0.298 1.185 1.500 2.146 0.518 RESID 7 (Y): 0.335 0.706 -1.036 -0.883 0.579 1.141 RESID 8 (E): 0.972 0.539 -0.448 -1.308 3.974 0.492 RESID 9 (V): 3.618 -1.129 -0.296 1.766 0.461 0.774 RESID 10 (E): -1.123 -0.137 -1.076 -1.221 0.246 0.324 RESID 11 (R): -0.534 -0.668 -1.824 -0.651 0.804 -0.302 RESID 12 (I): 0.636 -0.102 -1.129 -1.540 0.281 -0.501 RESID 13 (V): -3.240 -0.110 -0.461 -1.334 0.695 0.066 RESID 14 (D): 2.338 -0.095 -0.104 0.062 0.209 -0.536 RESID 15 (K): 0.779 1.135 -1.358 1.424 2.367 1.275 RESID 16 (R): 4.221 0.446 -1.045 -0.673 0.843 0.509 RESID 17 (K): 1.713 -0.336 0.280 -0.177 0.643 0.156 RESID 18 (N): -1.758 0.107 ----- -3.699 -0.958 0.180 RESID 19 (K): ----- -0.116 -0.160 0.181 -0.032 ----- RESID 20 (K): -2.422 -0.157 0.044 0.121 -0.502 -0.652 RESID 21 (G): -1.033 ----- -0.295 -0.467 ----- 0.020 RESID 22 (K): 0.565 -0.268 -1.123 -1.342 -0.455 0.110 RESID 23 (W): -1.117 0.256 -0.304 -1.323 1.221 -0.399 RESID 24 (E): -2.130 -0.074 0.130 -1.419 -0.882 0.712 RESID 25 (Y): -1.952 0.292 -1.018 0.096 -0.624 -0.181 RESID 26 (L): 2.557 -0.801 -1.263 -1.435 -2.219 -0.542 RESID 27 (I): 3.629 -1.127 -1.255 0.126 -1.717 -0.142 RESID 28 (R): 0.017 -0.079 -0.369 -2.494 -3.532 -0.800 RESID 29 (W): 11.139 -0.280 0.134 1.858 0.755 0.741 RESID 30 (K): -0.147 0.273 -0.007 -0.412 0.473 0.640 RESID 31 (G): 0.905 ----- -0.778 -0.097 ----- -0.018 RESID 32 (Y): -3.382 -0.057 0.723 1.288 2.031 0.340 RESID 33 (G): -3.837 ----- ----- -1.513 ----- 0.037 RESID 34 (S): ----- -0.016 -0.713 -1.224 0.428 ----- RESID 35 (T): -0.152 -0.052 0.152 -0.327 0.022 -0.409 RESID 36 (E): -0.548 0.139 -0.852 -0.150 -0.873 0.359 RESID 37 (D): 1.540 0.757 2.081 1.116 -0.397 -0.251 RESID 38 (T): -5.090 0.596 -0.003 -0.377 0.524 -0.594 RESID 39 (W): -2.851 -0.165 0.867 0.056 0.966 0.088 RESID 40 (E): -0.677 0.323 ----- -1.346 1.495 1.092 RESID 41 (P): ----- 0.224 0.573 -0.852 0.000 ----- RESID 42 (E): -5.381 -0.122 -0.720 -0.052 0.753 -0.082 RESID 43 (H): -2.398 0.299 1.128 1.356 -0.294 -0.605 RESID 44 (H): 3.781 0.169 0.468 -0.025 -1.011 0.028 RESID 45 (L): -0.191 0.312 1.209 -3.343 -0.872 0.085 RESID 46 (L): 6.944 -0.348 ----- 3.112 -3.499 0.095 RESID 47 (H): ----- 0.155 1.242 -0.463 -1.565 ----- RESID 48 (C): -0.274 0.144 -0.440 -0.211 -1.956 -0.030 RESID 49 (E): -1.416 -0.395 0.311 1.865 -0.225 -0.489 RESID 50 (E): 0.298 -0.000 0.157 0.244 -0.087 0.257 RESID 51 (F): 0.140 -0.275 0.704 -1.249 -0.035 -0.277 RESID 52 (I): 3.909 -0.512 -0.819 1.084 0.737 0.232 RESID 53 (D): 0.304 -0.070 0.885 -0.550 -0.938 -0.065 RESID 54 (E): 0.510 -0.119 -0.048 0.464 0.541 -0.117 RESID 55 (F): -1.858 -0.127 0.434 0.409 0.139 -0.383 RESID 56 (N): -0.070 0.103 -0.615 -1.515 -0.449 0.505 RESID 57 (G): 0.977 ----- -0.874 -0.716 ----- 0.278 RESID 58 (L): 1.794 -0.627 -0.367 -0.536 0.560 -0.200 RESID 59 (H): 1.098 -0.117 -0.640 -2.001 -0.016 0.028 RESID 60 (M): 2.282 -0.111 ----- -1.212 -1.322 -0.268 RESID 62 (K): ----- 0.218 -0.193 -1.445 0.270 ----- RESID 63 (D): 2.939 -0.171 -0.831 1.266 -1.421 0.366 DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 53 Average Difference: -0.210 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 65 Average Difference: 0.013 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 54 Average Difference: 0.211 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 60 Average Difference: 0.368 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 55 Average Difference: 0.043 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 53 Average Difference: -0.061 +/- 0.474 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.664 -0.407 RESID 2 (A): CA 52.527 52.527 51.976 0.551 RESID 2 (A): CB 19.363 19.363 20.893 -1.530 RESID 4 (G): C 173.756 173.756 173.722 0.034 RESID 4 (G): CA 45.291 45.291 44.574 0.717 RESID 5 (D): N 120.203 120.203 117.758 2.445 RESID 5 (D): HA 4.451 4.451 4.246 0.205 RESID 5 (D): C 175.671 175.671 176.730 -1.059 RESID 5 (D): CA 54.422 54.422 55.417 -0.995 RESID 5 (D): CB 41.179 41.179 41.011 0.168 RESID 5 (D): H 8.028 8.028 8.321 -0.293 RESID 6 (L): N 121.200 121.200 121.379 -0.179 RESID 6 (L): HA 4.135 4.135 4.221 -0.086 RESID 6 (L): C 176.638 176.638 176.473 0.165 RESID 6 (L): CA 55.097 55.097 53.524 1.573 RESID 6 (L): CB 42.364 42.364 40.007 2.357 RESID 6 (L): H 7.873 7.873 7.627 0.246 RESID 7 (Y): N 121.938 121.938 121.108 0.830 RESID 7 (Y): HA 4.631 4.631 3.915 0.716 RESID 7 (Y): C 175.047 175.047 175.816 -0.769 RESID 7 (Y): CA 57.261 57.261 61.072 -3.811 RESID 7 (Y): CB 38.921 38.921 38.811 0.110 RESID 7 (Y): H 8.011 8.011 6.966 1.045 RESID 8 (E): N 122.393 122.393 115.393 7.000 RESID 8 (E): HA 4.769 4.769 4.388 0.381 RESID 8 (E): C 175.583 175.583 174.547 1.036 RESID 8 (E): CA 54.988 54.988 55.200 -0.212 RESID 8 (E): CB 32.551 32.551 31.306 1.245 RESID 8 (E): H 9.047 9.047 7.720 1.327 RESID 9 (V): N 126.546 126.546 122.802 3.744 RESID 9 (V): HA 3.092 3.092 4.407 -1.315 RESID 9 (V): C 175.170 175.170 175.710 -0.540 RESID 9 (V): CA 64.309 64.309 62.620 1.689 RESID 9 (V): CB 32.983 32.983 31.960 1.023 RESID 9 (V): H 8.677 8.677 8.243 0.434 RESID 10 (E): N 126.674 126.674 130.320 -3.646 RESID 10 (E): HA 4.234 4.234 4.312 -0.078 RESID 10 (E): C 175.505 175.505 176.380 -0.875 RESID 10 (E): CA 57.459 57.459 58.059 -0.600 RESID 10 (E): CB 31.296 31.296 30.694 0.602 RESID 10 (E): H 9.120 9.120 8.833 0.287 RESID 11 (R): N 111.321 111.321 111.708 -0.387 RESID 11 (R): HA 4.115 4.115 4.796 -0.681 RESID 11 (R): C 172.330 172.330 173.915 -1.585 RESID 11 (R): CA 54.723 54.723 55.264 -0.541 RESID 11 (R): CB 32.309 32.309 31.961 0.348 RESID 11 (R): H 7.476 7.476 7.741 -0.265 RESID 12 (I): N 120.610 120.610 119.948 0.662 RESID 12 (I): HA 4.085 4.085 4.185 -0.100 RESID 12 (I): C 175.353 175.353 176.137 -0.784 RESID 12 (I): CA 60.515 60.515 61.514 -0.999 RESID 12 (I): CB 38.338 38.338 38.455 -0.117 RESID 12 (I): H 8.295 8.295 8.787 -0.492 RESID 13 (V): N 122.026 122.026 125.941 -3.915 RESID 13 (V): HA 4.047 4.047 4.063 -0.016 RESID 13 (V): C 175.311 175.311 176.102 -0.791 RESID 13 (V): CA 62.460 62.460 64.007 -1.547 RESID 13 (V): CB 33.344 33.344 32.623 0.721 RESID 13 (V): H 8.939 8.939 8.814 0.125 RESID 14 (D): N 117.407 117.407 114.418 2.989 RESID 14 (D): HA 4.776 4.776 4.997 -0.221 RESID 14 (D): C 173.374 173.374 173.706 -0.332 RESID 14 (D): CA 53.034 53.034 53.092 -0.058 RESID 14 (D): CB 43.749 43.749 43.533 0.216 RESID 14 (D): H 7.236 7.236 7.985 -0.749 RESID 15 (K): N 118.628 118.628 119.002 -0.374 RESID 15 (K): HA 5.517 5.517 4.425 1.092 RESID 15 (K): C 173.885 173.885 174.390 -0.505 RESID 15 (K): CA 55.716 55.716 55.154 0.562 RESID 15 (K): CB 37.575 37.575 34.950 2.625 RESID 15 (K): H 9.430 9.430 8.315 1.115 RESID 16 (R): N 120.175 120.175 116.605 3.570 RESID 16 (R): HA 4.872 4.872 4.397 0.475 RESID 16 (R): C 172.365 172.365 173.557 -1.192 RESID 16 (R): CA 54.680 54.680 55.355 -0.675 RESID 16 (R): CB 32.460 32.460 32.198 0.262 RESID 16 (R): H 9.326 9.326 8.534 0.792 RESID 17 (K): N 122.374 122.374 120.620 1.754 RESID 17 (K): HA 4.306 4.306 4.774 -0.468 RESID 17 (K): C 176.978 176.978 176.450 0.528 RESID 17 (K): CA 54.557 54.557 54.353 0.204 RESID 17 (K): CB 33.310 33.310 33.232 0.078 RESID 17 (K): H 8.480 8.480 8.290 0.190 RESID 18 (N): N 123.092 123.092 124.424 -1.332 RESID 18 (N): HA 4.482 4.482 4.286 0.196 RESID 18 (N): CA 50.611 50.611 54.129 -3.518 RESID 18 (N): CB 39.055 39.055 39.834 -0.778 RESID 18 (N): H 8.736 8.736 8.431 0.305 RESID 19 (K): HA 3.939 3.939 4.046 -0.107 RESID 19 (K): C 177.548 177.548 177.633 -0.085 RESID 19 (K): CA 58.543 58.543 58.437 0.106 RESID 19 (K): CB 31.933 31.933 31.951 -0.018 RESID 20 (K): N 117.362 117.362 118.189 -0.827 RESID 20 (K): HA 4.262 4.262 4.389 -0.127 RESID 20 (K): C 176.514 176.514 176.463 0.051 RESID 20 (K): CA 55.489 55.489 54.827 0.662 RESID 20 (K): CB 32.105 32.105 32.146 -0.041 RESID 20 (K): H 7.491 7.491 7.934 -0.443 RESID 21 (G): N 107.275 107.275 109.198 -1.923 RESID 21 (G): C 173.503 173.503 174.018 -0.515 RESID 21 (G): CA 45.413 45.413 45.865 -0.452 RESID 21 (G): H 7.966 7.966 7.673 0.293 RESID 22 (K): N 119.753 119.753 118.827 0.926 RESID 22 (K): HA 4.380 4.380 4.489 -0.109 RESID 22 (K): C 175.319 175.319 176.577 -1.258 RESID 22 (K): CA 53.197 53.197 54.782 -1.585 RESID 22 (K): CB 33.531 33.531 33.308 0.223 RESID 22 (K): H 7.457 7.457 7.758 -0.301 RESID 23 (W): N 120.227 120.227 123.075 -2.848 RESID 23 (W): HA 4.837 4.837 4.631 0.206 RESID 23 (W): C 176.246 176.246 176.417 -0.171 RESID 23 (W): CA 57.338 57.338 58.304 -0.966 RESID 23 (W): CB 31.142 31.142 29.002 2.140 RESID 23 (W): H 8.564 8.564 9.100 -0.536 RESID 24 (E): N 120.044 120.044 122.109 -2.065 RESID 24 (E): HA 4.921 4.921 5.247 -0.326 RESID 24 (E): C 174.505 174.505 175.448 -0.943 RESID 24 (E): CA 54.223 54.223 55.041 -0.818 RESID 24 (E): CB 33.711 33.711 34.825 -1.114 RESID 24 (E): H 9.257 9.257 8.733 0.524 RESID 25 (Y): N 118.993 118.993 120.271 -1.278 RESID 25 (Y): HA 5.017 5.017 4.733 0.284 RESID 25 (Y): C 173.068 173.068 174.364 -1.296 RESID 25 (Y): CA 57.173 57.173 57.045 0.128 RESID 25 (Y): CB 41.873 41.873 41.685 0.188 RESID 25 (Y): H 9.119 9.119 9.340 -0.221 RESID 26 (L): N 128.028 128.028 126.102 1.926 RESID 26 (L): HA 3.632 3.632 4.638 -1.006 RESID 26 (L): C 173.813 173.813 175.402 -1.589 RESID 26 (L): CA 53.371 53.371 54.947 -1.576 RESID 26 (L): CB 39.946 39.946 42.065 -2.119 RESID 26 (L): H 7.788 7.788 8.220 -0.432 RESID 27 (I): N 130.050 130.050 127.038 3.012 RESID 27 (I): HA 3.604 3.604 4.507 -0.903 RESID 27 (I): C 173.398 173.398 174.718 -1.320 RESID 27 (I): CA 58.760 58.760 58.692 0.068 RESID 27 (I): CB 38.186 38.186 39.887 -1.701 RESID 27 (I): H 8.752 8.752 9.102 -0.350 RESID 28 (R): N 123.071 123.071 121.182 1.889 RESID 28 (R): HA 4.474 4.474 4.694 -0.220 RESID 28 (R): C 174.476 174.476 174.926 -0.450 RESID 28 (R): CA 52.104 52.104 54.785 -2.681 RESID 28 (R): CB 29.007 29.007 32.797 -3.790 RESID 28 (R): H 7.453 7.453 8.692 -1.239 RESID 29 (W): N 132.787 132.787 122.172 10.615 RESID 29 (W): HA 4.731 4.731 5.198 -0.467 RESID 29 (W): C 176.623 176.623 176.132 0.491 RESID 29 (W): CA 55.653 55.653 53.837 1.816 RESID 29 (W): CB 31.065 31.065 31.333 -0.268 RESID 29 (W): H 9.197 9.197 8.801 0.396 RESID 30 (K): N 122.843 122.843 121.357 1.486 RESID 30 (K): HA 4.212 4.212 4.159 0.053 RESID 30 (K): C 177.688 177.688 177.566 0.122 RESID 30 (K): CA 58.203 58.203 58.225 -0.022 RESID 30 (K): CB 33.152 33.152 32.946 0.206 RESID 30 (K): H 9.134 9.134 8.649 0.485 RESID 31 (G): N 113.057 113.057 114.115 -1.058 RESID 31 (G): C 173.562 173.562 174.353 -0.791 RESID 31 (G): CA 44.973 44.973 45.361 -0.388 RESID 31 (G): H 8.646 8.646 9.037 -0.391 RESID 32 (Y): N 119.993 119.993 120.942 -0.949 RESID 32 (Y): HA 4.620 4.620 4.740 -0.120 RESID 32 (Y): C 175.254 175.254 176.800 -1.546 RESID 32 (Y): CA 57.742 57.742 58.990 -1.248 RESID 32 (Y): CB 40.377 40.377 40.527 -0.150 RESID 32 (Y): H 8.119 8.119 7.659 0.460 RESID 33 (G): N 106.930 106.930 108.364 -1.434 RESID 33 (G): CA 44.052 44.052 46.594 -2.542 RESID 33 (G): H 8.510 8.510 8.522 -0.012 RESID 34 (S): HA 4.437 4.437 4.187 0.250 RESID 34 (S): C 176.594 176.594 176.625 -0.031 RESID 34 (S): CA 60.033 60.033 61.305 -1.272 RESID 34 (S): CB 63.310 63.310 62.971 0.339 RESID 35 (T): N 113.722 113.722 114.617 -0.895 RESID 35 (T): HA 4.117 4.117 4.253 -0.136 RESID 35 (T): C 175.474 175.474 175.188 0.286 RESID 35 (T): CA 63.751 63.751 63.850 -0.099 RESID 35 (T): CB 68.542 68.542 68.375 0.167 RESID 35 (T): H 7.788 7.788 7.762 0.026 RESID 36 (E): N 120.073 120.073 121.137 -1.064 RESID 36 (E): HA 4.386 4.386 4.102 0.284 RESID 36 (E): C 175.013 175.013 176.216 -1.203 RESID 36 (E): CA 55.865 55.865 56.244 -0.379 RESID 36 (E): CB 29.794 29.794 30.035 -0.241 RESID 36 (E): H 7.825 7.825 7.533 0.292 RESID 37 (D): N 121.647 121.647 120.652 0.995 RESID 37 (D): HA 5.075 5.075 4.344 0.731 RESID 37 (D): C 178.071 178.071 176.095 1.976 RESID 37 (D): CA 55.606 55.606 55.007 0.599 RESID 37 (D): CB 39.712 39.712 39.995 -0.283 RESID 37 (D): H 7.386 7.386 7.634 -0.248 RESID 38 (T): N 111.963 111.963 117.808 -5.845 RESID 38 (T): HA 4.675 4.675 4.153 0.522 RESID 38 (T): C 173.399 173.399 172.762 0.637 RESID 38 (T): CA 59.483 59.483 60.063 -0.580 RESID 38 (T): CB 71.810 71.810 70.419 1.391 RESID 38 (T): H 7.821 7.821 8.112 -0.291 RESID 39 (W): N 123.340 123.340 128.252 -4.912 RESID 39 (W): HA 4.835 4.835 5.162 -0.327 RESID 39 (W): C 177.090 177.090 176.285 0.805 RESID 39 (W): CA 56.443 56.443 54.999 1.444 RESID 39 (W): CB 29.574 29.574 28.212 1.362 RESID 39 (W): H 8.546 8.546 8.631 -0.085 RESID 40 (E): N 124.822 124.822 125.052 -0.230 RESID 40 (E): HA 5.196 5.196 4.922 0.274 RESID 40 (E): CA 51.859 51.859 53.522 -1.663 RESID 40 (E): CB 31.934 31.934 30.982 0.952 RESID 40 (E): H 9.710 9.710 8.863 0.847 RESID 41 (P): HA 4.783 4.783 4.710 0.073 RESID 41 (P): C 178.201 178.201 177.990 0.211 RESID 41 (P): CA 62.030 62.030 63.286 -1.256 RESID 41 (P): CB 32.833 32.833 32.577 0.256 RESID 42 (E): N 118.959 118.959 125.344 -6.385 RESID 42 (E): HA 3.984 3.984 4.000 -0.016 RESID 42 (E): C 177.841 177.841 178.779 -0.938 RESID 42 (E): CA 60.156 60.156 59.775 0.381 RESID 42 (E): CB 30.554 30.554 29.782 0.772 RESID 42 (E): H 8.531 8.531 8.670 -0.139 RESID 43 (H): N 113.679 113.679 116.503 -2.824 RESID 43 (H): HA 4.592 4.592 4.316 0.276 RESID 43 (H): C 176.547 176.547 175.789 0.758 RESID 43 (H): CA 58.187 58.187 58.023 0.164 RESID 43 (H): CB 29.362 29.362 29.745 -0.383 RESID 43 (H): H 7.998 7.998 8.682 -0.684 RESID 44 (H): N 119.428 119.428 115.004 4.424 RESID 44 (H): HA 4.886 4.886 4.767 0.119 RESID 44 (H): C 175.566 175.566 175.018 0.548 RESID 44 (H): CA 55.392 55.392 55.546 -0.154 RESID 44 (H): CB 30.049 30.049 31.541 -1.492 RESID 44 (H): H 7.755 7.755 7.792 -0.037 RESID 45 (L): N 119.789 119.789 119.333 0.456 RESID 45 (L): HA 4.580 4.580 4.253 0.327 RESID 45 (L): C 176.926 176.926 175.743 1.183 RESID 45 (L): CA 53.930 53.930 57.176 -3.246 RESID 45 (L): CB 42.010 42.010 42.825 -0.815 RESID 45 (L): H 7.601 7.601 7.480 0.121 RESID 46 (L): N 121.462 121.462 115.220 6.242 RESID 46 (L): HA 4.100 4.100 4.453 -0.353 RESID 46 (L): CA 56.925 56.925 53.880 3.045 RESID 46 (L): CB 41.703 41.703 44.584 -2.881 RESID 46 (L): H 7.696 7.696 7.531 0.165 RESID 47 (H): HA 4.742 4.742 4.419 0.323 RESID 47 (H): C 175.940 175.940 174.963 0.977 RESID 47 (H): CA 56.483 56.483 57.568 -1.085 RESID 47 (H): CB 29.209 29.209 30.492 -1.283 RESID 48 (C): N 118.214 118.214 119.257 -1.043 RESID 48 (C): HA 4.902 4.902 4.686 0.216 RESID 48 (C): C 174.988 174.988 174.935 0.053 RESID 48 (C): CA 57.439 57.439 57.860 -0.421 RESID 48 (C): CB 28.038 28.038 30.843 -2.805 RESID 48 (C): H 7.823 7.823 7.854 -0.031 RESID 49 (E): N 122.478 122.478 125.367 -2.889 RESID 49 (E): HA 3.718 3.718 4.023 -0.305 RESID 49 (E): C 177.607 177.607 177.549 0.058 RESID 49 (E): CA 60.496 60.496 58.591 1.905 RESID 49 (E): CB 29.391 29.391 29.308 0.083 RESID 49 (E): H 8.524 8.524 9.077 -0.553 RESID 50 (E): N 118.424 118.424 118.361 0.063 RESID 50 (E): HA 4.035 4.035 4.044 -0.009 RESID 50 (E): C 178.942 178.942 178.733 0.209 RESID 50 (E): CA 59.341 59.341 59.176 0.165 RESID 50 (E): CB 28.492 28.492 28.765 -0.273 RESID 50 (E): H 9.192 9.192 8.903 0.289 RESID 51 (F): N 117.631 117.631 116.735 0.896 RESID 51 (F): HA 4.345 4.345 4.625 -0.280 RESID 51 (F): C 179.013 179.013 178.404 0.609 RESID 51 (F): CA 59.916 59.916 61.031 -1.115 RESID 51 (F): CB 38.425 38.425 38.632 -0.207 RESID 51 (F): H 7.350 7.350 7.694 -0.344 RESID 52 (I): N 123.512 123.512 119.478 4.034 RESID 52 (I): HA 3.260 3.260 3.848 -0.588 RESID 52 (I): C 177.036 177.036 177.755 -0.719 RESID 52 (I): CA 65.356 65.356 64.405 0.951 RESID 52 (I): CB 38.172 38.172 37.533 0.639 RESID 52 (I): H 7.625 7.625 7.858 -0.233 RESID 53 (D): N 120.257 120.257 120.283 -0.026 RESID 53 (D): HA 4.302 4.302 4.368 -0.066 RESID 53 (D): C 179.243 179.243 178.329 0.914 RESID 53 (D): CA 57.343 57.343 58.046 -0.703 RESID 53 (D): CB 40.085 40.085 41.024 -0.939 RESID 53 (D): H 8.144 8.144 8.224 -0.080 RESID 54 (E): N 119.707 119.707 119.264 0.443 RESID 54 (E): HA 3.944 3.944 4.060 -0.116 RESID 54 (E): C 178.652 178.652 178.719 -0.067 RESID 54 (E): CA 59.071 59.071 58.682 0.389 RESID 54 (E): CB 29.765 29.765 29.213 0.552 RESID 54 (E): H 7.875 7.875 7.878 -0.003 RESID 55 (F): N 120.573 120.573 122.669 -2.096 RESID 55 (F): HA 4.138 4.138 4.285 -0.147 RESID 55 (F): C 177.460 177.460 176.946 0.514 RESID 55 (F): CA 61.425 61.425 60.740 0.685 RESID 55 (F): CB 39.347 39.347 39.252 0.095 RESID 55 (F): H 7.784 7.784 8.160 -0.376 RESID 56 (N): N 117.284 117.284 116.860 0.424 RESID 56 (N): HA 4.349 4.349 4.208 0.141 RESID 56 (N): C 177.227 177.227 177.212 0.015 RESID 56 (N): CA 54.592 54.592 55.561 -0.969 RESID 56 (N): CB 37.947 37.947 38.553 -0.607 RESID 56 (N): H 8.563 8.563 8.191 0.372 RESID 57 (G): N 107.640 107.640 107.651 -0.011 RESID 57 (G): C 174.906 174.906 175.517 -0.611 RESID 57 (G): CA 46.079 46.079 46.662 -0.583 RESID 57 (G): H 7.890 7.890 7.666 0.224 RESID 58 (L): N 120.735 120.735 118.670 2.065 RESID 58 (L): HA 4.110 4.110 4.232 -0.122 RESID 58 (L): C 177.607 177.607 178.536 -0.929 RESID 58 (L): CA 55.836 55.836 57.056 -1.220 RESID 58 (L): CB 42.340 42.340 41.166 1.174 RESID 58 (L): H 7.528 7.528 7.899 -0.371 RESID 59 (H): N 118.359 118.359 120.194 -1.835 RESID 59 (H): HA 4.417 4.417 4.372 0.045 RESID 59 (H): C 175.499 175.499 176.364 -0.865 RESID 59 (H): CA 56.604 56.604 58.987 -2.383 RESID 59 (H): CB 30.480 30.480 30.373 0.107 RESID 59 (H): H 7.875 7.875 8.436 -0.561 RESID 60 (M): N 120.255 120.255 116.005 4.250 RESID 60 (M): HA 4.365 4.365 4.466 -0.101 RESID 60 (M): CA 55.643 55.643 55.719 -0.076 RESID 60 (M): CB 32.684 32.684 32.736 -0.052 RESID 60 (M): H 7.884 7.884 7.690 0.194 RESID 62 (K): HA 4.301 4.301 3.944 0.357 RESID 62 (K): C 176.168 176.168 176.718 -0.550 RESID 62 (K): CA 56.312 56.312 58.767 -2.455 RESID 62 (K): CB 32.975 32.975 30.262 2.713 RESID 63 (D): N 121.259 121.259 122.847 -1.588 RESID 63 (D): HA 4.540 4.540 4.586 -0.046 RESID 63 (D): C 175.024 175.024 175.523 -0.499 RESID 63 (D): CA 54.569 54.569 54.466 0.103 RESID 63 (D): CB 41.120 41.120 41.703 -0.583 RESID 63 (D): H 8.263 8.263 8.194 0.069 N HA C CA CB H RESID 4 (G): ----- ----- 0.034 0.717 ----- ----- RESID 5 (D): 2.445 0.205 -1.059 -0.995 0.168 -0.293 RESID 6 (L): -0.179 -0.086 0.165 1.573 2.357 0.246 RESID 7 (Y): 0.830 0.716 -0.769 -3.811 0.110 1.045 RESID 8 (E): 7.000 0.381 1.036 -0.212 1.245 1.327 RESID 9 (V): 3.744 -1.315 -0.540 1.689 1.023 0.434 RESID 10 (E): -3.646 -0.078 -0.875 -0.600 0.602 0.287 RESID 11 (R): -0.387 -0.681 -1.585 -0.541 0.348 -0.265 RESID 12 (I): 0.662 -0.100 -0.784 -0.999 -0.117 -0.492 RESID 13 (V): -3.915 -0.016 -0.791 -1.547 0.721 0.125 RESID 14 (D): 2.989 -0.221 -0.332 -0.058 0.216 -0.749 RESID 15 (K): -0.374 1.092 -0.505 0.562 2.625 1.115 RESID 16 (R): 3.570 0.475 -1.192 -0.675 0.262 0.792 RESID 17 (K): 1.754 -0.468 0.528 0.204 0.078 0.190 RESID 18 (N): -1.332 0.196 ----- -3.518 -0.778 0.305 RESID 19 (K): ----- -0.107 -0.085 0.106 -0.018 ----- RESID 20 (K): -0.827 -0.127 0.051 0.662 -0.041 -0.443 RESID 21 (G): -1.923 ----- -0.515 -0.452 ----- 0.293 RESID 22 (K): 0.926 -0.109 -1.258 -1.585 0.223 -0.301 RESID 23 (W): -2.848 0.206 -0.171 -0.966 2.140 -0.536 RESID 24 (E): -2.065 -0.326 -0.943 -0.818 -1.114 0.524 RESID 25 (Y): -1.278 0.284 -1.296 0.128 0.188 -0.221 RESID 26 (L): 1.926 -1.006 -1.589 -1.576 -2.119 -0.432 RESID 27 (I): 3.012 -0.903 -1.320 0.068 -1.701 -0.350 RESID 28 (R): 1.889 -0.220 -0.450 -2.681 -3.790 -1.239 RESID 29 (W): 10.615 -0.467 0.491 1.816 -0.268 0.396 RESID 30 (K): 1.486 0.053 0.122 -0.022 0.206 0.485 RESID 31 (G): -1.058 ----- -0.791 -0.388 ----- -0.391 RESID 32 (Y): -0.949 -0.120 -1.546 -1.248 -0.150 0.460 RESID 33 (G): -1.434 ----- ----- -2.542 ----- -0.012 RESID 34 (S): ----- 0.250 -0.031 -1.272 0.339 ----- RESID 35 (T): -0.895 -0.136 0.286 -0.099 0.167 0.026 RESID 36 (E): -1.064 0.284 -1.203 -0.379 -0.241 0.292 RESID 37 (D): 0.995 0.731 1.976 0.599 -0.283 -0.248 RESID 38 (T): -5.845 0.522 0.637 -0.580 1.391 -0.291 RESID 39 (W): -4.912 -0.327 0.805 1.444 1.362 -0.085 RESID 40 (E): -0.230 0.274 ----- -1.663 0.952 0.847 RESID 41 (P): ----- 0.073 0.211 -1.256 0.256 ----- RESID 42 (E): -6.385 -0.016 -0.938 0.381 0.772 -0.139 RESID 43 (H): -2.824 0.276 0.758 0.164 -0.383 -0.684 RESID 44 (H): 4.424 0.119 0.548 -0.154 -1.492 -0.037 RESID 45 (L): 0.456 0.327 1.183 -3.246 -0.815 0.121 RESID 46 (L): 6.242 -0.353 ----- 3.045 -2.881 0.165 RESID 47 (H): ----- 0.323 0.977 -1.085 -1.283 ----- RESID 48 (C): -1.043 0.216 0.053 -0.421 -2.805 -0.031 RESID 49 (E): -2.889 -0.305 0.058 1.905 0.083 -0.553 RESID 50 (E): 0.063 -0.009 0.209 0.165 -0.273 0.289 RESID 51 (F): 0.896 -0.280 0.609 -1.115 -0.207 -0.344 RESID 52 (I): 4.034 -0.588 -0.719 0.951 0.639 -0.233 RESID 53 (D): -0.026 -0.066 0.914 -0.703 -0.939 -0.080 RESID 54 (E): 0.443 -0.116 -0.067 0.389 0.552 -0.003 RESID 55 (F): -2.096 -0.147 0.514 0.685 0.095 -0.376 RESID 56 (N): 0.424 0.141 0.015 -0.969 -0.607 0.372 RESID 57 (G): -0.011 ----- -0.611 -0.583 ----- 0.224 RESID 58 (L): 2.065 -0.122 -0.929 -1.220 1.174 -0.371 RESID 59 (H): -1.835 0.045 -0.865 -2.383 0.107 -0.561 RESID 60 (M): 4.250 -0.101 ----- -0.076 -0.052 0.194 RESID 62 (K): ----- 0.357 -0.550 -2.455 2.713 ----- RESID 63 (D): -1.588 -0.046 -0.499 0.103 -0.583 0.069 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 53 Average Difference: -0.251 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 65 Average Difference: 0.014 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 54 Average Difference: 0.234 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 60 Average Difference: 0.450 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 55 Average Difference: 0.025 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 53 Average Difference: -0.016 +/- 0.492 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.038 0.219 RESID 2 (A): CA 52.527 52.527 52.528 -0.001 RESID 2 (A): CB 19.363 19.363 18.162 1.201 RESID 4 (G): C 173.756 173.756 174.841 -1.085 RESID 4 (G): CA 45.291 45.291 46.598 -1.307 RESID 5 (D): N 120.203 120.203 124.868 -4.665 RESID 5 (D): HA 4.451 4.451 4.703 -0.252 RESID 5 (D): C 175.671 175.671 177.195 -1.524 RESID 5 (D): CA 54.422 54.422 55.886 -1.464 RESID 5 (D): CB 41.179 41.179 41.722 -0.543 RESID 5 (D): H 8.028 8.028 8.465 -0.437 RESID 6 (L): N 121.200 121.200 122.199 -0.999 RESID 6 (L): HA 4.135 4.135 4.596 -0.461 RESID 6 (L): C 176.638 176.638 176.132 0.506 RESID 6 (L): CA 55.097 55.097 53.891 1.206 RESID 6 (L): CB 42.364 42.364 39.959 2.405 RESID 6 (L): H 7.873 7.873 7.517 0.356 RESID 7 (Y): N 121.938 121.938 122.361 -0.423 RESID 7 (Y): HA 4.631 4.631 4.332 0.299 RESID 7 (Y): C 175.047 175.047 176.787 -1.740 RESID 7 (Y): CA 57.261 57.261 57.680 -0.419 RESID 7 (Y): CB 38.921 38.921 39.303 -0.382 RESID 7 (Y): H 8.011 8.011 7.745 0.266 RESID 8 (E): N 122.393 122.393 122.271 0.122 RESID 8 (E): HA 4.769 4.769 4.284 0.485 RESID 8 (E): C 175.583 175.583 176.038 -0.455 RESID 8 (E): CA 54.988 54.988 56.794 -1.806 RESID 8 (E): CB 32.551 32.551 28.971 3.580 RESID 8 (E): H 9.047 9.047 8.765 0.282 RESID 9 (V): N 126.546 126.546 122.520 4.026 RESID 9 (V): HA 3.092 3.092 4.308 -1.216 RESID 9 (V): C 175.170 175.170 175.661 -0.491 RESID 9 (V): CA 64.309 64.309 62.066 2.243 RESID 9 (V): CB 32.983 32.983 32.877 0.106 RESID 9 (V): H 8.677 8.677 8.032 0.645 RESID 10 (E): N 126.674 126.674 128.714 -2.040 RESID 10 (E): HA 4.234 4.234 4.396 -0.162 RESID 10 (E): C 175.505 175.505 176.435 -0.930 RESID 10 (E): CA 57.459 57.459 57.847 -0.388 RESID 10 (E): CB 31.296 31.296 30.714 0.582 RESID 10 (E): H 9.120 9.120 8.750 0.370 RESID 11 (R): N 111.321 111.321 112.439 -1.118 RESID 11 (R): HA 4.115 4.115 4.917 -0.802 RESID 11 (R): C 172.330 172.330 174.504 -2.174 RESID 11 (R): CA 54.723 54.723 55.466 -0.743 RESID 11 (R): CB 32.309 32.309 32.130 0.179 RESID 11 (R): H 7.476 7.476 7.744 -0.268 RESID 12 (I): N 120.610 120.610 119.980 0.630 RESID 12 (I): HA 4.085 4.085 4.128 -0.043 RESID 12 (I): C 175.353 175.353 176.126 -0.773 RESID 12 (I): CA 60.515 60.515 62.367 -1.851 RESID 12 (I): CB 38.338 38.338 38.017 0.320 RESID 12 (I): H 8.295 8.295 8.712 -0.417 RESID 13 (V): N 122.026 122.026 126.477 -4.451 RESID 13 (V): HA 4.047 4.047 3.999 0.048 RESID 13 (V): C 175.311 175.311 175.783 -0.472 RESID 13 (V): CA 62.460 62.460 65.410 -2.950 RESID 13 (V): CB 33.344 33.344 32.862 0.482 RESID 13 (V): H 8.939 8.939 8.783 0.156 RESID 14 (D): N 117.407 117.407 113.642 3.765 RESID 14 (D): HA 4.776 4.776 4.787 -0.011 RESID 14 (D): C 173.374 173.374 173.531 -0.157 RESID 14 (D): CA 53.034 53.034 53.075 -0.041 RESID 14 (D): CB 43.749 43.749 43.318 0.431 RESID 14 (D): H 7.236 7.236 7.917 -0.681 RESID 15 (K): N 118.628 118.628 118.742 -0.114 RESID 15 (K): HA 5.517 5.517 4.409 1.108 RESID 15 (K): C 173.885 173.885 174.573 -0.688 RESID 15 (K): CA 55.716 55.716 54.995 0.721 RESID 15 (K): CB 37.575 37.575 34.929 2.646 RESID 15 (K): H 9.430 9.430 8.157 1.273 RESID 16 (R): N 120.175 120.175 116.626 3.549 RESID 16 (R): HA 4.872 4.872 4.471 0.401 RESID 16 (R): C 172.365 172.365 173.455 -1.090 RESID 16 (R): CA 54.680 54.680 54.847 -0.167 RESID 16 (R): CB 32.460 32.460 31.397 1.063 RESID 16 (R): H 9.326 9.326 8.653 0.673 RESID 17 (K): N 122.374 122.374 119.614 2.760 RESID 17 (K): HA 4.306 4.306 5.001 -0.695 RESID 17 (K): C 176.978 176.978 176.353 0.625 RESID 17 (K): CA 54.557 54.557 54.342 0.215 RESID 17 (K): CB 33.310 33.310 33.952 -0.642 RESID 17 (K): H 8.480 8.480 8.302 0.178 RESID 18 (N): N 123.092 123.092 121.156 1.936 RESID 18 (N): HA 4.482 4.482 4.662 -0.180 RESID 18 (N): CA 50.611 50.611 52.729 -2.118 RESID 18 (N): CB 39.055 39.055 40.288 -1.233 RESID 18 (N): H 8.736 8.736 8.496 0.240 RESID 19 (K): HA 3.939 3.939 4.047 -0.108 RESID 19 (K): C 177.548 177.548 177.499 0.049 RESID 19 (K): CA 58.543 58.543 58.598 -0.055 RESID 19 (K): CB 31.933 31.933 32.126 -0.193 RESID 20 (K): N 117.362 117.362 117.688 -0.326 RESID 20 (K): HA 4.262 4.262 4.315 -0.053 RESID 20 (K): C 176.514 176.514 176.059 0.455 RESID 20 (K): CA 55.489 55.489 56.122 -0.633 RESID 20 (K): CB 32.105 32.105 32.951 -0.846 RESID 20 (K): H 7.491 7.491 8.222 -0.731 RESID 21 (G): N 107.275 107.275 107.922 -0.647 RESID 21 (G): C 173.503 173.503 173.592 -0.089 RESID 21 (G): CA 45.413 45.413 44.836 0.577 RESID 21 (G): H 7.966 7.966 7.568 0.398 RESID 22 (K): N 119.753 119.753 119.131 0.622 RESID 22 (K): HA 4.380 4.380 4.607 -0.227 RESID 22 (K): C 175.319 175.319 176.620 -1.301 RESID 22 (K): CA 53.197 53.197 55.391 -2.194 RESID 22 (K): CB 33.531 33.531 33.429 0.102 RESID 22 (K): H 7.457 7.457 7.906 -0.449 RESID 23 (W): N 120.227 120.227 123.066 -2.839 RESID 23 (W): HA 4.837 4.837 4.612 0.225 RESID 23 (W): C 176.246 176.246 175.969 0.277 RESID 23 (W): CA 57.338 57.338 56.968 0.370 RESID 23 (W): CB 31.142 31.142 28.938 2.204 RESID 23 (W): H 8.564 8.564 8.937 -0.373 RESID 24 (E): N 120.044 120.044 120.850 -0.806 RESID 24 (E): HA 4.921 4.921 5.038 -0.117 RESID 24 (E): C 174.505 174.505 175.446 -0.941 RESID 24 (E): CA 54.223 54.223 54.418 -0.195 RESID 24 (E): CB 33.711 33.711 33.305 0.406 RESID 24 (E): H 9.257 9.257 8.706 0.551 RESID 25 (Y): N 118.993 118.993 121.007 -2.014 RESID 25 (Y): HA 5.017 5.017 4.589 0.428 RESID 25 (Y): C 173.068 173.068 174.483 -1.415 RESID 25 (Y): CA 57.173 57.173 56.982 0.191 RESID 25 (Y): CB 41.873 41.873 41.007 0.866 RESID 25 (Y): H 9.119 9.119 9.321 -0.202 RESID 26 (L): N 128.028 128.028 126.364 1.664 RESID 26 (L): HA 3.632 3.632 4.705 -1.073 RESID 26 (L): C 173.813 173.813 175.443 -1.630 RESID 26 (L): CA 53.371 53.371 54.837 -1.466 RESID 26 (L): CB 39.946 39.946 41.962 -2.016 RESID 26 (L): H 7.788 7.788 8.212 -0.424 RESID 27 (I): N 130.050 130.050 126.410 3.640 RESID 27 (I): HA 3.604 3.604 4.493 -0.889 RESID 27 (I): C 173.398 173.398 174.467 -1.069 RESID 27 (I): CA 58.760 58.760 58.451 0.309 RESID 27 (I): CB 38.186 38.186 39.661 -1.475 RESID 27 (I): H 8.752 8.752 9.111 -0.359 RESID 28 (R): N 123.071 123.071 121.092 1.979 RESID 28 (R): HA 4.474 4.474 4.575 -0.101 RESID 28 (R): C 174.476 174.476 174.431 0.045 RESID 28 (R): CA 52.104 52.104 54.376 -2.272 RESID 28 (R): CB 29.007 29.007 32.752 -3.745 RESID 28 (R): H 7.453 7.453 8.858 -1.405 RESID 29 (W): N 132.787 132.787 120.708 12.079 RESID 29 (W): HA 4.731 4.731 4.944 -0.213 RESID 29 (W): C 176.623 176.623 175.099 1.524 RESID 29 (W): CA 55.653 55.653 53.699 1.954 RESID 29 (W): CB 31.065 31.065 31.079 -0.014 RESID 29 (W): H 9.197 9.197 7.870 1.327 RESID 30 (K): N 122.843 122.843 122.378 0.465 RESID 30 (K): HA 4.212 4.212 3.977 0.235 RESID 30 (K): C 177.688 177.688 177.994 -0.306 RESID 30 (K): CA 58.203 58.203 58.611 -0.408 RESID 30 (K): CB 33.152 33.152 32.977 0.175 RESID 30 (K): H 9.134 9.134 8.486 0.648 RESID 31 (G): N 113.057 113.057 111.415 1.642 RESID 31 (G): C 173.562 173.562 173.190 0.372 RESID 31 (G): CA 44.973 44.973 44.962 0.012 RESID 31 (G): H 8.646 8.646 8.832 -0.186 RESID 32 (Y): N 119.993 119.993 120.800 -0.807 RESID 32 (Y): HA 4.620 4.620 4.855 -0.235 RESID 32 (Y): C 175.254 175.254 175.035 0.219 RESID 32 (Y): CA 57.742 57.742 56.450 1.292 RESID 32 (Y): CB 40.377 40.377 40.954 -0.577 RESID 32 (Y): H 8.119 8.119 7.806 0.313 RESID 33 (G): N 106.930 106.930 108.110 -1.180 RESID 33 (G): CA 44.052 44.052 44.931 -0.879 RESID 33 (G): H 8.510 8.510 8.486 0.024 RESID 34 (S): HA 4.437 4.437 4.253 0.184 RESID 34 (S): C 176.594 176.594 176.872 -0.278 RESID 34 (S): CA 60.033 60.033 61.144 -1.111 RESID 34 (S): CB 63.310 63.310 63.026 0.284 RESID 35 (T): N 113.722 113.722 115.586 -1.864 RESID 35 (T): HA 4.117 4.117 4.158 -0.041 RESID 35 (T): C 175.474 175.474 175.555 -0.081 RESID 35 (T): CA 63.751 63.751 64.314 -0.563 RESID 35 (T): CB 68.542 68.542 68.734 -0.192 RESID 35 (T): H 7.788 7.788 8.152 -0.364 RESID 36 (E): N 120.073 120.073 121.159 -1.086 RESID 36 (E): HA 4.386 4.386 3.997 0.389 RESID 36 (E): C 175.013 175.013 175.949 -0.936 RESID 36 (E): CA 55.865 55.865 56.999 -1.134 RESID 36 (E): CB 29.794 29.794 29.733 0.061 RESID 36 (E): H 7.825 7.825 7.562 0.263 RESID 37 (D): N 121.647 121.647 119.233 2.414 RESID 37 (D): HA 5.075 5.075 4.231 0.844 RESID 37 (D): C 178.071 178.071 175.977 2.094 RESID 37 (D): CA 55.606 55.606 54.800 0.806 RESID 37 (D): CB 39.712 39.712 39.090 0.622 RESID 37 (D): H 7.386 7.386 7.903 -0.517 RESID 38 (T): N 111.963 111.963 114.711 -2.748 RESID 38 (T): HA 4.675 4.675 4.462 0.213 RESID 38 (T): C 173.399 173.399 173.903 -0.504 RESID 38 (T): CA 59.483 59.483 60.611 -1.128 RESID 38 (T): CB 71.810 71.810 70.418 1.392 RESID 38 (T): H 7.821 7.821 8.306 -0.485 RESID 39 (W): N 123.340 123.340 126.358 -3.018 RESID 39 (W): HA 4.835 4.835 5.157 -0.322 RESID 39 (W): C 177.090 177.090 174.929 2.161 RESID 39 (W): CA 56.443 56.443 54.090 2.353 RESID 39 (W): CB 29.574 29.574 28.072 1.502 RESID 39 (W): H 8.546 8.546 8.288 0.258 RESID 40 (E): N 124.822 124.822 124.674 0.148 RESID 40 (E): HA 5.196 5.196 4.854 0.342 RESID 40 (E): CA 51.859 51.859 52.693 -0.834 RESID 40 (E): CB 31.934 31.934 31.073 0.861 RESID 40 (E): H 9.710 9.710 8.543 1.167 RESID 41 (P): HA 4.783 4.783 4.975 -0.192 RESID 41 (P): C 178.201 178.201 178.147 0.054 RESID 41 (P): CA 62.030 62.030 62.642 -0.612 RESID 41 (P): CB 32.833 32.833 33.298 -0.465 RESID 42 (E): N 118.959 118.959 122.828 -3.869 RESID 42 (E): HA 3.984 3.984 4.091 -0.107 RESID 42 (E): C 177.841 177.841 178.556 -0.715 RESID 42 (E): CA 60.156 60.156 60.026 0.130 RESID 42 (E): CB 30.554 30.554 29.627 0.927 RESID 42 (E): H 8.531 8.531 8.544 -0.013 RESID 43 (H): N 113.679 113.679 114.000 -0.321 RESID 43 (H): HA 4.592 4.592 4.489 0.103 RESID 43 (H): C 176.547 176.547 175.811 0.736 RESID 43 (H): CA 58.187 58.187 58.252 -0.065 RESID 43 (H): CB 29.362 29.362 29.715 -0.353 RESID 43 (H): H 7.998 7.998 8.562 -0.564 RESID 44 (H): N 119.428 119.428 116.199 3.229 RESID 44 (H): HA 4.886 4.886 4.808 0.078 RESID 44 (H): C 175.566 175.566 175.349 0.217 RESID 44 (H): CA 55.392 55.392 54.593 0.799 RESID 44 (H): CB 30.049 30.049 31.307 -1.258 RESID 44 (H): H 7.755 7.755 7.759 -0.004 RESID 45 (L): N 119.789 119.789 119.170 0.619 RESID 45 (L): HA 4.580 4.580 4.331 0.249 RESID 45 (L): C 176.926 176.926 175.649 1.277 RESID 45 (L): CA 53.930 53.930 56.661 -2.731 RESID 45 (L): CB 42.010 42.010 43.179 -1.169 RESID 45 (L): H 7.601 7.601 7.483 0.118 RESID 46 (L): N 121.462 121.462 115.029 6.433 RESID 46 (L): HA 4.100 4.100 4.377 -0.277 RESID 46 (L): CA 56.925 56.925 54.799 2.126 RESID 46 (L): CB 41.703 41.703 44.047 -2.344 RESID 46 (L): H 7.696 7.696 7.519 0.177 RESID 47 (H): HA 4.742 4.742 4.483 0.259 RESID 47 (H): C 175.940 175.940 174.751 1.189 RESID 47 (H): CA 56.483 56.483 57.809 -1.326 RESID 47 (H): CB 29.209 29.209 30.340 -1.131 RESID 48 (C): N 118.214 118.214 119.534 -1.320 RESID 48 (C): HA 4.902 4.902 4.664 0.238 RESID 48 (C): C 174.988 174.988 175.254 -0.266 RESID 48 (C): CA 57.439 57.439 57.144 0.295 RESID 48 (C): CB 28.038 28.038 28.985 -0.947 RESID 48 (C): H 7.823 7.823 7.997 -0.174 RESID 49 (E): N 122.478 122.478 126.474 -3.996 RESID 49 (E): HA 3.718 3.718 4.010 -0.292 RESID 49 (E): C 177.607 177.607 177.531 0.076 RESID 49 (E): CA 60.496 60.496 58.529 1.966 RESID 49 (E): CB 29.391 29.391 29.409 -0.018 RESID 49 (E): H 8.524 8.524 9.126 -0.602 RESID 50 (E): N 118.424 118.424 118.748 -0.324 RESID 50 (E): HA 4.035 4.035 3.986 0.049 RESID 50 (E): C 178.942 178.942 178.648 0.294 RESID 50 (E): CA 59.341 59.341 59.191 0.150 RESID 50 (E): CB 28.492 28.492 29.129 -0.637 RESID 50 (E): H 9.192 9.192 8.828 0.364 RESID 51 (F): N 117.631 117.631 117.024 0.607 RESID 51 (F): HA 4.345 4.345 4.286 0.059 RESID 51 (F): C 179.013 179.013 177.923 1.090 RESID 51 (F): CA 59.916 59.916 61.356 -1.440 RESID 51 (F): CB 38.425 38.425 38.755 -0.330 RESID 51 (F): H 7.350 7.350 7.678 -0.328 RESID 52 (I): N 123.512 123.512 119.514 3.998 RESID 52 (I): HA 3.260 3.260 3.661 -0.401 RESID 52 (I): C 177.036 177.036 177.723 -0.687 RESID 52 (I): CA 65.356 65.356 64.696 0.660 RESID 52 (I): CB 38.172 38.172 37.438 0.734 RESID 52 (I): H 7.625 7.625 7.781 -0.156 RESID 53 (D): N 120.257 120.257 119.713 0.544 RESID 53 (D): HA 4.302 4.302 4.346 -0.044 RESID 53 (D): C 179.243 179.243 178.570 0.673 RESID 53 (D): CA 57.343 57.343 57.816 -0.473 RESID 53 (D): CB 40.085 40.085 41.035 -0.950 RESID 53 (D): H 8.144 8.144 8.067 0.077 RESID 54 (E): N 119.707 119.707 119.763 -0.056 RESID 54 (E): HA 3.944 3.944 4.050 -0.106 RESID 54 (E): C 178.652 178.652 178.563 0.089 RESID 54 (E): CA 59.071 59.071 58.952 0.119 RESID 54 (E): CB 29.765 29.765 29.673 0.092 RESID 54 (E): H 7.875 7.875 7.874 0.001 RESID 55 (F): N 120.573 120.573 120.420 0.153 RESID 55 (F): HA 4.138 4.138 4.272 -0.134 RESID 55 (F): C 177.460 177.460 177.063 0.397 RESID 55 (F): CA 61.425 61.425 61.333 0.092 RESID 55 (F): CB 39.347 39.347 39.186 0.161 RESID 55 (F): H 7.784 7.784 8.265 -0.481 RESID 56 (N): N 117.284 117.284 116.650 0.634 RESID 56 (N): HA 4.349 4.349 4.415 -0.066 RESID 56 (N): C 177.227 177.227 177.136 0.091 RESID 56 (N): CA 54.592 54.592 55.262 -0.670 RESID 56 (N): CB 37.947 37.947 38.595 -0.648 RESID 56 (N): H 8.563 8.563 7.948 0.615 RESID 57 (G): N 107.640 107.640 106.520 1.120 RESID 57 (G): C 174.906 174.906 175.441 -0.535 RESID 57 (G): CA 46.079 46.079 46.666 -0.587 RESID 57 (G): H 7.890 7.890 7.620 0.270 RESID 58 (L): N 120.735 120.735 115.793 4.942 RESID 58 (L): HA 4.110 4.110 4.453 -0.343 RESID 58 (L): C 177.607 177.607 177.389 0.218 RESID 58 (L): CA 55.836 55.836 56.245 -0.409 RESID 58 (L): CB 42.340 42.340 42.088 0.252 RESID 58 (L): H 7.528 7.528 7.753 -0.225 RESID 59 (H): N 118.359 118.359 116.648 1.711 RESID 59 (H): HA 4.417 4.417 4.550 -0.133 RESID 59 (H): C 175.499 175.499 173.634 1.865 RESID 59 (H): CA 56.604 56.604 55.840 0.764 RESID 59 (H): CB 30.480 30.480 31.273 -0.793 RESID 59 (H): H 7.875 7.875 7.893 -0.018 RESID 60 (M): N 120.255 120.255 118.971 1.284 RESID 60 (M): HA 4.365 4.365 4.561 -0.196 RESID 60 (M): CA 55.643 55.643 54.135 1.508 RESID 60 (M): CB 32.684 32.684 35.280 -2.596 RESID 60 (M): H 7.884 7.884 7.391 0.493 RESID 62 (K): HA 4.301 4.301 4.069 0.232 RESID 62 (K): C 176.168 176.168 175.113 1.055 RESID 62 (K): CA 56.312 56.312 56.677 -0.365 RESID 62 (K): CB 32.975 32.975 32.431 0.544 RESID 63 (D): N 121.259 121.259 124.031 -2.772 RESID 63 (D): HA 4.540 4.540 4.732 -0.192 RESID 63 (D): C 175.024 175.024 176.019 -0.995 RESID 63 (D): CA 54.569 54.569 54.273 0.296 RESID 63 (D): CB 41.120 41.120 40.369 0.751 RESID 63 (D): H 8.263 8.263 8.820 -0.557 N HA C CA CB H RESID 4 (G): ----- ----- -1.085 -1.307 ----- ----- RESID 5 (D): -4.665 -0.252 -1.524 -1.464 -0.543 -0.437 RESID 6 (L): -0.999 -0.461 0.506 1.206 2.405 0.356 RESID 7 (Y): -0.423 0.299 -1.740 -0.419 -0.382 0.266 RESID 8 (E): 0.122 0.485 -0.455 -1.806 3.580 0.282 RESID 9 (V): 4.026 -1.216 -0.491 2.243 0.106 0.645 RESID 10 (E): -2.040 -0.162 -0.930 -0.388 0.582 0.370 RESID 11 (R): -1.118 -0.802 -2.174 -0.743 0.179 -0.268 RESID 12 (I): 0.630 -0.043 -0.773 -1.851 0.320 -0.417 RESID 13 (V): -4.451 0.048 -0.472 -2.950 0.482 0.156 RESID 14 (D): 3.765 -0.011 -0.157 -0.041 0.431 -0.681 RESID 15 (K): -0.114 1.108 -0.688 0.721 2.646 1.273 RESID 16 (R): 3.549 0.401 -1.090 -0.167 1.063 0.673 RESID 17 (K): 2.760 -0.695 0.625 0.215 -0.642 0.178 RESID 18 (N): 1.936 -0.180 ----- -2.118 -1.233 0.240 RESID 19 (K): ----- -0.108 0.049 -0.055 -0.193 ----- RESID 20 (K): -0.326 -0.053 0.455 -0.633 -0.846 -0.731 RESID 21 (G): -0.647 ----- -0.089 0.577 ----- 0.398 RESID 22 (K): 0.622 -0.227 -1.301 -2.194 0.102 -0.449 RESID 23 (W): -2.839 0.225 0.277 0.370 2.204 -0.373 RESID 24 (E): -0.806 -0.117 -0.941 -0.195 0.406 0.551 RESID 25 (Y): -2.014 0.428 -1.415 0.191 0.866 -0.202 RESID 26 (L): 1.664 -1.073 -1.630 -1.466 -2.016 -0.424 RESID 27 (I): 3.640 -0.889 -1.069 0.309 -1.475 -0.359 RESID 28 (R): 1.979 -0.101 0.045 -2.272 -3.745 -1.405 RESID 29 (W): 12.079 -0.213 1.524 1.954 -0.014 1.327 RESID 30 (K): 0.465 0.235 -0.306 -0.408 0.175 0.648 RESID 31 (G): 1.642 ----- 0.372 0.012 ----- -0.186 RESID 32 (Y): -0.807 -0.235 0.219 1.292 -0.577 0.313 RESID 33 (G): -1.180 ----- ----- -0.879 ----- 0.024 RESID 34 (S): ----- 0.184 -0.278 -1.111 0.284 ----- RESID 35 (T): -1.864 -0.041 -0.081 -0.563 -0.192 -0.364 RESID 36 (E): -1.086 0.389 -0.936 -1.134 0.061 0.263 RESID 37 (D): 2.414 0.844 2.094 0.806 0.622 -0.517 RESID 38 (T): -2.748 0.213 -0.504 -1.128 1.392 -0.485 RESID 39 (W): -3.018 -0.322 2.161 2.353 1.502 0.258 RESID 40 (E): 0.148 0.342 ----- -0.834 0.861 1.167 RESID 41 (P): ----- -0.192 0.054 -0.612 -0.465 ----- RESID 42 (E): -3.869 -0.107 -0.715 0.130 0.927 -0.013 RESID 43 (H): -0.321 0.103 0.736 -0.065 -0.353 -0.564 RESID 44 (H): 3.229 0.078 0.217 0.799 -1.258 -0.004 RESID 45 (L): 0.619 0.249 1.277 -2.731 -1.169 0.118 RESID 46 (L): 6.433 -0.277 ----- 2.126 -2.344 0.177 RESID 47 (H): ----- 0.259 1.189 -1.326 -1.131 ----- RESID 48 (C): -1.320 0.238 -0.266 0.295 -0.947 -0.174 RESID 49 (E): -3.996 -0.292 0.076 1.966 -0.018 -0.602 RESID 50 (E): -0.324 0.049 0.294 0.150 -0.637 0.364 RESID 51 (F): 0.607 0.059 1.090 -1.440 -0.330 -0.328 RESID 52 (I): 3.998 -0.401 -0.687 0.660 0.734 -0.156 RESID 53 (D): 0.544 -0.044 0.673 -0.473 -0.950 0.077 RESID 54 (E): -0.056 -0.106 0.089 0.119 0.092 0.001 RESID 55 (F): 0.153 -0.134 0.397 0.092 0.161 -0.481 RESID 56 (N): 0.634 -0.066 0.091 -0.670 -0.648 0.615 RESID 57 (G): 1.120 ----- -0.535 -0.587 ----- 0.270 RESID 58 (L): 4.942 -0.343 0.218 -0.409 0.252 -0.225 RESID 59 (H): 1.711 -0.133 1.865 0.764 -0.793 -0.018 RESID 60 (M): 1.284 -0.196 ----- 1.508 -2.596 0.493 RESID 62 (K): ----- 0.232 1.055 -0.365 0.544 ----- RESID 63 (D): -2.772 -0.192 -0.995 0.296 0.751 -0.557 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 53 Average Difference: -0.432 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 65 Average Difference: 0.046 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 54 Average Difference: 0.105 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 60 Average Difference: 0.228 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 55 Average Difference: 0.010 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 53 Average Difference: -0.020 +/- 0.525 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.921 -0.664 RESID 2 (A): CA 52.527 52.527 51.030 1.497 RESID 2 (A): CB 19.363 19.363 20.951 -1.588 RESID 4 (G): C 173.756 173.756 174.535 -0.779 RESID 4 (G): CA 45.291 45.291 46.341 -1.050 RESID 5 (D): N 120.203 120.203 124.681 -4.478 RESID 5 (D): HA 4.451 4.451 4.009 0.442 RESID 5 (D): C 175.671 175.671 176.671 -1.000 RESID 5 (D): CA 54.422 54.422 54.323 0.099 RESID 5 (D): CB 41.179 41.179 40.977 0.202 RESID 5 (D): H 8.028 8.028 8.330 -0.302 RESID 6 (L): N 121.200 121.200 123.016 -1.816 RESID 6 (L): HA 4.135 4.135 4.553 -0.418 RESID 6 (L): C 176.638 176.638 176.487 0.151 RESID 6 (L): CA 55.097 55.097 53.702 1.395 RESID 6 (L): CB 42.364 42.364 39.754 2.610 RESID 6 (L): H 7.873 7.873 7.317 0.556 RESID 7 (Y): N 121.938 121.938 119.761 2.177 RESID 7 (Y): HA 4.631 4.631 4.002 0.629 RESID 7 (Y): C 175.047 175.047 176.574 -1.527 RESID 7 (Y): CA 57.261 57.261 61.510 -4.249 RESID 7 (Y): CB 38.921 38.921 38.458 0.463 RESID 7 (Y): H 8.011 8.011 6.655 1.356 RESID 8 (E): N 122.393 122.393 116.799 5.594 RESID 8 (E): HA 4.769 4.769 4.624 0.145 RESID 8 (E): C 175.583 175.583 174.753 0.830 RESID 8 (E): CA 54.988 54.988 55.536 -0.548 RESID 8 (E): CB 32.551 32.551 32.222 0.329 RESID 8 (E): H 9.047 9.047 8.299 0.748 RESID 9 (V): N 126.546 126.546 123.150 3.396 RESID 9 (V): HA 3.092 3.092 4.464 -1.372 RESID 9 (V): C 175.170 175.170 175.219 -0.049 RESID 9 (V): CA 64.309 64.309 60.323 3.986 RESID 9 (V): CB 32.983 32.983 32.638 0.345 RESID 9 (V): H 8.677 8.677 8.525 0.152 RESID 10 (E): N 126.674 126.674 127.474 -0.800 RESID 10 (E): HA 4.234 4.234 4.328 -0.094 RESID 10 (E): C 175.505 175.505 176.576 -1.071 RESID 10 (E): CA 57.459 57.459 58.664 -1.205 RESID 10 (E): CB 31.296 31.296 31.095 0.201 RESID 10 (E): H 9.120 9.120 8.756 0.364 RESID 11 (R): N 111.321 111.321 111.750 -0.429 RESID 11 (R): HA 4.115 4.115 4.631 -0.516 RESID 11 (R): C 172.330 172.330 174.007 -1.677 RESID 11 (R): CA 54.723 54.723 55.084 -0.361 RESID 11 (R): CB 32.309 32.309 31.765 0.544 RESID 11 (R): H 7.476 7.476 7.584 -0.108 RESID 12 (I): N 120.610 120.610 120.457 0.153 RESID 12 (I): HA 4.085 4.085 3.989 0.096 RESID 12 (I): C 175.353 175.353 176.309 -0.956 RESID 12 (I): CA 60.515 60.515 62.097 -1.582 RESID 12 (I): CB 38.338 38.338 37.573 0.765 RESID 12 (I): H 8.295 8.295 8.676 -0.381 RESID 13 (V): N 122.026 122.026 128.464 -6.438 RESID 13 (V): HA 4.047 4.047 3.816 0.231 RESID 13 (V): C 175.311 175.311 175.889 -0.578 RESID 13 (V): CA 62.460 62.460 65.016 -2.556 RESID 13 (V): CB 33.344 33.344 32.506 0.838 RESID 13 (V): H 8.939 8.939 8.656 0.283 RESID 14 (D): N 117.407 117.407 114.073 3.334 RESID 14 (D): HA 4.776 4.776 4.985 -0.209 RESID 14 (D): C 173.374 173.374 173.710 -0.336 RESID 14 (D): CA 53.034 53.034 53.008 0.026 RESID 14 (D): CB 43.749 43.749 43.148 0.601 RESID 14 (D): H 7.236 7.236 7.817 -0.581 RESID 15 (K): N 118.628 118.628 118.327 0.301 RESID 15 (K): HA 5.517 5.517 4.481 1.036 RESID 15 (K): C 173.885 173.885 175.106 -1.221 RESID 15 (K): CA 55.716 55.716 54.433 1.283 RESID 15 (K): CB 37.575 37.575 35.483 2.092 RESID 15 (K): H 9.430 9.430 8.413 1.017 RESID 16 (R): N 120.175 120.175 117.379 2.796 RESID 16 (R): HA 4.872 4.872 4.526 0.346 RESID 16 (R): C 172.365 172.365 173.537 -1.172 RESID 16 (R): CA 54.680 54.680 55.250 -0.570 RESID 16 (R): CB 32.460 32.460 32.060 0.400 RESID 16 (R): H 9.326 9.326 8.573 0.753 RESID 17 (K): N 122.374 122.374 119.635 2.739 RESID 17 (K): HA 4.306 4.306 4.988 -0.682 RESID 17 (K): C 176.978 176.978 176.361 0.617 RESID 17 (K): CA 54.557 54.557 54.066 0.491 RESID 17 (K): CB 33.310 33.310 34.240 -0.930 RESID 17 (K): H 8.480 8.480 8.358 0.122 RESID 18 (N): N 123.092 123.092 123.349 -0.257 RESID 18 (N): HA 4.482 4.482 4.460 0.022 RESID 18 (N): CA 50.611 50.611 53.269 -2.658 RESID 18 (N): CB 39.055 39.055 40.084 -1.029 RESID 18 (N): H 8.736 8.736 8.385 0.351 RESID 19 (K): HA 3.939 3.939 4.063 -0.124 RESID 19 (K): C 177.548 177.548 177.370 0.178 RESID 19 (K): CA 58.543 58.543 58.577 -0.034 RESID 19 (K): CB 31.933 31.933 31.959 -0.026 RESID 20 (K): N 117.362 117.362 117.569 -0.207 RESID 20 (K): HA 4.262 4.262 4.241 0.021 RESID 20 (K): C 176.514 176.514 176.799 -0.285 RESID 20 (K): CA 55.489 55.489 55.428 0.061 RESID 20 (K): CB 32.105 32.105 31.916 0.189 RESID 20 (K): H 7.491 7.491 7.815 -0.324 RESID 21 (G): N 107.275 107.275 108.829 -1.554 RESID 21 (G): C 173.503 173.503 173.765 -0.262 RESID 21 (G): CA 45.413 45.413 45.784 -0.371 RESID 21 (G): H 7.966 7.966 7.610 0.356 RESID 22 (K): N 119.753 119.753 118.611 1.142 RESID 22 (K): HA 4.380 4.380 4.189 0.191 RESID 22 (K): C 175.319 175.319 176.365 -1.046 RESID 22 (K): CA 53.197 53.197 54.385 -1.188 RESID 22 (K): CB 33.531 33.531 33.577 -0.046 RESID 22 (K): H 7.457 7.457 7.687 -0.230 RESID 23 (W): N 120.227 120.227 122.513 -2.286 RESID 23 (W): HA 4.837 4.837 4.633 0.204 RESID 23 (W): C 176.246 176.246 176.196 0.050 RESID 23 (W): CA 57.338 57.338 57.577 -0.239 RESID 23 (W): CB 31.142 31.142 29.283 1.859 RESID 23 (W): H 8.564 8.564 8.636 -0.072 RESID 24 (E): N 120.044 120.044 121.319 -1.275 RESID 24 (E): HA 4.921 4.921 4.993 -0.072 RESID 24 (E): C 174.505 174.505 175.321 -0.816 RESID 24 (E): CA 54.223 54.223 54.470 -0.247 RESID 24 (E): CB 33.711 33.711 33.989 -0.278 RESID 24 (E): H 9.257 9.257 8.455 0.802 RESID 25 (Y): N 118.993 118.993 120.554 -1.561 RESID 25 (Y): HA 5.017 5.017 4.624 0.393 RESID 25 (Y): C 173.068 173.068 174.192 -1.124 RESID 25 (Y): CA 57.173 57.173 57.082 0.091 RESID 25 (Y): CB 41.873 41.873 41.477 0.396 RESID 25 (Y): H 9.119 9.119 9.170 -0.051 RESID 26 (L): N 128.028 128.028 125.872 2.156 RESID 26 (L): HA 3.632 3.632 4.395 -0.763 RESID 26 (L): C 173.813 173.813 175.171 -1.358 RESID 26 (L): CA 53.371 53.371 54.951 -1.580 RESID 26 (L): CB 39.946 39.946 42.026 -2.079 RESID 26 (L): H 7.788 7.788 8.127 -0.339 RESID 27 (I): N 130.050 130.050 126.968 3.082 RESID 27 (I): HA 3.604 3.604 4.521 -0.917 RESID 27 (I): C 173.398 173.398 174.121 -0.723 RESID 27 (I): CA 58.760 58.760 58.239 0.521 RESID 27 (I): CB 38.186 38.186 40.164 -1.978 RESID 27 (I): H 8.752 8.752 9.015 -0.263 RESID 28 (R): N 123.071 123.071 120.635 2.436 RESID 28 (R): HA 4.474 4.474 4.641 -0.167 RESID 28 (R): C 174.476 174.476 174.907 -0.431 RESID 28 (R): CA 52.104 52.104 54.046 -1.942 RESID 28 (R): CB 29.007 29.007 32.150 -3.143 RESID 28 (R): H 7.453 7.453 8.225 -0.772 RESID 29 (W): N 132.787 132.787 124.336 8.451 RESID 29 (W): HA 4.731 4.731 4.716 0.015 RESID 29 (W): C 176.623 176.623 176.545 0.078 RESID 29 (W): CA 55.653 55.653 56.710 -1.057 RESID 29 (W): CB 31.065 31.065 30.420 0.645 RESID 29 (W): H 9.197 9.197 8.576 0.621 RESID 30 (K): N 122.843 122.843 122.838 0.005 RESID 30 (K): HA 4.212 4.212 4.224 -0.012 RESID 30 (K): C 177.688 177.688 177.657 0.031 RESID 30 (K): CA 58.203 58.203 58.120 0.083 RESID 30 (K): CB 33.152 33.152 32.931 0.221 RESID 30 (K): H 9.134 9.134 8.614 0.520 RESID 31 (G): N 113.057 113.057 112.729 0.328 RESID 31 (G): C 173.562 173.562 173.914 -0.352 RESID 31 (G): CA 44.973 44.973 45.419 -0.446 RESID 31 (G): H 8.646 8.646 8.895 -0.249 RESID 32 (Y): N 119.993 119.993 119.981 0.012 RESID 32 (Y): HA 4.620 4.620 4.763 -0.143 RESID 32 (Y): C 175.254 175.254 176.667 -1.413 RESID 32 (Y): CA 57.742 57.742 59.028 -1.286 RESID 32 (Y): CB 40.377 40.377 40.026 0.351 RESID 32 (Y): H 8.119 8.119 7.664 0.455 RESID 33 (G): N 106.930 106.930 107.272 -0.342 RESID 33 (G): CA 44.052 44.052 46.098 -2.046 RESID 33 (G): H 8.510 8.510 8.450 0.060 RESID 34 (S): HA 4.437 4.437 4.367 0.070 RESID 34 (S): C 176.594 176.594 177.023 -0.429 RESID 34 (S): CA 60.033 60.033 61.019 -0.986 RESID 34 (S): CB 63.310 63.310 63.111 0.199 RESID 35 (T): N 113.722 113.722 114.736 -1.014 RESID 35 (T): HA 4.117 4.117 4.139 -0.022 RESID 35 (T): C 175.474 175.474 175.795 -0.321 RESID 35 (T): CA 63.751 63.751 64.420 -0.669 RESID 35 (T): CB 68.542 68.542 69.123 -0.581 RESID 35 (T): H 7.788 7.788 8.172 -0.384 RESID 36 (E): N 120.073 120.073 120.651 -0.578 RESID 36 (E): HA 4.386 4.386 4.275 0.111 RESID 36 (E): C 175.013 175.013 176.547 -1.534 RESID 36 (E): CA 55.865 55.865 57.047 -1.182 RESID 36 (E): CB 29.794 29.794 30.308 -0.514 RESID 36 (E): H 7.825 7.825 7.475 0.350 RESID 37 (D): N 121.647 121.647 121.141 0.506 RESID 37 (D): HA 5.075 5.075 4.228 0.847 RESID 37 (D): C 178.071 178.071 175.363 2.708 RESID 37 (D): CA 55.606 55.606 55.684 -0.078 RESID 37 (D): CB 39.712 39.712 38.904 0.808 RESID 37 (D): H 7.386 7.386 7.920 -0.534 RESID 38 (T): N 111.963 111.963 114.146 -2.183 RESID 38 (T): HA 4.675 4.675 4.231 0.444 RESID 38 (T): C 173.399 173.399 173.804 -0.405 RESID 38 (T): CA 59.483 59.483 60.234 -0.751 RESID 38 (T): CB 71.810 71.810 70.665 1.145 RESID 38 (T): H 7.821 7.821 8.085 -0.264 RESID 39 (W): N 123.340 123.340 127.334 -3.994 RESID 39 (W): HA 4.835 4.835 5.118 -0.283 RESID 39 (W): C 177.090 177.090 175.726 1.364 RESID 39 (W): CA 56.443 56.443 55.960 0.483 RESID 39 (W): CB 29.574 29.574 29.175 0.398 RESID 39 (W): H 8.546 8.546 8.670 -0.124 RESID 40 (E): N 124.822 124.822 124.687 0.135 RESID 40 (E): HA 5.196 5.196 4.962 0.234 RESID 40 (E): CA 51.859 51.859 52.792 -0.933 RESID 40 (E): CB 31.934 31.934 30.749 1.185 RESID 40 (E): H 9.710 9.710 8.706 1.004 RESID 41 (P): HA 4.783 4.783 5.122 -0.339 RESID 41 (P): C 178.201 178.201 178.328 -0.127 RESID 41 (P): CA 62.030 62.030 62.595 -0.565 RESID 41 (P): CB 32.833 32.833 33.229 -0.396 RESID 42 (E): N 118.959 118.959 123.988 -5.029 RESID 42 (E): HA 3.984 3.984 4.032 -0.048 RESID 42 (E): C 177.841 177.841 178.537 -0.696 RESID 42 (E): CA 60.156 60.156 60.017 0.140 RESID 42 (E): CB 30.554 30.554 29.708 0.846 RESID 42 (E): H 8.531 8.531 8.552 -0.021 RESID 43 (H): N 113.679 113.679 114.432 -0.753 RESID 43 (H): HA 4.592 4.592 4.421 0.171 RESID 43 (H): C 176.547 176.547 176.027 0.520 RESID 43 (H): CA 58.187 58.187 57.932 0.255 RESID 43 (H): CB 29.362 29.362 29.540 -0.178 RESID 43 (H): H 7.998 7.998 8.779 -0.781 RESID 44 (H): N 119.428 119.428 115.147 4.281 RESID 44 (H): HA 4.886 4.886 4.849 0.037 RESID 44 (H): C 175.566 175.566 175.335 0.231 RESID 44 (H): CA 55.392 55.392 55.522 -0.130 RESID 44 (H): CB 30.049 30.049 32.236 -2.187 RESID 44 (H): H 7.755 7.755 7.762 -0.007 RESID 45 (L): N 119.789 119.789 118.662 1.127 RESID 45 (L): HA 4.580 4.580 4.205 0.375 RESID 45 (L): C 176.926 176.926 175.909 1.017 RESID 45 (L): CA 53.930 53.930 57.305 -3.375 RESID 45 (L): CB 42.010 42.010 42.724 -0.714 RESID 45 (L): H 7.601 7.601 7.646 -0.045 RESID 46 (L): N 121.462 121.462 114.200 7.262 RESID 46 (L): HA 4.100 4.100 4.512 -0.412 RESID 46 (L): CA 56.925 56.925 54.097 2.828 RESID 46 (L): CB 41.703 41.703 44.802 -3.099 RESID 46 (L): H 7.696 7.696 7.518 0.178 RESID 47 (H): HA 4.742 4.742 4.601 0.141 RESID 47 (H): C 175.940 175.940 174.581 1.359 RESID 47 (H): CA 56.483 56.483 56.707 -0.224 RESID 47 (H): CB 29.209 29.209 30.920 -1.711 RESID 48 (C): N 118.214 118.214 120.259 -2.045 RESID 48 (C): HA 4.902 4.902 4.618 0.284 RESID 48 (C): C 174.988 174.988 174.953 0.035 RESID 48 (C): CA 57.439 57.439 57.702 -0.263 RESID 48 (C): CB 28.038 28.038 30.142 -2.104 RESID 48 (C): H 7.823 7.823 7.905 -0.082 RESID 49 (E): N 122.478 122.478 126.133 -3.655 RESID 49 (E): HA 3.718 3.718 3.951 -0.233 RESID 49 (E): C 177.607 177.607 177.485 0.122 RESID 49 (E): CA 60.496 60.496 58.414 2.082 RESID 49 (E): CB 29.391 29.391 29.334 0.057 RESID 49 (E): H 8.524 8.524 9.040 -0.516 RESID 50 (E): N 118.424 118.424 118.062 0.362 RESID 50 (E): HA 4.035 4.035 3.982 0.053 RESID 50 (E): C 178.942 178.942 178.452 0.490 RESID 50 (E): CA 59.341 59.341 58.747 0.594 RESID 50 (E): CB 28.492 28.492 28.541 -0.049 RESID 50 (E): H 9.192 9.192 8.705 0.487 RESID 51 (F): N 117.631 117.631 117.916 -0.285 RESID 51 (F): HA 4.345 4.345 4.369 -0.024 RESID 51 (F): C 179.013 179.013 177.941 1.072 RESID 51 (F): CA 59.916 59.916 61.004 -1.088 RESID 51 (F): CB 38.425 38.425 38.763 -0.338 RESID 51 (F): H 7.350 7.350 7.333 0.017 RESID 52 (I): N 123.512 123.512 119.278 4.234 RESID 52 (I): HA 3.260 3.260 3.700 -0.440 RESID 52 (I): C 177.036 177.036 177.659 -0.623 RESID 52 (I): CA 65.356 65.356 64.529 0.827 RESID 52 (I): CB 38.172 38.172 37.417 0.755 RESID 52 (I): H 7.625 7.625 7.815 -0.190 RESID 53 (D): N 120.257 120.257 119.928 0.329 RESID 53 (D): HA 4.302 4.302 4.338 -0.036 RESID 53 (D): C 179.243 179.243 178.254 0.989 RESID 53 (D): CA 57.343 57.343 57.782 -0.439 RESID 53 (D): CB 40.085 40.085 40.971 -0.886 RESID 53 (D): H 8.144 8.144 8.062 0.082 RESID 54 (E): N 119.707 119.707 119.444 0.263 RESID 54 (E): HA 3.944 3.944 4.043 -0.099 RESID 54 (E): C 178.652 178.652 178.671 -0.019 RESID 54 (E): CA 59.071 59.071 58.714 0.357 RESID 54 (E): CB 29.765 29.765 29.213 0.552 RESID 54 (E): H 7.875 7.875 7.946 -0.071 RESID 55 (F): N 120.573 120.573 122.078 -1.505 RESID 55 (F): HA 4.138 4.138 4.245 -0.107 RESID 55 (F): C 177.460 177.460 176.945 0.515 RESID 55 (F): CA 61.425 61.425 60.333 1.092 RESID 55 (F): CB 39.347 39.347 39.343 0.004 RESID 55 (F): H 7.784 7.784 8.034 -0.250 RESID 56 (N): N 117.284 117.284 117.763 -0.479 RESID 56 (N): HA 4.349 4.349 4.145 0.204 RESID 56 (N): C 177.227 177.227 177.669 -0.442 RESID 56 (N): CA 54.592 54.592 56.425 -1.833 RESID 56 (N): CB 37.947 37.947 38.527 -0.580 RESID 56 (N): H 8.563 8.563 7.966 0.597 RESID 57 (G): N 107.640 107.640 107.733 -0.093 RESID 57 (G): C 174.906 174.906 175.440 -0.534 RESID 57 (G): CA 46.079 46.079 46.789 -0.710 RESID 57 (G): H 7.890 7.890 7.704 0.186 RESID 58 (L): N 120.735 120.735 117.784 2.951 RESID 58 (L): HA 4.110 4.110 4.393 -0.283 RESID 58 (L): C 177.607 177.607 177.656 -0.049 RESID 58 (L): CA 55.836 55.836 57.071 -1.235 RESID 58 (L): CB 42.340 42.340 41.615 0.725 RESID 58 (L): H 7.528 7.528 7.601 -0.073 RESID 59 (H): N 118.359 118.359 117.778 0.581 RESID 59 (H): HA 4.417 4.417 4.450 -0.033 RESID 59 (H): C 175.499 175.499 175.142 0.357 RESID 59 (H): CA 56.604 56.604 57.716 -1.112 RESID 59 (H): CB 30.480 30.480 31.996 -1.516 RESID 59 (H): H 7.875 7.875 7.859 0.016 RESID 60 (M): N 120.255 120.255 121.617 -1.362 RESID 60 (M): HA 4.365 4.365 4.567 -0.202 RESID 60 (M): CA 55.643 55.643 53.968 1.675 RESID 60 (M): CB 32.684 32.684 32.780 -0.096 RESID 60 (M): H 7.884 7.884 7.373 0.511 RESID 62 (K): HA 4.301 4.301 4.383 -0.082 RESID 62 (K): C 176.168 176.168 175.890 0.278 RESID 62 (K): CA 56.312 56.312 55.890 0.422 RESID 62 (K): CB 32.975 32.975 33.419 -0.444 RESID 63 (D): N 121.259 121.259 118.715 2.544 RESID 63 (D): HA 4.540 4.540 4.321 0.219 RESID 63 (D): C 175.024 175.024 176.325 -1.301 RESID 63 (D): CA 54.569 54.569 54.783 -0.214 RESID 63 (D): CB 41.120 41.120 39.039 2.080 RESID 63 (D): H 8.263 8.263 8.479 -0.216 N HA C CA CB H RESID 4 (G): ----- ----- -0.779 -1.050 ----- ----- RESID 5 (D): -4.478 0.442 -1.000 0.099 0.202 -0.302 RESID 6 (L): -1.816 -0.418 0.151 1.395 2.610 0.556 RESID 7 (Y): 2.177 0.629 -1.527 -4.249 0.463 1.356 RESID 8 (E): 5.594 0.145 0.830 -0.548 0.329 0.748 RESID 9 (V): 3.396 -1.372 -0.049 3.986 0.345 0.152 RESID 10 (E): -0.800 -0.094 -1.071 -1.205 0.201 0.364 RESID 11 (R): -0.429 -0.516 -1.677 -0.361 0.544 -0.108 RESID 12 (I): 0.153 0.096 -0.956 -1.582 0.765 -0.381 RESID 13 (V): -6.438 0.231 -0.578 -2.556 0.838 0.283 RESID 14 (D): 3.334 -0.209 -0.336 0.026 0.601 -0.581 RESID 15 (K): 0.301 1.036 -1.221 1.283 2.092 1.017 RESID 16 (R): 2.796 0.346 -1.172 -0.570 0.400 0.753 RESID 17 (K): 2.739 -0.682 0.617 0.491 -0.930 0.122 RESID 18 (N): -0.257 0.022 ----- -2.658 -1.029 0.351 RESID 19 (K): ----- -0.124 0.178 -0.034 -0.026 ----- RESID 20 (K): -0.207 0.021 -0.285 0.061 0.189 -0.324 RESID 21 (G): -1.554 ----- -0.262 -0.371 ----- 0.356 RESID 22 (K): 1.142 0.191 -1.046 -1.188 -0.046 -0.230 RESID 23 (W): -2.286 0.204 0.050 -0.239 1.859 -0.072 RESID 24 (E): -1.275 -0.072 -0.816 -0.247 -0.278 0.802 RESID 25 (Y): -1.561 0.393 -1.124 0.091 0.396 -0.051 RESID 26 (L): 2.156 -0.763 -1.358 -1.580 -2.079 -0.339 RESID 27 (I): 3.082 -0.917 -0.723 0.521 -1.978 -0.263 RESID 28 (R): 2.436 -0.167 -0.431 -1.942 -3.143 -0.772 RESID 29 (W): 8.451 0.015 0.078 -1.057 0.645 0.621 RESID 30 (K): 0.005 -0.012 0.031 0.083 0.221 0.520 RESID 31 (G): 0.328 ----- -0.352 -0.446 ----- -0.249 RESID 32 (Y): 0.012 -0.143 -1.413 -1.286 0.351 0.455 RESID 33 (G): -0.342 ----- ----- -2.046 ----- 0.060 RESID 34 (S): ----- 0.070 -0.429 -0.986 0.199 ----- RESID 35 (T): -1.014 -0.022 -0.321 -0.669 -0.581 -0.384 RESID 36 (E): -0.578 0.111 -1.534 -1.182 -0.514 0.350 RESID 37 (D): 0.506 0.847 2.708 -0.078 0.808 -0.534 RESID 38 (T): -2.183 0.444 -0.405 -0.751 1.145 -0.264 RESID 39 (W): -3.994 -0.283 1.364 0.483 0.398 -0.124 RESID 40 (E): 0.135 0.234 ----- -0.933 1.185 1.004 RESID 41 (P): ----- -0.339 -0.127 -0.565 -0.396 ----- RESID 42 (E): -5.029 -0.048 -0.696 0.140 0.846 -0.021 RESID 43 (H): -0.753 0.171 0.520 0.255 -0.178 -0.781 RESID 44 (H): 4.281 0.037 0.231 -0.130 -2.187 -0.007 RESID 45 (L): 1.127 0.375 1.017 -3.375 -0.714 -0.045 RESID 46 (L): 7.262 -0.412 ----- 2.828 -3.099 0.178 RESID 47 (H): ----- 0.141 1.359 -0.224 -1.711 ----- RESID 48 (C): -2.045 0.284 0.035 -0.263 -2.104 -0.082 RESID 49 (E): -3.655 -0.233 0.122 2.082 0.057 -0.516 RESID 50 (E): 0.362 0.053 0.490 0.594 -0.049 0.487 RESID 51 (F): -0.285 -0.024 1.072 -1.088 -0.338 0.017 RESID 52 (I): 4.234 -0.440 -0.623 0.827 0.755 -0.190 RESID 53 (D): 0.329 -0.036 0.989 -0.439 -0.886 0.082 RESID 54 (E): 0.263 -0.099 -0.019 0.357 0.552 -0.071 RESID 55 (F): -1.505 -0.107 0.515 1.092 0.004 -0.250 RESID 56 (N): -0.479 0.204 -0.442 -1.833 -0.580 0.597 RESID 57 (G): -0.093 ----- -0.534 -0.710 ----- 0.186 RESID 58 (L): 2.951 -0.283 -0.049 -1.235 0.725 -0.073 RESID 59 (H): 0.581 -0.033 0.357 -1.112 -1.516 0.016 RESID 60 (M): -1.362 -0.202 ----- 1.675 -0.096 0.511 RESID 62 (K): ----- -0.082 0.278 0.422 -0.444 ----- RESID 63 (D): 2.544 0.219 -1.301 -0.214 2.080 -0.216 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 53 Average Difference: -0.345 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 65 Average Difference: -0.012 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 54 Average Difference: 0.216 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 60 Average Difference: 0.345 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 55 Average Difference: 0.085 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 53 Average Difference: -0.089 +/- 0.462 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.636 -0.379 RESID 2 (A): CA 52.527 52.527 52.435 0.092 RESID 2 (A): CB 19.363 19.363 18.123 1.240 RESID 4 (G): C 173.756 173.756 174.343 -0.587 RESID 4 (G): CA 45.291 45.291 45.568 -0.277 RESID 5 (D): N 120.203 120.203 119.888 0.315 RESID 5 (D): HA 4.451 4.451 4.387 0.064 RESID 5 (D): C 175.671 175.671 175.979 -0.308 RESID 5 (D): CA 54.422 54.422 54.709 -0.287 RESID 5 (D): CB 41.179 41.179 40.971 0.208 RESID 5 (D): H 8.028 8.028 8.088 -0.060 RESID 6 (L): N 121.200 121.200 120.885 0.315 RESID 6 (L): HA 4.135 4.135 4.384 -0.249 RESID 6 (L): C 176.638 176.638 176.267 0.371 RESID 6 (L): CA 55.097 55.097 53.384 1.713 RESID 6 (L): CB 42.364 42.364 40.328 2.036 RESID 6 (L): H 7.873 7.873 7.576 0.297 RESID 7 (Y): N 121.938 121.938 122.627 -0.689 RESID 7 (Y): HA 4.631 4.631 4.099 0.532 RESID 7 (Y): C 175.047 175.047 175.707 -0.660 RESID 7 (Y): CA 57.261 57.261 61.065 -3.804 RESID 7 (Y): CB 38.921 38.921 38.868 0.053 RESID 7 (Y): H 8.011 8.011 8.115 -0.104 RESID 8 (E): N 122.393 122.393 116.856 5.537 RESID 8 (E): HA 4.769 4.769 4.570 0.199 RESID 8 (E): C 175.583 175.583 174.690 0.893 RESID 8 (E): CA 54.988 54.988 55.628 -0.640 RESID 8 (E): CB 32.551 32.551 32.364 0.187 RESID 8 (E): H 9.047 9.047 8.193 0.854 RESID 9 (V): N 126.546 126.546 123.204 3.342 RESID 9 (V): HA 3.092 3.092 4.299 -1.207 RESID 9 (V): C 175.170 175.170 174.764 0.406 RESID 9 (V): CA 64.309 64.309 61.982 2.327 RESID 9 (V): CB 32.983 32.983 32.932 0.051 RESID 9 (V): H 8.677 8.677 8.466 0.211 RESID 10 (E): N 126.674 126.674 127.608 -0.934 RESID 10 (E): HA 4.234 4.234 4.266 -0.032 RESID 10 (E): C 175.505 175.505 177.044 -1.539 RESID 10 (E): CA 57.459 57.459 58.896 -1.437 RESID 10 (E): CB 31.296 31.296 31.215 0.081 RESID 10 (E): H 9.120 9.120 8.710 0.410 RESID 11 (R): N 111.321 111.321 112.794 -1.473 RESID 11 (R): HA 4.115 4.115 4.597 -0.482 RESID 11 (R): C 172.330 172.330 174.159 -1.829 RESID 11 (R): CA 54.723 54.723 55.235 -0.512 RESID 11 (R): CB 32.309 32.309 31.353 0.956 RESID 11 (R): H 7.476 7.476 7.712 -0.236 RESID 12 (I): N 120.610 120.610 120.132 0.478 RESID 12 (I): HA 4.085 4.085 4.073 0.012 RESID 12 (I): C 175.353 175.353 176.360 -1.007 RESID 12 (I): CA 60.515 60.515 61.785 -1.270 RESID 12 (I): CB 38.338 38.338 37.527 0.811 RESID 12 (I): H 8.295 8.295 8.739 -0.445 RESID 13 (V): N 122.026 122.026 127.856 -5.830 RESID 13 (V): HA 4.047 4.047 3.875 0.172 RESID 13 (V): C 175.311 175.311 176.174 -0.863 RESID 13 (V): CA 62.460 62.460 65.174 -2.714 RESID 13 (V): CB 33.344 33.344 32.677 0.667 RESID 13 (V): H 8.939 8.939 8.838 0.101 RESID 14 (D): N 117.407 117.407 114.500 2.907 RESID 14 (D): HA 4.776 4.776 5.070 -0.294 RESID 14 (D): C 173.374 173.374 173.725 -0.351 RESID 14 (D): CA 53.034 53.034 53.179 -0.145 RESID 14 (D): CB 43.749 43.749 43.398 0.351 RESID 14 (D): H 7.236 7.236 7.819 -0.584 RESID 15 (K): N 118.628 118.628 118.315 0.313 RESID 15 (K): HA 5.517 5.517 4.578 0.939 RESID 15 (K): C 173.885 173.885 174.640 -0.755 RESID 15 (K): CA 55.716 55.716 55.000 0.716 RESID 15 (K): CB 37.575 37.575 35.675 1.900 RESID 15 (K): H 9.430 9.430 8.470 0.960 RESID 16 (R): N 120.175 120.175 115.890 4.285 RESID 16 (R): HA 4.872 4.872 4.482 0.390 RESID 16 (R): C 172.365 172.365 173.676 -1.311 RESID 16 (R): CA 54.680 54.680 55.541 -0.861 RESID 16 (R): CB 32.460 32.460 32.106 0.354 RESID 16 (R): H 9.326 9.326 8.788 0.538 RESID 17 (K): N 122.374 122.374 121.146 1.228 RESID 17 (K): HA 4.306 4.306 4.599 -0.293 RESID 17 (K): C 176.978 176.978 176.632 0.346 RESID 17 (K): CA 54.557 54.557 55.008 -0.451 RESID 17 (K): CB 33.310 33.310 33.059 0.251 RESID 17 (K): H 8.480 8.480 8.388 0.092 RESID 18 (N): N 123.092 123.092 123.950 -0.858 RESID 18 (N): HA 4.482 4.482 4.434 0.048 RESID 18 (N): CA 50.611 50.611 53.734 -3.123 RESID 18 (N): CB 39.055 39.055 40.011 -0.956 RESID 18 (N): H 8.736 8.736 8.277 0.459 RESID 19 (K): HA 3.939 3.939 3.958 -0.019 RESID 19 (K): C 177.548 177.548 178.026 -0.478 RESID 19 (K): CA 58.543 58.543 58.659 -0.116 RESID 19 (K): CB 31.933 31.933 32.196 -0.263 RESID 20 (K): N 117.362 117.362 117.710 -0.348 RESID 20 (K): HA 4.262 4.262 4.205 0.057 RESID 20 (K): C 176.514 176.514 176.745 -0.231 RESID 20 (K): CA 55.489 55.489 56.013 -0.524 RESID 20 (K): CB 32.105 32.105 32.940 -0.835 RESID 20 (K): H 7.491 7.491 8.155 -0.664 RESID 21 (G): N 107.275 107.275 106.662 0.613 RESID 21 (G): C 173.503 173.503 173.417 0.086 RESID 21 (G): CA 45.413 45.413 44.870 0.543 RESID 21 (G): H 7.966 7.966 7.458 0.508 RESID 22 (K): N 119.753 119.753 118.937 0.816 RESID 22 (K): HA 4.380 4.380 4.458 -0.078 RESID 22 (K): C 175.319 175.319 176.360 -1.041 RESID 22 (K): CA 53.197 53.197 54.541 -1.344 RESID 22 (K): CB 33.531 33.531 33.416 0.115 RESID 22 (K): H 7.457 7.457 7.753 -0.296 RESID 23 (W): N 120.227 120.227 122.694 -2.467 RESID 23 (W): HA 4.837 4.837 4.605 0.232 RESID 23 (W): C 176.246 176.246 175.873 0.373 RESID 23 (W): CA 57.338 57.338 57.607 -0.269 RESID 23 (W): CB 31.142 31.142 29.309 1.833 RESID 23 (W): H 8.564 8.564 9.175 -0.611 RESID 24 (E): N 120.044 120.044 121.619 -1.575 RESID 24 (E): HA 4.921 4.921 5.302 -0.381 RESID 24 (E): C 174.505 174.505 175.334 -0.829 RESID 24 (E): CA 54.223 54.223 54.795 -0.572 RESID 24 (E): CB 33.711 33.711 34.361 -0.650 RESID 24 (E): H 9.257 9.257 8.457 0.800 RESID 25 (Y): N 118.993 118.993 120.657 -1.664 RESID 25 (Y): HA 5.017 5.017 4.744 0.273 RESID 25 (Y): C 173.068 173.068 174.397 -1.329 RESID 25 (Y): CA 57.173 57.173 56.925 0.248 RESID 25 (Y): CB 41.873 41.873 41.398 0.475 RESID 25 (Y): H 9.119 9.119 9.348 -0.229 RESID 26 (L): N 128.028 128.028 125.798 2.230 RESID 26 (L): HA 3.632 3.632 4.129 -0.497 RESID 26 (L): C 173.813 173.813 175.084 -1.271 RESID 26 (L): CA 53.371 53.371 54.846 -1.476 RESID 26 (L): CB 39.946 39.946 41.429 -1.483 RESID 26 (L): H 7.788 7.788 8.201 -0.413 RESID 27 (I): N 130.050 130.050 126.148 3.902 RESID 27 (I): HA 3.604 3.604 4.687 -1.083 RESID 27 (I): C 173.398 173.398 174.650 -1.252 RESID 27 (I): CA 58.760 58.760 58.554 0.206 RESID 27 (I): CB 38.186 38.186 40.006 -1.820 RESID 27 (I): H 8.752 8.752 8.929 -0.177 RESID 28 (R): N 123.071 123.071 121.279 1.792 RESID 28 (R): HA 4.474 4.474 4.896 -0.422 RESID 28 (R): C 174.476 174.476 174.398 0.078 RESID 28 (R): CA 52.104 52.104 54.642 -2.538 RESID 28 (R): CB 29.007 29.007 33.306 -4.300 RESID 28 (R): H 7.453 7.453 8.320 -0.867 RESID 29 (W): N 132.787 132.787 121.116 11.671 RESID 29 (W): HA 4.731 4.731 5.184 -0.453 RESID 29 (W): C 176.623 176.623 174.885 1.738 RESID 29 (W): CA 55.653 55.653 53.837 1.816 RESID 29 (W): CB 31.065 31.065 31.127 -0.062 RESID 29 (W): H 9.197 9.197 8.380 0.817 RESID 30 (K): N 122.843 122.843 123.383 -0.540 RESID 30 (K): HA 4.212 4.212 4.022 0.190 RESID 30 (K): C 177.688 177.688 177.215 0.473 RESID 30 (K): CA 58.203 58.203 57.478 0.725 RESID 30 (K): CB 33.152 33.152 32.857 0.295 RESID 30 (K): H 9.134 9.134 8.494 0.640 RESID 31 (G): N 113.057 113.057 111.929 1.128 RESID 31 (G): C 173.562 173.562 173.811 -0.249 RESID 31 (G): CA 44.973 44.973 44.792 0.181 RESID 31 (G): H 8.646 8.646 8.668 -0.022 RESID 32 (Y): N 119.993 119.993 122.520 -2.527 RESID 32 (Y): HA 4.620 4.620 4.521 0.099 RESID 32 (Y): C 175.254 175.254 175.363 -0.109 RESID 32 (Y): CA 57.742 57.742 56.493 1.248 RESID 32 (Y): CB 40.377 40.377 39.577 0.800 RESID 32 (Y): H 8.119 8.119 7.159 0.960 RESID 33 (G): N 106.930 106.930 111.193 -4.263 RESID 33 (G): CA 44.052 44.052 45.078 -1.026 RESID 33 (G): H 8.510 8.510 8.476 0.034 RESID 34 (S): HA 4.437 4.437 4.468 -0.031 RESID 34 (S): C 176.594 176.594 176.956 -0.362 RESID 34 (S): CA 60.033 60.033 61.054 -1.021 RESID 34 (S): CB 63.310 63.310 62.737 0.573 RESID 35 (T): N 113.722 113.722 115.581 -1.859 RESID 35 (T): HA 4.117 4.117 4.176 -0.059 RESID 35 (T): C 175.474 175.474 175.651 -0.177 RESID 35 (T): CA 63.751 63.751 64.450 -0.699 RESID 35 (T): CB 68.542 68.542 68.564 -0.022 RESID 35 (T): H 7.788 7.788 8.120 -0.332 RESID 36 (E): N 120.073 120.073 120.874 -0.801 RESID 36 (E): HA 4.386 4.386 4.248 0.138 RESID 36 (E): C 175.013 175.013 176.331 -1.318 RESID 36 (E): CA 55.865 55.865 56.936 -1.071 RESID 36 (E): CB 29.794 29.794 29.990 -0.196 RESID 36 (E): H 7.825 7.825 7.449 0.376 RESID 37 (D): N 121.647 121.647 120.869 0.778 RESID 37 (D): HA 5.075 5.075 4.420 0.655 RESID 37 (D): C 178.071 178.071 175.696 2.375 RESID 37 (D): CA 55.606 55.606 55.770 -0.164 RESID 37 (D): CB 39.712 39.712 39.878 -0.166 RESID 37 (D): H 7.386 7.386 7.957 -0.571 RESID 38 (T): N 111.963 111.963 116.965 -5.002 RESID 38 (T): HA 4.675 4.675 4.513 0.162 RESID 38 (T): C 173.399 173.399 173.971 -0.572 RESID 38 (T): CA 59.483 59.483 60.115 -0.632 RESID 38 (T): CB 71.810 71.810 71.028 0.783 RESID 38 (T): H 7.821 7.821 8.484 -0.663 RESID 39 (W): N 123.340 123.340 127.930 -4.590 RESID 39 (W): HA 4.835 4.835 4.956 -0.121 RESID 39 (W): C 177.090 177.090 176.502 0.588 RESID 39 (W): CA 56.443 56.443 56.646 -0.203 RESID 39 (W): CB 29.574 29.574 28.662 0.912 RESID 39 (W): H 8.546 8.546 8.778 -0.232 RESID 40 (E): N 124.822 124.822 125.648 -0.826 RESID 40 (E): HA 5.196 5.196 4.824 0.372 RESID 40 (E): CA 51.859 51.859 53.169 -1.310 RESID 40 (E): CB 31.934 31.934 30.189 1.745 RESID 40 (E): H 9.710 9.710 8.487 1.223 RESID 41 (P): HA 4.783 4.783 4.994 -0.211 RESID 41 (P): C 178.201 178.201 178.239 -0.038 RESID 41 (P): CA 62.030 62.030 62.620 -0.590 RESID 41 (P): CB 32.833 32.833 32.956 -0.124 RESID 42 (E): N 118.959 118.959 123.015 -4.056 RESID 42 (E): HA 3.984 3.984 3.913 0.071 RESID 42 (E): C 177.841 177.841 178.689 -0.848 RESID 42 (E): CA 60.156 60.156 59.552 0.604 RESID 42 (E): CB 30.554 30.554 29.775 0.779 RESID 42 (E): H 8.531 8.531 8.764 -0.233 RESID 43 (H): N 113.679 113.679 117.020 -3.341 RESID 43 (H): HA 4.592 4.592 4.271 0.321 RESID 43 (H): C 176.547 176.547 175.862 0.685 RESID 43 (H): CA 58.187 58.187 57.905 0.282 RESID 43 (H): CB 29.362 29.362 29.544 -0.182 RESID 43 (H): H 7.998 7.998 8.566 -0.568 RESID 44 (H): N 119.428 119.428 115.130 4.298 RESID 44 (H): HA 4.886 4.886 4.635 0.251 RESID 44 (H): C 175.566 175.566 175.386 0.180 RESID 44 (H): CA 55.392 55.392 54.611 0.781 RESID 44 (H): CB 30.049 30.049 31.327 -1.278 RESID 44 (H): H 7.755 7.755 7.671 0.084 RESID 45 (L): N 119.789 119.789 119.310 0.479 RESID 45 (L): HA 4.580 4.580 4.170 0.410 RESID 45 (L): C 176.926 176.926 175.834 1.092 RESID 45 (L): CA 53.930 53.930 57.018 -3.088 RESID 45 (L): CB 42.010 42.010 42.669 -0.659 RESID 45 (L): H 7.601 7.601 7.352 0.249 RESID 46 (L): N 121.462 121.462 114.864 6.598 RESID 46 (L): HA 4.100 4.100 4.440 -0.340 RESID 46 (L): CA 56.925 56.925 53.990 2.935 RESID 46 (L): CB 41.703 41.703 44.456 -2.753 RESID 46 (L): H 7.696 7.696 7.438 0.258 RESID 47 (H): HA 4.742 4.742 4.476 0.266 RESID 47 (H): C 175.940 175.940 174.695 1.245 RESID 47 (H): CA 56.483 56.483 57.597 -1.114 RESID 47 (H): CB 29.209 29.209 30.873 -1.664 RESID 48 (C): N 118.214 118.214 118.911 -0.697 RESID 48 (C): HA 4.902 4.902 4.630 0.272 RESID 48 (C): C 174.988 174.988 175.243 -0.255 RESID 48 (C): CA 57.439 57.439 58.014 -0.575 RESID 48 (C): CB 28.038 28.038 30.619 -2.580 RESID 48 (C): H 7.823 7.823 7.804 0.019 RESID 49 (E): N 122.478 122.478 124.348 -1.870 RESID 49 (E): HA 3.718 3.718 4.091 -0.373 RESID 49 (E): C 177.607 177.607 177.243 0.364 RESID 49 (E): CA 60.496 60.496 58.723 1.773 RESID 49 (E): CB 29.391 29.391 29.818 -0.427 RESID 49 (E): H 8.524 8.524 9.074 -0.550 RESID 50 (E): N 118.424 118.424 118.241 0.183 RESID 50 (E): HA 4.035 4.035 3.985 0.050 RESID 50 (E): C 178.942 178.942 178.483 0.459 RESID 50 (E): CA 59.341 59.341 58.826 0.515 RESID 50 (E): CB 28.492 28.492 28.563 -0.071 RESID 50 (E): H 9.192 9.192 8.691 0.501 RESID 51 (F): N 117.631 117.631 117.458 0.173 RESID 51 (F): HA 4.345 4.345 4.661 -0.316 RESID 51 (F): C 179.013 179.013 178.057 0.956 RESID 51 (F): CA 59.916 59.916 60.751 -0.835 RESID 51 (F): CB 38.425 38.425 38.818 -0.393 RESID 51 (F): H 7.350 7.350 7.495 -0.145 RESID 52 (I): N 123.512 123.512 120.118 3.394 RESID 52 (I): HA 3.260 3.260 3.823 -0.563 RESID 52 (I): C 177.036 177.036 177.736 -0.700 RESID 52 (I): CA 65.356 65.356 64.323 1.033 RESID 52 (I): CB 38.172 38.172 37.411 0.761 RESID 52 (I): H 7.625 7.625 7.721 -0.096 RESID 53 (D): N 120.257 120.257 120.296 -0.039 RESID 53 (D): HA 4.302 4.302 4.364 -0.062 RESID 53 (D): C 179.243 179.243 178.110 1.133 RESID 53 (D): CA 57.343 57.343 58.033 -0.690 RESID 53 (D): CB 40.085 40.085 41.089 -1.004 RESID 53 (D): H 8.144 8.144 7.851 0.293 RESID 54 (E): N 119.707 119.707 119.365 0.342 RESID 54 (E): HA 3.944 3.944 4.072 -0.128 RESID 54 (E): C 178.652 178.652 178.695 -0.043 RESID 54 (E): CA 59.071 59.071 58.689 0.382 RESID 54 (E): CB 29.765 29.765 29.268 0.497 RESID 54 (E): H 7.875 7.875 7.814 0.061 RESID 55 (F): N 120.573 120.573 122.531 -1.958 RESID 55 (F): HA 4.138 4.138 4.270 -0.132 RESID 55 (F): C 177.460 177.460 176.989 0.471 RESID 55 (F): CA 61.425 61.425 60.758 0.667 RESID 55 (F): CB 39.347 39.347 39.305 0.042 RESID 55 (F): H 7.784 7.784 8.270 -0.486 RESID 56 (N): N 117.284 117.284 118.060 -0.776 RESID 56 (N): HA 4.349 4.349 4.218 0.131 RESID 56 (N): C 177.227 177.227 177.549 -0.322 RESID 56 (N): CA 54.592 54.592 55.608 -1.016 RESID 56 (N): CB 37.947 37.947 38.262 -0.315 RESID 56 (N): H 8.563 8.563 8.073 0.490 RESID 57 (G): N 107.640 107.640 107.281 0.359 RESID 57 (G): C 174.906 174.906 175.933 -1.027 RESID 57 (G): CA 46.079 46.079 46.844 -0.765 RESID 57 (G): H 7.890 7.890 7.565 0.325 RESID 58 (L): N 120.735 120.735 117.942 2.793 RESID 58 (L): HA 4.110 4.110 4.354 -0.244 RESID 58 (L): C 177.607 177.607 178.199 -0.592 RESID 58 (L): CA 55.836 55.836 57.106 -1.270 RESID 58 (L): CB 42.340 42.340 42.055 0.285 RESID 58 (L): H 7.528 7.528 7.742 -0.214 RESID 59 (H): N 118.359 118.359 117.587 0.772 RESID 59 (H): HA 4.417 4.417 4.482 -0.065 RESID 59 (H): C 175.499 175.499 175.406 0.093 RESID 59 (H): CA 56.604 56.604 57.190 -0.585 RESID 59 (H): CB 30.480 30.480 31.968 -1.488 RESID 59 (H): H 7.875 7.875 7.751 0.124 RESID 60 (M): N 120.255 120.255 118.334 1.921 RESID 60 (M): HA 4.365 4.365 4.230 0.135 RESID 60 (M): CA 55.643 55.643 56.086 -0.443 RESID 60 (M): CB 32.684 32.684 30.217 2.467 RESID 60 (M): H 7.884 7.884 7.622 0.262 RESID 62 (K): HA 4.301 4.301 4.641 -0.340 RESID 62 (K): C 176.168 176.168 174.207 1.961 RESID 62 (K): CA 56.312 56.312 55.483 0.829 RESID 62 (K): CB 32.975 32.975 34.015 -1.040 RESID 63 (D): N 121.259 121.259 119.248 2.011 RESID 63 (D): HA 4.540 4.540 4.913 -0.373 RESID 63 (D): C 175.024 175.024 175.411 -0.387 RESID 63 (D): CA 54.569 54.569 53.888 0.681 RESID 63 (D): CB 41.120 41.120 42.317 -1.197 RESID 63 (D): H 8.263 8.263 8.348 -0.085 N HA C CA CB H RESID 4 (G): ----- ----- -0.587 -0.277 ----- ----- RESID 5 (D): 0.315 0.064 -0.308 -0.287 0.208 -0.060 RESID 6 (L): 0.315 -0.249 0.371 1.713 2.036 0.297 RESID 7 (Y): -0.689 0.532 -0.660 -3.804 0.053 -0.104 RESID 8 (E): 5.537 0.199 0.893 -0.640 0.187 0.854 RESID 9 (V): 3.342 -1.207 0.406 2.327 0.051 0.211 RESID 10 (E): -0.934 -0.032 -1.539 -1.437 0.081 0.410 RESID 11 (R): -1.473 -0.482 -1.829 -0.512 0.956 -0.236 RESID 12 (I): 0.478 0.012 -1.007 -1.270 0.811 -0.445 RESID 13 (V): -5.830 0.172 -0.863 -2.714 0.667 0.101 RESID 14 (D): 2.907 -0.294 -0.351 -0.145 0.351 -0.584 RESID 15 (K): 0.313 0.939 -0.755 0.716 1.900 0.960 RESID 16 (R): 4.285 0.390 -1.311 -0.861 0.354 0.538 RESID 17 (K): 1.228 -0.293 0.346 -0.451 0.251 0.092 RESID 18 (N): -0.858 0.048 ----- -3.123 -0.956 0.459 RESID 19 (K): ----- -0.019 -0.478 -0.116 -0.263 ----- RESID 20 (K): -0.348 0.057 -0.231 -0.524 -0.835 -0.664 RESID 21 (G): 0.613 ----- 0.086 0.543 ----- 0.508 RESID 22 (K): 0.816 -0.078 -1.041 -1.344 0.115 -0.296 RESID 23 (W): -2.467 0.232 0.373 -0.269 1.833 -0.611 RESID 24 (E): -1.575 -0.381 -0.829 -0.572 -0.650 0.800 RESID 25 (Y): -1.664 0.273 -1.329 0.248 0.475 -0.229 RESID 26 (L): 2.230 -0.497 -1.271 -1.476 -1.483 -0.413 RESID 27 (I): 3.902 -1.083 -1.252 0.206 -1.820 -0.177 RESID 28 (R): 1.792 -0.422 0.078 -2.538 -4.300 -0.867 RESID 29 (W): 11.671 -0.453 1.738 1.816 -0.062 0.817 RESID 30 (K): -0.540 0.190 0.473 0.725 0.295 0.640 RESID 31 (G): 1.128 ----- -0.249 0.181 ----- -0.022 RESID 32 (Y): -2.527 0.099 -0.109 1.248 0.800 0.960 RESID 33 (G): -4.263 ----- ----- -1.026 ----- 0.034 RESID 34 (S): ----- -0.031 -0.362 -1.021 0.573 ----- RESID 35 (T): -1.859 -0.059 -0.177 -0.699 -0.022 -0.332 RESID 36 (E): -0.801 0.138 -1.318 -1.071 -0.196 0.376 RESID 37 (D): 0.778 0.655 2.375 -0.164 -0.166 -0.571 RESID 38 (T): -5.002 0.162 -0.572 -0.632 0.783 -0.663 RESID 39 (W): -4.590 -0.121 0.588 -0.203 0.912 -0.232 RESID 40 (E): -0.826 0.372 ----- -1.310 1.745 1.223 RESID 41 (P): ----- -0.211 -0.038 -0.590 -0.124 ----- RESID 42 (E): -4.056 0.071 -0.848 0.604 0.779 -0.233 RESID 43 (H): -3.341 0.321 0.685 0.282 -0.182 -0.568 RESID 44 (H): 4.298 0.251 0.180 0.781 -1.278 0.084 RESID 45 (L): 0.479 0.410 1.092 -3.088 -0.659 0.249 RESID 46 (L): 6.598 -0.340 ----- 2.935 -2.753 0.258 RESID 47 (H): ----- 0.266 1.245 -1.114 -1.664 ----- RESID 48 (C): -0.697 0.272 -0.255 -0.575 -2.580 0.019 RESID 49 (E): -1.870 -0.373 0.364 1.773 -0.427 -0.550 RESID 50 (E): 0.183 0.050 0.459 0.515 -0.071 0.501 RESID 51 (F): 0.173 -0.316 0.956 -0.835 -0.393 -0.145 RESID 52 (I): 3.394 -0.563 -0.700 1.033 0.761 -0.096 RESID 53 (D): -0.039 -0.062 1.133 -0.690 -1.004 0.293 RESID 54 (E): 0.342 -0.128 -0.043 0.382 0.497 0.061 RESID 55 (F): -1.958 -0.132 0.471 0.667 0.042 -0.486 RESID 56 (N): -0.776 0.131 -0.322 -1.016 -0.315 0.490 RESID 57 (G): 0.359 ----- -1.027 -0.765 ----- 0.325 RESID 58 (L): 2.793 -0.244 -0.592 -1.270 0.285 -0.214 RESID 59 (H): 0.772 -0.065 0.093 -0.585 -1.488 0.124 RESID 60 (M): 1.921 0.135 ----- -0.443 2.467 0.262 RESID 62 (K): ----- -0.340 1.961 0.829 -1.040 ----- RESID 63 (D): 2.011 -0.373 -0.387 0.681 -1.197 -0.085 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 53 Average Difference: -0.302 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 65 Average Difference: 0.015 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 54 Average Difference: 0.116 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 60 Average Difference: 0.319 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 55 Average Difference: 0.080 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 53 Average Difference: -0.058 +/- 0.484 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.567 -0.310 RESID 2 (A): CA 52.527 52.527 52.239 0.288 RESID 2 (A): CB 19.363 19.363 20.172 -0.809 RESID 4 (G): C 173.756 173.756 172.907 0.849 RESID 4 (G): CA 45.291 45.291 45.035 0.256 RESID 5 (D): N 120.203 120.203 120.100 0.103 RESID 5 (D): HA 4.451 4.451 4.466 -0.015 RESID 5 (D): C 175.671 175.671 176.485 -0.814 RESID 5 (D): CA 54.422 54.422 54.988 -0.566 RESID 5 (D): CB 41.179 41.179 41.133 0.046 RESID 5 (D): H 8.028 8.028 8.018 0.010 RESID 6 (L): N 121.200 121.200 120.542 0.658 RESID 6 (L): HA 4.135 4.135 4.218 -0.083 RESID 6 (L): C 176.638 176.638 176.037 0.601 RESID 6 (L): CA 55.097 55.097 53.767 1.330 RESID 6 (L): CB 42.364 42.364 40.563 1.801 RESID 6 (L): H 7.873 7.873 7.413 0.460 RESID 7 (Y): N 121.938 121.938 122.214 -0.276 RESID 7 (Y): HA 4.631 4.631 4.341 0.290 RESID 7 (Y): C 175.047 175.047 176.481 -1.434 RESID 7 (Y): CA 57.261 57.261 57.239 0.022 RESID 7 (Y): CB 38.921 38.921 39.163 -0.242 RESID 7 (Y): H 8.011 8.011 7.219 0.792 RESID 8 (E): N 122.393 122.393 121.796 0.597 RESID 8 (E): HA 4.769 4.769 4.367 0.402 RESID 8 (E): C 175.583 175.583 176.025 -0.442 RESID 8 (E): CA 54.988 54.988 56.390 -1.402 RESID 8 (E): CB 32.551 32.551 28.862 3.689 RESID 8 (E): H 9.047 9.047 8.803 0.244 RESID 9 (V): N 126.546 126.546 123.190 3.356 RESID 9 (V): HA 3.092 3.092 4.263 -1.171 RESID 9 (V): C 175.170 175.170 175.013 0.157 RESID 9 (V): CA 64.309 64.309 62.464 1.845 RESID 9 (V): CB 32.983 32.983 32.557 0.426 RESID 9 (V): H 8.677 8.677 7.997 0.680 RESID 10 (E): N 126.674 126.674 128.879 -2.205 RESID 10 (E): HA 4.234 4.234 4.360 -0.126 RESID 10 (E): C 175.505 175.505 176.722 -1.217 RESID 10 (E): CA 57.459 57.459 58.040 -0.581 RESID 10 (E): CB 31.296 31.296 30.999 0.297 RESID 10 (E): H 9.120 9.120 8.713 0.407 RESID 11 (R): N 111.321 111.321 112.391 -1.070 RESID 11 (R): HA 4.115 4.115 4.629 -0.514 RESID 11 (R): C 172.330 172.330 173.973 -1.643 RESID 11 (R): CA 54.723 54.723 55.377 -0.654 RESID 11 (R): CB 32.309 32.309 31.855 0.454 RESID 11 (R): H 7.476 7.476 7.661 -0.185 RESID 12 (I): N 120.610 120.610 120.169 0.441 RESID 12 (I): HA 4.085 4.085 4.142 -0.057 RESID 12 (I): C 175.353 175.353 176.190 -0.837 RESID 12 (I): CA 60.515 60.515 61.852 -1.337 RESID 12 (I): CB 38.338 38.338 37.937 0.401 RESID 12 (I): H 8.295 8.295 8.801 -0.506 RESID 13 (V): N 122.026 122.026 125.574 -3.548 RESID 13 (V): HA 4.047 4.047 4.064 -0.017 RESID 13 (V): C 175.311 175.311 176.201 -0.890 RESID 13 (V): CA 62.460 62.460 64.232 -1.772 RESID 13 (V): CB 33.344 33.344 32.530 0.814 RESID 13 (V): H 8.939 8.939 8.734 0.205 RESID 14 (D): N 117.407 117.407 114.968 2.439 RESID 14 (D): HA 4.776 4.776 5.165 -0.389 RESID 14 (D): C 173.374 173.374 173.752 -0.378 RESID 14 (D): CA 53.034 53.034 53.164 -0.130 RESID 14 (D): CB 43.749 43.749 43.535 0.214 RESID 14 (D): H 7.236 7.236 7.922 -0.686 RESID 15 (K): N 118.628 118.628 118.016 0.612 RESID 15 (K): HA 5.517 5.517 4.437 1.080 RESID 15 (K): C 173.885 173.885 175.028 -1.143 RESID 15 (K): CA 55.716 55.716 54.869 0.847 RESID 15 (K): CB 37.575 37.575 34.892 2.683 RESID 15 (K): H 9.430 9.430 8.248 1.182 RESID 16 (R): N 120.175 120.175 116.155 4.020 RESID 16 (R): HA 4.872 4.872 4.578 0.294 RESID 16 (R): C 172.365 172.365 173.986 -1.621 RESID 16 (R): CA 54.680 54.680 54.607 0.073 RESID 16 (R): CB 32.460 32.460 32.473 -0.013 RESID 16 (R): H 9.326 9.326 8.549 0.777 RESID 17 (K): N 122.374 122.374 120.311 2.063 RESID 17 (K): HA 4.306 4.306 4.952 -0.646 RESID 17 (K): C 176.978 176.978 176.517 0.461 RESID 17 (K): CA 54.557 54.557 54.307 0.250 RESID 17 (K): CB 33.310 33.310 34.034 -0.724 RESID 17 (K): H 8.480 8.480 8.367 0.113 RESID 18 (N): N 123.092 123.092 121.843 1.249 RESID 18 (N): HA 4.482 4.482 4.544 -0.062 RESID 18 (N): CA 50.611 50.611 54.008 -3.397 RESID 18 (N): CB 39.055 39.055 39.938 -0.883 RESID 18 (N): H 8.736 8.736 8.450 0.286 RESID 19 (K): HA 3.939 3.939 4.091 -0.152 RESID 19 (K): C 177.548 177.548 177.195 0.353 RESID 19 (K): CA 58.543 58.543 58.105 0.438 RESID 19 (K): CB 31.933 31.933 31.579 0.354 RESID 20 (K): N 117.362 117.362 119.476 -2.114 RESID 20 (K): HA 4.262 4.262 4.252 0.010 RESID 20 (K): C 176.514 176.514 176.419 0.095 RESID 20 (K): CA 55.489 55.489 55.515 -0.026 RESID 20 (K): CB 32.105 32.105 32.408 -0.303 RESID 20 (K): H 7.491 7.491 7.848 -0.357 RESID 21 (G): N 107.275 107.275 108.926 -1.651 RESID 21 (G): C 173.503 173.503 173.706 -0.203 RESID 21 (G): CA 45.413 45.413 45.719 -0.306 RESID 21 (G): H 7.966 7.966 7.767 0.199 RESID 22 (K): N 119.753 119.753 117.878 1.875 RESID 22 (K): HA 4.380 4.380 3.671 0.709 RESID 22 (K): C 175.319 175.319 176.110 -0.791 RESID 22 (K): CA 53.197 53.197 54.744 -1.547 RESID 22 (K): CB 33.531 33.531 33.300 0.231 RESID 22 (K): H 7.457 7.457 7.466 -0.009 RESID 23 (W): N 120.227 120.227 120.412 -0.185 RESID 23 (W): HA 4.837 4.837 4.839 -0.002 RESID 23 (W): C 176.246 176.246 175.808 0.438 RESID 23 (W): CA 57.338 57.338 56.513 0.825 RESID 23 (W): CB 31.142 31.142 29.376 1.766 RESID 23 (W): H 8.564 8.564 8.543 0.021 RESID 24 (E): N 120.044 120.044 121.912 -1.868 RESID 24 (E): HA 4.921 4.921 5.332 -0.411 RESID 24 (E): C 174.505 174.505 175.525 -1.020 RESID 24 (E): CA 54.223 54.223 54.654 -0.431 RESID 24 (E): CB 33.711 33.711 33.982 -0.271 RESID 24 (E): H 9.257 9.257 8.641 0.616 RESID 25 (Y): N 118.993 118.993 121.105 -2.112 RESID 25 (Y): HA 5.017 5.017 4.644 0.373 RESID 25 (Y): C 173.068 173.068 174.420 -1.352 RESID 25 (Y): CA 57.173 57.173 57.112 0.061 RESID 25 (Y): CB 41.873 41.873 41.702 0.171 RESID 25 (Y): H 9.119 9.119 9.313 -0.194 RESID 26 (L): N 128.028 128.028 125.914 2.114 RESID 26 (L): HA 3.632 3.632 4.661 -1.029 RESID 26 (L): C 173.813 173.813 175.288 -1.475 RESID 26 (L): CA 53.371 53.371 55.024 -1.653 RESID 26 (L): CB 39.946 39.946 42.005 -2.059 RESID 26 (L): H 7.788 7.788 8.291 -0.503 RESID 27 (I): N 130.050 130.050 126.152 3.898 RESID 27 (I): HA 3.604 3.604 4.545 -0.941 RESID 27 (I): C 173.398 173.398 175.075 -1.677 RESID 27 (I): CA 58.760 58.760 58.672 0.088 RESID 27 (I): CB 38.186 38.186 39.355 -1.169 RESID 27 (I): H 8.752 8.752 9.191 -0.439 RESID 28 (R): N 123.071 123.071 124.066 -0.995 RESID 28 (R): HA 4.474 4.474 4.806 -0.332 RESID 28 (R): C 174.476 174.476 174.760 -0.284 RESID 28 (R): CA 52.104 52.104 54.836 -2.732 RESID 28 (R): CB 29.007 29.007 32.123 -3.116 RESID 28 (R): H 7.453 7.453 8.520 -1.067 RESID 29 (W): N 132.787 132.787 121.723 11.064 RESID 29 (W): HA 4.731 4.731 5.057 -0.326 RESID 29 (W): C 176.623 176.623 174.728 1.895 RESID 29 (W): CA 55.653 55.653 54.021 1.632 RESID 29 (W): CB 31.065 31.065 30.695 0.370 RESID 29 (W): H 9.197 9.197 8.575 0.622 RESID 30 (K): N 122.843 122.843 123.456 -0.613 RESID 30 (K): HA 4.212 4.212 3.966 0.246 RESID 30 (K): C 177.688 177.688 177.396 0.292 RESID 30 (K): CA 58.203 58.203 58.256 -0.053 RESID 30 (K): CB 33.152 33.152 32.877 0.275 RESID 30 (K): H 9.134 9.134 8.513 0.621 RESID 31 (G): N 113.057 113.057 112.605 0.452 RESID 31 (G): C 173.562 173.562 173.979 -0.417 RESID 31 (G): CA 44.973 44.973 44.775 0.198 RESID 31 (G): H 8.646 8.646 8.765 -0.119 RESID 32 (Y): N 119.993 119.993 119.953 0.040 RESID 32 (Y): HA 4.620 4.620 4.645 -0.025 RESID 32 (Y): C 175.254 175.254 175.730 -0.476 RESID 32 (Y): CA 57.742 57.742 56.000 1.742 RESID 32 (Y): CB 40.377 40.377 40.051 0.326 RESID 32 (Y): H 8.119 8.119 7.369 0.750 RESID 33 (G): N 106.930 106.930 109.893 -2.963 RESID 33 (G): CA 44.052 44.052 45.355 -1.303 RESID 33 (G): H 8.510 8.510 8.367 0.143 RESID 34 (S): HA 4.437 4.437 4.322 0.115 RESID 34 (S): C 176.594 176.594 176.520 0.074 RESID 34 (S): CA 60.033 60.033 61.004 -0.971 RESID 34 (S): CB 63.310 63.310 63.288 0.023 RESID 35 (T): N 113.722 113.722 115.312 -1.590 RESID 35 (T): HA 4.117 4.117 4.327 -0.210 RESID 35 (T): C 175.474 175.474 175.500 -0.026 RESID 35 (T): CA 63.751 63.751 63.267 0.484 RESID 35 (T): CB 68.542 68.542 68.418 0.124 RESID 35 (T): H 7.788 7.788 8.081 -0.293 RESID 36 (E): N 120.073 120.073 121.596 -1.523 RESID 36 (E): HA 4.386 4.386 4.091 0.295 RESID 36 (E): C 175.013 175.013 176.354 -1.341 RESID 36 (E): CA 55.865 55.865 56.413 -0.548 RESID 36 (E): CB 29.794 29.794 29.603 0.191 RESID 36 (E): H 7.825 7.825 7.515 0.310 RESID 37 (D): N 121.647 121.647 119.574 2.073 RESID 37 (D): HA 5.075 5.075 4.453 0.622 RESID 37 (D): C 178.071 178.071 176.253 1.818 RESID 37 (D): CA 55.606 55.606 55.054 0.552 RESID 37 (D): CB 39.712 39.712 39.656 0.056 RESID 37 (D): H 7.386 7.386 7.682 -0.296 RESID 38 (T): N 111.963 111.963 116.843 -4.880 RESID 38 (T): HA 4.675 4.675 4.591 0.084 RESID 38 (T): C 173.399 173.399 173.552 -0.153 RESID 38 (T): CA 59.483 59.483 60.362 -0.879 RESID 38 (T): CB 71.810 71.810 71.299 0.511 RESID 38 (T): H 7.821 7.821 8.611 -0.790 RESID 39 (W): N 123.340 123.340 126.383 -3.043 RESID 39 (W): HA 4.835 4.835 5.183 -0.348 RESID 39 (W): C 177.090 177.090 175.150 1.940 RESID 39 (W): CA 56.443 56.443 54.515 1.928 RESID 39 (W): CB 29.574 29.574 28.238 1.336 RESID 39 (W): H 8.546 8.546 7.897 0.649 RESID 40 (E): N 124.822 124.822 123.292 1.530 RESID 40 (E): HA 5.196 5.196 4.702 0.494 RESID 40 (E): CA 51.859 51.859 53.272 -1.413 RESID 40 (E): CB 31.934 31.934 30.380 1.554 RESID 40 (E): H 9.710 9.710 8.483 1.227 RESID 41 (P): HA 4.783 4.783 4.732 0.051 RESID 41 (P): C 178.201 178.201 178.188 0.013 RESID 41 (P): CA 62.030 62.030 63.076 -1.046 RESID 41 (P): CB 32.833 32.833 32.635 0.198 RESID 42 (E): N 118.959 118.959 125.714 -6.755 RESID 42 (E): HA 3.984 3.984 4.037 -0.053 RESID 42 (E): C 177.841 177.841 178.487 -0.646 RESID 42 (E): CA 60.156 60.156 59.641 0.515 RESID 42 (E): CB 30.554 30.554 29.671 0.883 RESID 42 (E): H 8.531 8.531 8.672 -0.141 RESID 43 (H): N 113.679 113.679 115.219 -1.540 RESID 43 (H): HA 4.592 4.592 4.383 0.209 RESID 43 (H): C 176.547 176.547 175.718 0.829 RESID 43 (H): CA 58.187 58.187 57.439 0.748 RESID 43 (H): CB 29.362 29.362 28.941 0.421 RESID 43 (H): H 7.998 7.998 8.433 -0.435 RESID 44 (H): N 119.428 119.428 115.485 3.943 RESID 44 (H): HA 4.886 4.886 4.776 0.110 RESID 44 (H): C 175.566 175.566 175.137 0.429 RESID 44 (H): CA 55.392 55.392 54.858 0.534 RESID 44 (H): CB 30.049 30.049 31.709 -1.660 RESID 44 (H): H 7.755 7.755 7.684 0.071 RESID 45 (L): N 119.789 119.789 119.798 -0.009 RESID 45 (L): HA 4.580 4.580 4.295 0.285 RESID 45 (L): C 176.926 176.926 175.765 1.161 RESID 45 (L): CA 53.930 53.930 56.947 -3.017 RESID 45 (L): CB 42.010 42.010 43.153 -1.143 RESID 45 (L): H 7.601 7.601 7.442 0.159 RESID 46 (L): N 121.462 121.462 114.807 6.655 RESID 46 (L): HA 4.100 4.100 4.381 -0.281 RESID 46 (L): CA 56.925 56.925 54.377 2.548 RESID 46 (L): CB 41.703 41.703 44.433 -2.730 RESID 46 (L): H 7.696 7.696 7.560 0.136 RESID 47 (H): HA 4.742 4.742 4.467 0.275 RESID 47 (H): C 175.940 175.940 174.738 1.202 RESID 47 (H): CA 56.483 56.483 57.953 -1.470 RESID 47 (H): CB 29.209 29.209 30.494 -1.285 RESID 48 (C): N 118.214 118.214 119.699 -1.485 RESID 48 (C): HA 4.902 4.902 4.602 0.300 RESID 48 (C): C 174.988 174.988 175.260 -0.272 RESID 48 (C): CA 57.439 57.439 57.435 0.004 RESID 48 (C): CB 28.038 28.038 30.112 -2.074 RESID 48 (C): H 7.823 7.823 7.903 -0.080 RESID 49 (E): N 122.478 122.478 125.806 -3.328 RESID 49 (E): HA 3.718 3.718 4.045 -0.327 RESID 49 (E): C 177.607 177.607 177.423 0.184 RESID 49 (E): CA 60.496 60.496 58.519 1.977 RESID 49 (E): CB 29.391 29.391 29.425 -0.034 RESID 49 (E): H 8.524 8.524 9.076 -0.552 RESID 50 (E): N 118.424 118.424 118.254 0.170 RESID 50 (E): HA 4.035 4.035 3.978 0.057 RESID 50 (E): C 178.942 178.942 178.602 0.340 RESID 50 (E): CA 59.341 59.341 59.039 0.301 RESID 50 (E): CB 28.492 28.492 29.029 -0.537 RESID 50 (E): H 9.192 9.192 8.801 0.391 RESID 51 (F): N 117.631 117.631 117.025 0.606 RESID 51 (F): HA 4.345 4.345 4.302 0.043 RESID 51 (F): C 179.013 179.013 177.875 1.138 RESID 51 (F): CA 59.916 59.916 61.194 -1.278 RESID 51 (F): CB 38.425 38.425 38.719 -0.294 RESID 51 (F): H 7.350 7.350 7.532 -0.182 RESID 52 (I): N 123.512 123.512 119.298 4.214 RESID 52 (I): HA 3.260 3.260 3.727 -0.467 RESID 52 (I): C 177.036 177.036 177.821 -0.785 RESID 52 (I): CA 65.356 65.356 64.790 0.566 RESID 52 (I): CB 38.172 38.172 37.363 0.809 RESID 52 (I): H 7.625 7.625 7.818 -0.193 RESID 53 (D): N 120.257 120.257 120.063 0.194 RESID 53 (D): HA 4.302 4.302 4.361 -0.059 RESID 53 (D): C 179.243 179.243 178.503 0.740 RESID 53 (D): CA 57.343 57.343 58.010 -0.667 RESID 53 (D): CB 40.085 40.085 40.901 -0.817 RESID 53 (D): H 8.144 8.144 8.005 0.139 RESID 54 (E): N 119.707 119.707 120.195 -0.488 RESID 54 (E): HA 3.944 3.944 4.046 -0.102 RESID 54 (E): C 178.652 178.652 178.597 0.055 RESID 54 (E): CA 59.071 59.071 59.210 -0.139 RESID 54 (E): CB 29.765 29.765 29.572 0.193 RESID 54 (E): H 7.875 7.875 7.813 0.062 RESID 55 (F): N 120.573 120.573 120.638 -0.065 RESID 55 (F): HA 4.138 4.138 4.270 -0.132 RESID 55 (F): C 177.460 177.460 177.182 0.278 RESID 55 (F): CA 61.425 61.425 60.715 0.710 RESID 55 (F): CB 39.347 39.347 39.021 0.326 RESID 55 (F): H 7.784 7.784 8.207 -0.423 RESID 56 (N): N 117.284 117.284 118.030 -0.746 RESID 56 (N): HA 4.349 4.349 4.173 0.176 RESID 56 (N): C 177.227 177.227 178.051 -0.824 RESID 56 (N): CA 54.592 54.592 56.051 -1.459 RESID 56 (N): CB 37.947 37.947 38.134 -0.187 RESID 56 (N): H 8.563 8.563 8.021 0.542 RESID 57 (G): N 107.640 107.640 107.831 -0.191 RESID 57 (G): C 174.906 174.906 175.627 -0.721 RESID 57 (G): CA 46.079 46.079 47.184 -1.105 RESID 57 (G): H 7.890 7.890 7.807 0.083 RESID 58 (L): N 120.735 120.735 117.707 3.028 RESID 58 (L): HA 4.110 4.110 4.420 -0.309 RESID 58 (L): C 177.607 177.607 178.189 -0.582 RESID 58 (L): CA 55.836 55.836 56.643 -0.807 RESID 58 (L): CB 42.340 42.340 41.467 0.873 RESID 58 (L): H 7.528 7.528 7.640 -0.112 RESID 59 (H): N 118.359 118.359 119.486 -1.127 RESID 59 (H): HA 4.417 4.417 4.443 -0.026 RESID 59 (H): C 175.499 175.499 175.649 -0.150 RESID 59 (H): CA 56.604 56.604 58.175 -1.571 RESID 59 (H): CB 30.480 30.480 31.232 -0.752 RESID 59 (H): H 7.875 7.875 7.941 -0.066 RESID 60 (M): N 120.255 120.255 120.181 0.074 RESID 60 (M): HA 4.365 4.365 4.547 -0.182 RESID 60 (M): CA 55.643 55.643 54.863 0.780 RESID 60 (M): CB 32.684 32.684 33.694 -1.010 RESID 60 (M): H 7.884 7.884 7.509 0.375 RESID 62 (K): HA 4.301 4.301 4.477 -0.176 RESID 62 (K): C 176.168 176.168 175.438 0.730 RESID 62 (K): CA 56.312 56.312 55.599 0.713 RESID 62 (K): CB 32.975 32.975 34.599 -1.624 RESID 63 (D): N 121.259 121.259 123.704 -2.445 RESID 63 (D): HA 4.540 4.540 4.612 -0.072 RESID 63 (D): C 175.024 175.024 175.852 -0.828 RESID 63 (D): CA 54.569 54.569 54.196 0.373 RESID 63 (D): CB 41.120 41.120 40.979 0.141 RESID 63 (D): H 8.263 8.263 8.513 -0.250 N HA C CA CB H RESID 4 (G): ----- ----- 0.849 0.256 ----- ----- RESID 5 (D): 0.103 -0.015 -0.814 -0.566 0.046 0.010 RESID 6 (L): 0.658 -0.083 0.601 1.330 1.801 0.460 RESID 7 (Y): -0.276 0.290 -1.434 0.022 -0.242 0.792 RESID 8 (E): 0.597 0.402 -0.442 -1.402 3.689 0.244 RESID 9 (V): 3.356 -1.171 0.157 1.845 0.426 0.680 RESID 10 (E): -2.205 -0.126 -1.217 -0.581 0.297 0.407 RESID 11 (R): -1.070 -0.514 -1.643 -0.654 0.454 -0.185 RESID 12 (I): 0.441 -0.057 -0.837 -1.337 0.401 -0.506 RESID 13 (V): -3.548 -0.017 -0.890 -1.772 0.814 0.205 RESID 14 (D): 2.439 -0.389 -0.378 -0.130 0.214 -0.686 RESID 15 (K): 0.612 1.080 -1.143 0.847 2.683 1.182 RESID 16 (R): 4.020 0.294 -1.621 0.073 -0.013 0.777 RESID 17 (K): 2.063 -0.646 0.461 0.250 -0.724 0.113 RESID 18 (N): 1.249 -0.062 ----- -3.397 -0.883 0.286 RESID 19 (K): ----- -0.152 0.353 0.438 0.354 ----- RESID 20 (K): -2.114 0.010 0.095 -0.026 -0.303 -0.357 RESID 21 (G): -1.651 ----- -0.203 -0.306 ----- 0.199 RESID 22 (K): 1.875 0.709 -0.791 -1.547 0.231 -0.009 RESID 23 (W): -0.185 -0.002 0.438 0.825 1.766 0.021 RESID 24 (E): -1.868 -0.411 -1.020 -0.431 -0.271 0.616 RESID 25 (Y): -2.112 0.373 -1.352 0.061 0.171 -0.194 RESID 26 (L): 2.114 -1.029 -1.475 -1.653 -2.059 -0.503 RESID 27 (I): 3.898 -0.941 -1.677 0.088 -1.169 -0.439 RESID 28 (R): -0.995 -0.332 -0.284 -2.732 -3.116 -1.067 RESID 29 (W): 11.064 -0.326 1.895 1.632 0.370 0.622 RESID 30 (K): -0.613 0.246 0.292 -0.053 0.275 0.621 RESID 31 (G): 0.452 ----- -0.417 0.198 ----- -0.119 RESID 32 (Y): 0.040 -0.025 -0.476 1.742 0.326 0.750 RESID 33 (G): -2.963 ----- ----- -1.303 ----- 0.143 RESID 34 (S): ----- 0.115 0.074 -0.971 0.023 ----- RESID 35 (T): -1.590 -0.210 -0.026 0.484 0.124 -0.293 RESID 36 (E): -1.523 0.295 -1.341 -0.548 0.191 0.310 RESID 37 (D): 2.073 0.622 1.818 0.552 0.056 -0.296 RESID 38 (T): -4.880 0.084 -0.153 -0.879 0.511 -0.790 RESID 39 (W): -3.043 -0.348 1.940 1.928 1.336 0.649 RESID 40 (E): 1.530 0.494 ----- -1.413 1.554 1.227 RESID 41 (P): ----- 0.051 0.013 -1.046 0.198 ----- RESID 42 (E): -6.755 -0.053 -0.646 0.515 0.883 -0.141 RESID 43 (H): -1.540 0.209 0.829 0.748 0.421 -0.435 RESID 44 (H): 3.943 0.110 0.429 0.534 -1.660 0.071 RESID 45 (L): -0.009 0.285 1.161 -3.017 -1.143 0.159 RESID 46 (L): 6.655 -0.281 ----- 2.548 -2.730 0.136 RESID 47 (H): ----- 0.275 1.202 -1.470 -1.285 ----- RESID 48 (C): -1.485 0.300 -0.272 0.004 -2.074 -0.080 RESID 49 (E): -3.328 -0.327 0.184 1.977 -0.034 -0.552 RESID 50 (E): 0.170 0.057 0.340 0.301 -0.537 0.391 RESID 51 (F): 0.606 0.043 1.138 -1.278 -0.294 -0.182 RESID 52 (I): 4.214 -0.467 -0.785 0.566 0.809 -0.193 RESID 53 (D): 0.194 -0.059 0.740 -0.667 -0.817 0.139 RESID 54 (E): -0.488 -0.102 0.055 -0.139 0.193 0.062 RESID 55 (F): -0.065 -0.132 0.278 0.710 0.326 -0.423 RESID 56 (N): -0.746 0.176 -0.824 -1.459 -0.187 0.542 RESID 57 (G): -0.191 ----- -0.721 -1.105 ----- 0.083 RESID 58 (L): 3.028 -0.309 -0.582 -0.807 0.873 -0.112 RESID 59 (H): -1.127 -0.026 -0.150 -1.571 -0.752 -0.066 RESID 60 (M): 0.074 -0.182 ----- 0.780 -1.010 0.375 RESID 62 (K): ----- -0.176 0.730 0.713 -1.624 ----- RESID 63 (D): -2.445 -0.072 -0.828 0.373 0.141 -0.250 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 53 Average Difference: -0.163 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 65 Average Difference: 0.016 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 54 Average Difference: 0.155 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 60 Average Difference: 0.194 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 55 Average Difference: 0.032 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 53 Average Difference: -0.083 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.551 -0.294 RESID 2 (A): CA 52.527 52.527 52.391 0.136 RESID 2 (A): CB 19.363 19.363 18.134 1.230 RESID 4 (G): C 173.756 173.756 173.658 0.098 RESID 4 (G): CA 45.291 45.291 44.582 0.709 RESID 5 (D): N 120.203 120.203 122.052 -1.849 RESID 5 (D): HA 4.451 4.451 3.922 0.529 RESID 5 (D): C 175.671 175.671 176.610 -0.939 RESID 5 (D): CA 54.422 54.422 55.216 -0.794 RESID 5 (D): CB 41.179 41.179 40.721 0.458 RESID 5 (D): H 8.028 8.028 8.433 -0.405 RESID 6 (L): N 121.200 121.200 118.203 2.997 RESID 6 (L): HA 4.135 4.135 3.656 0.479 RESID 6 (L): C 176.638 176.638 176.845 -0.207 RESID 6 (L): CA 55.097 55.097 55.272 -0.175 RESID 6 (L): CB 42.364 42.364 41.508 0.856 RESID 6 (L): H 7.873 7.873 7.579 0.294 RESID 7 (Y): N 121.938 121.938 113.395 8.543 RESID 7 (Y): HA 4.631 4.631 4.007 0.624 RESID 7 (Y): C 175.047 175.047 175.992 -0.945 RESID 7 (Y): CA 57.261 57.261 60.283 -3.022 RESID 7 (Y): CB 38.921 38.921 36.867 2.054 RESID 7 (Y): H 8.011 8.011 7.371 0.640 RESID 8 (E): N 122.393 122.393 121.278 1.115 RESID 8 (E): HA 4.769 4.769 4.709 0.060 RESID 8 (E): C 175.583 175.583 174.832 0.751 RESID 8 (E): CA 54.988 54.988 55.243 -0.255 RESID 8 (E): CB 32.551 32.551 31.824 0.727 RESID 8 (E): H 9.047 9.047 8.152 0.895 RESID 9 (V): N 126.546 126.546 124.208 2.338 RESID 9 (V): HA 3.092 3.092 4.268 -1.176 RESID 9 (V): C 175.170 175.170 175.370 -0.200 RESID 9 (V): CA 64.309 64.309 63.096 1.213 RESID 9 (V): CB 32.983 32.983 32.599 0.384 RESID 9 (V): H 8.677 8.677 8.475 0.202 RESID 10 (E): N 126.674 126.674 129.351 -2.677 RESID 10 (E): HA 4.234 4.234 4.286 -0.052 RESID 10 (E): C 175.505 175.505 177.090 -1.585 RESID 10 (E): CA 57.459 57.459 58.410 -0.951 RESID 10 (E): CB 31.296 31.296 30.739 0.557 RESID 10 (E): H 9.120 9.120 8.866 0.254 RESID 11 (R): N 111.321 111.321 112.128 -0.807 RESID 11 (R): HA 4.115 4.115 4.698 -0.583 RESID 11 (R): C 172.330 172.330 173.859 -1.529 RESID 11 (R): CA 54.723 54.723 55.471 -0.748 RESID 11 (R): CB 32.309 32.309 31.573 0.736 RESID 11 (R): H 7.476 7.476 7.687 -0.211 RESID 12 (I): N 120.610 120.610 119.904 0.706 RESID 12 (I): HA 4.085 4.085 4.146 -0.061 RESID 12 (I): C 175.353 175.353 176.477 -1.124 RESID 12 (I): CA 60.515 60.515 61.845 -1.330 RESID 12 (I): CB 38.338 38.338 37.897 0.441 RESID 12 (I): H 8.295 8.295 8.727 -0.432 RESID 13 (V): N 122.026 122.026 126.198 -4.172 RESID 13 (V): HA 4.047 4.047 3.991 0.056 RESID 13 (V): C 175.311 175.311 176.004 -0.693 RESID 13 (V): CA 62.460 62.460 64.301 -1.841 RESID 13 (V): CB 33.344 33.344 32.819 0.525 RESID 13 (V): H 8.939 8.939 8.922 0.017 RESID 14 (D): N 117.407 117.407 114.797 2.610 RESID 14 (D): HA 4.776 4.776 5.003 -0.227 RESID 14 (D): C 173.374 173.374 173.586 -0.212 RESID 14 (D): CA 53.034 53.034 53.072 -0.038 RESID 14 (D): CB 43.749 43.749 43.647 0.102 RESID 14 (D): H 7.236 7.236 7.618 -0.382 RESID 15 (K): N 118.628 118.628 118.191 0.437 RESID 15 (K): HA 5.517 5.517 4.461 1.056 RESID 15 (K): C 173.885 173.885 174.688 -0.803 RESID 15 (K): CA 55.716 55.716 54.767 0.949 RESID 15 (K): CB 37.575 37.575 35.423 2.152 RESID 15 (K): H 9.430 9.430 8.279 1.151 RESID 16 (R): N 120.175 120.175 117.111 3.064 RESID 16 (R): HA 4.872 4.872 4.523 0.349 RESID 16 (R): C 172.365 172.365 173.964 -1.599 RESID 16 (R): CA 54.680 54.680 55.106 -0.426 RESID 16 (R): CB 32.460 32.460 32.183 0.277 RESID 16 (R): H 9.326 9.326 8.558 0.768 RESID 17 (K): N 122.374 122.374 120.801 1.573 RESID 17 (K): HA 4.306 4.306 4.651 -0.345 RESID 17 (K): C 176.978 176.978 176.865 0.113 RESID 17 (K): CA 54.557 54.557 54.933 -0.376 RESID 17 (K): CB 33.310 33.310 33.090 0.221 RESID 17 (K): H 8.480 8.480 8.425 0.055 RESID 18 (N): N 123.092 123.092 123.440 -0.348 RESID 18 (N): HA 4.482 4.482 4.479 0.003 RESID 18 (N): CA 50.611 50.611 53.929 -3.318 RESID 18 (N): CB 39.055 39.055 40.063 -1.008 RESID 18 (N): H 8.736 8.736 8.522 0.214 RESID 19 (K): HA 3.939 3.939 4.084 -0.145 RESID 19 (K): C 177.548 177.548 177.484 0.064 RESID 19 (K): CA 58.543 58.543 58.328 0.214 RESID 19 (K): CB 31.933 31.933 31.906 0.027 RESID 20 (K): N 117.362 117.362 118.854 -1.492 RESID 20 (K): HA 4.262 4.262 4.297 -0.035 RESID 20 (K): C 176.514 176.514 176.340 0.174 RESID 20 (K): CA 55.489 55.489 55.378 0.111 RESID 20 (K): CB 32.105 32.105 32.564 -0.459 RESID 20 (K): H 7.491 7.491 7.951 -0.460 RESID 21 (G): N 107.275 107.275 108.993 -1.718 RESID 21 (G): C 173.503 173.503 173.830 -0.327 RESID 21 (G): CA 45.413 45.413 45.647 -0.234 RESID 21 (G): H 7.966 7.966 7.670 0.296 RESID 22 (K): N 119.753 119.753 119.049 0.704 RESID 22 (K): HA 4.380 4.380 4.108 0.272 RESID 22 (K): C 175.319 175.319 176.474 -1.155 RESID 22 (K): CA 53.197 53.197 54.940 -1.743 RESID 22 (K): CB 33.531 33.531 33.212 0.319 RESID 22 (K): H 7.457 7.457 7.721 -0.264 RESID 23 (W): N 120.227 120.227 122.879 -2.652 RESID 23 (W): HA 4.837 4.837 4.606 0.231 RESID 23 (W): C 176.246 176.246 175.895 0.351 RESID 23 (W): CA 57.338 57.338 57.645 -0.307 RESID 23 (W): CB 31.142 31.142 29.177 1.964 RESID 23 (W): H 8.564 8.564 8.906 -0.342 RESID 24 (E): N 120.044 120.044 121.624 -1.580 RESID 24 (E): HA 4.921 4.921 5.205 -0.284 RESID 24 (E): C 174.505 174.505 175.222 -0.717 RESID 24 (E): CA 54.223 54.223 54.912 -0.689 RESID 24 (E): CB 33.711 33.711 34.298 -0.588 RESID 24 (E): H 9.257 9.257 8.293 0.964 RESID 25 (Y): N 118.993 118.993 120.857 -1.864 RESID 25 (Y): HA 5.017 5.017 4.663 0.354 RESID 25 (Y): C 173.068 173.068 174.462 -1.394 RESID 25 (Y): CA 57.173 57.173 56.883 0.290 RESID 25 (Y): CB 41.873 41.873 41.381 0.492 RESID 25 (Y): H 9.119 9.119 9.449 -0.330 RESID 26 (L): N 128.028 128.028 125.625 2.403 RESID 26 (L): HA 3.632 3.632 4.207 -0.575 RESID 26 (L): C 173.813 173.813 175.030 -1.217 RESID 26 (L): CA 53.371 53.371 54.975 -1.604 RESID 26 (L): CB 39.946 39.946 41.817 -1.871 RESID 26 (L): H 7.788 7.788 8.227 -0.439 RESID 27 (I): N 130.050 130.050 126.342 3.708 RESID 27 (I): HA 3.604 3.604 4.614 -1.010 RESID 27 (I): C 173.398 173.398 174.656 -1.258 RESID 27 (I): CA 58.760 58.760 58.508 0.252 RESID 27 (I): CB 38.186 38.186 39.590 -1.405 RESID 27 (I): H 8.752 8.752 8.878 -0.126 RESID 28 (R): N 123.071 123.071 124.057 -0.986 RESID 28 (R): HA 4.474 4.474 4.437 0.037 RESID 28 (R): C 174.476 174.476 174.455 0.021 RESID 28 (R): CA 52.104 52.104 54.740 -2.636 RESID 28 (R): CB 29.007 29.007 32.177 -3.170 RESID 28 (R): H 7.453 7.453 8.270 -0.817 RESID 29 (W): N 132.787 132.787 120.201 12.586 RESID 29 (W): HA 4.731 4.731 5.314 -0.583 RESID 29 (W): C 176.623 176.623 174.639 1.984 RESID 29 (W): CA 55.653 55.653 53.730 1.923 RESID 29 (W): CB 31.065 31.065 31.466 -0.401 RESID 29 (W): H 9.197 9.197 8.200 0.997 RESID 30 (K): N 122.843 122.843 123.104 -0.261 RESID 30 (K): HA 4.212 4.212 4.215 -0.003 RESID 30 (K): C 177.688 177.688 177.437 0.251 RESID 30 (K): CA 58.203 58.203 58.583 -0.380 RESID 30 (K): CB 33.152 33.152 33.149 0.003 RESID 30 (K): H 9.134 9.134 8.660 0.474 RESID 31 (G): N 113.057 113.057 112.895 0.162 RESID 31 (G): C 173.562 173.562 174.617 -1.055 RESID 31 (G): CA 44.973 44.973 45.607 -0.634 RESID 31 (G): H 8.646 8.646 8.729 -0.083 RESID 32 (Y): N 119.993 119.993 121.379 -1.386 RESID 32 (Y): HA 4.620 4.620 4.775 -0.155 RESID 32 (Y): C 175.254 175.254 176.493 -1.239 RESID 32 (Y): CA 57.742 57.742 59.103 -1.361 RESID 32 (Y): CB 40.377 40.377 40.718 -0.341 RESID 32 (Y): H 8.119 8.119 7.821 0.298 RESID 33 (G): N 106.930 106.930 108.444 -1.514 RESID 33 (G): CA 44.052 44.052 46.358 -2.306 RESID 33 (G): H 8.510 8.510 8.208 0.302 RESID 34 (S): HA 4.437 4.437 4.099 0.338 RESID 34 (S): C 176.594 176.594 176.576 0.018 RESID 34 (S): CA 60.033 60.033 61.149 -1.116 RESID 34 (S): CB 63.310 63.310 63.110 0.200 RESID 35 (T): N 113.722 113.722 114.197 -0.475 RESID 35 (T): HA 4.117 4.117 4.193 -0.076 RESID 35 (T): C 175.474 175.474 175.250 0.224 RESID 35 (T): CA 63.751 63.751 63.865 -0.114 RESID 35 (T): CB 68.542 68.542 68.329 0.213 RESID 35 (T): H 7.788 7.788 8.039 -0.251 RESID 36 (E): N 120.073 120.073 121.589 -1.516 RESID 36 (E): HA 4.386 4.386 3.958 0.428 RESID 36 (E): C 175.013 175.013 176.026 -1.013 RESID 36 (E): CA 55.865 55.865 57.171 -1.306 RESID 36 (E): CB 29.794 29.794 29.693 0.101 RESID 36 (E): H 7.825 7.825 7.618 0.207 RESID 37 (D): N 121.647 121.647 119.006 2.641 RESID 37 (D): HA 5.075 5.075 4.008 1.067 RESID 37 (D): C 178.071 178.071 175.602 2.469 RESID 37 (D): CA 55.606 55.606 54.700 0.906 RESID 37 (D): CB 39.712 39.712 39.202 0.510 RESID 37 (D): H 7.386 7.386 7.798 -0.412 RESID 38 (T): N 111.963 111.963 114.277 -2.314 RESID 38 (T): HA 4.675 4.675 4.268 0.407 RESID 38 (T): C 173.399 173.399 174.076 -0.677 RESID 38 (T): CA 59.483 59.483 60.188 -0.704 RESID 38 (T): CB 71.810 71.810 71.432 0.378 RESID 38 (T): H 7.821 7.821 7.836 -0.015 RESID 39 (W): N 123.340 123.340 127.599 -4.259 RESID 39 (W): HA 4.835 4.835 4.866 -0.031 RESID 39 (W): C 177.090 177.090 175.412 1.678 RESID 39 (W): CA 56.443 56.443 56.678 -0.235 RESID 39 (W): CB 29.574 29.574 28.526 1.048 RESID 39 (W): H 8.546 8.546 8.861 -0.315 RESID 40 (E): N 124.822 124.822 124.647 0.175 RESID 40 (E): HA 5.196 5.196 4.981 0.215 RESID 40 (E): CA 51.859 51.859 52.667 -0.808 RESID 40 (E): CB 31.934 31.934 30.860 1.074 RESID 40 (E): H 9.710 9.710 8.655 1.055 RESID 41 (P): HA 4.783 4.783 5.057 -0.274 RESID 41 (P): C 178.201 178.201 178.470 -0.269 RESID 41 (P): CA 62.030 62.030 62.669 -0.639 RESID 41 (P): CB 32.833 32.833 33.004 -0.171 RESID 42 (E): N 118.959 118.959 122.587 -3.628 RESID 42 (E): HA 3.984 3.984 3.937 0.047 RESID 42 (E): C 177.841 177.841 177.586 0.255 RESID 42 (E): CA 60.156 60.156 60.051 0.105 RESID 42 (E): CB 30.554 30.554 29.965 0.589 RESID 42 (E): H 8.531 8.531 8.556 -0.025 RESID 43 (H): N 113.679 113.679 114.954 -1.275 RESID 43 (H): HA 4.592 4.592 4.344 0.248 RESID 43 (H): C 176.547 176.547 175.294 1.253 RESID 43 (H): CA 58.187 58.187 57.754 0.433 RESID 43 (H): CB 29.362 29.362 29.362 0.000 RESID 43 (H): H 7.998 7.998 8.659 -0.661 RESID 44 (H): N 119.428 119.428 115.249 4.179 RESID 44 (H): HA 4.886 4.886 4.632 0.254 RESID 44 (H): C 175.566 175.566 175.912 -0.346 RESID 44 (H): CA 55.392 55.392 56.060 -0.668 RESID 44 (H): CB 30.049 30.049 32.629 -2.580 RESID 44 (H): H 7.755 7.755 7.874 -0.119 RESID 45 (L): N 119.789 119.789 118.780 1.009 RESID 45 (L): HA 4.580 4.580 4.301 0.279 RESID 45 (L): C 176.926 176.926 176.016 0.910 RESID 45 (L): CA 53.930 53.930 57.423 -3.493 RESID 45 (L): CB 42.010 42.010 42.689 -0.679 RESID 45 (L): H 7.601 7.601 7.782 -0.181 RESID 46 (L): N 121.462 121.462 114.717 6.745 RESID 46 (L): HA 4.100 4.100 4.284 -0.184 RESID 46 (L): CA 56.925 56.925 53.830 3.095 RESID 46 (L): CB 41.703 41.703 44.185 -2.482 RESID 46 (L): H 7.696 7.696 7.430 0.266 RESID 47 (H): HA 4.742 4.742 4.417 0.325 RESID 47 (H): C 175.940 175.940 174.545 1.395 RESID 47 (H): CA 56.483 56.483 57.279 -0.796 RESID 47 (H): CB 29.209 29.209 30.779 -1.570 RESID 48 (C): N 118.214 118.214 119.035 -0.821 RESID 48 (C): HA 4.902 4.902 4.675 0.227 RESID 48 (C): C 174.988 174.988 175.281 -0.293 RESID 48 (C): CA 57.439 57.439 57.906 -0.467 RESID 48 (C): CB 28.038 28.038 30.632 -2.594 RESID 48 (C): H 7.823 7.823 7.670 0.153 RESID 49 (E): N 122.478 122.478 123.947 -1.469 RESID 49 (E): HA 3.718 3.718 4.062 -0.344 RESID 49 (E): C 177.607 177.607 177.290 0.317 RESID 49 (E): CA 60.496 60.496 58.626 1.870 RESID 49 (E): CB 29.391 29.391 29.854 -0.463 RESID 49 (E): H 8.524 8.524 9.005 -0.481 RESID 50 (E): N 118.424 118.424 118.403 0.021 RESID 50 (E): HA 4.035 4.035 4.070 -0.035 RESID 50 (E): C 178.942 178.942 178.771 0.171 RESID 50 (E): CA 59.341 59.341 59.075 0.265 RESID 50 (E): CB 28.492 28.492 28.660 -0.168 RESID 50 (E): H 9.192 9.192 8.898 0.294 RESID 51 (F): N 117.631 117.631 117.508 0.123 RESID 51 (F): HA 4.345 4.345 4.601 -0.256 RESID 51 (F): C 179.013 179.013 178.259 0.754 RESID 51 (F): CA 59.916 59.916 60.810 -0.894 RESID 51 (F): CB 38.425 38.425 38.329 0.096 RESID 51 (F): H 7.350 7.350 7.858 -0.508 RESID 52 (I): N 123.512 123.512 119.209 4.303 RESID 52 (I): HA 3.260 3.260 3.842 -0.582 RESID 52 (I): C 177.036 177.036 177.701 -0.665 RESID 52 (I): CA 65.356 65.356 64.071 1.285 RESID 52 (I): CB 38.172 38.172 37.382 0.791 RESID 52 (I): H 7.625 7.625 7.372 0.253 RESID 53 (D): N 120.257 120.257 120.139 0.118 RESID 53 (D): HA 4.302 4.302 4.377 -0.075 RESID 53 (D): C 179.243 179.243 178.349 0.894 RESID 53 (D): CA 57.343 57.343 57.888 -0.545 RESID 53 (D): CB 40.085 40.085 40.963 -0.878 RESID 53 (D): H 8.144 8.144 8.091 0.053 RESID 54 (E): N 119.707 119.707 119.290 0.417 RESID 54 (E): HA 3.944 3.944 4.031 -0.087 RESID 54 (E): C 178.652 178.652 178.726 -0.074 RESID 54 (E): CA 59.071 59.071 58.600 0.471 RESID 54 (E): CB 29.765 29.765 29.177 0.588 RESID 54 (E): H 7.875 7.875 7.768 0.107 RESID 55 (F): N 120.573 120.573 122.405 -1.832 RESID 55 (F): HA 4.138 4.138 4.262 -0.124 RESID 55 (F): C 177.460 177.460 176.735 0.725 RESID 55 (F): CA 61.425 61.425 61.028 0.397 RESID 55 (F): CB 39.347 39.347 39.331 0.016 RESID 55 (F): H 7.784 7.784 8.196 -0.412 RESID 56 (N): N 117.284 117.284 117.124 0.160 RESID 56 (N): HA 4.349 4.349 4.230 0.119 RESID 56 (N): C 177.227 177.227 177.986 -0.759 RESID 56 (N): CA 54.592 54.592 55.464 -0.872 RESID 56 (N): CB 37.947 37.947 37.978 -0.031 RESID 56 (N): H 8.563 8.563 8.067 0.496 RESID 57 (G): N 107.640 107.640 108.143 -0.503 RESID 57 (G): C 174.906 174.906 175.146 -0.240 RESID 57 (G): CA 46.079 46.079 46.603 -0.524 RESID 57 (G): H 7.890 7.890 7.677 0.213 RESID 58 (L): N 120.735 120.735 116.743 3.992 RESID 58 (L): HA 4.110 4.110 4.413 -0.303 RESID 58 (L): C 177.607 177.607 177.803 -0.196 RESID 58 (L): CA 55.836 55.836 56.697 -0.861 RESID 58 (L): CB 42.340 42.340 41.679 0.661 RESID 58 (L): H 7.528 7.528 7.545 -0.017 RESID 59 (H): N 118.359 118.359 118.119 0.240 RESID 59 (H): HA 4.417 4.417 4.393 0.024 RESID 59 (H): C 175.499 175.499 174.724 0.775 RESID 59 (H): CA 56.604 56.604 58.015 -1.411 RESID 59 (H): CB 30.480 30.480 30.941 -0.461 RESID 59 (H): H 7.875 7.875 8.044 -0.169 RESID 60 (M): N 120.255 120.255 119.736 0.519 RESID 60 (M): HA 4.365 4.365 4.457 -0.092 RESID 60 (M): CA 55.643 55.643 54.773 0.870 RESID 60 (M): CB 32.684 32.684 33.241 -0.557 RESID 60 (M): H 7.884 7.884 7.395 0.489 RESID 62 (K): HA 4.301 4.301 4.414 -0.113 RESID 62 (K): C 176.168 176.168 174.779 1.389 RESID 62 (K): CA 56.312 56.312 56.159 0.153 RESID 62 (K): CB 32.975 32.975 34.094 -1.119 RESID 63 (D): N 121.259 121.259 124.164 -2.905 RESID 63 (D): HA 4.540 4.540 4.599 -0.059 RESID 63 (D): C 175.024 175.024 176.573 -1.549 RESID 63 (D): CA 54.569 54.569 53.651 0.918 RESID 63 (D): CB 41.120 41.120 41.754 -0.634 RESID 63 (D): H 8.263 8.263 8.305 -0.042 N HA C CA CB H RESID 4 (G): ----- ----- 0.098 0.709 ----- ----- RESID 5 (D): -1.849 0.529 -0.939 -0.794 0.458 -0.405 RESID 6 (L): 2.997 0.479 -0.207 -0.175 0.856 0.294 RESID 7 (Y): 8.543 0.624 -0.945 -3.022 2.054 0.640 RESID 8 (E): 1.115 0.060 0.751 -0.255 0.727 0.895 RESID 9 (V): 2.338 -1.176 -0.200 1.213 0.384 0.202 RESID 10 (E): -2.677 -0.052 -1.585 -0.951 0.557 0.254 RESID 11 (R): -0.807 -0.583 -1.529 -0.748 0.736 -0.211 RESID 12 (I): 0.706 -0.061 -1.124 -1.330 0.441 -0.432 RESID 13 (V): -4.172 0.056 -0.693 -1.841 0.525 0.017 RESID 14 (D): 2.610 -0.227 -0.212 -0.038 0.102 -0.382 RESID 15 (K): 0.437 1.056 -0.803 0.949 2.152 1.151 RESID 16 (R): 3.064 0.349 -1.599 -0.426 0.277 0.768 RESID 17 (K): 1.573 -0.345 0.113 -0.376 0.221 0.055 RESID 18 (N): -0.348 0.003 ----- -3.318 -1.008 0.214 RESID 19 (K): ----- -0.145 0.064 0.214 0.027 ----- RESID 20 (K): -1.492 -0.035 0.174 0.111 -0.459 -0.460 RESID 21 (G): -1.718 ----- -0.327 -0.234 ----- 0.296 RESID 22 (K): 0.704 0.272 -1.155 -1.743 0.319 -0.264 RESID 23 (W): -2.652 0.231 0.351 -0.307 1.964 -0.342 RESID 24 (E): -1.580 -0.284 -0.717 -0.689 -0.588 0.964 RESID 25 (Y): -1.864 0.354 -1.394 0.290 0.492 -0.330 RESID 26 (L): 2.403 -0.575 -1.217 -1.604 -1.871 -0.439 RESID 27 (I): 3.708 -1.010 -1.258 0.252 -1.405 -0.126 RESID 28 (R): -0.986 0.037 0.021 -2.636 -3.170 -0.817 RESID 29 (W): 12.586 -0.583 1.984 1.923 -0.401 0.997 RESID 30 (K): -0.261 -0.003 0.251 -0.380 0.003 0.474 RESID 31 (G): 0.162 ----- -1.055 -0.634 ----- -0.083 RESID 32 (Y): -1.386 -0.155 -1.239 -1.361 -0.341 0.298 RESID 33 (G): -1.514 ----- ----- -2.306 ----- 0.302 RESID 34 (S): ----- 0.338 0.018 -1.116 0.200 ----- RESID 35 (T): -0.475 -0.076 0.224 -0.114 0.213 -0.251 RESID 36 (E): -1.516 0.428 -1.013 -1.306 0.101 0.207 RESID 37 (D): 2.641 1.067 2.469 0.906 0.510 -0.412 RESID 38 (T): -2.314 0.407 -0.677 -0.704 0.378 -0.015 RESID 39 (W): -4.259 -0.031 1.678 -0.235 1.048 -0.315 RESID 40 (E): 0.175 0.215 ----- -0.808 1.074 1.055 RESID 41 (P): ----- -0.274 -0.269 -0.639 -0.171 ----- RESID 42 (E): -3.628 0.047 0.255 0.105 0.589 -0.025 RESID 43 (H): -1.275 0.248 1.253 0.433 0.000 -0.661 RESID 44 (H): 4.179 0.254 -0.346 -0.668 -2.580 -0.119 RESID 45 (L): 1.009 0.279 0.910 -3.493 -0.679 -0.181 RESID 46 (L): 6.745 -0.184 ----- 3.095 -2.482 0.266 RESID 47 (H): ----- 0.325 1.395 -0.796 -1.570 ----- RESID 48 (C): -0.821 0.227 -0.293 -0.467 -2.594 0.153 RESID 49 (E): -1.469 -0.344 0.317 1.870 -0.463 -0.481 RESID 50 (E): 0.021 -0.035 0.171 0.265 -0.168 0.294 RESID 51 (F): 0.123 -0.256 0.754 -0.894 0.096 -0.508 RESID 52 (I): 4.303 -0.582 -0.665 1.285 0.791 0.253 RESID 53 (D): 0.118 -0.075 0.894 -0.545 -0.878 0.053 RESID 54 (E): 0.417 -0.087 -0.074 0.471 0.588 0.107 RESID 55 (F): -1.832 -0.124 0.725 0.397 0.016 -0.412 RESID 56 (N): 0.160 0.119 -0.759 -0.872 -0.031 0.496 RESID 57 (G): -0.503 ----- -0.240 -0.524 ----- 0.213 RESID 58 (L): 3.992 -0.303 -0.196 -0.861 0.661 -0.017 RESID 59 (H): 0.240 0.024 0.775 -1.411 -0.461 -0.169 RESID 60 (M): 0.519 -0.092 ----- 0.870 -0.557 0.489 RESID 62 (K): ----- -0.113 1.389 0.153 -1.119 ----- RESID 63 (D): -2.905 -0.059 -1.549 0.918 -0.634 -0.042 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 53 Average Difference: -0.439 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 65 Average Difference: -0.006 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 54 Average Difference: 0.134 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 60 Average Difference: 0.401 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 55 Average Difference: 0.070 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 53 Average Difference: -0.066 +/- 0.458 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.562 -0.305 RESID 2 (A): CA 52.527 52.527 51.317 1.210 RESID 2 (A): CB 19.363 19.363 19.465 -0.102 RESID 4 (G): C 173.756 173.756 172.265 1.491 RESID 4 (G): CA 45.291 45.291 44.472 0.819 RESID 5 (D): N 120.203 120.203 118.386 1.817 RESID 5 (D): HA 4.451 4.451 4.354 0.097 RESID 5 (D): C 175.671 175.671 176.432 -0.761 RESID 5 (D): CA 54.422 54.422 55.226 -0.804 RESID 5 (D): CB 41.179 41.179 41.185 -0.006 RESID 5 (D): H 8.028 8.028 8.152 -0.124 RESID 6 (L): N 121.200 121.200 120.153 1.047 RESID 6 (L): HA 4.135 4.135 4.381 -0.246 RESID 6 (L): C 176.638 176.638 176.172 0.466 RESID 6 (L): CA 55.097 55.097 53.668 1.429 RESID 6 (L): CB 42.364 42.364 40.119 2.245 RESID 6 (L): H 7.873 7.873 7.478 0.395 RESID 7 (Y): N 121.938 121.938 121.929 0.009 RESID 7 (Y): HA 4.631 4.631 4.040 0.591 RESID 7 (Y): C 175.047 175.047 176.461 -1.414 RESID 7 (Y): CA 57.261 57.261 60.309 -3.048 RESID 7 (Y): CB 38.921 38.921 38.868 0.053 RESID 7 (Y): H 8.011 8.011 7.025 0.986 RESID 8 (E): N 122.393 122.393 117.123 5.270 RESID 8 (E): HA 4.769 4.769 4.570 0.199 RESID 8 (E): C 175.583 175.583 174.790 0.793 RESID 8 (E): CA 54.988 54.988 55.099 -0.111 RESID 8 (E): CB 32.551 32.551 31.421 1.130 RESID 8 (E): H 9.047 9.047 7.890 1.157 RESID 9 (V): N 126.546 126.546 125.149 1.397 RESID 9 (V): HA 3.092 3.092 4.559 -1.467 RESID 9 (V): C 175.170 175.170 174.936 0.234 RESID 9 (V): CA 64.309 64.309 63.301 1.008 RESID 9 (V): CB 32.983 32.983 32.809 0.174 RESID 9 (V): H 8.677 8.677 8.491 0.186 RESID 10 (E): N 126.674 126.674 128.347 -1.673 RESID 10 (E): HA 4.234 4.234 4.342 -0.108 RESID 10 (E): C 175.505 175.505 176.608 -1.103 RESID 10 (E): CA 57.459 57.459 58.626 -1.167 RESID 10 (E): CB 31.296 31.296 30.918 0.379 RESID 10 (E): H 9.120 9.120 8.987 0.133 RESID 11 (R): N 111.321 111.321 113.031 -1.710 RESID 11 (R): HA 4.115 4.115 4.912 -0.797 RESID 11 (R): C 172.330 172.330 174.302 -1.972 RESID 11 (R): CA 54.723 54.723 54.704 0.019 RESID 11 (R): CB 32.309 32.309 32.881 -0.572 RESID 11 (R): H 7.476 7.476 7.680 -0.204 RESID 12 (I): N 120.610 120.610 120.829 -0.219 RESID 12 (I): HA 4.085 4.085 4.199 -0.114 RESID 12 (I): C 175.353 175.353 176.573 -1.220 RESID 12 (I): CA 60.515 60.515 61.694 -1.179 RESID 12 (I): CB 38.338 38.338 37.698 0.640 RESID 12 (I): H 8.295 8.295 8.793 -0.498 RESID 13 (V): N 122.026 122.026 128.720 -6.694 RESID 13 (V): HA 4.047 4.047 3.827 0.220 RESID 13 (V): C 175.311 175.311 176.421 -1.110 RESID 13 (V): CA 62.460 62.460 65.422 -2.962 RESID 13 (V): CB 33.344 33.344 32.489 0.855 RESID 13 (V): H 8.939 8.939 8.765 0.174 RESID 14 (D): N 117.407 117.407 115.243 2.164 RESID 14 (D): HA 4.776 4.776 4.926 -0.150 RESID 14 (D): C 173.374 173.374 173.432 -0.058 RESID 14 (D): CA 53.034 53.034 53.274 -0.240 RESID 14 (D): CB 43.749 43.749 43.173 0.576 RESID 14 (D): H 7.236 7.236 7.890 -0.654 RESID 15 (K): N 118.628 118.628 118.147 0.481 RESID 15 (K): HA 5.517 5.517 4.346 1.171 RESID 15 (K): C 173.885 173.885 174.783 -0.898 RESID 15 (K): CA 55.716 55.716 54.778 0.938 RESID 15 (K): CB 37.575 37.575 34.597 2.978 RESID 15 (K): H 9.430 9.430 8.126 1.304 RESID 16 (R): N 120.175 120.175 116.499 3.676 RESID 16 (R): HA 4.872 4.872 4.483 0.389 RESID 16 (R): C 172.365 172.365 173.321 -0.956 RESID 16 (R): CA 54.680 54.680 54.578 0.102 RESID 16 (R): CB 32.460 32.460 31.962 0.498 RESID 16 (R): H 9.326 9.326 8.438 0.888 RESID 17 (K): N 122.374 122.374 120.514 1.860 RESID 17 (K): HA 4.306 4.306 4.820 -0.514 RESID 17 (K): C 176.978 176.978 176.624 0.354 RESID 17 (K): CA 54.557 54.557 54.718 -0.161 RESID 17 (K): CB 33.310 33.310 33.529 -0.219 RESID 17 (K): H 8.480 8.480 8.359 0.121 RESID 18 (N): N 123.092 123.092 123.335 -0.243 RESID 18 (N): HA 4.482 4.482 4.643 -0.161 RESID 18 (N): CA 50.611 50.611 53.773 -3.162 RESID 18 (N): CB 39.055 39.055 40.122 -1.067 RESID 18 (N): H 8.736 8.736 8.399 0.337 RESID 19 (K): HA 3.939 3.939 4.085 -0.146 RESID 19 (K): C 177.548 177.548 177.437 0.111 RESID 19 (K): CA 58.543 58.543 58.371 0.172 RESID 19 (K): CB 31.933 31.933 31.867 0.066 RESID 20 (K): N 117.362 117.362 118.060 -0.698 RESID 20 (K): HA 4.262 4.262 4.446 -0.184 RESID 20 (K): C 176.514 176.514 176.277 0.237 RESID 20 (K): CA 55.489 55.489 54.758 0.730 RESID 20 (K): CB 32.105 32.105 31.918 0.187 RESID 20 (K): H 7.491 7.491 7.979 -0.488 RESID 21 (G): N 107.275 107.275 108.340 -1.065 RESID 21 (G): C 173.503 173.503 173.713 -0.210 RESID 21 (G): CA 45.413 45.413 45.648 -0.235 RESID 21 (G): H 7.966 7.966 7.602 0.364 RESID 22 (K): N 119.753 119.753 118.027 1.726 RESID 22 (K): HA 4.380 4.380 4.254 0.126 RESID 22 (K): C 175.319 175.319 176.260 -0.941 RESID 22 (K): CA 53.197 53.197 54.569 -1.372 RESID 22 (K): CB 33.531 33.531 33.388 0.143 RESID 22 (K): H 7.457 7.457 7.578 -0.121 RESID 23 (W): N 120.227 120.227 121.980 -1.753 RESID 23 (W): HA 4.837 4.837 4.658 0.179 RESID 23 (W): C 176.246 176.246 175.911 0.335 RESID 23 (W): CA 57.338 57.338 57.587 -0.249 RESID 23 (W): CB 31.142 31.142 29.119 2.023 RESID 23 (W): H 8.564 8.564 9.065 -0.501 RESID 24 (E): N 120.044 120.044 122.026 -1.982 RESID 24 (E): HA 4.921 4.921 5.083 -0.162 RESID 24 (E): C 174.505 174.505 175.344 -0.839 RESID 24 (E): CA 54.223 54.223 54.832 -0.609 RESID 24 (E): CB 33.711 33.711 33.947 -0.236 RESID 24 (E): H 9.257 9.257 8.471 0.786 RESID 25 (Y): N 118.993 118.993 121.018 -2.025 RESID 25 (Y): HA 5.017 5.017 4.649 0.368 RESID 25 (Y): C 173.068 173.068 174.224 -1.156 RESID 25 (Y): CA 57.173 57.173 57.113 0.060 RESID 25 (Y): CB 41.873 41.873 41.487 0.386 RESID 25 (Y): H 9.119 9.119 9.235 -0.116 RESID 26 (L): N 128.028 128.028 125.756 2.272 RESID 26 (L): HA 3.632 3.632 4.687 -1.055 RESID 26 (L): C 173.813 173.813 175.391 -1.578 RESID 26 (L): CA 53.371 53.371 55.071 -1.700 RESID 26 (L): CB 39.946 39.946 42.288 -2.342 RESID 26 (L): H 7.788 7.788 8.238 -0.450 RESID 27 (I): N 130.050 130.050 127.127 2.923 RESID 27 (I): HA 3.604 3.604 4.767 -1.163 RESID 27 (I): C 173.398 173.398 174.251 -0.853 RESID 27 (I): CA 58.760 58.760 58.429 0.331 RESID 27 (I): CB 38.186 38.186 40.545 -2.359 RESID 27 (I): H 8.752 8.752 9.225 -0.473 RESID 28 (R): N 123.071 123.071 119.293 3.778 RESID 28 (R): HA 4.474 4.474 5.077 -0.603 RESID 28 (R): C 174.476 174.476 175.712 -1.236 RESID 28 (R): CA 52.104 52.104 53.584 -1.480 RESID 28 (R): CB 29.007 29.007 33.357 -4.350 RESID 28 (R): H 7.453 7.453 8.476 -1.023 RESID 29 (W): N 132.787 132.787 122.641 10.146 RESID 29 (W): HA 4.731 4.731 5.118 -0.387 RESID 29 (W): C 176.623 176.623 177.037 -0.414 RESID 29 (W): CA 55.653 55.653 54.677 0.976 RESID 29 (W): CB 31.065 31.065 30.613 0.452 RESID 29 (W): H 9.197 9.197 8.249 0.948 RESID 30 (K): N 122.843 122.843 121.008 1.835 RESID 30 (K): HA 4.212 4.212 4.116 0.096 RESID 30 (K): C 177.688 177.688 177.777 -0.089 RESID 30 (K): CA 58.203 58.203 58.011 0.192 RESID 30 (K): CB 33.152 33.152 32.926 0.226 RESID 30 (K): H 9.134 9.134 8.736 0.398 RESID 31 (G): N 113.057 113.057 113.681 -0.624 RESID 31 (G): C 173.562 173.562 173.784 -0.222 RESID 31 (G): CA 44.973 44.973 44.885 0.088 RESID 31 (G): H 8.646 8.646 9.034 -0.388 RESID 32 (Y): N 119.993 119.993 121.587 -1.594 RESID 32 (Y): HA 4.620 4.620 4.718 -0.098 RESID 32 (Y): C 175.254 175.254 175.173 0.081 RESID 32 (Y): CA 57.742 57.742 56.918 0.824 RESID 32 (Y): CB 40.377 40.377 40.009 0.368 RESID 32 (Y): H 8.119 8.119 7.506 0.613 RESID 33 (G): N 106.930 106.930 110.174 -3.244 RESID 33 (G): CA 44.052 44.052 44.912 -0.860 RESID 33 (G): H 8.510 8.510 8.420 0.090 RESID 34 (S): HA 4.437 4.437 4.672 -0.235 RESID 34 (S): C 176.594 176.594 176.869 -0.275 RESID 34 (S): CA 60.033 60.033 60.534 -0.501 RESID 34 (S): CB 63.310 63.310 62.998 0.312 RESID 35 (T): N 113.722 113.722 114.654 -0.932 RESID 35 (T): HA 4.117 4.117 4.116 0.001 RESID 35 (T): C 175.474 175.474 175.600 -0.126 RESID 35 (T): CA 63.751 63.751 63.978 -0.227 RESID 35 (T): CB 68.542 68.542 68.511 0.031 RESID 35 (T): H 7.788 7.788 8.101 -0.313 RESID 36 (E): N 120.073 120.073 120.688 -0.615 RESID 36 (E): HA 4.386 4.386 4.073 0.313 RESID 36 (E): C 175.013 175.013 176.129 -1.116 RESID 36 (E): CA 55.865 55.865 57.142 -1.277 RESID 36 (E): CB 29.794 29.794 29.983 -0.189 RESID 36 (E): H 7.825 7.825 7.473 0.352 RESID 37 (D): N 121.647 121.647 120.574 1.073 RESID 37 (D): HA 5.075 5.075 4.405 0.670 RESID 37 (D): C 178.071 178.071 176.124 1.947 RESID 37 (D): CA 55.606 55.606 55.336 0.270 RESID 37 (D): CB 39.712 39.712 39.583 0.129 RESID 37 (D): H 7.386 7.386 7.771 -0.385 RESID 38 (T): N 111.963 111.963 115.557 -3.594 RESID 38 (T): HA 4.675 4.675 4.280 0.395 RESID 38 (T): C 173.399 173.399 173.680 -0.281 RESID 38 (T): CA 59.483 59.483 60.382 -0.899 RESID 38 (T): CB 71.810 71.810 70.467 1.343 RESID 38 (T): H 7.821 7.821 8.107 -0.286 RESID 39 (W): N 123.340 123.340 127.296 -3.956 RESID 39 (W): HA 4.835 4.835 5.292 -0.457 RESID 39 (W): C 177.090 177.090 175.688 1.402 RESID 39 (W): CA 56.443 56.443 54.927 1.516 RESID 39 (W): CB 29.574 29.574 28.961 0.613 RESID 39 (W): H 8.546 8.546 7.754 0.792 RESID 40 (E): N 124.822 124.822 125.221 -0.399 RESID 40 (E): HA 5.196 5.196 4.781 0.415 RESID 40 (E): CA 51.859 51.859 53.107 -1.248 RESID 40 (E): CB 31.934 31.934 30.347 1.587 RESID 40 (E): H 9.710 9.710 8.451 1.259 RESID 41 (P): HA 4.783 4.783 4.907 -0.124 RESID 41 (P): C 178.201 178.201 178.179 0.022 RESID 41 (P): CA 62.030 62.030 62.661 -0.631 RESID 41 (P): CB 32.833 32.833 33.083 -0.249 RESID 42 (E): N 118.959 118.959 124.083 -5.124 RESID 42 (E): HA 3.984 3.984 3.999 -0.015 RESID 42 (E): C 177.841 177.841 178.405 -0.564 RESID 42 (E): CA 60.156 60.156 59.569 0.587 RESID 42 (E): CB 30.554 30.554 29.570 0.984 RESID 42 (E): H 8.531 8.531 8.459 0.072 RESID 43 (H): N 113.679 113.679 115.214 -1.535 RESID 43 (H): HA 4.592 4.592 4.382 0.210 RESID 43 (H): C 176.547 176.547 175.652 0.895 RESID 43 (H): CA 58.187 58.187 57.523 0.664 RESID 43 (H): CB 29.362 29.362 29.403 -0.041 RESID 43 (H): H 7.998 7.998 8.168 -0.170 RESID 44 (H): N 119.428 119.428 114.480 4.948 RESID 44 (H): HA 4.886 4.886 4.790 0.096 RESID 44 (H): C 175.566 175.566 175.290 0.276 RESID 44 (H): CA 55.392 55.392 55.819 -0.427 RESID 44 (H): CB 30.049 30.049 31.805 -1.756 RESID 44 (H): H 7.755 7.755 7.769 -0.014 RESID 45 (L): N 119.789 119.789 120.071 -0.282 RESID 45 (L): HA 4.580 4.580 4.259 0.321 RESID 45 (L): C 176.926 176.926 175.743 1.183 RESID 45 (L): CA 53.930 53.930 57.172 -3.242 RESID 45 (L): CB 42.010 42.010 42.962 -0.952 RESID 45 (L): H 7.601 7.601 7.440 0.161 RESID 46 (L): N 121.462 121.462 114.716 6.746 RESID 46 (L): HA 4.100 4.100 4.371 -0.271 RESID 46 (L): CA 56.925 56.925 53.889 3.036 RESID 46 (L): CB 41.703 41.703 44.977 -3.274 RESID 46 (L): H 7.696 7.696 7.583 0.113 RESID 47 (H): HA 4.742 4.742 4.490 0.252 RESID 47 (H): C 175.940 175.940 174.545 1.395 RESID 47 (H): CA 56.483 56.483 56.644 -0.161 RESID 47 (H): CB 29.209 29.209 30.356 -1.147 RESID 48 (C): N 118.214 118.214 120.771 -2.557 RESID 48 (C): HA 4.902 4.902 4.613 0.289 RESID 48 (C): C 174.988 174.988 175.536 -0.548 RESID 48 (C): CA 57.439 57.439 57.961 -0.522 RESID 48 (C): CB 28.038 28.038 30.347 -2.309 RESID 48 (C): H 7.823 7.823 7.460 0.363 RESID 49 (E): N 122.478 122.478 125.959 -3.481 RESID 49 (E): HA 3.718 3.718 4.062 -0.344 RESID 49 (E): C 177.607 177.607 177.397 0.210 RESID 49 (E): CA 60.496 60.496 58.382 2.114 RESID 49 (E): CB 29.391 29.391 29.337 0.054 RESID 49 (E): H 8.524 8.524 9.100 -0.576 RESID 50 (E): N 118.424 118.424 118.574 -0.150 RESID 50 (E): HA 4.035 4.035 3.983 0.052 RESID 50 (E): C 178.942 178.942 178.635 0.307 RESID 50 (E): CA 59.341 59.341 59.185 0.156 RESID 50 (E): CB 28.492 28.492 29.080 -0.588 RESID 50 (E): H 9.192 9.192 8.831 0.361 RESID 51 (F): N 117.631 117.631 116.625 1.006 RESID 51 (F): HA 4.345 4.345 4.280 0.065 RESID 51 (F): C 179.013 179.013 177.685 1.328 RESID 51 (F): CA 59.916 59.916 61.395 -1.479 RESID 51 (F): CB 38.425 38.425 38.584 -0.159 RESID 51 (F): H 7.350 7.350 7.641 -0.291 RESID 52 (I): N 123.512 123.512 119.364 4.148 RESID 52 (I): HA 3.260 3.260 3.727 -0.467 RESID 52 (I): C 177.036 177.036 177.670 -0.634 RESID 52 (I): CA 65.356 65.356 64.302 1.054 RESID 52 (I): CB 38.172 38.172 37.471 0.701 RESID 52 (I): H 7.625 7.625 7.816 -0.191 RESID 53 (D): N 120.257 120.257 120.305 -0.048 RESID 53 (D): HA 4.302 4.302 4.351 -0.049 RESID 53 (D): C 179.243 179.243 178.388 0.855 RESID 53 (D): CA 57.343 57.343 57.894 -0.551 RESID 53 (D): CB 40.085 40.085 41.021 -0.936 RESID 53 (D): H 8.144 8.144 8.280 -0.136 RESID 54 (E): N 119.707 119.707 120.022 -0.315 RESID 54 (E): HA 3.944 3.944 4.022 -0.078 RESID 54 (E): C 178.652 178.652 178.544 0.108 RESID 54 (E): CA 59.071 59.071 59.090 -0.019 RESID 54 (E): CB 29.765 29.765 29.618 0.147 RESID 54 (E): H 7.875 7.875 7.852 0.023 RESID 55 (F): N 120.573 120.573 120.397 0.176 RESID 55 (F): HA 4.138 4.138 4.268 -0.130 RESID 55 (F): C 177.460 177.460 177.131 0.329 RESID 55 (F): CA 61.425 61.425 60.819 0.606 RESID 55 (F): CB 39.347 39.347 38.993 0.354 RESID 55 (F): H 7.784 7.784 7.998 -0.214 RESID 56 (N): N 117.284 117.284 117.494 -0.210 RESID 56 (N): HA 4.349 4.349 4.173 0.176 RESID 56 (N): C 177.227 177.227 178.009 -0.782 RESID 56 (N): CA 54.592 54.592 56.244 -1.652 RESID 56 (N): CB 37.947 37.947 38.357 -0.410 RESID 56 (N): H 8.563 8.563 7.939 0.624 RESID 57 (G): N 107.640 107.640 107.920 -0.280 RESID 57 (G): C 174.906 174.906 175.577 -0.671 RESID 57 (G): CA 46.079 46.079 47.080 -1.001 RESID 57 (G): H 7.890 7.890 7.819 0.071 RESID 58 (L): N 120.735 120.735 116.160 4.575 RESID 58 (L): HA 4.110 4.110 4.444 -0.334 RESID 58 (L): C 177.607 177.607 177.177 0.430 RESID 58 (L): CA 55.836 55.836 56.256 -0.420 RESID 58 (L): CB 42.340 42.340 41.743 0.597 RESID 58 (L): H 7.528 7.528 7.535 -0.007 RESID 59 (H): N 118.359 118.359 117.453 0.906 RESID 59 (H): HA 4.417 4.417 4.547 -0.130 RESID 59 (H): C 175.499 175.499 174.806 0.693 RESID 59 (H): CA 56.604 56.604 56.300 0.304 RESID 59 (H): CB 30.480 30.480 32.501 -2.021 RESID 59 (H): H 7.875 7.875 7.792 0.083 RESID 60 (M): N 120.255 120.255 121.420 -1.165 RESID 60 (M): HA 4.365 4.365 4.318 0.047 RESID 60 (M): CA 55.643 55.643 54.247 1.396 RESID 60 (M): CB 32.684 32.684 32.149 0.535 RESID 60 (M): H 7.884 7.884 7.530 0.354 RESID 62 (K): HA 4.301 4.301 4.438 -0.137 RESID 62 (K): C 176.168 176.168 175.047 1.121 RESID 62 (K): CA 56.312 56.312 55.711 0.601 RESID 62 (K): CB 32.975 32.975 33.055 -0.080 RESID 63 (D): N 121.259 121.259 123.200 -1.941 RESID 63 (D): HA 4.540 4.540 4.680 -0.140 RESID 63 (D): C 175.024 175.024 175.570 -0.546 RESID 63 (D): CA 54.569 54.569 53.441 1.128 RESID 63 (D): CB 41.120 41.120 42.202 -1.082 RESID 63 (D): H 8.263 8.263 8.201 0.062 N HA C CA CB H RESID 4 (G): ----- ----- 1.491 0.819 ----- ----- RESID 5 (D): 1.817 0.097 -0.761 -0.804 -0.006 -0.124 RESID 6 (L): 1.047 -0.246 0.466 1.429 2.245 0.395 RESID 7 (Y): 0.009 0.591 -1.414 -3.048 0.053 0.986 RESID 8 (E): 5.270 0.199 0.793 -0.111 1.130 1.157 RESID 9 (V): 1.397 -1.467 0.234 1.008 0.174 0.186 RESID 10 (E): -1.673 -0.108 -1.103 -1.167 0.379 0.133 RESID 11 (R): -1.710 -0.797 -1.972 0.019 -0.572 -0.204 RESID 12 (I): -0.219 -0.114 -1.220 -1.179 0.640 -0.498 RESID 13 (V): -6.694 0.220 -1.110 -2.962 0.855 0.174 RESID 14 (D): 2.164 -0.150 -0.058 -0.240 0.576 -0.654 RESID 15 (K): 0.481 1.171 -0.898 0.938 2.978 1.304 RESID 16 (R): 3.676 0.389 -0.956 0.102 0.498 0.888 RESID 17 (K): 1.860 -0.514 0.354 -0.161 -0.219 0.121 RESID 18 (N): -0.243 -0.161 ----- -3.162 -1.067 0.337 RESID 19 (K): ----- -0.146 0.111 0.172 0.066 ----- RESID 20 (K): -0.698 -0.184 0.237 0.730 0.187 -0.488 RESID 21 (G): -1.065 ----- -0.210 -0.235 ----- 0.364 RESID 22 (K): 1.726 0.126 -0.941 -1.372 0.143 -0.121 RESID 23 (W): -1.753 0.179 0.335 -0.249 2.023 -0.501 RESID 24 (E): -1.982 -0.162 -0.839 -0.609 -0.236 0.786 RESID 25 (Y): -2.025 0.368 -1.156 0.060 0.386 -0.116 RESID 26 (L): 2.272 -1.055 -1.578 -1.700 -2.342 -0.450 RESID 27 (I): 2.923 -1.163 -0.853 0.331 -2.359 -0.473 RESID 28 (R): 3.778 -0.603 -1.236 -1.480 -4.350 -1.023 RESID 29 (W): 10.146 -0.387 -0.414 0.976 0.452 0.948 RESID 30 (K): 1.835 0.096 -0.089 0.192 0.226 0.398 RESID 31 (G): -0.624 ----- -0.222 0.088 ----- -0.388 RESID 32 (Y): -1.594 -0.098 0.081 0.824 0.368 0.613 RESID 33 (G): -3.244 ----- ----- -0.860 ----- 0.090 RESID 34 (S): ----- -0.235 -0.275 -0.501 0.312 ----- RESID 35 (T): -0.932 0.001 -0.126 -0.227 0.031 -0.313 RESID 36 (E): -0.615 0.313 -1.116 -1.277 -0.189 0.352 RESID 37 (D): 1.073 0.670 1.947 0.270 0.129 -0.385 RESID 38 (T): -3.594 0.395 -0.281 -0.899 1.343 -0.286 RESID 39 (W): -3.956 -0.457 1.402 1.516 0.613 0.792 RESID 40 (E): -0.399 0.415 ----- -1.248 1.587 1.259 RESID 41 (P): ----- -0.124 0.022 -0.631 -0.249 ----- RESID 42 (E): -5.124 -0.015 -0.564 0.587 0.984 0.072 RESID 43 (H): -1.535 0.210 0.895 0.664 -0.041 -0.170 RESID 44 (H): 4.948 0.096 0.276 -0.427 -1.756 -0.014 RESID 45 (L): -0.282 0.321 1.183 -3.242 -0.952 0.161 RESID 46 (L): 6.746 -0.271 ----- 3.036 -3.274 0.113 RESID 47 (H): ----- 0.252 1.395 -0.161 -1.147 ----- RESID 48 (C): -2.557 0.289 -0.548 -0.522 -2.309 0.363 RESID 49 (E): -3.481 -0.344 0.210 2.114 0.054 -0.576 RESID 50 (E): -0.150 0.052 0.307 0.156 -0.588 0.361 RESID 51 (F): 1.006 0.065 1.328 -1.479 -0.159 -0.291 RESID 52 (I): 4.148 -0.467 -0.634 1.054 0.701 -0.191 RESID 53 (D): -0.048 -0.049 0.855 -0.551 -0.936 -0.136 RESID 54 (E): -0.315 -0.078 0.108 -0.019 0.147 0.023 RESID 55 (F): 0.176 -0.130 0.329 0.606 0.354 -0.214 RESID 56 (N): -0.210 0.176 -0.782 -1.652 -0.410 0.624 RESID 57 (G): -0.280 ----- -0.671 -1.001 ----- 0.071 RESID 58 (L): 4.575 -0.334 0.430 -0.420 0.597 -0.007 RESID 59 (H): 0.906 -0.130 0.693 0.304 -2.021 0.083 RESID 60 (M): -1.165 0.047 ----- 1.396 0.535 0.354 RESID 62 (K): ----- -0.137 1.121 0.601 -0.080 ----- RESID 63 (D): -1.941 -0.140 -0.546 1.128 -1.082 0.062 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 53 Average Difference: -0.262 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 65 Average Difference: 0.047 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 54 Average Difference: 0.111 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 60 Average Difference: 0.188 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 55 Average Difference: 0.103 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 53 Average Difference: -0.112 +/- 0.512 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.772 -0.515 RESID 2 (A): CA 52.527 52.527 51.548 0.979 RESID 2 (A): CB 19.363 19.363 20.006 -0.643 RESID 4 (G): C 173.756 173.756 173.413 0.343 RESID 4 (G): CA 45.291 45.291 44.024 1.267 RESID 5 (D): N 120.203 120.203 119.121 1.082 RESID 5 (D): HA 4.451 4.451 4.304 0.147 RESID 5 (D): C 175.671 175.671 176.807 -1.136 RESID 5 (D): CA 54.422 54.422 53.487 0.935 RESID 5 (D): CB 41.179 41.179 41.135 0.044 RESID 5 (D): H 8.028 8.028 8.379 -0.351 RESID 6 (L): N 121.200 121.200 122.959 -1.759 RESID 6 (L): HA 4.135 4.135 4.254 -0.119 RESID 6 (L): C 176.638 176.638 176.475 0.163 RESID 6 (L): CA 55.097 55.097 53.874 1.223 RESID 6 (L): CB 42.364 42.364 40.016 2.348 RESID 6 (L): H 7.873 7.873 7.538 0.335 RESID 7 (Y): N 121.938 121.938 121.728 0.210 RESID 7 (Y): HA 4.631 4.631 4.009 0.622 RESID 7 (Y): C 175.047 175.047 176.381 -1.334 RESID 7 (Y): CA 57.261 57.261 61.227 -3.966 RESID 7 (Y): CB 38.921 38.921 38.578 0.343 RESID 7 (Y): H 8.011 8.011 7.326 0.685 RESID 8 (E): N 122.393 122.393 117.408 4.985 RESID 8 (E): HA 4.769 4.769 4.579 0.190 RESID 8 (E): C 175.583 175.583 174.750 0.833 RESID 8 (E): CA 54.988 54.988 55.294 -0.306 RESID 8 (E): CB 32.551 32.551 32.045 0.506 RESID 8 (E): H 9.047 9.047 8.378 0.669 RESID 9 (V): N 126.546 126.546 122.022 4.524 RESID 9 (V): HA 3.092 3.092 4.153 -1.061 RESID 9 (V): C 175.170 175.170 175.567 -0.397 RESID 9 (V): CA 64.309 64.309 62.384 1.925 RESID 9 (V): CB 32.983 32.983 32.444 0.539 RESID 9 (V): H 8.677 8.677 8.194 0.483 RESID 10 (E): N 126.674 126.674 128.720 -2.046 RESID 10 (E): HA 4.234 4.234 4.337 -0.103 RESID 10 (E): C 175.505 175.505 177.050 -1.545 RESID 10 (E): CA 57.459 57.459 57.897 -0.438 RESID 10 (E): CB 31.296 31.296 30.919 0.377 RESID 10 (E): H 9.120 9.120 8.896 0.224 RESID 11 (R): N 111.321 111.321 113.067 -1.746 RESID 11 (R): HA 4.115 4.115 4.864 -0.749 RESID 11 (R): C 172.330 172.330 174.341 -2.011 RESID 11 (R): CA 54.723 54.723 55.369 -0.646 RESID 11 (R): CB 32.309 32.309 32.380 -0.071 RESID 11 (R): H 7.476 7.476 7.789 -0.313 RESID 12 (I): N 120.610 120.610 120.637 -0.027 RESID 12 (I): HA 4.085 4.085 4.186 -0.101 RESID 12 (I): C 175.353 175.353 176.468 -1.115 RESID 12 (I): CA 60.515 60.515 62.294 -1.779 RESID 12 (I): CB 38.338 38.338 37.892 0.446 RESID 12 (I): H 8.295 8.295 8.963 -0.668 RESID 13 (V): N 122.026 122.026 125.979 -3.953 RESID 13 (V): HA 4.047 4.047 4.076 -0.029 RESID 13 (V): C 175.311 175.311 176.465 -1.154 RESID 13 (V): CA 62.460 62.460 64.185 -1.725 RESID 13 (V): CB 33.344 33.344 32.444 0.900 RESID 13 (V): H 8.939 8.939 8.838 0.101 RESID 14 (D): N 117.407 117.407 115.469 1.938 RESID 14 (D): HA 4.776 4.776 5.160 -0.384 RESID 14 (D): C 173.374 173.374 173.697 -0.323 RESID 14 (D): CA 53.034 53.034 53.456 -0.422 RESID 14 (D): CB 43.749 43.749 43.324 0.425 RESID 14 (D): H 7.236 7.236 7.980 -0.744 RESID 15 (K): N 118.628 118.628 117.742 0.886 RESID 15 (K): HA 5.517 5.517 4.481 1.036 RESID 15 (K): C 173.885 173.885 175.012 -1.127 RESID 15 (K): CA 55.716 55.716 54.855 0.861 RESID 15 (K): CB 37.575 37.575 34.593 2.982 RESID 15 (K): H 9.430 9.430 8.265 1.165 RESID 16 (R): N 120.175 120.175 115.802 4.373 RESID 16 (R): HA 4.872 4.872 4.547 0.325 RESID 16 (R): C 172.365 172.365 173.505 -1.140 RESID 16 (R): CA 54.680 54.680 54.851 -0.171 RESID 16 (R): CB 32.460 32.460 31.788 0.672 RESID 16 (R): H 9.326 9.326 8.493 0.833 RESID 17 (K): N 122.374 122.374 120.883 1.491 RESID 17 (K): HA 4.306 4.306 4.566 -0.260 RESID 17 (K): C 176.978 176.978 176.738 0.240 RESID 17 (K): CA 54.557 54.557 54.948 -0.391 RESID 17 (K): CB 33.310 33.310 32.869 0.441 RESID 17 (K): H 8.480 8.480 8.380 0.100 RESID 18 (N): N 123.092 123.092 124.436 -1.344 RESID 18 (N): HA 4.482 4.482 4.585 -0.103 RESID 18 (N): CA 50.611 50.611 54.408 -3.797 RESID 18 (N): CB 39.055 39.055 39.867 -0.812 RESID 18 (N): H 8.736 8.736 8.434 0.302 RESID 19 (K): HA 3.939 3.939 4.136 -0.197 RESID 19 (K): C 177.548 177.548 177.436 0.112 RESID 19 (K): CA 58.543 58.543 58.407 0.136 RESID 19 (K): CB 31.933 31.933 31.536 0.397 RESID 20 (K): N 117.362 117.362 119.534 -2.172 RESID 20 (K): HA 4.262 4.262 4.276 -0.014 RESID 20 (K): C 176.514 176.514 176.330 0.184 RESID 20 (K): CA 55.489 55.489 55.702 -0.213 RESID 20 (K): CB 32.105 32.105 32.514 -0.409 RESID 20 (K): H 7.491 7.491 7.970 -0.479 RESID 21 (G): N 107.275 107.275 108.448 -1.173 RESID 21 (G): C 173.503 173.503 174.002 -0.499 RESID 21 (G): CA 45.413 45.413 45.413 0.000 RESID 21 (G): H 7.966 7.966 7.795 0.171 RESID 22 (K): N 119.753 119.753 117.696 2.057 RESID 22 (K): HA 4.380 4.380 4.176 0.204 RESID 22 (K): C 175.319 175.319 175.916 -0.597 RESID 22 (K): CA 53.197 53.197 54.375 -1.178 RESID 22 (K): CB 33.531 33.531 33.643 -0.112 RESID 22 (K): H 7.457 7.457 7.295 0.162 RESID 23 (W): N 120.227 120.227 119.662 0.565 RESID 23 (W): HA 4.837 4.837 4.730 0.107 RESID 23 (W): C 176.246 176.246 175.701 0.545 RESID 23 (W): CA 57.338 57.338 57.392 -0.054 RESID 23 (W): CB 31.142 31.142 29.832 1.310 RESID 23 (W): H 8.564 8.564 8.922 -0.358 RESID 24 (E): N 120.044 120.044 121.006 -0.962 RESID 24 (E): HA 4.921 4.921 4.805 0.116 RESID 24 (E): C 174.505 174.505 175.013 -0.508 RESID 24 (E): CA 54.223 54.223 54.980 -0.757 RESID 24 (E): CB 33.711 33.711 34.432 -0.721 RESID 24 (E): H 9.257 9.257 8.679 0.578 RESID 25 (Y): N 118.993 118.993 120.070 -1.077 RESID 25 (Y): HA 5.017 5.017 4.755 0.262 RESID 25 (Y): C 173.068 173.068 174.694 -1.626 RESID 25 (Y): CA 57.173 57.173 56.884 0.289 RESID 25 (Y): CB 41.873 41.873 41.591 0.282 RESID 25 (Y): H 9.119 9.119 9.224 -0.105 RESID 26 (L): N 128.028 128.028 125.479 2.549 RESID 26 (L): HA 3.632 3.632 4.623 -0.991 RESID 26 (L): C 173.813 173.813 175.385 -1.572 RESID 26 (L): CA 53.371 53.371 55.449 -2.078 RESID 26 (L): CB 39.946 39.946 42.642 -2.696 RESID 26 (L): H 7.788 7.788 8.332 -0.544 RESID 27 (I): N 130.050 130.050 125.885 4.165 RESID 27 (I): HA 3.604 3.604 4.790 -1.186 RESID 27 (I): C 173.398 173.398 174.581 -1.183 RESID 27 (I): CA 58.760 58.760 58.205 0.555 RESID 27 (I): CB 38.186 38.186 40.565 -2.379 RESID 27 (I): H 8.752 8.752 9.237 -0.485 RESID 28 (R): N 123.071 123.071 121.073 1.998 RESID 28 (R): HA 4.474 4.474 4.849 -0.375 RESID 28 (R): C 174.476 174.476 174.757 -0.281 RESID 28 (R): CA 52.104 52.104 54.679 -2.575 RESID 28 (R): CB 29.007 29.007 32.692 -3.685 RESID 28 (R): H 7.453 7.453 8.868 -1.415 RESID 29 (W): N 132.787 132.787 121.810 10.977 RESID 29 (W): HA 4.731 4.731 5.179 -0.448 RESID 29 (W): C 176.623 176.623 174.727 1.896 RESID 29 (W): CA 55.653 55.653 54.293 1.360 RESID 29 (W): CB 31.065 31.065 30.904 0.161 RESID 29 (W): H 9.197 9.197 8.585 0.612 RESID 30 (K): N 122.843 122.843 124.419 -1.576 RESID 30 (K): HA 4.212 4.212 4.062 0.150 RESID 30 (K): C 177.688 177.688 177.427 0.261 RESID 30 (K): CA 58.203 58.203 57.752 0.451 RESID 30 (K): CB 33.152 33.152 32.782 0.370 RESID 30 (K): H 9.134 9.134 8.654 0.480 RESID 31 (G): N 113.057 113.057 112.674 0.383 RESID 31 (G): C 173.562 173.562 174.464 -0.902 RESID 31 (G): CA 44.973 44.973 45.429 -0.457 RESID 31 (G): H 8.646 8.646 8.894 -0.248 RESID 32 (Y): N 119.993 119.993 120.877 -0.884 RESID 32 (Y): HA 4.620 4.620 4.569 0.051 RESID 32 (Y): C 175.254 175.254 176.568 -1.314 RESID 32 (Y): CA 57.742 57.742 59.005 -1.263 RESID 32 (Y): CB 40.377 40.377 40.079 0.298 RESID 32 (Y): H 8.119 8.119 7.286 0.833 RESID 33 (G): N 106.930 106.930 107.966 -1.036 RESID 33 (G): CA 44.052 44.052 46.375 -2.323 RESID 33 (G): H 8.510 8.510 7.952 0.558 RESID 34 (S): HA 4.437 4.437 4.246 0.191 RESID 34 (S): C 176.594 176.594 176.289 0.305 RESID 34 (S): CA 60.033 60.033 61.631 -1.598 RESID 34 (S): CB 63.310 63.310 63.139 0.171 RESID 35 (T): N 113.722 113.722 114.282 -0.560 RESID 35 (T): HA 4.117 4.117 4.108 0.009 RESID 35 (T): C 175.474 175.474 175.497 -0.023 RESID 35 (T): CA 63.751 63.751 64.175 -0.424 RESID 35 (T): CB 68.542 68.542 68.772 -0.230 RESID 35 (T): H 7.788 7.788 7.887 -0.099 RESID 36 (E): N 120.073 120.073 121.163 -1.090 RESID 36 (E): HA 4.386 4.386 3.981 0.405 RESID 36 (E): C 175.013 175.013 175.766 -0.753 RESID 36 (E): CA 55.865 55.865 56.825 -0.960 RESID 36 (E): CB 29.794 29.794 29.687 0.107 RESID 36 (E): H 7.825 7.825 7.500 0.325 RESID 37 (D): N 121.647 121.647 119.208 2.439 RESID 37 (D): HA 5.075 5.075 4.366 0.709 RESID 37 (D): C 178.071 178.071 175.782 2.289 RESID 37 (D): CA 55.606 55.606 55.241 0.365 RESID 37 (D): CB 39.712 39.712 38.975 0.737 RESID 37 (D): H 7.386 7.386 7.751 -0.365 RESID 38 (T): N 111.963 111.963 115.392 -3.429 RESID 38 (T): HA 4.675 4.675 4.519 0.156 RESID 38 (T): C 173.399 173.399 173.698 -0.299 RESID 38 (T): CA 59.483 59.483 60.113 -0.630 RESID 38 (T): CB 71.810 71.810 70.954 0.856 RESID 38 (T): H 7.821 7.821 8.424 -0.603 RESID 39 (W): N 123.340 123.340 126.889 -3.549 RESID 39 (W): HA 4.835 4.835 4.963 -0.128 RESID 39 (W): C 177.090 177.090 175.335 1.755 RESID 39 (W): CA 56.443 56.443 55.582 0.861 RESID 39 (W): CB 29.574 29.574 30.008 -0.434 RESID 39 (W): H 8.546 8.546 8.010 0.536 RESID 40 (E): N 124.822 124.822 125.087 -0.265 RESID 40 (E): HA 5.196 5.196 4.989 0.207 RESID 40 (E): CA 51.859 51.859 52.928 -1.069 RESID 40 (E): CB 31.934 31.934 32.154 -0.220 RESID 40 (E): H 9.710 9.710 8.705 1.005 RESID 41 (P): HA 4.783 4.783 4.660 0.123 RESID 41 (P): C 178.201 178.201 177.520 0.681 RESID 41 (P): CA 62.030 62.030 62.806 -0.776 RESID 41 (P): CB 32.833 32.833 33.235 -0.402 RESID 42 (E): N 118.959 118.959 120.633 -1.674 RESID 42 (E): HA 3.984 3.984 4.115 -0.131 RESID 42 (E): C 177.841 177.841 178.936 -1.095 RESID 42 (E): CA 60.156 60.156 59.816 0.339 RESID 42 (E): CB 30.554 30.554 29.721 0.833 RESID 42 (E): H 8.531 8.531 8.628 -0.097 RESID 43 (H): N 113.679 113.679 114.750 -1.071 RESID 43 (H): HA 4.592 4.592 4.581 0.011 RESID 43 (H): C 176.547 176.547 176.336 0.211 RESID 43 (H): CA 58.187 58.187 58.236 -0.049 RESID 43 (H): CB 29.362 29.362 29.754 -0.392 RESID 43 (H): H 7.998 7.998 8.721 -0.723 RESID 44 (H): N 119.428 119.428 116.197 3.231 RESID 44 (H): HA 4.886 4.886 4.632 0.254 RESID 44 (H): C 175.566 175.566 176.600 -1.034 RESID 44 (H): CA 55.392 55.392 56.590 -1.198 RESID 44 (H): CB 30.049 30.049 32.481 -2.432 RESID 44 (H): H 7.755 7.755 7.844 -0.089 RESID 45 (L): N 119.789 119.789 118.493 1.296 RESID 45 (L): HA 4.580 4.580 4.256 0.324 RESID 45 (L): C 176.926 176.926 176.178 0.748 RESID 45 (L): CA 53.930 53.930 57.595 -3.665 RESID 45 (L): CB 42.010 42.010 42.751 -0.741 RESID 45 (L): H 7.601 7.601 7.886 -0.285 RESID 46 (L): N 121.462 121.462 114.023 7.439 RESID 46 (L): HA 4.100 4.100 4.276 -0.176 RESID 46 (L): CA 56.925 56.925 54.130 2.796 RESID 46 (L): CB 41.703 41.703 43.733 -2.030 RESID 46 (L): H 7.696 7.696 7.455 0.241 RESID 47 (H): HA 4.742 4.742 4.652 0.090 RESID 47 (H): C 175.940 175.940 174.722 1.218 RESID 47 (H): CA 56.483 56.483 56.337 0.146 RESID 47 (H): CB 29.209 29.209 30.989 -1.780 RESID 48 (C): N 118.214 118.214 121.985 -3.771 RESID 48 (C): HA 4.902 4.902 4.508 0.394 RESID 48 (C): C 174.988 174.988 175.252 -0.264 RESID 48 (C): CA 57.439 57.439 58.388 -0.949 RESID 48 (C): CB 28.038 28.038 28.124 -0.086 RESID 48 (C): H 7.823 7.823 8.095 -0.272 RESID 49 (E): N 122.478 122.478 126.111 -3.633 RESID 49 (E): HA 3.718 3.718 3.975 -0.257 RESID 49 (E): C 177.607 177.607 177.266 0.341 RESID 49 (E): CA 60.496 60.496 58.949 1.547 RESID 49 (E): CB 29.391 29.391 29.743 -0.352 RESID 49 (E): H 8.524 8.524 8.878 -0.354 RESID 50 (E): N 118.424 118.424 118.480 -0.056 RESID 50 (E): HA 4.035 4.035 4.035 0.000 RESID 50 (E): C 178.942 178.942 178.619 0.323 RESID 50 (E): CA 59.341 59.341 58.953 0.388 RESID 50 (E): CB 28.492 28.492 28.720 -0.228 RESID 50 (E): H 9.192 9.192 8.792 0.400 RESID 51 (F): N 117.631 117.631 118.531 -0.900 RESID 51 (F): HA 4.345 4.345 4.274 0.071 RESID 51 (F): C 179.013 179.013 177.673 1.340 RESID 51 (F): CA 59.916 59.916 61.469 -1.553 RESID 51 (F): CB 38.425 38.425 38.900 -0.475 RESID 51 (F): H 7.350 7.350 7.545 -0.195 RESID 52 (I): N 123.512 123.512 119.581 3.931 RESID 52 (I): HA 3.260 3.260 3.671 -0.411 RESID 52 (I): C 177.036 177.036 177.676 -0.640 RESID 52 (I): CA 65.356 65.356 64.725 0.631 RESID 52 (I): CB 38.172 38.172 37.431 0.742 RESID 52 (I): H 7.625 7.625 7.667 -0.042 RESID 53 (D): N 120.257 120.257 119.746 0.511 RESID 53 (D): HA 4.302 4.302 4.343 -0.041 RESID 53 (D): C 179.243 179.243 178.481 0.762 RESID 53 (D): CA 57.343 57.343 57.838 -0.495 RESID 53 (D): CB 40.085 40.085 41.041 -0.956 RESID 53 (D): H 8.144 8.144 7.992 0.152 RESID 54 (E): N 119.707 119.707 119.918 -0.211 RESID 54 (E): HA 3.944 3.944 4.040 -0.096 RESID 54 (E): C 178.652 178.652 178.460 0.192 RESID 54 (E): CA 59.071 59.071 58.867 0.204 RESID 54 (E): CB 29.765 29.765 29.603 0.162 RESID 54 (E): H 7.875 7.875 7.897 -0.022 RESID 55 (F): N 120.573 120.573 121.030 -0.457 RESID 55 (F): HA 4.138 4.138 4.257 -0.119 RESID 55 (F): C 177.460 177.460 177.100 0.360 RESID 55 (F): CA 61.425 61.425 61.205 0.220 RESID 55 (F): CB 39.347 39.347 38.995 0.352 RESID 55 (F): H 7.784 7.784 8.333 -0.549 RESID 56 (N): N 117.284 117.284 117.671 -0.387 RESID 56 (N): HA 4.349 4.349 4.101 0.248 RESID 56 (N): C 177.227 177.227 177.847 -0.620 RESID 56 (N): CA 54.592 54.592 55.667 -1.075 RESID 56 (N): CB 37.947 37.947 38.085 -0.138 RESID 56 (N): H 8.563 8.563 7.959 0.604 RESID 57 (G): N 107.640 107.640 108.135 -0.495 RESID 57 (G): C 174.906 174.906 175.658 -0.752 RESID 57 (G): CA 46.079 46.079 47.225 -1.146 RESID 57 (G): H 7.890 7.890 7.720 0.170 RESID 58 (L): N 120.735 120.735 118.117 2.618 RESID 58 (L): HA 4.110 4.110 4.321 -0.211 RESID 58 (L): C 177.607 177.607 178.382 -0.775 RESID 58 (L): CA 55.836 55.836 56.571 -0.735 RESID 58 (L): CB 42.340 42.340 41.258 1.082 RESID 58 (L): H 7.528 7.528 7.757 -0.229 RESID 59 (H): N 118.359 118.359 118.055 0.304 RESID 59 (H): HA 4.417 4.417 4.325 0.092 RESID 59 (H): C 175.499 175.499 175.877 -0.378 RESID 59 (H): CA 56.604 56.604 58.426 -1.822 RESID 59 (H): CB 30.480 30.480 30.324 0.156 RESID 59 (H): H 7.875 7.875 8.061 -0.186 RESID 60 (M): N 120.255 120.255 118.290 1.965 RESID 60 (M): HA 4.365 4.365 4.484 -0.119 RESID 60 (M): CA 55.643 55.643 56.246 -0.603 RESID 60 (M): CB 32.684 32.684 34.497 -1.813 RESID 60 (M): H 7.884 7.884 7.704 0.180 RESID 62 (K): HA 4.301 4.301 4.290 0.011 RESID 62 (K): C 176.168 176.168 175.806 0.362 RESID 62 (K): CA 56.312 56.312 56.794 -0.482 RESID 62 (K): CB 32.975 32.975 31.657 1.318 RESID 63 (D): N 121.259 121.259 123.096 -1.837 RESID 63 (D): HA 4.540 4.540 4.622 -0.082 RESID 63 (D): C 175.024 175.024 173.931 1.093 RESID 63 (D): CA 54.569 54.569 54.366 0.203 RESID 63 (D): CB 41.120 41.120 42.193 -1.073 RESID 63 (D): H 8.263 8.263 7.971 0.292 N HA C CA CB H RESID 4 (G): ----- ----- 0.343 1.267 ----- ----- RESID 5 (D): 1.082 0.147 -1.136 0.935 0.044 -0.351 RESID 6 (L): -1.759 -0.119 0.163 1.223 2.348 0.335 RESID 7 (Y): 0.210 0.622 -1.334 -3.966 0.343 0.685 RESID 8 (E): 4.985 0.190 0.833 -0.306 0.506 0.669 RESID 9 (V): 4.524 -1.061 -0.397 1.925 0.539 0.483 RESID 10 (E): -2.046 -0.103 -1.545 -0.438 0.377 0.224 RESID 11 (R): -1.746 -0.749 -2.011 -0.646 -0.071 -0.313 RESID 12 (I): -0.027 -0.101 -1.115 -1.779 0.446 -0.668 RESID 13 (V): -3.953 -0.029 -1.154 -1.725 0.900 0.101 RESID 14 (D): 1.938 -0.384 -0.323 -0.422 0.425 -0.744 RESID 15 (K): 0.886 1.036 -1.127 0.861 2.982 1.165 RESID 16 (R): 4.373 0.325 -1.140 -0.171 0.672 0.833 RESID 17 (K): 1.491 -0.260 0.240 -0.391 0.441 0.100 RESID 18 (N): -1.344 -0.103 ----- -3.797 -0.812 0.302 RESID 19 (K): ----- -0.197 0.112 0.136 0.397 ----- RESID 20 (K): -2.172 -0.014 0.184 -0.213 -0.409 -0.479 RESID 21 (G): -1.173 ----- -0.499 0.000 ----- 0.171 RESID 22 (K): 2.057 0.204 -0.597 -1.178 -0.112 0.162 RESID 23 (W): 0.565 0.107 0.545 -0.054 1.310 -0.358 RESID 24 (E): -0.962 0.116 -0.508 -0.757 -0.721 0.578 RESID 25 (Y): -1.077 0.262 -1.626 0.289 0.282 -0.105 RESID 26 (L): 2.549 -0.991 -1.572 -2.078 -2.696 -0.544 RESID 27 (I): 4.165 -1.186 -1.183 0.555 -2.379 -0.485 RESID 28 (R): 1.998 -0.375 -0.281 -2.575 -3.685 -1.415 RESID 29 (W): 10.977 -0.448 1.896 1.360 0.161 0.612 RESID 30 (K): -1.576 0.150 0.261 0.451 0.370 0.480 RESID 31 (G): 0.383 ----- -0.902 -0.457 ----- -0.248 RESID 32 (Y): -0.884 0.051 -1.314 -1.263 0.298 0.833 RESID 33 (G): -1.036 ----- ----- -2.323 ----- 0.558 RESID 34 (S): ----- 0.191 0.305 -1.598 0.171 ----- RESID 35 (T): -0.560 0.009 -0.023 -0.424 -0.230 -0.099 RESID 36 (E): -1.090 0.405 -0.753 -0.960 0.107 0.325 RESID 37 (D): 2.439 0.709 2.289 0.365 0.737 -0.365 RESID 38 (T): -3.429 0.156 -0.299 -0.630 0.856 -0.603 RESID 39 (W): -3.549 -0.128 1.755 0.861 -0.434 0.536 RESID 40 (E): -0.265 0.207 ----- -1.069 -0.220 1.005 RESID 41 (P): ----- 0.123 0.681 -0.776 -0.402 ----- RESID 42 (E): -1.674 -0.131 -1.095 0.339 0.833 -0.097 RESID 43 (H): -1.071 0.011 0.211 -0.049 -0.392 -0.723 RESID 44 (H): 3.231 0.254 -1.034 -1.198 -2.432 -0.089 RESID 45 (L): 1.296 0.324 0.748 -3.665 -0.741 -0.285 RESID 46 (L): 7.439 -0.176 ----- 2.796 -2.030 0.241 RESID 47 (H): ----- 0.090 1.218 0.146 -1.780 ----- RESID 48 (C): -3.771 0.394 -0.264 -0.949 -0.086 -0.272 RESID 49 (E): -3.633 -0.257 0.341 1.547 -0.352 -0.354 RESID 50 (E): -0.056 0.000 0.323 0.388 -0.228 0.400 RESID 51 (F): -0.900 0.071 1.340 -1.553 -0.475 -0.195 RESID 52 (I): 3.931 -0.411 -0.640 0.631 0.742 -0.042 RESID 53 (D): 0.511 -0.041 0.762 -0.495 -0.956 0.152 RESID 54 (E): -0.211 -0.096 0.192 0.204 0.162 -0.022 RESID 55 (F): -0.457 -0.119 0.360 0.220 0.352 -0.549 RESID 56 (N): -0.387 0.248 -0.620 -1.075 -0.138 0.604 RESID 57 (G): -0.495 ----- -0.752 -1.146 ----- 0.170 RESID 58 (L): 2.618 -0.211 -0.775 -0.735 1.082 -0.229 RESID 59 (H): 0.304 0.092 -0.378 -1.822 0.156 -0.186 RESID 60 (M): 1.965 -0.119 ----- -0.603 -1.813 0.180 RESID 62 (K): ----- 0.011 0.362 -0.482 1.318 ----- RESID 63 (D): -1.837 -0.082 1.093 0.203 -1.073 0.292 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 53 Average Difference: -0.430 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 65 Average Difference: 0.004 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 54 Average Difference: 0.182 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 60 Average Difference: 0.435 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 55 Average Difference: 0.108 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 53 Average Difference: -0.045 +/- 0.509 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.634 -0.377 RESID 2 (A): CA 52.527 52.527 52.403 0.124 RESID 2 (A): CB 19.363 19.363 19.941 -0.578 RESID 4 (G): C 173.756 173.756 172.814 0.942 RESID 4 (G): CA 45.291 45.291 44.434 0.857 RESID 5 (D): N 120.203 120.203 118.788 1.415 RESID 5 (D): HA 4.451 4.451 3.990 0.461 RESID 5 (D): C 175.671 175.671 176.659 -0.988 RESID 5 (D): CA 54.422 54.422 55.162 -0.740 RESID 5 (D): CB 41.179 41.179 40.942 0.237 RESID 5 (D): H 8.028 8.028 8.046 -0.018 RESID 6 (L): N 121.200 121.200 121.075 0.125 RESID 6 (L): HA 4.135 4.135 4.229 -0.094 RESID 6 (L): C 176.638 176.638 176.575 0.063 RESID 6 (L): CA 55.097 55.097 53.577 1.520 RESID 6 (L): CB 42.364 42.364 39.491 2.873 RESID 6 (L): H 7.873 7.873 7.502 0.371 RESID 7 (Y): N 121.938 121.938 121.375 0.563 RESID 7 (Y): HA 4.631 4.631 4.051 0.580 RESID 7 (Y): C 175.047 175.047 176.697 -1.650 RESID 7 (Y): CA 57.261 57.261 60.298 -3.037 RESID 7 (Y): CB 38.921 38.921 38.676 0.245 RESID 7 (Y): H 8.011 8.011 7.021 0.990 RESID 8 (E): N 122.393 122.393 117.060 5.333 RESID 8 (E): HA 4.769 4.769 4.548 0.221 RESID 8 (E): C 175.583 175.583 174.843 0.740 RESID 8 (E): CA 54.988 54.988 55.360 -0.372 RESID 8 (E): CB 32.551 32.551 29.639 2.912 RESID 8 (E): H 9.047 9.047 8.156 0.891 RESID 9 (V): N 126.546 126.546 122.882 3.664 RESID 9 (V): HA 3.092 3.092 4.273 -1.181 RESID 9 (V): C 175.170 175.170 175.504 -0.334 RESID 9 (V): CA 64.309 64.309 62.718 1.591 RESID 9 (V): CB 32.983 32.983 32.518 0.465 RESID 9 (V): H 8.677 8.677 8.361 0.316 RESID 10 (E): N 126.674 126.674 129.061 -2.387 RESID 10 (E): HA 4.234 4.234 4.354 -0.120 RESID 10 (E): C 175.505 175.505 176.880 -1.375 RESID 10 (E): CA 57.459 57.459 58.306 -0.847 RESID 10 (E): CB 31.296 31.296 30.772 0.524 RESID 10 (E): H 9.120 9.120 8.800 0.320 RESID 11 (R): N 111.321 111.321 111.527 -0.206 RESID 11 (R): HA 4.115 4.115 4.631 -0.516 RESID 11 (R): C 172.330 172.330 173.878 -1.548 RESID 11 (R): CA 54.723 54.723 55.284 -0.561 RESID 11 (R): CB 32.309 32.309 31.738 0.571 RESID 11 (R): H 7.476 7.476 7.676 -0.200 RESID 12 (I): N 120.610 120.610 120.455 0.155 RESID 12 (I): HA 4.085 4.085 4.201 -0.116 RESID 12 (I): C 175.353 175.353 177.105 -1.752 RESID 12 (I): CA 60.515 60.515 61.685 -1.171 RESID 12 (I): CB 38.338 38.338 37.770 0.568 RESID 12 (I): H 8.295 8.295 8.773 -0.478 RESID 13 (V): N 122.026 122.026 125.712 -3.686 RESID 13 (V): HA 4.047 4.047 3.972 0.075 RESID 13 (V): C 175.311 175.311 175.869 -0.558 RESID 13 (V): CA 62.460 62.460 64.564 -2.104 RESID 13 (V): CB 33.344 33.344 32.393 0.951 RESID 13 (V): H 8.939 8.939 8.548 0.391 RESID 14 (D): N 117.407 117.407 114.071 3.336 RESID 14 (D): HA 4.776 4.776 4.701 0.075 RESID 14 (D): C 173.374 173.374 173.481 -0.107 RESID 14 (D): CA 53.034 53.034 53.402 -0.368 RESID 14 (D): CB 43.749 43.749 43.215 0.534 RESID 14 (D): H 7.236 7.236 7.650 -0.414 RESID 15 (K): N 118.628 118.628 118.004 0.624 RESID 15 (K): HA 5.517 5.517 4.902 0.615 RESID 15 (K): C 173.885 173.885 174.623 -0.738 RESID 15 (K): CA 55.716 55.716 54.687 1.029 RESID 15 (K): CB 37.575 37.575 36.280 1.295 RESID 15 (K): H 9.430 9.430 8.335 1.095 RESID 16 (R): N 120.175 120.175 116.181 3.994 RESID 16 (R): HA 4.872 4.872 4.506 0.366 RESID 16 (R): C 172.365 172.365 173.786 -1.421 RESID 16 (R): CA 54.680 54.680 54.819 -0.139 RESID 16 (R): CB 32.460 32.460 31.670 0.790 RESID 16 (R): H 9.326 9.326 8.930 0.396 RESID 17 (K): N 122.374 122.374 121.005 1.369 RESID 17 (K): HA 4.306 4.306 4.697 -0.391 RESID 17 (K): C 176.978 176.978 176.768 0.210 RESID 17 (K): CA 54.557 54.557 55.339 -0.782 RESID 17 (K): CB 33.310 33.310 32.628 0.682 RESID 17 (K): H 8.480 8.480 8.411 0.069 RESID 18 (N): N 123.092 123.092 123.933 -0.841 RESID 18 (N): HA 4.482 4.482 4.723 -0.240 RESID 18 (N): CA 50.611 50.611 53.782 -3.171 RESID 18 (N): CB 39.055 39.055 40.259 -1.204 RESID 18 (N): H 8.736 8.736 8.308 0.428 RESID 19 (K): HA 3.939 3.939 4.108 -0.169 RESID 19 (K): C 177.548 177.548 177.930 -0.382 RESID 19 (K): CA 58.543 58.543 58.562 -0.019 RESID 19 (K): CB 31.933 31.933 31.955 -0.022 RESID 20 (K): N 117.362 117.362 118.107 -0.745 RESID 20 (K): HA 4.262 4.262 4.263 -0.001 RESID 20 (K): C 176.514 176.514 176.976 -0.462 RESID 20 (K): CA 55.489 55.489 55.986 -0.497 RESID 20 (K): CB 32.105 32.105 32.315 -0.210 RESID 20 (K): H 7.491 7.491 7.992 -0.501 RESID 21 (G): N 107.275 107.275 107.608 -0.333 RESID 21 (G): C 173.503 173.503 173.774 -0.271 RESID 21 (G): CA 45.413 45.413 45.482 -0.069 RESID 21 (G): H 7.966 7.966 7.912 0.054 RESID 22 (K): N 119.753 119.753 118.002 1.751 RESID 22 (K): HA 4.380 4.380 4.054 0.326 RESID 22 (K): C 175.319 175.319 176.302 -0.983 RESID 22 (K): CA 53.197 53.197 54.410 -1.213 RESID 22 (K): CB 33.531 33.531 33.421 0.110 RESID 22 (K): H 7.457 7.457 7.522 -0.065 RESID 23 (W): N 120.227 120.227 120.301 -0.074 RESID 23 (W): HA 4.837 4.837 4.758 0.079 RESID 23 (W): C 176.246 176.246 175.352 0.894 RESID 23 (W): CA 57.338 57.338 56.748 0.590 RESID 23 (W): CB 31.142 31.142 29.612 1.530 RESID 23 (W): H 8.564 8.564 8.671 -0.107 RESID 24 (E): N 120.044 120.044 123.119 -3.075 RESID 24 (E): HA 4.921 4.921 4.843 0.078 RESID 24 (E): C 174.505 174.505 174.594 -0.089 RESID 24 (E): CA 54.223 54.223 54.769 -0.546 RESID 24 (E): CB 33.711 33.711 33.668 0.043 RESID 24 (E): H 9.257 9.257 8.829 0.428 RESID 25 (Y): N 118.993 118.993 124.706 -5.713 RESID 25 (Y): HA 5.017 5.017 4.788 0.229 RESID 25 (Y): C 173.068 173.068 174.633 -1.565 RESID 25 (Y): CA 57.173 57.173 56.512 0.661 RESID 25 (Y): CB 41.873 41.873 40.725 1.148 RESID 25 (Y): H 9.119 9.119 9.288 -0.169 RESID 26 (L): N 128.028 128.028 126.184 1.844 RESID 26 (L): HA 3.632 3.632 4.887 -1.255 RESID 26 (L): C 173.813 173.813 175.559 -1.746 RESID 26 (L): CA 53.371 53.371 55.106 -1.735 RESID 26 (L): CB 39.946 39.946 42.526 -2.580 RESID 26 (L): H 7.788 7.788 8.330 -0.542 RESID 27 (I): N 130.050 130.050 125.345 4.705 RESID 27 (I): HA 3.604 3.604 4.583 -0.979 RESID 27 (I): C 173.398 173.398 174.346 -0.948 RESID 27 (I): CA 58.760 58.760 58.188 0.572 RESID 27 (I): CB 38.186 38.186 40.675 -2.489 RESID 27 (I): H 8.752 8.752 9.168 -0.416 RESID 28 (R): N 123.071 123.071 120.821 2.250 RESID 28 (R): HA 4.474 4.474 4.682 -0.208 RESID 28 (R): C 174.476 174.476 174.441 0.035 RESID 28 (R): CA 52.104 52.104 54.525 -2.421 RESID 28 (R): CB 29.007 29.007 32.932 -3.925 RESID 28 (R): H 7.453 7.453 8.435 -0.982 RESID 29 (W): N 132.787 132.787 121.075 11.712 RESID 29 (W): HA 4.731 4.731 5.161 -0.430 RESID 29 (W): C 176.623 176.623 174.802 1.821 RESID 29 (W): CA 55.653 55.653 53.869 1.784 RESID 29 (W): CB 31.065 31.065 31.016 0.049 RESID 29 (W): H 9.197 9.197 8.054 1.143 RESID 30 (K): N 122.843 122.843 122.736 0.107 RESID 30 (K): HA 4.212 4.212 4.481 -0.269 RESID 30 (K): C 177.688 177.688 177.859 -0.171 RESID 30 (K): CA 58.203 58.203 56.882 1.321 RESID 30 (K): CB 33.152 33.152 33.218 -0.066 RESID 30 (K): H 9.134 9.134 8.764 0.370 RESID 31 (G): N 113.057 113.057 111.888 1.169 RESID 31 (G): C 173.562 173.562 174.035 -0.473 RESID 31 (G): CA 44.973 44.973 45.133 -0.160 RESID 31 (G): H 8.646 8.646 8.783 -0.137 RESID 32 (Y): N 119.993 119.993 120.154 -0.161 RESID 32 (Y): HA 4.620 4.620 4.876 -0.256 RESID 32 (Y): C 175.254 175.254 174.777 0.477 RESID 32 (Y): CA 57.742 57.742 56.676 1.066 RESID 32 (Y): CB 40.377 40.377 40.643 -0.266 RESID 32 (Y): H 8.119 8.119 7.783 0.336 RESID 33 (G): N 106.930 106.930 106.498 0.432 RESID 33 (G): CA 44.052 44.052 46.274 -2.222 RESID 33 (G): H 8.510 8.510 8.265 0.245 RESID 34 (S): HA 4.437 4.437 4.448 -0.011 RESID 34 (S): C 176.594 176.594 176.947 -0.353 RESID 34 (S): CA 60.033 60.033 60.688 -0.655 RESID 34 (S): CB 63.310 63.310 63.076 0.234 RESID 35 (T): N 113.722 113.722 115.664 -1.942 RESID 35 (T): HA 4.117 4.117 4.183 -0.066 RESID 35 (T): C 175.474 175.474 175.229 0.245 RESID 35 (T): CA 63.751 63.751 64.505 -0.754 RESID 35 (T): CB 68.542 68.542 69.007 -0.465 RESID 35 (T): H 7.788 7.788 8.039 -0.251 RESID 36 (E): N 120.073 120.073 119.107 0.966 RESID 36 (E): HA 4.386 4.386 4.036 0.350 RESID 36 (E): C 175.013 175.013 175.752 -0.739 RESID 36 (E): CA 55.865 55.865 56.537 -0.672 RESID 36 (E): CB 29.794 29.794 29.475 0.319 RESID 36 (E): H 7.825 7.825 7.916 -0.091 RESID 37 (D): N 121.647 121.647 120.086 1.561 RESID 37 (D): HA 5.075 5.075 4.241 0.834 RESID 37 (D): C 178.071 178.071 176.488 1.583 RESID 37 (D): CA 55.606 55.606 54.869 0.737 RESID 37 (D): CB 39.712 39.712 39.380 0.332 RESID 37 (D): H 7.386 7.386 7.599 -0.213 RESID 38 (T): N 111.963 111.963 115.556 -3.593 RESID 38 (T): HA 4.675 4.675 4.539 0.136 RESID 38 (T): C 173.399 173.399 173.559 -0.160 RESID 38 (T): CA 59.483 59.483 60.749 -1.266 RESID 38 (T): CB 71.810 71.810 71.354 0.456 RESID 38 (T): H 7.821 7.821 8.193 -0.372 RESID 39 (W): N 123.340 123.340 124.993 -1.653 RESID 39 (W): HA 4.835 4.835 5.420 -0.585 RESID 39 (W): C 177.090 177.090 174.453 2.637 RESID 39 (W): CA 56.443 56.443 54.052 2.391 RESID 39 (W): CB 29.574 29.574 29.082 0.492 RESID 39 (W): H 8.546 8.546 8.171 0.375 RESID 40 (E): N 124.822 124.822 124.904 -0.082 RESID 40 (E): HA 5.196 5.196 4.811 0.385 RESID 40 (E): CA 51.859 51.859 52.834 -0.975 RESID 40 (E): CB 31.934 31.934 30.932 1.002 RESID 40 (E): H 9.710 9.710 8.850 0.860 RESID 41 (P): HA 4.783 4.783 4.688 0.095 RESID 41 (P): C 178.201 178.201 178.253 -0.052 RESID 41 (P): CA 62.030 62.030 62.820 -0.790 RESID 41 (P): CB 32.833 32.833 33.197 -0.364 RESID 42 (E): N 118.959 118.959 123.629 -4.670 RESID 42 (E): HA 3.984 3.984 4.215 -0.231 RESID 42 (E): C 177.841 177.841 178.518 -0.677 RESID 42 (E): CA 60.156 60.156 60.458 -0.302 RESID 42 (E): CB 30.554 30.554 29.830 0.724 RESID 42 (E): H 8.531 8.531 8.475 0.056 RESID 43 (H): N 113.679 113.679 115.682 -2.003 RESID 43 (H): HA 4.592 4.592 4.370 0.222 RESID 43 (H): C 176.547 176.547 175.347 1.200 RESID 43 (H): CA 58.187 58.187 57.782 0.405 RESID 43 (H): CB 29.362 29.362 29.452 -0.090 RESID 43 (H): H 7.998 7.998 8.778 -0.780 RESID 44 (H): N 119.428 119.428 115.745 3.683 RESID 44 (H): HA 4.886 4.886 4.694 0.192 RESID 44 (H): C 175.566 175.566 175.110 0.456 RESID 44 (H): CA 55.392 55.392 54.563 0.829 RESID 44 (H): CB 30.049 30.049 30.934 -0.885 RESID 44 (H): H 7.755 7.755 7.504 0.251 RESID 45 (L): N 119.789 119.789 119.402 0.387 RESID 45 (L): HA 4.580 4.580 4.219 0.361 RESID 45 (L): C 176.926 176.926 175.414 1.512 RESID 45 (L): CA 53.930 53.930 57.164 -3.234 RESID 45 (L): CB 42.010 42.010 42.791 -0.781 RESID 45 (L): H 7.601 7.601 7.625 -0.024 RESID 46 (L): N 121.462 121.462 113.491 7.971 RESID 46 (L): HA 4.100 4.100 4.383 -0.283 RESID 46 (L): CA 56.925 56.925 53.568 3.357 RESID 46 (L): CB 41.703 41.703 44.871 -3.168 RESID 46 (L): H 7.696 7.696 7.499 0.197 RESID 47 (H): HA 4.742 4.742 4.434 0.307 RESID 47 (H): C 175.940 175.940 174.273 1.667 RESID 47 (H): CA 56.483 56.483 56.615 -0.132 RESID 47 (H): CB 29.209 29.209 30.395 -1.186 RESID 48 (C): N 118.214 118.214 118.891 -0.677 RESID 48 (C): HA 4.902 4.902 4.538 0.364 RESID 48 (C): C 174.988 174.988 175.471 -0.483 RESID 48 (C): CA 57.439 57.439 57.635 -0.196 RESID 48 (C): CB 28.038 28.038 30.474 -2.436 RESID 48 (C): H 7.823 7.823 7.467 0.356 RESID 49 (E): N 122.478 122.478 123.953 -1.475 RESID 49 (E): HA 3.718 3.718 4.060 -0.342 RESID 49 (E): C 177.607 177.607 177.108 0.499 RESID 49 (E): CA 60.496 60.496 58.452 2.045 RESID 49 (E): CB 29.391 29.391 29.662 -0.271 RESID 49 (E): H 8.524 8.524 8.937 -0.413 RESID 50 (E): N 118.424 118.424 118.508 -0.084 RESID 50 (E): HA 4.035 4.035 3.945 0.090 RESID 50 (E): C 178.942 178.942 178.556 0.386 RESID 50 (E): CA 59.341 59.341 59.098 0.243 RESID 50 (E): CB 28.492 28.492 29.004 -0.512 RESID 50 (E): H 9.192 9.192 8.758 0.434 RESID 51 (F): N 117.631 117.631 116.644 0.987 RESID 51 (F): HA 4.345 4.345 4.346 -0.001 RESID 51 (F): C 179.013 179.013 178.233 0.780 RESID 51 (F): CA 59.916 59.916 61.036 -1.121 RESID 51 (F): CB 38.425 38.425 38.647 -0.222 RESID 51 (F): H 7.350 7.350 7.603 -0.253 RESID 52 (I): N 123.512 123.512 119.297 4.215 RESID 52 (I): HA 3.260 3.260 3.684 -0.424 RESID 52 (I): C 177.036 177.036 177.893 -0.857 RESID 52 (I): CA 65.356 65.356 64.900 0.457 RESID 52 (I): CB 38.172 38.172 37.459 0.713 RESID 52 (I): H 7.625 7.625 7.813 -0.188 RESID 53 (D): N 120.257 120.257 120.051 0.206 RESID 53 (D): HA 4.302 4.302 4.363 -0.061 RESID 53 (D): C 179.243 179.243 178.273 0.970 RESID 53 (D): CA 57.343 57.343 58.026 -0.683 RESID 53 (D): CB 40.085 40.085 40.953 -0.869 RESID 53 (D): H 8.144 8.144 8.161 -0.017 RESID 54 (E): N 119.707 119.707 119.555 0.152 RESID 54 (E): HA 3.944 3.944 4.034 -0.090 RESID 54 (E): C 178.652 178.652 178.700 -0.048 RESID 54 (E): CA 59.071 59.071 58.795 0.276 RESID 54 (E): CB 29.765 29.765 29.233 0.532 RESID 54 (E): H 7.875 7.875 7.838 0.037 RESID 55 (F): N 120.573 120.573 121.890 -1.317 RESID 55 (F): HA 4.138 4.138 4.260 -0.122 RESID 55 (F): C 177.460 177.460 176.888 0.572 RESID 55 (F): CA 61.425 61.425 60.523 0.902 RESID 55 (F): CB 39.347 39.347 39.275 0.072 RESID 55 (F): H 7.784 7.784 8.019 -0.235 RESID 56 (N): N 117.284 117.284 117.627 -0.343 RESID 56 (N): HA 4.349 4.349 4.102 0.247 RESID 56 (N): C 177.227 177.227 177.455 -0.228 RESID 56 (N): CA 54.592 54.592 55.946 -1.354 RESID 56 (N): CB 37.947 37.947 38.483 -0.536 RESID 56 (N): H 8.563 8.563 8.180 0.383 RESID 57 (G): N 107.640 107.640 107.191 0.449 RESID 57 (G): C 174.906 174.906 175.691 -0.785 RESID 57 (G): CA 46.079 46.079 47.019 -0.940 RESID 57 (G): H 7.890 7.890 7.802 0.088 RESID 58 (L): N 120.735 120.735 116.630 4.105 RESID 58 (L): HA 4.110 4.110 4.434 -0.324 RESID 58 (L): C 177.607 177.607 177.709 -0.102 RESID 58 (L): CA 55.836 55.836 56.566 -0.730 RESID 58 (L): CB 42.340 42.340 42.053 0.287 RESID 58 (L): H 7.528 7.528 7.446 0.082 RESID 59 (H): N 118.359 118.359 117.647 0.712 RESID 59 (H): HA 4.417 4.417 4.616 -0.199 RESID 59 (H): C 175.499 175.499 174.969 0.530 RESID 59 (H): CA 56.604 56.604 56.447 0.157 RESID 59 (H): CB 30.480 30.480 32.722 -2.242 RESID 59 (H): H 7.875 7.875 7.927 -0.052 RESID 60 (M): N 120.255 120.255 120.025 0.230 RESID 60 (M): HA 4.365 4.365 4.600 -0.235 RESID 60 (M): CA 55.643 55.643 54.936 0.707 RESID 60 (M): CB 32.684 32.684 33.680 -0.996 RESID 60 (M): H 7.884 7.884 7.484 0.400 RESID 62 (K): HA 4.301 4.301 4.343 -0.042 RESID 62 (K): C 176.168 176.168 176.580 -0.412 RESID 62 (K): CA 56.312 56.312 55.758 0.554 RESID 62 (K): CB 32.975 32.975 32.943 0.032 RESID 63 (D): N 121.259 121.259 120.767 0.492 RESID 63 (D): HA 4.540 4.540 4.637 -0.097 RESID 63 (D): C 175.024 175.024 175.930 -0.906 RESID 63 (D): CA 54.569 54.569 54.278 0.291 RESID 63 (D): CB 41.120 41.120 41.530 -0.410 RESID 63 (D): H 8.263 8.263 8.429 -0.166 N HA C CA CB H RESID 4 (G): ----- ----- 0.942 0.857 ----- ----- RESID 5 (D): 1.415 0.461 -0.988 -0.740 0.237 -0.018 RESID 6 (L): 0.125 -0.094 0.063 1.520 2.873 0.371 RESID 7 (Y): 0.563 0.580 -1.650 -3.037 0.245 0.990 RESID 8 (E): 5.333 0.221 0.740 -0.372 2.912 0.891 RESID 9 (V): 3.664 -1.181 -0.334 1.591 0.465 0.316 RESID 10 (E): -2.387 -0.120 -1.375 -0.847 0.524 0.320 RESID 11 (R): -0.206 -0.516 -1.548 -0.561 0.571 -0.200 RESID 12 (I): 0.155 -0.116 -1.752 -1.171 0.568 -0.478 RESID 13 (V): -3.686 0.075 -0.558 -2.104 0.951 0.391 RESID 14 (D): 3.336 0.075 -0.107 -0.368 0.534 -0.414 RESID 15 (K): 0.624 0.615 -0.738 1.029 1.295 1.095 RESID 16 (R): 3.994 0.366 -1.421 -0.139 0.790 0.396 RESID 17 (K): 1.369 -0.391 0.210 -0.782 0.682 0.069 RESID 18 (N): -0.841 -0.240 ----- -3.171 -1.204 0.428 RESID 19 (K): ----- -0.169 -0.382 -0.019 -0.022 ----- RESID 20 (K): -0.745 -0.001 -0.462 -0.497 -0.210 -0.501 RESID 21 (G): -0.333 ----- -0.271 -0.069 ----- 0.054 RESID 22 (K): 1.751 0.326 -0.983 -1.213 0.110 -0.065 RESID 23 (W): -0.074 0.079 0.894 0.590 1.530 -0.107 RESID 24 (E): -3.075 0.078 -0.089 -0.546 0.043 0.428 RESID 25 (Y): -5.713 0.229 -1.565 0.661 1.148 -0.169 RESID 26 (L): 1.844 -1.255 -1.746 -1.735 -2.580 -0.542 RESID 27 (I): 4.705 -0.979 -0.948 0.572 -2.489 -0.416 RESID 28 (R): 2.250 -0.208 0.035 -2.421 -3.925 -0.982 RESID 29 (W): 11.712 -0.430 1.821 1.784 0.049 1.143 RESID 30 (K): 0.107 -0.269 -0.171 1.321 -0.066 0.370 RESID 31 (G): 1.169 ----- -0.473 -0.160 ----- -0.137 RESID 32 (Y): -0.161 -0.256 0.477 1.066 -0.266 0.336 RESID 33 (G): 0.432 ----- ----- -2.222 ----- 0.245 RESID 34 (S): ----- -0.011 -0.353 -0.655 0.234 ----- RESID 35 (T): -1.942 -0.066 0.245 -0.754 -0.465 -0.251 RESID 36 (E): 0.966 0.350 -0.739 -0.672 0.319 -0.091 RESID 37 (D): 1.561 0.834 1.583 0.737 0.332 -0.213 RESID 38 (T): -3.593 0.136 -0.160 -1.266 0.456 -0.372 RESID 39 (W): -1.653 -0.585 2.637 2.391 0.492 0.375 RESID 40 (E): -0.082 0.385 ----- -0.975 1.002 0.860 RESID 41 (P): ----- 0.095 -0.052 -0.790 -0.364 ----- RESID 42 (E): -4.670 -0.231 -0.677 -0.302 0.724 0.056 RESID 43 (H): -2.003 0.222 1.200 0.405 -0.090 -0.780 RESID 44 (H): 3.683 0.192 0.456 0.829 -0.885 0.251 RESID 45 (L): 0.387 0.361 1.512 -3.234 -0.781 -0.024 RESID 46 (L): 7.971 -0.283 ----- 3.357 -3.168 0.197 RESID 47 (H): ----- 0.307 1.667 -0.132 -1.186 ----- RESID 48 (C): -0.677 0.364 -0.483 -0.196 -2.436 0.356 RESID 49 (E): -1.475 -0.342 0.499 2.045 -0.271 -0.413 RESID 50 (E): -0.084 0.090 0.386 0.243 -0.512 0.434 RESID 51 (F): 0.987 -0.001 0.780 -1.121 -0.222 -0.253 RESID 52 (I): 4.215 -0.424 -0.857 0.457 0.713 -0.188 RESID 53 (D): 0.206 -0.061 0.970 -0.683 -0.869 -0.017 RESID 54 (E): 0.152 -0.090 -0.048 0.276 0.532 0.037 RESID 55 (F): -1.317 -0.122 0.572 0.902 0.072 -0.235 RESID 56 (N): -0.343 0.247 -0.228 -1.354 -0.536 0.383 RESID 57 (G): 0.449 ----- -0.785 -0.940 ----- 0.088 RESID 58 (L): 4.105 -0.324 -0.102 -0.730 0.287 0.082 RESID 59 (H): 0.712 -0.199 0.530 0.157 -2.242 -0.052 RESID 60 (M): 0.230 -0.235 ----- 0.707 -0.996 0.400 RESID 62 (K): ----- -0.042 -0.412 0.554 0.032 ----- RESID 63 (D): 0.492 -0.097 -0.906 0.291 -0.410 -0.166 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 53 Average Difference: -0.672 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 65 Average Difference: 0.034 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 54 Average Difference: 0.095 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 60 Average Difference: 0.192 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 55 Average Difference: 0.110 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 53 Average Difference: -0.081 +/- 0.445 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 5.075 -0.818 RESID 2 (A): CA 52.527 52.527 51.992 0.535 RESID 2 (A): CB 19.363 19.363 21.229 -1.866 RESID 4 (G): C 173.756 173.756 174.287 -0.531 RESID 4 (G): CA 45.291 45.291 46.060 -0.769 RESID 5 (D): N 120.203 120.203 125.475 -5.272 RESID 5 (D): HA 4.451 4.451 4.315 0.136 RESID 5 (D): C 175.671 175.671 177.474 -1.803 RESID 5 (D): CA 54.422 54.422 56.201 -1.779 RESID 5 (D): CB 41.179 41.179 40.970 0.209 RESID 5 (D): H 8.028 8.028 8.477 -0.449 RESID 6 (L): N 121.200 121.200 121.969 -0.769 RESID 6 (L): HA 4.135 4.135 4.724 -0.589 RESID 6 (L): C 176.638 176.638 176.890 -0.252 RESID 6 (L): CA 55.097 55.097 53.835 1.262 RESID 6 (L): CB 42.364 42.364 39.610 2.754 RESID 6 (L): H 7.873 7.873 7.454 0.419 RESID 7 (Y): N 121.938 121.938 120.269 1.669 RESID 7 (Y): HA 4.631 4.631 4.200 0.431 RESID 7 (Y): C 175.047 175.047 176.555 -1.508 RESID 7 (Y): CA 57.261 57.261 62.366 -5.105 RESID 7 (Y): CB 38.921 38.921 39.020 -0.099 RESID 7 (Y): H 8.011 8.011 7.768 0.243 RESID 8 (E): N 122.393 122.393 115.989 6.404 RESID 8 (E): HA 4.769 4.769 4.510 0.259 RESID 8 (E): C 175.583 175.583 174.692 0.891 RESID 8 (E): CA 54.988 54.988 55.506 -0.518 RESID 8 (E): CB 32.551 32.551 31.035 1.516 RESID 8 (E): H 9.047 9.047 8.399 0.648 RESID 9 (V): N 126.546 126.546 122.811 3.735 RESID 9 (V): HA 3.092 3.092 3.835 -0.743 RESID 9 (V): C 175.170 175.170 175.213 -0.043 RESID 9 (V): CA 64.309 64.309 60.203 4.106 RESID 9 (V): CB 32.983 32.983 32.514 0.469 RESID 9 (V): H 8.677 8.677 8.344 0.333 RESID 10 (E): N 126.674 126.674 127.639 -0.965 RESID 10 (E): HA 4.234 4.234 4.340 -0.106 RESID 10 (E): C 175.505 175.505 176.692 -1.187 RESID 10 (E): CA 57.459 57.459 58.638 -1.179 RESID 10 (E): CB 31.296 31.296 31.304 -0.008 RESID 10 (E): H 9.120 9.120 8.731 0.389 RESID 11 (R): N 111.321 111.321 111.919 -0.598 RESID 11 (R): HA 4.115 4.115 4.740 -0.625 RESID 11 (R): C 172.330 172.330 174.003 -1.673 RESID 11 (R): CA 54.723 54.723 55.226 -0.503 RESID 11 (R): CB 32.309 32.309 31.535 0.774 RESID 11 (R): H 7.476 7.476 7.704 -0.228 RESID 12 (I): N 120.610 120.610 119.853 0.757 RESID 12 (I): HA 4.085 4.085 4.078 0.007 RESID 12 (I): C 175.353 175.353 176.351 -0.998 RESID 12 (I): CA 60.515 60.515 61.961 -1.446 RESID 12 (I): CB 38.338 38.338 37.940 0.398 RESID 12 (I): H 8.295 8.295 8.605 -0.310 RESID 13 (V): N 122.026 122.026 126.883 -4.857 RESID 13 (V): HA 4.047 4.047 3.967 0.080 RESID 13 (V): C 175.311 175.311 176.315 -1.004 RESID 13 (V): CA 62.460 62.460 65.152 -2.692 RESID 13 (V): CB 33.344 33.344 32.723 0.621 RESID 13 (V): H 8.939 8.939 8.801 0.138 RESID 14 (D): N 117.407 117.407 114.605 2.802 RESID 14 (D): HA 4.776 4.776 4.921 -0.145 RESID 14 (D): C 173.374 173.374 173.442 -0.068 RESID 14 (D): CA 53.034 53.034 53.518 -0.484 RESID 14 (D): CB 43.749 43.749 43.420 0.329 RESID 14 (D): H 7.236 7.236 7.774 -0.538 RESID 15 (K): N 118.628 118.628 117.930 0.698 RESID 15 (K): HA 5.517 5.517 4.535 0.982 RESID 15 (K): C 173.885 173.885 175.015 -1.130 RESID 15 (K): CA 55.716 55.716 55.076 0.640 RESID 15 (K): CB 37.575 37.575 34.557 3.018 RESID 15 (K): H 9.430 9.430 8.220 1.210 RESID 16 (R): N 120.175 120.175 117.630 2.545 RESID 16 (R): HA 4.872 4.872 4.492 0.380 RESID 16 (R): C 172.365 172.365 173.611 -1.246 RESID 16 (R): CA 54.680 54.680 55.002 -0.322 RESID 16 (R): CB 32.460 32.460 32.268 0.192 RESID 16 (R): H 9.326 9.326 8.934 0.392 RESID 17 (K): N 122.374 122.374 120.635 1.739 RESID 17 (K): HA 4.306 4.306 4.775 -0.469 RESID 17 (K): C 176.978 176.978 176.686 0.292 RESID 17 (K): CA 54.557 54.557 54.640 -0.083 RESID 17 (K): CB 33.310 33.310 33.511 -0.201 RESID 17 (K): H 8.480 8.480 8.344 0.136 RESID 18 (N): N 123.092 123.092 123.699 -0.607 RESID 18 (N): HA 4.482 4.482 4.585 -0.103 RESID 18 (N): CA 50.611 50.611 53.800 -3.189 RESID 18 (N): CB 39.055 39.055 39.867 -0.812 RESID 18 (N): H 8.736 8.736 8.442 0.294 RESID 19 (K): HA 3.939 3.939 4.038 -0.099 RESID 19 (K): C 177.548 177.548 177.706 -0.158 RESID 19 (K): CA 58.543 58.543 58.758 -0.215 RESID 19 (K): CB 31.933 31.933 31.914 0.019 RESID 20 (K): N 117.362 117.362 118.919 -1.557 RESID 20 (K): HA 4.262 4.262 4.198 0.064 RESID 20 (K): C 176.514 176.514 176.590 -0.076 RESID 20 (K): CA 55.489 55.489 56.157 -0.668 RESID 20 (K): CB 32.105 32.105 32.845 -0.740 RESID 20 (K): H 7.491 7.491 8.145 -0.654 RESID 21 (G): N 107.275 107.275 108.216 -0.941 RESID 21 (G): C 173.503 173.503 173.792 -0.289 RESID 21 (G): CA 45.413 45.413 45.291 0.122 RESID 21 (G): H 7.966 7.966 7.738 0.228 RESID 22 (K): N 119.753 119.753 118.102 1.651 RESID 22 (K): HA 4.380 4.380 4.752 -0.372 RESID 22 (K): C 175.319 175.319 176.425 -1.106 RESID 22 (K): CA 53.197 53.197 54.392 -1.195 RESID 22 (K): CB 33.531 33.531 33.935 -0.404 RESID 22 (K): H 7.457 7.457 7.809 -0.352 RESID 23 (W): N 120.227 120.227 121.954 -1.727 RESID 23 (W): HA 4.837 4.837 4.605 0.232 RESID 23 (W): C 176.246 176.246 175.945 0.301 RESID 23 (W): CA 57.338 57.338 57.889 -0.551 RESID 23 (W): CB 31.142 31.142 28.768 2.374 RESID 23 (W): H 8.564 8.564 9.064 -0.500 RESID 24 (E): N 120.044 120.044 120.932 -0.888 RESID 24 (E): HA 4.921 4.921 5.080 -0.159 RESID 24 (E): C 174.505 174.505 175.284 -0.779 RESID 24 (E): CA 54.223 54.223 55.078 -0.855 RESID 24 (E): CB 33.711 33.711 34.668 -0.957 RESID 24 (E): H 9.257 9.257 8.402 0.855 RESID 25 (Y): N 118.993 118.993 120.294 -1.301 RESID 25 (Y): HA 5.017 5.017 4.713 0.304 RESID 25 (Y): C 173.068 173.068 174.455 -1.387 RESID 25 (Y): CA 57.173 57.173 57.004 0.169 RESID 25 (Y): CB 41.873 41.873 41.509 0.364 RESID 25 (Y): H 9.119 9.119 9.271 -0.152 RESID 26 (L): N 128.028 128.028 125.576 2.452 RESID 26 (L): HA 3.632 3.632 4.618 -0.986 RESID 26 (L): C 173.813 173.813 175.389 -1.576 RESID 26 (L): CA 53.371 53.371 54.984 -1.613 RESID 26 (L): CB 39.946 39.946 42.155 -2.209 RESID 26 (L): H 7.788 7.788 8.319 -0.531 RESID 27 (I): N 130.050 130.050 126.509 3.541 RESID 27 (I): HA 3.604 3.604 4.543 -0.939 RESID 27 (I): C 173.398 173.398 174.721 -1.323 RESID 27 (I): CA 58.760 58.760 58.666 0.094 RESID 27 (I): CB 38.186 38.186 39.886 -1.700 RESID 27 (I): H 8.752 8.752 9.004 -0.252 RESID 28 (R): N 123.071 123.071 119.887 3.184 RESID 28 (R): HA 4.474 4.474 5.105 -0.631 RESID 28 (R): C 174.476 174.476 175.005 -0.529 RESID 28 (R): CA 52.104 52.104 54.477 -2.373 RESID 28 (R): CB 29.007 29.007 33.232 -4.225 RESID 28 (R): H 7.453 7.453 8.331 -0.878 RESID 29 (W): N 132.787 132.787 122.712 10.075 RESID 29 (W): HA 4.731 4.731 4.873 -0.142 RESID 29 (W): C 176.623 176.623 176.008 0.615 RESID 29 (W): CA 55.653 55.653 56.779 -1.126 RESID 29 (W): CB 31.065 31.065 31.979 -0.914 RESID 29 (W): H 9.197 9.197 9.084 0.113 RESID 30 (K): N 122.843 122.843 121.209 1.634 RESID 30 (K): HA 4.212 4.212 4.264 -0.052 RESID 30 (K): C 177.688 177.688 177.580 0.108 RESID 30 (K): CA 58.203 58.203 57.507 0.696 RESID 30 (K): CB 33.152 33.152 32.598 0.554 RESID 30 (K): H 9.134 9.134 8.577 0.557 RESID 31 (G): N 113.057 113.057 113.181 -0.124 RESID 31 (G): C 173.562 173.562 174.657 -1.095 RESID 31 (G): CA 44.973 44.973 45.323 -0.350 RESID 31 (G): H 8.646 8.646 8.759 -0.113 RESID 32 (Y): N 119.993 119.993 122.211 -2.218 RESID 32 (Y): HA 4.620 4.620 4.548 0.072 RESID 32 (Y): C 175.254 175.254 177.624 -2.370 RESID 32 (Y): CA 57.742 57.742 59.468 -1.726 RESID 32 (Y): CB 40.377 40.377 39.276 1.101 RESID 32 (Y): H 8.119 8.119 7.587 0.532 RESID 33 (G): N 106.930 106.930 106.776 0.154 RESID 33 (G): CA 44.052 44.052 46.975 -2.923 RESID 33 (G): H 8.510 8.510 8.543 -0.033 RESID 34 (S): HA 4.437 4.437 4.374 0.063 RESID 34 (S): C 176.594 176.594 177.314 -0.720 RESID 34 (S): CA 60.033 60.033 60.875 -0.842 RESID 34 (S): CB 63.310 63.310 63.227 0.083 RESID 35 (T): N 113.722 113.722 114.175 -0.453 RESID 35 (T): HA 4.117 4.117 4.220 -0.103 RESID 35 (T): C 175.474 175.474 175.417 0.057 RESID 35 (T): CA 63.751 63.751 64.016 -0.265 RESID 35 (T): CB 68.542 68.542 68.624 -0.082 RESID 35 (T): H 7.788 7.788 8.043 -0.255 RESID 36 (E): N 120.073 120.073 120.622 -0.549 RESID 36 (E): HA 4.386 4.386 4.240 0.146 RESID 36 (E): C 175.013 175.013 176.854 -1.841 RESID 36 (E): CA 55.865 55.865 56.428 -0.563 RESID 36 (E): CB 29.794 29.794 30.566 -0.772 RESID 36 (E): H 7.825 7.825 7.453 0.372 RESID 37 (D): N 121.647 121.647 121.326 0.321 RESID 37 (D): HA 5.075 5.075 4.612 0.463 RESID 37 (D): C 178.071 178.071 175.893 2.178 RESID 37 (D): CA 55.606 55.606 55.575 0.031 RESID 37 (D): CB 39.712 39.712 39.375 0.337 RESID 37 (D): H 7.386 7.386 7.902 -0.516 RESID 38 (T): N 111.963 111.963 117.596 -5.633 RESID 38 (T): HA 4.675 4.675 4.095 0.580 RESID 38 (T): C 173.399 173.399 173.145 0.254 RESID 38 (T): CA 59.483 59.483 59.863 -0.380 RESID 38 (T): CB 71.810 71.810 70.900 0.910 RESID 38 (T): H 7.821 7.821 8.183 -0.362 RESID 39 (W): N 123.340 123.340 125.177 -1.837 RESID 39 (W): HA 4.835 4.835 5.155 -0.320 RESID 39 (W): C 177.090 177.090 176.526 0.564 RESID 39 (W): CA 56.443 56.443 55.980 0.463 RESID 39 (W): CB 29.574 29.574 29.138 0.436 RESID 39 (W): H 8.546 8.546 8.456 0.090 RESID 40 (E): N 124.822 124.822 125.396 -0.574 RESID 40 (E): HA 5.196 5.196 4.957 0.239 RESID 40 (E): CA 51.859 51.859 52.971 -1.112 RESID 40 (E): CB 31.934 31.934 30.609 1.325 RESID 40 (E): H 9.710 9.710 8.418 1.292 RESID 41 (P): HA 4.783 4.783 4.819 -0.036 RESID 41 (P): C 178.201 178.201 178.662 -0.461 RESID 41 (P): CA 62.030 62.030 62.694 -0.664 RESID 41 (P): CB 32.833 32.833 33.002 -0.169 RESID 42 (E): N 118.959 118.959 121.633 -2.674 RESID 42 (E): HA 3.984 3.984 3.961 0.023 RESID 42 (E): C 177.841 177.841 178.697 -0.856 RESID 42 (E): CA 60.156 60.156 60.101 0.055 RESID 42 (E): CB 30.554 30.554 29.720 0.834 RESID 42 (E): H 8.531 8.531 8.383 0.148 RESID 43 (H): N 113.679 113.679 113.431 0.248 RESID 43 (H): HA 4.592 4.592 4.464 0.128 RESID 43 (H): C 176.547 176.547 176.137 0.410 RESID 43 (H): CA 58.187 58.187 58.111 0.076 RESID 43 (H): CB 29.362 29.362 29.207 0.155 RESID 43 (H): H 7.998 7.998 8.776 -0.778 RESID 44 (H): N 119.428 119.428 115.615 3.813 RESID 44 (H): HA 4.886 4.886 4.721 0.165 RESID 44 (H): C 175.566 175.566 176.117 -0.551 RESID 44 (H): CA 55.392 55.392 56.479 -1.087 RESID 44 (H): CB 30.049 30.049 32.425 -2.376 RESID 44 (H): H 7.755 7.755 7.920 -0.165 RESID 45 (L): N 119.789 119.789 119.064 0.725 RESID 45 (L): HA 4.580 4.580 4.217 0.363 RESID 45 (L): C 176.926 176.926 175.753 1.173 RESID 45 (L): CA 53.930 53.930 57.331 -3.401 RESID 45 (L): CB 42.010 42.010 42.778 -0.768 RESID 45 (L): H 7.601 7.601 7.750 -0.149 RESID 46 (L): N 121.462 121.462 114.703 6.759 RESID 46 (L): HA 4.100 4.100 4.392 -0.292 RESID 46 (L): CA 56.925 56.925 53.560 3.365 RESID 46 (L): CB 41.703 41.703 44.068 -2.365 RESID 46 (L): H 7.696 7.696 7.503 0.193 RESID 47 (H): HA 4.742 4.742 4.399 0.343 RESID 47 (H): C 175.940 175.940 174.662 1.278 RESID 47 (H): CA 56.483 56.483 57.726 -1.243 RESID 47 (H): CB 29.209 29.209 30.345 -1.136 RESID 48 (C): N 118.214 118.214 118.142 0.072 RESID 48 (C): HA 4.902 4.902 4.695 0.207 RESID 48 (C): C 174.988 174.988 175.115 -0.127 RESID 48 (C): CA 57.439 57.439 57.404 0.035 RESID 48 (C): CB 28.038 28.038 30.491 -2.453 RESID 48 (C): H 7.823 7.823 7.762 0.061 RESID 49 (E): N 122.478 122.478 124.375 -1.897 RESID 49 (E): HA 3.718 3.718 4.049 -0.331 RESID 49 (E): C 177.607 177.607 177.267 0.340 RESID 49 (E): CA 60.496 60.496 58.725 1.771 RESID 49 (E): CB 29.391 29.391 29.828 -0.437 RESID 49 (E): H 8.524 8.524 9.004 -0.480 RESID 50 (E): N 118.424 118.424 118.467 -0.043 RESID 50 (E): HA 4.035 4.035 4.028 0.007 RESID 50 (E): C 178.942 178.942 178.697 0.245 RESID 50 (E): CA 59.341 59.341 59.099 0.242 RESID 50 (E): CB 28.492 28.492 28.709 -0.217 RESID 50 (E): H 9.192 9.192 8.871 0.321 RESID 51 (F): N 117.631 117.631 116.669 0.962 RESID 51 (F): HA 4.345 4.345 4.555 -0.210 RESID 51 (F): C 179.013 179.013 178.284 0.729 RESID 51 (F): CA 59.916 59.916 60.897 -0.981 RESID 51 (F): CB 38.425 38.425 38.565 -0.140 RESID 51 (F): H 7.350 7.350 7.680 -0.330 RESID 52 (I): N 123.512 123.512 119.696 3.816 RESID 52 (I): HA 3.260 3.260 3.725 -0.465 RESID 52 (I): C 177.036 177.036 177.748 -0.712 RESID 52 (I): CA 65.356 65.356 64.596 0.760 RESID 52 (I): CB 38.172 38.172 37.475 0.697 RESID 52 (I): H 7.625 7.625 7.854 -0.229 RESID 53 (D): N 120.257 120.257 119.834 0.423 RESID 53 (D): HA 4.302 4.302 4.367 -0.065 RESID 53 (D): C 179.243 179.243 178.344 0.899 RESID 53 (D): CA 57.343 57.343 57.959 -0.616 RESID 53 (D): CB 40.085 40.085 41.040 -0.955 RESID 53 (D): H 8.144 8.144 8.110 0.034 RESID 54 (E): N 119.707 119.707 119.304 0.403 RESID 54 (E): HA 3.944 3.944 4.031 -0.087 RESID 54 (E): C 178.652 178.652 178.702 -0.050 RESID 54 (E): CA 59.071 59.071 58.752 0.319 RESID 54 (E): CB 29.765 29.765 29.223 0.542 RESID 54 (E): H 7.875 7.875 7.903 -0.028 RESID 55 (F): N 120.573 120.573 121.772 -1.199 RESID 55 (F): HA 4.138 4.138 4.297 -0.159 RESID 55 (F): C 177.460 177.460 176.952 0.508 RESID 55 (F): CA 61.425 61.425 60.474 0.951 RESID 55 (F): CB 39.347 39.347 39.377 -0.030 RESID 55 (F): H 7.784 7.784 8.064 -0.280 RESID 56 (N): N 117.284 117.284 117.100 0.184 RESID 56 (N): HA 4.349 4.349 4.248 0.101 RESID 56 (N): C 177.227 177.227 177.196 0.031 RESID 56 (N): CA 54.592 54.592 55.705 -1.113 RESID 56 (N): CB 37.947 37.947 38.480 -0.533 RESID 56 (N): H 8.563 8.563 8.184 0.379 RESID 57 (G): N 107.640 107.640 106.014 1.626 RESID 57 (G): C 174.906 174.906 175.186 -0.280 RESID 57 (G): CA 46.079 46.079 46.136 -0.057 RESID 57 (G): H 7.890 7.890 7.617 0.273 RESID 58 (L): N 120.735 120.735 116.276 4.459 RESID 58 (L): HA 4.110 4.110 4.777 -0.667 RESID 58 (L): C 177.607 177.607 177.497 0.110 RESID 58 (L): CA 55.836 55.836 55.165 0.671 RESID 58 (L): CB 42.340 42.340 41.177 1.163 RESID 58 (L): H 7.528 7.528 7.512 0.016 RESID 59 (H): N 118.359 118.359 118.941 -0.582 RESID 59 (H): HA 4.417 4.417 4.287 0.130 RESID 59 (H): C 175.499 175.499 176.493 -0.994 RESID 59 (H): CA 56.604 56.604 58.634 -2.030 RESID 59 (H): CB 30.480 30.480 29.860 0.620 RESID 59 (H): H 7.875 7.875 7.714 0.161 RESID 60 (M): N 120.255 120.255 116.802 3.453 RESID 60 (M): HA 4.365 4.365 4.465 -0.100 RESID 60 (M): CA 55.643 55.643 55.292 0.351 RESID 60 (M): CB 32.684 32.684 33.708 -1.024 RESID 60 (M): H 7.884 7.884 7.902 -0.018 RESID 62 (K): HA 4.301 4.301 4.381 -0.080 RESID 62 (K): C 176.168 176.168 175.831 0.337 RESID 62 (K): CA 56.312 56.312 55.698 0.614 RESID 62 (K): CB 32.975 32.975 31.575 1.400 RESID 63 (D): N 121.259 121.259 127.318 -6.059 RESID 63 (D): HA 4.540 4.540 4.543 -0.003 RESID 63 (D): C 175.024 175.024 175.742 -0.718 RESID 63 (D): CA 54.569 54.569 54.591 -0.022 RESID 63 (D): CB 41.120 41.120 41.753 -0.633 RESID 63 (D): H 8.263 8.263 8.164 0.099 N HA C CA CB H RESID 4 (G): ----- ----- -0.531 -0.769 ----- ----- RESID 5 (D): -5.272 0.136 -1.803 -1.779 0.209 -0.449 RESID 6 (L): -0.769 -0.589 -0.252 1.262 2.754 0.419 RESID 7 (Y): 1.669 0.431 -1.508 -5.105 -0.099 0.243 RESID 8 (E): 6.404 0.259 0.891 -0.518 1.516 0.648 RESID 9 (V): 3.735 -0.743 -0.043 4.106 0.469 0.333 RESID 10 (E): -0.965 -0.106 -1.187 -1.179 -0.008 0.389 RESID 11 (R): -0.598 -0.625 -1.673 -0.503 0.774 -0.228 RESID 12 (I): 0.757 0.007 -0.998 -1.446 0.398 -0.310 RESID 13 (V): -4.857 0.080 -1.004 -2.692 0.621 0.138 RESID 14 (D): 2.802 -0.145 -0.068 -0.484 0.329 -0.538 RESID 15 (K): 0.698 0.982 -1.130 0.640 3.018 1.210 RESID 16 (R): 2.545 0.380 -1.246 -0.322 0.192 0.392 RESID 17 (K): 1.739 -0.469 0.292 -0.083 -0.201 0.136 RESID 18 (N): -0.607 -0.103 ----- -3.189 -0.812 0.294 RESID 19 (K): ----- -0.099 -0.158 -0.215 0.019 ----- RESID 20 (K): -1.557 0.064 -0.076 -0.668 -0.740 -0.654 RESID 21 (G): -0.941 ----- -0.289 0.122 ----- 0.228 RESID 22 (K): 1.651 -0.372 -1.106 -1.195 -0.404 -0.352 RESID 23 (W): -1.727 0.232 0.301 -0.551 2.374 -0.500 RESID 24 (E): -0.888 -0.159 -0.779 -0.855 -0.957 0.855 RESID 25 (Y): -1.301 0.304 -1.387 0.169 0.364 -0.152 RESID 26 (L): 2.452 -0.986 -1.576 -1.613 -2.209 -0.531 RESID 27 (I): 3.541 -0.939 -1.323 0.094 -1.700 -0.252 RESID 28 (R): 3.184 -0.631 -0.529 -2.373 -4.225 -0.878 RESID 29 (W): 10.075 -0.142 0.615 -1.126 -0.914 0.113 RESID 30 (K): 1.634 -0.052 0.108 0.696 0.554 0.557 RESID 31 (G): -0.124 ----- -1.095 -0.350 ----- -0.113 RESID 32 (Y): -2.218 0.072 -2.370 -1.726 1.101 0.532 RESID 33 (G): 0.154 ----- ----- -2.923 ----- -0.033 RESID 34 (S): ----- 0.063 -0.720 -0.842 0.083 ----- RESID 35 (T): -0.453 -0.103 0.057 -0.265 -0.082 -0.255 RESID 36 (E): -0.549 0.146 -1.841 -0.563 -0.772 0.372 RESID 37 (D): 0.321 0.463 2.178 0.031 0.337 -0.516 RESID 38 (T): -5.633 0.580 0.254 -0.380 0.910 -0.362 RESID 39 (W): -1.837 -0.320 0.564 0.463 0.436 0.090 RESID 40 (E): -0.574 0.239 ----- -1.112 1.325 1.292 RESID 41 (P): ----- -0.036 -0.461 -0.664 -0.169 ----- RESID 42 (E): -2.674 0.023 -0.856 0.055 0.834 0.148 RESID 43 (H): 0.248 0.128 0.410 0.076 0.155 -0.778 RESID 44 (H): 3.813 0.165 -0.551 -1.087 -2.376 -0.165 RESID 45 (L): 0.725 0.363 1.173 -3.401 -0.768 -0.149 RESID 46 (L): 6.759 -0.292 ----- 3.365 -2.365 0.193 RESID 47 (H): ----- 0.343 1.278 -1.243 -1.136 ----- RESID 48 (C): 0.072 0.207 -0.127 0.035 -2.453 0.061 RESID 49 (E): -1.897 -0.331 0.340 1.771 -0.437 -0.480 RESID 50 (E): -0.043 0.007 0.245 0.242 -0.217 0.321 RESID 51 (F): 0.962 -0.210 0.729 -0.981 -0.140 -0.330 RESID 52 (I): 3.816 -0.465 -0.712 0.760 0.697 -0.229 RESID 53 (D): 0.423 -0.065 0.899 -0.616 -0.955 0.034 RESID 54 (E): 0.403 -0.087 -0.050 0.319 0.542 -0.028 RESID 55 (F): -1.199 -0.159 0.508 0.951 -0.030 -0.280 RESID 56 (N): 0.184 0.101 0.031 -1.113 -0.533 0.379 RESID 57 (G): 1.626 ----- -0.280 -0.057 ----- 0.273 RESID 58 (L): 4.459 -0.667 0.110 0.671 1.163 0.016 RESID 59 (H): -0.582 0.130 -0.994 -2.030 0.620 0.161 RESID 60 (M): 3.453 -0.100 ----- 0.351 -1.024 -0.018 RESID 62 (K): ----- -0.080 0.337 0.614 1.400 ----- RESID 63 (D): -6.059 -0.003 -0.718 -0.022 -0.633 0.099 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 53 Average Difference: -0.509 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 65 Average Difference: 0.033 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 54 Average Difference: 0.336 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 60 Average Difference: 0.478 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 55 Average Difference: 0.092 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 53 Average Difference: -0.025 +/- 0.448 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.185 0.072 RESID 2 (A): CA 52.527 52.527 52.124 0.403 RESID 2 (A): CB 19.363 19.363 18.811 0.553 RESID 4 (G): C 173.756 173.756 173.148 0.608 RESID 4 (G): CA 45.291 45.291 45.129 0.162 RESID 5 (D): N 120.203 120.203 119.726 0.477 RESID 5 (D): HA 4.451 4.451 4.397 0.054 RESID 5 (D): C 175.671 175.671 177.128 -1.457 RESID 5 (D): CA 54.422 54.422 55.584 -1.162 RESID 5 (D): CB 41.179 41.179 41.233 -0.053 RESID 5 (D): H 8.028 8.028 8.501 -0.473 RESID 6 (L): N 121.200 121.200 120.616 0.584 RESID 6 (L): HA 4.135 4.135 3.589 0.546 RESID 6 (L): C 176.638 176.638 176.509 0.129 RESID 6 (L): CA 55.097 55.097 53.681 1.416 RESID 6 (L): CB 42.364 42.364 39.478 2.886 RESID 6 (L): H 7.873 7.873 7.490 0.383 RESID 7 (Y): N 121.938 121.938 121.162 0.776 RESID 7 (Y): HA 4.631 4.631 4.042 0.589 RESID 7 (Y): C 175.047 175.047 176.404 -1.357 RESID 7 (Y): CA 57.261 57.261 60.784 -3.523 RESID 7 (Y): CB 38.921 38.921 38.852 0.069 RESID 7 (Y): H 8.011 8.011 7.317 0.694 RESID 8 (E): N 122.393 122.393 118.137 4.256 RESID 8 (E): HA 4.769 4.769 4.488 0.281 RESID 8 (E): C 175.583 175.583 174.670 0.913 RESID 8 (E): CA 54.988 54.988 55.271 -0.283 RESID 8 (E): CB 32.551 32.551 31.018 1.533 RESID 8 (E): H 9.047 9.047 8.235 0.812 RESID 9 (V): N 126.546 126.546 121.518 5.028 RESID 9 (V): HA 3.092 3.092 4.254 -1.162 RESID 9 (V): C 175.170 175.170 175.592 -0.422 RESID 9 (V): CA 64.309 64.309 61.904 2.405 RESID 9 (V): CB 32.983 32.983 32.466 0.517 RESID 9 (V): H 8.677 8.677 8.198 0.479 RESID 10 (E): N 126.674 126.674 129.862 -3.188 RESID 10 (E): HA 4.234 4.234 4.351 -0.117 RESID 10 (E): C 175.505 175.505 176.395 -0.890 RESID 10 (E): CA 57.459 57.459 58.135 -0.675 RESID 10 (E): CB 31.296 31.296 30.767 0.529 RESID 10 (E): H 9.120 9.120 8.801 0.319 RESID 11 (R): N 111.321 111.321 111.953 -0.632 RESID 11 (R): HA 4.115 4.115 4.999 -0.884 RESID 11 (R): C 172.330 172.330 174.051 -1.721 RESID 11 (R): CA 54.723 54.723 55.053 -0.330 RESID 11 (R): CB 32.309 32.309 32.383 -0.074 RESID 11 (R): H 7.476 7.476 7.805 -0.329 RESID 12 (I): N 120.610 120.610 120.405 0.205 RESID 12 (I): HA 4.085 4.085 4.264 -0.179 RESID 12 (I): C 175.353 175.353 176.690 -1.337 RESID 12 (I): CA 60.515 60.515 62.111 -1.596 RESID 12 (I): CB 38.338 38.338 37.592 0.746 RESID 12 (I): H 8.295 8.295 8.885 -0.590 RESID 13 (V): N 122.026 122.026 126.918 -4.892 RESID 13 (V): HA 4.047 4.047 3.986 0.061 RESID 13 (V): C 175.311 175.311 176.398 -1.087 RESID 13 (V): CA 62.460 62.460 65.139 -2.679 RESID 13 (V): CB 33.344 33.344 32.545 0.799 RESID 13 (V): H 8.939 8.939 8.644 0.295 RESID 14 (D): N 117.407 117.407 115.497 1.910 RESID 14 (D): HA 4.776 4.776 4.955 -0.179 RESID 14 (D): C 173.374 173.374 173.519 -0.145 RESID 14 (D): CA 53.034 53.034 53.105 -0.071 RESID 14 (D): CB 43.749 43.749 43.630 0.119 RESID 14 (D): H 7.236 7.236 7.936 -0.700 RESID 15 (K): N 118.628 118.628 119.044 -0.416 RESID 15 (K): HA 5.517 5.517 4.369 1.148 RESID 15 (K): C 173.885 173.885 174.559 -0.674 RESID 15 (K): CA 55.716 55.716 54.992 0.723 RESID 15 (K): CB 37.575 37.575 34.904 2.671 RESID 15 (K): H 9.430 9.430 8.276 1.154 RESID 16 (R): N 120.175 120.175 118.635 1.540 RESID 16 (R): HA 4.872 4.872 4.537 0.335 RESID 16 (R): C 172.365 172.365 173.587 -1.222 RESID 16 (R): CA 54.680 54.680 54.828 -0.148 RESID 16 (R): CB 32.460 32.460 32.533 -0.073 RESID 16 (R): H 9.326 9.326 8.601 0.725 RESID 17 (K): N 122.374 122.374 119.453 2.921 RESID 17 (K): HA 4.306 4.306 4.877 -0.571 RESID 17 (K): C 176.978 176.978 176.142 0.836 RESID 17 (K): CA 54.557 54.557 54.076 0.481 RESID 17 (K): CB 33.310 33.310 34.824 -1.514 RESID 17 (K): H 8.480 8.480 8.286 0.194 RESID 18 (N): N 123.092 123.092 121.717 1.375 RESID 18 (N): HA 4.482 4.482 4.561 -0.079 RESID 18 (N): CA 50.611 50.611 53.468 -2.857 RESID 18 (N): CB 39.055 39.055 40.204 -1.149 RESID 18 (N): H 8.736 8.736 8.415 0.321 RESID 19 (K): HA 3.939 3.939 3.996 -0.057 RESID 19 (K): C 177.548 177.548 177.755 -0.207 RESID 19 (K): CA 58.543 58.543 58.349 0.194 RESID 19 (K): CB 31.933 31.933 32.201 -0.268 RESID 20 (K): N 117.362 117.362 119.827 -2.465 RESID 20 (K): HA 4.262 4.262 4.232 0.030 RESID 20 (K): C 176.514 176.514 176.896 -0.382 RESID 20 (K): CA 55.489 55.489 56.741 -1.252 RESID 20 (K): CB 32.105 32.105 33.042 -0.937 RESID 20 (K): H 7.491 7.491 7.992 -0.501 RESID 21 (G): N 107.275 107.275 106.480 0.795 RESID 21 (G): C 173.503 173.503 173.631 -0.128 RESID 21 (G): CA 45.413 45.413 44.619 0.794 RESID 21 (G): H 7.966 7.966 7.306 0.660 RESID 22 (K): N 119.753 119.753 118.783 0.970 RESID 22 (K): HA 4.380 4.380 4.175 0.205 RESID 22 (K): C 175.319 175.319 176.518 -1.199 RESID 22 (K): CA 53.197 53.197 55.567 -2.370 RESID 22 (K): CB 33.531 33.531 33.162 0.369 RESID 22 (K): H 7.457 7.457 7.605 -0.148 RESID 23 (W): N 120.227 120.227 122.862 -2.635 RESID 23 (W): HA 4.837 4.837 4.630 0.207 RESID 23 (W): C 176.246 176.246 176.002 0.244 RESID 23 (W): CA 57.338 57.338 57.360 -0.022 RESID 23 (W): CB 31.142 31.142 29.208 1.934 RESID 23 (W): H 8.564 8.564 8.951 -0.387 RESID 24 (E): N 120.044 120.044 121.361 -1.317 RESID 24 (E): HA 4.921 4.921 5.169 -0.248 RESID 24 (E): C 174.505 174.505 175.293 -0.788 RESID 24 (E): CA 54.223 54.223 54.445 -0.222 RESID 24 (E): CB 33.711 33.711 33.742 -0.031 RESID 24 (E): H 9.257 9.257 8.428 0.829 RESID 25 (Y): N 118.993 118.993 120.732 -1.739 RESID 25 (Y): HA 5.017 5.017 4.726 0.291 RESID 25 (Y): C 173.068 173.068 174.291 -1.223 RESID 25 (Y): CA 57.173 57.173 57.089 0.084 RESID 25 (Y): CB 41.873 41.873 41.837 0.037 RESID 25 (Y): H 9.119 9.119 9.377 -0.258 RESID 26 (L): N 128.028 128.028 125.344 2.684 RESID 26 (L): HA 3.632 3.632 4.669 -1.037 RESID 26 (L): C 173.813 173.813 175.527 -1.714 RESID 26 (L): CA 53.371 53.371 55.134 -1.763 RESID 26 (L): CB 39.946 39.946 42.547 -2.602 RESID 26 (L): H 7.788 7.788 8.264 -0.476 RESID 27 (I): N 130.050 130.050 126.276 3.774 RESID 27 (I): HA 3.604 3.604 4.770 -1.166 RESID 27 (I): C 173.398 173.398 174.904 -1.506 RESID 27 (I): CA 58.760 58.760 58.342 0.418 RESID 27 (I): CB 38.186 38.186 39.459 -1.273 RESID 27 (I): H 8.752 8.752 9.256 -0.504 RESID 28 (R): N 123.071 123.071 122.761 0.310 RESID 28 (R): HA 4.474 4.474 4.846 -0.372 RESID 28 (R): C 174.476 174.476 175.281 -0.805 RESID 28 (R): CA 52.104 52.104 54.185 -2.081 RESID 28 (R): CB 29.007 29.007 32.450 -3.443 RESID 28 (R): H 7.453 7.453 8.836 -1.383 RESID 29 (W): N 132.787 132.787 123.525 9.262 RESID 29 (W): HA 4.731 4.731 4.995 -0.264 RESID 29 (W): C 176.623 176.623 175.929 0.694 RESID 29 (W): CA 55.653 55.653 53.670 1.983 RESID 29 (W): CB 31.065 31.065 30.551 0.514 RESID 29 (W): H 9.197 9.197 7.970 1.227 RESID 30 (K): N 122.843 122.843 124.500 -1.657 RESID 30 (K): HA 4.212 4.212 4.287 -0.075 RESID 30 (K): C 177.688 177.688 176.952 0.736 RESID 30 (K): CA 58.203 58.203 58.078 0.125 RESID 30 (K): CB 33.152 33.152 33.070 0.082 RESID 30 (K): H 9.134 9.134 8.607 0.527 RESID 31 (G): N 113.057 113.057 112.475 0.582 RESID 31 (G): C 173.562 173.562 174.580 -1.018 RESID 31 (G): CA 44.973 44.973 44.813 0.160 RESID 31 (G): H 8.646 8.646 8.755 -0.109 RESID 32 (Y): N 119.993 119.993 121.040 -1.047 RESID 32 (Y): HA 4.620 4.620 4.781 -0.161 RESID 32 (Y): C 175.254 175.254 176.375 -1.121 RESID 32 (Y): CA 57.742 57.742 57.023 0.719 RESID 32 (Y): CB 40.377 40.377 39.664 0.713 RESID 32 (Y): H 8.119 8.119 7.727 0.392 RESID 33 (G): N 106.930 106.930 108.119 -1.189 RESID 33 (G): CA 44.052 44.052 44.610 -0.558 RESID 33 (G): H 8.510 8.510 8.407 0.103 RESID 34 (S): HA 4.437 4.437 4.185 0.252 RESID 34 (S): C 176.594 176.594 176.425 0.169 RESID 34 (S): CA 60.033 60.033 60.584 -0.551 RESID 34 (S): CB 63.310 63.310 63.191 0.120 RESID 35 (T): N 113.722 113.722 116.903 -3.181 RESID 35 (T): HA 4.117 4.117 4.129 -0.012 RESID 35 (T): C 175.474 175.474 175.479 -0.005 RESID 35 (T): CA 63.751 63.751 63.689 0.062 RESID 35 (T): CB 68.542 68.542 68.023 0.519 RESID 35 (T): H 7.788 7.788 8.258 -0.470 RESID 36 (E): N 120.073 120.073 119.741 0.332 RESID 36 (E): HA 4.386 4.386 3.931 0.455 RESID 36 (E): C 175.013 175.013 176.524 -1.511 RESID 36 (E): CA 55.865 55.865 57.009 -1.144 RESID 36 (E): CB 29.794 29.794 29.516 0.278 RESID 36 (E): H 7.825 7.825 7.642 0.183 RESID 37 (D): N 121.647 121.647 121.571 0.076 RESID 37 (D): HA 5.075 5.075 4.422 0.653 RESID 37 (D): C 178.071 178.071 175.629 2.442 RESID 37 (D): CA 55.606 55.606 54.532 1.074 RESID 37 (D): CB 39.712 39.712 40.234 -0.522 RESID 37 (D): H 7.386 7.386 7.533 -0.147 RESID 38 (T): N 111.963 111.963 116.662 -4.699 RESID 38 (T): HA 4.675 4.675 4.177 0.498 RESID 38 (T): C 173.399 173.399 172.929 0.470 RESID 38 (T): CA 59.483 59.483 59.812 -0.329 RESID 38 (T): CB 71.810 71.810 70.491 1.319 RESID 38 (T): H 7.821 7.821 8.299 -0.478 RESID 39 (W): N 123.340 123.340 125.930 -2.590 RESID 39 (W): HA 4.835 4.835 5.180 -0.345 RESID 39 (W): C 177.090 177.090 175.482 1.608 RESID 39 (W): CA 56.443 56.443 53.646 2.797 RESID 39 (W): CB 29.574 29.574 27.919 1.655 RESID 39 (W): H 8.546 8.546 8.019 0.527 RESID 40 (E): N 124.822 124.822 124.049 0.773 RESID 40 (E): HA 5.196 5.196 4.755 0.441 RESID 40 (E): CA 51.859 51.859 53.522 -1.663 RESID 40 (E): CB 31.934 31.934 30.489 1.445 RESID 40 (E): H 9.710 9.710 8.524 1.186 RESID 41 (P): HA 4.783 4.783 4.832 -0.049 RESID 41 (P): C 178.201 178.201 178.212 -0.011 RESID 41 (P): CA 62.030 62.030 63.024 -0.994 RESID 41 (P): CB 32.833 32.833 32.909 -0.076 RESID 42 (E): N 118.959 118.959 124.297 -5.338 RESID 42 (E): HA 3.984 3.984 3.942 0.042 RESID 42 (E): C 177.841 177.841 178.692 -0.851 RESID 42 (E): CA 60.156 60.156 59.557 0.599 RESID 42 (E): CB 30.554 30.554 29.662 0.892 RESID 42 (E): H 8.531 8.531 8.663 -0.132 RESID 43 (H): N 113.679 113.679 115.277 -1.598 RESID 43 (H): HA 4.592 4.592 4.336 0.256 RESID 43 (H): C 176.547 176.547 175.984 0.563 RESID 43 (H): CA 58.187 58.187 58.110 0.077 RESID 43 (H): CB 29.362 29.362 29.596 -0.234 RESID 43 (H): H 7.998 7.998 8.470 -0.472 RESID 44 (H): N 119.428 119.428 115.311 4.117 RESID 44 (H): HA 4.886 4.886 4.812 0.074 RESID 44 (H): C 175.566 175.566 174.670 0.896 RESID 44 (H): CA 55.392 55.392 55.564 -0.172 RESID 44 (H): CB 30.049 30.049 31.326 -1.277 RESID 44 (H): H 7.755 7.755 7.887 -0.132 RESID 45 (L): N 119.789 119.789 119.232 0.557 RESID 45 (L): HA 4.580 4.580 4.293 0.287 RESID 45 (L): C 176.926 176.926 175.690 1.236 RESID 45 (L): CA 53.930 53.930 57.223 -3.293 RESID 45 (L): CB 42.010 42.010 42.858 -0.848 RESID 45 (L): H 7.601 7.601 7.449 0.152 RESID 46 (L): N 121.462 121.462 113.860 7.602 RESID 46 (L): HA 4.100 4.100 4.471 -0.371 RESID 46 (L): CA 56.925 56.925 53.745 3.179 RESID 46 (L): CB 41.703 41.703 44.909 -3.206 RESID 46 (L): H 7.696 7.696 7.611 0.085 RESID 47 (H): HA 4.742 4.742 4.560 0.182 RESID 47 (H): C 175.940 175.940 174.755 1.185 RESID 47 (H): CA 56.483 56.483 56.670 -0.187 RESID 47 (H): CB 29.209 29.209 30.317 -1.108 RESID 48 (C): N 118.214 118.214 118.808 -0.594 RESID 48 (C): HA 4.902 4.902 4.410 0.492 RESID 48 (C): C 174.988 174.988 175.597 -0.609 RESID 48 (C): CA 57.439 57.439 57.822 -0.383 RESID 48 (C): CB 28.038 28.038 31.112 -3.074 RESID 48 (C): H 7.823 7.823 7.404 0.419 RESID 49 (E): N 122.478 122.478 121.976 0.502 RESID 49 (E): HA 3.718 3.718 4.104 -0.386 RESID 49 (E): C 177.607 177.607 177.451 0.156 RESID 49 (E): CA 60.496 60.496 58.349 2.147 RESID 49 (E): CB 29.391 29.391 29.804 -0.413 RESID 49 (E): H 8.524 8.524 8.786 -0.262 RESID 50 (E): N 118.424 118.424 118.868 -0.444 RESID 50 (E): HA 4.035 4.035 4.005 0.030 RESID 50 (E): C 178.942 178.942 178.709 0.233 RESID 50 (E): CA 59.341 59.341 59.215 0.126 RESID 50 (E): CB 28.492 28.492 29.232 -0.740 RESID 50 (E): H 9.192 9.192 8.715 0.477 RESID 51 (F): N 117.631 117.631 117.055 0.576 RESID 51 (F): HA 4.345 4.345 4.586 -0.241 RESID 51 (F): C 179.013 179.013 178.256 0.757 RESID 51 (F): CA 59.916 59.916 60.903 -0.987 RESID 51 (F): CB 38.425 38.425 38.583 -0.158 RESID 51 (F): H 7.350 7.350 8.091 -0.741 RESID 52 (I): N 123.512 123.512 119.619 3.893 RESID 52 (I): HA 3.260 3.260 3.859 -0.599 RESID 52 (I): C 177.036 177.036 178.017 -0.981 RESID 52 (I): CA 65.356 65.356 64.578 0.778 RESID 52 (I): CB 38.172 38.172 37.456 0.716 RESID 52 (I): H 7.625 7.625 7.374 0.251 RESID 53 (D): N 120.257 120.257 120.230 0.027 RESID 53 (D): HA 4.302 4.302 4.371 -0.069 RESID 53 (D): C 179.243 179.243 178.534 0.709 RESID 53 (D): CA 57.343 57.343 57.926 -0.583 RESID 53 (D): CB 40.085 40.085 41.039 -0.954 RESID 53 (D): H 8.144 8.144 8.133 0.011 RESID 54 (E): N 119.707 119.707 119.161 0.546 RESID 54 (E): HA 3.944 3.944 4.078 -0.134 RESID 54 (E): C 178.652 178.652 178.671 -0.019 RESID 54 (E): CA 59.071 59.071 58.581 0.490 RESID 54 (E): CB 29.765 29.765 29.103 0.662 RESID 54 (E): H 7.875 7.875 7.839 0.036 RESID 55 (F): N 120.573 120.573 122.413 -1.840 RESID 55 (F): HA 4.138 4.138 4.265 -0.127 RESID 55 (F): C 177.460 177.460 176.869 0.591 RESID 55 (F): CA 61.425 61.425 60.458 0.967 RESID 55 (F): CB 39.347 39.347 39.271 0.076 RESID 55 (F): H 7.784 7.784 8.254 -0.470 RESID 56 (N): N 117.284 117.284 117.653 -0.369 RESID 56 (N): HA 4.349 4.349 4.222 0.127 RESID 56 (N): C 177.227 177.227 177.943 -0.716 RESID 56 (N): CA 54.592 54.592 55.443 -0.851 RESID 56 (N): CB 37.947 37.947 38.120 -0.173 RESID 56 (N): H 8.563 8.563 8.037 0.526 RESID 57 (G): N 107.640 107.640 107.728 -0.088 RESID 57 (G): C 174.906 174.906 175.602 -0.696 RESID 57 (G): CA 46.079 46.079 47.220 -1.141 RESID 57 (G): H 7.890 7.890 7.850 0.040 RESID 58 (L): N 120.735 120.735 115.895 4.840 RESID 58 (L): HA 4.110 4.110 4.594 -0.484 RESID 58 (L): C 177.607 177.607 177.172 0.435 RESID 58 (L): CA 55.836 55.836 56.762 -0.926 RESID 58 (L): CB 42.340 42.340 41.950 0.390 RESID 58 (L): H 7.528 7.528 7.679 -0.151 RESID 59 (H): N 118.359 118.359 117.639 0.720 RESID 59 (H): HA 4.417 4.417 4.722 -0.305 RESID 59 (H): C 175.499 175.499 175.115 0.384 RESID 59 (H): CA 56.604 56.604 56.957 -0.353 RESID 59 (H): CB 30.480 30.480 31.981 -1.501 RESID 59 (H): H 7.875 7.875 7.814 0.061 RESID 60 (M): N 120.255 120.255 118.247 2.008 RESID 60 (M): HA 4.365 4.365 4.657 -0.292 RESID 60 (M): CA 55.643 55.643 54.895 0.748 RESID 60 (M): CB 32.684 32.684 34.722 -2.038 RESID 60 (M): H 7.884 7.884 7.719 0.165 RESID 62 (K): HA 4.301 4.301 3.932 0.369 RESID 62 (K): C 176.168 176.168 175.412 0.756 RESID 62 (K): CA 56.312 56.312 58.167 -1.855 RESID 62 (K): CB 32.975 32.975 31.199 1.776 RESID 63 (D): N 121.259 121.259 120.497 0.762 RESID 63 (D): HA 4.540 4.540 4.736 -0.196 RESID 63 (D): C 175.024 175.024 174.744 0.280 RESID 63 (D): CA 54.569 54.569 53.953 0.616 RESID 63 (D): CB 41.120 41.120 43.016 -1.896 RESID 63 (D): H 8.263 8.263 7.723 0.540 N HA C CA CB H RESID 4 (G): ----- ----- 0.608 0.162 ----- ----- RESID 5 (D): 0.477 0.054 -1.457 -1.162 -0.053 -0.473 RESID 6 (L): 0.584 0.546 0.129 1.416 2.886 0.383 RESID 7 (Y): 0.776 0.589 -1.357 -3.523 0.069 0.694 RESID 8 (E): 4.256 0.281 0.913 -0.283 1.533 0.812 RESID 9 (V): 5.028 -1.162 -0.422 2.405 0.517 0.479 RESID 10 (E): -3.188 -0.117 -0.890 -0.675 0.529 0.319 RESID 11 (R): -0.632 -0.884 -1.721 -0.330 -0.074 -0.329 RESID 12 (I): 0.205 -0.179 -1.337 -1.596 0.746 -0.590 RESID 13 (V): -4.892 0.061 -1.087 -2.679 0.799 0.295 RESID 14 (D): 1.910 -0.179 -0.145 -0.071 0.119 -0.700 RESID 15 (K): -0.416 1.148 -0.674 0.723 2.671 1.154 RESID 16 (R): 1.540 0.335 -1.222 -0.148 -0.073 0.725 RESID 17 (K): 2.921 -0.571 0.836 0.481 -1.514 0.194 RESID 18 (N): 1.375 -0.079 ----- -2.857 -1.149 0.321 RESID 19 (K): ----- -0.057 -0.207 0.194 -0.268 ----- RESID 20 (K): -2.465 0.030 -0.382 -1.252 -0.937 -0.501 RESID 21 (G): 0.795 ----- -0.128 0.794 ----- 0.660 RESID 22 (K): 0.970 0.205 -1.199 -2.370 0.369 -0.148 RESID 23 (W): -2.635 0.207 0.244 -0.022 1.934 -0.387 RESID 24 (E): -1.317 -0.248 -0.788 -0.222 -0.031 0.829 RESID 25 (Y): -1.739 0.291 -1.223 0.084 0.037 -0.258 RESID 26 (L): 2.684 -1.037 -1.714 -1.763 -2.602 -0.476 RESID 27 (I): 3.774 -1.166 -1.506 0.418 -1.273 -0.504 RESID 28 (R): 0.310 -0.372 -0.805 -2.081 -3.443 -1.383 RESID 29 (W): 9.262 -0.264 0.694 1.983 0.514 1.227 RESID 30 (K): -1.657 -0.075 0.736 0.125 0.082 0.527 RESID 31 (G): 0.582 ----- -1.018 0.160 ----- -0.109 RESID 32 (Y): -1.047 -0.161 -1.121 0.719 0.713 0.392 RESID 33 (G): -1.189 ----- ----- -0.558 ----- 0.103 RESID 34 (S): ----- 0.252 0.169 -0.551 0.120 ----- RESID 35 (T): -3.181 -0.012 -0.005 0.062 0.519 -0.470 RESID 36 (E): 0.332 0.455 -1.511 -1.144 0.278 0.183 RESID 37 (D): 0.076 0.653 2.442 1.074 -0.522 -0.147 RESID 38 (T): -4.699 0.498 0.470 -0.329 1.319 -0.478 RESID 39 (W): -2.590 -0.345 1.608 2.797 1.655 0.527 RESID 40 (E): 0.773 0.441 ----- -1.663 1.445 1.186 RESID 41 (P): ----- -0.049 -0.011 -0.994 -0.076 ----- RESID 42 (E): -5.338 0.042 -0.851 0.599 0.892 -0.132 RESID 43 (H): -1.598 0.256 0.563 0.077 -0.234 -0.472 RESID 44 (H): 4.117 0.074 0.896 -0.172 -1.277 -0.132 RESID 45 (L): 0.557 0.287 1.236 -3.293 -0.848 0.152 RESID 46 (L): 7.602 -0.371 ----- 3.179 -3.206 0.085 RESID 47 (H): ----- 0.182 1.185 -0.187 -1.108 ----- RESID 48 (C): -0.594 0.492 -0.609 -0.383 -3.074 0.419 RESID 49 (E): 0.502 -0.386 0.156 2.147 -0.413 -0.262 RESID 50 (E): -0.444 0.030 0.233 0.126 -0.740 0.477 RESID 51 (F): 0.576 -0.241 0.757 -0.987 -0.158 -0.741 RESID 52 (I): 3.893 -0.599 -0.981 0.778 0.716 0.251 RESID 53 (D): 0.027 -0.069 0.709 -0.583 -0.954 0.011 RESID 54 (E): 0.546 -0.134 -0.019 0.490 0.662 0.036 RESID 55 (F): -1.840 -0.127 0.591 0.967 0.076 -0.470 RESID 56 (N): -0.369 0.127 -0.716 -0.851 -0.173 0.526 RESID 57 (G): -0.088 ----- -0.696 -1.141 ----- 0.040 RESID 58 (L): 4.840 -0.484 0.435 -0.926 0.390 -0.151 RESID 59 (H): 0.720 -0.305 0.384 -0.353 -1.501 0.061 RESID 60 (M): 2.008 -0.292 ----- 0.748 -2.038 0.165 RESID 62 (K): ----- 0.369 0.756 -1.855 1.776 ----- RESID 63 (D): 0.762 -0.196 0.280 0.616 -1.896 0.540 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 53 Average Difference: -0.431 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 65 Average Difference: 0.033 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 54 Average Difference: 0.162 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 60 Average Difference: 0.221 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 55 Average Difference: 0.104 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 53 Average Difference: -0.084 +/- 0.535 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.476 -0.219 RESID 2 (A): CA 52.527 52.527 52.425 0.102 RESID 2 (A): CB 19.363 19.363 18.555 0.808 RESID 4 (G): C 173.756 173.756 174.064 -0.308 RESID 4 (G): CA 45.291 45.291 44.543 0.748 RESID 5 (D): N 120.203 120.203 123.293 -3.090 RESID 5 (D): HA 4.451 4.451 4.583 -0.132 RESID 5 (D): C 175.671 175.671 174.817 0.854 RESID 5 (D): CA 54.422 54.422 53.687 0.735 RESID 5 (D): CB 41.179 41.179 40.134 1.045 RESID 5 (D): H 8.028 8.028 8.454 -0.426 RESID 6 (L): N 121.200 121.200 122.239 -1.039 RESID 6 (L): HA 4.135 4.135 4.365 -0.230 RESID 6 (L): C 176.638 176.638 176.211 0.427 RESID 6 (L): CA 55.097 55.097 53.629 1.468 RESID 6 (L): CB 42.364 42.364 41.660 0.704 RESID 6 (L): H 7.873 7.873 7.293 0.580 RESID 7 (Y): N 121.938 121.938 121.982 -0.044 RESID 7 (Y): HA 4.631 4.631 4.366 0.265 RESID 7 (Y): C 175.047 175.047 176.512 -1.465 RESID 7 (Y): CA 57.261 57.261 58.280 -1.019 RESID 7 (Y): CB 38.921 38.921 38.980 -0.059 RESID 7 (Y): H 8.011 8.011 8.015 -0.004 RESID 8 (E): N 122.393 122.393 117.708 4.685 RESID 8 (E): HA 4.769 4.769 4.654 0.115 RESID 8 (E): C 175.583 175.583 174.713 0.870 RESID 8 (E): CA 54.988 54.988 55.649 -0.661 RESID 8 (E): CB 32.551 32.551 32.223 0.328 RESID 8 (E): H 9.047 9.047 8.458 0.589 RESID 9 (V): N 126.546 126.546 123.486 3.060 RESID 9 (V): HA 3.092 3.092 4.345 -1.253 RESID 9 (V): C 175.170 175.170 174.785 0.385 RESID 9 (V): CA 64.309 64.309 61.978 2.331 RESID 9 (V): CB 32.983 32.983 33.145 -0.162 RESID 9 (V): H 8.677 8.677 8.503 0.174 RESID 10 (E): N 126.674 126.674 128.094 -1.420 RESID 10 (E): HA 4.234 4.234 4.342 -0.108 RESID 10 (E): C 175.505 175.505 176.597 -1.092 RESID 10 (E): CA 57.459 57.459 58.579 -1.120 RESID 10 (E): CB 31.296 31.296 31.015 0.281 RESID 10 (E): H 9.120 9.120 8.715 0.405 RESID 11 (R): N 111.321 111.321 112.171 -0.850 RESID 11 (R): HA 4.115 4.115 4.771 -0.656 RESID 11 (R): C 172.330 172.330 174.537 -2.207 RESID 11 (R): CA 54.723 54.723 55.291 -0.568 RESID 11 (R): CB 32.309 32.309 32.422 -0.114 RESID 11 (R): H 7.476 7.476 7.765 -0.289 RESID 12 (I): N 120.610 120.610 120.017 0.593 RESID 12 (I): HA 4.085 4.085 4.261 -0.176 RESID 12 (I): C 175.353 175.353 176.410 -1.057 RESID 12 (I): CA 60.515 60.515 61.931 -1.416 RESID 12 (I): CB 38.338 38.338 38.268 0.070 RESID 12 (I): H 8.295 8.295 8.478 -0.183 RESID 13 (V): N 122.026 122.026 126.803 -4.777 RESID 13 (V): HA 4.047 4.047 3.951 0.096 RESID 13 (V): C 175.311 175.311 176.244 -0.933 RESID 13 (V): CA 62.460 62.460 65.374 -2.914 RESID 13 (V): CB 33.344 33.344 32.502 0.842 RESID 13 (V): H 8.939 8.939 8.756 0.183 RESID 14 (D): N 117.407 117.407 115.257 2.150 RESID 14 (D): HA 4.776 4.776 5.104 -0.328 RESID 14 (D): C 173.374 173.374 173.426 -0.052 RESID 14 (D): CA 53.034 53.034 53.763 -0.729 RESID 14 (D): CB 43.749 43.749 43.285 0.464 RESID 14 (D): H 7.236 7.236 7.868 -0.632 RESID 15 (K): N 118.628 118.628 118.349 0.279 RESID 15 (K): HA 5.517 5.517 4.315 1.202 RESID 15 (K): C 173.885 173.885 175.226 -1.341 RESID 15 (K): CA 55.716 55.716 54.886 0.830 RESID 15 (K): CB 37.575 37.575 34.141 3.434 RESID 15 (K): H 9.430 9.430 8.339 1.091 RESID 16 (R): N 120.175 120.175 117.054 3.121 RESID 16 (R): HA 4.872 4.872 4.492 0.380 RESID 16 (R): C 172.365 172.365 173.558 -1.193 RESID 16 (R): CA 54.680 54.680 54.804 -0.124 RESID 16 (R): CB 32.460 32.460 32.332 0.128 RESID 16 (R): H 9.326 9.326 8.419 0.907 RESID 17 (K): N 122.374 122.374 118.988 3.386 RESID 17 (K): HA 4.306 4.306 4.913 -0.607 RESID 17 (K): C 176.978 176.978 176.111 0.867 RESID 17 (K): CA 54.557 54.557 54.079 0.478 RESID 17 (K): CB 33.310 33.310 34.443 -1.133 RESID 17 (K): H 8.480 8.480 8.248 0.232 RESID 18 (N): N 123.092 123.092 123.000 0.092 RESID 18 (N): HA 4.482 4.482 4.573 -0.091 RESID 18 (N): CA 50.611 50.611 53.341 -2.730 RESID 18 (N): CB 39.055 39.055 40.091 -1.036 RESID 18 (N): H 8.736 8.736 8.393 0.343 RESID 19 (K): HA 3.939 3.939 3.989 -0.050 RESID 19 (K): C 177.548 177.548 177.035 0.513 RESID 19 (K): CA 58.543 58.543 58.654 -0.111 RESID 19 (K): CB 31.933 31.933 32.185 -0.252 RESID 20 (K): N 117.362 117.362 118.944 -1.582 RESID 20 (K): HA 4.262 4.262 4.280 -0.018 RESID 20 (K): C 176.514 176.514 175.734 0.780 RESID 20 (K): CA 55.489 55.489 55.579 -0.090 RESID 20 (K): CB 32.105 32.105 32.399 -0.294 RESID 20 (K): H 7.491 7.491 8.021 -0.530 RESID 21 (G): N 107.275 107.275 108.567 -1.292 RESID 21 (G): C 173.503 173.503 173.550 -0.047 RESID 21 (G): CA 45.413 45.413 45.470 -0.057 RESID 21 (G): H 7.966 7.966 7.777 0.189 RESID 22 (K): N 119.753 119.753 118.677 1.076 RESID 22 (K): HA 4.380 4.380 4.411 -0.031 RESID 22 (K): C 175.319 175.319 176.477 -1.158 RESID 22 (K): CA 53.197 53.197 54.922 -1.725 RESID 22 (K): CB 33.531 33.531 33.415 0.116 RESID 22 (K): H 7.457 7.457 7.779 -0.322 RESID 23 (W): N 120.227 120.227 122.211 -1.984 RESID 23 (W): HA 4.837 4.837 4.589 0.248 RESID 23 (W): C 176.246 176.246 176.166 0.080 RESID 23 (W): CA 57.338 57.338 58.129 -0.791 RESID 23 (W): CB 31.142 31.142 29.431 1.711 RESID 23 (W): H 8.564 8.564 8.809 -0.245 RESID 24 (E): N 120.044 120.044 121.668 -1.624 RESID 24 (E): HA 4.921 4.921 5.308 -0.387 RESID 24 (E): C 174.505 174.505 175.384 -0.879 RESID 24 (E): CA 54.223 54.223 54.707 -0.484 RESID 24 (E): CB 33.711 33.711 34.445 -0.734 RESID 24 (E): H 9.257 9.257 8.383 0.874 RESID 25 (Y): N 118.993 118.993 120.669 -1.676 RESID 25 (Y): HA 5.017 5.017 4.674 0.343 RESID 25 (Y): C 173.068 173.068 174.415 -1.347 RESID 25 (Y): CA 57.173 57.173 56.931 0.242 RESID 25 (Y): CB 41.873 41.873 41.962 -0.089 RESID 25 (Y): H 9.119 9.119 9.363 -0.244 RESID 26 (L): N 128.028 128.028 125.693 2.335 RESID 26 (L): HA 3.632 3.632 4.932 -1.300 RESID 26 (L): C 173.813 173.813 175.530 -1.717 RESID 26 (L): CA 53.371 53.371 55.057 -1.686 RESID 26 (L): CB 39.946 39.946 42.699 -2.753 RESID 26 (L): H 7.788 7.788 8.257 -0.469 RESID 27 (I): N 130.050 130.050 125.787 4.263 RESID 27 (I): HA 3.604 3.604 4.653 -1.049 RESID 27 (I): C 173.398 173.398 174.509 -1.111 RESID 27 (I): CA 58.760 58.760 58.172 0.588 RESID 27 (I): CB 38.186 38.186 40.586 -2.400 RESID 27 (I): H 8.752 8.752 9.149 -0.397 RESID 28 (R): N 123.071 123.071 121.193 1.878 RESID 28 (R): HA 4.474 4.474 4.916 -0.442 RESID 28 (R): C 174.476 174.476 174.832 -0.356 RESID 28 (R): CA 52.104 52.104 54.664 -2.560 RESID 28 (R): CB 29.007 29.007 32.816 -3.809 RESID 28 (R): H 7.453 7.453 8.681 -1.228 RESID 29 (W): N 132.787 132.787 123.731 9.056 RESID 29 (W): HA 4.731 4.731 5.140 -0.409 RESID 29 (W): C 176.623 176.623 174.279 2.344 RESID 29 (W): CA 55.653 55.653 54.108 1.545 RESID 29 (W): CB 31.065 31.065 30.902 0.163 RESID 29 (W): H 9.197 9.197 8.905 0.292 RESID 30 (K): N 122.843 122.843 124.865 -2.022 RESID 30 (K): HA 4.212 4.212 4.004 0.208 RESID 30 (K): C 177.688 177.688 176.399 1.289 RESID 30 (K): CA 58.203 58.203 56.581 1.622 RESID 30 (K): CB 33.152 33.152 32.823 0.329 RESID 30 (K): H 9.134 9.134 8.213 0.921 RESID 31 (G): N 113.057 113.057 112.497 0.560 RESID 31 (G): C 173.562 173.562 174.405 -0.843 RESID 31 (G): CA 44.973 44.973 45.304 -0.331 RESID 31 (G): H 8.646 8.646 8.452 0.194 RESID 32 (Y): N 119.993 119.993 121.805 -1.812 RESID 32 (Y): HA 4.620 4.620 4.657 -0.037 RESID 32 (Y): C 175.254 175.254 176.847 -1.593 RESID 32 (Y): CA 57.742 57.742 59.262 -1.520 RESID 32 (Y): CB 40.377 40.377 40.328 0.049 RESID 32 (Y): H 8.119 8.119 7.070 1.049 RESID 33 (G): N 106.930 106.930 106.559 0.371 RESID 33 (G): CA 44.052 44.052 45.514 -1.462 RESID 33 (G): H 8.510 8.510 8.309 0.201 RESID 34 (S): HA 4.437 4.437 4.509 -0.072 RESID 34 (S): C 176.594 176.594 176.645 -0.051 RESID 34 (S): CA 60.033 60.033 61.323 -1.290 RESID 34 (S): CB 63.310 63.310 63.173 0.137 RESID 35 (T): N 113.722 113.722 115.486 -1.764 RESID 35 (T): HA 4.117 4.117 4.232 -0.115 RESID 35 (T): C 175.474 175.474 175.660 -0.186 RESID 35 (T): CA 63.751 63.751 64.352 -0.601 RESID 35 (T): CB 68.542 68.542 68.923 -0.381 RESID 35 (T): H 7.788 7.788 8.156 -0.368 RESID 36 (E): N 120.073 120.073 120.744 -0.671 RESID 36 (E): HA 4.386 4.386 4.350 0.036 RESID 36 (E): C 175.013 175.013 176.344 -1.331 RESID 36 (E): CA 55.865 55.865 57.228 -1.363 RESID 36 (E): CB 29.794 29.794 30.289 -0.495 RESID 36 (E): H 7.825 7.825 7.603 0.222 RESID 37 (D): N 121.647 121.647 121.117 0.530 RESID 37 (D): HA 5.075 5.075 4.492 0.583 RESID 37 (D): C 178.071 178.071 176.298 1.773 RESID 37 (D): CA 55.606 55.606 55.692 -0.086 RESID 37 (D): CB 39.712 39.712 39.954 -0.242 RESID 37 (D): H 7.386 7.386 8.016 -0.630 RESID 38 (T): N 111.963 111.963 115.737 -3.774 RESID 38 (T): HA 4.675 4.675 4.452 0.223 RESID 38 (T): C 173.399 173.399 172.734 0.665 RESID 38 (T): CA 59.483 59.483 59.886 -0.404 RESID 38 (T): CB 71.810 71.810 70.676 1.134 RESID 38 (T): H 7.821 7.821 8.721 -0.900 RESID 39 (W): N 123.340 123.340 121.764 1.576 RESID 39 (W): HA 4.835 4.835 5.409 -0.574 RESID 39 (W): C 177.090 177.090 175.059 2.031 RESID 39 (W): CA 56.443 56.443 54.722 1.721 RESID 39 (W): CB 29.574 29.574 31.233 -1.659 RESID 39 (W): H 8.546 8.546 7.818 0.728 RESID 40 (E): N 124.822 124.822 123.190 1.632 RESID 40 (E): HA 5.196 5.196 4.963 0.233 RESID 40 (E): CA 51.859 51.859 52.665 -0.806 RESID 40 (E): CB 31.934 31.934 32.161 -0.227 RESID 40 (E): H 9.710 9.710 8.937 0.773 RESID 41 (P): HA 4.783 4.783 4.959 -0.176 RESID 41 (P): C 178.201 178.201 178.152 0.049 RESID 41 (P): CA 62.030 62.030 62.889 -0.859 RESID 41 (P): CB 32.833 32.833 32.772 0.062 RESID 42 (E): N 118.959 118.959 124.345 -5.386 RESID 42 (E): HA 3.984 3.984 3.996 -0.012 RESID 42 (E): C 177.841 177.841 178.301 -0.460 RESID 42 (E): CA 60.156 60.156 59.986 0.170 RESID 42 (E): CB 30.554 30.554 30.076 0.478 RESID 42 (E): H 8.531 8.531 8.719 -0.188 RESID 43 (H): N 113.679 113.679 114.198 -0.519 RESID 43 (H): HA 4.592 4.592 4.513 0.079 RESID 43 (H): C 176.547 176.547 175.391 1.156 RESID 43 (H): CA 58.187 58.187 57.419 0.768 RESID 43 (H): CB 29.362 29.362 29.485 -0.123 RESID 43 (H): H 7.998 7.998 8.713 -0.715 RESID 44 (H): N 119.428 119.428 117.151 2.277 RESID 44 (H): HA 4.886 4.886 4.710 0.176 RESID 44 (H): C 175.566 175.566 175.367 0.199 RESID 44 (H): CA 55.392 55.392 55.446 -0.054 RESID 44 (H): CB 30.049 30.049 32.359 -2.310 RESID 44 (H): H 7.755 7.755 7.626 0.129 RESID 45 (L): N 119.789 119.789 119.628 0.161 RESID 45 (L): HA 4.580 4.580 4.118 0.462 RESID 45 (L): C 176.926 176.926 175.596 1.330 RESID 45 (L): CA 53.930 53.930 57.151 -3.221 RESID 45 (L): CB 42.010 42.010 42.593 -0.584 RESID 45 (L): H 7.601 7.601 7.560 0.041 RESID 46 (L): N 121.462 121.462 114.561 6.901 RESID 46 (L): HA 4.100 4.100 4.407 -0.307 RESID 46 (L): CA 56.925 56.925 53.542 3.383 RESID 46 (L): CB 41.703 41.703 43.948 -2.245 RESID 46 (L): H 7.696 7.696 7.501 0.195 RESID 47 (H): HA 4.742 4.742 4.408 0.334 RESID 47 (H): C 175.940 175.940 174.961 0.979 RESID 47 (H): CA 56.483 56.483 57.784 -1.301 RESID 47 (H): CB 29.209 29.209 30.436 -1.226 RESID 48 (C): N 118.214 118.214 120.109 -1.895 RESID 48 (C): HA 4.902 4.902 4.615 0.287 RESID 48 (C): C 174.988 174.988 175.644 -0.656 RESID 48 (C): CA 57.439 57.439 58.474 -1.035 RESID 48 (C): CB 28.038 28.038 29.353 -1.315 RESID 48 (C): H 7.823 7.823 8.077 -0.254 RESID 49 (E): N 122.478 122.478 126.620 -4.142 RESID 49 (E): HA 3.718 3.718 4.009 -0.291 RESID 49 (E): C 177.607 177.607 177.448 0.159 RESID 49 (E): CA 60.496 60.496 58.492 2.004 RESID 49 (E): CB 29.391 29.391 29.445 -0.054 RESID 49 (E): H 8.524 8.524 9.104 -0.580 RESID 50 (E): N 118.424 118.424 118.033 0.391 RESID 50 (E): HA 4.035 4.035 4.004 0.031 RESID 50 (E): C 178.942 178.942 178.466 0.476 RESID 50 (E): CA 59.341 59.341 58.764 0.577 RESID 50 (E): CB 28.492 28.492 28.546 -0.054 RESID 50 (E): H 9.192 9.192 8.789 0.403 RESID 51 (F): N 117.631 117.631 118.214 -0.583 RESID 51 (F): HA 4.345 4.345 4.285 0.060 RESID 51 (F): C 179.013 179.013 177.812 1.201 RESID 51 (F): CA 59.916 59.916 61.554 -1.638 RESID 51 (F): CB 38.425 38.425 38.762 -0.337 RESID 51 (F): H 7.350 7.350 7.540 -0.190 RESID 52 (I): N 123.512 123.512 119.037 4.475 RESID 52 (I): HA 3.260 3.260 3.735 -0.475 RESID 52 (I): C 177.036 177.036 177.479 -0.443 RESID 52 (I): CA 65.356 65.356 64.539 0.817 RESID 52 (I): CB 38.172 38.172 37.256 0.916 RESID 52 (I): H 7.625 7.625 7.553 0.072 RESID 53 (D): N 120.257 120.257 120.314 -0.057 RESID 53 (D): HA 4.302 4.302 4.340 -0.038 RESID 53 (D): C 179.243 179.243 178.429 0.814 RESID 53 (D): CA 57.343 57.343 57.953 -0.610 RESID 53 (D): CB 40.085 40.085 41.054 -0.969 RESID 53 (D): H 8.144 8.144 8.052 0.092 RESID 54 (E): N 119.707 119.707 119.530 0.177 RESID 54 (E): HA 3.944 3.944 4.099 -0.155 RESID 54 (E): C 178.652 178.652 178.600 0.052 RESID 54 (E): CA 59.071 59.071 58.577 0.494 RESID 54 (E): CB 29.765 29.765 28.700 1.065 RESID 54 (E): H 7.875 7.875 7.904 -0.029 RESID 55 (F): N 120.573 120.573 122.013 -1.440 RESID 55 (F): HA 4.138 4.138 4.274 -0.136 RESID 55 (F): C 177.460 177.460 176.781 0.679 RESID 55 (F): CA 61.425 61.425 60.669 0.756 RESID 55 (F): CB 39.347 39.347 39.626 -0.279 RESID 55 (F): H 7.784 7.784 7.984 -0.200 RESID 56 (N): N 117.284 117.284 117.428 -0.144 RESID 56 (N): HA 4.349 4.349 4.097 0.252 RESID 56 (N): C 177.227 177.227 177.706 -0.479 RESID 56 (N): CA 54.592 54.592 55.577 -0.985 RESID 56 (N): CB 37.947 37.947 38.505 -0.558 RESID 56 (N): H 8.563 8.563 8.152 0.411 RESID 57 (G): N 107.640 107.640 108.224 -0.584 RESID 57 (G): C 174.906 174.906 176.050 -1.144 RESID 57 (G): CA 46.079 46.079 46.917 -0.838 RESID 57 (G): H 7.890 7.890 7.829 0.061 RESID 58 (L): N 120.735 120.735 117.844 2.891 RESID 58 (L): HA 4.110 4.110 4.751 -0.641 RESID 58 (L): C 177.607 177.607 177.446 0.161 RESID 58 (L): CA 55.836 55.836 54.870 0.966 RESID 58 (L): CB 42.340 42.340 40.529 1.811 RESID 58 (L): H 7.528 7.528 7.517 0.011 RESID 59 (H): N 118.359 118.359 117.884 0.475 RESID 59 (H): HA 4.417 4.417 4.110 0.307 RESID 59 (H): C 175.499 175.499 175.030 0.469 RESID 59 (H): CA 56.604 56.604 57.603 -0.999 RESID 59 (H): CB 30.480 30.480 29.507 0.973 RESID 59 (H): H 7.875 7.875 7.806 0.069 RESID 60 (M): N 120.255 120.255 120.414 -0.159 RESID 60 (M): HA 4.365 4.365 4.433 -0.068 RESID 60 (M): CA 55.643 55.643 53.928 1.715 RESID 60 (M): CB 32.684 32.684 33.869 -1.185 RESID 60 (M): H 7.884 7.884 7.114 0.770 RESID 62 (K): HA 4.301 4.301 4.445 -0.144 RESID 62 (K): C 176.168 176.168 176.203 -0.035 RESID 62 (K): CA 56.312 56.312 56.023 0.290 RESID 62 (K): CB 32.975 32.975 33.087 -0.112 RESID 63 (D): N 121.259 121.259 124.101 -2.842 RESID 63 (D): HA 4.540 4.540 4.620 -0.080 RESID 63 (D): C 175.024 175.024 176.858 -1.834 RESID 63 (D): CA 54.569 54.569 55.389 -0.820 RESID 63 (D): CB 41.120 41.120 41.648 -0.528 RESID 63 (D): H 8.263 8.263 8.707 -0.444 N HA C CA CB H RESID 4 (G): ----- ----- -0.308 0.748 ----- ----- RESID 5 (D): -3.090 -0.132 0.854 0.735 1.045 -0.426 RESID 6 (L): -1.039 -0.230 0.427 1.468 0.704 0.580 RESID 7 (Y): -0.044 0.265 -1.465 -1.019 -0.059 -0.004 RESID 8 (E): 4.685 0.115 0.870 -0.661 0.328 0.589 RESID 9 (V): 3.060 -1.253 0.385 2.331 -0.162 0.174 RESID 10 (E): -1.420 -0.108 -1.092 -1.120 0.281 0.405 RESID 11 (R): -0.850 -0.656 -2.207 -0.568 -0.114 -0.289 RESID 12 (I): 0.593 -0.176 -1.057 -1.416 0.070 -0.183 RESID 13 (V): -4.777 0.096 -0.933 -2.914 0.842 0.183 RESID 14 (D): 2.150 -0.328 -0.052 -0.729 0.464 -0.632 RESID 15 (K): 0.279 1.202 -1.341 0.830 3.434 1.091 RESID 16 (R): 3.121 0.380 -1.193 -0.124 0.128 0.907 RESID 17 (K): 3.386 -0.607 0.867 0.478 -1.133 0.232 RESID 18 (N): 0.092 -0.091 ----- -2.730 -1.036 0.343 RESID 19 (K): ----- -0.050 0.513 -0.111 -0.252 ----- RESID 20 (K): -1.582 -0.018 0.780 -0.090 -0.294 -0.530 RESID 21 (G): -1.292 ----- -0.047 -0.057 ----- 0.189 RESID 22 (K): 1.076 -0.031 -1.158 -1.725 0.116 -0.322 RESID 23 (W): -1.984 0.248 0.080 -0.791 1.711 -0.245 RESID 24 (E): -1.624 -0.387 -0.879 -0.484 -0.734 0.874 RESID 25 (Y): -1.676 0.343 -1.347 0.242 -0.089 -0.244 RESID 26 (L): 2.335 -1.300 -1.717 -1.686 -2.753 -0.469 RESID 27 (I): 4.263 -1.049 -1.111 0.588 -2.400 -0.397 RESID 28 (R): 1.878 -0.442 -0.356 -2.560 -3.809 -1.228 RESID 29 (W): 9.056 -0.409 2.344 1.545 0.163 0.292 RESID 30 (K): -2.022 0.208 1.289 1.622 0.329 0.921 RESID 31 (G): 0.560 ----- -0.843 -0.331 ----- 0.194 RESID 32 (Y): -1.812 -0.037 -1.593 -1.520 0.049 1.049 RESID 33 (G): 0.371 ----- ----- -1.462 ----- 0.201 RESID 34 (S): ----- -0.072 -0.051 -1.290 0.137 ----- RESID 35 (T): -1.764 -0.115 -0.186 -0.601 -0.381 -0.368 RESID 36 (E): -0.671 0.036 -1.331 -1.363 -0.495 0.222 RESID 37 (D): 0.530 0.583 1.773 -0.086 -0.242 -0.630 RESID 38 (T): -3.774 0.223 0.665 -0.404 1.134 -0.900 RESID 39 (W): 1.576 -0.574 2.031 1.721 -1.659 0.728 RESID 40 (E): 1.632 0.233 ----- -0.806 -0.227 0.773 RESID 41 (P): ----- -0.176 0.049 -0.859 0.062 ----- RESID 42 (E): -5.386 -0.012 -0.460 0.170 0.478 -0.188 RESID 43 (H): -0.519 0.079 1.156 0.768 -0.123 -0.715 RESID 44 (H): 2.277 0.176 0.199 -0.054 -2.310 0.129 RESID 45 (L): 0.161 0.462 1.330 -3.221 -0.584 0.041 RESID 46 (L): 6.901 -0.307 ----- 3.383 -2.245 0.195 RESID 47 (H): ----- 0.334 0.979 -1.301 -1.226 ----- RESID 48 (C): -1.895 0.287 -0.656 -1.035 -1.315 -0.254 RESID 49 (E): -4.142 -0.291 0.159 2.004 -0.054 -0.580 RESID 50 (E): 0.391 0.031 0.476 0.577 -0.054 0.403 RESID 51 (F): -0.583 0.060 1.201 -1.638 -0.337 -0.190 RESID 52 (I): 4.475 -0.475 -0.443 0.817 0.916 0.072 RESID 53 (D): -0.057 -0.038 0.814 -0.610 -0.969 0.092 RESID 54 (E): 0.177 -0.155 0.052 0.494 1.065 -0.029 RESID 55 (F): -1.440 -0.136 0.679 0.756 -0.279 -0.200 RESID 56 (N): -0.144 0.252 -0.479 -0.985 -0.558 0.411 RESID 57 (G): -0.584 ----- -1.144 -0.838 ----- 0.061 RESID 58 (L): 2.891 -0.641 0.161 0.966 1.811 0.011 RESID 59 (H): 0.475 0.307 0.469 -0.999 0.973 0.069 RESID 60 (M): -0.159 -0.068 ----- 1.715 -1.185 0.770 RESID 62 (K): ----- -0.144 -0.035 0.290 -0.112 ----- RESID 63 (D): -2.842 -0.080 -1.834 -0.820 -0.528 -0.444 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 53 Average Difference: -0.212 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 65 Average Difference: 0.045 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 54 Average Difference: 0.087 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 60 Average Difference: 0.244 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 55 Average Difference: 0.194 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 53 Average Difference: -0.052 +/- 0.513 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.649 -0.392 RESID 2 (A): CA 52.527 52.527 51.961 0.566 RESID 2 (A): CB 19.363 19.363 20.006 -0.643 RESID 4 (G): C 173.756 173.756 173.667 0.089 RESID 4 (G): CA 45.291 45.291 44.569 0.722 RESID 5 (D): N 120.203 120.203 119.294 0.909 RESID 5 (D): HA 4.451 4.451 4.683 -0.232 RESID 5 (D): C 175.671 175.671 177.252 -1.581 RESID 5 (D): CA 54.422 54.422 54.907 -0.485 RESID 5 (D): CB 41.179 41.179 41.306 -0.127 RESID 5 (D): H 8.028 8.028 8.280 -0.252 RESID 6 (L): N 121.200 121.200 121.949 -0.749 RESID 6 (L): HA 4.135 4.135 4.808 -0.673 RESID 6 (L): C 176.638 176.638 177.039 -0.401 RESID 6 (L): CA 55.097 55.097 54.363 0.734 RESID 6 (L): CB 42.364 42.364 40.501 1.863 RESID 6 (L): H 7.873 7.873 7.940 -0.067 RESID 7 (Y): N 121.938 121.938 121.918 0.020 RESID 7 (Y): HA 4.631 4.631 4.255 0.376 RESID 7 (Y): C 175.047 175.047 176.373 -1.326 RESID 7 (Y): CA 57.261 57.261 61.416 -4.155 RESID 7 (Y): CB 38.921 38.921 39.331 -0.410 RESID 7 (Y): H 8.011 8.011 7.951 0.060 RESID 8 (E): N 122.393 122.393 115.560 6.833 RESID 8 (E): HA 4.769 4.769 4.580 0.189 RESID 8 (E): C 175.583 175.583 174.802 0.781 RESID 8 (E): CA 54.988 54.988 55.965 -0.977 RESID 8 (E): CB 32.551 32.551 30.882 1.669 RESID 8 (E): H 9.047 9.047 8.778 0.269 RESID 9 (V): N 126.546 126.546 122.706 3.840 RESID 9 (V): HA 3.092 3.092 3.610 -0.518 RESID 9 (V): C 175.170 175.170 175.474 -0.304 RESID 9 (V): CA 64.309 64.309 60.722 3.587 RESID 9 (V): CB 32.983 32.983 31.875 1.108 RESID 9 (V): H 8.677 8.677 8.053 0.624 RESID 10 (E): N 126.674 126.674 128.377 -1.703 RESID 10 (E): HA 4.234 4.234 4.316 -0.082 RESID 10 (E): C 175.505 175.505 176.514 -1.009 RESID 10 (E): CA 57.459 57.459 58.382 -0.923 RESID 10 (E): CB 31.296 31.296 31.134 0.162 RESID 10 (E): H 9.120 9.120 8.608 0.512 RESID 11 (R): N 111.321 111.321 112.388 -1.067 RESID 11 (R): HA 4.115 4.115 4.783 -0.668 RESID 11 (R): C 172.330 172.330 174.093 -1.763 RESID 11 (R): CA 54.723 54.723 55.161 -0.438 RESID 11 (R): CB 32.309 32.309 31.790 0.519 RESID 11 (R): H 7.476 7.476 7.671 -0.195 RESID 12 (I): N 120.610 120.610 119.991 0.619 RESID 12 (I): HA 4.085 4.085 4.090 -0.005 RESID 12 (I): C 175.353 175.353 176.365 -1.012 RESID 12 (I): CA 60.515 60.515 62.001 -1.486 RESID 12 (I): CB 38.338 38.338 38.025 0.313 RESID 12 (I): H 8.295 8.295 8.622 -0.327 RESID 13 (V): N 122.026 122.026 128.151 -6.125 RESID 13 (V): HA 4.047 4.047 3.936 0.111 RESID 13 (V): C 175.311 175.311 176.036 -0.725 RESID 13 (V): CA 62.460 62.460 65.164 -2.704 RESID 13 (V): CB 33.344 33.344 32.659 0.685 RESID 13 (V): H 8.939 8.939 8.818 0.121 RESID 14 (D): N 117.407 117.407 114.006 3.401 RESID 14 (D): HA 4.776 4.776 5.002 -0.226 RESID 14 (D): C 173.374 173.374 173.574 -0.200 RESID 14 (D): CA 53.034 53.034 53.668 -0.634 RESID 14 (D): CB 43.749 43.749 43.263 0.486 RESID 14 (D): H 7.236 7.236 7.912 -0.676 RESID 15 (K): N 118.628 118.628 118.617 0.011 RESID 15 (K): HA 5.517 5.517 4.384 1.133 RESID 15 (K): C 173.885 173.885 174.920 -1.035 RESID 15 (K): CA 55.716 55.716 54.818 0.898 RESID 15 (K): CB 37.575 37.575 34.619 2.956 RESID 15 (K): H 9.430 9.430 8.182 1.248 RESID 16 (R): N 120.175 120.175 115.271 4.904 RESID 16 (R): HA 4.872 4.872 4.432 0.440 RESID 16 (R): C 172.365 172.365 173.404 -1.039 RESID 16 (R): CA 54.680 54.680 55.074 -0.394 RESID 16 (R): CB 32.460 32.460 31.988 0.472 RESID 16 (R): H 9.326 9.326 8.775 0.551 RESID 17 (K): N 122.374 122.374 120.392 1.982 RESID 17 (K): HA 4.306 4.306 4.805 -0.499 RESID 17 (K): C 176.978 176.978 176.013 0.965 RESID 17 (K): CA 54.557 54.557 54.386 0.171 RESID 17 (K): CB 33.310 33.310 34.136 -0.826 RESID 17 (K): H 8.480 8.480 8.243 0.237 RESID 18 (N): N 123.092 123.092 119.733 3.359 RESID 18 (N): HA 4.482 4.482 4.942 -0.460 RESID 18 (N): CA 50.611 50.611 51.776 -1.165 RESID 18 (N): CB 39.055 39.055 41.197 -2.142 RESID 18 (N): H 8.736 8.736 8.591 0.145 RESID 19 (K): HA 3.939 3.939 4.093 -0.154 RESID 19 (K): C 177.548 177.548 177.698 -0.150 RESID 19 (K): CA 58.543 58.543 58.702 -0.159 RESID 19 (K): CB 31.933 31.933 32.007 -0.074 RESID 20 (K): N 117.362 117.362 117.577 -0.215 RESID 20 (K): HA 4.262 4.262 4.378 -0.116 RESID 20 (K): C 176.514 176.514 176.642 -0.128 RESID 20 (K): CA 55.489 55.489 55.178 0.311 RESID 20 (K): CB 32.105 32.105 32.095 0.010 RESID 20 (K): H 7.491 7.491 8.137 -0.646 RESID 21 (G): N 107.275 107.275 109.009 -1.734 RESID 21 (G): C 173.503 173.503 174.188 -0.685 RESID 21 (G): CA 45.413 45.413 45.958 -0.545 RESID 21 (G): H 7.966 7.966 7.609 0.357 RESID 22 (K): N 119.753 119.753 118.236 1.517 RESID 22 (K): HA 4.380 4.380 4.526 -0.146 RESID 22 (K): C 175.319 175.319 176.361 -1.042 RESID 22 (K): CA 53.197 53.197 54.792 -1.595 RESID 22 (K): CB 33.531 33.531 33.473 0.058 RESID 22 (K): H 7.457 7.457 7.636 -0.179 RESID 23 (W): N 120.227 120.227 121.507 -1.280 RESID 23 (W): HA 4.837 4.837 4.901 -0.064 RESID 23 (W): C 176.246 176.246 176.470 -0.224 RESID 23 (W): CA 57.338 57.338 57.014 0.324 RESID 23 (W): CB 31.142 31.142 28.928 2.214 RESID 23 (W): H 8.564 8.564 9.042 -0.478 RESID 24 (E): N 120.044 120.044 122.180 -2.136 RESID 24 (E): HA 4.921 4.921 5.293 -0.372 RESID 24 (E): C 174.505 174.505 175.509 -1.004 RESID 24 (E): CA 54.223 54.223 54.984 -0.761 RESID 24 (E): CB 33.711 33.711 33.944 -0.233 RESID 24 (E): H 9.257 9.257 8.746 0.511 RESID 25 (Y): N 118.993 118.993 120.351 -1.358 RESID 25 (Y): HA 5.017 5.017 4.693 0.324 RESID 25 (Y): C 173.068 173.068 174.681 -1.613 RESID 25 (Y): CA 57.173 57.173 57.103 0.070 RESID 25 (Y): CB 41.873 41.873 41.027 0.846 RESID 25 (Y): H 9.119 9.119 9.294 -0.175 RESID 26 (L): N 128.028 128.028 125.917 2.111 RESID 26 (L): HA 3.632 3.632 4.634 -1.002 RESID 26 (L): C 173.813 173.813 175.286 -1.473 RESID 26 (L): CA 53.371 53.371 55.117 -1.746 RESID 26 (L): CB 39.946 39.946 42.138 -2.192 RESID 26 (L): H 7.788 7.788 8.266 -0.478 RESID 27 (I): N 130.050 130.050 127.675 2.375 RESID 27 (I): HA 3.604 3.604 4.447 -0.843 RESID 27 (I): C 173.398 173.398 174.772 -1.374 RESID 27 (I): CA 58.760 58.760 58.651 0.109 RESID 27 (I): CB 38.186 38.186 39.139 -0.953 RESID 27 (I): H 8.752 8.752 9.143 -0.391 RESID 28 (R): N 123.071 123.071 122.056 1.015 RESID 28 (R): HA 4.474 4.474 4.991 -0.517 RESID 28 (R): C 174.476 174.476 174.633 -0.157 RESID 28 (R): CA 52.104 52.104 54.553 -2.449 RESID 28 (R): CB 29.007 29.007 32.330 -3.323 RESID 28 (R): H 7.453 7.453 8.432 -0.979 RESID 29 (W): N 132.787 132.787 122.544 10.243 RESID 29 (W): HA 4.731 4.731 5.129 -0.398 RESID 29 (W): C 176.623 176.623 176.047 0.576 RESID 29 (W): CA 55.653 55.653 55.504 0.149 RESID 29 (W): CB 31.065 31.065 31.808 -0.743 RESID 29 (W): H 9.197 9.197 8.710 0.487 RESID 30 (K): N 122.843 122.843 124.392 -1.549 RESID 30 (K): HA 4.212 4.212 4.189 0.023 RESID 30 (K): C 177.688 177.688 177.334 0.354 RESID 30 (K): CA 58.203 58.203 57.794 0.409 RESID 30 (K): CB 33.152 33.152 32.950 0.202 RESID 30 (K): H 9.134 9.134 8.454 0.680 RESID 31 (G): N 113.057 113.057 111.721 1.336 RESID 31 (G): C 173.562 173.562 174.143 -0.581 RESID 31 (G): CA 44.973 44.973 44.825 0.148 RESID 31 (G): H 8.646 8.646 8.675 -0.029 RESID 32 (Y): N 119.993 119.993 120.597 -0.604 RESID 32 (Y): HA 4.620 4.620 4.812 -0.192 RESID 32 (Y): C 175.254 175.254 175.498 -0.244 RESID 32 (Y): CA 57.742 57.742 56.545 1.196 RESID 32 (Y): CB 40.377 40.377 40.120 0.257 RESID 32 (Y): H 8.119 8.119 7.620 0.499 RESID 33 (G): N 106.930 106.930 107.824 -0.894 RESID 33 (G): CA 44.052 44.052 44.767 -0.715 RESID 33 (G): H 8.510 8.510 8.421 0.089 RESID 34 (S): HA 4.437 4.437 4.280 0.157 RESID 34 (S): C 176.594 176.594 177.054 -0.460 RESID 34 (S): CA 60.033 60.033 61.315 -1.282 RESID 34 (S): CB 63.310 63.310 62.831 0.479 RESID 35 (T): N 113.722 113.722 116.824 -3.102 RESID 35 (T): HA 4.117 4.117 4.110 0.007 RESID 35 (T): C 175.474 175.474 175.457 0.017 RESID 35 (T): CA 63.751 63.751 63.826 -0.075 RESID 35 (T): CB 68.542 68.542 68.358 0.184 RESID 35 (T): H 7.788 7.788 8.231 -0.443 RESID 36 (E): N 120.073 120.073 119.412 0.661 RESID 36 (E): HA 4.386 4.386 4.064 0.322 RESID 36 (E): C 175.013 175.013 176.649 -1.636 RESID 36 (E): CA 55.865 55.865 57.911 -2.046 RESID 36 (E): CB 29.794 29.794 29.637 0.157 RESID 36 (E): H 7.825 7.825 7.871 -0.046 RESID 37 (D): N 121.647 121.647 123.180 -1.533 RESID 37 (D): HA 5.075 5.075 4.949 0.126 RESID 37 (D): C 178.071 178.071 175.817 2.254 RESID 37 (D): CA 55.606 55.606 55.040 0.566 RESID 37 (D): CB 39.712 39.712 39.315 0.398 RESID 37 (D): H 7.386 7.386 7.678 -0.292 RESID 38 (T): N 111.963 111.963 117.413 -5.450 RESID 38 (T): HA 4.675 4.675 4.138 0.537 RESID 38 (T): C 173.399 173.399 173.116 0.283 RESID 38 (T): CA 59.483 59.483 59.581 -0.098 RESID 38 (T): CB 71.810 71.810 71.028 0.782 RESID 38 (T): H 7.821 7.821 8.533 -0.712 RESID 39 (W): N 123.340 123.340 127.470 -4.130 RESID 39 (W): HA 4.835 4.835 5.330 -0.495 RESID 39 (W): C 177.090 177.090 175.838 1.252 RESID 39 (W): CA 56.443 56.443 54.552 1.891 RESID 39 (W): CB 29.574 29.574 28.406 1.168 RESID 39 (W): H 8.546 8.546 7.568 0.978 RESID 40 (E): N 124.822 124.822 124.382 0.440 RESID 40 (E): HA 5.196 5.196 4.921 0.275 RESID 40 (E): CA 51.859 51.859 52.965 -1.106 RESID 40 (E): CB 31.934 31.934 30.879 1.055 RESID 40 (E): H 9.710 9.710 8.503 1.207 RESID 41 (P): HA 4.783 4.783 4.867 -0.084 RESID 41 (P): C 178.201 178.201 178.250 -0.049 RESID 41 (P): CA 62.030 62.030 63.063 -1.034 RESID 41 (P): CB 32.833 32.833 32.879 -0.046 RESID 42 (E): N 118.959 118.959 125.502 -6.543 RESID 42 (E): HA 3.984 3.984 3.965 0.019 RESID 42 (E): C 177.841 177.841 178.607 -0.766 RESID 42 (E): CA 60.156 60.156 59.772 0.384 RESID 42 (E): CB 30.554 30.554 29.721 0.833 RESID 42 (E): H 8.531 8.531 8.671 -0.140 RESID 43 (H): N 113.679 113.679 115.532 -1.853 RESID 43 (H): HA 4.592 4.592 4.300 0.292 RESID 43 (H): C 176.547 176.547 175.724 0.823 RESID 43 (H): CA 58.187 58.187 58.072 0.115 RESID 43 (H): CB 29.362 29.362 29.722 -0.360 RESID 43 (H): H 7.998 7.998 8.483 -0.485 RESID 44 (H): N 119.428 119.428 114.692 4.736 RESID 44 (H): HA 4.886 4.886 4.688 0.198 RESID 44 (H): C 175.566 175.566 175.069 0.497 RESID 44 (H): CA 55.392 55.392 55.774 -0.382 RESID 44 (H): CB 30.049 30.049 30.939 -0.890 RESID 44 (H): H 7.755 7.755 7.579 0.176 RESID 45 (L): N 119.789 119.789 119.026 0.763 RESID 45 (L): HA 4.580 4.580 4.301 0.279 RESID 45 (L): C 176.926 176.926 175.824 1.102 RESID 45 (L): CA 53.930 53.930 57.299 -3.369 RESID 45 (L): CB 42.010 42.010 42.964 -0.954 RESID 45 (L): H 7.601 7.601 7.410 0.191 RESID 46 (L): N 121.462 121.462 113.784 7.678 RESID 46 (L): HA 4.100 4.100 4.410 -0.310 RESID 46 (L): CA 56.925 56.925 54.333 2.592 RESID 46 (L): CB 41.703 41.703 44.572 -2.869 RESID 46 (L): H 7.696 7.696 7.429 0.267 RESID 47 (H): HA 4.742 4.742 4.738 0.004 RESID 47 (H): C 175.940 175.940 175.149 0.791 RESID 47 (H): CA 56.483 56.483 56.056 0.428 RESID 47 (H): CB 29.209 29.209 30.325 -1.116 RESID 48 (C): N 118.214 118.214 120.875 -2.661 RESID 48 (C): HA 4.902 4.902 4.623 0.279 RESID 48 (C): C 174.988 174.988 175.475 -0.487 RESID 48 (C): CA 57.439 57.439 58.939 -1.500 RESID 48 (C): CB 28.038 28.038 27.504 0.534 RESID 48 (C): H 7.823 7.823 8.273 -0.450 RESID 49 (E): N 122.478 122.478 126.025 -3.547 RESID 49 (E): HA 3.718 3.718 4.048 -0.330 RESID 49 (E): C 177.607 177.607 177.161 0.446 RESID 49 (E): CA 60.496 60.496 58.732 1.764 RESID 49 (E): CB 29.391 29.391 29.867 -0.476 RESID 49 (E): H 8.524 8.524 9.018 -0.494 RESID 50 (E): N 118.424 118.424 118.293 0.131 RESID 50 (E): HA 4.035 4.035 4.013 0.022 RESID 50 (E): C 178.942 178.942 178.507 0.435 RESID 50 (E): CA 59.341 59.341 58.898 0.443 RESID 50 (E): CB 28.492 28.492 28.619 -0.127 RESID 50 (E): H 9.192 9.192 8.822 0.370 RESID 51 (F): N 117.631 117.631 117.962 -0.331 RESID 51 (F): HA 4.345 4.345 4.499 -0.154 RESID 51 (F): C 179.013 179.013 178.054 0.959 RESID 51 (F): CA 59.916 59.916 61.146 -1.230 RESID 51 (F): CB 38.425 38.425 38.914 -0.490 RESID 51 (F): H 7.350 7.350 7.620 -0.270 RESID 52 (I): N 123.512 123.512 119.321 4.191 RESID 52 (I): HA 3.260 3.260 3.776 -0.516 RESID 52 (I): C 177.036 177.036 177.683 -0.647 RESID 52 (I): CA 65.356 65.356 64.651 0.705 RESID 52 (I): CB 38.172 38.172 37.487 0.685 RESID 52 (I): H 7.625 7.625 7.875 -0.250 RESID 53 (D): N 120.257 120.257 120.339 -0.082 RESID 53 (D): HA 4.302 4.302 4.345 -0.043 RESID 53 (D): C 179.243 179.243 178.117 1.126 RESID 53 (D): CA 57.343 57.343 57.920 -0.577 RESID 53 (D): CB 40.085 40.085 41.090 -1.006 RESID 53 (D): H 8.144 8.144 8.111 0.033 RESID 54 (E): N 119.707 119.707 119.353 0.354 RESID 54 (E): HA 3.944 3.944 4.031 -0.087 RESID 54 (E): C 178.652 178.652 178.660 -0.008 RESID 54 (E): CA 59.071 59.071 58.610 0.461 RESID 54 (E): CB 29.765 29.765 29.193 0.572 RESID 54 (E): H 7.875 7.875 7.995 -0.120 RESID 55 (F): N 120.573 120.573 122.244 -1.671 RESID 55 (F): HA 4.138 4.138 4.232 -0.094 RESID 55 (F): C 177.460 177.460 176.855 0.605 RESID 55 (F): CA 61.425 61.425 60.616 0.809 RESID 55 (F): CB 39.347 39.347 39.326 0.021 RESID 55 (F): H 7.784 7.784 8.126 -0.342 RESID 56 (N): N 117.284 117.284 117.749 -0.465 RESID 56 (N): HA 4.349 4.349 4.032 0.317 RESID 56 (N): C 177.227 177.227 177.263 -0.036 RESID 56 (N): CA 54.592 54.592 56.287 -1.695 RESID 56 (N): CB 37.947 37.947 38.603 -0.656 RESID 56 (N): H 8.563 8.563 7.939 0.624 RESID 57 (G): N 107.640 107.640 107.335 0.305 RESID 57 (G): C 174.906 174.906 175.474 -0.568 RESID 57 (G): CA 46.079 46.079 47.019 -0.940 RESID 57 (G): H 7.890 7.890 7.751 0.139 RESID 58 (L): N 120.735 120.735 116.214 4.521 RESID 58 (L): HA 4.110 4.110 4.481 -0.371 RESID 58 (L): C 177.607 177.607 177.759 -0.152 RESID 58 (L): CA 55.836 55.836 56.598 -0.762 RESID 58 (L): CB 42.340 42.340 41.700 0.640 RESID 58 (L): H 7.528 7.528 7.594 -0.066 RESID 59 (H): N 118.359 118.359 117.442 0.917 RESID 59 (H): HA 4.417 4.417 4.430 -0.013 RESID 59 (H): C 175.499 175.499 175.882 -0.383 RESID 59 (H): CA 56.604 56.604 58.280 -1.676 RESID 59 (H): CB 30.480 30.480 30.958 -0.478 RESID 59 (H): H 7.875 7.875 8.260 -0.385 RESID 60 (M): N 120.255 120.255 118.543 1.712 RESID 60 (M): HA 4.365 4.365 4.493 -0.128 RESID 60 (M): CA 55.643 55.643 56.785 -1.142 RESID 60 (M): CB 32.684 32.684 34.609 -1.925 RESID 60 (M): H 7.884 7.884 7.702 0.182 RESID 62 (K): HA 4.301 4.301 4.639 -0.338 RESID 62 (K): C 176.168 176.168 175.275 0.893 RESID 62 (K): CA 56.312 56.312 55.643 0.669 RESID 62 (K): CB 32.975 32.975 33.856 -0.881 RESID 63 (D): N 121.259 121.259 120.088 1.171 RESID 63 (D): HA 4.540 4.540 4.681 -0.141 RESID 63 (D): C 175.024 175.024 176.178 -1.154 RESID 63 (D): CA 54.569 54.569 53.961 0.608 RESID 63 (D): CB 41.120 41.120 41.062 0.058 RESID 63 (D): H 8.263 8.263 8.499 -0.236 N HA C CA CB H RESID 4 (G): ----- ----- 0.089 0.722 ----- ----- RESID 5 (D): 0.909 -0.232 -1.581 -0.485 -0.127 -0.252 RESID 6 (L): -0.749 -0.673 -0.401 0.734 1.863 -0.067 RESID 7 (Y): 0.020 0.376 -1.326 -4.155 -0.410 0.060 RESID 8 (E): 6.833 0.189 0.781 -0.977 1.669 0.269 RESID 9 (V): 3.840 -0.518 -0.304 3.587 1.108 0.624 RESID 10 (E): -1.703 -0.082 -1.009 -0.923 0.162 0.512 RESID 11 (R): -1.067 -0.668 -1.763 -0.438 0.519 -0.195 RESID 12 (I): 0.619 -0.005 -1.012 -1.486 0.313 -0.327 RESID 13 (V): -6.125 0.111 -0.725 -2.704 0.685 0.121 RESID 14 (D): 3.401 -0.226 -0.200 -0.634 0.486 -0.676 RESID 15 (K): 0.011 1.133 -1.035 0.898 2.956 1.248 RESID 16 (R): 4.904 0.440 -1.039 -0.394 0.472 0.551 RESID 17 (K): 1.982 -0.499 0.965 0.171 -0.826 0.237 RESID 18 (N): 3.359 -0.460 ----- -1.165 -2.142 0.145 RESID 19 (K): ----- -0.154 -0.150 -0.159 -0.074 ----- RESID 20 (K): -0.215 -0.116 -0.128 0.311 0.010 -0.646 RESID 21 (G): -1.734 ----- -0.685 -0.545 ----- 0.357 RESID 22 (K): 1.517 -0.146 -1.042 -1.595 0.058 -0.179 RESID 23 (W): -1.280 -0.064 -0.224 0.324 2.214 -0.478 RESID 24 (E): -2.136 -0.372 -1.004 -0.761 -0.233 0.511 RESID 25 (Y): -1.358 0.324 -1.613 0.070 0.846 -0.175 RESID 26 (L): 2.111 -1.002 -1.473 -1.746 -2.192 -0.478 RESID 27 (I): 2.375 -0.843 -1.374 0.109 -0.953 -0.391 RESID 28 (R): 1.015 -0.517 -0.157 -2.449 -3.323 -0.979 RESID 29 (W): 10.243 -0.398 0.576 0.149 -0.743 0.487 RESID 30 (K): -1.549 0.023 0.354 0.409 0.202 0.680 RESID 31 (G): 1.336 ----- -0.581 0.148 ----- -0.029 RESID 32 (Y): -0.604 -0.192 -0.244 1.196 0.257 0.499 RESID 33 (G): -0.894 ----- ----- -0.715 ----- 0.089 RESID 34 (S): ----- 0.157 -0.460 -1.282 0.479 ----- RESID 35 (T): -3.102 0.007 0.017 -0.075 0.184 -0.443 RESID 36 (E): 0.661 0.322 -1.636 -2.046 0.157 -0.046 RESID 37 (D): -1.533 0.126 2.254 0.566 0.398 -0.292 RESID 38 (T): -5.450 0.537 0.283 -0.098 0.782 -0.712 RESID 39 (W): -4.130 -0.495 1.252 1.891 1.168 0.978 RESID 40 (E): 0.440 0.275 ----- -1.106 1.055 1.207 RESID 41 (P): ----- -0.084 -0.049 -1.034 -0.046 ----- RESID 42 (E): -6.543 0.019 -0.766 0.384 0.833 -0.140 RESID 43 (H): -1.853 0.292 0.823 0.115 -0.360 -0.485 RESID 44 (H): 4.736 0.198 0.497 -0.382 -0.890 0.176 RESID 45 (L): 0.763 0.279 1.102 -3.369 -0.954 0.191 RESID 46 (L): 7.678 -0.310 ----- 2.592 -2.869 0.267 RESID 47 (H): ----- 0.004 0.791 0.428 -1.116 ----- RESID 48 (C): -2.661 0.279 -0.487 -1.500 0.534 -0.450 RESID 49 (E): -3.547 -0.330 0.446 1.764 -0.476 -0.494 RESID 50 (E): 0.131 0.022 0.435 0.443 -0.127 0.370 RESID 51 (F): -0.331 -0.154 0.959 -1.230 -0.490 -0.270 RESID 52 (I): 4.191 -0.516 -0.647 0.705 0.685 -0.250 RESID 53 (D): -0.082 -0.043 1.126 -0.577 -1.006 0.033 RESID 54 (E): 0.354 -0.087 -0.008 0.461 0.572 -0.120 RESID 55 (F): -1.671 -0.094 0.605 0.809 0.021 -0.342 RESID 56 (N): -0.465 0.317 -0.036 -1.695 -0.656 0.624 RESID 57 (G): 0.305 ----- -0.568 -0.940 ----- 0.139 RESID 58 (L): 4.521 -0.371 -0.152 -0.762 0.640 -0.066 RESID 59 (H): 0.917 -0.013 -0.383 -1.676 -0.478 -0.385 RESID 60 (M): 1.712 -0.128 ----- -1.142 -1.925 0.182 RESID 62 (K): ----- -0.338 0.893 0.669 -0.881 ----- RESID 63 (D): 1.171 -0.141 -1.154 0.608 0.058 -0.236 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 53 Average Difference: -0.401 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 65 Average Difference: 0.086 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 54 Average Difference: 0.207 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 60 Average Difference: 0.324 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 55 Average Difference: 0.046 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 53 Average Difference: -0.018 +/- 0.477 ppm