For BMRB entry 25694: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 5.086 -0.585 RESID 0 (M): C 176.102 176.102 174.950 1.152 RESID 0 (M): CA 55.781 55.781 54.472 1.309 RESID 0 (M): CB 33.455 33.455 36.022 -2.567 RESID 1 (K): N 124.708 124.708 122.005 2.703 RESID 1 (K): HA 4.638 4.638 4.751 -0.113 RESID 1 (K): CA 54.486 54.486 54.660 -0.173 RESID 1 (K): CB 32.808 32.808 33.935 -1.127 RESID 1 (K): H 8.503 8.503 8.249 0.254 RESID 2 (P): HA 4.484 4.484 4.458 0.026 RESID 2 (P): C 177.031 177.031 177.777 -0.746 RESID 2 (P): CA 63.200 63.200 62.578 0.622 RESID 2 (P): CB 32.161 32.161 32.374 -0.214 RESID 3 (V): N 120.641 120.641 123.738 -3.097 RESID 3 (V): HA 4.119 4.119 3.802 0.317 RESID 3 (V): C 176.393 176.393 176.516 -0.123 RESID 3 (V): CA 62.495 62.495 64.590 -2.095 RESID 3 (V): CB 33.100 33.100 31.654 1.446 RESID 3 (V): H 8.290 8.290 8.678 -0.388 RESID 4 (S): N 119.097 119.097 110.842 8.255 RESID 4 (S): HA 4.470 4.470 4.171 0.299 RESID 4 (S): C 174.617 174.617 174.958 -0.341 RESID 4 (S): CA 58.369 58.369 58.707 -0.338 RESID 4 (S): CB 64.187 64.187 63.412 0.775 RESID 4 (S): H 8.349 8.349 7.874 0.475 RESID 5 (L): N 124.723 124.723 117.315 7.408 RESID 5 (L): HA 4.380 4.380 4.211 0.169 RESID 5 (L): C 177.355 177.355 175.646 1.709 RESID 5 (L): CA 55.388 55.388 56.136 -0.748 RESID 5 (L): CB 42.515 42.515 41.920 0.595 RESID 5 (L): H 8.339 8.339 8.591 -0.252 RESID 6 (S): N 115.926 115.926 116.148 -0.222 RESID 6 (S): HA 4.414 4.414 4.498 -0.084 RESID 6 (S): C 174.235 174.235 173.756 0.479 RESID 6 (S): CA 58.369 58.369 59.272 -0.903 RESID 6 (S): CB 64.187 64.187 62.694 1.493 RESID 6 (S): H 8.199 8.199 7.851 0.348 RESID 7 (Y): N 122.124 122.124 124.561 -2.437 RESID 7 (Y): HA 4.576 4.576 4.819 -0.243 RESID 7 (Y): C 175.530 175.530 174.369 1.161 RESID 7 (Y): CA 58.008 58.008 57.781 0.227 RESID 7 (Y): CB 38.969 38.969 38.716 0.253 RESID 7 (Y): H 8.049 8.049 7.849 0.200 RESID 8 (R): N 121.947 121.947 119.973 1.974 RESID 8 (R): HA 4.326 4.326 4.166 0.160 RESID 8 (R): C 175.845 175.845 174.997 0.848 RESID 8 (R): CA 56.104 56.104 55.482 0.622 RESID 8 (R): CB 31.100 31.100 30.805 0.295 RESID 8 (R): H 8.177 8.177 8.167 0.010 RESID 9 (C): N 120.943 120.943 119.691 1.252 RESID 9 (C): HA 4.954 4.954 4.816 0.138 RESID 9 (C): CA 53.127 53.127 56.215 -3.087 RESID 9 (C): CB 40.218 40.218 28.834 11.384 RESID 9 (C): H 8.173 8.173 8.151 0.022 RESID 10 (P): HA 4.352 4.352 4.489 -0.137 RESID 10 (P): C 177.347 177.347 175.731 1.616 RESID 10 (P): CA 64.859 64.859 64.165 0.694 RESID 10 (P): CB 32.508 32.508 32.221 0.287 RESID 11 (C): N 114.096 114.096 113.529 0.567 RESID 11 (C): HA 4.725 4.725 4.780 -0.055 RESID 11 (C): CA 53.429 53.429 56.839 -3.410 RESID 11 (C): CB 39.279 39.279 29.544 9.735 RESID 11 (C): H 8.232 8.232 7.615 0.617 RESID 12 (R): HA 4.069 4.069 4.109 -0.040 RESID 12 (R): C 175.106 175.106 174.883 0.223 RESID 12 (R): CA 57.000 57.000 56.617 0.383 RESID 12 (R): CB 31.500 31.500 30.254 1.246 RESID 13 (F): N 116.259 116.259 119.051 -2.792 RESID 13 (F): HA 4.630 4.630 4.384 0.246 RESID 13 (F): C 174.227 174.227 174.046 0.181 RESID 13 (F): CA 55.971 55.971 56.433 -0.462 RESID 13 (F): CB 41.059 41.059 41.182 -0.124 RESID 13 (F): H 7.572 7.572 7.206 0.366 RESID 14 (F): N 119.623 119.623 119.625 -0.002 RESID 14 (F): HA 4.936 4.936 4.785 0.151 RESID 14 (F): C 175.496 175.496 174.859 0.637 RESID 14 (F): CA 56.147 56.147 56.535 -0.388 RESID 14 (F): CB 41.544 41.544 42.441 -0.897 RESID 14 (F): H 8.450 8.450 8.467 -0.017 RESID 15 (E): N 122.147 122.147 122.820 -0.673 RESID 15 (E): HA 4.635 4.635 4.625 0.010 RESID 15 (E): C 176.990 176.990 176.862 0.128 RESID 15 (E): CA 55.780 55.780 54.560 1.220 RESID 15 (E): CB 31.109 31.109 30.098 1.011 RESID 15 (E): H 8.956 8.956 9.211 -0.255 RESID 16 (S): N 119.943 119.943 121.229 -1.286 RESID 16 (S): HA 4.598 4.598 4.307 0.291 RESID 16 (S): C 174.385 174.385 174.352 0.033 RESID 16 (S): CA 59.799 59.799 59.566 0.233 RESID 16 (S): CB 64.517 64.517 63.766 0.751 RESID 16 (S): H 8.943 8.943 8.998 -0.055 RESID 17 (H): N 119.124 119.124 115.964 3.160 RESID 17 (H): HA 4.700 4.700 4.802 -0.102 RESID 17 (H): C 174.567 174.567 173.591 0.976 RESID 17 (H): CA 56.751 56.751 53.585 3.166 RESID 17 (H): CB 29.896 29.896 30.066 -0.170 RESID 17 (H): H 8.649 8.649 8.569 0.080 RESID 18 (V): N 121.960 121.960 122.454 -0.494 RESID 18 (V): HA 4.157 4.157 4.289 -0.132 RESID 18 (V): C 175.140 175.140 174.953 0.187 RESID 18 (V): CA 61.928 61.928 61.977 -0.049 RESID 18 (V): CB 33.700 33.700 32.574 1.126 RESID 18 (V): H 7.876 7.876 8.083 -0.207 RESID 19 (A): N 132.226 132.226 129.391 2.835 RESID 19 (A): HA 4.515 4.515 4.741 -0.226 RESID 19 (A): C 178.060 178.060 177.539 0.521 RESID 19 (A): CA 51.500 51.500 50.695 0.805 RESID 19 (A): CB 18.884 18.884 20.370 -1.486 RESID 19 (A): H 8.843 8.843 8.439 0.404 RESID 20 (R): N 125.791 125.791 124.392 1.399 RESID 20 (R): HA 2.837 2.837 3.145 -0.308 RESID 20 (R): C 178.459 178.459 177.658 0.801 RESID 20 (R): CA 58.639 58.639 57.711 0.928 RESID 20 (R): CB 28.925 28.925 28.937 -0.012 RESID 20 (R): H 8.196 8.196 8.400 -0.204 RESID 21 (A): N 117.396 117.396 120.054 -2.658 RESID 21 (A): HA 4.082 4.082 4.056 0.026 RESID 21 (A): C 177.745 177.745 177.768 -0.023 RESID 21 (A): CA 53.809 53.809 54.395 -0.586 RESID 21 (A): CB 18.884 18.884 18.651 0.233 RESID 21 (A): H 8.309 8.309 8.176 0.133 RESID 22 (N): N 113.201 113.201 113.018 0.183 RESID 22 (N): HA 4.974 4.974 4.774 0.200 RESID 22 (N): C 174.999 174.999 174.091 0.908 RESID 22 (N): CA 52.590 52.590 52.914 -0.324 RESID 22 (N): CB 39.900 39.900 39.769 0.132 RESID 22 (N): H 7.796 7.796 8.212 -0.416 RESID 23 (V): N 117.829 117.829 113.666 4.163 RESID 23 (V): HA 4.488 4.488 4.973 -0.485 RESID 23 (V): C 174.393 174.393 175.882 -1.489 RESID 23 (V): CA 62.250 62.250 60.219 2.031 RESID 23 (V): CB 33.700 33.700 35.107 -1.407 RESID 23 (V): H 7.477 7.477 7.219 0.258 RESID 24 (K): N 123.962 123.962 123.812 0.150 RESID 24 (K): HA 4.480 4.480 4.441 0.039 RESID 24 (K): C 175.090 175.090 176.443 -1.353 RESID 24 (K): CA 56.104 56.104 56.791 -0.687 RESID 24 (K): CB 35.396 35.396 33.624 1.772 RESID 24 (K): H 9.276 9.276 8.829 0.447 RESID 25 (H): N 115.921 115.921 119.048 -3.127 RESID 25 (H): HA 4.703 4.703 4.893 -0.190 RESID 25 (H): C 173.364 173.364 172.562 0.802 RESID 25 (H): CA 55.781 55.781 56.352 -0.572 RESID 25 (H): CB 32.161 32.161 32.058 0.103 RESID 25 (H): H 7.964 7.964 7.614 0.350 RESID 26 (L): N 122.215 122.215 125.727 -3.512 RESID 26 (L): HA 4.968 4.968 5.077 -0.109 RESID 26 (L): C 175.720 175.720 175.720 0.000 RESID 26 (L): CA 55.457 55.457 53.464 1.993 RESID 26 (L): CB 45.594 45.594 45.830 -0.236 RESID 26 (L): H 8.076 8.076 8.490 -0.414 RESID 27 (K): N 122.738 122.738 118.626 4.112 RESID 27 (K): HA 4.769 4.769 4.655 0.114 RESID 27 (K): C 173.953 173.953 174.574 -0.621 RESID 27 (K): CA 55.130 55.130 54.866 0.264 RESID 27 (K): CB 36.300 36.300 35.950 0.350 RESID 27 (K): H 9.113 9.113 8.873 0.240 RESID 28 (I): N 122.212 122.212 123.993 -1.781 RESID 28 (I): HA 4.776 4.776 4.801 -0.025 RESID 28 (I): C 175.895 175.895 175.009 0.886 RESID 28 (I): CA 60.200 60.200 59.613 0.587 RESID 28 (I): CB 39.200 39.200 39.117 0.083 RESID 28 (I): H 8.535 8.535 8.641 -0.106 RESID 29 (L): N 128.977 128.977 131.717 -2.740 RESID 29 (L): HA 4.715 4.715 4.587 0.128 RESID 29 (L): C 175.438 175.438 175.230 0.208 RESID 29 (L): CA 54.100 54.100 53.541 0.559 RESID 29 (L): CB 44.132 44.132 40.059 4.073 RESID 29 (L): H 9.137 9.137 8.523 0.614 RESID 30 (N): N 124.331 124.331 120.574 3.757 RESID 30 (N): HA 5.145 5.145 4.947 0.198 RESID 30 (N): C 174.335 174.335 174.978 -0.643 RESID 30 (N): CA 52.413 52.413 51.929 0.484 RESID 30 (N): CB 39.600 39.600 38.311 1.289 RESID 30 (N): H 8.824 8.824 8.271 0.553 RESID 31 (T): N 118.685 118.685 114.089 4.596 RESID 31 (T): HA 4.796 4.796 4.755 0.041 RESID 31 (T): CA 59.600 59.600 58.435 1.165 RESID 31 (T): CB 70.459 70.459 69.450 1.009 RESID 31 (T): H 8.456 8.456 7.932 0.524 RESID 32 (P): HA 4.290 4.290 4.406 -0.116 RESID 32 (P): C 177.197 177.197 177.023 0.174 RESID 32 (P): CA 64.841 64.841 64.366 0.475 RESID 32 (P): CB 32.170 32.170 31.748 0.422 RESID 33 (N): N 112.484 112.484 115.203 -2.719 RESID 33 (N): HA 4.482 4.482 4.636 -0.154 RESID 33 (N): C 174.526 174.526 175.176 -0.650 RESID 33 (N): CA 54.945 54.945 54.470 0.475 RESID 33 (N): CB 38.632 38.632 38.532 0.100 RESID 33 (N): H 8.470 8.470 8.543 -0.073 RESID 34 (C): N 116.720 116.720 116.647 0.073 RESID 34 (C): HA 4.927 4.927 4.597 0.330 RESID 34 (C): C 173.762 173.762 173.896 -0.134 RESID 34 (C): CA 54.810 54.810 58.320 -3.510 RESID 34 (C): CB 44.100 44.100 29.845 14.255 RESID 34 (C): H 7.663 7.663 7.282 0.381 RESID 35 (A): N 125.254 125.254 122.032 3.222 RESID 35 (A): HA 4.297 4.297 4.642 -0.345 RESID 35 (A): C 176.882 176.882 174.963 1.919 RESID 35 (A): CA 52.413 52.413 51.419 0.994 RESID 35 (A): CB 18.968 18.968 21.021 -2.054 RESID 35 (A): H 8.449 8.449 8.290 0.159 RESID 36 (L): N 122.078 122.078 121.424 0.654 RESID 36 (L): HA 4.401 4.401 4.822 -0.421 RESID 36 (L): C 176.442 176.442 175.995 0.447 RESID 36 (L): CA 56.751 56.751 54.851 1.900 RESID 36 (L): CB 42.465 42.465 41.614 0.851 RESID 36 (L): H 8.073 8.073 8.342 -0.269 RESID 37 (Q): N 121.790 121.790 125.707 -3.917 RESID 37 (Q): HA 4.748 4.748 4.725 0.023 RESID 37 (Q): C 173.804 173.804 174.690 -0.886 RESID 37 (Q): CA 54.400 54.400 54.400 -0.000 RESID 37 (Q): CB 32.463 32.463 33.147 -0.684 RESID 37 (Q): H 8.397 8.397 9.225 -0.828 RESID 38 (I): N 123.702 123.702 122.980 0.722 RESID 38 (I): HA 4.745 4.745 4.744 0.001 RESID 38 (I): C 174.808 174.808 175.030 -0.222 RESID 38 (I): CA 60.950 60.950 59.054 1.896 RESID 38 (I): CB 39.600 39.600 37.696 1.904 RESID 38 (I): H 9.213 9.213 8.425 0.788 RESID 39 (V): N 125.930 125.930 128.954 -3.024 RESID 39 (V): HA 5.016 5.016 4.830 0.186 RESID 39 (V): C 174.741 174.741 174.145 0.596 RESID 39 (V): CA 60.950 60.950 60.535 0.415 RESID 39 (V): CB 34.426 34.426 33.758 0.668 RESID 39 (V): H 9.056 9.056 8.621 0.435 RESID 40 (A): N 127.551 127.551 130.142 -2.591 RESID 40 (A): HA 5.332 5.332 5.328 0.004 RESID 40 (A): C 175.948 175.948 175.364 0.584 RESID 40 (A): CA 50.280 50.280 50.359 -0.079 RESID 40 (A): CB 24.063 24.063 23.685 0.378 RESID 40 (A): H 9.335 9.335 9.457 -0.122 RESID 41 (R): N 118.658 118.658 120.789 -2.131 RESID 41 (R): HA 5.219 5.219 5.324 -0.105 RESID 41 (R): C 176.310 176.310 175.873 0.437 RESID 41 (R): CA 54.100 54.100 53.203 0.897 RESID 41 (R): CB 32.428 32.428 31.925 0.503 RESID 41 (R): H 8.511 8.511 8.979 -0.468 RESID 42 (L): N 125.307 125.307 125.706 -0.399 RESID 42 (L): HA 4.926 4.926 4.738 0.188 RESID 42 (L): C 178.475 178.475 177.897 0.578 RESID 42 (L): CA 54.329 54.329 55.648 -1.319 RESID 42 (L): CB 41.497 41.497 42.022 -0.525 RESID 42 (L): H 9.038 9.038 9.024 0.014 RESID 43 (K): N 120.597 120.597 123.220 -2.623 RESID 43 (K): HA 3.833 3.833 3.954 -0.121 RESID 43 (K): C 178.342 178.342 178.959 -0.617 RESID 43 (K): CA 59.340 59.340 60.312 -0.973 RESID 43 (K): CB 33.445 33.445 32.454 0.991 RESID 43 (K): H 8.480 8.480 8.800 -0.320 RESID 44 (N): N 114.812 114.812 117.710 -2.898 RESID 44 (N): HA 4.476 4.476 4.533 -0.057 RESID 44 (N): C 176.032 176.032 176.432 -0.400 RESID 44 (N): CA 55.780 55.780 55.488 0.292 RESID 44 (N): CB 37.507 37.507 37.395 0.112 RESID 44 (N): H 8.725 8.725 8.699 0.026 RESID 45 (N): N 115.093 115.093 117.363 -2.270 RESID 45 (N): HA 4.738 4.738 4.719 0.019 RESID 45 (N): C 175.513 175.513 174.689 0.824 RESID 45 (N): CA 52.769 52.769 52.999 -0.230 RESID 45 (N): CB 39.211 39.211 38.532 0.678 RESID 45 (N): H 7.519 7.519 8.188 -0.669 RESID 46 (N): N 116.121 116.121 113.877 2.244 RESID 46 (N): HA 4.669 4.669 4.550 0.119 RESID 46 (N): C 174.816 174.816 173.854 0.962 RESID 46 (N): CA 54.800 54.800 54.748 0.052 RESID 46 (N): CB 39.279 39.279 37.714 1.565 RESID 46 (N): H 8.033 8.033 8.349 -0.316 RESID 47 (R): N 119.917 119.917 117.981 1.936 RESID 47 (R): HA 4.253 4.253 4.317 -0.064 RESID 47 (R): C 175.845 175.845 175.635 0.210 RESID 47 (R): CA 57.084 57.084 56.601 0.483 RESID 47 (R): CB 31.785 31.785 31.070 0.715 RESID 47 (R): H 7.981 7.981 7.937 0.044 RESID 48 (Q): N 123.497 123.497 124.200 -0.703 RESID 48 (Q): HA 5.242 5.242 5.041 0.201 RESID 48 (Q): C 175.629 175.629 174.754 0.875 RESID 48 (Q): CA 55.780 55.780 55.741 0.039 RESID 48 (Q): CB 31.190 31.190 29.263 1.927 RESID 48 (Q): H 8.737 8.737 8.419 0.318 RESID 49 (V): N 119.819 119.819 125.546 -5.727 RESID 49 (V): HA 4.773 4.773 4.505 0.268 RESID 49 (V): C 174.235 174.235 173.187 1.048 RESID 49 (V): CA 59.266 59.266 59.622 -0.356 RESID 49 (V): CB 36.000 36.000 36.367 -0.367 RESID 49 (V): H 9.150 9.150 9.347 -0.197 RESID 50 (C): N 120.721 120.721 121.917 -1.196 RESID 50 (C): HA 5.653 5.653 5.603 0.050 RESID 50 (C): C 174.078 174.078 175.118 -1.040 RESID 50 (C): CA 56.428 56.428 57.676 -1.248 RESID 50 (C): CB 45.270 45.270 30.119 15.151 RESID 50 (C): H 8.854 8.854 8.764 0.090 RESID 51 (I): N 124.038 124.038 122.353 1.685 RESID 51 (I): HA 4.510 4.510 5.112 -0.602 RESID 51 (I): C 174.775 174.775 175.023 -0.248 RESID 51 (I): CA 59.300 59.300 59.766 -0.466 RESID 51 (I): CB 39.603 39.603 40.226 -0.623 RESID 51 (I): H 8.934 8.934 9.052 -0.118 RESID 52 (D): N 127.393 127.393 123.602 3.791 RESID 52 (D): HA 3.745 3.745 4.292 -0.547 RESID 52 (D): CA 51.890 51.890 51.558 0.332 RESID 52 (D): CB 43.162 43.162 42.763 0.399 RESID 52 (D): H 8.098 8.098 8.056 0.042 RESID 53 (P): HA 4.085 4.085 4.087 -0.002 RESID 53 (P): C 176.500 176.500 176.331 0.169 RESID 53 (P): CA 64.510 64.510 63.831 0.679 RESID 53 (P): CB 32.272 32.272 31.552 0.720 RESID 54 (K): N 116.899 116.899 116.580 0.319 RESID 54 (K): HA 4.205 4.205 4.326 -0.121 RESID 54 (K): C 176.791 176.791 177.149 -0.358 RESID 54 (K): CA 55.700 55.700 55.898 -0.198 RESID 54 (K): CB 30.800 30.800 32.444 -1.644 RESID 54 (K): H 8.129 8.129 8.196 -0.067 RESID 55 (C): N 119.988 119.988 118.328 1.660 RESID 55 (C): HA 4.397 4.397 4.513 -0.116 RESID 55 (C): CA 57.075 57.075 56.563 0.512 RESID 55 (C): CB 41.544 41.544 28.767 12.777 RESID 55 (C): H 7.989 7.989 7.381 0.608 RESID 56 (K): HA 4.127 4.127 4.160 -0.033 RESID 56 (K): C 178.326 178.326 178.293 0.033 RESID 56 (K): CA 60.600 60.600 59.156 1.444 RESID 56 (K): CB 32.800 32.800 33.065 -0.265 RESID 57 (W): N 114.860 114.860 117.180 -2.320 RESID 57 (W): HA 4.905 4.905 4.678 0.227 RESID 57 (W): C 177.803 177.803 177.781 0.022 RESID 57 (W): CA 56.240 56.240 57.751 -1.511 RESID 57 (W): CB 28.925 28.925 28.331 0.594 RESID 57 (W): H 7.274 7.274 7.862 -0.588 RESID 58 (C): N 121.960 121.960 117.383 4.577 RESID 58 (C): HA 3.917 3.917 3.606 0.311 RESID 58 (C): C 175.480 175.480 177.087 -1.607 RESID 58 (C): CA 64.835 64.835 60.065 4.770 RESID 58 (C): CB 36.367 36.367 25.027 11.340 RESID 58 (C): H 7.780 7.780 7.299 0.481 RESID 59 (Q): N 119.203 119.203 121.130 -1.927 RESID 59 (Q): HA 3.947 3.947 3.928 0.019 RESID 59 (Q): C 178.152 178.152 178.293 -0.141 RESID 59 (Q): CA 59.663 59.663 59.276 0.387 RESID 59 (Q): CB 27.972 27.972 27.973 -0.001 RESID 59 (Q): H 8.073 8.073 7.753 0.320 RESID 60 (E): N 118.831 118.831 118.201 0.630 RESID 60 (E): HA 4.121 4.121 4.165 -0.044 RESID 60 (E): C 178.367 178.367 178.909 -0.542 RESID 60 (E): CA 59.340 59.340 58.611 0.729 RESID 60 (E): CB 29.896 29.896 29.269 0.627 RESID 60 (E): H 8.085 8.085 7.969 0.116 RESID 61 (Y): N 118.802 118.802 121.954 -3.152 RESID 61 (Y): HA 4.330 4.330 4.251 0.079 RESID 61 (Y): C 177.629 177.629 177.314 0.315 RESID 61 (Y): CA 61.281 61.281 60.771 0.510 RESID 61 (Y): CB 38.956 38.956 38.081 0.875 RESID 61 (Y): H 7.666 7.666 7.716 -0.050 RESID 62 (L): N 119.351 119.351 119.453 -0.102 RESID 62 (L): HA 3.867 3.867 3.638 0.229 RESID 62 (L): C 178.724 178.724 179.175 -0.451 RESID 62 (L): CA 57.619 57.619 58.173 -0.554 RESID 62 (L): CB 42.190 42.190 41.473 0.717 RESID 62 (L): H 8.275 8.275 8.675 -0.400 RESID 63 (E): N 118.049 118.049 118.013 0.036 RESID 63 (E): HA 3.997 3.997 4.063 -0.066 RESID 63 (E): C 178.649 178.649 179.532 -0.883 RESID 63 (E): CA 59.143 59.143 59.033 0.110 RESID 63 (E): CB 29.896 29.896 29.191 0.705 RESID 63 (E): H 8.066 8.066 7.691 0.375 RESID 64 (K): N 117.297 117.297 119.459 -2.162 RESID 64 (K): HA 4.228 4.228 4.208 0.020 RESID 64 (K): C 178.085 178.085 178.939 -0.854 RESID 64 (K): CA 57.820 57.820 57.914 -0.094 RESID 64 (K): CB 32.808 32.808 32.025 0.783 RESID 64 (K): H 7.572 7.572 7.573 -0.001 RESID 65 (A): N 121.570 121.570 122.070 -0.500 RESID 65 (A): HA 4.174 4.174 4.106 0.068 RESID 65 (A): C 178.707 178.707 178.776 -0.069 RESID 65 (A): CA 53.800 53.800 54.231 -0.431 RESID 65 (A): CB 19.534 19.534 17.977 1.557 RESID 65 (A): H 7.964 7.964 8.189 -0.225 RESID 66 (L): N 117.399 117.399 118.661 -1.262 RESID 66 (L): HA 4.325 4.325 3.984 0.341 RESID 66 (L): C 177.264 177.264 178.067 -0.803 RESID 66 (L): CA 55.457 55.457 56.628 -1.171 RESID 66 (L): CB 42.500 42.500 41.296 1.204 RESID 66 (L): H 7.888 7.888 7.625 0.263 RESID 67 (N): N 118.846 118.846 117.511 1.335 RESID 67 (N): HA 4.770 4.770 4.634 0.136 RESID 67 (N): C 174.094 174.094 175.410 -1.316 RESID 67 (N): CA 53.434 53.434 53.253 0.181 RESID 67 (N): CB 39.279 39.279 39.881 -0.602 RESID 67 (N): H 7.959 7.959 7.574 0.385 N HA C CA CB H RESID 1 (K): 2.703 -0.113 ----- -0.173 -1.127 0.254 RESID 2 (P): ----- 0.026 -0.746 0.622 -0.214 ----- RESID 3 (V): -3.097 0.317 -0.123 -2.095 1.446 -0.388 RESID 4 (S): 8.255 0.299 -0.341 -0.338 0.775 0.475 RESID 5 (L): 7.408 0.169 1.709 -0.748 0.595 -0.252 RESID 6 (S): -0.222 -0.084 0.479 -0.903 1.493 0.348 RESID 7 (Y): -2.437 -0.243 1.161 0.227 0.253 0.200 RESID 8 (R): 1.974 0.160 0.848 0.622 0.295 0.010 RESID 9 (C): 1.252 0.138 ----- -3.087 11.384 0.022 RESID 10 (P): ----- -0.137 1.616 0.694 0.287 ----- RESID 11 (C): 0.567 -0.055 ----- -3.410 9.735 0.617 RESID 12 (R): ----- -0.040 0.223 0.383 1.246 ----- RESID 13 (F): -2.792 0.246 0.181 -0.462 -0.124 0.366 RESID 14 (F): -0.002 0.151 0.637 -0.388 -0.897 -0.017 RESID 15 (E): -0.673 0.010 0.128 1.220 1.011 -0.255 RESID 16 (S): -1.286 0.291 0.033 0.233 0.751 -0.055 RESID 17 (H): 3.160 -0.102 0.976 3.166 -0.170 0.080 RESID 18 (V): -0.494 -0.132 0.187 -0.049 1.126 -0.207 RESID 19 (A): 2.835 -0.226 0.521 0.805 -1.486 0.404 RESID 20 (R): 1.399 -0.308 0.801 0.928 -0.012 -0.204 RESID 21 (A): -2.658 0.026 -0.023 -0.586 0.233 0.133 RESID 22 (N): 0.183 0.200 0.908 -0.324 0.132 -0.416 RESID 23 (V): 4.163 -0.485 -1.489 2.031 -1.407 0.258 RESID 24 (K): 0.150 0.039 -1.353 -0.687 1.772 0.447 RESID 25 (H): -3.127 -0.190 0.802 -0.572 0.103 0.350 RESID 26 (L): -3.512 -0.109 0.000 1.993 -0.236 -0.414 RESID 27 (K): 4.112 0.114 -0.621 0.264 0.350 0.240 RESID 28 (I): -1.781 -0.025 0.886 0.587 0.083 -0.106 RESID 29 (L): -2.740 0.128 0.208 0.559 4.073 0.614 RESID 30 (N): 3.757 0.198 -0.643 0.484 1.289 0.553 RESID 31 (T): 4.596 0.041 ----- 1.165 1.009 0.524 RESID 32 (P): ----- -0.116 0.174 0.475 0.422 ----- RESID 33 (N): -2.719 -0.154 -0.650 0.475 0.100 -0.073 RESID 34 (C): 0.073 0.330 -0.134 -3.510 14.255 0.381 RESID 35 (A): 3.222 -0.345 1.919 0.994 -2.054 0.159 RESID 36 (L): 0.654 -0.421 0.447 1.900 0.851 -0.269 RESID 37 (Q): -3.917 0.023 -0.886 -0.000 -0.684 -0.828 RESID 38 (I): 0.722 0.001 -0.222 1.896 1.904 0.788 RESID 39 (V): -3.024 0.186 0.596 0.415 0.668 0.435 RESID 40 (A): -2.591 0.004 0.584 -0.079 0.378 -0.122 RESID 41 (R): -2.131 -0.105 0.437 0.897 0.503 -0.468 RESID 42 (L): -0.399 0.188 0.578 -1.319 -0.525 0.014 RESID 43 (K): -2.623 -0.121 -0.617 -0.973 0.991 -0.320 RESID 44 (N): -2.898 -0.057 -0.400 0.292 0.112 0.026 RESID 45 (N): -2.270 0.019 0.824 -0.230 0.678 -0.669 RESID 46 (N): 2.244 0.119 0.962 0.052 1.565 -0.316 RESID 47 (R): 1.936 -0.064 0.210 0.483 0.715 0.044 RESID 48 (Q): -0.703 0.201 0.875 0.039 1.927 0.318 RESID 49 (V): -5.727 0.268 1.048 -0.356 -0.367 -0.197 RESID 50 (C): -1.196 0.050 -1.040 -1.248 15.151 0.090 RESID 51 (I): 1.685 -0.602 -0.248 -0.466 -0.623 -0.118 RESID 52 (D): 3.791 -0.547 ----- 0.332 0.399 0.042 RESID 53 (P): ----- -0.002 0.169 0.679 0.720 ----- RESID 54 (K): 0.319 -0.121 -0.358 -0.198 -1.644 -0.067 RESID 55 (C): 1.660 -0.116 ----- 0.512 12.777 0.608 RESID 56 (K): ----- -0.033 0.033 1.444 -0.265 ----- RESID 57 (W): -2.320 0.227 0.022 -1.511 0.594 -0.588 RESID 58 (C): 4.577 0.311 -1.607 4.770 11.340 0.481 RESID 59 (Q): -1.927 0.019 -0.141 0.387 -0.001 0.320 RESID 60 (E): 0.630 -0.044 -0.542 0.729 0.627 0.116 RESID 61 (Y): -3.152 0.079 0.315 0.510 0.875 -0.050 RESID 62 (L): -0.102 0.229 -0.451 -0.554 0.717 -0.400 RESID 63 (E): 0.036 -0.066 -0.883 0.110 0.705 0.375 RESID 64 (K): -2.162 0.020 -0.854 -0.094 0.783 -0.001 RESID 65 (A): -0.500 0.068 -0.069 -0.431 1.557 -0.225 RESID 66 (L): -1.262 0.341 -0.803 -1.171 1.204 0.263 RESID 67 (N): 1.335 0.136 -1.316 0.181 -0.602 0.385 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 61 Average Difference: -0.048 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 68 Average Difference: 0.006 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 62 Average Difference: -0.098 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 68 Average Difference: -0.131 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 3.881 ppm Count: 68 Average Difference: -1.426 +/- 3.637 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 61 Average Difference: -0.061 +/- 0.353 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.712 -0.211 RESID 0 (M): C 176.102 176.102 174.752 1.350 RESID 0 (M): CA 55.781 55.781 55.817 -0.036 RESID 0 (M): CB 33.455 33.455 33.271 0.184 RESID 1 (K): N 124.708 124.708 123.511 1.197 RESID 1 (K): HA 4.638 4.638 4.716 -0.078 RESID 1 (K): CA 54.486 54.486 54.650 -0.164 RESID 1 (K): CB 32.808 32.808 34.614 -1.806 RESID 1 (K): H 8.503 8.503 8.270 0.233 RESID 2 (P): HA 4.484 4.484 4.555 -0.071 RESID 2 (P): C 177.031 177.031 176.521 0.510 RESID 2 (P): CA 63.200 63.200 62.551 0.649 RESID 2 (P): CB 32.161 32.161 30.795 1.366 RESID 3 (V): N 120.641 120.641 122.006 -1.365 RESID 3 (V): HA 4.119 4.119 4.054 0.065 RESID 3 (V): C 176.393 176.393 175.444 0.949 RESID 3 (V): CA 62.495 62.495 63.068 -0.573 RESID 3 (V): CB 33.100 33.100 31.875 1.225 RESID 3 (V): H 8.290 8.290 7.742 0.548 RESID 4 (S): N 119.097 119.097 122.417 -3.320 RESID 4 (S): HA 4.470 4.470 4.669 -0.199 RESID 4 (S): C 174.617 174.617 173.636 0.981 RESID 4 (S): CA 58.369 58.369 57.898 0.471 RESID 4 (S): CB 64.187 64.187 63.123 1.065 RESID 4 (S): H 8.349 8.349 8.267 0.082 RESID 5 (L): N 124.723 124.723 122.752 1.971 RESID 5 (L): HA 4.380 4.380 5.027 -0.647 RESID 5 (L): C 177.355 177.355 175.673 1.682 RESID 5 (L): CA 55.388 55.388 54.806 0.582 RESID 5 (L): CB 42.515 42.515 43.955 -1.440 RESID 5 (L): H 8.339 8.339 8.141 0.198 RESID 6 (S): N 115.926 115.926 115.563 0.363 RESID 6 (S): HA 4.414 4.414 4.298 0.116 RESID 6 (S): C 174.235 174.235 173.565 0.670 RESID 6 (S): CA 58.369 58.369 59.732 -1.363 RESID 6 (S): CB 64.187 64.187 62.221 1.966 RESID 6 (S): H 8.199 8.199 9.051 -0.852 RESID 7 (Y): N 122.124 122.124 117.299 4.825 RESID 7 (Y): HA 4.576 4.576 4.668 -0.092 RESID 7 (Y): C 175.530 175.530 174.309 1.221 RESID 7 (Y): CA 58.008 58.008 56.997 1.011 RESID 7 (Y): CB 38.969 38.969 38.998 -0.029 RESID 7 (Y): H 8.049 8.049 7.958 0.091 RESID 8 (R): N 121.947 121.947 118.208 3.739 RESID 8 (R): HA 4.326 4.326 3.955 0.371 RESID 8 (R): C 175.845 175.845 174.599 1.246 RESID 8 (R): CA 56.104 56.104 56.273 -0.169 RESID 8 (R): CB 31.100 31.100 29.752 1.349 RESID 8 (R): H 8.177 8.177 7.764 0.413 RESID 9 (C): N 120.943 120.943 121.308 -0.365 RESID 9 (C): HA 4.954 4.954 4.558 0.396 RESID 9 (C): CA 53.127 53.127 56.465 -3.338 RESID 9 (C): CB 40.218 40.218 26.552 13.666 RESID 9 (C): H 8.173 8.173 8.364 -0.191 RESID 10 (P): HA 4.352 4.352 4.353 -0.001 RESID 10 (P): C 177.347 177.347 176.509 0.838 RESID 10 (P): CA 64.859 64.859 63.798 1.061 RESID 10 (P): CB 32.508 32.508 32.312 0.196 RESID 11 (C): N 114.096 114.096 118.032 -3.936 RESID 11 (C): HA 4.725 4.725 4.531 0.194 RESID 11 (C): CA 53.429 53.429 58.697 -5.268 RESID 11 (C): CB 39.279 39.279 25.301 13.978 RESID 11 (C): H 8.232 8.232 7.976 0.256 RESID 12 (R): HA 4.069 4.069 4.029 0.040 RESID 12 (R): C 175.106 175.106 175.442 -0.336 RESID 12 (R): CA 57.000 57.000 56.909 0.091 RESID 12 (R): CB 31.500 31.500 30.935 0.565 RESID 13 (F): N 116.259 116.259 117.324 -1.065 RESID 13 (F): HA 4.630 4.630 4.576 0.054 RESID 13 (F): C 174.227 174.227 174.128 0.099 RESID 13 (F): CA 55.971 55.971 56.896 -0.925 RESID 13 (F): CB 41.059 41.059 41.037 0.022 RESID 13 (F): H 7.572 7.572 7.714 -0.142 RESID 14 (F): N 119.623 119.623 118.105 1.518 RESID 14 (F): HA 4.936 4.936 5.098 -0.162 RESID 14 (F): C 175.496 175.496 174.977 0.519 RESID 14 (F): CA 56.147 56.147 56.556 -0.409 RESID 14 (F): CB 41.544 41.544 42.210 -0.666 RESID 14 (F): H 8.450 8.450 8.263 0.187 RESID 15 (E): N 122.147 122.147 121.827 0.320 RESID 15 (E): HA 4.635 4.635 4.701 -0.066 RESID 15 (E): C 176.990 176.990 177.003 -0.013 RESID 15 (E): CA 55.780 55.780 55.485 0.295 RESID 15 (E): CB 31.109 31.109 32.057 -0.948 RESID 15 (E): H 8.956 8.956 8.980 -0.024 RESID 16 (S): N 119.943 119.943 120.368 -0.425 RESID 16 (S): HA 4.598 4.598 4.311 0.287 RESID 16 (S): C 174.385 174.385 174.796 -0.411 RESID 16 (S): CA 59.799 59.799 60.555 -0.756 RESID 16 (S): CB 64.517 64.517 63.381 1.136 RESID 16 (S): H 8.943 8.943 8.787 0.156 RESID 17 (H): N 119.124 119.124 122.619 -3.495 RESID 17 (H): HA 4.700 4.700 4.753 -0.053 RESID 17 (H): C 174.567 174.567 173.994 0.573 RESID 17 (H): CA 56.751 56.751 55.340 1.411 RESID 17 (H): CB 29.896 29.896 28.816 1.080 RESID 17 (H): H 8.649 8.649 8.372 0.277 RESID 18 (V): N 121.960 121.960 124.257 -2.297 RESID 18 (V): HA 4.157 4.157 4.236 -0.079 RESID 18 (V): C 175.140 175.140 174.509 0.631 RESID 18 (V): CA 61.928 61.928 61.562 0.366 RESID 18 (V): CB 33.700 33.700 33.798 -0.098 RESID 18 (V): H 7.876 7.876 7.866 0.010 RESID 19 (A): N 132.226 132.226 129.329 2.897 RESID 19 (A): HA 4.515 4.515 4.833 -0.318 RESID 19 (A): C 178.060 178.060 177.299 0.761 RESID 19 (A): CA 51.500 51.500 49.904 1.596 RESID 19 (A): CB 18.884 18.884 20.728 -1.844 RESID 19 (A): H 8.843 8.843 9.348 -0.505 RESID 20 (R): N 125.791 125.791 123.909 1.882 RESID 20 (R): HA 2.837 2.837 2.969 -0.132 RESID 20 (R): C 178.459 178.459 176.889 1.570 RESID 20 (R): CA 58.639 58.639 58.185 0.454 RESID 20 (R): CB 28.925 28.925 29.212 -0.287 RESID 20 (R): H 8.196 8.196 8.345 -0.149 RESID 21 (A): N 117.396 117.396 119.783 -2.387 RESID 21 (A): HA 4.082 4.082 4.115 -0.033 RESID 21 (A): C 177.745 177.745 177.420 0.325 RESID 21 (A): CA 53.809 53.809 53.988 -0.179 RESID 21 (A): CB 18.884 18.884 19.111 -0.227 RESID 21 (A): H 8.309 8.309 8.079 0.230 RESID 22 (N): N 113.201 113.201 113.883 -0.682 RESID 22 (N): HA 4.974 4.974 4.686 0.288 RESID 22 (N): C 174.999 174.999 174.047 0.952 RESID 22 (N): CA 52.590 52.590 53.423 -0.833 RESID 22 (N): CB 39.900 39.900 39.174 0.726 RESID 22 (N): H 7.796 7.796 8.007 -0.211 RESID 23 (V): N 117.829 117.829 114.373 3.456 RESID 23 (V): HA 4.488 4.488 4.813 -0.325 RESID 23 (V): C 174.393 174.393 174.886 -0.493 RESID 23 (V): CA 62.250 62.250 60.664 1.586 RESID 23 (V): CB 33.700 33.700 34.464 -0.764 RESID 23 (V): H 7.477 7.477 7.005 0.472 RESID 24 (K): N 123.962 123.962 122.302 1.660 RESID 24 (K): HA 4.480 4.480 4.494 -0.014 RESID 24 (K): C 175.090 175.090 176.958 -1.868 RESID 24 (K): CA 56.104 56.104 56.227 -0.123 RESID 24 (K): CB 35.396 35.396 33.406 1.990 RESID 24 (K): H 9.276 9.276 8.807 0.469 RESID 25 (H): N 115.921 115.921 119.131 -3.210 RESID 25 (H): HA 4.703 4.703 4.853 -0.150 RESID 25 (H): C 173.364 173.364 172.836 0.528 RESID 25 (H): CA 55.781 55.781 55.580 0.201 RESID 25 (H): CB 32.161 32.161 32.422 -0.262 RESID 25 (H): H 7.964 7.964 7.741 0.223 RESID 26 (L): N 122.215 122.215 125.492 -3.277 RESID 26 (L): HA 4.968 4.968 5.410 -0.442 RESID 26 (L): C 175.720 175.720 175.549 0.171 RESID 26 (L): CA 55.457 55.457 53.565 1.892 RESID 26 (L): CB 45.594 45.594 46.681 -1.087 RESID 26 (L): H 8.076 8.076 8.709 -0.633 RESID 27 (K): N 122.738 122.738 121.084 1.654 RESID 27 (K): HA 4.769 4.769 4.618 0.151 RESID 27 (K): C 173.953 173.953 174.801 -0.848 RESID 27 (K): CA 55.130 55.130 54.602 0.528 RESID 27 (K): CB 36.300 36.300 35.680 0.620 RESID 27 (K): H 9.113 9.113 8.951 0.162 RESID 28 (I): N 122.212 122.212 122.834 -0.622 RESID 28 (I): HA 4.776 4.776 4.448 0.328 RESID 28 (I): C 175.895 175.895 175.753 0.142 RESID 28 (I): CA 60.200 60.200 59.751 0.450 RESID 28 (I): CB 39.200 39.200 37.554 1.646 RESID 28 (I): H 8.535 8.535 8.613 -0.078 RESID 29 (L): N 128.977 128.977 132.304 -3.327 RESID 29 (L): HA 4.715 4.715 4.544 0.171 RESID 29 (L): C 175.438 175.438 174.733 0.705 RESID 29 (L): CA 54.100 54.100 53.469 0.631 RESID 29 (L): CB 44.132 44.132 42.121 2.011 RESID 29 (L): H 9.137 9.137 8.845 0.292 RESID 30 (N): N 124.331 124.331 123.022 1.309 RESID 30 (N): HA 5.145 5.145 5.144 0.001 RESID 30 (N): C 174.335 174.335 175.031 -0.696 RESID 30 (N): CA 52.413 52.413 50.593 1.820 RESID 30 (N): CB 39.600 39.600 38.153 1.447 RESID 30 (N): H 8.824 8.824 8.232 0.592 RESID 31 (T): N 118.685 118.685 113.624 5.061 RESID 31 (T): HA 4.796 4.796 4.643 0.153 RESID 31 (T): CA 59.600 59.600 60.028 -0.428 RESID 31 (T): CB 70.459 70.459 68.604 1.855 RESID 31 (T): H 8.456 8.456 7.953 0.503 RESID 32 (P): HA 4.290 4.290 4.356 -0.066 RESID 32 (P): C 177.197 177.197 177.154 0.043 RESID 32 (P): CA 64.841 64.841 64.786 0.055 RESID 32 (P): CB 32.170 32.170 31.686 0.484 RESID 33 (N): N 112.484 112.484 113.479 -0.995 RESID 33 (N): HA 4.482 4.482 4.744 -0.262 RESID 33 (N): C 174.526 174.526 175.098 -0.572 RESID 33 (N): CA 54.945 54.945 53.839 1.106 RESID 33 (N): CB 38.632 38.632 38.754 -0.122 RESID 33 (N): H 8.470 8.470 8.437 0.033 RESID 34 (C): N 116.720 116.720 117.317 -0.597 RESID 34 (C): HA 4.927 4.927 4.577 0.350 RESID 34 (C): C 173.762 173.762 173.143 0.619 RESID 34 (C): CA 54.810 54.810 58.141 -3.331 RESID 34 (C): CB 44.100 44.100 29.778 14.322 RESID 34 (C): H 7.663 7.663 7.529 0.134 RESID 35 (A): N 125.254 125.254 122.367 2.887 RESID 35 (A): HA 4.297 4.297 4.628 -0.331 RESID 35 (A): C 176.882 176.882 174.650 2.232 RESID 35 (A): CA 52.413 52.413 51.411 1.002 RESID 35 (A): CB 18.968 18.968 20.953 -1.985 RESID 35 (A): H 8.449 8.449 8.543 -0.094 RESID 36 (L): N 122.078 122.078 120.337 1.741 RESID 36 (L): HA 4.401 4.401 5.583 -1.182 RESID 36 (L): C 176.442 176.442 175.886 0.556 RESID 36 (L): CA 56.751 56.751 53.444 3.307 RESID 36 (L): CB 42.465 42.465 43.975 -1.510 RESID 36 (L): H 8.073 8.073 8.344 -0.271 RESID 37 (Q): N 121.790 121.790 124.705 -2.915 RESID 37 (Q): HA 4.748 4.748 4.757 -0.009 RESID 37 (Q): C 173.804 173.804 175.036 -1.232 RESID 37 (Q): CA 54.400 54.400 54.254 0.146 RESID 37 (Q): CB 32.463 32.463 32.697 -0.234 RESID 37 (Q): H 8.397 8.397 9.107 -0.710 RESID 38 (I): N 123.702 123.702 122.408 1.294 RESID 38 (I): HA 4.745 4.745 4.431 0.314 RESID 38 (I): C 174.808 174.808 175.152 -0.344 RESID 38 (I): CA 60.950 60.950 59.740 1.210 RESID 38 (I): CB 39.600 39.600 37.628 1.972 RESID 38 (I): H 9.213 9.213 8.213 1.000 RESID 39 (V): N 125.930 125.930 128.432 -2.502 RESID 39 (V): HA 5.016 5.016 4.845 0.171 RESID 39 (V): C 174.741 174.741 174.100 0.641 RESID 39 (V): CA 60.950 60.950 60.760 0.190 RESID 39 (V): CB 34.426 34.426 33.421 1.005 RESID 39 (V): H 9.056 9.056 8.335 0.721 RESID 40 (A): N 127.551 127.551 130.336 -2.785 RESID 40 (A): HA 5.332 5.332 5.611 -0.279 RESID 40 (A): C 175.948 175.948 175.418 0.530 RESID 40 (A): CA 50.280 50.280 49.976 0.304 RESID 40 (A): CB 24.063 24.063 23.540 0.523 RESID 40 (A): H 9.335 9.335 9.480 -0.145 RESID 41 (R): N 118.658 118.658 120.070 -1.412 RESID 41 (R): HA 5.219 5.219 5.349 -0.130 RESID 41 (R): C 176.310 176.310 175.810 0.500 RESID 41 (R): CA 54.100 54.100 54.049 0.051 RESID 41 (R): CB 32.428 32.428 33.131 -0.703 RESID 41 (R): H 8.511 8.511 9.040 -0.529 RESID 42 (L): N 125.307 125.307 124.438 0.869 RESID 42 (L): HA 4.926 4.926 4.823 0.103 RESID 42 (L): C 178.475 178.475 177.524 0.951 RESID 42 (L): CA 54.329 54.329 54.672 -0.343 RESID 42 (L): CB 41.497 41.497 42.383 -0.885 RESID 42 (L): H 9.038 9.038 8.851 0.187 RESID 43 (K): N 120.597 120.597 123.141 -2.544 RESID 43 (K): HA 3.833 3.833 3.966 -0.133 RESID 43 (K): C 178.342 178.342 178.781 -0.439 RESID 43 (K): CA 59.340 59.340 60.144 -0.804 RESID 43 (K): CB 33.445 33.445 32.553 0.892 RESID 43 (K): H 8.480 8.480 8.688 -0.208 RESID 44 (N): N 114.812 114.812 116.722 -1.910 RESID 44 (N): HA 4.476 4.476 4.561 -0.085 RESID 44 (N): C 176.032 176.032 176.529 -0.497 RESID 44 (N): CA 55.780 55.780 55.189 0.591 RESID 44 (N): CB 37.507 37.507 37.630 -0.123 RESID 44 (N): H 8.725 8.725 8.401 0.324 RESID 45 (N): N 115.093 115.093 117.491 -2.398 RESID 45 (N): HA 4.738 4.738 4.623 0.115 RESID 45 (N): C 175.513 175.513 175.581 -0.068 RESID 45 (N): CA 52.769 52.769 52.870 -0.101 RESID 45 (N): CB 39.211 39.211 38.727 0.484 RESID 45 (N): H 7.519 7.519 8.121 -0.602 RESID 46 (N): N 116.121 116.121 113.014 3.107 RESID 46 (N): HA 4.669 4.669 4.466 0.203 RESID 46 (N): C 174.816 174.816 173.721 1.095 RESID 46 (N): CA 54.800 54.800 55.385 -0.585 RESID 46 (N): CB 39.279 39.279 37.182 2.097 RESID 46 (N): H 8.033 8.033 8.595 -0.562 RESID 47 (R): N 119.917 119.917 118.145 1.772 RESID 47 (R): HA 4.253 4.253 4.474 -0.221 RESID 47 (R): C 175.845 175.845 175.231 0.614 RESID 47 (R): CA 57.084 57.084 55.165 1.919 RESID 47 (R): CB 31.785 31.785 31.284 0.501 RESID 47 (R): H 7.981 7.981 7.922 0.059 RESID 48 (Q): N 123.497 123.497 124.813 -1.316 RESID 48 (Q): HA 5.242 5.242 5.232 0.010 RESID 48 (Q): C 175.629 175.629 174.860 0.769 RESID 48 (Q): CA 55.780 55.780 55.859 -0.079 RESID 48 (Q): CB 31.190 31.190 29.902 1.288 RESID 48 (Q): H 8.737 8.737 8.537 0.200 RESID 49 (V): N 119.819 119.819 126.183 -6.364 RESID 49 (V): HA 4.773 4.773 4.573 0.200 RESID 49 (V): C 174.235 174.235 173.347 0.888 RESID 49 (V): CA 59.266 59.266 60.162 -0.896 RESID 49 (V): CB 36.000 36.000 36.495 -0.495 RESID 49 (V): H 9.150 9.150 9.146 0.004 RESID 50 (C): N 120.721 120.721 123.732 -3.011 RESID 50 (C): HA 5.653 5.653 5.440 0.213 RESID 50 (C): C 174.078 174.078 175.421 -1.343 RESID 50 (C): CA 56.428 56.428 57.737 -1.309 RESID 50 (C): CB 45.270 45.270 26.563 18.707 RESID 50 (C): H 8.854 8.854 8.610 0.244 RESID 51 (I): N 124.038 124.038 124.593 -0.555 RESID 51 (I): HA 4.510 4.510 4.321 0.189 RESID 51 (I): C 174.775 174.775 174.998 -0.223 RESID 51 (I): CA 59.300 59.300 60.961 -1.661 RESID 51 (I): CB 39.603 39.603 39.220 0.383 RESID 51 (I): H 8.934 8.934 8.974 -0.040 RESID 52 (D): N 127.393 127.393 125.391 2.002 RESID 52 (D): HA 3.745 3.745 4.248 -0.503 RESID 52 (D): CA 51.890 51.890 51.906 -0.016 RESID 52 (D): CB 43.162 43.162 42.423 0.739 RESID 52 (D): H 8.098 8.098 8.196 -0.098 RESID 53 (P): HA 4.085 4.085 4.304 -0.219 RESID 53 (P): C 176.500 176.500 176.437 0.063 RESID 53 (P): CA 64.510 64.510 63.196 1.314 RESID 53 (P): CB 32.272 32.272 31.106 1.166 RESID 54 (K): N 116.899 116.899 117.370 -0.471 RESID 54 (K): HA 4.205 4.205 4.263 -0.058 RESID 54 (K): C 176.791 176.791 176.983 -0.192 RESID 54 (K): CA 55.700 55.700 56.426 -0.726 RESID 54 (K): CB 30.800 30.800 32.857 -2.057 RESID 54 (K): H 8.129 8.129 7.721 0.408 RESID 55 (C): N 119.988 119.988 120.195 -0.207 RESID 55 (C): HA 4.397 4.397 4.314 0.083 RESID 55 (C): CA 57.075 57.075 57.281 -0.206 RESID 55 (C): CB 41.544 41.544 28.140 13.404 RESID 55 (C): H 7.989 7.989 7.403 0.586 RESID 56 (K): HA 4.127 4.127 3.957 0.170 RESID 56 (K): C 178.326 178.326 177.929 0.397 RESID 56 (K): CA 60.600 60.600 59.097 1.503 RESID 56 (K): CB 32.800 32.800 32.367 0.433 RESID 57 (W): N 114.860 114.860 115.530 -0.670 RESID 57 (W): HA 4.905 4.905 4.645 0.260 RESID 57 (W): C 177.803 177.803 177.230 0.573 RESID 57 (W): CA 56.240 56.240 57.892 -1.652 RESID 57 (W): CB 28.925 28.925 27.748 1.177 RESID 57 (W): H 7.274 7.274 8.013 -0.739 RESID 58 (C): N 121.960 121.960 117.702 4.258 RESID 58 (C): HA 3.917 3.917 3.755 0.162 RESID 58 (C): C 175.480 175.480 177.355 -1.875 RESID 58 (C): CA 64.835 64.835 60.009 4.826 RESID 58 (C): CB 36.367 36.367 25.858 10.509 RESID 58 (C): H 7.780 7.780 7.014 0.766 RESID 59 (Q): N 119.203 119.203 121.142 -1.939 RESID 59 (Q): HA 3.947 3.947 3.932 0.015 RESID 59 (Q): C 178.152 178.152 178.830 -0.678 RESID 59 (Q): CA 59.663 59.663 58.969 0.694 RESID 59 (Q): CB 27.972 27.972 27.766 0.206 RESID 59 (Q): H 8.073 8.073 7.939 0.134 RESID 60 (E): N 118.831 118.831 118.783 0.048 RESID 60 (E): HA 4.121 4.121 4.111 0.010 RESID 60 (E): C 178.367 178.367 179.113 -0.746 RESID 60 (E): CA 59.340 59.340 58.791 0.549 RESID 60 (E): CB 29.896 29.896 29.643 0.253 RESID 60 (E): H 8.085 8.085 7.793 0.292 RESID 61 (Y): N 118.802 118.802 121.365 -2.563 RESID 61 (Y): HA 4.330 4.330 4.254 0.076 RESID 61 (Y): C 177.629 177.629 176.810 0.819 RESID 61 (Y): CA 61.281 61.281 60.972 0.309 RESID 61 (Y): CB 38.956 38.956 38.396 0.560 RESID 61 (Y): H 7.666 7.666 7.782 -0.116 RESID 62 (L): N 119.351 119.351 120.025 -0.674 RESID 62 (L): HA 3.867 3.867 3.746 0.121 RESID 62 (L): C 178.724 178.724 179.233 -0.509 RESID 62 (L): CA 57.619 57.619 58.045 -0.426 RESID 62 (L): CB 42.190 42.190 41.577 0.613 RESID 62 (L): H 8.275 8.275 8.416 -0.141 RESID 63 (E): N 118.049 118.049 117.809 0.240 RESID 63 (E): HA 3.997 3.997 4.012 -0.015 RESID 63 (E): C 178.649 178.649 178.742 -0.093 RESID 63 (E): CA 59.143 59.143 58.937 0.206 RESID 63 (E): CB 29.896 29.896 29.073 0.824 RESID 63 (E): H 8.066 8.066 7.926 0.140 RESID 64 (K): N 117.297 117.297 118.347 -1.050 RESID 64 (K): HA 4.228 4.228 4.210 0.018 RESID 64 (K): C 178.085 178.085 178.807 -0.722 RESID 64 (K): CA 57.820 57.820 58.155 -0.335 RESID 64 (K): CB 32.808 32.808 32.474 0.334 RESID 64 (K): H 7.572 7.572 7.405 0.167 RESID 65 (A): N 121.570 121.570 123.303 -1.733 RESID 65 (A): HA 4.174 4.174 4.539 -0.365 RESID 65 (A): C 178.707 178.707 179.555 -0.848 RESID 65 (A): CA 53.800 53.800 54.037 -0.237 RESID 65 (A): CB 19.534 19.534 18.038 1.496 RESID 65 (A): H 7.964 7.964 7.922 0.042 RESID 66 (L): N 117.399 117.399 116.725 0.674 RESID 66 (L): HA 4.325 4.325 3.948 0.377 RESID 66 (L): C 177.264 177.264 177.276 -0.012 RESID 66 (L): CA 55.457 55.457 57.299 -1.842 RESID 66 (L): CB 42.500 42.500 41.721 0.779 RESID 66 (L): H 7.888 7.888 7.595 0.293 RESID 67 (N): N 118.846 118.846 116.983 1.863 RESID 67 (N): HA 4.770 4.770 4.809 -0.039 RESID 67 (N): C 174.094 174.094 174.606 -0.512 RESID 67 (N): CA 53.434 53.434 52.662 0.772 RESID 67 (N): CB 39.279 39.279 38.846 0.433 RESID 67 (N): H 7.959 7.959 7.629 0.330 N HA C CA CB H RESID 1 (K): 1.197 -0.078 ----- -0.164 -1.806 0.233 RESID 2 (P): ----- -0.071 0.510 0.649 1.366 ----- RESID 3 (V): -1.365 0.065 0.949 -0.573 1.225 0.548 RESID 4 (S): -3.320 -0.199 0.981 0.471 1.065 0.082 RESID 5 (L): 1.971 -0.647 1.682 0.582 -1.440 0.198 RESID 6 (S): 0.363 0.116 0.670 -1.363 1.966 -0.852 RESID 7 (Y): 4.825 -0.092 1.221 1.011 -0.029 0.091 RESID 8 (R): 3.739 0.371 1.246 -0.169 1.349 0.413 RESID 9 (C): -0.365 0.396 ----- -3.338 13.666 -0.191 RESID 10 (P): ----- -0.001 0.838 1.061 0.196 ----- RESID 11 (C): -3.936 0.194 ----- -5.268 13.978 0.256 RESID 12 (R): ----- 0.040 -0.336 0.091 0.565 ----- RESID 13 (F): -1.065 0.054 0.099 -0.925 0.022 -0.142 RESID 14 (F): 1.518 -0.162 0.519 -0.409 -0.666 0.187 RESID 15 (E): 0.320 -0.066 -0.013 0.295 -0.948 -0.024 RESID 16 (S): -0.425 0.287 -0.411 -0.756 1.136 0.156 RESID 17 (H): -3.495 -0.053 0.573 1.411 1.080 0.277 RESID 18 (V): -2.297 -0.079 0.631 0.366 -0.098 0.010 RESID 19 (A): 2.897 -0.318 0.761 1.596 -1.844 -0.505 RESID 20 (R): 1.882 -0.132 1.570 0.454 -0.287 -0.149 RESID 21 (A): -2.387 -0.033 0.325 -0.179 -0.227 0.230 RESID 22 (N): -0.682 0.288 0.952 -0.833 0.726 -0.211 RESID 23 (V): 3.456 -0.325 -0.493 1.586 -0.764 0.472 RESID 24 (K): 1.660 -0.014 -1.868 -0.123 1.990 0.469 RESID 25 (H): -3.210 -0.150 0.528 0.201 -0.262 0.223 RESID 26 (L): -3.277 -0.442 0.171 1.892 -1.087 -0.633 RESID 27 (K): 1.654 0.151 -0.848 0.528 0.620 0.162 RESID 28 (I): -0.622 0.328 0.142 0.450 1.646 -0.078 RESID 29 (L): -3.327 0.171 0.705 0.631 2.011 0.292 RESID 30 (N): 1.309 0.001 -0.696 1.820 1.447 0.592 RESID 31 (T): 5.061 0.153 ----- -0.428 1.855 0.503 RESID 32 (P): ----- -0.066 0.043 0.055 0.484 ----- RESID 33 (N): -0.995 -0.262 -0.572 1.106 -0.122 0.033 RESID 34 (C): -0.597 0.350 0.619 -3.331 14.322 0.134 RESID 35 (A): 2.887 -0.331 2.232 1.002 -1.985 -0.094 RESID 36 (L): 1.741 -1.182 0.556 3.307 -1.510 -0.271 RESID 37 (Q): -2.915 -0.009 -1.232 0.146 -0.234 -0.710 RESID 38 (I): 1.294 0.314 -0.344 1.210 1.972 1.000 RESID 39 (V): -2.502 0.171 0.641 0.190 1.005 0.721 RESID 40 (A): -2.785 -0.279 0.530 0.304 0.523 -0.145 RESID 41 (R): -1.412 -0.130 0.500 0.051 -0.703 -0.529 RESID 42 (L): 0.869 0.103 0.951 -0.343 -0.885 0.187 RESID 43 (K): -2.544 -0.133 -0.439 -0.804 0.892 -0.208 RESID 44 (N): -1.910 -0.085 -0.497 0.591 -0.123 0.324 RESID 45 (N): -2.398 0.115 -0.068 -0.101 0.484 -0.602 RESID 46 (N): 3.107 0.203 1.095 -0.585 2.097 -0.562 RESID 47 (R): 1.772 -0.221 0.614 1.919 0.501 0.059 RESID 48 (Q): -1.316 0.010 0.769 -0.079 1.288 0.200 RESID 49 (V): -6.364 0.200 0.888 -0.896 -0.495 0.004 RESID 50 (C): -3.011 0.213 -1.343 -1.309 18.707 0.244 RESID 51 (I): -0.555 0.189 -0.223 -1.661 0.383 -0.040 RESID 52 (D): 2.002 -0.503 ----- -0.016 0.739 -0.098 RESID 53 (P): ----- -0.219 0.063 1.314 1.166 ----- RESID 54 (K): -0.471 -0.058 -0.192 -0.726 -2.057 0.408 RESID 55 (C): -0.207 0.083 ----- -0.206 13.404 0.586 RESID 56 (K): ----- 0.170 0.397 1.503 0.433 ----- RESID 57 (W): -0.670 0.260 0.573 -1.652 1.177 -0.739 RESID 58 (C): 4.258 0.162 -1.875 4.826 10.509 0.766 RESID 59 (Q): -1.939 0.015 -0.678 0.694 0.206 0.134 RESID 60 (E): 0.048 0.010 -0.746 0.549 0.253 0.292 RESID 61 (Y): -2.563 0.076 0.819 0.309 0.560 -0.116 RESID 62 (L): -0.674 0.121 -0.509 -0.426 0.613 -0.141 RESID 63 (E): 0.240 -0.015 -0.093 0.206 0.824 0.140 RESID 64 (K): -1.050 0.018 -0.722 -0.335 0.334 0.167 RESID 65 (A): -1.733 -0.365 -0.848 -0.237 1.496 0.042 RESID 66 (L): 0.674 0.377 -0.012 -1.842 0.779 0.293 RESID 67 (N): 1.863 -0.039 -0.512 0.772 0.433 0.330 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 61 Average Difference: 0.259 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 68 Average Difference: 0.018 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 62 Average Difference: -0.196 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 68 Average Difference: -0.089 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 4.377 ppm Count: 68 Average Difference: -1.560 +/- 4.120 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 61 Average Difference: -0.072 +/- 0.380 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 5.184 -0.683 RESID 0 (M): C 176.102 176.102 173.893 2.209 RESID 0 (M): CA 55.781 55.781 54.185 1.596 RESID 0 (M): CB 33.455 33.455 34.285 -0.830 RESID 1 (K): N 124.708 124.708 121.961 2.747 RESID 1 (K): HA 4.638 4.638 4.798 -0.160 RESID 1 (K): CA 54.486 54.486 54.716 -0.230 RESID 1 (K): CB 32.808 32.808 32.282 0.526 RESID 1 (K): H 8.503 8.503 8.353 0.150 RESID 2 (P): HA 4.484 4.484 4.413 0.071 RESID 2 (P): C 177.031 177.031 176.655 0.376 RESID 2 (P): CA 63.200 63.200 63.072 0.129 RESID 2 (P): CB 32.161 32.161 32.325 -0.164 RESID 3 (V): N 120.641 120.641 121.827 -1.186 RESID 3 (V): HA 4.119 4.119 3.802 0.317 RESID 3 (V): C 176.393 176.393 175.714 0.679 RESID 3 (V): CA 62.495 62.495 63.030 -0.535 RESID 3 (V): CB 33.100 33.100 32.110 0.990 RESID 3 (V): H 8.290 8.290 8.022 0.268 RESID 4 (S): N 119.097 119.097 112.684 6.413 RESID 4 (S): HA 4.470 4.470 4.384 0.086 RESID 4 (S): C 174.617 174.617 173.532 1.085 RESID 4 (S): CA 58.369 58.369 58.560 -0.191 RESID 4 (S): CB 64.187 64.187 63.589 0.598 RESID 4 (S): H 8.349 8.349 8.069 0.280 RESID 5 (L): N 124.723 124.723 122.297 2.426 RESID 5 (L): HA 4.380 4.380 4.238 0.142 RESID 5 (L): C 177.355 177.355 177.808 -0.453 RESID 5 (L): CA 55.388 55.388 56.924 -1.536 RESID 5 (L): CB 42.515 42.515 42.260 0.255 RESID 5 (L): H 8.339 8.339 8.335 0.004 RESID 6 (S): N 115.926 115.926 115.446 0.480 RESID 6 (S): HA 4.414 4.414 4.631 -0.217 RESID 6 (S): C 174.235 174.235 173.217 1.018 RESID 6 (S): CA 58.369 58.369 57.517 0.853 RESID 6 (S): CB 64.187 64.187 62.052 2.135 RESID 6 (S): H 8.199 8.199 8.271 -0.072 RESID 7 (Y): N 122.124 122.124 123.699 -1.575 RESID 7 (Y): HA 4.576 4.576 4.841 -0.265 RESID 7 (Y): C 175.530 175.530 174.564 0.966 RESID 7 (Y): CA 58.008 58.008 56.013 1.995 RESID 7 (Y): CB 38.969 38.969 39.835 -0.866 RESID 7 (Y): H 8.049 8.049 7.751 0.298 RESID 8 (R): N 121.947 121.947 119.484 2.463 RESID 8 (R): HA 4.326 4.326 4.131 0.195 RESID 8 (R): C 175.845 175.845 174.851 0.994 RESID 8 (R): CA 56.104 56.104 55.682 0.422 RESID 8 (R): CB 31.100 31.100 30.720 0.380 RESID 8 (R): H 8.177 8.177 8.338 -0.161 RESID 9 (C): N 120.943 120.943 120.430 0.513 RESID 9 (C): HA 4.954 4.954 4.562 0.392 RESID 9 (C): CA 53.127 53.127 56.847 -3.720 RESID 9 (C): CB 40.218 40.218 26.339 13.879 RESID 9 (C): H 8.173 8.173 8.389 -0.216 RESID 10 (P): HA 4.352 4.352 4.343 0.009 RESID 10 (P): C 177.347 177.347 176.775 0.572 RESID 10 (P): CA 64.859 64.859 63.821 1.038 RESID 10 (P): CB 32.508 32.508 32.265 0.243 RESID 11 (C): N 114.096 114.096 115.815 -1.719 RESID 11 (C): HA 4.725 4.725 4.531 0.194 RESID 11 (C): CA 53.429 53.429 58.070 -4.641 RESID 11 (C): CB 39.279 39.279 25.270 14.009 RESID 11 (C): H 8.232 8.232 8.131 0.101 RESID 12 (R): HA 4.069 4.069 3.985 0.084 RESID 12 (R): C 175.106 175.106 175.351 -0.245 RESID 12 (R): CA 57.000 57.000 57.212 -0.212 RESID 12 (R): CB 31.500 31.500 30.631 0.869 RESID 13 (F): N 116.259 116.259 117.534 -1.275 RESID 13 (F): HA 4.630 4.630 4.546 0.084 RESID 13 (F): C 174.227 174.227 173.615 0.612 RESID 13 (F): CA 55.971 55.971 56.228 -0.257 RESID 13 (F): CB 41.059 41.059 42.059 -1.000 RESID 13 (F): H 7.572 7.572 7.459 0.113 RESID 14 (F): N 119.623 119.623 117.968 1.655 RESID 14 (F): HA 4.936 4.936 5.017 -0.081 RESID 14 (F): C 175.496 175.496 175.199 0.297 RESID 14 (F): CA 56.147 56.147 56.510 -0.363 RESID 14 (F): CB 41.544 41.544 42.386 -0.842 RESID 14 (F): H 8.450 8.450 8.335 0.115 RESID 15 (E): N 122.147 122.147 121.098 1.049 RESID 15 (E): HA 4.635 4.635 4.699 -0.064 RESID 15 (E): C 176.990 176.990 175.300 1.690 RESID 15 (E): CA 55.780 55.780 54.980 0.800 RESID 15 (E): CB 31.109 31.109 32.445 -1.336 RESID 15 (E): H 8.956 8.956 9.004 -0.048 RESID 16 (S): N 119.943 119.943 114.575 5.368 RESID 16 (S): HA 4.598 4.598 4.389 0.209 RESID 16 (S): C 174.385 174.385 173.128 1.257 RESID 16 (S): CA 59.799 59.799 57.340 2.458 RESID 16 (S): CB 64.517 64.517 63.952 0.565 RESID 16 (S): H 8.943 8.943 8.201 0.742 RESID 17 (H): N 119.124 119.124 118.323 0.801 RESID 17 (H): HA 4.700 4.700 4.386 0.314 RESID 17 (H): C 174.567 174.567 173.726 0.841 RESID 17 (H): CA 56.751 56.751 56.307 0.444 RESID 17 (H): CB 29.896 29.896 27.198 2.699 RESID 17 (H): H 8.649 8.649 8.501 0.148 RESID 18 (V): N 121.960 121.960 119.881 2.079 RESID 18 (V): HA 4.157 4.157 4.269 -0.112 RESID 18 (V): C 175.140 175.140 174.842 0.298 RESID 18 (V): CA 61.928 61.928 61.557 0.371 RESID 18 (V): CB 33.700 33.700 32.754 0.946 RESID 18 (V): H 7.876 7.876 8.028 -0.152 RESID 19 (A): N 132.226 132.226 128.503 3.723 RESID 19 (A): HA 4.515 4.515 4.697 -0.182 RESID 19 (A): C 178.060 178.060 177.255 0.805 RESID 19 (A): CA 51.500 51.500 50.246 1.254 RESID 19 (A): CB 18.884 18.884 20.639 -1.755 RESID 19 (A): H 8.843 8.843 8.654 0.189 RESID 20 (R): N 125.791 125.791 124.006 1.785 RESID 20 (R): HA 2.837 2.837 2.860 -0.023 RESID 20 (R): C 178.459 178.459 176.095 2.364 RESID 20 (R): CA 58.639 58.639 57.772 0.867 RESID 20 (R): CB 28.925 28.925 29.306 -0.381 RESID 20 (R): H 8.196 8.196 8.083 0.113 RESID 21 (A): N 117.396 117.396 117.187 0.209 RESID 21 (A): HA 4.082 4.082 4.146 -0.064 RESID 21 (A): C 177.745 177.745 177.633 0.112 RESID 21 (A): CA 53.809 53.809 53.510 0.299 RESID 21 (A): CB 18.884 18.884 19.168 -0.284 RESID 21 (A): H 8.309 8.309 7.857 0.452 RESID 22 (N): N 113.201 113.201 114.933 -1.732 RESID 22 (N): HA 4.974 4.974 4.737 0.237 RESID 22 (N): C 174.999 174.999 174.561 0.438 RESID 22 (N): CA 52.590 52.590 53.160 -0.570 RESID 22 (N): CB 39.900 39.900 39.389 0.511 RESID 22 (N): H 7.796 7.796 7.969 -0.173 RESID 23 (V): N 117.829 117.829 114.937 2.892 RESID 23 (V): HA 4.488 4.488 4.734 -0.246 RESID 23 (V): C 174.393 174.393 174.843 -0.450 RESID 23 (V): CA 62.250 62.250 60.647 1.603 RESID 23 (V): CB 33.700 33.700 34.252 -0.552 RESID 23 (V): H 7.477 7.477 7.123 0.354 RESID 24 (K): N 123.962 123.962 121.899 2.063 RESID 24 (K): HA 4.480 4.480 4.512 -0.032 RESID 24 (K): C 175.090 175.090 177.057 -1.967 RESID 24 (K): CA 56.104 56.104 56.460 -0.356 RESID 24 (K): CB 35.396 35.396 33.527 1.869 RESID 24 (K): H 9.276 9.276 8.811 0.465 RESID 25 (H): N 115.921 115.921 118.597 -2.676 RESID 25 (H): HA 4.703 4.703 4.832 -0.129 RESID 25 (H): C 173.364 173.364 172.714 0.650 RESID 25 (H): CA 55.781 55.781 56.354 -0.573 RESID 25 (H): CB 32.161 32.161 32.284 -0.123 RESID 25 (H): H 7.964 7.964 7.795 0.169 RESID 26 (L): N 122.215 122.215 125.261 -3.046 RESID 26 (L): HA 4.968 4.968 5.246 -0.278 RESID 26 (L): C 175.720 175.720 175.735 -0.015 RESID 26 (L): CA 55.457 55.457 53.385 2.072 RESID 26 (L): CB 45.594 45.594 45.911 -0.317 RESID 26 (L): H 8.076 8.076 8.424 -0.348 RESID 27 (K): N 122.738 122.738 119.446 3.292 RESID 27 (K): HA 4.769 4.769 4.547 0.222 RESID 27 (K): C 173.953 173.953 174.802 -0.849 RESID 27 (K): CA 55.130 55.130 55.165 -0.035 RESID 27 (K): CB 36.300 36.300 35.834 0.466 RESID 27 (K): H 9.113 9.113 8.803 0.310 RESID 28 (I): N 122.212 122.212 123.091 -0.879 RESID 28 (I): HA 4.776 4.776 4.435 0.341 RESID 28 (I): C 175.895 175.895 175.685 0.210 RESID 28 (I): CA 60.200 60.200 59.918 0.282 RESID 28 (I): CB 39.200 39.200 37.330 1.870 RESID 28 (I): H 8.535 8.535 8.602 -0.067 RESID 29 (L): N 128.977 128.977 132.405 -3.428 RESID 29 (L): HA 4.715 4.715 4.668 0.047 RESID 29 (L): C 175.438 175.438 174.487 0.951 RESID 29 (L): CA 54.100 54.100 53.340 0.760 RESID 29 (L): CB 44.132 44.132 42.680 1.452 RESID 29 (L): H 9.137 9.137 8.499 0.638 RESID 30 (N): N 124.331 124.331 123.301 1.030 RESID 30 (N): HA 5.145 5.145 4.971 0.174 RESID 30 (N): C 174.335 174.335 174.874 -0.539 RESID 30 (N): CA 52.413 52.413 50.944 1.470 RESID 30 (N): CB 39.600 39.600 38.183 1.417 RESID 30 (N): H 8.824 8.824 8.387 0.437 RESID 31 (T): N 118.685 118.685 114.858 3.827 RESID 31 (T): HA 4.796 4.796 4.742 0.054 RESID 31 (T): CA 59.600 59.600 59.218 0.382 RESID 31 (T): CB 70.459 70.459 68.756 1.703 RESID 31 (T): H 8.456 8.456 7.829 0.627 RESID 32 (P): HA 4.290 4.290 4.302 -0.012 RESID 32 (P): C 177.197 177.197 177.198 -0.001 RESID 32 (P): CA 64.841 64.841 65.057 -0.216 RESID 32 (P): CB 32.170 32.170 31.873 0.297 RESID 33 (N): N 112.484 112.484 114.178 -1.694 RESID 33 (N): HA 4.482 4.482 4.768 -0.286 RESID 33 (N): C 174.526 174.526 174.798 -0.272 RESID 33 (N): CA 54.945 54.945 53.256 1.689 RESID 33 (N): CB 38.632 38.632 38.511 0.121 RESID 33 (N): H 8.470 8.470 8.552 -0.082 RESID 34 (C): N 116.720 116.720 116.538 0.182 RESID 34 (C): HA 4.927 4.927 4.578 0.349 RESID 34 (C): C 173.762 173.762 172.592 1.170 RESID 34 (C): CA 54.810 54.810 56.916 -2.106 RESID 34 (C): CB 44.100 44.100 29.642 14.458 RESID 34 (C): H 7.663 7.663 7.499 0.164 RESID 35 (A): N 125.254 125.254 122.066 3.188 RESID 35 (A): HA 4.297 4.297 4.560 -0.263 RESID 35 (A): C 176.882 176.882 176.141 0.741 RESID 35 (A): CA 52.413 52.413 51.051 1.361 RESID 35 (A): CB 18.968 18.968 20.252 -1.284 RESID 35 (A): H 8.449 8.449 8.196 0.253 RESID 36 (L): N 122.078 122.078 119.574 2.504 RESID 36 (L): HA 4.401 4.401 4.690 -0.289 RESID 36 (L): C 176.442 176.442 176.244 0.198 RESID 36 (L): CA 56.751 56.751 54.675 2.076 RESID 36 (L): CB 42.465 42.465 42.980 -0.515 RESID 36 (L): H 8.073 8.073 8.195 -0.122 RESID 37 (Q): N 121.790 121.790 125.055 -3.265 RESID 37 (Q): HA 4.748 4.748 4.772 -0.024 RESID 37 (Q): C 173.804 173.804 174.761 -0.957 RESID 37 (Q): CA 54.400 54.400 53.357 1.043 RESID 37 (Q): CB 32.463 32.463 31.916 0.547 RESID 37 (Q): H 8.397 8.397 9.138 -0.741 RESID 38 (I): N 123.702 123.702 124.691 -0.989 RESID 38 (I): HA 4.745 4.745 4.363 0.382 RESID 38 (I): C 174.808 174.808 175.130 -0.322 RESID 38 (I): CA 60.950 60.950 59.393 1.557 RESID 38 (I): CB 39.600 39.600 37.000 2.600 RESID 38 (I): H 9.213 9.213 8.929 0.284 RESID 39 (V): N 125.930 125.930 129.636 -3.706 RESID 39 (V): HA 5.016 5.016 4.298 0.718 RESID 39 (V): C 174.741 174.741 173.927 0.814 RESID 39 (V): CA 60.950 60.950 61.446 -0.496 RESID 39 (V): CB 34.426 34.426 32.486 1.940 RESID 39 (V): H 9.056 9.056 8.372 0.684 RESID 40 (A): N 127.551 127.551 130.907 -3.356 RESID 40 (A): HA 5.332 5.332 5.350 -0.018 RESID 40 (A): C 175.948 175.948 175.690 0.258 RESID 40 (A): CA 50.280 50.280 49.884 0.396 RESID 40 (A): CB 24.063 24.063 23.182 0.881 RESID 40 (A): H 9.335 9.335 9.382 -0.047 RESID 41 (R): N 118.658 118.658 121.681 -3.023 RESID 41 (R): HA 5.219 5.219 5.142 0.077 RESID 41 (R): C 176.310 176.310 175.641 0.669 RESID 41 (R): CA 54.100 54.100 53.069 1.031 RESID 41 (R): CB 32.428 32.428 31.959 0.469 RESID 41 (R): H 8.511 8.511 9.146 -0.635 RESID 42 (L): N 125.307 125.307 125.288 0.019 RESID 42 (L): HA 4.926 4.926 4.620 0.306 RESID 42 (L): C 178.475 178.475 178.207 0.268 RESID 42 (L): CA 54.329 54.329 55.656 -1.327 RESID 42 (L): CB 41.497 41.497 42.117 -0.620 RESID 42 (L): H 9.038 9.038 9.107 -0.069 RESID 43 (K): N 120.597 120.597 123.900 -3.303 RESID 43 (K): HA 3.833 3.833 4.017 -0.184 RESID 43 (K): C 178.342 178.342 178.236 0.106 RESID 43 (K): CA 59.340 59.340 59.891 -0.551 RESID 43 (K): CB 33.445 33.445 32.518 0.927 RESID 43 (K): H 8.480 8.480 8.788 -0.308 RESID 44 (N): N 114.812 114.812 116.350 -1.538 RESID 44 (N): HA 4.476 4.476 4.579 -0.103 RESID 44 (N): C 176.032 176.032 176.567 -0.535 RESID 44 (N): CA 55.780 55.780 55.111 0.669 RESID 44 (N): CB 37.507 37.507 37.680 -0.173 RESID 44 (N): H 8.725 8.725 8.418 0.307 RESID 45 (N): N 115.093 115.093 118.452 -3.359 RESID 45 (N): HA 4.738 4.738 4.598 0.140 RESID 45 (N): C 175.513 175.513 174.983 0.530 RESID 45 (N): CA 52.769 52.769 52.866 -0.097 RESID 45 (N): CB 39.211 39.211 38.719 0.492 RESID 45 (N): H 7.519 7.519 8.148 -0.629 RESID 46 (N): N 116.121 116.121 113.663 2.458 RESID 46 (N): HA 4.669 4.669 4.605 0.064 RESID 46 (N): C 174.816 174.816 173.843 0.973 RESID 46 (N): CA 54.800 54.800 54.731 0.069 RESID 46 (N): CB 39.279 39.279 37.607 1.672 RESID 46 (N): H 8.033 8.033 8.647 -0.614 RESID 47 (R): N 119.917 119.917 117.795 2.122 RESID 47 (R): HA 4.253 4.253 4.474 -0.221 RESID 47 (R): C 175.845 175.845 175.409 0.436 RESID 47 (R): CA 57.084 57.084 55.683 1.401 RESID 47 (R): CB 31.785 31.785 31.588 0.197 RESID 47 (R): H 7.981 7.981 8.017 -0.036 RESID 48 (Q): N 123.497 123.497 122.774 0.723 RESID 48 (Q): HA 5.242 5.242 5.121 0.121 RESID 48 (Q): C 175.629 175.629 175.024 0.605 RESID 48 (Q): CA 55.780 55.780 55.587 0.192 RESID 48 (Q): CB 31.190 31.190 30.098 1.092 RESID 48 (Q): H 8.737 8.737 8.464 0.273 RESID 49 (V): N 119.819 119.819 125.014 -5.195 RESID 49 (V): HA 4.773 4.773 4.475 0.298 RESID 49 (V): C 174.235 174.235 173.614 0.621 RESID 49 (V): CA 59.266 59.266 60.282 -1.016 RESID 49 (V): CB 36.000 36.000 36.013 -0.013 RESID 49 (V): H 9.150 9.150 9.163 -0.013 RESID 50 (C): N 120.721 120.721 125.389 -4.668 RESID 50 (C): HA 5.653 5.653 5.506 0.147 RESID 50 (C): C 174.078 174.078 175.472 -1.394 RESID 50 (C): CA 56.428 56.428 58.022 -1.594 RESID 50 (C): CB 45.270 45.270 27.156 18.114 RESID 50 (C): H 8.854 8.854 8.888 -0.034 RESID 51 (I): N 124.038 124.038 123.462 0.576 RESID 51 (I): HA 4.510 4.510 4.271 0.239 RESID 51 (I): C 174.775 174.775 174.826 -0.051 RESID 51 (I): CA 59.300 59.300 61.039 -1.739 RESID 51 (I): CB 39.603 39.603 39.593 0.010 RESID 51 (I): H 8.934 8.934 8.372 0.562 RESID 52 (D): N 127.393 127.393 123.553 3.840 RESID 52 (D): HA 3.745 3.745 4.201 -0.456 RESID 52 (D): CA 51.890 51.890 50.658 1.232 RESID 52 (D): CB 43.162 43.162 42.280 0.882 RESID 52 (D): H 8.098 8.098 8.221 -0.123 RESID 53 (P): HA 4.085 4.085 4.224 -0.139 RESID 53 (P): C 176.500 176.500 176.012 0.488 RESID 53 (P): CA 64.510 64.510 63.173 1.337 RESID 53 (P): CB 32.272 32.272 31.093 1.179 RESID 54 (K): N 116.899 116.899 116.983 -0.084 RESID 54 (K): HA 4.205 4.205 4.292 -0.087 RESID 54 (K): C 176.791 176.791 177.078 -0.287 RESID 54 (K): CA 55.700 55.700 56.097 -0.397 RESID 54 (K): CB 30.800 30.800 32.750 -1.950 RESID 54 (K): H 8.129 8.129 7.202 0.927 RESID 55 (C): N 119.988 119.988 119.972 0.016 RESID 55 (C): HA 4.397 4.397 4.455 -0.058 RESID 55 (C): CA 57.075 57.075 57.733 -0.658 RESID 55 (C): CB 41.544 41.544 28.128 13.416 RESID 55 (C): H 7.989 7.989 7.571 0.418 RESID 56 (K): HA 4.127 4.127 4.192 -0.065 RESID 56 (K): C 178.326 178.326 177.774 0.552 RESID 56 (K): CA 60.600 60.600 58.830 1.770 RESID 56 (K): CB 32.800 32.800 32.595 0.205 RESID 57 (W): N 114.860 114.860 117.269 -2.409 RESID 57 (W): HA 4.905 4.905 4.673 0.232 RESID 57 (W): C 177.803 177.803 177.731 0.072 RESID 57 (W): CA 56.240 56.240 57.959 -1.719 RESID 57 (W): CB 28.925 28.925 27.683 1.242 RESID 57 (W): H 7.274 7.274 7.800 -0.526 RESID 58 (C): N 121.960 121.960 117.702 4.258 RESID 58 (C): HA 3.917 3.917 3.402 0.515 RESID 58 (C): C 175.480 175.480 177.106 -1.626 RESID 58 (C): CA 64.835 64.835 60.440 4.395 RESID 58 (C): CB 36.367 36.367 25.313 11.054 RESID 58 (C): H 7.780 7.780 7.174 0.606 RESID 59 (Q): N 119.203 119.203 121.768 -2.565 RESID 59 (Q): HA 3.947 3.947 3.931 0.016 RESID 59 (Q): C 178.152 178.152 178.069 0.083 RESID 59 (Q): CA 59.663 59.663 59.174 0.489 RESID 59 (Q): CB 27.972 27.972 28.425 -0.453 RESID 59 (Q): H 8.073 8.073 7.780 0.293 RESID 60 (E): N 118.831 118.831 119.347 -0.516 RESID 60 (E): HA 4.121 4.121 4.081 0.040 RESID 60 (E): C 178.367 178.367 178.977 -0.610 RESID 60 (E): CA 59.340 59.340 58.914 0.426 RESID 60 (E): CB 29.896 29.896 29.800 0.096 RESID 60 (E): H 8.085 8.085 7.709 0.376 RESID 61 (Y): N 118.802 118.802 121.550 -2.748 RESID 61 (Y): HA 4.330 4.330 4.211 0.119 RESID 61 (Y): C 177.629 177.629 176.931 0.698 RESID 61 (Y): CA 61.281 61.281 61.058 0.223 RESID 61 (Y): CB 38.956 38.956 38.247 0.709 RESID 61 (Y): H 7.666 7.666 8.303 -0.637 RESID 62 (L): N 119.351 119.351 119.765 -0.414 RESID 62 (L): HA 3.867 3.867 3.678 0.189 RESID 62 (L): C 178.724 178.724 179.209 -0.485 RESID 62 (L): CA 57.619 57.619 58.015 -0.396 RESID 62 (L): CB 42.190 42.190 41.425 0.765 RESID 62 (L): H 8.275 8.275 8.275 0.000 RESID 63 (E): N 118.049 118.049 117.623 0.426 RESID 63 (E): HA 3.997 3.997 4.022 -0.025 RESID 63 (E): C 178.649 178.649 178.987 -0.338 RESID 63 (E): CA 59.143 59.143 58.946 0.197 RESID 63 (E): CB 29.896 29.896 29.039 0.857 RESID 63 (E): H 8.066 8.066 7.722 0.344 RESID 64 (K): N 117.297 117.297 118.542 -1.245 RESID 64 (K): HA 4.228 4.228 4.143 0.085 RESID 64 (K): C 178.085 178.085 179.057 -0.972 RESID 64 (K): CA 57.820 57.820 58.850 -1.030 RESID 64 (K): CB 32.808 32.808 32.661 0.147 RESID 64 (K): H 7.572 7.572 7.613 -0.041 RESID 65 (A): N 121.570 121.570 122.473 -0.903 RESID 65 (A): HA 4.174 4.174 4.376 -0.202 RESID 65 (A): C 178.707 178.707 179.404 -0.697 RESID 65 (A): CA 53.800 53.800 53.988 -0.188 RESID 65 (A): CB 19.534 19.534 18.129 1.405 RESID 65 (A): H 7.964 7.964 8.056 -0.092 RESID 66 (L): N 117.399 117.399 116.507 0.892 RESID 66 (L): HA 4.325 4.325 3.948 0.377 RESID 66 (L): C 177.264 177.264 177.607 -0.343 RESID 66 (L): CA 55.457 55.457 57.266 -1.809 RESID 66 (L): CB 42.500 42.500 41.812 0.688 RESID 66 (L): H 7.888 7.888 7.625 0.263 RESID 67 (N): N 118.846 118.846 116.889 1.957 RESID 67 (N): HA 4.770 4.770 4.779 -0.009 RESID 67 (N): C 174.094 174.094 174.385 -0.291 RESID 67 (N): CA 53.434 53.434 52.587 0.848 RESID 67 (N): CB 39.279 39.279 39.113 0.166 RESID 67 (N): H 7.959 7.959 7.644 0.315 N HA C CA CB H RESID 1 (K): 2.747 -0.160 ----- -0.230 0.526 0.150 RESID 2 (P): ----- 0.071 0.376 0.129 -0.164 ----- RESID 3 (V): -1.186 0.317 0.679 -0.535 0.990 0.268 RESID 4 (S): 6.413 0.086 1.085 -0.191 0.598 0.280 RESID 5 (L): 2.426 0.142 -0.453 -1.536 0.255 0.004 RESID 6 (S): 0.480 -0.217 1.018 0.853 2.135 -0.072 RESID 7 (Y): -1.575 -0.265 0.966 1.995 -0.866 0.298 RESID 8 (R): 2.463 0.195 0.994 0.422 0.380 -0.161 RESID 9 (C): 0.513 0.392 ----- -3.720 13.879 -0.216 RESID 10 (P): ----- 0.009 0.572 1.038 0.243 ----- RESID 11 (C): -1.719 0.194 ----- -4.641 14.009 0.101 RESID 12 (R): ----- 0.084 -0.245 -0.212 0.869 ----- RESID 13 (F): -1.275 0.084 0.612 -0.257 -1.000 0.113 RESID 14 (F): 1.655 -0.081 0.297 -0.363 -0.842 0.115 RESID 15 (E): 1.049 -0.064 1.690 0.800 -1.336 -0.048 RESID 16 (S): 5.368 0.209 1.257 2.458 0.565 0.742 RESID 17 (H): 0.801 0.314 0.841 0.444 2.699 0.148 RESID 18 (V): 2.079 -0.112 0.298 0.371 0.946 -0.152 RESID 19 (A): 3.723 -0.182 0.805 1.254 -1.755 0.189 RESID 20 (R): 1.785 -0.023 2.364 0.867 -0.381 0.113 RESID 21 (A): 0.209 -0.064 0.112 0.299 -0.284 0.452 RESID 22 (N): -1.732 0.237 0.438 -0.570 0.511 -0.173 RESID 23 (V): 2.892 -0.246 -0.450 1.603 -0.552 0.354 RESID 24 (K): 2.063 -0.032 -1.967 -0.356 1.869 0.465 RESID 25 (H): -2.676 -0.129 0.650 -0.573 -0.123 0.169 RESID 26 (L): -3.046 -0.278 -0.015 2.072 -0.317 -0.348 RESID 27 (K): 3.292 0.222 -0.849 -0.035 0.466 0.310 RESID 28 (I): -0.879 0.341 0.210 0.282 1.870 -0.067 RESID 29 (L): -3.428 0.047 0.951 0.760 1.452 0.638 RESID 30 (N): 1.030 0.174 -0.539 1.470 1.417 0.437 RESID 31 (T): 3.827 0.054 ----- 0.382 1.703 0.627 RESID 32 (P): ----- -0.012 -0.001 -0.216 0.297 ----- RESID 33 (N): -1.694 -0.286 -0.272 1.689 0.121 -0.082 RESID 34 (C): 0.182 0.349 1.170 -2.106 14.458 0.164 RESID 35 (A): 3.188 -0.263 0.741 1.361 -1.284 0.253 RESID 36 (L): 2.504 -0.289 0.198 2.076 -0.515 -0.122 RESID 37 (Q): -3.265 -0.024 -0.957 1.043 0.547 -0.741 RESID 38 (I): -0.989 0.382 -0.322 1.557 2.600 0.284 RESID 39 (V): -3.706 0.718 0.814 -0.496 1.940 0.684 RESID 40 (A): -3.356 -0.018 0.258 0.396 0.881 -0.047 RESID 41 (R): -3.023 0.077 0.669 1.031 0.469 -0.635 RESID 42 (L): 0.019 0.306 0.268 -1.327 -0.620 -0.069 RESID 43 (K): -3.303 -0.184 0.106 -0.551 0.927 -0.308 RESID 44 (N): -1.538 -0.103 -0.535 0.669 -0.173 0.307 RESID 45 (N): -3.359 0.140 0.530 -0.097 0.492 -0.629 RESID 46 (N): 2.458 0.064 0.973 0.069 1.672 -0.614 RESID 47 (R): 2.122 -0.221 0.436 1.401 0.197 -0.036 RESID 48 (Q): 0.723 0.121 0.605 0.192 1.092 0.273 RESID 49 (V): -5.195 0.298 0.621 -1.016 -0.013 -0.013 RESID 50 (C): -4.668 0.147 -1.394 -1.594 18.114 -0.034 RESID 51 (I): 0.576 0.239 -0.051 -1.739 0.010 0.562 RESID 52 (D): 3.840 -0.456 ----- 1.232 0.882 -0.123 RESID 53 (P): ----- -0.139 0.488 1.337 1.179 ----- RESID 54 (K): -0.084 -0.087 -0.287 -0.397 -1.950 0.927 RESID 55 (C): 0.016 -0.058 ----- -0.658 13.416 0.418 RESID 56 (K): ----- -0.065 0.552 1.770 0.205 ----- RESID 57 (W): -2.409 0.232 0.072 -1.719 1.242 -0.526 RESID 58 (C): 4.258 0.515 -1.626 4.395 11.054 0.606 RESID 59 (Q): -2.565 0.016 0.083 0.489 -0.453 0.293 RESID 60 (E): -0.516 0.040 -0.610 0.426 0.096 0.376 RESID 61 (Y): -2.748 0.119 0.698 0.223 0.709 -0.637 RESID 62 (L): -0.414 0.189 -0.485 -0.396 0.765 0.000 RESID 63 (E): 0.426 -0.025 -0.338 0.197 0.857 0.344 RESID 64 (K): -1.245 0.085 -0.972 -1.030 0.147 -0.041 RESID 65 (A): -0.903 -0.202 -0.697 -0.188 1.405 -0.092 RESID 66 (L): 0.892 0.377 -0.343 -1.809 0.688 0.263 RESID 67 (N): 1.957 -0.009 -0.291 0.848 0.166 0.315 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 61 Average Difference: -0.090 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 68 Average Difference: -0.038 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 62 Average Difference: -0.226 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 68 Average Difference: -0.190 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 4.370 ppm Count: 68 Average Difference: -1.626 +/- 4.086 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 61 Average Difference: -0.099 +/- 0.361 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.612 -0.111 RESID 0 (M): C 176.102 176.102 175.858 0.244 RESID 0 (M): CA 55.781 55.781 55.221 0.560 RESID 0 (M): CB 33.455 33.455 33.194 0.261 RESID 1 (K): N 124.708 124.708 126.422 -1.714 RESID 1 (K): HA 4.638 4.638 4.775 -0.137 RESID 1 (K): CA 54.486 54.486 54.664 -0.178 RESID 1 (K): CB 32.808 32.808 31.489 1.319 RESID 1 (K): H 8.503 8.503 8.098 0.405 RESID 2 (P): HA 4.484 4.484 4.169 0.315 RESID 2 (P): C 177.031 177.031 176.828 0.203 RESID 2 (P): CA 63.200 63.200 65.223 -2.023 RESID 2 (P): CB 32.161 32.161 31.458 0.703 RESID 3 (V): N 120.641 120.641 113.619 7.022 RESID 3 (V): HA 4.119 4.119 4.283 -0.164 RESID 3 (V): C 176.393 176.393 175.475 0.918 RESID 3 (V): CA 62.495 62.495 61.683 0.812 RESID 3 (V): CB 33.100 33.100 31.645 1.455 RESID 3 (V): H 8.290 8.290 7.519 0.771 RESID 4 (S): N 119.097 119.097 120.116 -1.019 RESID 4 (S): HA 4.470 4.470 4.418 0.052 RESID 4 (S): C 174.617 174.617 174.946 -0.329 RESID 4 (S): CA 58.369 58.369 58.755 -0.386 RESID 4 (S): CB 64.187 64.187 63.747 0.440 RESID 4 (S): H 8.349 8.349 8.520 -0.171 RESID 5 (L): N 124.723 124.723 121.018 3.705 RESID 5 (L): HA 4.380 4.380 4.184 0.196 RESID 5 (L): C 177.355 177.355 175.294 2.061 RESID 5 (L): CA 55.388 55.388 55.192 0.196 RESID 5 (L): CB 42.515 42.515 42.782 -0.267 RESID 5 (L): H 8.339 8.339 7.932 0.407 RESID 6 (S): N 115.926 115.926 117.782 -1.856 RESID 6 (S): HA 4.414 4.414 4.376 0.038 RESID 6 (S): C 174.235 174.235 173.128 1.107 RESID 6 (S): CA 58.369 58.369 59.241 -0.872 RESID 6 (S): CB 64.187 64.187 62.917 1.270 RESID 6 (S): H 8.199 8.199 8.340 -0.141 RESID 7 (Y): N 122.124 122.124 122.070 0.054 RESID 7 (Y): HA 4.576 4.576 4.753 -0.177 RESID 7 (Y): C 175.530 175.530 173.721 1.809 RESID 7 (Y): CA 58.008 58.008 56.357 1.651 RESID 7 (Y): CB 38.969 38.969 39.537 -0.568 RESID 7 (Y): H 8.049 8.049 7.846 0.203 RESID 8 (R): N 121.947 121.947 119.779 2.168 RESID 8 (R): HA 4.326 4.326 4.335 -0.009 RESID 8 (R): C 175.845 175.845 175.799 0.046 RESID 8 (R): CA 56.104 56.104 55.039 1.065 RESID 8 (R): CB 31.100 31.100 31.769 -0.669 RESID 8 (R): H 8.177 8.177 8.329 -0.152 RESID 9 (C): N 120.943 120.943 120.352 0.591 RESID 9 (C): HA 4.954 4.954 4.455 0.499 RESID 9 (C): CA 53.127 53.127 57.142 -4.015 RESID 9 (C): CB 40.218 40.218 25.428 14.790 RESID 9 (C): H 8.173 8.173 8.486 -0.313 RESID 10 (P): HA 4.352 4.352 4.482 -0.130 RESID 10 (P): C 177.347 177.347 176.634 0.713 RESID 10 (P): CA 64.859 64.859 63.947 0.912 RESID 10 (P): CB 32.508 32.508 32.414 0.094 RESID 11 (C): N 114.096 114.096 120.150 -6.054 RESID 11 (C): HA 4.725 4.725 4.057 0.668 RESID 11 (C): CA 53.429 53.429 57.349 -3.920 RESID 11 (C): CB 39.279 39.279 25.352 13.928 RESID 11 (C): H 8.232 8.232 7.983 0.249 RESID 12 (R): HA 4.069 4.069 4.305 -0.236 RESID 12 (R): C 175.106 175.106 175.346 -0.240 RESID 12 (R): CA 57.000 57.000 56.249 0.751 RESID 12 (R): CB 31.500 31.500 30.558 0.942 RESID 13 (F): N 116.259 116.259 117.096 -0.837 RESID 13 (F): HA 4.630 4.630 4.688 -0.058 RESID 13 (F): C 174.227 174.227 172.997 1.230 RESID 13 (F): CA 55.971 55.971 55.844 0.127 RESID 13 (F): CB 41.059 41.059 40.588 0.471 RESID 13 (F): H 7.572 7.572 6.774 0.798 RESID 14 (F): N 119.623 119.623 117.892 1.731 RESID 14 (F): HA 4.936 4.936 4.717 0.219 RESID 14 (F): C 175.496 175.496 174.236 1.260 RESID 14 (F): CA 56.147 56.147 56.733 -0.586 RESID 14 (F): CB 41.544 41.544 42.031 -0.487 RESID 14 (F): H 8.450 8.450 8.187 0.263 RESID 15 (E): N 122.147 122.147 120.872 1.275 RESID 15 (E): HA 4.635 4.635 4.698 -0.063 RESID 15 (E): C 176.990 176.990 176.077 0.913 RESID 15 (E): CA 55.780 55.780 54.314 1.466 RESID 15 (E): CB 31.109 31.109 32.187 -1.078 RESID 15 (E): H 8.956 8.956 8.874 0.082 RESID 16 (S): N 119.943 119.943 118.055 1.888 RESID 16 (S): HA 4.598 4.598 4.315 0.283 RESID 16 (S): C 174.385 174.385 174.537 -0.152 RESID 16 (S): CA 59.799 59.799 60.365 -0.566 RESID 16 (S): CB 64.517 64.517 63.541 0.976 RESID 16 (S): H 8.943 8.943 8.678 0.265 RESID 17 (H): N 119.124 119.124 119.005 0.119 RESID 17 (H): HA 4.700 4.700 4.898 -0.198 RESID 17 (H): C 174.567 174.567 173.808 0.759 RESID 17 (H): CA 56.751 56.751 54.075 2.676 RESID 17 (H): CB 29.896 29.896 29.105 0.791 RESID 17 (H): H 8.649 8.649 8.016 0.633 RESID 18 (V): N 121.960 121.960 123.560 -1.600 RESID 18 (V): HA 4.157 4.157 4.270 -0.113 RESID 18 (V): C 175.140 175.140 174.766 0.374 RESID 18 (V): CA 61.928 61.928 61.927 0.001 RESID 18 (V): CB 33.700 33.700 33.206 0.494 RESID 18 (V): H 7.876 7.876 8.129 -0.253 RESID 19 (A): N 132.226 132.226 129.263 2.963 RESID 19 (A): HA 4.515 4.515 4.838 -0.323 RESID 19 (A): C 178.060 178.060 177.423 0.637 RESID 19 (A): CA 51.500 51.500 50.093 1.407 RESID 19 (A): CB 18.884 18.884 20.454 -1.570 RESID 19 (A): H 8.843 8.843 8.666 0.177 RESID 20 (R): N 125.791 125.791 123.708 2.083 RESID 20 (R): HA 2.837 2.837 2.877 -0.040 RESID 20 (R): C 178.459 178.459 176.582 1.877 RESID 20 (R): CA 58.639 58.639 57.842 0.797 RESID 20 (R): CB 28.925 28.925 29.281 -0.356 RESID 20 (R): H 8.196 8.196 8.190 0.006 RESID 21 (A): N 117.396 117.396 119.155 -1.759 RESID 21 (A): HA 4.082 4.082 4.129 -0.047 RESID 21 (A): C 177.745 177.745 176.708 1.037 RESID 21 (A): CA 53.809 53.809 53.546 0.263 RESID 21 (A): CB 18.884 18.884 19.226 -0.342 RESID 21 (A): H 8.309 8.309 7.982 0.327 RESID 22 (N): N 113.201 113.201 113.419 -0.218 RESID 22 (N): HA 4.974 4.974 4.723 0.251 RESID 22 (N): C 174.999 174.999 174.170 0.829 RESID 22 (N): CA 52.590 52.590 52.607 -0.017 RESID 22 (N): CB 39.900 39.900 39.137 0.763 RESID 22 (N): H 7.796 7.796 7.965 -0.169 RESID 23 (V): N 117.829 117.829 113.296 4.533 RESID 23 (V): HA 4.488 4.488 4.803 -0.315 RESID 23 (V): C 174.393 174.393 175.229 -0.836 RESID 23 (V): CA 62.250 62.250 60.615 1.635 RESID 23 (V): CB 33.700 33.700 34.894 -1.194 RESID 23 (V): H 7.477 7.477 6.922 0.555 RESID 24 (K): N 123.962 123.962 122.008 1.954 RESID 24 (K): HA 4.480 4.480 4.605 -0.125 RESID 24 (K): C 175.090 175.090 176.909 -1.819 RESID 24 (K): CA 56.104 56.104 55.929 0.175 RESID 24 (K): CB 35.396 35.396 33.447 1.949 RESID 24 (K): H 9.276 9.276 8.492 0.784 RESID 25 (H): N 115.921 115.921 117.731 -1.810 RESID 25 (H): HA 4.703 4.703 4.709 -0.006 RESID 25 (H): C 173.364 173.364 172.501 0.863 RESID 25 (H): CA 55.781 55.781 56.035 -0.255 RESID 25 (H): CB 32.161 32.161 32.117 0.043 RESID 25 (H): H 7.964 7.964 7.637 0.327 RESID 26 (L): N 122.215 122.215 125.056 -2.841 RESID 26 (L): HA 4.968 4.968 5.096 -0.128 RESID 26 (L): C 175.720 175.720 175.508 0.212 RESID 26 (L): CA 55.457 55.457 53.268 2.189 RESID 26 (L): CB 45.594 45.594 45.760 -0.166 RESID 26 (L): H 8.076 8.076 8.303 -0.227 RESID 27 (K): N 122.738 122.738 119.224 3.514 RESID 27 (K): HA 4.769 4.769 4.595 0.174 RESID 27 (K): C 173.953 173.953 175.037 -1.084 RESID 27 (K): CA 55.130 55.130 54.623 0.507 RESID 27 (K): CB 36.300 36.300 35.455 0.845 RESID 27 (K): H 9.113 9.113 8.696 0.417 RESID 28 (I): N 122.212 122.212 122.682 -0.470 RESID 28 (I): HA 4.776 4.776 4.333 0.443 RESID 28 (I): C 175.895 175.895 176.069 -0.174 RESID 28 (I): CA 60.200 60.200 59.933 0.267 RESID 28 (I): CB 39.200 39.200 36.999 2.201 RESID 28 (I): H 8.535 8.535 8.647 -0.112 RESID 29 (L): N 128.977 128.977 131.668 -2.691 RESID 29 (L): HA 4.715 4.715 4.499 0.216 RESID 29 (L): C 175.438 175.438 175.823 -0.385 RESID 29 (L): CA 54.100 54.100 53.489 0.611 RESID 29 (L): CB 44.132 44.132 39.028 5.104 RESID 29 (L): H 9.137 9.137 8.329 0.808 RESID 30 (N): N 124.331 124.331 119.391 4.940 RESID 30 (N): HA 5.145 5.145 4.749 0.396 RESID 30 (N): C 174.335 174.335 175.057 -0.722 RESID 30 (N): CA 52.413 52.413 51.088 1.325 RESID 30 (N): CB 39.600 39.600 37.073 2.527 RESID 30 (N): H 8.824 8.824 7.842 0.982 RESID 31 (T): N 118.685 118.685 113.115 5.570 RESID 31 (T): HA 4.796 4.796 4.419 0.377 RESID 31 (T): CA 59.600 59.600 60.804 -1.204 RESID 31 (T): CB 70.459 70.459 68.688 1.771 RESID 31 (T): H 8.456 8.456 7.472 0.984 RESID 32 (P): HA 4.290 4.290 4.380 -0.090 RESID 32 (P): C 177.197 177.197 177.275 -0.078 RESID 32 (P): CA 64.841 64.841 64.665 0.176 RESID 32 (P): CB 32.170 32.170 31.788 0.382 RESID 33 (N): N 112.484 112.484 114.087 -1.603 RESID 33 (N): HA 4.482 4.482 4.775 -0.293 RESID 33 (N): C 174.526 174.526 174.455 0.071 RESID 33 (N): CA 54.945 54.945 53.757 1.188 RESID 33 (N): CB 38.632 38.632 39.157 -0.525 RESID 33 (N): H 8.470 8.470 8.550 -0.080 RESID 34 (C): N 116.720 116.720 115.736 0.984 RESID 34 (C): HA 4.927 4.927 4.707 0.220 RESID 34 (C): C 173.762 173.762 173.177 0.585 RESID 34 (C): CA 54.810 54.810 57.946 -3.136 RESID 34 (C): CB 44.100 44.100 30.893 13.207 RESID 34 (C): H 7.663 7.663 7.298 0.365 RESID 35 (A): N 125.254 125.254 122.126 3.128 RESID 35 (A): HA 4.297 4.297 4.594 -0.297 RESID 35 (A): C 176.882 176.882 175.688 1.194 RESID 35 (A): CA 52.413 52.413 51.255 1.157 RESID 35 (A): CB 18.968 18.968 20.326 -1.358 RESID 35 (A): H 8.449 8.449 8.270 0.179 RESID 36 (L): N 122.078 122.078 119.305 2.773 RESID 36 (L): HA 4.401 4.401 5.229 -0.828 RESID 36 (L): C 176.442 176.442 176.234 0.208 RESID 36 (L): CA 56.751 56.751 53.863 2.888 RESID 36 (L): CB 42.465 42.465 43.074 -0.609 RESID 36 (L): H 8.073 8.073 8.137 -0.064 RESID 37 (Q): N 121.790 121.790 125.494 -3.704 RESID 37 (Q): HA 4.748 4.748 4.768 -0.020 RESID 37 (Q): C 173.804 173.804 174.591 -0.787 RESID 37 (Q): CA 54.400 54.400 54.620 -0.220 RESID 37 (Q): CB 32.463 32.463 31.876 0.587 RESID 37 (Q): H 8.397 8.397 8.785 -0.388 RESID 38 (I): N 123.702 123.702 123.685 0.017 RESID 38 (I): HA 4.745 4.745 4.477 0.268 RESID 38 (I): C 174.808 174.808 175.277 -0.469 RESID 38 (I): CA 60.950 60.950 59.106 1.844 RESID 38 (I): CB 39.600 39.600 37.613 1.987 RESID 38 (I): H 9.213 9.213 9.021 0.192 RESID 39 (V): N 125.930 125.930 129.789 -3.859 RESID 39 (V): HA 5.016 5.016 4.455 0.561 RESID 39 (V): C 174.741 174.741 173.899 0.842 RESID 39 (V): CA 60.950 60.950 61.339 -0.389 RESID 39 (V): CB 34.426 34.426 33.407 1.019 RESID 39 (V): H 9.056 9.056 7.976 1.080 RESID 40 (A): N 127.551 127.551 130.516 -2.965 RESID 40 (A): HA 5.332 5.332 5.267 0.065 RESID 40 (A): C 175.948 175.948 175.552 0.396 RESID 40 (A): CA 50.280 50.280 49.715 0.565 RESID 40 (A): CB 24.063 24.063 23.205 0.858 RESID 40 (A): H 9.335 9.335 9.348 -0.013 RESID 41 (R): N 118.658 118.658 120.346 -1.688 RESID 41 (R): HA 5.219 5.219 5.164 0.055 RESID 41 (R): C 176.310 176.310 175.708 0.602 RESID 41 (R): CA 54.100 54.100 53.175 0.925 RESID 41 (R): CB 32.428 32.428 31.987 0.441 RESID 41 (R): H 8.511 8.511 9.008 -0.497 RESID 42 (L): N 125.307 125.307 124.663 0.644 RESID 42 (L): HA 4.926 4.926 4.680 0.246 RESID 42 (L): C 178.475 178.475 178.440 0.035 RESID 42 (L): CA 54.329 54.329 55.436 -1.107 RESID 42 (L): CB 41.497 41.497 42.218 -0.721 RESID 42 (L): H 9.038 9.038 8.950 0.088 RESID 43 (K): N 120.597 120.597 123.151 -2.554 RESID 43 (K): HA 3.833 3.833 4.015 -0.182 RESID 43 (K): C 178.342 178.342 178.633 -0.291 RESID 43 (K): CA 59.340 59.340 59.814 -0.474 RESID 43 (K): CB 33.445 33.445 32.477 0.968 RESID 43 (K): H 8.480 8.480 8.632 -0.152 RESID 44 (N): N 114.812 114.812 117.323 -2.511 RESID 44 (N): HA 4.476 4.476 4.534 -0.058 RESID 44 (N): C 176.032 176.032 176.713 -0.681 RESID 44 (N): CA 55.780 55.780 55.174 0.606 RESID 44 (N): CB 37.507 37.507 38.373 -0.867 RESID 44 (N): H 8.725 8.725 8.386 0.339 RESID 45 (N): N 115.093 115.093 118.041 -2.948 RESID 45 (N): HA 4.738 4.738 4.576 0.162 RESID 45 (N): C 175.513 175.513 175.466 0.047 RESID 45 (N): CA 52.769 52.769 53.022 -0.252 RESID 45 (N): CB 39.211 39.211 38.464 0.747 RESID 45 (N): H 7.519 7.519 8.186 -0.667 RESID 46 (N): N 116.121 116.121 114.807 1.314 RESID 46 (N): HA 4.669 4.669 4.569 0.100 RESID 46 (N): C 174.816 174.816 174.068 0.748 RESID 46 (N): CA 54.800 54.800 54.603 0.196 RESID 46 (N): CB 39.279 39.279 37.608 1.671 RESID 46 (N): H 8.033 8.033 8.408 -0.375 RESID 47 (R): N 119.917 119.917 119.005 0.912 RESID 47 (R): HA 4.253 4.253 4.205 0.048 RESID 47 (R): C 175.845 175.845 175.980 -0.135 RESID 47 (R): CA 57.084 57.084 56.762 0.322 RESID 47 (R): CB 31.785 31.785 30.675 1.110 RESID 47 (R): H 7.981 7.981 7.814 0.167 RESID 48 (Q): N 123.497 123.497 123.590 -0.093 RESID 48 (Q): HA 5.242 5.242 5.238 0.004 RESID 48 (Q): C 175.629 175.629 175.024 0.605 RESID 48 (Q): CA 55.780 55.780 55.541 0.239 RESID 48 (Q): CB 31.190 31.190 30.016 1.174 RESID 48 (Q): H 8.737 8.737 8.523 0.214 RESID 49 (V): N 119.819 119.819 125.433 -5.614 RESID 49 (V): HA 4.773 4.773 4.704 0.069 RESID 49 (V): C 174.235 174.235 173.601 0.634 RESID 49 (V): CA 59.266 59.266 60.528 -1.262 RESID 49 (V): CB 36.000 36.000 35.969 0.031 RESID 49 (V): H 9.150 9.150 9.012 0.138 RESID 50 (C): N 120.721 120.721 124.520 -3.799 RESID 50 (C): HA 5.653 5.653 5.500 0.153 RESID 50 (C): C 174.078 174.078 175.271 -1.193 RESID 50 (C): CA 56.428 56.428 57.864 -1.436 RESID 50 (C): CB 45.270 45.270 27.052 18.218 RESID 50 (C): H 8.854 8.854 8.677 0.177 RESID 51 (I): N 124.038 124.038 123.542 0.496 RESID 51 (I): HA 4.510 4.510 4.348 0.162 RESID 51 (I): C 174.775 174.775 174.719 0.056 RESID 51 (I): CA 59.300 59.300 60.597 -1.297 RESID 51 (I): CB 39.603 39.603 39.842 -0.238 RESID 51 (I): H 8.934 8.934 8.548 0.386 RESID 52 (D): N 127.393 127.393 124.769 2.624 RESID 52 (D): HA 3.745 3.745 4.240 -0.495 RESID 52 (D): CA 51.890 51.890 51.719 0.171 RESID 52 (D): CB 43.162 43.162 42.587 0.576 RESID 52 (D): H 8.098 8.098 7.971 0.127 RESID 53 (P): HA 4.085 4.085 4.143 -0.058 RESID 53 (P): C 176.500 176.500 176.445 0.055 RESID 53 (P): CA 64.510 64.510 63.841 0.669 RESID 53 (P): CB 32.272 32.272 31.669 0.603 RESID 54 (K): N 116.899 116.899 116.368 0.531 RESID 54 (K): HA 4.205 4.205 4.306 -0.101 RESID 54 (K): C 176.791 176.791 177.116 -0.325 RESID 54 (K): CA 55.700 55.700 55.903 -0.203 RESID 54 (K): CB 30.800 30.800 32.256 -1.456 RESID 54 (K): H 8.129 8.129 8.080 0.049 RESID 55 (C): N 119.988 119.988 118.365 1.623 RESID 55 (C): HA 4.397 4.397 4.540 -0.143 RESID 55 (C): CA 57.075 57.075 56.327 0.748 RESID 55 (C): CB 41.544 41.544 28.851 12.693 RESID 55 (C): H 7.989 7.989 7.486 0.503 RESID 56 (K): HA 4.127 4.127 4.175 -0.048 RESID 56 (K): C 178.326 178.326 178.384 -0.058 RESID 56 (K): CA 60.600 60.600 59.039 1.561 RESID 56 (K): CB 32.800 32.800 32.926 -0.126 RESID 57 (W): N 114.860 114.860 117.945 -3.085 RESID 57 (W): HA 4.905 4.905 4.737 0.168 RESID 57 (W): C 177.803 177.803 178.065 -0.262 RESID 57 (W): CA 56.240 56.240 57.560 -1.320 RESID 57 (W): CB 28.925 28.925 28.516 0.409 RESID 57 (W): H 7.274 7.274 7.810 -0.536 RESID 58 (C): N 121.960 121.960 118.475 3.485 RESID 58 (C): HA 3.917 3.917 3.786 0.131 RESID 58 (C): C 175.480 175.480 177.093 -1.613 RESID 58 (C): CA 64.835 64.835 60.816 4.019 RESID 58 (C): CB 36.367 36.367 25.396 10.971 RESID 58 (C): H 7.780 7.780 7.317 0.463 RESID 59 (Q): N 119.203 119.203 118.916 0.287 RESID 59 (Q): HA 3.947 3.947 3.952 -0.005 RESID 59 (Q): C 178.152 178.152 178.467 -0.315 RESID 59 (Q): CA 59.663 59.663 58.502 1.161 RESID 59 (Q): CB 27.972 27.972 27.700 0.272 RESID 59 (Q): H 8.073 8.073 8.125 -0.052 RESID 60 (E): N 118.831 118.831 118.368 0.463 RESID 60 (E): HA 4.121 4.121 4.213 -0.092 RESID 60 (E): C 178.367 178.367 178.736 -0.369 RESID 60 (E): CA 59.340 59.340 58.725 0.615 RESID 60 (E): CB 29.896 29.896 29.513 0.383 RESID 60 (E): H 8.085 8.085 8.004 0.081 RESID 61 (Y): N 118.802 118.802 119.709 -0.907 RESID 61 (Y): HA 4.330 4.330 4.465 -0.135 RESID 61 (Y): C 177.629 177.629 177.081 0.548 RESID 61 (Y): CA 61.281 61.281 60.228 1.053 RESID 61 (Y): CB 38.956 38.956 38.104 0.852 RESID 61 (Y): H 7.666 7.666 7.449 0.217 RESID 62 (L): N 119.351 119.351 120.466 -1.115 RESID 62 (L): HA 3.867 3.867 3.204 0.663 RESID 62 (L): C 178.724 178.724 179.197 -0.473 RESID 62 (L): CA 57.619 57.619 57.692 -0.073 RESID 62 (L): CB 42.190 42.190 41.224 0.966 RESID 62 (L): H 8.275 8.275 7.755 0.520 RESID 63 (E): N 118.049 118.049 117.397 0.652 RESID 63 (E): HA 3.997 3.997 3.993 0.004 RESID 63 (E): C 178.649 178.649 178.963 -0.314 RESID 63 (E): CA 59.143 59.143 58.833 0.310 RESID 63 (E): CB 29.896 29.896 28.995 0.901 RESID 63 (E): H 8.066 8.066 7.656 0.410 RESID 64 (K): N 117.297 117.297 118.727 -1.430 RESID 64 (K): HA 4.228 4.228 4.188 0.040 RESID 64 (K): C 178.085 178.085 178.992 -0.907 RESID 64 (K): CA 57.820 57.820 58.181 -0.361 RESID 64 (K): CB 32.808 32.808 32.154 0.654 RESID 64 (K): H 7.572 7.572 7.569 0.003 RESID 65 (A): N 121.570 121.570 122.780 -1.210 RESID 65 (A): HA 4.174 4.174 4.567 -0.393 RESID 65 (A): C 178.707 178.707 179.493 -0.786 RESID 65 (A): CA 53.800 53.800 54.075 -0.275 RESID 65 (A): CB 19.534 19.534 18.241 1.293 RESID 65 (A): H 7.964 7.964 7.923 0.041 RESID 66 (L): N 117.399 117.399 117.143 0.256 RESID 66 (L): HA 4.325 4.325 3.973 0.352 RESID 66 (L): C 177.264 177.264 177.550 -0.286 RESID 66 (L): CA 55.457 55.457 57.258 -1.801 RESID 66 (L): CB 42.500 42.500 41.700 0.799 RESID 66 (L): H 7.888 7.888 7.522 0.366 RESID 67 (N): N 118.846 118.846 116.272 2.574 RESID 67 (N): HA 4.770 4.770 4.851 -0.081 RESID 67 (N): C 174.094 174.094 174.522 -0.428 RESID 67 (N): CA 53.434 53.434 52.465 0.969 RESID 67 (N): CB 39.279 39.279 37.840 1.439 RESID 67 (N): H 7.959 7.959 7.710 0.249 N HA C CA CB H RESID 1 (K): -1.714 -0.137 ----- -0.178 1.319 0.405 RESID 2 (P): ----- 0.315 0.203 -2.023 0.703 ----- RESID 3 (V): 7.022 -0.164 0.918 0.812 1.455 0.771 RESID 4 (S): -1.019 0.052 -0.329 -0.386 0.440 -0.171 RESID 5 (L): 3.705 0.196 2.061 0.196 -0.267 0.407 RESID 6 (S): -1.856 0.038 1.107 -0.872 1.270 -0.141 RESID 7 (Y): 0.054 -0.177 1.809 1.651 -0.568 0.203 RESID 8 (R): 2.168 -0.009 0.046 1.065 -0.669 -0.152 RESID 9 (C): 0.591 0.499 ----- -4.015 14.790 -0.313 RESID 10 (P): ----- -0.130 0.713 0.912 0.094 ----- RESID 11 (C): -6.054 0.668 ----- -3.920 13.928 0.249 RESID 12 (R): ----- -0.236 -0.240 0.751 0.942 ----- RESID 13 (F): -0.837 -0.058 1.230 0.127 0.471 0.798 RESID 14 (F): 1.731 0.219 1.260 -0.586 -0.487 0.263 RESID 15 (E): 1.275 -0.063 0.913 1.466 -1.078 0.082 RESID 16 (S): 1.888 0.283 -0.152 -0.566 0.976 0.265 RESID 17 (H): 0.119 -0.198 0.759 2.676 0.791 0.633 RESID 18 (V): -1.600 -0.113 0.374 0.001 0.494 -0.253 RESID 19 (A): 2.963 -0.323 0.637 1.407 -1.570 0.177 RESID 20 (R): 2.083 -0.040 1.877 0.797 -0.356 0.006 RESID 21 (A): -1.759 -0.047 1.037 0.263 -0.342 0.327 RESID 22 (N): -0.218 0.251 0.829 -0.017 0.763 -0.169 RESID 23 (V): 4.533 -0.315 -0.836 1.635 -1.194 0.555 RESID 24 (K): 1.954 -0.125 -1.819 0.175 1.949 0.784 RESID 25 (H): -1.810 -0.006 0.863 -0.255 0.043 0.327 RESID 26 (L): -2.841 -0.128 0.212 2.189 -0.166 -0.227 RESID 27 (K): 3.514 0.174 -1.084 0.507 0.845 0.417 RESID 28 (I): -0.470 0.443 -0.174 0.267 2.201 -0.112 RESID 29 (L): -2.691 0.216 -0.385 0.611 5.104 0.808 RESID 30 (N): 4.940 0.396 -0.722 1.325 2.527 0.982 RESID 31 (T): 5.570 0.377 ----- -1.204 1.771 0.984 RESID 32 (P): ----- -0.090 -0.078 0.176 0.382 ----- RESID 33 (N): -1.603 -0.293 0.071 1.188 -0.525 -0.080 RESID 34 (C): 0.984 0.220 0.585 -3.136 13.207 0.365 RESID 35 (A): 3.128 -0.297 1.194 1.157 -1.358 0.179 RESID 36 (L): 2.773 -0.828 0.208 2.888 -0.609 -0.064 RESID 37 (Q): -3.704 -0.020 -0.787 -0.220 0.587 -0.388 RESID 38 (I): 0.017 0.268 -0.469 1.844 1.987 0.192 RESID 39 (V): -3.859 0.561 0.842 -0.389 1.019 1.080 RESID 40 (A): -2.965 0.065 0.396 0.565 0.858 -0.013 RESID 41 (R): -1.688 0.055 0.602 0.925 0.441 -0.497 RESID 42 (L): 0.644 0.246 0.035 -1.107 -0.721 0.088 RESID 43 (K): -2.554 -0.182 -0.291 -0.474 0.968 -0.152 RESID 44 (N): -2.511 -0.058 -0.681 0.606 -0.867 0.339 RESID 45 (N): -2.948 0.162 0.047 -0.252 0.747 -0.667 RESID 46 (N): 1.314 0.100 0.748 0.196 1.671 -0.375 RESID 47 (R): 0.912 0.048 -0.135 0.322 1.110 0.167 RESID 48 (Q): -0.093 0.004 0.605 0.239 1.174 0.214 RESID 49 (V): -5.614 0.069 0.634 -1.262 0.031 0.138 RESID 50 (C): -3.799 0.153 -1.193 -1.436 18.218 0.177 RESID 51 (I): 0.496 0.162 0.056 -1.297 -0.238 0.386 RESID 52 (D): 2.624 -0.495 ----- 0.171 0.576 0.127 RESID 53 (P): ----- -0.058 0.055 0.669 0.603 ----- RESID 54 (K): 0.531 -0.101 -0.325 -0.203 -1.456 0.049 RESID 55 (C): 1.623 -0.143 ----- 0.748 12.693 0.503 RESID 56 (K): ----- -0.048 -0.058 1.561 -0.126 ----- RESID 57 (W): -3.085 0.168 -0.262 -1.320 0.409 -0.536 RESID 58 (C): 3.485 0.131 -1.613 4.019 10.971 0.463 RESID 59 (Q): 0.287 -0.005 -0.315 1.161 0.272 -0.052 RESID 60 (E): 0.463 -0.092 -0.369 0.615 0.383 0.081 RESID 61 (Y): -0.907 -0.135 0.548 1.053 0.852 0.217 RESID 62 (L): -1.115 0.663 -0.473 -0.073 0.966 0.520 RESID 63 (E): 0.652 0.004 -0.314 0.310 0.901 0.410 RESID 64 (K): -1.430 0.040 -0.907 -0.361 0.654 0.003 RESID 65 (A): -1.210 -0.393 -0.786 -0.275 1.293 0.041 RESID 66 (L): 0.256 0.352 -0.286 -1.801 0.799 0.366 RESID 67 (N): 2.574 -0.081 -0.428 0.969 1.439 0.249 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 61 Average Difference: -0.081 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 68 Average Difference: -0.028 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 62 Average Difference: -0.132 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 68 Average Difference: -0.193 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 4.354 ppm Count: 68 Average Difference: -1.702 +/- 4.037 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 61 Average Difference: -0.187 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.598 -0.097 RESID 0 (M): C 176.102 176.102 175.812 0.290 RESID 0 (M): CA 55.781 55.781 55.551 0.230 RESID 0 (M): CB 33.455 33.455 33.723 -0.268 RESID 1 (K): N 124.708 124.708 125.399 -0.691 RESID 1 (K): HA 4.638 4.638 4.802 -0.164 RESID 1 (K): CA 54.486 54.486 54.400 0.086 RESID 1 (K): CB 32.808 32.808 33.078 -0.270 RESID 1 (K): H 8.503 8.503 8.495 0.008 RESID 2 (P): HA 4.484 4.484 4.622 -0.138 RESID 2 (P): C 177.031 177.031 176.520 0.511 RESID 2 (P): CA 63.200 63.200 62.669 0.531 RESID 2 (P): CB 32.161 32.161 32.499 -0.338 RESID 3 (V): N 120.641 120.641 116.262 4.379 RESID 3 (V): HA 4.119 4.119 3.840 0.279 RESID 3 (V): C 176.393 176.393 174.862 1.531 RESID 3 (V): CA 62.495 62.495 63.630 -1.135 RESID 3 (V): CB 33.100 33.100 30.541 2.559 RESID 3 (V): H 8.290 8.290 8.619 -0.329 RESID 4 (S): N 119.097 119.097 115.475 3.622 RESID 4 (S): HA 4.470 4.470 4.588 -0.118 RESID 4 (S): C 174.617 174.617 174.324 0.293 RESID 4 (S): CA 58.369 58.369 57.709 0.660 RESID 4 (S): CB 64.187 64.187 66.128 -1.941 RESID 4 (S): H 8.349 8.349 7.676 0.673 RESID 5 (L): N 124.723 124.723 121.821 2.902 RESID 5 (L): HA 4.380 4.380 4.017 0.363 RESID 5 (L): C 177.355 177.355 175.940 1.415 RESID 5 (L): CA 55.388 55.388 55.423 -0.035 RESID 5 (L): CB 42.515 42.515 41.486 1.029 RESID 5 (L): H 8.339 8.339 8.603 -0.264 RESID 6 (S): N 115.926 115.926 114.740 1.186 RESID 6 (S): HA 4.414 4.414 4.398 0.016 RESID 6 (S): C 174.235 174.235 175.120 -0.885 RESID 6 (S): CA 58.369 58.369 59.879 -1.510 RESID 6 (S): CB 64.187 64.187 63.516 0.671 RESID 6 (S): H 8.199 8.199 8.188 0.011 RESID 7 (Y): N 122.124 122.124 120.637 1.487 RESID 7 (Y): HA 4.576 4.576 4.830 -0.254 RESID 7 (Y): C 175.530 175.530 175.712 -0.182 RESID 7 (Y): CA 58.008 58.008 57.005 1.004 RESID 7 (Y): CB 38.969 38.969 38.200 0.769 RESID 7 (Y): H 8.049 8.049 7.940 0.109 RESID 8 (R): N 121.947 121.947 119.970 1.977 RESID 8 (R): HA 4.326 4.326 4.295 0.031 RESID 8 (R): C 175.845 175.845 175.180 0.665 RESID 8 (R): CA 56.104 56.104 56.528 -0.424 RESID 8 (R): CB 31.100 31.100 31.233 -0.133 RESID 8 (R): H 8.177 8.177 8.378 -0.201 RESID 9 (C): N 120.943 120.943 118.906 2.037 RESID 9 (C): HA 4.954 4.954 4.764 0.190 RESID 9 (C): CA 53.127 53.127 56.431 -3.304 RESID 9 (C): CB 40.218 40.218 27.195 13.023 RESID 9 (C): H 8.173 8.173 8.241 -0.068 RESID 10 (P): HA 4.352 4.352 4.611 -0.259 RESID 10 (P): C 177.347 177.347 176.228 1.119 RESID 10 (P): CA 64.859 64.859 63.892 0.967 RESID 10 (P): CB 32.508 32.508 32.307 0.201 RESID 11 (C): N 114.096 114.096 117.381 -3.285 RESID 11 (C): HA 4.725 4.725 4.648 0.077 RESID 11 (C): CA 53.429 53.429 58.168 -4.739 RESID 11 (C): CB 39.279 39.279 26.136 13.143 RESID 11 (C): H 8.232 8.232 8.046 0.186 RESID 12 (R): HA 4.069 4.069 4.067 0.002 RESID 12 (R): C 175.106 175.106 175.204 -0.098 RESID 12 (R): CA 57.000 57.000 56.972 0.028 RESID 12 (R): CB 31.500 31.500 31.148 0.351 RESID 13 (F): N 116.259 116.259 116.639 -0.380 RESID 13 (F): HA 4.630 4.630 4.390 0.240 RESID 13 (F): C 174.227 174.227 173.374 0.853 RESID 13 (F): CA 55.971 55.971 56.513 -0.542 RESID 13 (F): CB 41.059 41.059 41.702 -0.643 RESID 13 (F): H 7.572 7.572 7.488 0.084 RESID 14 (F): N 119.623 119.623 118.367 1.256 RESID 14 (F): HA 4.936 4.936 4.870 0.066 RESID 14 (F): C 175.496 175.496 174.857 0.639 RESID 14 (F): CA 56.147 56.147 56.418 -0.271 RESID 14 (F): CB 41.544 41.544 42.591 -1.047 RESID 14 (F): H 8.450 8.450 8.418 0.032 RESID 15 (E): N 122.147 122.147 122.462 -0.315 RESID 15 (E): HA 4.635 4.635 4.607 0.028 RESID 15 (E): C 176.990 176.990 177.475 -0.485 RESID 15 (E): CA 55.780 55.780 54.682 1.098 RESID 15 (E): CB 31.109 31.109 31.155 -0.046 RESID 15 (E): H 8.956 8.956 8.996 -0.040 RESID 16 (S): N 119.943 119.943 123.148 -3.205 RESID 16 (S): HA 4.598 4.598 4.172 0.426 RESID 16 (S): C 174.385 174.385 174.557 -0.172 RESID 16 (S): CA 59.799 59.799 60.732 -0.933 RESID 16 (S): CB 64.517 64.517 63.178 1.339 RESID 16 (S): H 8.943 8.943 8.952 -0.009 RESID 17 (H): N 119.124 119.124 118.360 0.764 RESID 17 (H): HA 4.700 4.700 4.859 -0.159 RESID 17 (H): C 174.567 174.567 173.853 0.714 RESID 17 (H): CA 56.751 56.751 54.324 2.427 RESID 17 (H): CB 29.896 29.896 29.037 0.859 RESID 17 (H): H 8.649 8.649 7.890 0.759 RESID 18 (V): N 121.960 121.960 123.951 -1.991 RESID 18 (V): HA 4.157 4.157 4.266 -0.110 RESID 18 (V): C 175.140 175.140 175.004 0.136 RESID 18 (V): CA 61.928 61.928 61.393 0.535 RESID 18 (V): CB 33.700 33.700 33.325 0.375 RESID 18 (V): H 7.876 7.876 8.379 -0.503 RESID 19 (A): N 132.226 132.226 128.852 3.374 RESID 19 (A): HA 4.515 4.515 4.728 -0.213 RESID 19 (A): C 178.060 178.060 177.559 0.501 RESID 19 (A): CA 51.500 51.500 50.450 1.050 RESID 19 (A): CB 18.884 18.884 20.266 -1.382 RESID 19 (A): H 8.843 8.843 8.518 0.325 RESID 20 (R): N 125.791 125.791 124.020 1.771 RESID 20 (R): HA 2.837 2.837 2.615 0.222 RESID 20 (R): C 178.459 178.459 176.940 1.519 RESID 20 (R): CA 58.639 58.639 58.072 0.567 RESID 20 (R): CB 28.925 28.925 29.216 -0.291 RESID 20 (R): H 8.196 8.196 8.240 -0.044 RESID 21 (A): N 117.396 117.396 119.053 -1.657 RESID 21 (A): HA 4.082 4.082 4.143 -0.061 RESID 21 (A): C 177.745 177.745 176.677 1.068 RESID 21 (A): CA 53.809 53.809 53.426 0.383 RESID 21 (A): CB 18.884 18.884 19.120 -0.236 RESID 21 (A): H 8.309 8.309 8.041 0.268 RESID 22 (N): N 113.201 113.201 113.409 -0.208 RESID 22 (N): HA 4.974 4.974 4.760 0.214 RESID 22 (N): C 174.999 174.999 173.977 1.022 RESID 22 (N): CA 52.590 52.590 52.438 0.152 RESID 22 (N): CB 39.900 39.900 39.072 0.828 RESID 22 (N): H 7.796 7.796 7.840 -0.044 RESID 23 (V): N 117.829 117.829 113.719 4.110 RESID 23 (V): HA 4.488 4.488 4.853 -0.365 RESID 23 (V): C 174.393 174.393 175.552 -1.159 RESID 23 (V): CA 62.250 62.250 60.204 2.046 RESID 23 (V): CB 33.700 33.700 34.713 -1.013 RESID 23 (V): H 7.477 7.477 7.036 0.441 RESID 24 (K): N 123.962 123.962 123.142 0.820 RESID 24 (K): HA 4.480 4.480 4.433 0.047 RESID 24 (K): C 175.090 175.090 176.314 -1.224 RESID 24 (K): CA 56.104 56.104 56.331 -0.227 RESID 24 (K): CB 35.396 35.396 33.513 1.883 RESID 24 (K): H 9.276 9.276 8.301 0.975 RESID 25 (H): N 115.921 115.921 118.253 -2.332 RESID 25 (H): HA 4.703 4.703 4.823 -0.120 RESID 25 (H): C 173.364 173.364 172.664 0.700 RESID 25 (H): CA 55.781 55.781 56.588 -0.807 RESID 25 (H): CB 32.161 32.161 32.264 -0.103 RESID 25 (H): H 7.964 7.964 7.647 0.317 RESID 26 (L): N 122.215 122.215 124.398 -2.183 RESID 26 (L): HA 4.968 4.968 5.281 -0.313 RESID 26 (L): C 175.720 175.720 175.579 0.141 RESID 26 (L): CA 55.457 55.457 53.396 2.061 RESID 26 (L): CB 45.594 45.594 46.238 -0.644 RESID 26 (L): H 8.076 8.076 8.410 -0.334 RESID 27 (K): N 122.738 122.738 119.087 3.651 RESID 27 (K): HA 4.769 4.769 4.592 0.177 RESID 27 (K): C 173.953 173.953 174.920 -0.967 RESID 27 (K): CA 55.130 55.130 54.895 0.235 RESID 27 (K): CB 36.300 36.300 35.626 0.674 RESID 27 (K): H 9.113 9.113 8.628 0.485 RESID 28 (I): N 122.212 122.212 123.055 -0.843 RESID 28 (I): HA 4.776 4.776 4.419 0.357 RESID 28 (I): C 175.895 175.895 175.755 0.140 RESID 28 (I): CA 60.200 60.200 59.830 0.370 RESID 28 (I): CB 39.200 39.200 37.116 2.084 RESID 28 (I): H 8.535 8.535 8.620 -0.085 RESID 29 (L): N 128.977 128.977 131.173 -2.196 RESID 29 (L): HA 4.715 4.715 4.579 0.136 RESID 29 (L): C 175.438 175.438 175.123 0.315 RESID 29 (L): CA 54.100 54.100 53.475 0.625 RESID 29 (L): CB 44.132 44.132 40.297 3.835 RESID 29 (L): H 9.137 9.137 8.232 0.905 RESID 30 (N): N 124.331 124.331 120.371 3.960 RESID 30 (N): HA 5.145 5.145 4.931 0.214 RESID 30 (N): C 174.335 174.335 175.062 -0.727 RESID 30 (N): CA 52.413 52.413 51.674 0.739 RESID 30 (N): CB 39.600 39.600 38.800 0.799 RESID 30 (N): H 8.824 8.824 8.317 0.507 RESID 31 (T): N 118.685 118.685 114.992 3.693 RESID 31 (T): HA 4.796 4.796 4.737 0.059 RESID 31 (T): CA 59.600 59.600 58.871 0.729 RESID 31 (T): CB 70.459 70.459 68.994 1.465 RESID 31 (T): H 8.456 8.456 8.102 0.354 RESID 32 (P): HA 4.290 4.290 4.318 -0.028 RESID 32 (P): C 177.197 177.197 176.897 0.300 RESID 32 (P): CA 64.841 64.841 64.853 -0.012 RESID 32 (P): CB 32.170 32.170 31.766 0.404 RESID 33 (N): N 112.484 112.484 115.310 -2.826 RESID 33 (N): HA 4.482 4.482 4.757 -0.275 RESID 33 (N): C 174.526 174.526 174.791 -0.265 RESID 33 (N): CA 54.945 54.945 53.535 1.409 RESID 33 (N): CB 38.632 38.632 38.550 0.082 RESID 33 (N): H 8.470 8.470 8.259 0.211 RESID 34 (C): N 116.720 116.720 118.133 -1.413 RESID 34 (C): HA 4.927 4.927 4.554 0.373 RESID 34 (C): C 173.762 173.762 173.203 0.559 RESID 34 (C): CA 54.810 54.810 58.050 -3.240 RESID 34 (C): CB 44.100 44.100 29.902 14.198 RESID 34 (C): H 7.663 7.663 7.537 0.126 RESID 35 (A): N 125.254 125.254 121.040 4.214 RESID 35 (A): HA 4.297 4.297 4.647 -0.350 RESID 35 (A): C 176.882 176.882 174.937 1.945 RESID 35 (A): CA 52.413 52.413 51.360 1.053 RESID 35 (A): CB 18.968 18.968 21.446 -2.478 RESID 35 (A): H 8.449 8.449 8.660 -0.211 RESID 36 (L): N 122.078 122.078 121.605 0.473 RESID 36 (L): HA 4.401 4.401 4.821 -0.420 RESID 36 (L): C 176.442 176.442 175.957 0.485 RESID 36 (L): CA 56.751 56.751 54.757 1.994 RESID 36 (L): CB 42.465 42.465 41.704 0.761 RESID 36 (L): H 8.073 8.073 8.347 -0.274 RESID 37 (Q): N 121.790 121.790 125.655 -3.865 RESID 37 (Q): HA 4.748 4.748 4.822 -0.074 RESID 37 (Q): C 173.804 173.804 174.632 -0.828 RESID 37 (Q): CA 54.400 54.400 54.437 -0.037 RESID 37 (Q): CB 32.463 32.463 33.146 -0.683 RESID 37 (Q): H 8.397 8.397 9.088 -0.691 RESID 38 (I): N 123.702 123.702 123.175 0.527 RESID 38 (I): HA 4.745 4.745 4.553 0.192 RESID 38 (I): C 174.808 174.808 174.643 0.165 RESID 38 (I): CA 60.950 60.950 58.789 2.161 RESID 38 (I): CB 39.600 39.600 38.234 1.366 RESID 38 (I): H 9.213 9.213 8.321 0.892 RESID 39 (V): N 125.930 125.930 129.453 -3.523 RESID 39 (V): HA 5.016 5.016 4.578 0.438 RESID 39 (V): C 174.741 174.741 174.209 0.532 RESID 39 (V): CA 60.950 60.950 61.306 -0.356 RESID 39 (V): CB 34.426 34.426 32.772 1.654 RESID 39 (V): H 9.056 9.056 8.221 0.835 RESID 40 (A): N 127.551 127.551 130.878 -3.327 RESID 40 (A): HA 5.332 5.332 5.430 -0.098 RESID 40 (A): C 175.948 175.948 175.629 0.319 RESID 40 (A): CA 50.280 50.280 49.717 0.563 RESID 40 (A): CB 24.063 24.063 23.298 0.765 RESID 40 (A): H 9.335 9.335 9.474 -0.139 RESID 41 (R): N 118.658 118.658 120.849 -2.191 RESID 41 (R): HA 5.219 5.219 5.267 -0.048 RESID 41 (R): C 176.310 176.310 175.769 0.541 RESID 41 (R): CA 54.100 54.100 53.029 1.071 RESID 41 (R): CB 32.428 32.428 32.047 0.381 RESID 41 (R): H 8.511 8.511 8.898 -0.387 RESID 42 (L): N 125.307 125.307 124.571 0.736 RESID 42 (L): HA 4.926 4.926 4.696 0.230 RESID 42 (L): C 178.475 178.475 178.478 -0.003 RESID 42 (L): CA 54.329 54.329 55.522 -1.193 RESID 42 (L): CB 41.497 41.497 42.212 -0.715 RESID 42 (L): H 9.038 9.038 8.756 0.282 RESID 43 (K): N 120.597 120.597 121.863 -1.266 RESID 43 (K): HA 3.833 3.833 4.015 -0.182 RESID 43 (K): C 178.342 178.342 178.823 -0.481 RESID 43 (K): CA 59.340 59.340 60.306 -0.966 RESID 43 (K): CB 33.445 33.445 32.492 0.953 RESID 43 (K): H 8.480 8.480 8.635 -0.155 RESID 44 (N): N 114.812 114.812 117.132 -2.320 RESID 44 (N): HA 4.476 4.476 4.532 -0.056 RESID 44 (N): C 176.032 176.032 176.329 -0.297 RESID 44 (N): CA 55.780 55.780 55.490 0.290 RESID 44 (N): CB 37.507 37.507 37.461 0.046 RESID 44 (N): H 8.725 8.725 8.454 0.271 RESID 45 (N): N 115.093 115.093 118.135 -3.042 RESID 45 (N): HA 4.738 4.738 4.612 0.126 RESID 45 (N): C 175.513 175.513 174.908 0.605 RESID 45 (N): CA 52.769 52.769 52.874 -0.105 RESID 45 (N): CB 39.211 39.211 38.883 0.327 RESID 45 (N): H 7.519 7.519 8.200 -0.681 RESID 46 (N): N 116.121 116.121 112.609 3.512 RESID 46 (N): HA 4.669 4.669 4.601 0.068 RESID 46 (N): C 174.816 174.816 173.985 0.831 RESID 46 (N): CA 54.800 54.800 54.669 0.131 RESID 46 (N): CB 39.279 39.279 37.184 2.095 RESID 46 (N): H 8.033 8.033 8.555 -0.522 RESID 47 (R): N 119.917 119.917 118.416 1.501 RESID 47 (R): HA 4.253 4.253 4.237 0.017 RESID 47 (R): C 175.845 175.845 175.497 0.348 RESID 47 (R): CA 57.084 57.084 56.532 0.552 RESID 47 (R): CB 31.785 31.785 30.783 1.002 RESID 47 (R): H 7.981 7.981 7.735 0.246 RESID 48 (Q): N 123.497 123.497 125.278 -1.781 RESID 48 (Q): HA 5.242 5.242 5.081 0.161 RESID 48 (Q): C 175.629 175.629 174.422 1.207 RESID 48 (Q): CA 55.780 55.780 55.676 0.103 RESID 48 (Q): CB 31.190 31.190 29.442 1.748 RESID 48 (Q): H 8.737 8.737 8.403 0.334 RESID 49 (V): N 119.819 119.819 125.277 -5.458 RESID 49 (V): HA 4.773 4.773 4.559 0.214 RESID 49 (V): C 174.235 174.235 172.758 1.477 RESID 49 (V): CA 59.266 59.266 60.387 -1.121 RESID 49 (V): CB 36.000 36.000 35.905 0.095 RESID 49 (V): H 9.150 9.150 9.068 0.082 RESID 50 (C): N 120.721 120.721 124.346 -3.625 RESID 50 (C): HA 5.653 5.653 5.689 -0.036 RESID 50 (C): C 174.078 174.078 174.598 -0.520 RESID 50 (C): CA 56.428 56.428 56.655 -0.227 RESID 50 (C): CB 45.270 45.270 28.267 17.003 RESID 50 (C): H 8.854 8.854 8.558 0.296 RESID 51 (I): N 124.038 124.038 126.968 -2.930 RESID 51 (I): HA 4.510 4.510 4.401 0.109 RESID 51 (I): C 174.775 174.775 174.790 -0.015 RESID 51 (I): CA 59.300 59.300 60.796 -1.496 RESID 51 (I): CB 39.603 39.603 39.918 -0.315 RESID 51 (I): H 8.934 8.934 8.994 -0.060 RESID 52 (D): N 127.393 127.393 124.202 3.191 RESID 52 (D): HA 3.745 3.745 4.202 -0.457 RESID 52 (D): CA 51.890 51.890 52.240 -0.350 RESID 52 (D): CB 43.162 43.162 42.332 0.830 RESID 52 (D): H 8.098 8.098 7.970 0.128 RESID 53 (P): HA 4.085 4.085 4.177 -0.092 RESID 53 (P): C 176.500 176.500 176.006 0.494 RESID 53 (P): CA 64.510 64.510 63.454 1.056 RESID 53 (P): CB 32.272 32.272 31.513 0.759 RESID 54 (K): N 116.899 116.899 116.737 0.162 RESID 54 (K): HA 4.205 4.205 4.342 -0.137 RESID 54 (K): C 176.791 176.791 177.109 -0.318 RESID 54 (K): CA 55.700 55.700 55.965 -0.265 RESID 54 (K): CB 30.800 30.800 32.950 -2.150 RESID 54 (K): H 8.129 8.129 7.601 0.528 RESID 55 (C): N 119.988 119.988 119.365 0.623 RESID 55 (C): HA 4.397 4.397 4.366 0.031 RESID 55 (C): CA 57.075 57.075 57.479 -0.404 RESID 55 (C): CB 41.544 41.544 28.274 13.270 RESID 55 (C): H 7.989 7.989 7.522 0.467 RESID 56 (K): HA 4.127 4.127 4.067 0.060 RESID 56 (K): C 178.326 178.326 178.180 0.146 RESID 56 (K): CA 60.600 60.600 59.308 1.292 RESID 56 (K): CB 32.800 32.800 32.787 0.013 RESID 57 (W): N 114.860 114.860 116.051 -1.191 RESID 57 (W): HA 4.905 4.905 4.753 0.152 RESID 57 (W): C 177.803 177.803 177.586 0.217 RESID 57 (W): CA 56.240 56.240 57.494 -1.254 RESID 57 (W): CB 28.925 28.925 27.782 1.143 RESID 57 (W): H 7.274 7.274 7.927 -0.653 RESID 58 (C): N 121.960 121.960 117.359 4.601 RESID 58 (C): HA 3.917 3.917 3.601 0.316 RESID 58 (C): C 175.480 175.480 177.213 -1.733 RESID 58 (C): CA 64.835 64.835 60.219 4.616 RESID 58 (C): CB 36.367 36.367 25.519 10.848 RESID 58 (C): H 7.780 7.780 7.330 0.450 RESID 59 (Q): N 119.203 119.203 120.203 -1.000 RESID 59 (Q): HA 3.947 3.947 3.944 0.003 RESID 59 (Q): C 178.152 178.152 178.779 -0.627 RESID 59 (Q): CA 59.663 59.663 58.737 0.926 RESID 59 (Q): CB 27.972 27.972 27.768 0.204 RESID 59 (Q): H 8.073 8.073 7.909 0.164 RESID 60 (E): N 118.831 118.831 119.309 -0.478 RESID 60 (E): HA 4.121 4.121 4.401 -0.280 RESID 60 (E): C 178.367 178.367 179.338 -0.971 RESID 60 (E): CA 59.340 59.340 58.951 0.389 RESID 60 (E): CB 29.896 29.896 29.422 0.474 RESID 60 (E): H 8.085 8.085 8.021 0.064 RESID 61 (Y): N 118.802 118.802 121.205 -2.403 RESID 61 (Y): HA 4.330 4.330 4.260 0.070 RESID 61 (Y): C 177.629 177.629 176.935 0.694 RESID 61 (Y): CA 61.281 61.281 60.934 0.347 RESID 61 (Y): CB 38.956 38.956 38.472 0.484 RESID 61 (Y): H 7.666 7.666 7.688 -0.022 RESID 62 (L): N 119.351 119.351 119.670 -0.319 RESID 62 (L): HA 3.867 3.867 3.645 0.222 RESID 62 (L): C 178.724 178.724 179.014 -0.290 RESID 62 (L): CA 57.619 57.619 58.202 -0.583 RESID 62 (L): CB 42.190 42.190 41.508 0.682 RESID 62 (L): H 8.275 8.275 8.650 -0.375 RESID 63 (E): N 118.049 118.049 118.145 -0.096 RESID 63 (E): HA 3.997 3.997 3.939 0.058 RESID 63 (E): C 178.649 178.649 178.529 0.120 RESID 63 (E): CA 59.143 59.143 59.334 -0.191 RESID 63 (E): CB 29.896 29.896 29.305 0.591 RESID 63 (E): H 8.066 8.066 7.858 0.208 RESID 64 (K): N 117.297 117.297 117.342 -0.045 RESID 64 (K): HA 4.228 4.228 4.242 -0.014 RESID 64 (K): C 178.085 178.085 178.888 -0.803 RESID 64 (K): CA 57.820 57.820 58.418 -0.598 RESID 64 (K): CB 32.808 32.808 32.836 -0.028 RESID 64 (K): H 7.572 7.572 7.393 0.179 RESID 65 (A): N 121.570 121.570 123.266 -1.696 RESID 65 (A): HA 4.174 4.174 4.368 -0.194 RESID 65 (A): C 178.707 178.707 179.656 -0.949 RESID 65 (A): CA 53.800 53.800 54.200 -0.400 RESID 65 (A): CB 19.534 19.534 18.172 1.362 RESID 65 (A): H 7.964 7.964 8.305 -0.341 RESID 66 (L): N 117.399 117.399 118.361 -0.962 RESID 66 (L): HA 4.325 4.325 3.959 0.366 RESID 66 (L): C 177.264 177.264 177.877 -0.613 RESID 66 (L): CA 55.457 55.457 56.942 -1.485 RESID 66 (L): CB 42.500 42.500 41.719 0.781 RESID 66 (L): H 7.888 7.888 7.817 0.071 RESID 67 (N): N 118.846 118.846 116.255 2.591 RESID 67 (N): HA 4.770 4.770 4.763 0.007 RESID 67 (N): C 174.094 174.094 174.208 -0.114 RESID 67 (N): CA 53.434 53.434 52.939 0.495 RESID 67 (N): CB 39.279 39.279 39.512 -0.233 RESID 67 (N): H 7.959 7.959 7.554 0.405 N HA C CA CB H RESID 1 (K): -0.691 -0.164 ----- 0.086 -0.270 0.008 RESID 2 (P): ----- -0.138 0.511 0.531 -0.338 ----- RESID 3 (V): 4.379 0.279 1.531 -1.135 2.559 -0.329 RESID 4 (S): 3.622 -0.118 0.293 0.660 -1.941 0.673 RESID 5 (L): 2.902 0.363 1.415 -0.035 1.029 -0.264 RESID 6 (S): 1.186 0.016 -0.885 -1.510 0.671 0.011 RESID 7 (Y): 1.487 -0.254 -0.182 1.004 0.769 0.109 RESID 8 (R): 1.977 0.031 0.665 -0.424 -0.133 -0.201 RESID 9 (C): 2.037 0.190 ----- -3.304 13.023 -0.068 RESID 10 (P): ----- -0.259 1.119 0.967 0.201 ----- RESID 11 (C): -3.285 0.077 ----- -4.739 13.143 0.186 RESID 12 (R): ----- 0.002 -0.098 0.028 0.351 ----- RESID 13 (F): -0.380 0.240 0.853 -0.542 -0.643 0.084 RESID 14 (F): 1.256 0.066 0.639 -0.271 -1.047 0.032 RESID 15 (E): -0.315 0.028 -0.485 1.098 -0.046 -0.040 RESID 16 (S): -3.205 0.426 -0.172 -0.933 1.339 -0.009 RESID 17 (H): 0.764 -0.159 0.714 2.427 0.859 0.759 RESID 18 (V): -1.991 -0.110 0.136 0.535 0.375 -0.503 RESID 19 (A): 3.374 -0.213 0.501 1.050 -1.382 0.325 RESID 20 (R): 1.771 0.222 1.519 0.567 -0.291 -0.044 RESID 21 (A): -1.657 -0.061 1.068 0.383 -0.236 0.268 RESID 22 (N): -0.208 0.214 1.022 0.152 0.828 -0.044 RESID 23 (V): 4.110 -0.365 -1.159 2.046 -1.013 0.441 RESID 24 (K): 0.820 0.047 -1.224 -0.227 1.883 0.975 RESID 25 (H): -2.332 -0.120 0.700 -0.807 -0.103 0.317 RESID 26 (L): -2.183 -0.313 0.141 2.061 -0.644 -0.334 RESID 27 (K): 3.651 0.177 -0.967 0.235 0.674 0.485 RESID 28 (I): -0.843 0.357 0.140 0.370 2.084 -0.085 RESID 29 (L): -2.196 0.136 0.315 0.625 3.835 0.905 RESID 30 (N): 3.960 0.214 -0.727 0.739 0.799 0.507 RESID 31 (T): 3.693 0.059 ----- 0.729 1.465 0.354 RESID 32 (P): ----- -0.028 0.300 -0.012 0.404 ----- RESID 33 (N): -2.826 -0.275 -0.265 1.409 0.082 0.211 RESID 34 (C): -1.413 0.373 0.559 -3.240 14.198 0.126 RESID 35 (A): 4.214 -0.350 1.945 1.053 -2.478 -0.211 RESID 36 (L): 0.473 -0.420 0.485 1.994 0.761 -0.274 RESID 37 (Q): -3.865 -0.074 -0.828 -0.037 -0.683 -0.691 RESID 38 (I): 0.527 0.192 0.165 2.161 1.366 0.892 RESID 39 (V): -3.523 0.438 0.532 -0.356 1.654 0.835 RESID 40 (A): -3.327 -0.098 0.319 0.563 0.765 -0.139 RESID 41 (R): -2.191 -0.048 0.541 1.071 0.381 -0.387 RESID 42 (L): 0.736 0.230 -0.003 -1.193 -0.715 0.282 RESID 43 (K): -1.266 -0.182 -0.481 -0.966 0.953 -0.155 RESID 44 (N): -2.320 -0.056 -0.297 0.290 0.046 0.271 RESID 45 (N): -3.042 0.126 0.605 -0.105 0.327 -0.681 RESID 46 (N): 3.512 0.068 0.831 0.131 2.095 -0.522 RESID 47 (R): 1.501 0.017 0.348 0.552 1.002 0.246 RESID 48 (Q): -1.781 0.161 1.207 0.103 1.748 0.334 RESID 49 (V): -5.458 0.214 1.477 -1.121 0.095 0.082 RESID 50 (C): -3.625 -0.036 -0.520 -0.227 17.003 0.296 RESID 51 (I): -2.930 0.109 -0.015 -1.496 -0.315 -0.060 RESID 52 (D): 3.191 -0.457 ----- -0.350 0.830 0.128 RESID 53 (P): ----- -0.092 0.494 1.056 0.759 ----- RESID 54 (K): 0.162 -0.137 -0.318 -0.265 -2.150 0.528 RESID 55 (C): 0.623 0.031 ----- -0.404 13.270 0.467 RESID 56 (K): ----- 0.060 0.146 1.292 0.013 ----- RESID 57 (W): -1.191 0.152 0.217 -1.254 1.143 -0.653 RESID 58 (C): 4.601 0.316 -1.733 4.616 10.848 0.450 RESID 59 (Q): -1.000 0.003 -0.627 0.926 0.204 0.164 RESID 60 (E): -0.478 -0.280 -0.971 0.389 0.474 0.064 RESID 61 (Y): -2.403 0.070 0.694 0.347 0.484 -0.022 RESID 62 (L): -0.319 0.222 -0.290 -0.583 0.682 -0.375 RESID 63 (E): -0.096 0.058 0.120 -0.191 0.591 0.208 RESID 64 (K): -0.045 -0.014 -0.803 -0.598 -0.028 0.179 RESID 65 (A): -1.696 -0.194 -0.949 -0.400 1.362 -0.341 RESID 66 (L): -0.962 0.366 -0.613 -1.485 0.781 0.071 RESID 67 (N): 2.591 0.007 -0.114 0.495 -0.233 0.405 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 61 Average Difference: 0.032 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 68 Average Difference: -0.018 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.777 ppm Count: 62 Average Difference: -0.159 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 68 Average Difference: -0.099 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 4.214 ppm Count: 68 Average Difference: -1.548 +/- 3.949 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 61 Average Difference: -0.102 +/- 0.389 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.137 0.364 RESID 0 (M): C 176.102 176.102 175.457 0.645 RESID 0 (M): CA 55.781 55.781 56.048 -0.267 RESID 0 (M): CB 33.455 33.455 32.060 1.395 RESID 1 (K): N 124.708 124.708 118.598 6.110 RESID 1 (K): HA 4.638 4.638 4.396 0.242 RESID 1 (K): CA 54.486 54.486 57.347 -2.861 RESID 1 (K): CB 32.808 32.808 31.764 1.044 RESID 1 (K): H 8.503 8.503 8.057 0.446 RESID 2 (P): HA 4.484 4.484 4.427 0.057 RESID 2 (P): C 177.031 177.031 175.824 1.207 RESID 2 (P): CA 63.200 63.200 62.875 0.325 RESID 2 (P): CB 32.161 32.161 29.824 2.337 RESID 3 (V): N 120.641 120.641 121.536 -0.895 RESID 3 (V): HA 4.119 4.119 4.425 -0.306 RESID 3 (V): C 176.393 176.393 175.073 1.320 RESID 3 (V): CA 62.495 62.495 61.456 1.039 RESID 3 (V): CB 33.100 33.100 32.194 0.906 RESID 3 (V): H 8.290 8.290 7.725 0.565 RESID 4 (S): N 119.097 119.097 123.077 -3.980 RESID 4 (S): HA 4.470 4.470 4.849 -0.379 RESID 4 (S): C 174.617 174.617 173.375 1.242 RESID 4 (S): CA 58.369 58.369 57.734 0.635 RESID 4 (S): CB 64.187 64.187 63.946 0.241 RESID 4 (S): H 8.349 8.349 8.569 -0.220 RESID 5 (L): N 124.723 124.723 123.360 1.363 RESID 5 (L): HA 4.380 4.380 4.688 -0.308 RESID 5 (L): C 177.355 177.355 176.908 0.447 RESID 5 (L): CA 55.388 55.388 55.022 0.366 RESID 5 (L): CB 42.515 42.515 43.813 -1.298 RESID 5 (L): H 8.339 8.339 8.461 -0.122 RESID 6 (S): N 115.926 115.926 112.376 3.550 RESID 6 (S): HA 4.414 4.414 4.212 0.202 RESID 6 (S): C 174.235 174.235 173.597 0.638 RESID 6 (S): CA 58.369 58.369 59.389 -1.020 RESID 6 (S): CB 64.187 64.187 62.409 1.778 RESID 6 (S): H 8.199 8.199 8.441 -0.242 RESID 7 (Y): N 122.124 122.124 117.461 4.663 RESID 7 (Y): HA 4.576 4.576 4.503 0.073 RESID 7 (Y): C 175.530 175.530 175.588 -0.058 RESID 7 (Y): CA 58.008 58.008 57.604 0.404 RESID 7 (Y): CB 38.969 38.969 38.810 0.159 RESID 7 (Y): H 8.049 8.049 7.475 0.574 RESID 8 (R): N 121.947 121.947 119.431 2.516 RESID 8 (R): HA 4.326 4.326 4.162 0.165 RESID 8 (R): C 175.845 175.845 175.272 0.573 RESID 8 (R): CA 56.104 56.104 57.070 -0.966 RESID 8 (R): CB 31.100 31.100 30.331 0.770 RESID 8 (R): H 8.177 8.177 8.584 -0.407 RESID 9 (C): N 120.943 120.943 117.237 3.706 RESID 9 (C): HA 4.954 4.954 4.708 0.246 RESID 9 (C): CA 53.127 53.127 56.059 -2.932 RESID 9 (C): CB 40.218 40.218 27.653 12.565 RESID 9 (C): H 8.173 8.173 8.102 0.071 RESID 10 (P): HA 4.352 4.352 4.498 -0.146 RESID 10 (P): C 177.347 177.347 176.028 1.319 RESID 10 (P): CA 64.859 64.859 63.373 1.486 RESID 10 (P): CB 32.508 32.508 32.247 0.261 RESID 11 (C): N 114.096 114.096 117.203 -3.107 RESID 11 (C): HA 4.725 4.725 4.656 0.069 RESID 11 (C): CA 53.429 53.429 57.303 -3.874 RESID 11 (C): CB 39.279 39.279 28.032 11.247 RESID 11 (C): H 8.232 8.232 7.907 0.325 RESID 12 (R): HA 4.069 4.069 4.185 -0.116 RESID 12 (R): C 175.106 175.106 175.434 -0.328 RESID 12 (R): CA 57.000 57.000 56.660 0.340 RESID 12 (R): CB 31.500 31.500 30.921 0.580 RESID 13 (F): N 116.259 116.259 118.519 -2.260 RESID 13 (F): HA 4.630 4.630 4.500 0.130 RESID 13 (F): C 174.227 174.227 174.759 -0.532 RESID 13 (F): CA 55.971 55.971 57.291 -1.320 RESID 13 (F): CB 41.059 41.059 40.039 1.020 RESID 13 (F): H 7.572 7.572 7.896 -0.324 RESID 14 (F): N 119.623 119.623 120.365 -0.742 RESID 14 (F): HA 4.936 4.936 4.759 0.177 RESID 14 (F): C 175.496 175.496 175.311 0.185 RESID 14 (F): CA 56.147 56.147 56.654 -0.507 RESID 14 (F): CB 41.544 41.544 41.451 0.093 RESID 14 (F): H 8.450 8.450 8.503 -0.053 RESID 15 (E): N 122.147 122.147 121.965 0.182 RESID 15 (E): HA 4.635 4.635 4.681 -0.046 RESID 15 (E): C 176.990 176.990 175.449 1.541 RESID 15 (E): CA 55.780 55.780 54.329 1.451 RESID 15 (E): CB 31.109 31.109 32.667 -1.558 RESID 15 (E): H 8.956 8.956 9.203 -0.247 RESID 16 (S): N 119.943 119.943 117.479 2.464 RESID 16 (S): HA 4.598 4.598 5.090 -0.492 RESID 16 (S): C 174.385 174.385 174.683 -0.298 RESID 16 (S): CA 59.799 59.799 57.502 2.297 RESID 16 (S): CB 64.517 64.517 65.116 -0.599 RESID 16 (S): H 8.943 8.943 8.225 0.718 RESID 17 (H): N 119.124 119.124 116.604 2.520 RESID 17 (H): HA 4.700 4.700 4.237 0.463 RESID 17 (H): C 174.567 174.567 174.232 0.335 RESID 17 (H): CA 56.751 56.751 56.562 0.189 RESID 17 (H): CB 29.896 29.896 27.939 1.957 RESID 17 (H): H 8.649 8.649 8.570 0.079 RESID 18 (V): N 121.960 121.960 118.871 3.089 RESID 18 (V): HA 4.157 4.157 4.217 -0.060 RESID 18 (V): C 175.140 175.140 175.815 -0.675 RESID 18 (V): CA 61.928 61.928 62.391 -0.463 RESID 18 (V): CB 33.700 33.700 32.787 0.913 RESID 18 (V): H 7.876 7.876 8.048 -0.172 RESID 19 (A): N 132.226 132.226 129.231 2.995 RESID 19 (A): HA 4.515 4.515 4.617 -0.102 RESID 19 (A): C 178.060 178.060 177.401 0.659 RESID 19 (A): CA 51.500 51.500 50.778 0.722 RESID 19 (A): CB 18.884 18.884 20.068 -1.184 RESID 19 (A): H 8.843 8.843 8.564 0.279 RESID 20 (R): N 125.791 125.791 123.865 1.926 RESID 20 (R): HA 2.837 2.837 3.087 -0.250 RESID 20 (R): C 178.459 178.459 177.221 1.238 RESID 20 (R): CA 58.639 58.639 58.194 0.445 RESID 20 (R): CB 28.925 28.925 29.411 -0.486 RESID 20 (R): H 8.196 8.196 8.343 -0.147 RESID 21 (A): N 117.396 117.396 118.364 -0.968 RESID 21 (A): HA 4.082 4.082 4.123 -0.041 RESID 21 (A): C 177.745 177.745 177.680 0.065 RESID 21 (A): CA 53.809 53.809 53.647 0.162 RESID 21 (A): CB 18.884 18.884 18.116 0.767 RESID 21 (A): H 8.309 8.309 8.219 0.090 RESID 22 (N): N 113.201 113.201 115.767 -2.566 RESID 22 (N): HA 4.974 4.974 4.742 0.232 RESID 22 (N): C 174.999 174.999 174.219 0.780 RESID 22 (N): CA 52.590 52.590 53.398 -0.808 RESID 22 (N): CB 39.900 39.900 40.358 -0.459 RESID 22 (N): H 7.796 7.796 7.613 0.183 RESID 23 (V): N 117.829 117.829 113.167 4.662 RESID 23 (V): HA 4.488 4.488 4.884 -0.396 RESID 23 (V): C 174.393 174.393 174.898 -0.505 RESID 23 (V): CA 62.250 62.250 60.509 1.741 RESID 23 (V): CB 33.700 33.700 34.480 -0.780 RESID 23 (V): H 7.477 7.477 7.185 0.292 RESID 24 (K): N 123.962 123.962 121.528 2.434 RESID 24 (K): HA 4.480 4.480 4.604 -0.124 RESID 24 (K): C 175.090 175.090 176.895 -1.805 RESID 24 (K): CA 56.104 56.104 55.875 0.229 RESID 24 (K): CB 35.396 35.396 33.370 2.026 RESID 24 (K): H 9.276 9.276 8.626 0.650 RESID 25 (H): N 115.921 115.921 117.958 -2.037 RESID 25 (H): HA 4.703 4.703 4.760 -0.057 RESID 25 (H): C 173.364 173.364 172.556 0.808 RESID 25 (H): CA 55.781 55.781 56.074 -0.293 RESID 25 (H): CB 32.161 32.161 32.178 -0.017 RESID 25 (H): H 7.964 7.964 7.665 0.299 RESID 26 (L): N 122.215 122.215 125.153 -2.938 RESID 26 (L): HA 4.968 4.968 5.302 -0.334 RESID 26 (L): C 175.720 175.720 175.536 0.184 RESID 26 (L): CA 55.457 55.457 53.404 2.053 RESID 26 (L): CB 45.594 45.594 46.210 -0.616 RESID 26 (L): H 8.076 8.076 8.338 -0.262 RESID 27 (K): N 122.738 122.738 119.302 3.436 RESID 27 (K): HA 4.769 4.769 4.625 0.144 RESID 27 (K): C 173.953 173.953 174.822 -0.869 RESID 27 (K): CA 55.130 55.130 54.782 0.348 RESID 27 (K): CB 36.300 36.300 35.781 0.519 RESID 27 (K): H 9.113 9.113 8.635 0.478 RESID 28 (I): N 122.212 122.212 124.034 -1.822 RESID 28 (I): HA 4.776 4.776 4.615 0.161 RESID 28 (I): C 175.895 175.895 175.689 0.206 RESID 28 (I): CA 60.200 60.200 60.842 -0.641 RESID 28 (I): CB 39.200 39.200 38.481 0.719 RESID 28 (I): H 8.535 8.535 8.603 -0.068 RESID 29 (L): N 128.977 128.977 131.035 -2.058 RESID 29 (L): HA 4.715 4.715 4.524 0.191 RESID 29 (L): C 175.438 175.438 175.516 -0.078 RESID 29 (L): CA 54.100 54.100 53.375 0.725 RESID 29 (L): CB 44.132 44.132 39.825 4.307 RESID 29 (L): H 9.137 9.137 9.050 0.087 RESID 30 (N): N 124.331 124.331 121.027 3.304 RESID 30 (N): HA 5.145 5.145 4.863 0.282 RESID 30 (N): C 174.335 174.335 174.789 -0.454 RESID 30 (N): CA 52.413 52.413 51.700 0.713 RESID 30 (N): CB 39.600 39.600 38.100 1.500 RESID 30 (N): H 8.824 8.824 8.187 0.637 RESID 31 (T): N 118.685 118.685 113.958 4.727 RESID 31 (T): HA 4.796 4.796 4.600 0.196 RESID 31 (T): CA 59.600 59.600 60.175 -0.575 RESID 31 (T): CB 70.459 70.459 68.999 1.460 RESID 31 (T): H 8.456 8.456 7.696 0.760 RESID 32 (P): HA 4.290 4.290 4.385 -0.095 RESID 32 (P): C 177.197 177.197 177.394 -0.197 RESID 32 (P): CA 64.841 64.841 65.047 -0.206 RESID 32 (P): CB 32.170 32.170 32.132 0.038 RESID 33 (N): N 112.484 112.484 113.313 -0.829 RESID 33 (N): HA 4.482 4.482 4.636 -0.154 RESID 33 (N): C 174.526 174.526 174.623 -0.097 RESID 33 (N): CA 54.945 54.945 54.071 0.874 RESID 33 (N): CB 38.632 38.632 38.397 0.235 RESID 33 (N): H 8.470 8.470 8.461 0.009 RESID 34 (C): N 116.720 116.720 115.158 1.562 RESID 34 (C): HA 4.927 4.927 4.567 0.360 RESID 34 (C): C 173.762 173.762 172.706 1.056 RESID 34 (C): CA 54.810 54.810 57.219 -2.409 RESID 34 (C): CB 44.100 44.100 29.842 14.258 RESID 34 (C): H 7.663 7.663 7.128 0.535 RESID 35 (A): N 125.254 125.254 122.221 3.033 RESID 35 (A): HA 4.297 4.297 4.476 -0.179 RESID 35 (A): C 176.882 176.882 176.547 0.335 RESID 35 (A): CA 52.413 52.413 51.511 0.902 RESID 35 (A): CB 18.968 18.968 19.792 -0.824 RESID 35 (A): H 8.449 8.449 8.333 0.116 RESID 36 (L): N 122.078 122.078 120.356 1.722 RESID 36 (L): HA 4.401 4.401 4.967 -0.566 RESID 36 (L): C 176.442 176.442 176.381 0.061 RESID 36 (L): CA 56.751 56.751 54.704 2.047 RESID 36 (L): CB 42.465 42.465 42.631 -0.166 RESID 36 (L): H 8.073 8.073 8.280 -0.207 RESID 37 (Q): N 121.790 121.790 125.447 -3.657 RESID 37 (Q): HA 4.748 4.748 4.836 -0.088 RESID 37 (Q): C 173.804 173.804 174.375 -0.571 RESID 37 (Q): CA 54.400 54.400 54.813 -0.413 RESID 37 (Q): CB 32.463 32.463 32.081 0.382 RESID 37 (Q): H 8.397 8.397 8.952 -0.555 RESID 38 (I): N 123.702 123.702 123.439 0.263 RESID 38 (I): HA 4.745 4.745 4.655 0.090 RESID 38 (I): C 174.808 174.808 175.122 -0.314 RESID 38 (I): CA 60.950 60.950 59.067 1.883 RESID 38 (I): CB 39.600 39.600 38.078 1.522 RESID 38 (I): H 9.213 9.213 9.083 0.130 RESID 39 (V): N 125.930 125.930 128.709 -2.779 RESID 39 (V): HA 5.016 5.016 4.669 0.347 RESID 39 (V): C 174.741 174.741 174.103 0.638 RESID 39 (V): CA 60.950 60.950 60.868 0.082 RESID 39 (V): CB 34.426 34.426 33.561 0.865 RESID 39 (V): H 9.056 9.056 8.595 0.461 RESID 40 (A): N 127.551 127.551 130.288 -2.737 RESID 40 (A): HA 5.332 5.332 5.478 -0.146 RESID 40 (A): C 175.948 175.948 175.671 0.277 RESID 40 (A): CA 50.280 50.280 49.569 0.711 RESID 40 (A): CB 24.063 24.063 23.381 0.682 RESID 40 (A): H 9.335 9.335 9.439 -0.104 RESID 41 (R): N 118.658 118.658 120.383 -1.725 RESID 41 (R): HA 5.219 5.219 5.081 0.138 RESID 41 (R): C 176.310 176.310 175.539 0.771 RESID 41 (R): CA 54.100 54.100 53.490 0.610 RESID 41 (R): CB 32.428 32.428 31.989 0.439 RESID 41 (R): H 8.511 8.511 9.016 -0.505 RESID 42 (L): N 125.307 125.307 124.961 0.346 RESID 42 (L): HA 4.926 4.926 4.693 0.233 RESID 42 (L): C 178.475 178.475 177.961 0.514 RESID 42 (L): CA 54.329 54.329 55.219 -0.890 RESID 42 (L): CB 41.497 41.497 42.227 -0.730 RESID 42 (L): H 9.038 9.038 8.820 0.218 RESID 43 (K): N 120.597 120.597 122.576 -1.979 RESID 43 (K): HA 3.833 3.833 3.992 -0.159 RESID 43 (K): C 178.342 178.342 178.928 -0.586 RESID 43 (K): CA 59.340 59.340 59.904 -0.564 RESID 43 (K): CB 33.445 33.445 32.533 0.912 RESID 43 (K): H 8.480 8.480 8.595 -0.115 RESID 44 (N): N 114.812 114.812 116.483 -1.671 RESID 44 (N): HA 4.476 4.476 4.590 -0.114 RESID 44 (N): C 176.032 176.032 176.711 -0.679 RESID 44 (N): CA 55.780 55.780 55.335 0.445 RESID 44 (N): CB 37.507 37.507 38.168 -0.661 RESID 44 (N): H 8.725 8.725 8.471 0.254 RESID 45 (N): N 115.093 115.093 118.048 -2.955 RESID 45 (N): HA 4.738 4.738 4.637 0.101 RESID 45 (N): C 175.513 175.513 175.164 0.349 RESID 45 (N): CA 52.769 52.769 52.878 -0.109 RESID 45 (N): CB 39.211 39.211 38.656 0.555 RESID 45 (N): H 7.519 7.519 8.234 -0.715 RESID 46 (N): N 116.121 116.121 113.395 2.726 RESID 46 (N): HA 4.669 4.669 4.527 0.142 RESID 46 (N): C 174.816 174.816 173.521 1.295 RESID 46 (N): CA 54.800 54.800 54.650 0.150 RESID 46 (N): CB 39.279 39.279 37.707 1.572 RESID 46 (N): H 8.033 8.033 8.408 -0.375 RESID 47 (R): N 119.917 119.917 116.867 3.050 RESID 47 (R): HA 4.253 4.253 4.483 -0.230 RESID 47 (R): C 175.845 175.845 174.866 0.979 RESID 47 (R): CA 57.084 57.084 54.535 2.549 RESID 47 (R): CB 31.785 31.785 31.101 0.684 RESID 47 (R): H 7.981 7.981 7.721 0.260 RESID 48 (Q): N 123.497 123.497 124.007 -0.510 RESID 48 (Q): HA 5.242 5.242 5.436 -0.194 RESID 48 (Q): C 175.629 175.629 174.850 0.779 RESID 48 (Q): CA 55.780 55.780 55.277 0.503 RESID 48 (Q): CB 31.190 31.190 30.016 1.174 RESID 48 (Q): H 8.737 8.737 8.516 0.221 RESID 49 (V): N 119.819 119.819 124.906 -5.087 RESID 49 (V): HA 4.773 4.773 4.508 0.265 RESID 49 (V): C 174.235 174.235 173.368 0.867 RESID 49 (V): CA 59.266 59.266 60.081 -0.815 RESID 49 (V): CB 36.000 36.000 36.415 -0.415 RESID 49 (V): H 9.150 9.150 9.032 0.118 RESID 50 (C): N 120.721 120.721 122.051 -1.330 RESID 50 (C): HA 5.653 5.653 5.627 0.026 RESID 50 (C): C 174.078 174.078 175.297 -1.219 RESID 50 (C): CA 56.428 56.428 57.974 -1.546 RESID 50 (C): CB 45.270 45.270 27.634 17.636 RESID 50 (C): H 8.854 8.854 8.821 0.033 RESID 51 (I): N 124.038 124.038 122.960 1.078 RESID 51 (I): HA 4.510 4.510 4.547 -0.037 RESID 51 (I): C 174.775 174.775 175.180 -0.405 RESID 51 (I): CA 59.300 59.300 60.293 -0.993 RESID 51 (I): CB 39.603 39.603 40.447 -0.844 RESID 51 (I): H 8.934 8.934 8.623 0.311 RESID 52 (D): N 127.393 127.393 125.289 2.104 RESID 52 (D): HA 3.745 3.745 4.358 -0.613 RESID 52 (D): CA 51.890 51.890 53.483 -1.593 RESID 52 (D): CB 43.162 43.162 41.216 1.946 RESID 52 (D): H 8.098 8.098 8.133 -0.035 RESID 53 (P): HA 4.085 4.085 4.229 -0.144 RESID 53 (P): C 176.500 176.500 176.201 0.299 RESID 53 (P): CA 64.510 64.510 62.930 1.580 RESID 53 (P): CB 32.272 32.272 31.692 0.580 RESID 54 (K): N 116.899 116.899 116.444 0.455 RESID 54 (K): HA 4.205 4.205 4.329 -0.124 RESID 54 (K): C 176.791 176.791 177.012 -0.221 RESID 54 (K): CA 55.700 55.700 56.533 -0.833 RESID 54 (K): CB 30.800 30.800 32.561 -1.761 RESID 54 (K): H 8.129 8.129 7.637 0.492 RESID 55 (C): N 119.988 119.988 118.794 1.194 RESID 55 (C): HA 4.397 4.397 4.439 -0.042 RESID 55 (C): CA 57.075 57.075 57.456 -0.381 RESID 55 (C): CB 41.544 41.544 28.271 13.273 RESID 55 (C): H 7.989 7.989 7.519 0.470 RESID 56 (K): HA 4.127 4.127 4.174 -0.047 RESID 56 (K): C 178.326 178.326 178.300 0.026 RESID 56 (K): CA 60.600 60.600 58.916 1.684 RESID 56 (K): CB 32.800 32.800 33.050 -0.250 RESID 57 (W): N 114.860 114.860 117.115 -2.255 RESID 57 (W): HA 4.905 4.905 4.660 0.245 RESID 57 (W): C 177.803 177.803 177.752 0.051 RESID 57 (W): CA 56.240 56.240 57.891 -1.651 RESID 57 (W): CB 28.925 28.925 28.089 0.836 RESID 57 (W): H 7.274 7.274 7.832 -0.558 RESID 58 (C): N 121.960 121.960 117.418 4.542 RESID 58 (C): HA 3.917 3.917 3.689 0.228 RESID 58 (C): C 175.480 175.480 177.289 -1.809 RESID 58 (C): CA 64.835 64.835 60.323 4.512 RESID 58 (C): CB 36.367 36.367 25.474 10.893 RESID 58 (C): H 7.780 7.780 7.229 0.551 RESID 59 (Q): N 119.203 119.203 118.994 0.209 RESID 59 (Q): HA 3.947 3.947 4.033 -0.086 RESID 59 (Q): C 178.152 178.152 178.719 -0.567 RESID 59 (Q): CA 59.663 59.663 58.459 1.204 RESID 59 (Q): CB 27.972 27.972 27.720 0.252 RESID 59 (Q): H 8.073 8.073 7.772 0.301 RESID 60 (E): N 118.831 118.831 119.902 -1.071 RESID 60 (E): HA 4.121 4.121 4.174 -0.053 RESID 60 (E): C 178.367 178.367 178.695 -0.328 RESID 60 (E): CA 59.340 59.340 58.629 0.711 RESID 60 (E): CB 29.896 29.896 29.240 0.656 RESID 60 (E): H 8.085 8.085 7.849 0.236 RESID 61 (Y): N 118.802 118.802 122.093 -3.291 RESID 61 (Y): HA 4.330 4.330 4.215 0.115 RESID 61 (Y): C 177.629 177.629 177.684 -0.055 RESID 61 (Y): CA 61.281 61.281 61.409 -0.128 RESID 61 (Y): CB 38.956 38.956 38.351 0.605 RESID 61 (Y): H 7.666 7.666 7.839 -0.173 RESID 62 (L): N 119.351 119.351 118.185 1.166 RESID 62 (L): HA 3.867 3.867 3.792 0.075 RESID 62 (L): C 178.724 178.724 179.231 -0.507 RESID 62 (L): CA 57.619 57.619 58.094 -0.475 RESID 62 (L): CB 42.190 42.190 41.294 0.896 RESID 62 (L): H 8.275 8.275 8.595 -0.320 RESID 63 (E): N 118.049 118.049 117.636 0.413 RESID 63 (E): HA 3.997 3.997 4.106 -0.109 RESID 63 (E): C 178.649 178.649 178.699 -0.050 RESID 63 (E): CA 59.143 59.143 58.979 0.164 RESID 63 (E): CB 29.896 29.896 28.973 0.923 RESID 63 (E): H 8.066 8.066 7.917 0.149 RESID 64 (K): N 117.297 117.297 118.075 -0.778 RESID 64 (K): HA 4.228 4.228 4.266 -0.038 RESID 64 (K): C 178.085 178.085 178.815 -0.730 RESID 64 (K): CA 57.820 57.820 57.638 0.182 RESID 64 (K): CB 32.808 32.808 32.505 0.303 RESID 64 (K): H 7.572 7.572 7.863 -0.291 RESID 65 (A): N 121.570 121.570 122.393 -0.823 RESID 65 (A): HA 4.174 4.174 4.156 0.018 RESID 65 (A): C 178.707 178.707 179.326 -0.619 RESID 65 (A): CA 53.800 53.800 54.429 -0.629 RESID 65 (A): CB 19.534 19.534 17.984 1.550 RESID 65 (A): H 7.964 7.964 8.209 -0.245 RESID 66 (L): N 117.399 117.399 118.886 -1.487 RESID 66 (L): HA 4.325 4.325 3.964 0.361 RESID 66 (L): C 177.264 177.264 178.162 -0.898 RESID 66 (L): CA 55.457 55.457 56.925 -1.468 RESID 66 (L): CB 42.500 42.500 41.339 1.161 RESID 66 (L): H 7.888 7.888 7.718 0.170 RESID 67 (N): N 118.846 118.846 116.767 2.079 RESID 67 (N): HA 4.770 4.770 4.716 0.054 RESID 67 (N): C 174.094 174.094 175.006 -0.912 RESID 67 (N): CA 53.434 53.434 52.702 0.732 RESID 67 (N): CB 39.279 39.279 39.424 -0.145 RESID 67 (N): H 7.959 7.959 7.704 0.255 N HA C CA CB H RESID 1 (K): 6.110 0.242 ----- -2.861 1.044 0.446 RESID 2 (P): ----- 0.057 1.207 0.325 2.337 ----- RESID 3 (V): -0.895 -0.306 1.320 1.039 0.906 0.565 RESID 4 (S): -3.980 -0.379 1.242 0.635 0.241 -0.220 RESID 5 (L): 1.363 -0.308 0.447 0.366 -1.298 -0.122 RESID 6 (S): 3.550 0.202 0.638 -1.020 1.778 -0.242 RESID 7 (Y): 4.663 0.073 -0.058 0.404 0.159 0.574 RESID 8 (R): 2.516 0.165 0.573 -0.966 0.770 -0.407 RESID 9 (C): 3.706 0.246 ----- -2.932 12.565 0.071 RESID 10 (P): ----- -0.146 1.319 1.486 0.261 ----- RESID 11 (C): -3.107 0.069 ----- -3.874 11.247 0.325 RESID 12 (R): ----- -0.116 -0.328 0.340 0.580 ----- RESID 13 (F): -2.260 0.130 -0.532 -1.320 1.020 -0.324 RESID 14 (F): -0.742 0.177 0.185 -0.507 0.093 -0.053 RESID 15 (E): 0.182 -0.046 1.541 1.451 -1.558 -0.247 RESID 16 (S): 2.464 -0.492 -0.298 2.297 -0.599 0.718 RESID 17 (H): 2.520 0.463 0.335 0.189 1.957 0.079 RESID 18 (V): 3.089 -0.060 -0.675 -0.463 0.913 -0.172 RESID 19 (A): 2.995 -0.102 0.659 0.722 -1.184 0.279 RESID 20 (R): 1.926 -0.250 1.238 0.445 -0.486 -0.147 RESID 21 (A): -0.968 -0.041 0.065 0.162 0.767 0.090 RESID 22 (N): -2.566 0.232 0.780 -0.808 -0.459 0.183 RESID 23 (V): 4.662 -0.396 -0.505 1.741 -0.780 0.292 RESID 24 (K): 2.434 -0.124 -1.805 0.229 2.026 0.650 RESID 25 (H): -2.037 -0.057 0.808 -0.293 -0.017 0.299 RESID 26 (L): -2.938 -0.334 0.184 2.053 -0.616 -0.262 RESID 27 (K): 3.436 0.144 -0.869 0.348 0.519 0.478 RESID 28 (I): -1.822 0.161 0.206 -0.641 0.719 -0.068 RESID 29 (L): -2.058 0.191 -0.078 0.725 4.307 0.087 RESID 30 (N): 3.304 0.282 -0.454 0.713 1.500 0.637 RESID 31 (T): 4.727 0.196 ----- -0.575 1.460 0.760 RESID 32 (P): ----- -0.095 -0.197 -0.206 0.038 ----- RESID 33 (N): -0.829 -0.154 -0.097 0.874 0.235 0.009 RESID 34 (C): 1.562 0.360 1.056 -2.409 14.258 0.535 RESID 35 (A): 3.033 -0.179 0.335 0.902 -0.824 0.116 RESID 36 (L): 1.722 -0.566 0.061 2.047 -0.166 -0.207 RESID 37 (Q): -3.657 -0.088 -0.571 -0.413 0.382 -0.555 RESID 38 (I): 0.263 0.090 -0.314 1.883 1.522 0.130 RESID 39 (V): -2.779 0.347 0.638 0.082 0.865 0.461 RESID 40 (A): -2.737 -0.146 0.277 0.711 0.682 -0.104 RESID 41 (R): -1.725 0.138 0.771 0.610 0.439 -0.505 RESID 42 (L): 0.346 0.233 0.514 -0.890 -0.730 0.218 RESID 43 (K): -1.979 -0.159 -0.586 -0.564 0.912 -0.115 RESID 44 (N): -1.671 -0.114 -0.679 0.445 -0.661 0.254 RESID 45 (N): -2.955 0.101 0.349 -0.109 0.555 -0.715 RESID 46 (N): 2.726 0.142 1.295 0.150 1.572 -0.375 RESID 47 (R): 3.050 -0.230 0.979 2.549 0.684 0.260 RESID 48 (Q): -0.510 -0.194 0.779 0.503 1.174 0.221 RESID 49 (V): -5.087 0.265 0.867 -0.815 -0.415 0.118 RESID 50 (C): -1.330 0.026 -1.219 -1.546 17.636 0.033 RESID 51 (I): 1.078 -0.037 -0.405 -0.993 -0.844 0.311 RESID 52 (D): 2.104 -0.613 ----- -1.593 1.946 -0.035 RESID 53 (P): ----- -0.144 0.299 1.580 0.580 ----- RESID 54 (K): 0.455 -0.124 -0.221 -0.833 -1.761 0.492 RESID 55 (C): 1.194 -0.042 ----- -0.381 13.273 0.470 RESID 56 (K): ----- -0.047 0.026 1.684 -0.250 ----- RESID 57 (W): -2.255 0.245 0.051 -1.651 0.836 -0.558 RESID 58 (C): 4.542 0.228 -1.809 4.512 10.893 0.551 RESID 59 (Q): 0.209 -0.086 -0.567 1.204 0.252 0.301 RESID 60 (E): -1.071 -0.053 -0.328 0.711 0.656 0.236 RESID 61 (Y): -3.291 0.115 -0.055 -0.128 0.605 -0.173 RESID 62 (L): 1.166 0.075 -0.507 -0.475 0.896 -0.320 RESID 63 (E): 0.413 -0.109 -0.050 0.164 0.923 0.149 RESID 64 (K): -0.778 -0.038 -0.730 0.182 0.303 -0.291 RESID 65 (A): -0.823 0.018 -0.619 -0.629 1.550 -0.245 RESID 66 (L): -1.487 0.361 -0.898 -1.468 1.161 0.170 RESID 67 (N): 2.079 0.054 -0.912 0.732 -0.145 0.255 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 61 Average Difference: -0.348 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 68 Average Difference: 0.003 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.755 ppm Count: 62 Average Difference: -0.086 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 68 Average Difference: -0.082 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 4.157 ppm Count: 68 Average Difference: -1.626 +/- 3.854 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 61 Average Difference: -0.088 +/- 0.349 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.401 0.100 RESID 0 (M): C 176.102 176.102 176.459 -0.357 RESID 0 (M): CA 55.781 55.781 56.837 -1.056 RESID 0 (M): CB 33.455 33.455 32.962 0.493 RESID 1 (K): N 124.708 124.708 119.696 5.012 RESID 1 (K): HA 4.638 4.638 4.688 -0.050 RESID 1 (K): CA 54.486 54.486 54.636 -0.150 RESID 1 (K): CB 32.808 32.808 32.900 -0.092 RESID 1 (K): H 8.503 8.503 7.739 0.764 RESID 2 (P): HA 4.484 4.484 4.500 -0.016 RESID 2 (P): C 177.031 177.031 176.113 0.918 RESID 2 (P): CA 63.200 63.200 62.685 0.515 RESID 2 (P): CB 32.161 32.161 31.489 0.672 RESID 3 (V): N 120.641 120.641 126.453 -5.812 RESID 3 (V): HA 4.119 4.119 4.103 0.016 RESID 3 (V): C 176.393 176.393 175.752 0.641 RESID 3 (V): CA 62.495 62.495 62.430 0.065 RESID 3 (V): CB 33.100 33.100 31.273 1.827 RESID 3 (V): H 8.290 8.290 8.149 0.141 RESID 4 (S): N 119.097 119.097 122.217 -3.120 RESID 4 (S): HA 4.470 4.470 4.707 -0.237 RESID 4 (S): C 174.617 174.617 175.212 -0.595 RESID 4 (S): CA 58.369 58.369 57.682 0.687 RESID 4 (S): CB 64.187 64.187 63.298 0.889 RESID 4 (S): H 8.349 8.349 8.300 0.049 RESID 5 (L): N 124.723 124.723 120.848 3.875 RESID 5 (L): HA 4.380 4.380 4.504 -0.124 RESID 5 (L): C 177.355 177.355 176.890 0.465 RESID 5 (L): CA 55.388 55.388 55.833 -0.445 RESID 5 (L): CB 42.515 42.515 42.088 0.427 RESID 5 (L): H 8.339 8.339 8.140 0.199 RESID 6 (S): N 115.926 115.926 116.449 -0.523 RESID 6 (S): HA 4.414 4.414 4.706 -0.292 RESID 6 (S): C 174.235 174.235 173.162 1.073 RESID 6 (S): CA 58.369 58.369 57.680 0.689 RESID 6 (S): CB 64.187 64.187 63.415 0.772 RESID 6 (S): H 8.199 8.199 8.141 0.058 RESID 7 (Y): N 122.124 122.124 122.539 -0.415 RESID 7 (Y): HA 4.576 4.576 4.940 -0.364 RESID 7 (Y): C 175.530 175.530 174.717 0.813 RESID 7 (Y): CA 58.008 58.008 56.516 1.492 RESID 7 (Y): CB 38.969 38.969 39.669 -0.700 RESID 7 (Y): H 8.049 8.049 7.831 0.218 RESID 8 (R): N 121.947 121.947 120.436 1.511 RESID 8 (R): HA 4.326 4.326 4.465 -0.139 RESID 8 (R): C 175.845 175.845 174.896 0.949 RESID 8 (R): CA 56.104 56.104 55.997 0.107 RESID 8 (R): CB 31.100 31.100 31.773 -0.673 RESID 8 (R): H 8.177 8.177 8.492 -0.315 RESID 9 (C): N 120.943 120.943 117.933 3.010 RESID 9 (C): HA 4.954 4.954 4.845 0.109 RESID 9 (C): CA 53.127 53.127 56.571 -3.443 RESID 9 (C): CB 40.218 40.218 27.884 12.334 RESID 9 (C): H 8.173 8.173 8.219 -0.046 RESID 10 (P): HA 4.352 4.352 4.522 -0.170 RESID 10 (P): C 177.347 177.347 175.852 1.495 RESID 10 (P): CA 64.859 64.859 63.856 1.003 RESID 10 (P): CB 32.508 32.508 32.305 0.203 RESID 11 (C): N 114.096 114.096 116.976 -2.880 RESID 11 (C): HA 4.725 4.725 4.613 0.112 RESID 11 (C): CA 53.429 53.429 58.160 -4.731 RESID 11 (C): CB 39.279 39.279 28.735 10.543 RESID 11 (C): H 8.232 8.232 7.899 0.333 RESID 12 (R): HA 4.069 4.069 4.114 -0.045 RESID 12 (R): C 175.106 175.106 174.739 0.367 RESID 12 (R): CA 57.000 57.000 56.938 0.062 RESID 12 (R): CB 31.500 31.500 30.992 0.508 RESID 13 (F): N 116.259 116.259 116.419 -0.160 RESID 13 (F): HA 4.630 4.630 4.680 -0.050 RESID 13 (F): C 174.227 174.227 174.322 -0.095 RESID 13 (F): CA 55.971 55.971 56.277 -0.306 RESID 13 (F): CB 41.059 41.059 41.515 -0.456 RESID 13 (F): H 7.572 7.572 7.510 0.062 RESID 14 (F): N 119.623 119.623 119.496 0.127 RESID 14 (F): HA 4.936 4.936 4.815 0.121 RESID 14 (F): C 175.496 175.496 175.041 0.455 RESID 14 (F): CA 56.147 56.147 56.792 -0.645 RESID 14 (F): CB 41.544 41.544 42.444 -0.900 RESID 14 (F): H 8.450 8.450 8.508 -0.058 RESID 15 (E): N 122.147 122.147 122.261 -0.114 RESID 15 (E): HA 4.635 4.635 4.622 0.013 RESID 15 (E): C 176.990 176.990 176.489 0.501 RESID 15 (E): CA 55.780 55.780 54.769 1.012 RESID 15 (E): CB 31.109 31.109 31.334 -0.225 RESID 15 (E): H 8.956 8.956 8.976 -0.019 RESID 16 (S): N 119.943 119.943 120.871 -0.928 RESID 16 (S): HA 4.598 4.598 4.173 0.425 RESID 16 (S): C 174.385 174.385 174.424 -0.039 RESID 16 (S): CA 59.799 59.799 60.462 -0.663 RESID 16 (S): CB 64.517 64.517 63.395 1.122 RESID 16 (S): H 8.943 8.943 8.944 -0.001 RESID 17 (H): N 119.124 119.124 119.772 -0.648 RESID 17 (H): HA 4.700 4.700 4.804 -0.104 RESID 17 (H): C 174.567 174.567 173.660 0.907 RESID 17 (H): CA 56.751 56.751 54.591 2.160 RESID 17 (H): CB 29.896 29.896 28.518 1.378 RESID 17 (H): H 8.649 8.649 8.012 0.637 RESID 18 (V): N 121.960 121.960 123.486 -1.526 RESID 18 (V): HA 4.157 4.157 4.257 -0.100 RESID 18 (V): C 175.140 175.140 175.307 -0.167 RESID 18 (V): CA 61.928 61.928 61.548 0.380 RESID 18 (V): CB 33.700 33.700 33.467 0.233 RESID 18 (V): H 7.876 7.876 7.980 -0.104 RESID 19 (A): N 132.226 132.226 129.424 2.802 RESID 19 (A): HA 4.515 4.515 4.660 -0.145 RESID 19 (A): C 178.060 178.060 177.939 0.121 RESID 19 (A): CA 51.500 51.500 51.011 0.489 RESID 19 (A): CB 18.884 18.884 19.645 -0.761 RESID 19 (A): H 8.843 8.843 8.563 0.280 RESID 20 (R): N 125.791 125.791 125.064 0.727 RESID 20 (R): HA 2.837 2.837 3.069 -0.232 RESID 20 (R): C 178.459 178.459 177.227 1.232 RESID 20 (R): CA 58.639 58.639 58.480 0.159 RESID 20 (R): CB 28.925 28.925 29.539 -0.614 RESID 20 (R): H 8.196 8.196 8.691 -0.495 RESID 21 (A): N 117.396 117.396 118.245 -0.849 RESID 21 (A): HA 4.082 4.082 4.202 -0.120 RESID 21 (A): C 177.745 177.745 177.310 0.435 RESID 21 (A): CA 53.809 53.809 53.258 0.551 RESID 21 (A): CB 18.884 18.884 18.404 0.480 RESID 21 (A): H 8.309 8.309 8.188 0.121 RESID 22 (N): N 113.201 113.201 115.924 -2.723 RESID 22 (N): HA 4.974 4.974 4.780 0.194 RESID 22 (N): C 174.999 174.999 173.994 1.005 RESID 22 (N): CA 52.590 52.590 52.615 -0.025 RESID 22 (N): CB 39.900 39.900 39.946 -0.046 RESID 22 (N): H 7.796 7.796 7.769 0.027 RESID 23 (V): N 117.829 117.829 114.648 3.181 RESID 23 (V): HA 4.488 4.488 4.771 -0.283 RESID 23 (V): C 174.393 174.393 175.024 -0.631 RESID 23 (V): CA 62.250 62.250 60.440 1.810 RESID 23 (V): CB 33.700 33.700 33.843 -0.143 RESID 23 (V): H 7.477 7.477 7.048 0.429 RESID 24 (K): N 123.962 123.962 122.800 1.162 RESID 24 (K): HA 4.480 4.480 4.463 0.017 RESID 24 (K): C 175.090 175.090 177.155 -2.065 RESID 24 (K): CA 56.104 56.104 56.462 -0.358 RESID 24 (K): CB 35.396 35.396 33.470 1.926 RESID 24 (K): H 9.276 9.276 8.897 0.379 RESID 25 (H): N 115.921 115.921 118.686 -2.765 RESID 25 (H): HA 4.703 4.703 4.753 -0.050 RESID 25 (H): C 173.364 173.364 172.483 0.881 RESID 25 (H): CA 55.781 55.781 55.347 0.434 RESID 25 (H): CB 32.161 32.161 32.902 -0.741 RESID 25 (H): H 7.964 7.964 7.763 0.201 RESID 26 (L): N 122.215 122.215 125.300 -3.085 RESID 26 (L): HA 4.968 4.968 5.077 -0.109 RESID 26 (L): C 175.720 175.720 174.749 0.971 RESID 26 (L): CA 55.457 55.457 53.205 2.252 RESID 26 (L): CB 45.594 45.594 45.840 -0.246 RESID 26 (L): H 8.076 8.076 8.349 -0.273 RESID 27 (K): N 122.738 122.738 123.043 -0.305 RESID 27 (K): HA 4.769 4.769 4.709 0.060 RESID 27 (K): C 173.953 173.953 174.901 -0.948 RESID 27 (K): CA 55.130 55.130 54.026 1.104 RESID 27 (K): CB 36.300 36.300 35.854 0.446 RESID 27 (K): H 9.113 9.113 8.923 0.190 RESID 28 (I): N 122.212 122.212 122.766 -0.554 RESID 28 (I): HA 4.776 4.776 4.839 -0.063 RESID 28 (I): C 175.895 175.895 176.109 -0.214 RESID 28 (I): CA 60.200 60.200 60.868 -0.668 RESID 28 (I): CB 39.200 39.200 38.679 0.521 RESID 28 (I): H 8.535 8.535 8.594 -0.059 RESID 29 (L): N 128.977 128.977 130.735 -1.758 RESID 29 (L): HA 4.715 4.715 4.674 0.041 RESID 29 (L): C 175.438 175.438 175.147 0.291 RESID 29 (L): CA 54.100 54.100 53.286 0.813 RESID 29 (L): CB 44.132 44.132 40.131 4.001 RESID 29 (L): H 9.137 9.137 8.625 0.512 RESID 30 (N): N 124.331 124.331 118.761 5.570 RESID 30 (N): HA 5.145 5.145 4.883 0.262 RESID 30 (N): C 174.335 174.335 174.835 -0.500 RESID 30 (N): CA 52.413 52.413 51.911 0.502 RESID 30 (N): CB 39.600 39.600 38.228 1.372 RESID 30 (N): H 8.824 8.824 8.184 0.640 RESID 31 (T): N 118.685 118.685 114.400 4.285 RESID 31 (T): HA 4.796 4.796 4.798 -0.002 RESID 31 (T): CA 59.600 59.600 58.509 1.091 RESID 31 (T): CB 70.459 70.459 69.550 0.909 RESID 31 (T): H 8.456 8.456 7.848 0.608 RESID 32 (P): HA 4.290 4.290 4.455 -0.165 RESID 32 (P): C 177.197 177.197 177.358 -0.161 RESID 32 (P): CA 64.841 64.841 64.590 0.251 RESID 32 (P): CB 32.170 32.170 32.080 0.090 RESID 33 (N): N 112.484 112.484 115.356 -2.872 RESID 33 (N): HA 4.482 4.482 4.741 -0.259 RESID 33 (N): C 174.526 174.526 174.366 0.160 RESID 33 (N): CA 54.945 54.945 53.416 1.529 RESID 33 (N): CB 38.632 38.632 38.775 -0.143 RESID 33 (N): H 8.470 8.470 8.550 -0.080 RESID 34 (C): N 116.720 116.720 115.327 1.393 RESID 34 (C): HA 4.927 4.927 4.645 0.282 RESID 34 (C): C 173.762 173.762 172.967 0.795 RESID 34 (C): CA 54.810 54.810 57.007 -2.197 RESID 34 (C): CB 44.100 44.100 29.972 14.128 RESID 34 (C): H 7.663 7.663 7.164 0.499 RESID 35 (A): N 125.254 125.254 122.226 3.028 RESID 35 (A): HA 4.297 4.297 4.484 -0.187 RESID 35 (A): C 176.882 176.882 176.182 0.700 RESID 35 (A): CA 52.413 52.413 51.443 0.970 RESID 35 (A): CB 18.968 18.968 20.038 -1.070 RESID 35 (A): H 8.449 8.449 8.216 0.233 RESID 36 (L): N 122.078 122.078 119.384 2.694 RESID 36 (L): HA 4.401 4.401 4.840 -0.439 RESID 36 (L): C 176.442 176.442 176.150 0.292 RESID 36 (L): CA 56.751 56.751 54.153 2.598 RESID 36 (L): CB 42.465 42.465 42.241 0.224 RESID 36 (L): H 8.073 8.073 8.155 -0.082 RESID 37 (Q): N 121.790 121.790 123.627 -1.837 RESID 37 (Q): HA 4.748 4.748 4.905 -0.157 RESID 37 (Q): C 173.804 173.804 174.946 -1.142 RESID 37 (Q): CA 54.400 54.400 54.134 0.266 RESID 37 (Q): CB 32.463 32.463 32.474 -0.010 RESID 37 (Q): H 8.397 8.397 9.108 -0.711 RESID 38 (I): N 123.702 123.702 122.855 0.847 RESID 38 (I): HA 4.745 4.745 4.499 0.246 RESID 38 (I): C 174.808 174.808 174.583 0.225 RESID 38 (I): CA 60.950 60.950 59.301 1.649 RESID 38 (I): CB 39.600 39.600 38.778 0.822 RESID 38 (I): H 9.213 9.213 8.374 0.839 RESID 39 (V): N 125.930 125.930 129.219 -3.289 RESID 39 (V): HA 5.016 5.016 4.871 0.145 RESID 39 (V): C 174.741 174.741 174.013 0.728 RESID 39 (V): CA 60.950 60.950 60.875 0.075 RESID 39 (V): CB 34.426 34.426 34.047 0.379 RESID 39 (V): H 9.056 9.056 8.375 0.681 RESID 40 (A): N 127.551 127.551 129.709 -2.158 RESID 40 (A): HA 5.332 5.332 5.290 0.042 RESID 40 (A): C 175.948 175.948 175.317 0.631 RESID 40 (A): CA 50.280 50.280 50.031 0.249 RESID 40 (A): CB 24.063 24.063 23.354 0.709 RESID 40 (A): H 9.335 9.335 9.430 -0.095 RESID 41 (R): N 118.658 118.658 120.739 -2.081 RESID 41 (R): HA 5.219 5.219 5.108 0.111 RESID 41 (R): C 176.310 176.310 175.655 0.655 RESID 41 (R): CA 54.100 54.100 53.420 0.680 RESID 41 (R): CB 32.428 32.428 31.456 0.972 RESID 41 (R): H 8.511 8.511 9.004 -0.493 RESID 42 (L): N 125.307 125.307 125.432 -0.125 RESID 42 (L): HA 4.926 4.926 4.663 0.263 RESID 42 (L): C 178.475 178.475 178.012 0.463 RESID 42 (L): CA 54.329 54.329 55.262 -0.933 RESID 42 (L): CB 41.497 41.497 42.194 -0.697 RESID 42 (L): H 9.038 9.038 9.019 0.019 RESID 43 (K): N 120.597 120.597 123.262 -2.665 RESID 43 (K): HA 3.833 3.833 3.965 -0.132 RESID 43 (K): C 178.342 178.342 178.529 -0.187 RESID 43 (K): CA 59.340 59.340 60.050 -0.710 RESID 43 (K): CB 33.445 33.445 32.472 0.973 RESID 43 (K): H 8.480 8.480 8.828 -0.348 RESID 44 (N): N 114.812 114.812 116.289 -1.477 RESID 44 (N): HA 4.476 4.476 4.532 -0.056 RESID 44 (N): C 176.032 176.032 176.374 -0.342 RESID 44 (N): CA 55.780 55.780 55.400 0.380 RESID 44 (N): CB 37.507 37.507 37.582 -0.075 RESID 44 (N): H 8.725 8.725 8.474 0.251 RESID 45 (N): N 115.093 115.093 118.271 -3.178 RESID 45 (N): HA 4.738 4.738 4.567 0.171 RESID 45 (N): C 175.513 175.513 175.266 0.247 RESID 45 (N): CA 52.769 52.769 53.007 -0.238 RESID 45 (N): CB 39.211 39.211 38.696 0.515 RESID 45 (N): H 7.519 7.519 8.049 -0.530 RESID 46 (N): N 116.121 116.121 114.171 1.950 RESID 46 (N): HA 4.669 4.669 4.630 0.039 RESID 46 (N): C 174.816 174.816 173.446 1.370 RESID 46 (N): CA 54.800 54.800 54.833 -0.033 RESID 46 (N): CB 39.279 39.279 37.559 1.720 RESID 46 (N): H 8.033 8.033 8.505 -0.472 RESID 47 (R): N 119.917 119.917 118.200 1.717 RESID 47 (R): HA 4.253 4.253 4.454 -0.201 RESID 47 (R): C 175.845 175.845 175.159 0.686 RESID 47 (R): CA 57.084 57.084 55.645 1.439 RESID 47 (R): CB 31.785 31.785 31.465 0.320 RESID 47 (R): H 7.981 7.981 7.852 0.129 RESID 48 (Q): N 123.497 123.497 123.216 0.281 RESID 48 (Q): HA 5.242 5.242 5.326 -0.084 RESID 48 (Q): C 175.629 175.629 174.982 0.647 RESID 48 (Q): CA 55.780 55.780 55.454 0.326 RESID 48 (Q): CB 31.190 31.190 29.922 1.268 RESID 48 (Q): H 8.737 8.737 8.511 0.226 RESID 49 (V): N 119.819 119.819 125.116 -5.297 RESID 49 (V): HA 4.773 4.773 4.490 0.283 RESID 49 (V): C 174.235 174.235 173.174 1.061 RESID 49 (V): CA 59.266 59.266 59.649 -0.383 RESID 49 (V): CB 36.000 36.000 36.037 -0.037 RESID 49 (V): H 9.150 9.150 9.239 -0.089 RESID 50 (C): N 120.721 120.721 123.580 -2.859 RESID 50 (C): HA 5.653 5.653 5.672 -0.019 RESID 50 (C): C 174.078 174.078 174.687 -0.609 RESID 50 (C): CA 56.428 56.428 56.669 -0.240 RESID 50 (C): CB 45.270 45.270 27.689 17.581 RESID 50 (C): H 8.854 8.854 8.720 0.134 RESID 51 (I): N 124.038 124.038 127.284 -3.246 RESID 51 (I): HA 4.510 4.510 4.658 -0.148 RESID 51 (I): C 174.775 174.775 174.806 -0.031 RESID 51 (I): CA 59.300 59.300 60.654 -1.354 RESID 51 (I): CB 39.603 39.603 40.267 -0.664 RESID 51 (I): H 8.934 8.934 9.244 -0.310 RESID 52 (D): N 127.393 127.393 123.331 4.062 RESID 52 (D): HA 3.745 3.745 4.481 -0.736 RESID 52 (D): CA 51.890 51.890 51.785 0.105 RESID 52 (D): CB 43.162 43.162 42.476 0.686 RESID 52 (D): H 8.098 8.098 8.107 -0.009 RESID 53 (P): HA 4.085 4.085 4.282 -0.197 RESID 53 (P): C 176.500 176.500 175.812 0.688 RESID 53 (P): CA 64.510 64.510 63.360 1.150 RESID 53 (P): CB 32.272 32.272 31.632 0.640 RESID 54 (K): N 116.899 116.899 116.947 -0.048 RESID 54 (K): HA 4.205 4.205 4.339 -0.134 RESID 54 (K): C 176.791 176.791 177.161 -0.370 RESID 54 (K): CA 55.700 55.700 55.943 -0.243 RESID 54 (K): CB 30.800 30.800 32.788 -1.988 RESID 54 (K): H 8.129 8.129 7.628 0.501 RESID 55 (C): N 119.988 119.988 118.642 1.346 RESID 55 (C): HA 4.397 4.397 4.280 0.117 RESID 55 (C): CA 57.075 57.075 58.106 -1.031 RESID 55 (C): CB 41.544 41.544 28.678 12.866 RESID 55 (C): H 7.989 7.989 7.378 0.611 RESID 56 (K): HA 4.127 4.127 4.076 0.051 RESID 56 (K): C 178.326 178.326 178.335 -0.009 RESID 56 (K): CA 60.600 60.600 59.427 1.173 RESID 56 (K): CB 32.800 32.800 32.992 -0.192 RESID 57 (W): N 114.860 114.860 116.529 -1.669 RESID 57 (W): HA 4.905 4.905 4.679 0.226 RESID 57 (W): C 177.803 177.803 177.606 0.197 RESID 57 (W): CA 56.240 56.240 57.762 -1.522 RESID 57 (W): CB 28.925 28.925 28.244 0.681 RESID 57 (W): H 7.274 7.274 7.843 -0.569 RESID 58 (C): N 121.960 121.960 117.589 4.371 RESID 58 (C): HA 3.917 3.917 4.192 -0.275 RESID 58 (C): C 175.480 175.480 177.263 -1.783 RESID 58 (C): CA 64.835 64.835 60.538 4.296 RESID 58 (C): CB 36.367 36.367 25.789 10.578 RESID 58 (C): H 7.780 7.780 7.422 0.358 RESID 59 (Q): N 119.203 119.203 118.824 0.379 RESID 59 (Q): HA 3.947 3.947 4.034 -0.087 RESID 59 (Q): C 178.152 178.152 178.572 -0.420 RESID 59 (Q): CA 59.663 59.663 58.358 1.305 RESID 59 (Q): CB 27.972 27.972 27.592 0.380 RESID 59 (Q): H 8.073 8.073 7.944 0.129 RESID 60 (E): N 118.831 118.831 119.947 -1.116 RESID 60 (E): HA 4.121 4.121 4.200 -0.079 RESID 60 (E): C 178.367 178.367 178.699 -0.332 RESID 60 (E): CA 59.340 59.340 58.506 0.834 RESID 60 (E): CB 29.896 29.896 29.444 0.452 RESID 60 (E): H 8.085 8.085 7.813 0.272 RESID 61 (Y): N 118.802 118.802 121.791 -2.989 RESID 61 (Y): HA 4.330 4.330 4.250 0.080 RESID 61 (Y): C 177.629 177.629 177.677 -0.048 RESID 61 (Y): CA 61.281 61.281 61.087 0.195 RESID 61 (Y): CB 38.956 38.956 38.326 0.630 RESID 61 (Y): H 7.666 7.666 8.197 -0.531 RESID 62 (L): N 119.351 119.351 118.891 0.460 RESID 62 (L): HA 3.867 3.867 3.347 0.520 RESID 62 (L): C 178.724 178.724 179.177 -0.453 RESID 62 (L): CA 57.619 57.619 57.920 -0.301 RESID 62 (L): CB 42.190 42.190 41.191 0.999 RESID 62 (L): H 8.275 8.275 8.678 -0.403 RESID 63 (E): N 118.049 118.049 117.586 0.463 RESID 63 (E): HA 3.997 3.997 4.060 -0.063 RESID 63 (E): C 178.649 178.649 178.375 0.274 RESID 63 (E): CA 59.143 59.143 58.651 0.492 RESID 63 (E): CB 29.896 29.896 29.104 0.792 RESID 63 (E): H 8.066 8.066 7.843 0.223 RESID 64 (K): N 117.297 117.297 118.234 -0.937 RESID 64 (K): HA 4.228 4.228 4.256 -0.028 RESID 64 (K): C 178.085 178.085 178.700 -0.615 RESID 64 (K): CA 57.820 57.820 57.402 0.418 RESID 64 (K): CB 32.808 32.808 32.595 0.213 RESID 64 (K): H 7.572 7.572 7.620 -0.048 RESID 65 (A): N 121.570 121.570 122.320 -0.750 RESID 65 (A): HA 4.174 4.174 4.207 -0.033 RESID 65 (A): C 178.707 178.707 179.420 -0.713 RESID 65 (A): CA 53.800 53.800 54.493 -0.693 RESID 65 (A): CB 19.534 19.534 18.033 1.501 RESID 65 (A): H 7.964 7.964 8.347 -0.383 RESID 66 (L): N 117.399 117.399 118.615 -1.216 RESID 66 (L): HA 4.325 4.325 4.023 0.302 RESID 66 (L): C 177.264 177.264 178.393 -1.129 RESID 66 (L): CA 55.457 55.457 56.198 -0.741 RESID 66 (L): CB 42.500 42.500 40.562 1.938 RESID 66 (L): H 7.888 7.888 7.662 0.226 RESID 67 (N): N 118.846 118.846 118.295 0.551 RESID 67 (N): HA 4.770 4.770 4.572 0.198 RESID 67 (N): C 174.094 174.094 175.603 -1.509 RESID 67 (N): CA 53.434 53.434 55.056 -1.622 RESID 67 (N): CB 39.279 39.279 39.441 -0.162 RESID 67 (N): H 7.959 7.959 7.716 0.243 N HA C CA CB H RESID 1 (K): 5.012 -0.050 ----- -0.150 -0.092 0.764 RESID 2 (P): ----- -0.016 0.918 0.515 0.672 ----- RESID 3 (V): -5.812 0.016 0.641 0.065 1.827 0.141 RESID 4 (S): -3.120 -0.237 -0.595 0.687 0.889 0.049 RESID 5 (L): 3.875 -0.124 0.465 -0.445 0.427 0.199 RESID 6 (S): -0.523 -0.292 1.073 0.689 0.772 0.058 RESID 7 (Y): -0.415 -0.364 0.813 1.492 -0.700 0.218 RESID 8 (R): 1.511 -0.139 0.949 0.107 -0.673 -0.315 RESID 9 (C): 3.010 0.109 ----- -3.443 12.334 -0.046 RESID 10 (P): ----- -0.170 1.495 1.003 0.203 ----- RESID 11 (C): -2.880 0.112 ----- -4.731 10.543 0.333 RESID 12 (R): ----- -0.045 0.367 0.062 0.508 ----- RESID 13 (F): -0.160 -0.050 -0.095 -0.306 -0.456 0.062 RESID 14 (F): 0.127 0.121 0.455 -0.645 -0.900 -0.058 RESID 15 (E): -0.114 0.013 0.501 1.012 -0.225 -0.019 RESID 16 (S): -0.928 0.425 -0.039 -0.663 1.122 -0.001 RESID 17 (H): -0.648 -0.104 0.907 2.160 1.378 0.637 RESID 18 (V): -1.526 -0.100 -0.167 0.380 0.233 -0.104 RESID 19 (A): 2.802 -0.145 0.121 0.489 -0.761 0.280 RESID 20 (R): 0.727 -0.232 1.232 0.159 -0.614 -0.495 RESID 21 (A): -0.849 -0.120 0.435 0.551 0.480 0.121 RESID 22 (N): -2.723 0.194 1.005 -0.025 -0.046 0.027 RESID 23 (V): 3.181 -0.283 -0.631 1.810 -0.143 0.429 RESID 24 (K): 1.162 0.017 -2.065 -0.358 1.926 0.379 RESID 25 (H): -2.765 -0.050 0.881 0.434 -0.741 0.201 RESID 26 (L): -3.085 -0.109 0.971 2.252 -0.246 -0.273 RESID 27 (K): -0.305 0.060 -0.948 1.104 0.446 0.190 RESID 28 (I): -0.554 -0.063 -0.214 -0.668 0.521 -0.059 RESID 29 (L): -1.758 0.041 0.291 0.813 4.001 0.512 RESID 30 (N): 5.570 0.262 -0.500 0.502 1.372 0.640 RESID 31 (T): 4.285 -0.002 ----- 1.091 0.909 0.608 RESID 32 (P): ----- -0.165 -0.161 0.251 0.090 ----- RESID 33 (N): -2.872 -0.259 0.160 1.529 -0.143 -0.080 RESID 34 (C): 1.393 0.282 0.795 -2.197 14.128 0.499 RESID 35 (A): 3.028 -0.187 0.700 0.970 -1.070 0.233 RESID 36 (L): 2.694 -0.439 0.292 2.598 0.224 -0.082 RESID 37 (Q): -1.837 -0.157 -1.142 0.266 -0.010 -0.711 RESID 38 (I): 0.847 0.246 0.225 1.649 0.822 0.839 RESID 39 (V): -3.289 0.145 0.728 0.075 0.379 0.681 RESID 40 (A): -2.158 0.042 0.631 0.249 0.709 -0.095 RESID 41 (R): -2.081 0.111 0.655 0.680 0.972 -0.493 RESID 42 (L): -0.125 0.263 0.463 -0.933 -0.697 0.019 RESID 43 (K): -2.665 -0.132 -0.187 -0.710 0.973 -0.348 RESID 44 (N): -1.477 -0.056 -0.342 0.380 -0.075 0.251 RESID 45 (N): -3.178 0.171 0.247 -0.238 0.515 -0.530 RESID 46 (N): 1.950 0.039 1.370 -0.033 1.720 -0.472 RESID 47 (R): 1.717 -0.201 0.686 1.439 0.320 0.129 RESID 48 (Q): 0.281 -0.084 0.647 0.326 1.268 0.226 RESID 49 (V): -5.297 0.283 1.061 -0.383 -0.037 -0.089 RESID 50 (C): -2.859 -0.019 -0.609 -0.240 17.581 0.134 RESID 51 (I): -3.246 -0.148 -0.031 -1.354 -0.664 -0.310 RESID 52 (D): 4.062 -0.736 ----- 0.105 0.686 -0.009 RESID 53 (P): ----- -0.197 0.688 1.150 0.640 ----- RESID 54 (K): -0.048 -0.134 -0.370 -0.243 -1.988 0.501 RESID 55 (C): 1.346 0.117 ----- -1.031 12.866 0.611 RESID 56 (K): ----- 0.051 -0.009 1.173 -0.192 ----- RESID 57 (W): -1.669 0.226 0.197 -1.522 0.681 -0.569 RESID 58 (C): 4.371 -0.275 -1.783 4.296 10.578 0.358 RESID 59 (Q): 0.379 -0.087 -0.420 1.305 0.380 0.129 RESID 60 (E): -1.116 -0.079 -0.332 0.834 0.452 0.272 RESID 61 (Y): -2.989 0.080 -0.048 0.195 0.630 -0.531 RESID 62 (L): 0.460 0.520 -0.453 -0.301 0.999 -0.403 RESID 63 (E): 0.463 -0.063 0.274 0.492 0.792 0.223 RESID 64 (K): -0.937 -0.028 -0.615 0.418 0.213 -0.048 RESID 65 (A): -0.750 -0.033 -0.713 -0.693 1.501 -0.383 RESID 66 (L): -1.216 0.302 -1.129 -0.741 1.938 0.226 RESID 67 (N): 0.551 0.198 -1.509 -1.622 -0.162 0.243 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 61 Average Difference: 0.216 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 68 Average Difference: 0.024 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 62 Average Difference: -0.127 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 68 Average Difference: -0.192 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 4.039 ppm Count: 68 Average Difference: -1.507 +/- 3.775 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 61 Average Difference: -0.080 +/- 0.362 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.488 0.013 RESID 0 (M): C 176.102 176.102 175.979 0.123 RESID 0 (M): CA 55.781 55.781 55.874 -0.094 RESID 0 (M): CB 33.455 33.455 33.243 0.212 RESID 1 (K): N 124.708 124.708 125.761 -1.053 RESID 1 (K): HA 4.638 4.638 4.611 0.027 RESID 1 (K): CA 54.486 54.486 54.648 -0.162 RESID 1 (K): CB 32.808 32.808 32.729 0.079 RESID 1 (K): H 8.503 8.503 8.358 0.145 RESID 2 (P): HA 4.484 4.484 4.485 -0.001 RESID 2 (P): C 177.031 177.031 176.868 0.163 RESID 2 (P): CA 63.200 63.200 62.696 0.504 RESID 2 (P): CB 32.161 32.161 32.122 0.039 RESID 3 (V): N 120.641 120.641 120.224 0.417 RESID 3 (V): HA 4.119 4.119 3.904 0.215 RESID 3 (V): C 176.393 176.393 175.066 1.327 RESID 3 (V): CA 62.495 62.495 62.905 -0.410 RESID 3 (V): CB 33.100 33.100 31.732 1.369 RESID 3 (V): H 8.290 8.290 8.276 0.014 RESID 4 (S): N 119.097 119.097 120.360 -1.263 RESID 4 (S): HA 4.470 4.470 4.850 -0.380 RESID 4 (S): C 174.617 174.617 173.782 0.835 RESID 4 (S): CA 58.369 58.369 57.943 0.426 RESID 4 (S): CB 64.187 64.187 63.539 0.648 RESID 4 (S): H 8.349 8.349 8.279 0.070 RESID 5 (L): N 124.723 124.723 122.259 2.464 RESID 5 (L): HA 4.380 4.380 4.703 -0.323 RESID 5 (L): C 177.355 177.355 177.147 0.208 RESID 5 (L): CA 55.388 55.388 53.867 1.521 RESID 5 (L): CB 42.515 42.515 42.804 -0.289 RESID 5 (L): H 8.339 8.339 7.914 0.425 RESID 6 (S): N 115.926 115.926 111.451 4.475 RESID 6 (S): HA 4.414 4.414 4.076 0.338 RESID 6 (S): C 174.235 174.235 174.398 -0.163 RESID 6 (S): CA 58.369 58.369 59.630 -1.261 RESID 6 (S): CB 64.187 64.187 62.425 1.762 RESID 6 (S): H 8.199 8.199 8.621 -0.422 RESID 7 (Y): N 122.124 122.124 116.895 5.229 RESID 7 (Y): HA 4.576 4.576 4.352 0.224 RESID 7 (Y): C 175.530 175.530 176.807 -1.277 RESID 7 (Y): CA 58.008 58.008 58.752 -0.744 RESID 7 (Y): CB 38.969 38.969 38.153 0.816 RESID 7 (Y): H 8.049 8.049 7.834 0.215 RESID 8 (R): N 121.947 121.947 116.213 5.734 RESID 8 (R): HA 4.326 4.326 3.768 0.558 RESID 8 (R): C 175.845 175.845 175.341 0.504 RESID 8 (R): CA 56.104 56.104 58.608 -2.503 RESID 8 (R): CB 31.100 31.100 28.632 2.468 RESID 8 (R): H 8.177 8.177 7.899 0.278 RESID 9 (C): N 120.943 120.943 118.842 2.101 RESID 9 (C): HA 4.954 4.954 5.022 -0.068 RESID 9 (C): CA 53.127 53.127 56.216 -3.089 RESID 9 (C): CB 40.218 40.218 28.073 12.145 RESID 9 (C): H 8.173 8.173 8.245 -0.072 RESID 10 (P): HA 4.352 4.352 4.252 0.100 RESID 10 (P): C 177.347 177.347 176.083 1.264 RESID 10 (P): CA 64.859 64.859 63.886 0.973 RESID 10 (P): CB 32.508 32.508 32.001 0.507 RESID 11 (C): N 114.096 114.096 117.344 -3.248 RESID 11 (C): HA 4.725 4.725 4.742 -0.017 RESID 11 (C): CA 53.429 53.429 56.697 -3.268 RESID 11 (C): CB 39.279 39.279 28.483 10.796 RESID 11 (C): H 8.232 8.232 7.740 0.492 RESID 12 (R): HA 4.069 4.069 4.108 -0.039 RESID 12 (R): C 175.106 175.106 175.088 0.018 RESID 12 (R): CA 57.000 57.000 56.861 0.139 RESID 12 (R): CB 31.500 31.500 30.521 0.979 RESID 13 (F): N 116.259 116.259 117.992 -1.733 RESID 13 (F): HA 4.630 4.630 4.696 -0.066 RESID 13 (F): C 174.227 174.227 174.414 -0.187 RESID 13 (F): CA 55.971 55.971 56.745 -0.774 RESID 13 (F): CB 41.059 41.059 41.436 -0.377 RESID 13 (F): H 7.572 7.572 7.451 0.121 RESID 14 (F): N 119.623 119.623 119.163 0.460 RESID 14 (F): HA 4.936 4.936 4.779 0.157 RESID 14 (F): C 175.496 175.496 174.905 0.591 RESID 14 (F): CA 56.147 56.147 56.357 -0.210 RESID 14 (F): CB 41.544 41.544 42.754 -1.210 RESID 14 (F): H 8.450 8.450 8.495 -0.045 RESID 15 (E): N 122.147 122.147 122.890 -0.743 RESID 15 (E): HA 4.635 4.635 4.636 -0.001 RESID 15 (E): C 176.990 176.990 175.735 1.255 RESID 15 (E): CA 55.780 55.780 54.671 1.109 RESID 15 (E): CB 31.109 31.109 31.171 -0.062 RESID 15 (E): H 8.956 8.956 9.250 -0.294 RESID 16 (S): N 119.943 119.943 121.067 -1.124 RESID 16 (S): HA 4.598 4.598 4.088 0.510 RESID 16 (S): C 174.385 174.385 174.343 0.042 RESID 16 (S): CA 59.799 59.799 59.023 0.777 RESID 16 (S): CB 64.517 64.517 63.099 1.418 RESID 16 (S): H 8.943 8.943 8.863 0.080 RESID 17 (H): N 119.124 119.124 121.782 -2.658 RESID 17 (H): HA 4.700 4.700 4.186 0.514 RESID 17 (H): C 174.567 174.567 173.502 1.065 RESID 17 (H): CA 56.751 56.751 56.519 0.232 RESID 17 (H): CB 29.896 29.896 26.511 3.385 RESID 17 (H): H 8.649 8.649 9.139 -0.490 RESID 18 (V): N 121.960 121.960 121.655 0.305 RESID 18 (V): HA 4.157 4.157 4.276 -0.119 RESID 18 (V): C 175.140 175.140 175.692 -0.552 RESID 18 (V): CA 61.928 61.928 61.752 0.176 RESID 18 (V): CB 33.700 33.700 33.227 0.473 RESID 18 (V): H 7.876 7.876 8.387 -0.511 RESID 19 (A): N 132.226 132.226 128.571 3.655 RESID 19 (A): HA 4.515 4.515 4.567 -0.052 RESID 19 (A): C 178.060 178.060 177.756 0.304 RESID 19 (A): CA 51.500 51.500 51.418 0.082 RESID 19 (A): CB 18.884 18.884 19.608 -0.724 RESID 19 (A): H 8.843 8.843 8.648 0.195 RESID 20 (R): N 125.791 125.791 124.785 1.006 RESID 20 (R): HA 2.837 2.837 3.012 -0.175 RESID 20 (R): C 178.459 178.459 177.286 1.173 RESID 20 (R): CA 58.639 58.639 58.499 0.140 RESID 20 (R): CB 28.925 28.925 29.288 -0.363 RESID 20 (R): H 8.196 8.196 8.524 -0.328 RESID 21 (A): N 117.396 117.396 118.304 -0.908 RESID 21 (A): HA 4.082 4.082 4.109 -0.027 RESID 21 (A): C 177.745 177.745 177.965 -0.220 RESID 21 (A): CA 53.809 53.809 53.759 0.050 RESID 21 (A): CB 18.884 18.884 18.145 0.739 RESID 21 (A): H 8.309 8.309 8.232 0.077 RESID 22 (N): N 113.201 113.201 115.977 -2.776 RESID 22 (N): HA 4.974 4.974 4.812 0.162 RESID 22 (N): C 174.999 174.999 173.963 1.036 RESID 22 (N): CA 52.590 52.590 52.947 -0.357 RESID 22 (N): CB 39.900 39.900 40.469 -0.569 RESID 22 (N): H 7.796 7.796 7.791 0.005 RESID 23 (V): N 117.829 117.829 114.030 3.799 RESID 23 (V): HA 4.488 4.488 5.009 -0.521 RESID 23 (V): C 174.393 174.393 175.040 -0.647 RESID 23 (V): CA 62.250 62.250 60.411 1.839 RESID 23 (V): CB 33.700 33.700 33.933 -0.233 RESID 23 (V): H 7.477 7.477 7.224 0.253 RESID 24 (K): N 123.962 123.962 122.718 1.244 RESID 24 (K): HA 4.480 4.480 4.552 -0.072 RESID 24 (K): C 175.090 175.090 176.746 -1.656 RESID 24 (K): CA 56.104 56.104 55.758 0.346 RESID 24 (K): CB 35.396 35.396 33.179 2.217 RESID 24 (K): H 9.276 9.276 8.794 0.482 RESID 25 (H): N 115.921 115.921 117.468 -1.547 RESID 25 (H): HA 4.703 4.703 4.721 -0.018 RESID 25 (H): C 173.364 173.364 172.488 0.876 RESID 25 (H): CA 55.781 55.781 56.046 -0.265 RESID 25 (H): CB 32.161 32.161 32.079 0.082 RESID 25 (H): H 7.964 7.964 7.629 0.335 RESID 26 (L): N 122.215 122.215 124.828 -2.613 RESID 26 (L): HA 4.968 4.968 5.208 -0.240 RESID 26 (L): C 175.720 175.720 175.457 0.263 RESID 26 (L): CA 55.457 55.457 53.568 1.889 RESID 26 (L): CB 45.594 45.594 46.276 -0.682 RESID 26 (L): H 8.076 8.076 8.420 -0.344 RESID 27 (K): N 122.738 122.738 119.558 3.180 RESID 27 (K): HA 4.769 4.769 4.605 0.164 RESID 27 (K): C 173.953 173.953 174.847 -0.894 RESID 27 (K): CA 55.130 55.130 54.735 0.395 RESID 27 (K): CB 36.300 36.300 35.613 0.687 RESID 27 (K): H 9.113 9.113 8.894 0.219 RESID 28 (I): N 122.212 122.212 122.776 -0.564 RESID 28 (I): HA 4.776 4.776 4.454 0.322 RESID 28 (I): C 175.895 175.895 175.649 0.246 RESID 28 (I): CA 60.200 60.200 59.766 0.434 RESID 28 (I): CB 39.200 39.200 38.012 1.188 RESID 28 (I): H 8.535 8.535 8.592 -0.057 RESID 29 (L): N 128.977 128.977 130.775 -1.798 RESID 29 (L): HA 4.715 4.715 4.597 0.118 RESID 29 (L): C 175.438 175.438 174.538 0.900 RESID 29 (L): CA 54.100 54.100 53.685 0.415 RESID 29 (L): CB 44.132 44.132 41.067 3.065 RESID 29 (L): H 9.137 9.137 9.056 0.081 RESID 30 (N): N 124.331 124.331 124.809 -0.478 RESID 30 (N): HA 5.145 5.145 4.956 0.189 RESID 30 (N): C 174.335 174.335 174.284 0.051 RESID 30 (N): CA 52.413 52.413 52.338 0.075 RESID 30 (N): CB 39.600 39.600 39.334 0.266 RESID 30 (N): H 8.824 8.824 8.295 0.529 RESID 31 (T): N 118.685 118.685 115.569 3.116 RESID 31 (T): HA 4.796 4.796 4.882 -0.086 RESID 31 (T): CA 59.600 59.600 58.170 1.430 RESID 31 (T): CB 70.459 70.459 69.947 0.512 RESID 31 (T): H 8.456 8.456 7.718 0.738 RESID 32 (P): HA 4.290 4.290 4.407 -0.117 RESID 32 (P): C 177.197 177.197 177.073 0.124 RESID 32 (P): CA 64.841 64.841 63.942 0.899 RESID 32 (P): CB 32.170 32.170 31.934 0.236 RESID 33 (N): N 112.484 112.484 114.938 -2.454 RESID 33 (N): HA 4.482 4.482 4.715 -0.233 RESID 33 (N): C 174.526 174.526 174.401 0.125 RESID 33 (N): CA 54.945 54.945 54.006 0.939 RESID 33 (N): CB 38.632 38.632 39.225 -0.593 RESID 33 (N): H 8.470 8.470 8.231 0.239 RESID 34 (C): N 116.720 116.720 116.342 0.378 RESID 34 (C): HA 4.927 4.927 4.737 0.190 RESID 34 (C): C 173.762 173.762 173.541 0.221 RESID 34 (C): CA 54.810 54.810 56.802 -1.992 RESID 34 (C): CB 44.100 44.100 29.841 14.259 RESID 34 (C): H 7.663 7.663 7.769 -0.106 RESID 35 (A): N 125.254 125.254 123.507 1.747 RESID 35 (A): HA 4.297 4.297 4.342 -0.045 RESID 35 (A): C 176.882 176.882 176.626 0.256 RESID 35 (A): CA 52.413 52.413 51.986 0.427 RESID 35 (A): CB 18.968 18.968 19.549 -0.581 RESID 35 (A): H 8.449 8.449 8.448 0.001 RESID 36 (L): N 122.078 122.078 121.969 0.109 RESID 36 (L): HA 4.401 4.401 4.697 -0.296 RESID 36 (L): C 176.442 176.442 176.486 -0.044 RESID 36 (L): CA 56.751 56.751 55.072 1.679 RESID 36 (L): CB 42.465 42.465 42.479 -0.014 RESID 36 (L): H 8.073 8.073 8.234 -0.161 RESID 37 (Q): N 121.790 121.790 124.817 -3.027 RESID 37 (Q): HA 4.748 4.748 4.804 -0.056 RESID 37 (Q): C 173.804 173.804 174.800 -0.996 RESID 37 (Q): CA 54.400 54.400 54.359 0.041 RESID 37 (Q): CB 32.463 32.463 32.651 -0.188 RESID 37 (Q): H 8.397 8.397 8.705 -0.308 RESID 38 (I): N 123.702 123.702 123.140 0.562 RESID 38 (I): HA 4.745 4.745 4.505 0.240 RESID 38 (I): C 174.808 174.808 174.609 0.199 RESID 38 (I): CA 60.950 60.950 59.222 1.728 RESID 38 (I): CB 39.600 39.600 37.852 1.748 RESID 38 (I): H 9.213 9.213 9.011 0.202 RESID 39 (V): N 125.930 125.930 128.519 -2.589 RESID 39 (V): HA 5.016 5.016 4.745 0.271 RESID 39 (V): C 174.741 174.741 174.202 0.539 RESID 39 (V): CA 60.950 60.950 60.857 0.093 RESID 39 (V): CB 34.426 34.426 33.105 1.321 RESID 39 (V): H 9.056 9.056 8.677 0.379 RESID 40 (A): N 127.551 127.551 130.503 -2.952 RESID 40 (A): HA 5.332 5.332 5.329 0.003 RESID 40 (A): C 175.948 175.948 175.517 0.431 RESID 40 (A): CA 50.280 50.280 49.677 0.603 RESID 40 (A): CB 24.063 24.063 23.340 0.723 RESID 40 (A): H 9.335 9.335 9.387 -0.052 RESID 41 (R): N 118.658 118.658 120.223 -1.565 RESID 41 (R): HA 5.219 5.219 5.090 0.129 RESID 41 (R): C 176.310 176.310 175.178 1.132 RESID 41 (R): CA 54.100 54.100 53.666 0.434 RESID 41 (R): CB 32.428 32.428 31.554 0.874 RESID 41 (R): H 8.511 8.511 8.951 -0.440 RESID 42 (L): N 125.307 125.307 125.794 -0.487 RESID 42 (L): HA 4.926 4.926 4.813 0.113 RESID 42 (L): C 178.475 178.475 178.240 0.235 RESID 42 (L): CA 54.329 54.329 54.893 -0.564 RESID 42 (L): CB 41.497 41.497 42.063 -0.566 RESID 42 (L): H 9.038 9.038 8.893 0.145 RESID 43 (K): N 120.597 120.597 125.071 -4.474 RESID 43 (K): HA 3.833 3.833 4.018 -0.185 RESID 43 (K): C 178.342 178.342 178.031 0.311 RESID 43 (K): CA 59.340 59.340 60.214 -0.874 RESID 43 (K): CB 33.445 33.445 32.431 1.014 RESID 43 (K): H 8.480 8.480 8.930 -0.450 RESID 44 (N): N 114.812 114.812 115.412 -0.600 RESID 44 (N): HA 4.476 4.476 4.608 -0.132 RESID 44 (N): C 176.032 176.032 176.557 -0.525 RESID 44 (N): CA 55.780 55.780 54.955 0.825 RESID 44 (N): CB 37.507 37.507 38.124 -0.617 RESID 44 (N): H 8.725 8.725 8.162 0.563 RESID 45 (N): N 115.093 115.093 117.769 -2.676 RESID 45 (N): HA 4.738 4.738 4.679 0.059 RESID 45 (N): C 175.513 175.513 174.825 0.688 RESID 45 (N): CA 52.769 52.769 52.706 0.063 RESID 45 (N): CB 39.211 39.211 39.212 -0.002 RESID 45 (N): H 7.519 7.519 8.145 -0.626 RESID 46 (N): N 116.121 116.121 113.315 2.806 RESID 46 (N): HA 4.669 4.669 4.463 0.206 RESID 46 (N): C 174.816 174.816 173.349 1.467 RESID 46 (N): CA 54.800 54.800 54.822 -0.022 RESID 46 (N): CB 39.279 39.279 37.447 1.832 RESID 46 (N): H 8.033 8.033 7.693 0.340 RESID 47 (R): N 119.917 119.917 116.902 3.015 RESID 47 (R): HA 4.253 4.253 4.655 -0.402 RESID 47 (R): C 175.845 175.845 174.811 1.034 RESID 47 (R): CA 57.084 57.084 54.249 2.835 RESID 47 (R): CB 31.785 31.785 32.902 -1.117 RESID 47 (R): H 7.981 7.981 7.763 0.218 RESID 48 (Q): N 123.497 123.497 121.338 2.159 RESID 48 (Q): HA 5.242 5.242 5.614 -0.372 RESID 48 (Q): C 175.629 175.629 175.551 0.078 RESID 48 (Q): CA 55.780 55.780 55.629 0.151 RESID 48 (Q): CB 31.190 31.190 30.056 1.134 RESID 48 (Q): H 8.737 8.737 8.502 0.235 RESID 49 (V): N 119.819 119.819 121.510 -1.691 RESID 49 (V): HA 4.773 4.773 4.496 0.277 RESID 49 (V): C 174.235 174.235 173.258 0.977 RESID 49 (V): CA 59.266 59.266 59.981 -0.715 RESID 49 (V): CB 36.000 36.000 35.976 0.024 RESID 49 (V): H 9.150 9.150 8.822 0.328 RESID 50 (C): N 120.721 120.721 122.108 -1.387 RESID 50 (C): HA 5.653 5.653 5.796 -0.143 RESID 50 (C): C 174.078 174.078 175.330 -1.252 RESID 50 (C): CA 56.428 56.428 57.716 -1.288 RESID 50 (C): CB 45.270 45.270 27.809 17.461 RESID 50 (C): H 8.854 8.854 8.775 0.079 RESID 51 (I): N 124.038 124.038 123.970 0.068 RESID 51 (I): HA 4.510 4.510 4.944 -0.434 RESID 51 (I): C 174.775 174.775 175.538 -0.763 RESID 51 (I): CA 59.300 59.300 60.318 -1.018 RESID 51 (I): CB 39.603 39.603 40.096 -0.493 RESID 51 (I): H 8.934 8.934 8.712 0.222 RESID 52 (D): N 127.393 127.393 122.354 5.039 RESID 52 (D): HA 3.745 3.745 4.584 -0.839 RESID 52 (D): CA 51.890 51.890 52.185 -0.295 RESID 52 (D): CB 43.162 43.162 41.258 1.904 RESID 52 (D): H 8.098 8.098 8.177 -0.079 RESID 53 (P): HA 4.085 4.085 4.308 -0.223 RESID 53 (P): C 176.500 176.500 175.835 0.665 RESID 53 (P): CA 64.510 64.510 63.327 1.183 RESID 53 (P): CB 32.272 32.272 31.125 1.147 RESID 54 (K): N 116.899 116.899 117.422 -0.523 RESID 54 (K): HA 4.205 4.205 4.403 -0.198 RESID 54 (K): C 176.791 176.791 176.891 -0.100 RESID 54 (K): CA 55.700 55.700 55.618 0.082 RESID 54 (K): CB 30.800 30.800 32.362 -1.562 RESID 54 (K): H 8.129 8.129 7.628 0.501 RESID 55 (C): N 119.988 119.988 119.202 0.786 RESID 55 (C): HA 4.397 4.397 4.475 -0.078 RESID 55 (C): CA 57.075 57.075 57.231 -0.156 RESID 55 (C): CB 41.544 41.544 28.692 12.852 RESID 55 (C): H 7.989 7.989 7.459 0.530 RESID 56 (K): HA 4.127 4.127 4.064 0.063 RESID 56 (K): C 178.326 178.326 178.150 0.176 RESID 56 (K): CA 60.600 60.600 59.311 1.289 RESID 56 (K): CB 32.800 32.800 32.720 0.080 RESID 57 (W): N 114.860 114.860 116.428 -1.568 RESID 57 (W): HA 4.905 4.905 4.735 0.170 RESID 57 (W): C 177.803 177.803 177.676 0.127 RESID 57 (W): CA 56.240 56.240 57.723 -1.483 RESID 57 (W): CB 28.925 28.925 27.788 1.137 RESID 57 (W): H 7.274 7.274 7.883 -0.609 RESID 58 (C): N 121.960 121.960 116.958 5.002 RESID 58 (C): HA 3.917 3.917 3.598 0.319 RESID 58 (C): C 175.480 175.480 177.267 -1.787 RESID 58 (C): CA 64.835 64.835 60.052 4.783 RESID 58 (C): CB 36.367 36.367 25.109 11.258 RESID 58 (C): H 7.780 7.780 7.083 0.697 RESID 59 (Q): N 119.203 119.203 121.364 -2.161 RESID 59 (Q): HA 3.947 3.947 3.896 0.051 RESID 59 (Q): C 178.152 178.152 178.202 -0.050 RESID 59 (Q): CA 59.663 59.663 59.507 0.156 RESID 59 (Q): CB 27.972 27.972 28.119 -0.147 RESID 59 (Q): H 8.073 8.073 8.293 -0.220 RESID 60 (E): N 118.831 118.831 118.449 0.382 RESID 60 (E): HA 4.121 4.121 4.129 -0.008 RESID 60 (E): C 178.367 178.367 179.024 -0.657 RESID 60 (E): CA 59.340 59.340 58.937 0.403 RESID 60 (E): CB 29.896 29.896 29.473 0.423 RESID 60 (E): H 8.085 8.085 8.081 0.004 RESID 61 (Y): N 118.802 118.802 121.481 -2.679 RESID 61 (Y): HA 4.330 4.330 4.261 0.069 RESID 61 (Y): C 177.629 177.629 177.041 0.588 RESID 61 (Y): CA 61.281 61.281 60.679 0.602 RESID 61 (Y): CB 38.956 38.956 38.331 0.625 RESID 61 (Y): H 7.666 7.666 8.065 -0.399 RESID 62 (L): N 119.351 119.351 119.937 -0.586 RESID 62 (L): HA 3.867 3.867 3.685 0.182 RESID 62 (L): C 178.724 178.724 179.168 -0.444 RESID 62 (L): CA 57.619 57.619 58.041 -0.422 RESID 62 (L): CB 42.190 42.190 41.434 0.756 RESID 62 (L): H 8.275 8.275 8.508 -0.233 RESID 63 (E): N 118.049 118.049 118.573 -0.524 RESID 63 (E): HA 3.997 3.997 3.977 0.020 RESID 63 (E): C 178.649 178.649 179.248 -0.599 RESID 63 (E): CA 59.143 59.143 59.198 -0.055 RESID 63 (E): CB 29.896 29.896 28.992 0.904 RESID 63 (E): H 8.066 8.066 7.715 0.351 RESID 64 (K): N 117.297 117.297 118.014 -0.717 RESID 64 (K): HA 4.228 4.228 4.144 0.084 RESID 64 (K): C 178.085 178.085 179.046 -0.961 RESID 64 (K): CA 57.820 57.820 58.229 -0.409 RESID 64 (K): CB 32.808 32.808 32.112 0.695 RESID 64 (K): H 7.572 7.572 7.523 0.049 RESID 65 (A): N 121.570 121.570 122.384 -0.814 RESID 65 (A): HA 4.174 4.174 4.188 -0.014 RESID 65 (A): C 178.707 178.707 179.527 -0.820 RESID 65 (A): CA 53.800 53.800 54.158 -0.358 RESID 65 (A): CB 19.534 19.534 17.929 1.605 RESID 65 (A): H 7.964 7.964 7.690 0.274 RESID 66 (L): N 117.399 117.399 117.871 -0.472 RESID 66 (L): HA 4.325 4.325 3.967 0.358 RESID 66 (L): C 177.264 177.264 177.331 -0.067 RESID 66 (L): CA 55.457 55.457 57.040 -1.583 RESID 66 (L): CB 42.500 42.500 41.944 0.556 RESID 66 (L): H 7.888 7.888 8.063 -0.175 RESID 67 (N): N 118.846 118.846 116.998 1.848 RESID 67 (N): HA 4.770 4.770 4.798 -0.028 RESID 67 (N): C 174.094 174.094 174.241 -0.147 RESID 67 (N): CA 53.434 53.434 52.654 0.780 RESID 67 (N): CB 39.279 39.279 38.753 0.526 RESID 67 (N): H 7.959 7.959 7.612 0.347 N HA C CA CB H RESID 1 (K): -1.053 0.027 ----- -0.162 0.079 0.145 RESID 2 (P): ----- -0.001 0.163 0.504 0.039 ----- RESID 3 (V): 0.417 0.215 1.327 -0.410 1.369 0.014 RESID 4 (S): -1.263 -0.380 0.835 0.426 0.648 0.070 RESID 5 (L): 2.464 -0.323 0.208 1.521 -0.289 0.425 RESID 6 (S): 4.475 0.338 -0.163 -1.261 1.762 -0.422 RESID 7 (Y): 5.229 0.224 -1.277 -0.744 0.816 0.215 RESID 8 (R): 5.734 0.558 0.504 -2.503 2.468 0.278 RESID 9 (C): 2.101 -0.068 ----- -3.089 12.145 -0.072 RESID 10 (P): ----- 0.100 1.264 0.973 0.507 ----- RESID 11 (C): -3.248 -0.017 ----- -3.268 10.796 0.492 RESID 12 (R): ----- -0.039 0.018 0.139 0.979 ----- RESID 13 (F): -1.733 -0.066 -0.187 -0.774 -0.377 0.121 RESID 14 (F): 0.460 0.157 0.591 -0.210 -1.210 -0.045 RESID 15 (E): -0.743 -0.001 1.255 1.109 -0.062 -0.294 RESID 16 (S): -1.124 0.510 0.042 0.777 1.418 0.080 RESID 17 (H): -2.658 0.514 1.065 0.232 3.385 -0.490 RESID 18 (V): 0.305 -0.119 -0.552 0.176 0.473 -0.511 RESID 19 (A): 3.655 -0.052 0.304 0.082 -0.724 0.195 RESID 20 (R): 1.006 -0.175 1.173 0.140 -0.363 -0.328 RESID 21 (A): -0.908 -0.027 -0.220 0.050 0.739 0.077 RESID 22 (N): -2.776 0.162 1.036 -0.357 -0.569 0.005 RESID 23 (V): 3.799 -0.521 -0.647 1.839 -0.233 0.253 RESID 24 (K): 1.244 -0.072 -1.656 0.346 2.217 0.482 RESID 25 (H): -1.547 -0.018 0.876 -0.265 0.082 0.335 RESID 26 (L): -2.613 -0.240 0.263 1.889 -0.682 -0.344 RESID 27 (K): 3.180 0.164 -0.894 0.395 0.687 0.219 RESID 28 (I): -0.564 0.322 0.246 0.434 1.188 -0.057 RESID 29 (L): -1.798 0.118 0.900 0.415 3.065 0.081 RESID 30 (N): -0.478 0.189 0.051 0.075 0.266 0.529 RESID 31 (T): 3.116 -0.086 ----- 1.430 0.512 0.738 RESID 32 (P): ----- -0.117 0.124 0.899 0.236 ----- RESID 33 (N): -2.454 -0.233 0.125 0.939 -0.593 0.239 RESID 34 (C): 0.378 0.190 0.221 -1.992 14.259 -0.106 RESID 35 (A): 1.747 -0.045 0.256 0.427 -0.581 0.001 RESID 36 (L): 0.109 -0.296 -0.044 1.679 -0.014 -0.161 RESID 37 (Q): -3.027 -0.056 -0.996 0.041 -0.188 -0.308 RESID 38 (I): 0.562 0.240 0.199 1.728 1.748 0.202 RESID 39 (V): -2.589 0.271 0.539 0.093 1.321 0.379 RESID 40 (A): -2.952 0.003 0.431 0.603 0.723 -0.052 RESID 41 (R): -1.565 0.129 1.132 0.434 0.874 -0.440 RESID 42 (L): -0.487 0.113 0.235 -0.564 -0.566 0.145 RESID 43 (K): -4.474 -0.185 0.311 -0.874 1.014 -0.450 RESID 44 (N): -0.600 -0.132 -0.525 0.825 -0.617 0.563 RESID 45 (N): -2.676 0.059 0.688 0.063 -0.002 -0.626 RESID 46 (N): 2.806 0.206 1.467 -0.022 1.832 0.340 RESID 47 (R): 3.015 -0.402 1.034 2.835 -1.117 0.218 RESID 48 (Q): 2.159 -0.372 0.078 0.151 1.134 0.235 RESID 49 (V): -1.691 0.277 0.977 -0.715 0.024 0.328 RESID 50 (C): -1.387 -0.143 -1.252 -1.288 17.461 0.079 RESID 51 (I): 0.068 -0.434 -0.763 -1.018 -0.493 0.222 RESID 52 (D): 5.039 -0.839 ----- -0.295 1.904 -0.079 RESID 53 (P): ----- -0.223 0.665 1.183 1.147 ----- RESID 54 (K): -0.523 -0.198 -0.100 0.082 -1.562 0.501 RESID 55 (C): 0.786 -0.078 ----- -0.156 12.852 0.530 RESID 56 (K): ----- 0.063 0.176 1.289 0.080 ----- RESID 57 (W): -1.568 0.170 0.127 -1.483 1.137 -0.609 RESID 58 (C): 5.002 0.319 -1.787 4.783 11.258 0.697 RESID 59 (Q): -2.161 0.051 -0.050 0.156 -0.147 -0.220 RESID 60 (E): 0.382 -0.008 -0.657 0.403 0.423 0.004 RESID 61 (Y): -2.679 0.069 0.588 0.602 0.625 -0.399 RESID 62 (L): -0.586 0.182 -0.444 -0.422 0.756 -0.233 RESID 63 (E): -0.524 0.020 -0.599 -0.055 0.904 0.351 RESID 64 (K): -0.717 0.084 -0.961 -0.409 0.695 0.049 RESID 65 (A): -0.814 -0.014 -0.820 -0.358 1.605 0.274 RESID 66 (L): -0.472 0.358 -0.067 -1.583 0.556 -0.175 RESID 67 (N): 1.848 -0.028 -0.147 0.780 0.526 0.347 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 61 Average Difference: -0.076 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 68 Average Difference: -0.006 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 62 Average Difference: -0.110 +/- 0.744 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 68 Average Difference: -0.126 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 4.096 ppm Count: 68 Average Difference: -1.626 +/- 3.787 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 61 Average Difference: -0.066 +/- 0.330 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 5.130 -0.629 RESID 0 (M): C 176.102 176.102 173.780 2.322 RESID 0 (M): CA 55.781 55.781 54.415 1.366 RESID 0 (M): CB 33.455 33.455 34.323 -0.868 RESID 1 (K): N 124.708 124.708 121.733 2.975 RESID 1 (K): HA 4.638 4.638 4.730 -0.092 RESID 1 (K): CA 54.486 54.486 54.826 -0.340 RESID 1 (K): CB 32.808 32.808 33.127 -0.319 RESID 1 (K): H 8.503 8.503 8.340 0.163 RESID 2 (P): HA 4.484 4.484 4.334 0.150 RESID 2 (P): C 177.031 177.031 176.296 0.735 RESID 2 (P): CA 63.200 63.200 62.488 0.712 RESID 2 (P): CB 32.161 32.161 32.428 -0.267 RESID 3 (V): N 120.641 120.641 121.535 -0.894 RESID 3 (V): HA 4.119 4.119 3.911 0.208 RESID 3 (V): C 176.393 176.393 175.246 1.147 RESID 3 (V): CA 62.495 62.495 63.779 -1.284 RESID 3 (V): CB 33.100 33.100 31.876 1.224 RESID 3 (V): H 8.290 8.290 8.355 -0.065 RESID 4 (S): N 119.097 119.097 121.440 -2.343 RESID 4 (S): HA 4.470 4.470 4.708 -0.238 RESID 4 (S): C 174.617 174.617 173.354 1.263 RESID 4 (S): CA 58.369 58.369 57.678 0.691 RESID 4 (S): CB 64.187 64.187 65.293 -1.106 RESID 4 (S): H 8.349 8.349 8.572 -0.223 RESID 5 (L): N 124.723 124.723 118.757 5.966 RESID 5 (L): HA 4.380 4.380 5.027 -0.647 RESID 5 (L): C 177.355 177.355 176.763 0.592 RESID 5 (L): CA 55.388 55.388 55.222 0.166 RESID 5 (L): CB 42.515 42.515 41.778 0.737 RESID 5 (L): H 8.339 8.339 8.640 -0.301 RESID 6 (S): N 115.926 115.926 116.824 -0.898 RESID 6 (S): HA 4.414 4.414 4.544 -0.130 RESID 6 (S): C 174.235 174.235 174.508 -0.273 RESID 6 (S): CA 58.369 58.369 58.686 -0.317 RESID 6 (S): CB 64.187 64.187 62.732 1.455 RESID 6 (S): H 8.199 8.199 8.592 -0.393 RESID 7 (Y): N 122.124 122.124 119.085 3.039 RESID 7 (Y): HA 4.576 4.576 4.737 -0.161 RESID 7 (Y): C 175.530 175.530 175.020 0.510 RESID 7 (Y): CA 58.008 58.008 55.716 2.292 RESID 7 (Y): CB 38.969 38.969 37.969 1.000 RESID 7 (Y): H 8.049 8.049 7.959 0.090 RESID 8 (R): N 121.947 121.947 117.313 4.634 RESID 8 (R): HA 4.326 4.326 3.923 0.403 RESID 8 (R): C 175.845 175.845 174.438 1.407 RESID 8 (R): CA 56.104 56.104 56.320 -0.216 RESID 8 (R): CB 31.100 31.100 29.060 2.040 RESID 8 (R): H 8.177 8.177 7.388 0.789 RESID 9 (C): N 120.943 120.943 119.669 1.274 RESID 9 (C): HA 4.954 4.954 4.413 0.541 RESID 9 (C): CA 53.127 53.127 56.809 -3.682 RESID 9 (C): CB 40.218 40.218 26.318 13.900 RESID 9 (C): H 8.173 8.173 8.166 0.007 RESID 10 (P): HA 4.352 4.352 4.352 0.000 RESID 10 (P): C 177.347 177.347 176.009 1.338 RESID 10 (P): CA 64.859 64.859 63.365 1.494 RESID 10 (P): CB 32.508 32.508 32.179 0.329 RESID 11 (C): N 114.096 114.096 120.035 -5.939 RESID 11 (C): HA 4.725 4.725 4.547 0.178 RESID 11 (C): CA 53.429 53.429 58.175 -4.746 RESID 11 (C): CB 39.279 39.279 26.803 12.476 RESID 11 (C): H 8.232 8.232 7.737 0.495 RESID 12 (R): HA 4.069 4.069 4.097 -0.028 RESID 12 (R): C 175.106 175.106 175.661 -0.555 RESID 12 (R): CA 57.000 57.000 56.488 0.512 RESID 12 (R): CB 31.500 31.500 30.995 0.505 RESID 13 (F): N 116.259 116.259 117.883 -1.624 RESID 13 (F): HA 4.630 4.630 4.214 0.416 RESID 13 (F): C 174.227 174.227 174.519 -0.292 RESID 13 (F): CA 55.971 55.971 56.691 -0.720 RESID 13 (F): CB 41.059 41.059 40.802 0.257 RESID 13 (F): H 7.572 7.572 7.825 -0.253 RESID 14 (F): N 119.623 119.623 120.469 -0.846 RESID 14 (F): HA 4.936 4.936 4.635 0.301 RESID 14 (F): C 175.496 175.496 174.934 0.562 RESID 14 (F): CA 56.147 56.147 55.740 0.407 RESID 14 (F): CB 41.544 41.544 40.800 0.744 RESID 14 (F): H 8.450 8.450 8.302 0.148 RESID 15 (E): N 122.147 122.147 121.861 0.286 RESID 15 (E): HA 4.635 4.635 4.384 0.251 RESID 15 (E): C 176.990 176.990 176.734 0.256 RESID 15 (E): CA 55.780 55.780 55.231 0.549 RESID 15 (E): CB 31.109 31.109 31.467 -0.358 RESID 15 (E): H 8.956 8.956 8.902 0.054 RESID 16 (S): N 119.943 119.943 118.321 1.622 RESID 16 (S): HA 4.598 4.598 4.429 0.169 RESID 16 (S): C 174.385 174.385 174.446 -0.061 RESID 16 (S): CA 59.799 59.799 59.880 -0.081 RESID 16 (S): CB 64.517 64.517 63.880 0.637 RESID 16 (S): H 8.943 8.943 8.586 0.357 RESID 17 (H): N 119.124 119.124 118.663 0.461 RESID 17 (H): HA 4.700 4.700 4.917 -0.217 RESID 17 (H): C 174.567 174.567 173.831 0.736 RESID 17 (H): CA 56.751 56.751 54.044 2.707 RESID 17 (H): CB 29.896 29.896 28.310 1.586 RESID 17 (H): H 8.649 8.649 7.900 0.749 RESID 18 (V): N 121.960 121.960 123.194 -1.234 RESID 18 (V): HA 4.157 4.157 4.330 -0.173 RESID 18 (V): C 175.140 175.140 174.690 0.450 RESID 18 (V): CA 61.928 61.928 61.402 0.526 RESID 18 (V): CB 33.700 33.700 34.163 -0.463 RESID 18 (V): H 7.876 7.876 8.199 -0.323 RESID 19 (A): N 132.226 132.226 129.230 2.996 RESID 19 (A): HA 4.515 4.515 4.962 -0.447 RESID 19 (A): C 178.060 178.060 177.199 0.861 RESID 19 (A): CA 51.500 51.500 50.190 1.310 RESID 19 (A): CB 18.884 18.884 20.951 -2.067 RESID 19 (A): H 8.843 8.843 9.212 -0.369 RESID 20 (R): N 125.791 125.791 124.452 1.339 RESID 20 (R): HA 2.837 2.837 3.337 -0.500 RESID 20 (R): C 178.459 178.459 177.382 1.077 RESID 20 (R): CA 58.639 58.639 58.711 -0.072 RESID 20 (R): CB 28.925 28.925 29.556 -0.631 RESID 20 (R): H 8.196 8.196 8.365 -0.169 RESID 21 (A): N 117.396 117.396 119.511 -2.115 RESID 21 (A): HA 4.082 4.082 4.044 0.038 RESID 21 (A): C 177.745 177.745 177.534 0.211 RESID 21 (A): CA 53.809 53.809 54.189 -0.380 RESID 21 (A): CB 18.884 18.884 18.456 0.428 RESID 21 (A): H 8.309 8.309 8.319 -0.010 RESID 22 (N): N 113.201 113.201 112.404 0.797 RESID 22 (N): HA 4.974 4.974 4.783 0.191 RESID 22 (N): C 174.999 174.999 174.391 0.608 RESID 22 (N): CA 52.590 52.590 52.952 -0.361 RESID 22 (N): CB 39.900 39.900 39.885 0.015 RESID 22 (N): H 7.796 7.796 8.065 -0.269 RESID 23 (V): N 117.829 117.829 114.478 3.351 RESID 23 (V): HA 4.488 4.488 4.822 -0.334 RESID 23 (V): C 174.393 174.393 174.825 -0.432 RESID 23 (V): CA 62.250 62.250 60.208 2.042 RESID 23 (V): CB 33.700 33.700 34.574 -0.874 RESID 23 (V): H 7.477 7.477 7.366 0.111 RESID 24 (K): N 123.962 123.962 123.093 0.869 RESID 24 (K): HA 4.480 4.480 4.394 0.086 RESID 24 (K): C 175.090 175.090 176.429 -1.339 RESID 24 (K): CA 56.104 56.104 56.627 -0.523 RESID 24 (K): CB 35.396 35.396 33.463 1.933 RESID 24 (K): H 9.276 9.276 8.550 0.726 RESID 25 (H): N 115.921 115.921 118.918 -2.997 RESID 25 (H): HA 4.703 4.703 4.743 -0.040 RESID 25 (H): C 173.364 173.364 172.344 1.020 RESID 25 (H): CA 55.781 55.781 55.679 0.102 RESID 25 (H): CB 32.161 32.161 33.093 -0.932 RESID 25 (H): H 7.964 7.964 7.636 0.328 RESID 26 (L): N 122.215 122.215 125.525 -3.310 RESID 26 (L): HA 4.968 4.968 4.786 0.182 RESID 26 (L): C 175.720 175.720 174.735 0.985 RESID 26 (L): CA 55.457 55.457 53.276 2.181 RESID 26 (L): CB 45.594 45.594 45.433 0.161 RESID 26 (L): H 8.076 8.076 8.446 -0.370 RESID 27 (K): N 122.738 122.738 124.498 -1.760 RESID 27 (K): HA 4.769 4.769 4.682 0.087 RESID 27 (K): C 173.953 173.953 174.380 -0.427 RESID 27 (K): CA 55.130 55.130 54.120 1.010 RESID 27 (K): CB 36.300 36.300 35.703 0.597 RESID 27 (K): H 9.113 9.113 8.912 0.201 RESID 28 (I): N 122.212 122.212 124.219 -2.007 RESID 28 (I): HA 4.776 4.776 4.720 0.056 RESID 28 (I): C 175.895 175.895 174.775 1.120 RESID 28 (I): CA 60.200 60.200 60.051 0.149 RESID 28 (I): CB 39.200 39.200 40.079 -0.879 RESID 28 (I): H 8.535 8.535 8.597 -0.062 RESID 29 (L): N 128.977 128.977 131.575 -2.598 RESID 29 (L): HA 4.715 4.715 4.719 -0.004 RESID 29 (L): C 175.438 175.438 174.106 1.332 RESID 29 (L): CA 54.100 54.100 53.651 0.449 RESID 29 (L): CB 44.132 44.132 42.122 2.010 RESID 29 (L): H 9.137 9.137 9.096 0.041 RESID 30 (N): N 124.331 124.331 125.095 -0.764 RESID 30 (N): HA 5.145 5.145 5.017 0.128 RESID 30 (N): C 174.335 174.335 174.165 0.170 RESID 30 (N): CA 52.413 52.413 51.790 0.623 RESID 30 (N): CB 39.600 39.600 38.976 0.624 RESID 30 (N): H 8.824 8.824 8.347 0.477 RESID 31 (T): N 118.685 118.685 116.763 1.922 RESID 31 (T): HA 4.796 4.796 4.939 -0.143 RESID 31 (T): CA 59.600 59.600 58.072 1.528 RESID 31 (T): CB 70.459 70.459 69.634 0.825 RESID 31 (T): H 8.456 8.456 7.858 0.598 RESID 32 (P): HA 4.290 4.290 4.257 0.033 RESID 32 (P): C 177.197 177.197 177.019 0.178 RESID 32 (P): CA 64.841 64.841 64.728 0.113 RESID 32 (P): CB 32.170 32.170 31.960 0.210 RESID 33 (N): N 112.484 112.484 114.678 -2.194 RESID 33 (N): HA 4.482 4.482 4.682 -0.200 RESID 33 (N): C 174.526 174.526 174.833 -0.307 RESID 33 (N): CA 54.945 54.945 53.020 1.925 RESID 33 (N): CB 38.632 38.632 38.585 0.047 RESID 33 (N): H 8.470 8.470 8.417 0.053 RESID 34 (C): N 116.720 116.720 116.686 0.034 RESID 34 (C): HA 4.927 4.927 4.631 0.296 RESID 34 (C): C 173.762 173.762 172.572 1.190 RESID 34 (C): CA 54.810 54.810 57.265 -2.455 RESID 34 (C): CB 44.100 44.100 30.384 13.716 RESID 34 (C): H 7.663 7.663 7.672 -0.009 RESID 35 (A): N 125.254 125.254 122.744 2.510 RESID 35 (A): HA 4.297 4.297 4.481 -0.184 RESID 35 (A): C 176.882 176.882 176.725 0.157 RESID 35 (A): CA 52.413 52.413 51.288 1.125 RESID 35 (A): CB 18.968 18.968 19.974 -1.006 RESID 35 (A): H 8.449 8.449 8.291 0.158 RESID 36 (L): N 122.078 122.078 121.857 0.221 RESID 36 (L): HA 4.401 4.401 4.551 -0.150 RESID 36 (L): C 176.442 176.442 176.353 0.089 RESID 36 (L): CA 56.751 56.751 54.956 1.795 RESID 36 (L): CB 42.465 42.465 41.478 0.987 RESID 36 (L): H 8.073 8.073 8.231 -0.158 RESID 37 (Q): N 121.790 121.790 124.604 -2.814 RESID 37 (Q): HA 4.748 4.748 4.675 0.073 RESID 37 (Q): C 173.804 173.804 174.392 -0.588 RESID 37 (Q): CA 54.400 54.400 54.777 -0.377 RESID 37 (Q): CB 32.463 32.463 32.576 -0.113 RESID 37 (Q): H 8.397 8.397 8.959 -0.562 RESID 38 (I): N 123.702 123.702 122.007 1.695 RESID 38 (I): HA 4.745 4.745 4.603 0.142 RESID 38 (I): C 174.808 174.808 174.680 0.128 RESID 38 (I): CA 60.950 60.950 58.994 1.956 RESID 38 (I): CB 39.600 39.600 38.816 0.784 RESID 38 (I): H 9.213 9.213 8.892 0.321 RESID 39 (V): N 125.930 125.930 127.371 -1.441 RESID 39 (V): HA 5.016 5.016 4.860 0.156 RESID 39 (V): C 174.741 174.741 173.887 0.854 RESID 39 (V): CA 60.950 60.950 60.763 0.187 RESID 39 (V): CB 34.426 34.426 34.189 0.237 RESID 39 (V): H 9.056 9.056 9.066 -0.010 RESID 40 (A): N 127.551 127.551 130.029 -2.478 RESID 40 (A): HA 5.332 5.332 5.132 0.200 RESID 40 (A): C 175.948 175.948 175.280 0.668 RESID 40 (A): CA 50.280 50.280 49.916 0.364 RESID 40 (A): CB 24.063 24.063 23.418 0.645 RESID 40 (A): H 9.335 9.335 9.396 -0.061 RESID 41 (R): N 118.658 118.658 120.442 -1.784 RESID 41 (R): HA 5.219 5.219 5.030 0.189 RESID 41 (R): C 176.310 176.310 175.779 0.531 RESID 41 (R): CA 54.100 54.100 53.532 0.567 RESID 41 (R): CB 32.428 32.428 31.819 0.609 RESID 41 (R): H 8.511 8.511 8.893 -0.382 RESID 42 (L): N 125.307 125.307 124.786 0.521 RESID 42 (L): HA 4.926 4.926 4.706 0.220 RESID 42 (L): C 178.475 178.475 178.249 0.226 RESID 42 (L): CA 54.329 54.329 55.331 -1.002 RESID 42 (L): CB 41.497 41.497 42.233 -0.735 RESID 42 (L): H 9.038 9.038 8.710 0.328 RESID 43 (K): N 120.597 120.597 121.551 -0.954 RESID 43 (K): HA 3.833 3.833 3.948 -0.115 RESID 43 (K): C 178.342 178.342 178.641 -0.299 RESID 43 (K): CA 59.340 59.340 60.492 -1.152 RESID 43 (K): CB 33.445 33.445 32.297 1.148 RESID 43 (K): H 8.480 8.480 8.174 0.306 RESID 44 (N): N 114.812 114.812 116.332 -1.520 RESID 44 (N): HA 4.476 4.476 4.567 -0.091 RESID 44 (N): C 176.032 176.032 176.451 -0.419 RESID 44 (N): CA 55.780 55.780 55.550 0.230 RESID 44 (N): CB 37.507 37.507 37.817 -0.310 RESID 44 (N): H 8.725 8.725 8.362 0.363 RESID 45 (N): N 115.093 115.093 118.881 -3.788 RESID 45 (N): HA 4.738 4.738 4.520 0.218 RESID 45 (N): C 175.513 175.513 175.150 0.363 RESID 45 (N): CA 52.769 52.769 53.630 -0.861 RESID 45 (N): CB 39.211 39.211 38.273 0.938 RESID 45 (N): H 7.519 7.519 8.222 -0.703 RESID 46 (N): N 116.121 116.121 112.369 3.752 RESID 46 (N): HA 4.669 4.669 4.604 0.065 RESID 46 (N): C 174.816 174.816 173.529 1.287 RESID 46 (N): CA 54.800 54.800 54.475 0.325 RESID 46 (N): CB 39.279 39.279 37.207 2.072 RESID 46 (N): H 8.033 8.033 8.483 -0.450 RESID 47 (R): N 119.917 119.917 118.665 1.252 RESID 47 (R): HA 4.253 4.253 4.381 -0.128 RESID 47 (R): C 175.845 175.845 175.385 0.460 RESID 47 (R): CA 57.084 57.084 56.197 0.887 RESID 47 (R): CB 31.785 31.785 30.932 0.853 RESID 47 (R): H 7.981 7.981 7.284 0.697 RESID 48 (Q): N 123.497 123.497 125.215 -1.718 RESID 48 (Q): HA 5.242 5.242 5.387 -0.145 RESID 48 (Q): C 175.629 175.629 174.698 0.931 RESID 48 (Q): CA 55.780 55.780 55.303 0.477 RESID 48 (Q): CB 31.190 31.190 30.230 0.960 RESID 48 (Q): H 8.737 8.737 8.556 0.181 RESID 49 (V): N 119.819 119.819 125.439 -5.620 RESID 49 (V): HA 4.773 4.773 4.539 0.234 RESID 49 (V): C 174.235 174.235 173.271 0.964 RESID 49 (V): CA 59.266 59.266 59.646 -0.380 RESID 49 (V): CB 36.000 36.000 36.640 -0.640 RESID 49 (V): H 9.150 9.150 9.082 0.068 RESID 50 (C): N 120.721 120.721 122.233 -1.512 RESID 50 (C): HA 5.653 5.653 5.697 -0.044 RESID 50 (C): C 174.078 174.078 175.677 -1.599 RESID 50 (C): CA 56.428 56.428 58.148 -1.720 RESID 50 (C): CB 45.270 45.270 28.381 16.889 RESID 50 (C): H 8.854 8.854 8.864 -0.010 RESID 51 (I): N 124.038 124.038 123.143 0.895 RESID 51 (I): HA 4.510 4.510 4.426 0.084 RESID 51 (I): C 174.775 174.775 174.654 0.121 RESID 51 (I): CA 59.300 59.300 60.300 -1.000 RESID 51 (I): CB 39.603 39.603 40.614 -1.011 RESID 51 (I): H 8.934 8.934 8.350 0.584 RESID 52 (D): N 127.393 127.393 123.498 3.895 RESID 52 (D): HA 3.745 3.745 4.285 -0.540 RESID 52 (D): CA 51.890 51.890 51.291 0.599 RESID 52 (D): CB 43.162 43.162 42.881 0.281 RESID 52 (D): H 8.098 8.098 7.971 0.127 RESID 53 (P): HA 4.085 4.085 4.189 -0.104 RESID 53 (P): C 176.500 176.500 176.101 0.399 RESID 53 (P): CA 64.510 64.510 63.641 0.869 RESID 53 (P): CB 32.272 32.272 31.505 0.767 RESID 54 (K): N 116.899 116.899 116.884 0.015 RESID 54 (K): HA 4.205 4.205 4.375 -0.170 RESID 54 (K): C 176.791 176.791 177.079 -0.288 RESID 54 (K): CA 55.700 55.700 55.726 -0.026 RESID 54 (K): CB 30.800 30.800 32.572 -1.772 RESID 54 (K): H 8.129 8.129 8.274 -0.145 RESID 55 (C): N 119.988 119.988 118.333 1.655 RESID 55 (C): HA 4.397 4.397 4.513 -0.116 RESID 55 (C): CA 57.075 57.075 57.139 -0.064 RESID 55 (C): CB 41.544 41.544 28.600 12.944 RESID 55 (C): H 7.989 7.989 7.382 0.607 RESID 56 (K): HA 4.127 4.127 4.162 -0.035 RESID 56 (K): C 178.326 178.326 178.299 0.027 RESID 56 (K): CA 60.600 60.600 58.896 1.704 RESID 56 (K): CB 32.800 32.800 32.907 -0.107 RESID 57 (W): N 114.860 114.860 116.655 -1.795 RESID 57 (W): HA 4.905 4.905 4.750 0.155 RESID 57 (W): C 177.803 177.803 177.451 0.352 RESID 57 (W): CA 56.240 56.240 57.575 -1.335 RESID 57 (W): CB 28.925 28.925 27.683 1.242 RESID 57 (W): H 7.274 7.274 7.832 -0.558 RESID 58 (C): N 121.960 121.960 117.723 4.237 RESID 58 (C): HA 3.917 3.917 4.292 -0.375 RESID 58 (C): C 175.480 175.480 177.273 -1.793 RESID 58 (C): CA 64.835 64.835 60.445 4.390 RESID 58 (C): CB 36.367 36.367 25.845 10.522 RESID 58 (C): H 7.780 7.780 7.461 0.319 RESID 59 (Q): N 119.203 119.203 120.257 -1.054 RESID 59 (Q): HA 3.947 3.947 3.904 0.043 RESID 59 (Q): C 178.152 178.152 178.753 -0.601 RESID 59 (Q): CA 59.663 59.663 58.960 0.703 RESID 59 (Q): CB 27.972 27.972 27.911 0.061 RESID 59 (Q): H 8.073 8.073 8.028 0.045 RESID 60 (E): N 118.831 118.831 119.173 -0.342 RESID 60 (E): HA 4.121 4.121 4.142 -0.021 RESID 60 (E): C 178.367 178.367 178.935 -0.568 RESID 60 (E): CA 59.340 59.340 58.833 0.507 RESID 60 (E): CB 29.896 29.896 29.584 0.312 RESID 60 (E): H 8.085 8.085 7.997 0.088 RESID 61 (Y): N 118.802 118.802 121.261 -2.459 RESID 61 (Y): HA 4.330 4.330 4.253 0.077 RESID 61 (Y): C 177.629 177.629 177.154 0.475 RESID 61 (Y): CA 61.281 61.281 60.966 0.315 RESID 61 (Y): CB 38.956 38.956 38.375 0.581 RESID 61 (Y): H 7.666 7.666 8.068 -0.402 RESID 62 (L): N 119.351 119.351 119.535 -0.184 RESID 62 (L): HA 3.867 3.867 3.178 0.689 RESID 62 (L): C 178.724 178.724 179.243 -0.519 RESID 62 (L): CA 57.619 57.619 57.604 0.015 RESID 62 (L): CB 42.190 42.190 41.236 0.954 RESID 62 (L): H 8.275 8.275 8.398 -0.123 RESID 63 (E): N 118.049 118.049 117.808 0.241 RESID 63 (E): HA 3.997 3.997 4.035 -0.038 RESID 63 (E): C 178.649 178.649 179.134 -0.485 RESID 63 (E): CA 59.143 59.143 58.864 0.279 RESID 63 (E): CB 29.896 29.896 29.048 0.848 RESID 63 (E): H 8.066 8.066 7.589 0.477 RESID 64 (K): N 117.297 117.297 117.632 -0.335 RESID 64 (K): HA 4.228 4.228 4.284 -0.056 RESID 64 (K): C 178.085 178.085 178.726 -0.641 RESID 64 (K): CA 57.820 57.820 57.309 0.511 RESID 64 (K): CB 32.808 32.808 32.322 0.485 RESID 64 (K): H 7.572 7.572 7.782 -0.210 RESID 65 (A): N 121.570 121.570 122.932 -1.362 RESID 65 (A): HA 4.174 4.174 4.280 -0.106 RESID 65 (A): C 178.707 178.707 179.469 -0.762 RESID 65 (A): CA 53.800 53.800 54.388 -0.588 RESID 65 (A): CB 19.534 19.534 17.989 1.545 RESID 65 (A): H 7.964 7.964 8.041 -0.077 RESID 66 (L): N 117.399 117.399 118.559 -1.160 RESID 66 (L): HA 4.325 4.325 3.914 0.411 RESID 66 (L): C 177.264 177.264 178.155 -0.891 RESID 66 (L): CA 55.457 55.457 56.863 -1.406 RESID 66 (L): CB 42.500 42.500 41.065 1.435 RESID 66 (L): H 7.888 7.888 7.642 0.246 RESID 67 (N): N 118.846 118.846 118.302 0.544 RESID 67 (N): HA 4.770 4.770 4.503 0.267 RESID 67 (N): C 174.094 174.094 175.801 -1.707 RESID 67 (N): CA 53.434 53.434 54.043 -0.609 RESID 67 (N): CB 39.279 39.279 39.251 0.028 RESID 67 (N): H 7.959 7.959 7.631 0.328 N HA C CA CB H RESID 1 (K): 2.975 -0.092 ----- -0.340 -0.319 0.163 RESID 2 (P): ----- 0.150 0.735 0.712 -0.267 ----- RESID 3 (V): -0.894 0.208 1.147 -1.284 1.224 -0.065 RESID 4 (S): -2.343 -0.238 1.263 0.691 -1.106 -0.223 RESID 5 (L): 5.966 -0.647 0.592 0.166 0.737 -0.301 RESID 6 (S): -0.898 -0.130 -0.273 -0.317 1.455 -0.393 RESID 7 (Y): 3.039 -0.161 0.510 2.292 1.000 0.090 RESID 8 (R): 4.634 0.403 1.407 -0.216 2.040 0.789 RESID 9 (C): 1.274 0.541 ----- -3.682 13.900 0.007 RESID 10 (P): ----- 0.000 1.338 1.494 0.329 ----- RESID 11 (C): -5.939 0.178 ----- -4.746 12.476 0.495 RESID 12 (R): ----- -0.028 -0.555 0.512 0.505 ----- RESID 13 (F): -1.624 0.416 -0.292 -0.720 0.257 -0.253 RESID 14 (F): -0.846 0.301 0.562 0.407 0.744 0.148 RESID 15 (E): 0.286 0.251 0.256 0.549 -0.358 0.054 RESID 16 (S): 1.622 0.169 -0.061 -0.081 0.637 0.357 RESID 17 (H): 0.461 -0.217 0.736 2.707 1.586 0.749 RESID 18 (V): -1.234 -0.173 0.450 0.526 -0.463 -0.323 RESID 19 (A): 2.996 -0.447 0.861 1.310 -2.067 -0.369 RESID 20 (R): 1.339 -0.500 1.077 -0.072 -0.631 -0.169 RESID 21 (A): -2.115 0.038 0.211 -0.380 0.428 -0.010 RESID 22 (N): 0.797 0.191 0.608 -0.361 0.015 -0.269 RESID 23 (V): 3.351 -0.334 -0.432 2.042 -0.874 0.111 RESID 24 (K): 0.869 0.086 -1.339 -0.523 1.933 0.726 RESID 25 (H): -2.997 -0.040 1.020 0.102 -0.932 0.328 RESID 26 (L): -3.310 0.182 0.985 2.181 0.161 -0.370 RESID 27 (K): -1.760 0.087 -0.427 1.010 0.597 0.201 RESID 28 (I): -2.007 0.056 1.120 0.149 -0.879 -0.062 RESID 29 (L): -2.598 -0.004 1.332 0.449 2.010 0.041 RESID 30 (N): -0.764 0.128 0.170 0.623 0.624 0.477 RESID 31 (T): 1.922 -0.143 ----- 1.528 0.825 0.598 RESID 32 (P): ----- 0.033 0.178 0.113 0.210 ----- RESID 33 (N): -2.194 -0.200 -0.307 1.925 0.047 0.053 RESID 34 (C): 0.034 0.296 1.190 -2.455 13.716 -0.009 RESID 35 (A): 2.510 -0.184 0.157 1.125 -1.006 0.158 RESID 36 (L): 0.221 -0.150 0.089 1.795 0.987 -0.158 RESID 37 (Q): -2.814 0.073 -0.588 -0.377 -0.113 -0.562 RESID 38 (I): 1.695 0.142 0.128 1.956 0.784 0.321 RESID 39 (V): -1.441 0.156 0.854 0.187 0.237 -0.010 RESID 40 (A): -2.478 0.200 0.668 0.364 0.645 -0.061 RESID 41 (R): -1.784 0.189 0.531 0.567 0.609 -0.382 RESID 42 (L): 0.521 0.220 0.226 -1.002 -0.735 0.328 RESID 43 (K): -0.954 -0.115 -0.299 -1.152 1.148 0.306 RESID 44 (N): -1.520 -0.091 -0.419 0.230 -0.310 0.363 RESID 45 (N): -3.788 0.218 0.363 -0.861 0.938 -0.703 RESID 46 (N): 3.752 0.065 1.287 0.325 2.072 -0.450 RESID 47 (R): 1.252 -0.128 0.460 0.887 0.853 0.697 RESID 48 (Q): -1.718 -0.145 0.931 0.477 0.960 0.181 RESID 49 (V): -5.620 0.234 0.964 -0.380 -0.640 0.068 RESID 50 (C): -1.512 -0.044 -1.599 -1.720 16.889 -0.010 RESID 51 (I): 0.895 0.084 0.121 -1.000 -1.011 0.584 RESID 52 (D): 3.895 -0.540 ----- 0.599 0.281 0.127 RESID 53 (P): ----- -0.104 0.399 0.869 0.767 ----- RESID 54 (K): 0.015 -0.170 -0.288 -0.026 -1.772 -0.145 RESID 55 (C): 1.655 -0.116 ----- -0.064 12.944 0.607 RESID 56 (K): ----- -0.035 0.027 1.704 -0.107 ----- RESID 57 (W): -1.795 0.155 0.352 -1.335 1.242 -0.558 RESID 58 (C): 4.237 -0.375 -1.793 4.390 10.522 0.319 RESID 59 (Q): -1.054 0.043 -0.601 0.703 0.061 0.045 RESID 60 (E): -0.342 -0.021 -0.568 0.507 0.312 0.088 RESID 61 (Y): -2.459 0.077 0.475 0.315 0.581 -0.402 RESID 62 (L): -0.184 0.689 -0.519 0.015 0.954 -0.123 RESID 63 (E): 0.241 -0.038 -0.485 0.279 0.848 0.477 RESID 64 (K): -0.335 -0.056 -0.641 0.511 0.485 -0.210 RESID 65 (A): -1.362 -0.106 -0.762 -0.588 1.545 -0.077 RESID 66 (L): -1.160 0.411 -0.891 -1.406 1.435 0.246 RESID 67 (N): 0.544 0.267 -1.707 -0.609 0.028 0.328 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 61 Average Difference: 0.178 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 68 Average Difference: -0.008 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 62 Average Difference: -0.214 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 68 Average Difference: -0.220 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 4.128 ppm Count: 68 Average Difference: -1.487 +/- 3.879 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 61 Average Difference: -0.065 +/- 0.352 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.794 -0.293 RESID 0 (M): C 176.102 176.102 175.356 0.746 RESID 0 (M): CA 55.781 55.781 54.329 1.452 RESID 0 (M): CB 33.455 33.455 32.876 0.579 RESID 1 (K): N 124.708 124.708 126.251 -1.543 RESID 1 (K): HA 4.638 4.638 4.740 -0.102 RESID 1 (K): CA 54.486 54.486 53.912 0.574 RESID 1 (K): CB 32.808 32.808 33.416 -0.608 RESID 1 (K): H 8.503 8.503 8.562 -0.059 RESID 2 (P): HA 4.484 4.484 4.417 0.067 RESID 2 (P): C 177.031 177.031 175.603 1.428 RESID 2 (P): CA 63.200 63.200 62.939 0.261 RESID 2 (P): CB 32.161 32.161 30.699 1.462 RESID 3 (V): N 120.641 120.641 118.555 2.086 RESID 3 (V): HA 4.119 4.119 4.980 -0.861 RESID 3 (V): C 176.393 176.393 176.284 0.109 RESID 3 (V): CA 62.495 62.495 61.195 1.300 RESID 3 (V): CB 33.100 33.100 32.679 0.420 RESID 3 (V): H 8.290 8.290 7.707 0.583 RESID 4 (S): N 119.097 119.097 124.317 -5.220 RESID 4 (S): HA 4.470 4.470 4.612 -0.142 RESID 4 (S): C 174.617 174.617 174.369 0.248 RESID 4 (S): CA 58.369 58.369 58.056 0.313 RESID 4 (S): CB 64.187 64.187 62.452 1.735 RESID 4 (S): H 8.349 8.349 8.838 -0.489 RESID 5 (L): N 124.723 124.723 121.419 3.304 RESID 5 (L): HA 4.380 4.380 4.074 0.306 RESID 5 (L): C 177.355 177.355 175.411 1.944 RESID 5 (L): CA 55.388 55.388 55.704 -0.316 RESID 5 (L): CB 42.515 42.515 41.997 0.518 RESID 5 (L): H 8.339 8.339 7.977 0.362 RESID 6 (S): N 115.926 115.926 112.415 3.511 RESID 6 (S): HA 4.414 4.414 4.518 -0.104 RESID 6 (S): C 174.235 174.235 172.822 1.413 RESID 6 (S): CA 58.369 58.369 57.688 0.681 RESID 6 (S): CB 64.187 64.187 64.309 -0.122 RESID 6 (S): H 8.199 8.199 7.730 0.469 RESID 7 (Y): N 122.124 122.124 121.632 0.492 RESID 7 (Y): HA 4.576 4.576 4.928 -0.352 RESID 7 (Y): C 175.530 175.530 173.716 1.814 RESID 7 (Y): CA 58.008 58.008 58.739 -0.731 RESID 7 (Y): CB 38.969 38.969 39.586 -0.617 RESID 7 (Y): H 8.049 8.049 8.393 -0.344 RESID 8 (R): N 121.947 121.947 119.321 2.626 RESID 8 (R): HA 4.326 4.326 4.303 0.023 RESID 8 (R): C 175.845 175.845 173.889 1.956 RESID 8 (R): CA 56.104 56.104 55.242 0.862 RESID 8 (R): CB 31.100 31.100 30.917 0.183 RESID 8 (R): H 8.177 8.177 7.083 1.094 RESID 9 (C): N 120.943 120.943 121.083 -0.140 RESID 9 (C): HA 4.954 4.954 4.526 0.428 RESID 9 (C): CA 53.127 53.127 57.550 -4.423 RESID 9 (C): CB 40.218 40.218 25.794 14.424 RESID 9 (C): H 8.173 8.173 8.617 -0.444 RESID 10 (P): HA 4.352 4.352 4.391 -0.039 RESID 10 (P): C 177.347 177.347 176.195 1.152 RESID 10 (P): CA 64.859 64.859 64.112 0.747 RESID 10 (P): CB 32.508 32.508 32.140 0.368 RESID 11 (C): N 114.096 114.096 112.502 1.594 RESID 11 (C): HA 4.725 4.725 4.749 -0.024 RESID 11 (C): CA 53.429 53.429 57.252 -3.823 RESID 11 (C): CB 39.279 39.279 29.934 9.345 RESID 11 (C): H 8.232 8.232 7.535 0.697 RESID 12 (R): HA 4.069 4.069 4.070 -0.001 RESID 12 (R): C 175.106 175.106 174.421 0.685 RESID 12 (R): CA 57.000 57.000 55.911 1.089 RESID 12 (R): CB 31.500 31.500 30.403 1.097 RESID 13 (F): N 116.259 116.259 118.343 -2.084 RESID 13 (F): HA 4.630 4.630 4.336 0.294 RESID 13 (F): C 174.227 174.227 174.405 -0.178 RESID 13 (F): CA 55.971 55.971 56.602 -0.631 RESID 13 (F): CB 41.059 41.059 41.109 -0.050 RESID 13 (F): H 7.572 7.572 7.484 0.088 RESID 14 (F): N 119.623 119.623 117.931 1.692 RESID 14 (F): HA 4.936 4.936 4.888 0.048 RESID 14 (F): C 175.496 175.496 175.085 0.411 RESID 14 (F): CA 56.147 56.147 56.076 0.071 RESID 14 (F): CB 41.544 41.544 42.481 -0.937 RESID 14 (F): H 8.450 8.450 8.256 0.194 RESID 15 (E): N 122.147 122.147 121.114 1.033 RESID 15 (E): HA 4.635 4.635 4.632 0.003 RESID 15 (E): C 176.990 176.990 177.126 -0.136 RESID 15 (E): CA 55.780 55.780 54.326 1.454 RESID 15 (E): CB 31.109 31.109 32.086 -0.977 RESID 15 (E): H 8.956 8.956 9.065 -0.109 RESID 16 (S): N 119.943 119.943 117.903 2.040 RESID 16 (S): HA 4.598 4.598 4.402 0.196 RESID 16 (S): C 174.385 174.385 174.730 -0.345 RESID 16 (S): CA 59.799 59.799 60.118 -0.319 RESID 16 (S): CB 64.517 64.517 63.786 0.731 RESID 16 (S): H 8.943 8.943 8.785 0.158 RESID 17 (H): N 119.124 119.124 117.070 2.054 RESID 17 (H): HA 4.700 4.700 4.837 -0.137 RESID 17 (H): C 174.567 174.567 173.639 0.928 RESID 17 (H): CA 56.751 56.751 54.900 1.851 RESID 17 (H): CB 29.896 29.896 29.273 0.623 RESID 17 (H): H 8.649 8.649 8.451 0.198 RESID 18 (V): N 121.960 121.960 124.798 -2.838 RESID 18 (V): HA 4.157 4.157 4.204 -0.047 RESID 18 (V): C 175.140 175.140 175.133 0.007 RESID 18 (V): CA 61.928 61.928 61.541 0.387 RESID 18 (V): CB 33.700 33.700 33.633 0.067 RESID 18 (V): H 7.876 7.876 8.389 -0.513 RESID 19 (A): N 132.226 132.226 129.393 2.833 RESID 19 (A): HA 4.515 4.515 4.691 -0.176 RESID 19 (A): C 178.060 178.060 177.649 0.411 RESID 19 (A): CA 51.500 51.500 51.306 0.194 RESID 19 (A): CB 18.884 18.884 19.893 -1.009 RESID 19 (A): H 8.843 8.843 8.526 0.317 RESID 20 (R): N 125.791 125.791 124.202 1.589 RESID 20 (R): HA 2.837 2.837 3.147 -0.310 RESID 20 (R): C 178.459 178.459 177.368 1.091 RESID 20 (R): CA 58.639 58.639 58.241 0.398 RESID 20 (R): CB 28.925 28.925 29.507 -0.582 RESID 20 (R): H 8.196 8.196 8.663 -0.467 RESID 21 (A): N 117.396 117.396 119.856 -2.460 RESID 21 (A): HA 4.082 4.082 4.092 -0.010 RESID 21 (A): C 177.745 177.745 177.163 0.582 RESID 21 (A): CA 53.809 53.809 53.794 0.015 RESID 21 (A): CB 18.884 18.884 18.681 0.203 RESID 21 (A): H 8.309 8.309 8.233 0.076 RESID 22 (N): N 113.201 113.201 113.090 0.111 RESID 22 (N): HA 4.974 4.974 4.748 0.226 RESID 22 (N): C 174.999 174.999 174.232 0.767 RESID 22 (N): CA 52.590 52.590 52.599 -0.009 RESID 22 (N): CB 39.900 39.900 39.691 0.209 RESID 22 (N): H 7.796 7.796 7.915 -0.119 RESID 23 (V): N 117.829 117.829 114.994 2.835 RESID 23 (V): HA 4.488 4.488 4.825 -0.337 RESID 23 (V): C 174.393 174.393 174.969 -0.576 RESID 23 (V): CA 62.250 62.250 60.770 1.480 RESID 23 (V): CB 33.700 33.700 33.760 -0.060 RESID 23 (V): H 7.477 7.477 7.071 0.406 RESID 24 (K): N 123.962 123.962 123.389 0.573 RESID 24 (K): HA 4.480 4.480 4.512 -0.032 RESID 24 (K): C 175.090 175.090 176.906 -1.816 RESID 24 (K): CA 56.104 56.104 56.062 0.042 RESID 24 (K): CB 35.396 35.396 33.387 2.009 RESID 24 (K): H 9.276 9.276 8.643 0.633 RESID 25 (H): N 115.921 115.921 118.632 -2.711 RESID 25 (H): HA 4.703 4.703 4.723 -0.020 RESID 25 (H): C 173.364 173.364 172.403 0.961 RESID 25 (H): CA 55.781 55.781 55.512 0.269 RESID 25 (H): CB 32.161 32.161 32.853 -0.692 RESID 25 (H): H 7.964 7.964 7.682 0.282 RESID 26 (L): N 122.215 122.215 125.231 -3.016 RESID 26 (L): HA 4.968 4.968 4.898 0.070 RESID 26 (L): C 175.720 175.720 174.580 1.140 RESID 26 (L): CA 55.457 55.457 53.256 2.201 RESID 26 (L): CB 45.594 45.594 45.757 -0.163 RESID 26 (L): H 8.076 8.076 8.297 -0.221 RESID 27 (K): N 122.738 122.738 123.139 -0.401 RESID 27 (K): HA 4.769 4.769 4.694 0.075 RESID 27 (K): C 173.953 173.953 174.534 -0.581 RESID 27 (K): CA 55.130 55.130 54.177 0.953 RESID 27 (K): CB 36.300 36.300 35.522 0.778 RESID 27 (K): H 9.113 9.113 8.873 0.240 RESID 28 (I): N 122.212 122.212 124.231 -2.019 RESID 28 (I): HA 4.776 4.776 4.832 -0.056 RESID 28 (I): C 175.895 175.895 175.290 0.605 RESID 28 (I): CA 60.200 60.200 59.883 0.317 RESID 28 (I): CB 39.200 39.200 39.221 -0.021 RESID 28 (I): H 8.535 8.535 8.699 -0.164 RESID 29 (L): N 128.977 128.977 132.825 -3.848 RESID 29 (L): HA 4.715 4.715 4.596 0.119 RESID 29 (L): C 175.438 175.438 175.368 0.070 RESID 29 (L): CA 54.100 54.100 53.096 1.004 RESID 29 (L): CB 44.132 44.132 39.219 4.913 RESID 29 (L): H 9.137 9.137 8.761 0.376 RESID 30 (N): N 124.331 124.331 119.730 4.601 RESID 30 (N): HA 5.145 5.145 4.861 0.284 RESID 30 (N): C 174.335 174.335 175.028 -0.693 RESID 30 (N): CA 52.413 52.413 51.904 0.508 RESID 30 (N): CB 39.600 39.600 37.664 1.936 RESID 30 (N): H 8.824 8.824 8.066 0.758 RESID 31 (T): N 118.685 118.685 114.802 3.883 RESID 31 (T): HA 4.796 4.796 4.864 -0.068 RESID 31 (T): CA 59.600 59.600 58.759 0.841 RESID 31 (T): CB 70.459 70.459 69.374 1.085 RESID 31 (T): H 8.456 8.456 7.901 0.555 RESID 32 (P): HA 4.290 4.290 4.326 -0.036 RESID 32 (P): C 177.197 177.197 177.044 0.153 RESID 32 (P): CA 64.841 64.841 64.817 0.024 RESID 32 (P): CB 32.170 32.170 31.818 0.352 RESID 33 (N): N 112.484 112.484 114.535 -2.051 RESID 33 (N): HA 4.482 4.482 4.785 -0.303 RESID 33 (N): C 174.526 174.526 175.210 -0.684 RESID 33 (N): CA 54.945 54.945 53.485 1.460 RESID 33 (N): CB 38.632 38.632 38.555 0.077 RESID 33 (N): H 8.470 8.470 8.312 0.158 RESID 34 (C): N 116.720 116.720 116.120 0.600 RESID 34 (C): HA 4.927 4.927 4.609 0.318 RESID 34 (C): C 173.762 173.762 173.456 0.306 RESID 34 (C): CA 54.810 54.810 58.273 -3.463 RESID 34 (C): CB 44.100 44.100 29.783 14.317 RESID 34 (C): H 7.663 7.663 7.509 0.154 RESID 35 (A): N 125.254 125.254 121.472 3.782 RESID 35 (A): HA 4.297 4.297 4.634 -0.337 RESID 35 (A): C 176.882 176.882 174.939 1.943 RESID 35 (A): CA 52.413 52.413 51.491 0.922 RESID 35 (A): CB 18.968 18.968 21.064 -2.096 RESID 35 (A): H 8.449 8.449 8.203 0.246 RESID 36 (L): N 122.078 122.078 121.337 0.741 RESID 36 (L): HA 4.401 4.401 4.752 -0.351 RESID 36 (L): C 176.442 176.442 175.907 0.535 RESID 36 (L): CA 56.751 56.751 54.465 2.286 RESID 36 (L): CB 42.465 42.465 41.632 0.833 RESID 36 (L): H 8.073 8.073 8.363 -0.290 RESID 37 (Q): N 121.790 121.790 123.926 -2.136 RESID 37 (Q): HA 4.748 4.748 4.886 -0.138 RESID 37 (Q): C 173.804 173.804 174.492 -0.688 RESID 37 (Q): CA 54.400 54.400 54.298 0.102 RESID 37 (Q): CB 32.463 32.463 33.209 -0.746 RESID 37 (Q): H 8.397 8.397 9.047 -0.650 RESID 38 (I): N 123.702 123.702 122.278 1.424 RESID 38 (I): HA 4.745 4.745 4.559 0.186 RESID 38 (I): C 174.808 174.808 174.774 0.034 RESID 38 (I): CA 60.950 60.950 58.781 2.169 RESID 38 (I): CB 39.600 39.600 38.895 0.704 RESID 38 (I): H 9.213 9.213 8.659 0.554 RESID 39 (V): N 125.930 125.930 129.053 -3.123 RESID 39 (V): HA 5.016 5.016 4.730 0.286 RESID 39 (V): C 174.741 174.741 173.931 0.810 RESID 39 (V): CA 60.950 60.950 61.154 -0.204 RESID 39 (V): CB 34.426 34.426 34.045 0.381 RESID 39 (V): H 9.056 9.056 8.346 0.710 RESID 40 (A): N 127.551 127.551 130.108 -2.557 RESID 40 (A): HA 5.332 5.332 5.164 0.168 RESID 40 (A): C 175.948 175.948 175.319 0.629 RESID 40 (A): CA 50.280 50.280 49.964 0.316 RESID 40 (A): CB 24.063 24.063 23.303 0.760 RESID 40 (A): H 9.335 9.335 9.407 -0.072 RESID 41 (R): N 118.658 118.658 120.605 -1.947 RESID 41 (R): HA 5.219 5.219 5.179 0.040 RESID 41 (R): C 176.310 176.310 175.768 0.542 RESID 41 (R): CA 54.100 54.100 53.539 0.561 RESID 41 (R): CB 32.428 32.428 31.786 0.642 RESID 41 (R): H 8.511 8.511 8.977 -0.466 RESID 42 (L): N 125.307 125.307 125.244 0.063 RESID 42 (L): HA 4.926 4.926 4.738 0.188 RESID 42 (L): C 178.475 178.475 177.846 0.629 RESID 42 (L): CA 54.329 54.329 55.252 -0.923 RESID 42 (L): CB 41.497 41.497 42.191 -0.694 RESID 42 (L): H 9.038 9.038 8.955 0.083 RESID 43 (K): N 120.597 120.597 123.710 -3.113 RESID 43 (K): HA 3.833 3.833 3.946 -0.113 RESID 43 (K): C 178.342 178.342 178.125 0.217 RESID 43 (K): CA 59.340 59.340 59.353 -0.013 RESID 43 (K): CB 33.445 33.445 32.366 1.079 RESID 43 (K): H 8.480 8.480 8.836 -0.356 RESID 44 (N): N 114.812 114.812 116.095 -1.283 RESID 44 (N): HA 4.476 4.476 4.527 -0.051 RESID 44 (N): C 176.032 176.032 176.277 -0.245 RESID 44 (N): CA 55.780 55.780 55.241 0.539 RESID 44 (N): CB 37.507 37.507 37.599 -0.091 RESID 44 (N): H 8.725 8.725 8.293 0.432 RESID 45 (N): N 115.093 115.093 119.017 -3.924 RESID 45 (N): HA 4.738 4.738 4.562 0.176 RESID 45 (N): C 175.513 175.513 175.338 0.175 RESID 45 (N): CA 52.769 52.769 53.001 -0.232 RESID 45 (N): CB 39.211 39.211 38.747 0.464 RESID 45 (N): H 7.519 7.519 8.229 -0.710 RESID 46 (N): N 116.121 116.121 115.275 0.846 RESID 46 (N): HA 4.669 4.669 4.614 0.055 RESID 46 (N): C 174.816 174.816 173.273 1.543 RESID 46 (N): CA 54.800 54.800 54.563 0.237 RESID 46 (N): CB 39.279 39.279 37.582 1.697 RESID 46 (N): H 8.033 8.033 8.489 -0.456 RESID 47 (R): N 119.917 119.917 116.945 2.972 RESID 47 (R): HA 4.253 4.253 4.575 -0.322 RESID 47 (R): C 175.845 175.845 174.798 1.047 RESID 47 (R): CA 57.084 57.084 54.829 2.255 RESID 47 (R): CB 31.785 31.785 31.688 0.097 RESID 47 (R): H 7.981 7.981 7.761 0.220 RESID 48 (Q): N 123.497 123.497 122.058 1.439 RESID 48 (Q): HA 5.242 5.242 5.526 -0.284 RESID 48 (Q): C 175.629 175.629 175.600 0.029 RESID 48 (Q): CA 55.780 55.780 55.641 0.139 RESID 48 (Q): CB 31.190 31.190 30.363 0.827 RESID 48 (Q): H 8.737 8.737 8.527 0.210 RESID 49 (V): N 119.819 119.819 122.336 -2.517 RESID 49 (V): HA 4.773 4.773 4.567 0.206 RESID 49 (V): C 174.235 174.235 173.571 0.664 RESID 49 (V): CA 59.266 59.266 60.257 -0.991 RESID 49 (V): CB 36.000 36.000 35.643 0.357 RESID 49 (V): H 9.150 9.150 8.933 0.217 RESID 50 (C): N 120.721 120.721 124.381 -3.660 RESID 50 (C): HA 5.653 5.653 5.642 0.011 RESID 50 (C): C 174.078 174.078 174.965 -0.887 RESID 50 (C): CA 56.428 56.428 57.592 -1.163 RESID 50 (C): CB 45.270 45.270 27.304 17.966 RESID 50 (C): H 8.854 8.854 8.614 0.240 RESID 51 (I): N 124.038 124.038 123.278 0.760 RESID 51 (I): HA 4.510 4.510 4.446 0.064 RESID 51 (I): C 174.775 174.775 174.884 -0.109 RESID 51 (I): CA 59.300 59.300 60.295 -0.995 RESID 51 (I): CB 39.603 39.603 40.471 -0.868 RESID 51 (I): H 8.934 8.934 8.723 0.211 RESID 52 (D): N 127.393 127.393 122.864 4.529 RESID 52 (D): HA 3.745 3.745 4.159 -0.414 RESID 52 (D): CA 51.890 51.890 52.520 -0.630 RESID 52 (D): CB 43.162 43.162 42.080 1.082 RESID 52 (D): H 8.098 8.098 7.982 0.116 RESID 53 (P): HA 4.085 4.085 4.340 -0.255 RESID 53 (P): C 176.500 176.500 175.769 0.731 RESID 53 (P): CA 64.510 64.510 63.488 1.022 RESID 53 (P): CB 32.272 32.272 31.992 0.280 RESID 54 (K): N 116.899 116.899 117.349 -0.450 RESID 54 (K): HA 4.205 4.205 4.336 -0.131 RESID 54 (K): C 176.791 176.791 176.871 -0.080 RESID 54 (K): CA 55.700 55.700 55.911 -0.211 RESID 54 (K): CB 30.800 30.800 32.820 -2.020 RESID 54 (K): H 8.129 8.129 8.267 -0.138 RESID 55 (C): N 119.988 119.988 119.298 0.690 RESID 55 (C): HA 4.397 4.397 4.240 0.157 RESID 55 (C): CA 57.075 57.075 58.074 -0.999 RESID 55 (C): CB 41.544 41.544 28.604 12.940 RESID 55 (C): H 7.989 7.989 7.566 0.423 RESID 56 (K): HA 4.127 4.127 3.942 0.185 RESID 56 (K): C 178.326 178.326 178.181 0.145 RESID 56 (K): CA 60.600 60.600 59.768 0.832 RESID 56 (K): CB 32.800 32.800 32.682 0.118 RESID 57 (W): N 114.860 114.860 115.199 -0.339 RESID 57 (W): HA 4.905 4.905 4.815 0.090 RESID 57 (W): C 177.803 177.803 177.633 0.170 RESID 57 (W): CA 56.240 56.240 56.994 -0.754 RESID 57 (W): CB 28.925 28.925 28.734 0.191 RESID 57 (W): H 7.274 7.274 7.614 -0.340 RESID 58 (C): N 121.960 121.960 118.970 2.990 RESID 58 (C): HA 3.917 3.917 4.249 -0.332 RESID 58 (C): C 175.480 175.480 177.406 -1.926 RESID 58 (C): CA 64.835 64.835 60.720 4.115 RESID 58 (C): CB 36.367 36.367 25.751 10.616 RESID 58 (C): H 7.780 7.780 7.169 0.611 RESID 59 (Q): N 119.203 119.203 119.603 -0.400 RESID 59 (Q): HA 3.947 3.947 3.920 0.027 RESID 59 (Q): C 178.152 178.152 178.721 -0.569 RESID 59 (Q): CA 59.663 59.663 58.825 0.838 RESID 59 (Q): CB 27.972 27.972 27.542 0.430 RESID 59 (Q): H 8.073 8.073 7.938 0.135 RESID 60 (E): N 118.831 118.831 118.491 0.340 RESID 60 (E): HA 4.121 4.121 4.216 -0.095 RESID 60 (E): C 178.367 178.367 178.921 -0.554 RESID 60 (E): CA 59.340 59.340 58.438 0.902 RESID 60 (E): CB 29.896 29.896 29.420 0.476 RESID 60 (E): H 8.085 8.085 7.924 0.161 RESID 61 (Y): N 118.802 118.802 120.963 -2.161 RESID 61 (Y): HA 4.330 4.330 4.368 -0.038 RESID 61 (Y): C 177.629 177.629 177.293 0.336 RESID 61 (Y): CA 61.281 61.281 60.997 0.284 RESID 61 (Y): CB 38.956 38.956 38.521 0.435 RESID 61 (Y): H 7.666 7.666 7.746 -0.080 RESID 62 (L): N 119.351 119.351 120.158 -0.807 RESID 62 (L): HA 3.867 3.867 3.197 0.670 RESID 62 (L): C 178.724 178.724 178.805 -0.081 RESID 62 (L): CA 57.619 57.619 57.920 -0.301 RESID 62 (L): CB 42.190 42.190 41.348 0.842 RESID 62 (L): H 8.275 8.275 8.558 -0.283 RESID 63 (E): N 118.049 118.049 117.468 0.581 RESID 63 (E): HA 3.997 3.997 3.944 0.053 RESID 63 (E): C 178.649 178.649 178.424 0.225 RESID 63 (E): CA 59.143 59.143 58.885 0.258 RESID 63 (E): CB 29.896 29.896 29.110 0.786 RESID 63 (E): H 8.066 8.066 7.711 0.355 RESID 64 (K): N 117.297 117.297 119.121 -1.824 RESID 64 (K): HA 4.228 4.228 4.204 0.024 RESID 64 (K): C 178.085 178.085 178.867 -0.782 RESID 64 (K): CA 57.820 57.820 58.155 -0.335 RESID 64 (K): CB 32.808 32.808 32.537 0.271 RESID 64 (K): H 7.572 7.572 7.313 0.259 RESID 65 (A): N 121.570 121.570 122.987 -1.417 RESID 65 (A): HA 4.174 4.174 4.440 -0.266 RESID 65 (A): C 178.707 178.707 179.746 -1.039 RESID 65 (A): CA 53.800 53.800 54.326 -0.526 RESID 65 (A): CB 19.534 19.534 18.081 1.453 RESID 65 (A): H 7.964 7.964 8.262 -0.298 RESID 66 (L): N 117.399 117.399 116.290 1.109 RESID 66 (L): HA 4.325 4.325 3.952 0.373 RESID 66 (L): C 177.264 177.264 177.622 -0.358 RESID 66 (L): CA 55.457 55.457 57.085 -1.628 RESID 66 (L): CB 42.500 42.500 41.768 0.732 RESID 66 (L): H 7.888 7.888 7.545 0.343 RESID 67 (N): N 118.846 118.846 116.801 2.045 RESID 67 (N): HA 4.770 4.770 4.860 -0.090 RESID 67 (N): C 174.094 174.094 173.955 0.139 RESID 67 (N): CA 53.434 53.434 52.586 0.848 RESID 67 (N): CB 39.279 39.279 39.016 0.263 RESID 67 (N): H 7.959 7.959 7.810 0.149 N HA C CA CB H RESID 1 (K): -1.543 -0.102 ----- 0.574 -0.608 -0.059 RESID 2 (P): ----- 0.067 1.428 0.261 1.462 ----- RESID 3 (V): 2.086 -0.861 0.109 1.300 0.420 0.583 RESID 4 (S): -5.220 -0.142 0.248 0.313 1.735 -0.489 RESID 5 (L): 3.304 0.306 1.944 -0.316 0.518 0.362 RESID 6 (S): 3.511 -0.104 1.413 0.681 -0.122 0.469 RESID 7 (Y): 0.492 -0.352 1.814 -0.731 -0.617 -0.344 RESID 8 (R): 2.626 0.023 1.956 0.862 0.183 1.094 RESID 9 (C): -0.140 0.428 ----- -4.423 14.424 -0.444 RESID 10 (P): ----- -0.039 1.152 0.747 0.368 ----- RESID 11 (C): 1.594 -0.024 ----- -3.823 9.345 0.697 RESID 12 (R): ----- -0.001 0.685 1.089 1.097 ----- RESID 13 (F): -2.084 0.294 -0.178 -0.631 -0.050 0.088 RESID 14 (F): 1.692 0.048 0.411 0.071 -0.937 0.194 RESID 15 (E): 1.033 0.003 -0.136 1.454 -0.977 -0.109 RESID 16 (S): 2.040 0.196 -0.345 -0.319 0.731 0.158 RESID 17 (H): 2.054 -0.137 0.928 1.851 0.623 0.198 RESID 18 (V): -2.838 -0.047 0.007 0.387 0.067 -0.513 RESID 19 (A): 2.833 -0.176 0.411 0.194 -1.009 0.317 RESID 20 (R): 1.589 -0.310 1.091 0.398 -0.582 -0.467 RESID 21 (A): -2.460 -0.010 0.582 0.015 0.203 0.076 RESID 22 (N): 0.111 0.226 0.767 -0.009 0.209 -0.119 RESID 23 (V): 2.835 -0.337 -0.576 1.480 -0.060 0.406 RESID 24 (K): 0.573 -0.032 -1.816 0.042 2.009 0.633 RESID 25 (H): -2.711 -0.020 0.961 0.269 -0.692 0.282 RESID 26 (L): -3.016 0.070 1.140 2.201 -0.163 -0.221 RESID 27 (K): -0.401 0.075 -0.581 0.953 0.778 0.240 RESID 28 (I): -2.019 -0.056 0.605 0.317 -0.021 -0.164 RESID 29 (L): -3.848 0.119 0.070 1.004 4.913 0.376 RESID 30 (N): 4.601 0.284 -0.693 0.508 1.936 0.758 RESID 31 (T): 3.883 -0.068 ----- 0.841 1.085 0.555 RESID 32 (P): ----- -0.036 0.153 0.024 0.352 ----- RESID 33 (N): -2.051 -0.303 -0.684 1.460 0.077 0.158 RESID 34 (C): 0.600 0.318 0.306 -3.463 14.317 0.154 RESID 35 (A): 3.782 -0.337 1.943 0.922 -2.096 0.246 RESID 36 (L): 0.741 -0.351 0.535 2.286 0.833 -0.290 RESID 37 (Q): -2.136 -0.138 -0.688 0.102 -0.746 -0.650 RESID 38 (I): 1.424 0.186 0.034 2.169 0.704 0.554 RESID 39 (V): -3.123 0.286 0.810 -0.204 0.381 0.710 RESID 40 (A): -2.557 0.168 0.629 0.316 0.760 -0.072 RESID 41 (R): -1.947 0.040 0.542 0.561 0.642 -0.466 RESID 42 (L): 0.063 0.188 0.629 -0.923 -0.694 0.083 RESID 43 (K): -3.113 -0.113 0.217 -0.013 1.079 -0.356 RESID 44 (N): -1.283 -0.051 -0.245 0.539 -0.091 0.432 RESID 45 (N): -3.924 0.176 0.175 -0.232 0.464 -0.710 RESID 46 (N): 0.846 0.055 1.543 0.237 1.697 -0.456 RESID 47 (R): 2.972 -0.322 1.047 2.255 0.097 0.220 RESID 48 (Q): 1.439 -0.284 0.029 0.139 0.827 0.210 RESID 49 (V): -2.517 0.206 0.664 -0.991 0.357 0.217 RESID 50 (C): -3.660 0.011 -0.887 -1.163 17.966 0.240 RESID 51 (I): 0.760 0.064 -0.109 -0.995 -0.868 0.211 RESID 52 (D): 4.529 -0.414 ----- -0.630 1.082 0.116 RESID 53 (P): ----- -0.255 0.731 1.022 0.280 ----- RESID 54 (K): -0.450 -0.131 -0.080 -0.211 -2.020 -0.138 RESID 55 (C): 0.690 0.157 ----- -0.999 12.940 0.423 RESID 56 (K): ----- 0.185 0.145 0.832 0.118 ----- RESID 57 (W): -0.339 0.090 0.170 -0.754 0.191 -0.340 RESID 58 (C): 2.990 -0.332 -1.926 4.115 10.616 0.611 RESID 59 (Q): -0.400 0.027 -0.569 0.838 0.430 0.135 RESID 60 (E): 0.340 -0.095 -0.554 0.902 0.476 0.161 RESID 61 (Y): -2.161 -0.038 0.336 0.284 0.435 -0.080 RESID 62 (L): -0.807 0.670 -0.081 -0.301 0.842 -0.283 RESID 63 (E): 0.581 0.053 0.225 0.258 0.786 0.355 RESID 64 (K): -1.824 0.024 -0.782 -0.335 0.271 0.259 RESID 65 (A): -1.417 -0.266 -1.039 -0.526 1.453 -0.298 RESID 66 (L): 1.109 0.373 -0.358 -1.628 0.732 0.343 RESID 67 (N): 2.045 -0.090 0.139 0.848 0.263 0.149 DATA CS_STAT_INFO N RMS: 2.361 ppm Count: 61 Average Difference: -0.029 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 68 Average Difference: 0.018 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 62 Average Difference: -0.277 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 68 Average Difference: -0.232 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 4.154 ppm Count: 68 Average Difference: -1.497 +/- 3.904 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 61 Average Difference: -0.105 +/- 0.386 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 5.095 -0.594 RESID 0 (M): C 176.102 176.102 173.949 2.153 RESID 0 (M): CA 55.781 55.781 54.378 1.403 RESID 0 (M): CB 33.455 33.455 35.167 -1.712 RESID 1 (K): N 124.708 124.708 120.615 4.093 RESID 1 (K): HA 4.638 4.638 4.649 -0.011 RESID 1 (K): CA 54.486 54.486 54.737 -0.251 RESID 1 (K): CB 32.808 32.808 33.195 -0.387 RESID 1 (K): H 8.503 8.503 8.556 -0.053 RESID 2 (P): HA 4.484 4.484 4.491 -0.007 RESID 2 (P): C 177.031 177.031 176.006 1.025 RESID 2 (P): CA 63.200 63.200 63.066 0.134 RESID 2 (P): CB 32.161 32.161 31.877 0.284 RESID 3 (V): N 120.641 120.641 117.523 3.118 RESID 3 (V): HA 4.119 4.119 4.183 -0.064 RESID 3 (V): C 176.393 176.393 175.304 1.089 RESID 3 (V): CA 62.495 62.495 62.618 -0.123 RESID 3 (V): CB 33.100 33.100 31.172 1.929 RESID 3 (V): H 8.290 8.290 7.570 0.720 RESID 4 (S): N 119.097 119.097 119.928 -0.831 RESID 4 (S): HA 4.470 4.470 4.670 -0.200 RESID 4 (S): C 174.617 174.617 173.461 1.156 RESID 4 (S): CA 58.369 58.369 57.709 0.660 RESID 4 (S): CB 64.187 64.187 64.016 0.171 RESID 4 (S): H 8.349 8.349 8.112 0.237 RESID 5 (L): N 124.723 124.723 123.757 0.966 RESID 5 (L): HA 4.380 4.380 4.346 0.034 RESID 5 (L): C 177.355 177.355 177.319 0.036 RESID 5 (L): CA 55.388 55.388 55.891 -0.503 RESID 5 (L): CB 42.515 42.515 41.822 0.693 RESID 5 (L): H 8.339 8.339 7.909 0.430 RESID 6 (S): N 115.926 115.926 114.731 1.195 RESID 6 (S): HA 4.414 4.414 4.105 0.309 RESID 6 (S): C 174.235 174.235 174.467 -0.232 RESID 6 (S): CA 58.369 58.369 59.739 -1.370 RESID 6 (S): CB 64.187 64.187 61.818 2.369 RESID 6 (S): H 8.199 8.199 8.812 -0.613 RESID 7 (Y): N 122.124 122.124 118.794 3.330 RESID 7 (Y): HA 4.576 4.576 4.223 0.353 RESID 7 (Y): C 175.530 175.530 176.206 -0.676 RESID 7 (Y): CA 58.008 58.008 60.055 -2.047 RESID 7 (Y): CB 38.969 38.969 38.525 0.444 RESID 7 (Y): H 8.049 8.049 8.251 -0.202 RESID 8 (R): N 121.947 121.947 114.520 7.427 RESID 8 (R): HA 4.326 4.326 4.343 -0.017 RESID 8 (R): C 175.845 175.845 173.623 2.222 RESID 8 (R): CA 56.104 56.104 53.920 2.184 RESID 8 (R): CB 31.100 31.100 32.775 -1.675 RESID 8 (R): H 8.177 8.177 6.903 1.274 RESID 9 (C): N 120.943 120.943 119.837 1.106 RESID 9 (C): HA 4.954 4.954 4.663 0.291 RESID 9 (C): CA 53.127 53.127 57.595 -4.468 RESID 9 (C): CB 40.218 40.218 26.460 13.758 RESID 9 (C): H 8.173 8.173 8.333 -0.160 RESID 10 (P): HA 4.352 4.352 4.492 -0.140 RESID 10 (P): C 177.347 177.347 176.244 1.103 RESID 10 (P): CA 64.859 64.859 64.248 0.611 RESID 10 (P): CB 32.508 32.508 32.235 0.273 RESID 11 (C): N 114.096 114.096 112.840 1.256 RESID 11 (C): HA 4.725 4.725 4.878 -0.153 RESID 11 (C): CA 53.429 53.429 57.174 -3.745 RESID 11 (C): CB 39.279 39.279 29.690 9.589 RESID 11 (C): H 8.232 8.232 7.859 0.373 RESID 12 (R): HA 4.069 4.069 4.138 -0.069 RESID 12 (R): C 175.106 175.106 174.673 0.433 RESID 12 (R): CA 57.000 57.000 56.795 0.205 RESID 12 (R): CB 31.500 31.500 30.813 0.687 RESID 13 (F): N 116.259 116.259 118.322 -2.063 RESID 13 (F): HA 4.630 4.630 4.225 0.405 RESID 13 (F): C 174.227 174.227 174.488 -0.261 RESID 13 (F): CA 55.971 55.971 56.840 -0.869 RESID 13 (F): CB 41.059 41.059 41.256 -0.197 RESID 13 (F): H 7.572 7.572 7.718 -0.146 RESID 14 (F): N 119.623 119.623 118.675 0.948 RESID 14 (F): HA 4.936 4.936 4.888 0.048 RESID 14 (F): C 175.496 175.496 174.916 0.580 RESID 14 (F): CA 56.147 56.147 55.572 0.575 RESID 14 (F): CB 41.544 41.544 41.723 -0.179 RESID 14 (F): H 8.450 8.450 8.099 0.351 RESID 15 (E): N 122.147 122.147 121.794 0.353 RESID 15 (E): HA 4.635 4.635 4.706 -0.071 RESID 15 (E): C 176.990 176.990 177.595 -0.605 RESID 15 (E): CA 55.780 55.780 54.956 0.824 RESID 15 (E): CB 31.109 31.109 32.262 -1.153 RESID 15 (E): H 8.956 8.956 9.041 -0.085 RESID 16 (S): N 119.943 119.943 119.964 -0.021 RESID 16 (S): HA 4.598 4.598 4.280 0.318 RESID 16 (S): C 174.385 174.385 174.051 0.334 RESID 16 (S): CA 59.799 59.799 59.907 -0.108 RESID 16 (S): CB 64.517 64.517 63.248 1.269 RESID 16 (S): H 8.943 8.943 8.716 0.227 RESID 17 (H): N 119.124 119.124 117.537 1.587 RESID 17 (H): HA 4.700 4.700 4.766 -0.066 RESID 17 (H): C 174.567 174.567 173.119 1.448 RESID 17 (H): CA 56.751 56.751 54.688 2.063 RESID 17 (H): CB 29.896 29.896 30.181 -0.285 RESID 17 (H): H 8.649 8.649 8.295 0.354 RESID 18 (V): N 121.960 121.960 123.544 -1.584 RESID 18 (V): HA 4.157 4.157 4.332 -0.175 RESID 18 (V): C 175.140 175.140 175.142 -0.002 RESID 18 (V): CA 61.928 61.928 61.526 0.402 RESID 18 (V): CB 33.700 33.700 33.080 0.620 RESID 18 (V): H 7.876 7.876 8.282 -0.406 RESID 19 (A): N 132.226 132.226 129.199 3.027 RESID 19 (A): HA 4.515 4.515 4.922 -0.407 RESID 19 (A): C 178.060 178.060 177.512 0.548 RESID 19 (A): CA 51.500 51.500 50.417 1.083 RESID 19 (A): CB 18.884 18.884 20.657 -1.773 RESID 19 (A): H 8.843 8.843 8.468 0.375 RESID 20 (R): N 125.791 125.791 123.927 1.864 RESID 20 (R): HA 2.837 2.837 3.033 -0.196 RESID 20 (R): C 178.459 178.459 176.947 1.512 RESID 20 (R): CA 58.639 58.639 58.272 0.367 RESID 20 (R): CB 28.925 28.925 29.334 -0.409 RESID 20 (R): H 8.196 8.196 8.447 -0.251 RESID 21 (A): N 117.396 117.396 119.000 -1.604 RESID 21 (A): HA 4.082 4.082 4.148 -0.066 RESID 21 (A): C 177.745 177.745 177.441 0.304 RESID 21 (A): CA 53.809 53.809 53.714 0.095 RESID 21 (A): CB 18.884 18.884 18.871 0.013 RESID 21 (A): H 8.309 8.309 8.088 0.221 RESID 22 (N): N 113.201 113.201 114.620 -1.419 RESID 22 (N): HA 4.974 4.974 4.700 0.274 RESID 22 (N): C 174.999 174.999 174.248 0.751 RESID 22 (N): CA 52.590 52.590 52.673 -0.083 RESID 22 (N): CB 39.900 39.900 39.199 0.701 RESID 22 (N): H 7.796 7.796 7.999 -0.203 RESID 23 (V): N 117.829 117.829 112.980 4.849 RESID 23 (V): HA 4.488 4.488 4.870 -0.382 RESID 23 (V): C 174.393 174.393 174.855 -0.462 RESID 23 (V): CA 62.250 62.250 60.390 1.860 RESID 23 (V): CB 33.700 33.700 35.130 -1.430 RESID 23 (V): H 7.477 7.477 6.927 0.550 RESID 24 (K): N 123.962 123.962 122.879 1.083 RESID 24 (K): HA 4.480 4.480 4.404 0.076 RESID 24 (K): C 175.090 175.090 176.490 -1.400 RESID 24 (K): CA 56.104 56.104 56.633 -0.529 RESID 24 (K): CB 35.396 35.396 33.590 1.806 RESID 24 (K): H 9.276 9.276 8.608 0.668 RESID 25 (H): N 115.921 115.921 119.582 -3.661 RESID 25 (H): HA 4.703 4.703 4.770 -0.067 RESID 25 (H): C 173.364 173.364 172.705 0.659 RESID 25 (H): CA 55.781 55.781 55.690 0.091 RESID 25 (H): CB 32.161 32.161 32.237 -0.076 RESID 25 (H): H 7.964 7.964 7.603 0.361 RESID 26 (L): N 122.215 122.215 126.020 -3.805 RESID 26 (L): HA 4.968 4.968 4.941 0.027 RESID 26 (L): C 175.720 175.720 174.727 0.993 RESID 26 (L): CA 55.457 55.457 53.334 2.123 RESID 26 (L): CB 45.594 45.594 45.522 0.072 RESID 26 (L): H 8.076 8.076 8.427 -0.351 RESID 27 (K): N 122.738 122.738 123.508 -0.770 RESID 27 (K): HA 4.769 4.769 4.683 0.086 RESID 27 (K): C 173.953 173.953 174.767 -0.814 RESID 27 (K): CA 55.130 55.130 53.881 1.249 RESID 27 (K): CB 36.300 36.300 35.991 0.309 RESID 27 (K): H 9.113 9.113 8.935 0.178 RESID 28 (I): N 122.212 122.212 122.791 -0.579 RESID 28 (I): HA 4.776 4.776 4.634 0.142 RESID 28 (I): C 175.895 175.895 176.075 -0.180 RESID 28 (I): CA 60.200 60.200 60.883 -0.682 RESID 28 (I): CB 39.200 39.200 38.525 0.675 RESID 28 (I): H 8.535 8.535 8.569 -0.034 RESID 29 (L): N 128.977 128.977 131.447 -2.470 RESID 29 (L): HA 4.715 4.715 4.576 0.139 RESID 29 (L): C 175.438 175.438 175.603 -0.165 RESID 29 (L): CA 54.100 54.100 53.383 0.717 RESID 29 (L): CB 44.132 44.132 39.659 4.473 RESID 29 (L): H 9.137 9.137 8.919 0.218 RESID 30 (N): N 124.331 124.331 120.179 4.152 RESID 30 (N): HA 5.145 5.145 4.872 0.273 RESID 30 (N): C 174.335 174.335 175.215 -0.880 RESID 30 (N): CA 52.413 52.413 51.322 1.091 RESID 30 (N): CB 39.600 39.600 37.827 1.773 RESID 30 (N): H 8.824 8.824 8.203 0.621 RESID 31 (T): N 118.685 118.685 113.983 4.702 RESID 31 (T): HA 4.796 4.796 4.733 0.063 RESID 31 (T): CA 59.600 59.600 59.802 -0.202 RESID 31 (T): CB 70.459 70.459 68.986 1.473 RESID 31 (T): H 8.456 8.456 7.964 0.492 RESID 32 (P): HA 4.290 4.290 4.362 -0.072 RESID 32 (P): C 177.197 177.197 177.012 0.185 RESID 32 (P): CA 64.841 64.841 64.855 -0.013 RESID 32 (P): CB 32.170 32.170 31.790 0.380 RESID 33 (N): N 112.484 112.484 114.663 -2.179 RESID 33 (N): HA 4.482 4.482 4.753 -0.271 RESID 33 (N): C 174.526 174.526 174.964 -0.438 RESID 33 (N): CA 54.945 54.945 53.615 1.330 RESID 33 (N): CB 38.632 38.632 38.533 0.099 RESID 33 (N): H 8.470 8.470 8.535 -0.065 RESID 34 (C): N 116.720 116.720 117.414 -0.694 RESID 34 (C): HA 4.927 4.927 4.614 0.313 RESID 34 (C): C 173.762 173.762 172.979 0.783 RESID 34 (C): CA 54.810 54.810 58.283 -3.473 RESID 34 (C): CB 44.100 44.100 29.707 14.393 RESID 34 (C): H 7.663 7.663 7.504 0.159 RESID 35 (A): N 125.254 125.254 121.307 3.947 RESID 35 (A): HA 4.297 4.297 4.516 -0.219 RESID 35 (A): C 176.882 176.882 174.277 2.605 RESID 35 (A): CA 52.413 52.413 51.508 0.905 RESID 35 (A): CB 18.968 18.968 20.622 -1.653 RESID 35 (A): H 8.449 8.449 8.386 0.063 RESID 36 (L): N 122.078 122.078 121.009 1.069 RESID 36 (L): HA 4.401 4.401 5.399 -0.998 RESID 36 (L): C 176.442 176.442 175.987 0.455 RESID 36 (L): CA 56.751 56.751 53.761 2.990 RESID 36 (L): CB 42.465 42.465 43.280 -0.815 RESID 36 (L): H 8.073 8.073 8.371 -0.298 RESID 37 (Q): N 121.790 121.790 125.154 -3.364 RESID 37 (Q): HA 4.748 4.748 4.724 0.024 RESID 37 (Q): C 173.804 173.804 174.954 -1.150 RESID 37 (Q): CA 54.400 54.400 54.252 0.148 RESID 37 (Q): CB 32.463 32.463 32.877 -0.414 RESID 37 (Q): H 8.397 8.397 8.905 -0.508 RESID 38 (I): N 123.702 123.702 123.521 0.181 RESID 38 (I): HA 4.745 4.745 4.625 0.120 RESID 38 (I): C 174.808 174.808 175.161 -0.353 RESID 38 (I): CA 60.950 60.950 60.810 0.140 RESID 38 (I): CB 39.600 39.600 38.409 1.191 RESID 38 (I): H 9.213 9.213 8.564 0.649 RESID 39 (V): N 125.930 125.930 129.027 -3.097 RESID 39 (V): HA 5.016 5.016 4.864 0.152 RESID 39 (V): C 174.741 174.741 174.049 0.692 RESID 39 (V): CA 60.950 60.950 60.776 0.174 RESID 39 (V): CB 34.426 34.426 34.055 0.371 RESID 39 (V): H 9.056 9.056 8.281 0.775 RESID 40 (A): N 127.551 127.551 129.830 -2.279 RESID 40 (A): HA 5.332 5.332 5.285 0.047 RESID 40 (A): C 175.948 175.948 175.250 0.698 RESID 40 (A): CA 50.280 50.280 50.024 0.256 RESID 40 (A): CB 24.063 24.063 23.502 0.561 RESID 40 (A): H 9.335 9.335 9.454 -0.119 RESID 41 (R): N 118.658 118.658 120.196 -1.538 RESID 41 (R): HA 5.219 5.219 5.450 -0.231 RESID 41 (R): C 176.310 176.310 175.971 0.339 RESID 41 (R): CA 54.100 54.100 52.932 1.168 RESID 41 (R): CB 32.428 32.428 32.183 0.245 RESID 41 (R): H 8.511 8.511 9.026 -0.515 RESID 42 (L): N 125.307 125.307 124.992 0.315 RESID 42 (L): HA 4.926 4.926 4.716 0.210 RESID 42 (L): C 178.475 178.475 178.387 0.088 RESID 42 (L): CA 54.329 54.329 55.555 -1.226 RESID 42 (L): CB 41.497 41.497 42.000 -0.503 RESID 42 (L): H 9.038 9.038 8.949 0.089 RESID 43 (K): N 120.597 120.597 122.426 -1.829 RESID 43 (K): HA 3.833 3.833 3.954 -0.121 RESID 43 (K): C 178.342 178.342 178.818 -0.476 RESID 43 (K): CA 59.340 59.340 60.204 -0.864 RESID 43 (K): CB 33.445 33.445 32.512 0.933 RESID 43 (K): H 8.480 8.480 8.764 -0.284 RESID 44 (N): N 114.812 114.812 116.341 -1.529 RESID 44 (N): HA 4.476 4.476 4.517 -0.041 RESID 44 (N): C 176.032 176.032 176.554 -0.522 RESID 44 (N): CA 55.780 55.780 55.445 0.335 RESID 44 (N): CB 37.507 37.507 37.939 -0.432 RESID 44 (N): H 8.725 8.725 8.504 0.221 RESID 45 (N): N 115.093 115.093 117.861 -2.768 RESID 45 (N): HA 4.738 4.738 4.593 0.145 RESID 45 (N): C 175.513 175.513 175.061 0.452 RESID 45 (N): CA 52.769 52.769 52.883 -0.114 RESID 45 (N): CB 39.211 39.211 38.976 0.235 RESID 45 (N): H 7.519 7.519 8.031 -0.512 RESID 46 (N): N 116.121 116.121 116.735 -0.614 RESID 46 (N): HA 4.669 4.669 4.472 0.197 RESID 46 (N): C 174.816 174.816 173.375 1.441 RESID 46 (N): CA 54.800 54.800 54.370 0.430 RESID 46 (N): CB 39.279 39.279 37.332 1.947 RESID 46 (N): H 8.033 8.033 8.396 -0.363 RESID 47 (R): N 119.917 119.917 118.548 1.369 RESID 47 (R): HA 4.253 4.253 4.654 -0.401 RESID 47 (R): C 175.845 175.845 174.055 1.790 RESID 47 (R): CA 57.084 57.084 53.748 3.336 RESID 47 (R): CB 31.785 31.785 32.969 -1.184 RESID 47 (R): H 7.981 7.981 7.971 0.010 RESID 48 (Q): N 123.497 123.497 123.460 0.037 RESID 48 (Q): HA 5.242 5.242 5.291 -0.049 RESID 48 (Q): C 175.629 175.629 174.973 0.656 RESID 48 (Q): CA 55.780 55.780 55.554 0.225 RESID 48 (Q): CB 31.190 31.190 30.395 0.795 RESID 48 (Q): H 8.737 8.737 8.622 0.115 RESID 49 (V): N 119.819 119.819 124.897 -5.078 RESID 49 (V): HA 4.773 4.773 4.591 0.182 RESID 49 (V): C 174.235 174.235 173.592 0.643 RESID 49 (V): CA 59.266 59.266 60.607 -1.341 RESID 49 (V): CB 36.000 36.000 35.939 0.061 RESID 49 (V): H 9.150 9.150 9.078 0.072 RESID 50 (C): N 120.721 120.721 125.337 -4.616 RESID 50 (C): HA 5.653 5.653 5.584 0.069 RESID 50 (C): C 174.078 174.078 174.937 -0.859 RESID 50 (C): CA 56.428 56.428 57.689 -1.261 RESID 50 (C): CB 45.270 45.270 27.758 17.512 RESID 50 (C): H 8.854 8.854 8.717 0.137 RESID 51 (I): N 124.038 124.038 123.800 0.238 RESID 51 (I): HA 4.510 4.510 4.376 0.134 RESID 51 (I): C 174.775 174.775 174.541 0.234 RESID 51 (I): CA 59.300 59.300 60.678 -1.378 RESID 51 (I): CB 39.603 39.603 39.830 -0.227 RESID 51 (I): H 8.934 8.934 9.109 -0.175 RESID 52 (D): N 127.393 127.393 126.406 0.987 RESID 52 (D): HA 3.745 3.745 3.986 -0.241 RESID 52 (D): CA 51.890 51.890 51.824 0.066 RESID 52 (D): CB 43.162 43.162 42.578 0.584 RESID 52 (D): H 8.098 8.098 8.081 0.017 RESID 53 (P): HA 4.085 4.085 4.165 -0.080 RESID 53 (P): C 176.500 176.500 176.295 0.205 RESID 53 (P): CA 64.510 64.510 63.670 0.840 RESID 53 (P): CB 32.272 32.272 31.548 0.724 RESID 54 (K): N 116.899 116.899 117.099 -0.200 RESID 54 (K): HA 4.205 4.205 4.322 -0.117 RESID 54 (K): C 176.791 176.791 177.203 -0.412 RESID 54 (K): CA 55.700 55.700 55.987 -0.287 RESID 54 (K): CB 30.800 30.800 32.401 -1.601 RESID 54 (K): H 8.129 8.129 8.329 -0.200 RESID 55 (C): N 119.988 119.988 117.696 2.292 RESID 55 (C): HA 4.397 4.397 4.359 0.038 RESID 55 (C): CA 57.075 57.075 57.535 -0.460 RESID 55 (C): CB 41.544 41.544 28.709 12.835 RESID 55 (C): H 7.989 7.989 7.313 0.676 RESID 56 (K): HA 4.127 4.127 4.197 -0.070 RESID 56 (K): C 178.326 178.326 178.667 -0.341 RESID 56 (K): CA 60.600 60.600 58.638 1.962 RESID 56 (K): CB 32.800 32.800 33.146 -0.346 RESID 57 (W): N 114.860 114.860 118.222 -3.362 RESID 57 (W): HA 4.905 4.905 4.630 0.275 RESID 57 (W): C 177.803 177.803 177.407 0.396 RESID 57 (W): CA 56.240 56.240 58.230 -1.990 RESID 57 (W): CB 28.925 28.925 28.130 0.795 RESID 57 (W): H 7.274 7.274 8.005 -0.731 RESID 58 (C): N 121.960 121.960 117.038 4.922 RESID 58 (C): HA 3.917 3.917 4.275 -0.358 RESID 58 (C): C 175.480 175.480 177.167 -1.687 RESID 58 (C): CA 64.835 64.835 60.210 4.625 RESID 58 (C): CB 36.367 36.367 26.062 10.305 RESID 58 (C): H 7.780 7.780 7.500 0.280 RESID 59 (Q): N 119.203 119.203 119.977 -0.774 RESID 59 (Q): HA 3.947 3.947 3.911 0.036 RESID 59 (Q): C 178.152 178.152 178.647 -0.495 RESID 59 (Q): CA 59.663 59.663 58.888 0.775 RESID 59 (Q): CB 27.972 27.972 27.612 0.360 RESID 59 (Q): H 8.073 8.073 7.891 0.182 RESID 60 (E): N 118.831 118.831 119.064 -0.233 RESID 60 (E): HA 4.121 4.121 4.136 -0.015 RESID 60 (E): C 178.367 178.367 178.962 -0.595 RESID 60 (E): CA 59.340 59.340 58.940 0.400 RESID 60 (E): CB 29.896 29.896 29.279 0.617 RESID 60 (E): H 8.085 8.085 7.988 0.097 RESID 61 (Y): N 118.802 118.802 121.367 -2.565 RESID 61 (Y): HA 4.330 4.330 4.247 0.083 RESID 61 (Y): C 177.629 177.629 177.402 0.227 RESID 61 (Y): CA 61.281 61.281 61.283 -0.002 RESID 61 (Y): CB 38.956 38.956 38.336 0.620 RESID 61 (Y): H 7.666 7.666 7.638 0.028 RESID 62 (L): N 119.351 119.351 119.287 0.064 RESID 62 (L): HA 3.867 3.867 3.266 0.601 RESID 62 (L): C 178.724 178.724 179.313 -0.589 RESID 62 (L): CA 57.619 57.619 57.565 0.054 RESID 62 (L): CB 42.190 42.190 41.450 0.739 RESID 62 (L): H 8.275 8.275 8.597 -0.322 RESID 63 (E): N 118.049 118.049 117.292 0.757 RESID 63 (E): HA 3.997 3.997 4.092 -0.095 RESID 63 (E): C 178.649 178.649 178.179 0.470 RESID 63 (E): CA 59.143 59.143 58.400 0.743 RESID 63 (E): CB 29.896 29.896 29.478 0.418 RESID 63 (E): H 8.066 8.066 7.874 0.192 RESID 64 (K): N 117.297 117.297 118.228 -0.931 RESID 64 (K): HA 4.228 4.228 4.231 -0.003 RESID 64 (K): C 178.085 178.085 178.871 -0.786 RESID 64 (K): CA 57.820 57.820 58.167 -0.347 RESID 64 (K): CB 32.808 32.808 32.568 0.240 RESID 64 (K): H 7.572 7.572 7.518 0.054 RESID 65 (A): N 121.570 121.570 122.795 -1.225 RESID 65 (A): HA 4.174 4.174 4.440 -0.266 RESID 65 (A): C 178.707 178.707 179.377 -0.670 RESID 65 (A): CA 53.800 53.800 54.453 -0.653 RESID 65 (A): CB 19.534 19.534 18.253 1.281 RESID 65 (A): H 7.964 7.964 8.192 -0.228 RESID 66 (L): N 117.399 117.399 117.376 0.023 RESID 66 (L): HA 4.325 4.325 3.967 0.358 RESID 66 (L): C 177.264 177.264 177.795 -0.531 RESID 66 (L): CA 55.457 55.457 56.641 -1.184 RESID 66 (L): CB 42.500 42.500 41.552 0.948 RESID 66 (L): H 7.888 7.888 8.148 -0.260 RESID 67 (N): N 118.846 118.846 115.412 3.434 RESID 67 (N): HA 4.770 4.770 4.809 -0.039 RESID 67 (N): C 174.094 174.094 173.960 0.134 RESID 67 (N): CA 53.434 53.434 52.587 0.848 RESID 67 (N): CB 39.279 39.279 39.317 -0.038 RESID 67 (N): H 7.959 7.959 7.609 0.350 N HA C CA CB H RESID 1 (K): 4.093 -0.011 ----- -0.251 -0.387 -0.053 RESID 2 (P): ----- -0.007 1.025 0.134 0.284 ----- RESID 3 (V): 3.118 -0.064 1.089 -0.123 1.929 0.720 RESID 4 (S): -0.831 -0.200 1.156 0.660 0.171 0.237 RESID 5 (L): 0.966 0.034 0.036 -0.503 0.693 0.430 RESID 6 (S): 1.195 0.309 -0.232 -1.370 2.369 -0.613 RESID 7 (Y): 3.330 0.353 -0.676 -2.047 0.444 -0.202 RESID 8 (R): 7.427 -0.017 2.222 2.184 -1.675 1.274 RESID 9 (C): 1.106 0.291 ----- -4.468 13.758 -0.160 RESID 10 (P): ----- -0.140 1.103 0.611 0.273 ----- RESID 11 (C): 1.256 -0.153 ----- -3.745 9.589 0.373 RESID 12 (R): ----- -0.069 0.433 0.205 0.687 ----- RESID 13 (F): -2.063 0.405 -0.261 -0.869 -0.197 -0.146 RESID 14 (F): 0.948 0.048 0.580 0.575 -0.179 0.351 RESID 15 (E): 0.353 -0.071 -0.605 0.824 -1.153 -0.085 RESID 16 (S): -0.021 0.318 0.334 -0.108 1.269 0.227 RESID 17 (H): 1.587 -0.066 1.448 2.063 -0.285 0.354 RESID 18 (V): -1.584 -0.175 -0.002 0.402 0.620 -0.406 RESID 19 (A): 3.027 -0.407 0.548 1.083 -1.773 0.375 RESID 20 (R): 1.864 -0.196 1.512 0.367 -0.409 -0.251 RESID 21 (A): -1.604 -0.066 0.304 0.095 0.013 0.221 RESID 22 (N): -1.419 0.274 0.751 -0.083 0.701 -0.203 RESID 23 (V): 4.849 -0.382 -0.462 1.860 -1.430 0.550 RESID 24 (K): 1.083 0.076 -1.400 -0.529 1.806 0.668 RESID 25 (H): -3.661 -0.067 0.659 0.091 -0.076 0.361 RESID 26 (L): -3.805 0.027 0.993 2.123 0.072 -0.351 RESID 27 (K): -0.770 0.086 -0.814 1.249 0.309 0.178 RESID 28 (I): -0.579 0.142 -0.180 -0.682 0.675 -0.034 RESID 29 (L): -2.470 0.139 -0.165 0.717 4.473 0.218 RESID 30 (N): 4.152 0.273 -0.880 1.091 1.773 0.621 RESID 31 (T): 4.702 0.063 ----- -0.202 1.473 0.492 RESID 32 (P): ----- -0.072 0.185 -0.013 0.380 ----- RESID 33 (N): -2.179 -0.271 -0.438 1.330 0.099 -0.065 RESID 34 (C): -0.694 0.313 0.783 -3.473 14.393 0.159 RESID 35 (A): 3.947 -0.219 2.605 0.905 -1.653 0.063 RESID 36 (L): 1.069 -0.998 0.455 2.990 -0.815 -0.298 RESID 37 (Q): -3.364 0.024 -1.150 0.148 -0.414 -0.508 RESID 38 (I): 0.181 0.120 -0.353 0.140 1.191 0.649 RESID 39 (V): -3.097 0.152 0.692 0.174 0.371 0.775 RESID 40 (A): -2.279 0.047 0.698 0.256 0.561 -0.119 RESID 41 (R): -1.538 -0.231 0.339 1.168 0.245 -0.515 RESID 42 (L): 0.315 0.210 0.088 -1.226 -0.503 0.089 RESID 43 (K): -1.829 -0.121 -0.476 -0.864 0.933 -0.284 RESID 44 (N): -1.529 -0.041 -0.522 0.335 -0.432 0.221 RESID 45 (N): -2.768 0.145 0.452 -0.114 0.235 -0.512 RESID 46 (N): -0.614 0.197 1.441 0.430 1.947 -0.363 RESID 47 (R): 1.369 -0.401 1.790 3.336 -1.184 0.010 RESID 48 (Q): 0.037 -0.049 0.656 0.225 0.795 0.115 RESID 49 (V): -5.078 0.182 0.643 -1.341 0.061 0.072 RESID 50 (C): -4.616 0.069 -0.859 -1.261 17.512 0.137 RESID 51 (I): 0.238 0.134 0.234 -1.378 -0.227 -0.175 RESID 52 (D): 0.987 -0.241 ----- 0.066 0.584 0.017 RESID 53 (P): ----- -0.080 0.205 0.840 0.724 ----- RESID 54 (K): -0.200 -0.117 -0.412 -0.287 -1.601 -0.200 RESID 55 (C): 2.292 0.038 ----- -0.460 12.835 0.676 RESID 56 (K): ----- -0.070 -0.341 1.962 -0.346 ----- RESID 57 (W): -3.362 0.275 0.396 -1.990 0.795 -0.731 RESID 58 (C): 4.922 -0.358 -1.687 4.625 10.305 0.280 RESID 59 (Q): -0.774 0.036 -0.495 0.775 0.360 0.182 RESID 60 (E): -0.233 -0.015 -0.595 0.400 0.617 0.097 RESID 61 (Y): -2.565 0.083 0.227 -0.002 0.620 0.028 RESID 62 (L): 0.064 0.601 -0.589 0.054 0.739 -0.322 RESID 63 (E): 0.757 -0.095 0.470 0.743 0.418 0.192 RESID 64 (K): -0.931 -0.003 -0.786 -0.347 0.240 0.054 RESID 65 (A): -1.225 -0.266 -0.670 -0.653 1.281 -0.228 RESID 66 (L): 0.023 0.358 -0.531 -1.184 0.948 -0.260 RESID 67 (N): 3.434 -0.039 0.134 0.848 -0.038 0.350 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 61 Average Difference: -0.115 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 68 Average Difference: 0.008 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 62 Average Difference: -0.214 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.465 ppm Count: 68 Average Difference: -0.146 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 4.099 ppm Count: 68 Average Difference: -1.413 +/- 3.876 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 61 Average Difference: -0.078 +/- 0.385 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.813 -0.312 RESID 0 (M): C 176.102 176.102 174.429 1.673 RESID 0 (M): CA 55.781 55.781 54.998 0.783 RESID 0 (M): CB 33.455 33.455 34.910 -1.455 RESID 1 (K): N 124.708 124.708 122.590 2.118 RESID 1 (K): HA 4.638 4.638 4.729 -0.091 RESID 1 (K): CA 54.486 54.486 54.614 -0.128 RESID 1 (K): CB 32.808 32.808 32.895 -0.087 RESID 1 (K): H 8.503 8.503 8.415 0.088 RESID 2 (P): HA 4.484 4.484 4.491 -0.007 RESID 2 (P): C 177.031 177.031 175.589 1.442 RESID 2 (P): CA 63.200 63.200 62.974 0.226 RESID 2 (P): CB 32.161 32.161 31.502 0.659 RESID 3 (V): N 120.641 120.641 115.740 4.901 RESID 3 (V): HA 4.119 4.119 4.410 -0.291 RESID 3 (V): C 176.393 176.393 174.838 1.555 RESID 3 (V): CA 62.495 62.495 60.985 1.510 RESID 3 (V): CB 33.100 33.100 34.050 -0.950 RESID 3 (V): H 8.290 8.290 7.479 0.811 RESID 4 (S): N 119.097 119.097 118.265 0.832 RESID 4 (S): HA 4.470 4.470 4.694 -0.224 RESID 4 (S): C 174.617 174.617 173.984 0.633 RESID 4 (S): CA 58.369 58.369 58.352 0.017 RESID 4 (S): CB 64.187 64.187 63.685 0.502 RESID 4 (S): H 8.349 8.349 8.389 -0.040 RESID 5 (L): N 124.723 124.723 124.857 -0.134 RESID 5 (L): HA 4.380 4.380 4.605 -0.225 RESID 5 (L): C 177.355 177.355 177.004 0.351 RESID 5 (L): CA 55.388 55.388 54.866 0.522 RESID 5 (L): CB 42.515 42.515 42.748 -0.233 RESID 5 (L): H 8.339 8.339 8.104 0.235 RESID 6 (S): N 115.926 115.926 115.525 0.401 RESID 6 (S): HA 4.414 4.414 4.327 0.087 RESID 6 (S): C 174.235 174.235 173.524 0.711 RESID 6 (S): CA 58.369 58.369 59.093 -0.724 RESID 6 (S): CB 64.187 64.187 62.918 1.269 RESID 6 (S): H 8.199 8.199 8.625 -0.426 RESID 7 (Y): N 122.124 122.124 121.158 0.966 RESID 7 (Y): HA 4.576 4.576 4.754 -0.178 RESID 7 (Y): C 175.530 175.530 175.839 -0.309 RESID 7 (Y): CA 58.008 58.008 57.625 0.383 RESID 7 (Y): CB 38.969 38.969 38.845 0.124 RESID 7 (Y): H 8.049 8.049 8.019 0.030 RESID 8 (R): N 121.947 121.947 117.556 4.391 RESID 8 (R): HA 4.326 4.326 3.704 0.622 RESID 8 (R): C 175.845 175.845 174.728 1.117 RESID 8 (R): CA 56.104 56.104 58.723 -2.619 RESID 8 (R): CB 31.100 31.100 28.739 2.361 RESID 8 (R): H 8.177 8.177 7.795 0.382 RESID 9 (C): N 120.943 120.943 119.187 1.756 RESID 9 (C): HA 4.954 4.954 4.818 0.136 RESID 9 (C): CA 53.127 53.127 56.272 -3.145 RESID 9 (C): CB 40.218 40.218 28.865 11.353 RESID 9 (C): H 8.173 8.173 8.065 0.108 RESID 10 (P): HA 4.352 4.352 4.533 -0.181 RESID 10 (P): C 177.347 177.347 176.257 1.090 RESID 10 (P): CA 64.859 64.859 64.671 0.188 RESID 10 (P): CB 32.508 32.508 32.128 0.380 RESID 11 (C): N 114.096 114.096 113.071 1.025 RESID 11 (C): HA 4.725 4.725 5.027 -0.302 RESID 11 (C): CA 53.429 53.429 56.854 -3.425 RESID 11 (C): CB 39.279 39.279 31.682 7.597 RESID 11 (C): H 8.232 8.232 7.881 0.351 RESID 12 (R): HA 4.069 4.069 4.114 -0.045 RESID 12 (R): C 175.106 175.106 175.368 -0.262 RESID 12 (R): CA 57.000 57.000 56.464 0.536 RESID 12 (R): CB 31.500 31.500 30.381 1.119 RESID 13 (F): N 116.259 116.259 119.312 -3.053 RESID 13 (F): HA 4.630 4.630 4.256 0.374 RESID 13 (F): C 174.227 174.227 173.981 0.246 RESID 13 (F): CA 55.971 55.971 56.746 -0.775 RESID 13 (F): CB 41.059 41.059 40.862 0.197 RESID 13 (F): H 7.572 7.572 7.480 0.092 RESID 14 (F): N 119.623 119.623 118.358 1.265 RESID 14 (F): HA 4.936 4.936 5.045 -0.109 RESID 14 (F): C 175.496 175.496 175.894 -0.398 RESID 14 (F): CA 56.147 56.147 55.337 0.810 RESID 14 (F): CB 41.544 41.544 41.449 0.095 RESID 14 (F): H 8.450 8.450 8.396 0.054 RESID 15 (E): N 122.147 122.147 122.527 -0.380 RESID 15 (E): HA 4.635 4.635 4.862 -0.227 RESID 15 (E): C 176.990 176.990 175.831 1.159 RESID 15 (E): CA 55.780 55.780 54.806 0.974 RESID 15 (E): CB 31.109 31.109 31.944 -0.835 RESID 15 (E): H 8.956 8.956 9.141 -0.185 RESID 16 (S): N 119.943 119.943 119.699 0.244 RESID 16 (S): HA 4.598 4.598 4.656 -0.058 RESID 16 (S): C 174.385 174.385 173.979 0.406 RESID 16 (S): CA 59.799 59.799 57.832 1.967 RESID 16 (S): CB 64.517 64.517 64.511 0.006 RESID 16 (S): H 8.943 8.943 8.869 0.074 RESID 17 (H): N 119.124 119.124 115.244 3.880 RESID 17 (H): HA 4.700 4.700 4.401 0.299 RESID 17 (H): C 174.567 174.567 173.789 0.778 RESID 17 (H): CA 56.751 56.751 56.894 -0.143 RESID 17 (H): CB 29.896 29.896 28.268 1.628 RESID 17 (H): H 8.649 8.649 8.389 0.260 RESID 18 (V): N 121.960 121.960 120.465 1.495 RESID 18 (V): HA 4.157 4.157 4.185 -0.028 RESID 18 (V): C 175.140 175.140 174.870 0.270 RESID 18 (V): CA 61.928 61.928 62.214 -0.285 RESID 18 (V): CB 33.700 33.700 32.238 1.462 RESID 18 (V): H 7.876 7.876 7.897 -0.021 RESID 19 (A): N 132.226 132.226 129.584 2.642 RESID 19 (A): HA 4.515 4.515 4.709 -0.194 RESID 19 (A): C 178.060 178.060 177.388 0.672 RESID 19 (A): CA 51.500 51.500 50.584 0.916 RESID 19 (A): CB 18.884 18.884 20.288 -1.404 RESID 19 (A): H 8.843 8.843 8.749 0.094 RESID 20 (R): N 125.791 125.791 124.167 1.624 RESID 20 (R): HA 2.837 2.837 3.220 -0.383 RESID 20 (R): C 178.459 178.459 177.292 1.167 RESID 20 (R): CA 58.639 58.639 58.371 0.268 RESID 20 (R): CB 28.925 28.925 29.464 -0.539 RESID 20 (R): H 8.196 8.196 8.598 -0.402 RESID 21 (A): N 117.396 117.396 119.413 -2.017 RESID 21 (A): HA 4.082 4.082 4.166 -0.084 RESID 21 (A): C 177.745 177.745 177.223 0.522 RESID 21 (A): CA 53.809 53.809 53.526 0.283 RESID 21 (A): CB 18.884 18.884 18.783 0.101 RESID 21 (A): H 8.309 8.309 8.139 0.170 RESID 22 (N): N 113.201 113.201 114.257 -1.056 RESID 22 (N): HA 4.974 4.974 4.767 0.207 RESID 22 (N): C 174.999 174.999 174.063 0.936 RESID 22 (N): CA 52.590 52.590 52.544 0.046 RESID 22 (N): CB 39.900 39.900 39.428 0.472 RESID 22 (N): H 7.796 7.796 8.136 -0.340 RESID 23 (V): N 117.829 117.829 115.060 2.769 RESID 23 (V): HA 4.488 4.488 4.954 -0.466 RESID 23 (V): C 174.393 174.393 175.373 -0.980 RESID 23 (V): CA 62.250 62.250 60.501 1.749 RESID 23 (V): CB 33.700 33.700 33.671 0.029 RESID 23 (V): H 7.477 7.477 7.021 0.456 RESID 24 (K): N 123.962 123.962 122.923 1.039 RESID 24 (K): HA 4.480 4.480 4.499 -0.019 RESID 24 (K): C 175.090 175.090 176.744 -1.654 RESID 24 (K): CA 56.104 56.104 55.888 0.216 RESID 24 (K): CB 35.396 35.396 33.160 2.236 RESID 24 (K): H 9.276 9.276 8.804 0.472 RESID 25 (H): N 115.921 115.921 118.193 -2.272 RESID 25 (H): HA 4.703 4.703 4.690 0.013 RESID 25 (H): C 173.364 173.364 172.355 1.009 RESID 25 (H): CA 55.781 55.781 55.803 -0.022 RESID 25 (H): CB 32.161 32.161 32.707 -0.546 RESID 25 (H): H 7.964 7.964 7.609 0.355 RESID 26 (L): N 122.215 122.215 125.481 -3.266 RESID 26 (L): HA 4.968 4.968 5.093 -0.125 RESID 26 (L): C 175.720 175.720 174.679 1.041 RESID 26 (L): CA 55.457 55.457 53.370 2.087 RESID 26 (L): CB 45.594 45.594 45.813 -0.219 RESID 26 (L): H 8.076 8.076 8.338 -0.262 RESID 27 (K): N 122.738 122.738 123.788 -1.050 RESID 27 (K): HA 4.769 4.769 4.714 0.055 RESID 27 (K): C 173.953 173.953 174.389 -0.436 RESID 27 (K): CA 55.130 55.130 54.174 0.956 RESID 27 (K): CB 36.300 36.300 35.855 0.445 RESID 27 (K): H 9.113 9.113 9.040 0.073 RESID 28 (I): N 122.212 122.212 124.086 -1.874 RESID 28 (I): HA 4.776 4.776 4.653 0.123 RESID 28 (I): C 175.895 175.895 174.884 1.011 RESID 28 (I): CA 60.200 60.200 59.900 0.300 RESID 28 (I): CB 39.200 39.200 39.263 -0.063 RESID 28 (I): H 8.535 8.535 8.656 -0.121 RESID 29 (L): N 128.977 128.977 131.882 -2.905 RESID 29 (L): HA 4.715 4.715 4.703 0.012 RESID 29 (L): C 175.438 175.438 175.418 0.020 RESID 29 (L): CA 54.100 54.100 53.475 0.625 RESID 29 (L): CB 44.132 44.132 40.361 3.772 RESID 29 (L): H 9.137 9.137 8.608 0.529 RESID 30 (N): N 124.331 124.331 120.537 3.794 RESID 30 (N): HA 5.145 5.145 4.842 0.303 RESID 30 (N): C 174.335 174.335 175.241 -0.906 RESID 30 (N): CA 52.413 52.413 51.142 1.271 RESID 30 (N): CB 39.600 39.600 37.870 1.730 RESID 30 (N): H 8.824 8.824 8.253 0.571 RESID 31 (T): N 118.685 118.685 113.674 5.011 RESID 31 (T): HA 4.796 4.796 4.398 0.398 RESID 31 (T): CA 59.600 59.600 60.883 -1.283 RESID 31 (T): CB 70.459 70.459 68.409 2.050 RESID 31 (T): H 8.456 8.456 7.475 0.981 RESID 32 (P): HA 4.290 4.290 4.335 -0.045 RESID 32 (P): C 177.197 177.197 177.249 -0.052 RESID 32 (P): CA 64.841 64.841 64.903 -0.062 RESID 32 (P): CB 32.170 32.170 31.633 0.537 RESID 33 (N): N 112.484 112.484 113.604 -1.120 RESID 33 (N): HA 4.482 4.482 4.685 -0.203 RESID 33 (N): C 174.526 174.526 175.170 -0.644 RESID 33 (N): CA 54.945 54.945 54.014 0.931 RESID 33 (N): CB 38.632 38.632 38.617 0.015 RESID 33 (N): H 8.470 8.470 8.455 0.015 RESID 34 (C): N 116.720 116.720 118.042 -1.322 RESID 34 (C): HA 4.927 4.927 4.598 0.329 RESID 34 (C): C 173.762 173.762 173.457 0.305 RESID 34 (C): CA 54.810 54.810 57.922 -3.112 RESID 34 (C): CB 44.100 44.100 29.736 14.364 RESID 34 (C): H 7.663 7.663 7.542 0.121 RESID 35 (A): N 125.254 125.254 121.787 3.467 RESID 35 (A): HA 4.297 4.297 4.621 -0.324 RESID 35 (A): C 176.882 176.882 175.141 1.741 RESID 35 (A): CA 52.413 52.413 51.269 1.144 RESID 35 (A): CB 18.968 18.968 20.901 -1.933 RESID 35 (A): H 8.449 8.449 8.180 0.269 RESID 36 (L): N 122.078 122.078 121.594 0.484 RESID 36 (L): HA 4.401 4.401 4.894 -0.493 RESID 36 (L): C 176.442 176.442 176.004 0.438 RESID 36 (L): CA 56.751 56.751 54.827 1.924 RESID 36 (L): CB 42.465 42.465 41.544 0.921 RESID 36 (L): H 8.073 8.073 8.334 -0.261 RESID 37 (Q): N 121.790 121.790 125.393 -3.603 RESID 37 (Q): HA 4.748 4.748 4.442 0.306 RESID 37 (Q): C 173.804 173.804 174.616 -0.812 RESID 37 (Q): CA 54.400 54.400 54.097 0.303 RESID 37 (Q): CB 32.463 32.463 33.385 -0.922 RESID 37 (Q): H 8.397 8.397 9.132 -0.735 RESID 38 (I): N 123.702 123.702 123.104 0.598 RESID 38 (I): HA 4.745 4.745 4.729 0.016 RESID 38 (I): C 174.808 174.808 175.015 -0.207 RESID 38 (I): CA 60.950 60.950 58.529 2.421 RESID 38 (I): CB 39.600 39.600 37.455 2.145 RESID 38 (I): H 9.213 9.213 7.983 1.230 RESID 39 (V): N 125.930 125.930 129.510 -3.580 RESID 39 (V): HA 5.016 5.016 4.641 0.375 RESID 39 (V): C 174.741 174.741 173.811 0.930 RESID 39 (V): CA 60.950 60.950 61.200 -0.251 RESID 39 (V): CB 34.426 34.426 33.506 0.920 RESID 39 (V): H 9.056 9.056 9.016 0.040 RESID 40 (A): N 127.551 127.551 130.115 -2.564 RESID 40 (A): HA 5.332 5.332 5.255 0.077 RESID 40 (A): C 175.948 175.948 175.380 0.568 RESID 40 (A): CA 50.280 50.280 50.275 0.005 RESID 40 (A): CB 24.063 24.063 23.336 0.727 RESID 40 (A): H 9.335 9.335 9.448 -0.113 RESID 41 (R): N 118.658 118.658 121.733 -3.075 RESID 41 (R): HA 5.219 5.219 5.097 0.122 RESID 41 (R): C 176.310 176.310 175.421 0.889 RESID 41 (R): CA 54.100 54.100 53.561 0.539 RESID 41 (R): CB 32.428 32.428 31.258 1.170 RESID 41 (R): H 8.511 8.511 8.971 -0.460 RESID 42 (L): N 125.307 125.307 125.984 -0.677 RESID 42 (L): HA 4.926 4.926 4.720 0.206 RESID 42 (L): C 178.475 178.475 178.433 0.042 RESID 42 (L): CA 54.329 54.329 55.607 -1.278 RESID 42 (L): CB 41.497 41.497 42.017 -0.520 RESID 42 (L): H 9.038 9.038 9.055 -0.017 RESID 43 (K): N 120.597 120.597 124.865 -4.268 RESID 43 (K): HA 3.833 3.833 3.939 -0.106 RESID 43 (K): C 178.342 178.342 178.830 -0.488 RESID 43 (K): CA 59.340 59.340 60.499 -1.159 RESID 43 (K): CB 33.445 33.445 32.473 0.972 RESID 43 (K): H 8.480 8.480 8.649 -0.169 RESID 44 (N): N 114.812 114.812 116.635 -1.823 RESID 44 (N): HA 4.476 4.476 4.556 -0.080 RESID 44 (N): C 176.032 176.032 176.872 -0.840 RESID 44 (N): CA 55.780 55.780 55.207 0.573 RESID 44 (N): CB 37.507 37.507 38.300 -0.793 RESID 44 (N): H 8.725 8.725 8.340 0.385 RESID 45 (N): N 115.093 115.093 118.013 -2.920 RESID 45 (N): HA 4.738 4.738 4.548 0.190 RESID 45 (N): C 175.513 175.513 175.097 0.416 RESID 45 (N): CA 52.769 52.769 53.058 -0.289 RESID 45 (N): CB 39.211 39.211 38.492 0.719 RESID 45 (N): H 7.519 7.519 8.414 -0.895 RESID 46 (N): N 116.121 116.121 113.675 2.446 RESID 46 (N): HA 4.669 4.669 4.501 0.168 RESID 46 (N): C 174.816 174.816 173.847 0.969 RESID 46 (N): CA 54.800 54.800 54.758 0.042 RESID 46 (N): CB 39.279 39.279 37.267 2.012 RESID 46 (N): H 8.033 8.033 7.615 0.418 RESID 47 (R): N 119.917 119.917 118.785 1.132 RESID 47 (R): HA 4.253 4.253 4.485 -0.232 RESID 47 (R): C 175.845 175.845 175.048 0.797 RESID 47 (R): CA 57.084 57.084 55.609 1.475 RESID 47 (R): CB 31.785 31.785 31.350 0.435 RESID 47 (R): H 7.981 7.981 7.848 0.133 RESID 48 (Q): N 123.497 123.497 123.416 0.081 RESID 48 (Q): HA 5.242 5.242 4.712 0.530 RESID 48 (Q): C 175.629 175.629 175.068 0.561 RESID 48 (Q): CA 55.780 55.780 55.402 0.378 RESID 48 (Q): CB 31.190 31.190 28.879 2.311 RESID 48 (Q): H 8.737 8.737 8.471 0.266 RESID 49 (V): N 119.819 119.819 125.227 -5.408 RESID 49 (V): HA 4.773 4.773 4.438 0.335 RESID 49 (V): C 174.235 174.235 173.331 0.904 RESID 49 (V): CA 59.266 59.266 60.552 -1.286 RESID 49 (V): CB 36.000 36.000 36.752 -0.752 RESID 49 (V): H 9.150 9.150 9.106 0.044 RESID 50 (C): N 120.721 120.721 123.163 -2.442 RESID 50 (C): HA 5.653 5.653 5.543 0.110 RESID 50 (C): C 174.078 174.078 175.190 -1.112 RESID 50 (C): CA 56.428 56.428 57.957 -1.529 RESID 50 (C): CB 45.270 45.270 28.299 16.971 RESID 50 (C): H 8.854 8.854 8.996 -0.142 RESID 51 (I): N 124.038 124.038 122.795 1.243 RESID 51 (I): HA 4.510 4.510 4.895 -0.385 RESID 51 (I): C 174.775 174.775 175.082 -0.307 RESID 51 (I): CA 59.300 59.300 60.183 -0.883 RESID 51 (I): CB 39.603 39.603 39.989 -0.386 RESID 51 (I): H 8.934 8.934 9.168 -0.234 RESID 52 (D): N 127.393 127.393 123.956 3.437 RESID 52 (D): HA 3.745 3.745 4.395 -0.650 RESID 52 (D): CA 51.890 51.890 51.494 0.396 RESID 52 (D): CB 43.162 43.162 42.825 0.337 RESID 52 (D): H 8.098 8.098 8.048 0.050 RESID 53 (P): HA 4.085 4.085 4.201 -0.116 RESID 53 (P): C 176.500 176.500 176.304 0.196 RESID 53 (P): CA 64.510 64.510 63.300 1.210 RESID 53 (P): CB 32.272 32.272 31.240 1.032 RESID 54 (K): N 116.899 116.899 117.486 -0.587 RESID 54 (K): HA 4.205 4.205 4.315 -0.110 RESID 54 (K): C 176.791 176.791 177.294 -0.503 RESID 54 (K): CA 55.700 55.700 55.975 -0.275 RESID 54 (K): CB 30.800 30.800 32.347 -1.547 RESID 54 (K): H 8.129 8.129 7.660 0.469 RESID 55 (C): N 119.988 119.988 118.133 1.855 RESID 55 (C): HA 4.397 4.397 4.284 0.113 RESID 55 (C): CA 57.075 57.075 56.856 0.219 RESID 55 (C): CB 41.544 41.544 27.784 13.761 RESID 55 (C): H 7.989 7.989 7.389 0.600 RESID 56 (K): HA 4.127 4.127 4.528 -0.401 RESID 56 (K): C 178.326 178.326 178.607 -0.281 RESID 56 (K): CA 60.600 60.600 58.077 2.523 RESID 56 (K): CB 32.800 32.800 33.628 -0.828 RESID 57 (W): N 114.860 114.860 118.621 -3.761 RESID 57 (W): HA 4.905 4.905 4.722 0.183 RESID 57 (W): C 177.803 177.803 177.829 -0.026 RESID 57 (W): CA 56.240 56.240 58.921 -2.681 RESID 57 (W): CB 28.925 28.925 27.710 1.215 RESID 57 (W): H 7.274 7.274 8.203 -0.929 RESID 58 (C): N 121.960 121.960 116.475 5.485 RESID 58 (C): HA 3.917 3.917 4.358 -0.441 RESID 58 (C): C 175.480 175.480 177.025 -1.545 RESID 58 (C): CA 64.835 64.835 59.536 5.299 RESID 58 (C): CB 36.367 36.367 25.917 10.450 RESID 58 (C): H 7.780 7.780 7.295 0.485 RESID 59 (Q): N 119.203 119.203 120.763 -1.560 RESID 59 (Q): HA 3.947 3.947 3.891 0.056 RESID 59 (Q): C 178.152 178.152 178.816 -0.664 RESID 59 (Q): CA 59.663 59.663 59.443 0.220 RESID 59 (Q): CB 27.972 27.972 27.797 0.175 RESID 59 (Q): H 8.073 8.073 7.817 0.256 RESID 60 (E): N 118.831 118.831 119.228 -0.397 RESID 60 (E): HA 4.121 4.121 4.077 0.044 RESID 60 (E): C 178.367 178.367 178.985 -0.618 RESID 60 (E): CA 59.340 59.340 59.153 0.187 RESID 60 (E): CB 29.896 29.896 29.260 0.636 RESID 60 (E): H 8.085 8.085 8.458 -0.373 RESID 61 (Y): N 118.802 118.802 120.961 -2.159 RESID 61 (Y): HA 4.330 4.330 4.266 0.064 RESID 61 (Y): C 177.629 177.629 177.261 0.368 RESID 61 (Y): CA 61.281 61.281 60.988 0.293 RESID 61 (Y): CB 38.956 38.956 38.288 0.668 RESID 61 (Y): H 7.666 7.666 7.611 0.055 RESID 62 (L): N 119.351 119.351 119.820 -0.469 RESID 62 (L): HA 3.867 3.867 3.212 0.655 RESID 62 (L): C 178.724 178.724 178.966 -0.242 RESID 62 (L): CA 57.619 57.619 57.713 -0.094 RESID 62 (L): CB 42.190 42.190 41.462 0.728 RESID 62 (L): H 8.275 8.275 8.476 -0.201 RESID 63 (E): N 118.049 118.049 116.867 1.182 RESID 63 (E): HA 3.997 3.997 4.063 -0.066 RESID 63 (E): C 178.649 178.649 178.060 0.589 RESID 63 (E): CA 59.143 59.143 58.369 0.774 RESID 63 (E): CB 29.896 29.896 28.918 0.978 RESID 63 (E): H 8.066 8.066 7.604 0.462 RESID 64 (K): N 117.297 117.297 118.157 -0.860 RESID 64 (K): HA 4.228 4.228 4.213 0.015 RESID 64 (K): C 178.085 178.085 178.739 -0.654 RESID 64 (K): CA 57.820 57.820 57.638 0.182 RESID 64 (K): CB 32.808 32.808 32.492 0.316 RESID 64 (K): H 7.572 7.572 7.496 0.076 RESID 65 (A): N 121.570 121.570 122.416 -0.846 RESID 65 (A): HA 4.174 4.174 4.120 0.054 RESID 65 (A): C 178.707 178.707 179.851 -1.144 RESID 65 (A): CA 53.800 53.800 54.580 -0.780 RESID 65 (A): CB 19.534 19.534 17.683 1.851 RESID 65 (A): H 7.964 7.964 8.322 -0.358 RESID 66 (L): N 117.399 117.399 118.575 -1.176 RESID 66 (L): HA 4.325 4.325 3.899 0.426 RESID 66 (L): C 177.264 177.264 178.467 -1.203 RESID 66 (L): CA 55.457 55.457 56.572 -1.115 RESID 66 (L): CB 42.500 42.500 41.161 1.339 RESID 66 (L): H 7.888 7.888 7.737 0.151 RESID 67 (N): N 118.846 118.846 118.084 0.762 RESID 67 (N): HA 4.770 4.770 4.512 0.258 RESID 67 (N): C 174.094 174.094 175.470 -1.376 RESID 67 (N): CA 53.434 53.434 54.143 -0.709 RESID 67 (N): CB 39.279 39.279 39.065 0.214 RESID 67 (N): H 7.959 7.959 7.965 -0.006 N HA C CA CB H RESID 1 (K): 2.118 -0.091 ----- -0.128 -0.087 0.088 RESID 2 (P): ----- -0.007 1.442 0.226 0.659 ----- RESID 3 (V): 4.901 -0.291 1.555 1.510 -0.950 0.811 RESID 4 (S): 0.832 -0.224 0.633 0.017 0.502 -0.040 RESID 5 (L): -0.134 -0.225 0.351 0.522 -0.233 0.235 RESID 6 (S): 0.401 0.087 0.711 -0.724 1.269 -0.426 RESID 7 (Y): 0.966 -0.178 -0.309 0.383 0.124 0.030 RESID 8 (R): 4.391 0.622 1.117 -2.619 2.361 0.382 RESID 9 (C): 1.756 0.136 ----- -3.145 11.353 0.108 RESID 10 (P): ----- -0.181 1.090 0.188 0.380 ----- RESID 11 (C): 1.025 -0.302 ----- -3.425 7.597 0.351 RESID 12 (R): ----- -0.045 -0.262 0.536 1.119 ----- RESID 13 (F): -3.053 0.374 0.246 -0.775 0.197 0.092 RESID 14 (F): 1.265 -0.109 -0.398 0.810 0.095 0.054 RESID 15 (E): -0.380 -0.227 1.159 0.974 -0.835 -0.185 RESID 16 (S): 0.244 -0.058 0.406 1.967 0.006 0.074 RESID 17 (H): 3.880 0.299 0.778 -0.143 1.628 0.260 RESID 18 (V): 1.495 -0.028 0.270 -0.285 1.462 -0.021 RESID 19 (A): 2.642 -0.194 0.672 0.916 -1.404 0.094 RESID 20 (R): 1.624 -0.383 1.167 0.268 -0.539 -0.402 RESID 21 (A): -2.017 -0.084 0.522 0.283 0.101 0.170 RESID 22 (N): -1.056 0.207 0.936 0.046 0.472 -0.340 RESID 23 (V): 2.769 -0.466 -0.980 1.749 0.029 0.456 RESID 24 (K): 1.039 -0.019 -1.654 0.216 2.236 0.472 RESID 25 (H): -2.272 0.013 1.009 -0.022 -0.546 0.355 RESID 26 (L): -3.266 -0.125 1.041 2.087 -0.219 -0.262 RESID 27 (K): -1.050 0.055 -0.436 0.956 0.445 0.073 RESID 28 (I): -1.874 0.123 1.011 0.300 -0.063 -0.121 RESID 29 (L): -2.905 0.012 0.020 0.625 3.772 0.529 RESID 30 (N): 3.794 0.303 -0.906 1.271 1.730 0.571 RESID 31 (T): 5.011 0.398 ----- -1.283 2.050 0.981 RESID 32 (P): ----- -0.045 -0.052 -0.062 0.537 ----- RESID 33 (N): -1.120 -0.203 -0.644 0.931 0.015 0.015 RESID 34 (C): -1.322 0.329 0.305 -3.112 14.364 0.121 RESID 35 (A): 3.467 -0.324 1.741 1.144 -1.933 0.269 RESID 36 (L): 0.484 -0.493 0.438 1.924 0.921 -0.261 RESID 37 (Q): -3.603 0.306 -0.812 0.303 -0.922 -0.735 RESID 38 (I): 0.598 0.016 -0.207 2.421 2.145 1.230 RESID 39 (V): -3.580 0.375 0.930 -0.251 0.920 0.040 RESID 40 (A): -2.564 0.077 0.568 0.005 0.727 -0.113 RESID 41 (R): -3.075 0.122 0.889 0.539 1.170 -0.460 RESID 42 (L): -0.677 0.206 0.042 -1.278 -0.520 -0.017 RESID 43 (K): -4.268 -0.106 -0.488 -1.159 0.972 -0.169 RESID 44 (N): -1.823 -0.080 -0.840 0.573 -0.793 0.385 RESID 45 (N): -2.920 0.190 0.416 -0.289 0.719 -0.895 RESID 46 (N): 2.446 0.168 0.969 0.042 2.012 0.418 RESID 47 (R): 1.132 -0.232 0.797 1.475 0.435 0.133 RESID 48 (Q): 0.081 0.530 0.561 0.378 2.311 0.266 RESID 49 (V): -5.408 0.335 0.904 -1.286 -0.752 0.044 RESID 50 (C): -2.442 0.110 -1.112 -1.529 16.971 -0.142 RESID 51 (I): 1.243 -0.385 -0.307 -0.883 -0.386 -0.234 RESID 52 (D): 3.437 -0.650 ----- 0.396 0.337 0.050 RESID 53 (P): ----- -0.116 0.196 1.210 1.032 ----- RESID 54 (K): -0.587 -0.110 -0.503 -0.275 -1.547 0.469 RESID 55 (C): 1.855 0.113 ----- 0.219 13.761 0.600 RESID 56 (K): ----- -0.401 -0.281 2.523 -0.828 ----- RESID 57 (W): -3.761 0.183 -0.026 -2.681 1.215 -0.929 RESID 58 (C): 5.485 -0.441 -1.545 5.299 10.450 0.485 RESID 59 (Q): -1.560 0.056 -0.664 0.220 0.175 0.256 RESID 60 (E): -0.397 0.044 -0.618 0.187 0.636 -0.373 RESID 61 (Y): -2.159 0.064 0.368 0.293 0.668 0.055 RESID 62 (L): -0.469 0.655 -0.242 -0.094 0.728 -0.201 RESID 63 (E): 1.182 -0.066 0.589 0.774 0.978 0.462 RESID 64 (K): -0.860 0.015 -0.654 0.182 0.316 0.076 RESID 65 (A): -0.846 0.054 -1.144 -0.780 1.851 -0.358 RESID 66 (L): -1.176 0.426 -1.203 -1.115 1.339 0.151 RESID 67 (N): 0.762 0.258 -1.376 -0.709 0.214 -0.006 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 61 Average Difference: 0.005 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 68 Average Difference: -0.001 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 62 Average Difference: -0.159 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 68 Average Difference: -0.142 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 3.959 ppm Count: 68 Average Difference: -1.522 +/- 3.682 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 61 Average Difference: -0.082 +/- 0.397 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.397 0.104 RESID 0 (M): C 176.102 176.102 174.607 1.495 RESID 0 (M): CA 55.781 55.781 55.708 0.073 RESID 0 (M): CB 33.455 33.455 33.104 0.351 RESID 1 (K): N 124.708 124.708 126.270 -1.562 RESID 1 (K): HA 4.638 4.638 4.725 -0.087 RESID 1 (K): CA 54.486 54.486 54.220 0.266 RESID 1 (K): CB 32.808 32.808 32.919 -0.111 RESID 1 (K): H 8.503 8.503 8.204 0.299 RESID 2 (P): HA 4.484 4.484 4.452 0.032 RESID 2 (P): C 177.031 177.031 177.171 -0.140 RESID 2 (P): CA 63.200 63.200 63.096 0.104 RESID 2 (P): CB 32.161 32.161 32.139 0.022 RESID 3 (V): N 120.641 120.641 117.695 2.946 RESID 3 (V): HA 4.119 4.119 3.553 0.566 RESID 3 (V): C 176.393 176.393 176.335 0.058 RESID 3 (V): CA 62.495 62.495 63.940 -1.445 RESID 3 (V): CB 33.100 33.100 30.837 2.263 RESID 3 (V): H 8.290 8.290 8.065 0.225 RESID 4 (S): N 119.097 119.097 113.174 5.923 RESID 4 (S): HA 4.470 4.470 4.220 0.250 RESID 4 (S): C 174.617 174.617 174.140 0.477 RESID 4 (S): CA 58.369 58.369 59.118 -0.750 RESID 4 (S): CB 64.187 64.187 63.286 0.901 RESID 4 (S): H 8.349 8.349 7.954 0.395 RESID 5 (L): N 124.723 124.723 114.778 9.945 RESID 5 (L): HA 4.380 4.380 4.769 -0.389 RESID 5 (L): C 177.355 177.355 175.165 2.190 RESID 5 (L): CA 55.388 55.388 54.524 0.864 RESID 5 (L): CB 42.515 42.515 43.070 -0.555 RESID 5 (L): H 8.339 8.339 8.180 0.159 RESID 6 (S): N 115.926 115.926 116.704 -0.778 RESID 6 (S): HA 4.414 4.414 4.907 -0.493 RESID 6 (S): C 174.235 174.235 173.436 0.799 RESID 6 (S): CA 58.369 58.369 58.369 0.000 RESID 6 (S): CB 64.187 64.187 64.412 -0.225 RESID 6 (S): H 8.199 8.199 7.606 0.593 RESID 7 (Y): N 122.124 122.124 123.407 -1.283 RESID 7 (Y): HA 4.576 4.576 4.888 -0.312 RESID 7 (Y): C 175.530 175.530 173.778 1.752 RESID 7 (Y): CA 58.008 58.008 56.128 1.880 RESID 7 (Y): CB 38.969 38.969 39.078 -0.109 RESID 7 (Y): H 8.049 8.049 8.279 -0.230 RESID 8 (R): N 121.947 121.947 121.341 0.606 RESID 8 (R): HA 4.326 4.326 4.211 0.115 RESID 8 (R): C 175.845 175.845 175.182 0.663 RESID 8 (R): CA 56.104 56.104 55.778 0.326 RESID 8 (R): CB 31.100 31.100 29.819 1.281 RESID 8 (R): H 8.177 8.177 8.409 -0.232 RESID 9 (C): N 120.943 120.943 124.106 -3.163 RESID 9 (C): HA 4.954 4.954 4.089 0.865 RESID 9 (C): CA 53.127 53.127 57.008 -3.881 RESID 9 (C): CB 40.218 40.218 26.285 13.933 RESID 9 (C): H 8.173 8.173 8.468 -0.295 RESID 10 (P): HA 4.352 4.352 4.291 0.061 RESID 10 (P): C 177.347 177.347 176.393 0.954 RESID 10 (P): CA 64.859 64.859 64.184 0.675 RESID 10 (P): CB 32.508 32.508 32.041 0.467 RESID 11 (C): N 114.096 114.096 119.543 -5.447 RESID 11 (C): HA 4.725 4.725 4.612 0.113 RESID 11 (C): CA 53.429 53.429 58.350 -4.921 RESID 11 (C): CB 39.279 39.279 25.306 13.973 RESID 11 (C): H 8.232 8.232 7.966 0.266 RESID 12 (R): HA 4.069 4.069 4.100 -0.031 RESID 12 (R): C 175.106 175.106 174.951 0.155 RESID 12 (R): CA 57.000 57.000 56.578 0.422 RESID 12 (R): CB 31.500 31.500 31.307 0.193 RESID 13 (F): N 116.259 116.259 118.412 -2.153 RESID 13 (F): HA 4.630 4.630 4.227 0.403 RESID 13 (F): C 174.227 174.227 174.688 -0.461 RESID 13 (F): CA 55.971 55.971 56.739 -0.768 RESID 13 (F): CB 41.059 41.059 40.492 0.567 RESID 13 (F): H 7.572 7.572 7.927 -0.355 RESID 14 (F): N 119.623 119.623 119.592 0.031 RESID 14 (F): HA 4.936 4.936 4.770 0.166 RESID 14 (F): C 175.496 175.496 175.367 0.129 RESID 14 (F): CA 56.147 56.147 55.528 0.619 RESID 14 (F): CB 41.544 41.544 40.827 0.717 RESID 14 (F): H 8.450 8.450 8.237 0.213 RESID 15 (E): N 122.147 122.147 121.064 1.083 RESID 15 (E): HA 4.635 4.635 4.764 -0.129 RESID 15 (E): C 176.990 176.990 176.371 0.619 RESID 15 (E): CA 55.780 55.780 54.153 1.627 RESID 15 (E): CB 31.109 31.109 32.789 -1.680 RESID 15 (E): H 8.956 8.956 8.893 0.063 RESID 16 (S): N 119.943 119.943 118.704 1.239 RESID 16 (S): HA 4.598 4.598 4.438 0.160 RESID 16 (S): C 174.385 174.385 173.929 0.456 RESID 16 (S): CA 59.799 59.799 59.182 0.617 RESID 16 (S): CB 64.517 64.517 63.025 1.492 RESID 16 (S): H 8.943 8.943 8.713 0.230 RESID 17 (H): N 119.124 119.124 118.947 0.177 RESID 17 (H): HA 4.700 4.700 4.792 -0.092 RESID 17 (H): C 174.567 174.567 173.951 0.616 RESID 17 (H): CA 56.751 56.751 55.133 1.618 RESID 17 (H): CB 29.896 29.896 29.674 0.222 RESID 17 (H): H 8.649 8.649 8.272 0.377 RESID 18 (V): N 121.960 121.960 121.462 0.498 RESID 18 (V): HA 4.157 4.157 4.125 0.032 RESID 18 (V): C 175.140 175.140 174.858 0.282 RESID 18 (V): CA 61.928 61.928 62.503 -0.575 RESID 18 (V): CB 33.700 33.700 32.664 1.036 RESID 18 (V): H 7.876 7.876 7.833 0.043 RESID 19 (A): N 132.226 132.226 129.279 2.947 RESID 19 (A): HA 4.515 4.515 4.705 -0.190 RESID 19 (A): C 178.060 178.060 176.979 1.081 RESID 19 (A): CA 51.500 51.500 50.065 1.435 RESID 19 (A): CB 18.884 18.884 20.810 -1.926 RESID 19 (A): H 8.843 8.843 8.503 0.340 RESID 20 (R): N 125.791 125.791 123.179 2.612 RESID 20 (R): HA 2.837 2.837 2.978 -0.141 RESID 20 (R): C 178.459 178.459 176.779 1.680 RESID 20 (R): CA 58.639 58.639 58.023 0.616 RESID 20 (R): CB 28.925 28.925 29.110 -0.185 RESID 20 (R): H 8.196 8.196 7.994 0.202 RESID 21 (A): N 117.396 117.396 118.875 -1.479 RESID 21 (A): HA 4.082 4.082 4.148 -0.066 RESID 21 (A): C 177.745 177.745 177.022 0.723 RESID 21 (A): CA 53.809 53.809 53.725 0.084 RESID 21 (A): CB 18.884 18.884 19.195 -0.311 RESID 21 (A): H 8.309 8.309 7.887 0.422 RESID 22 (N): N 113.201 113.201 113.533 -0.332 RESID 22 (N): HA 4.974 4.974 4.735 0.239 RESID 22 (N): C 174.999 174.999 174.031 0.968 RESID 22 (N): CA 52.590 52.590 52.840 -0.250 RESID 22 (N): CB 39.900 39.900 39.088 0.812 RESID 22 (N): H 7.796 7.796 7.940 -0.144 RESID 23 (V): N 117.829 117.829 113.399 4.430 RESID 23 (V): HA 4.488 4.488 5.026 -0.538 RESID 23 (V): C 174.393 174.393 175.072 -0.679 RESID 23 (V): CA 62.250 62.250 60.127 2.123 RESID 23 (V): CB 33.700 33.700 35.150 -1.450 RESID 23 (V): H 7.477 7.477 7.041 0.436 RESID 24 (K): N 123.962 123.962 122.290 1.672 RESID 24 (K): HA 4.480 4.480 4.503 -0.023 RESID 24 (K): C 175.090 175.090 176.348 -1.258 RESID 24 (K): CA 56.104 56.104 56.273 -0.169 RESID 24 (K): CB 35.396 35.396 33.928 1.468 RESID 24 (K): H 9.276 9.276 8.310 0.966 RESID 25 (H): N 115.921 115.921 119.034 -3.113 RESID 25 (H): HA 4.703 4.703 4.860 -0.157 RESID 25 (H): C 173.364 173.364 172.672 0.692 RESID 25 (H): CA 55.781 55.781 56.483 -0.702 RESID 25 (H): CB 32.161 32.161 32.197 -0.036 RESID 25 (H): H 7.964 7.964 7.659 0.305 RESID 26 (L): N 122.215 122.215 125.126 -2.911 RESID 26 (L): HA 4.968 4.968 5.149 -0.181 RESID 26 (L): C 175.720 175.720 175.592 0.128 RESID 26 (L): CA 55.457 55.457 53.408 2.049 RESID 26 (L): CB 45.594 45.594 46.094 -0.500 RESID 26 (L): H 8.076 8.076 8.394 -0.318 RESID 27 (K): N 122.738 122.738 119.811 2.927 RESID 27 (K): HA 4.769 4.769 4.640 0.129 RESID 27 (K): C 173.953 173.953 174.648 -0.695 RESID 27 (K): CA 55.130 55.130 54.893 0.237 RESID 27 (K): CB 36.300 36.300 35.414 0.886 RESID 27 (K): H 9.113 9.113 8.778 0.335 RESID 28 (I): N 122.212 122.212 125.568 -3.356 RESID 28 (I): HA 4.776 4.776 4.622 0.154 RESID 28 (I): C 175.895 175.895 174.893 1.002 RESID 28 (I): CA 60.200 60.200 60.289 -0.089 RESID 28 (I): CB 39.200 39.200 39.147 0.053 RESID 28 (I): H 8.535 8.535 8.635 -0.100 RESID 29 (L): N 128.977 128.977 133.103 -4.126 RESID 29 (L): HA 4.715 4.715 4.579 0.136 RESID 29 (L): C 175.438 175.438 174.968 0.470 RESID 29 (L): CA 54.100 54.100 52.813 1.287 RESID 29 (L): CB 44.132 44.132 41.215 2.917 RESID 29 (L): H 9.137 9.137 9.049 0.088 RESID 30 (N): N 124.331 124.331 121.859 2.472 RESID 30 (N): HA 5.145 5.145 4.835 0.310 RESID 30 (N): C 174.335 174.335 174.810 -0.475 RESID 30 (N): CA 52.413 52.413 51.054 1.359 RESID 30 (N): CB 39.600 39.600 37.377 2.223 RESID 30 (N): H 8.824 8.824 8.127 0.697 RESID 31 (T): N 118.685 118.685 113.742 4.943 RESID 31 (T): HA 4.796 4.796 4.734 0.062 RESID 31 (T): CA 59.600 59.600 59.383 0.217 RESID 31 (T): CB 70.459 70.459 69.994 0.465 RESID 31 (T): H 8.456 8.456 7.646 0.810 RESID 32 (P): HA 4.290 4.290 4.391 -0.101 RESID 32 (P): C 177.197 177.197 177.151 0.046 RESID 32 (P): CA 64.841 64.841 64.623 0.218 RESID 32 (P): CB 32.170 32.170 32.055 0.115 RESID 33 (N): N 112.484 112.484 115.545 -3.061 RESID 33 (N): HA 4.482 4.482 4.695 -0.213 RESID 33 (N): C 174.526 174.526 175.498 -0.972 RESID 33 (N): CA 54.945 54.945 54.960 -0.015 RESID 33 (N): CB 38.632 38.632 38.599 0.033 RESID 33 (N): H 8.470 8.470 8.489 -0.019 RESID 34 (C): N 116.720 116.720 118.350 -1.630 RESID 34 (C): HA 4.927 4.927 4.528 0.399 RESID 34 (C): C 173.762 173.762 174.445 -0.683 RESID 34 (C): CA 54.810 54.810 59.073 -4.263 RESID 34 (C): CB 44.100 44.100 28.510 15.590 RESID 34 (C): H 7.663 7.663 7.537 0.126 RESID 35 (A): N 125.254 125.254 120.040 5.214 RESID 35 (A): HA 4.297 4.297 4.480 -0.183 RESID 35 (A): C 176.882 176.882 174.608 2.274 RESID 35 (A): CA 52.413 52.413 51.628 0.785 RESID 35 (A): CB 18.968 18.968 20.298 -1.330 RESID 35 (A): H 8.449 8.449 8.319 0.130 RESID 36 (L): N 122.078 122.078 121.464 0.614 RESID 36 (L): HA 4.401 4.401 4.792 -0.391 RESID 36 (L): C 176.442 176.442 175.790 0.652 RESID 36 (L): CA 56.751 56.751 54.508 2.244 RESID 36 (L): CB 42.465 42.465 41.636 0.829 RESID 36 (L): H 8.073 8.073 8.315 -0.242 RESID 37 (Q): N 121.790 121.790 124.971 -3.181 RESID 37 (Q): HA 4.748 4.748 4.668 0.080 RESID 37 (Q): C 173.804 173.804 174.067 -0.263 RESID 37 (Q): CA 54.400 54.400 54.407 -0.007 RESID 37 (Q): CB 32.463 32.463 32.986 -0.523 RESID 37 (Q): H 8.397 8.397 8.866 -0.469 RESID 38 (I): N 123.702 123.702 122.901 0.801 RESID 38 (I): HA 4.745 4.745 4.458 0.287 RESID 38 (I): C 174.808 174.808 174.869 -0.061 RESID 38 (I): CA 60.950 60.950 58.959 1.991 RESID 38 (I): CB 39.600 39.600 37.967 1.633 RESID 38 (I): H 9.213 9.213 8.816 0.397 RESID 39 (V): N 125.930 125.930 129.191 -3.261 RESID 39 (V): HA 5.016 5.016 4.389 0.627 RESID 39 (V): C 174.741 174.741 174.056 0.685 RESID 39 (V): CA 60.950 60.950 61.252 -0.302 RESID 39 (V): CB 34.426 34.426 32.924 1.502 RESID 39 (V): H 9.056 9.056 8.861 0.195 RESID 40 (A): N 127.551 127.551 130.931 -3.380 RESID 40 (A): HA 5.332 5.332 5.346 -0.014 RESID 40 (A): C 175.948 175.948 175.806 0.142 RESID 40 (A): CA 50.280 50.280 49.803 0.477 RESID 40 (A): CB 24.063 24.063 23.111 0.952 RESID 40 (A): H 9.335 9.335 9.386 -0.051 RESID 41 (R): N 118.658 118.658 119.993 -1.335 RESID 41 (R): HA 5.219 5.219 5.021 0.198 RESID 41 (R): C 176.310 176.310 175.049 1.261 RESID 41 (R): CA 54.100 54.100 53.288 0.812 RESID 41 (R): CB 32.428 32.428 32.110 0.318 RESID 41 (R): H 8.511 8.511 8.895 -0.384 RESID 42 (L): N 125.307 125.307 126.619 -1.312 RESID 42 (L): HA 4.926 4.926 4.842 0.084 RESID 42 (L): C 178.475 178.475 178.001 0.474 RESID 42 (L): CA 54.329 54.329 55.558 -1.229 RESID 42 (L): CB 41.497 41.497 41.886 -0.389 RESID 42 (L): H 9.038 9.038 9.068 -0.030 RESID 43 (K): N 120.597 120.597 126.640 -6.043 RESID 43 (K): HA 3.833 3.833 4.101 -0.268 RESID 43 (K): C 178.342 178.342 177.395 0.947 RESID 43 (K): CA 59.340 59.340 58.965 0.375 RESID 43 (K): CB 33.445 33.445 32.357 1.088 RESID 43 (K): H 8.480 8.480 8.710 -0.230 RESID 44 (N): N 114.812 114.812 117.305 -2.493 RESID 44 (N): HA 4.476 4.476 4.601 -0.125 RESID 44 (N): C 176.032 176.032 176.374 -0.342 RESID 44 (N): CA 55.780 55.780 54.948 0.832 RESID 44 (N): CB 37.507 37.507 37.921 -0.414 RESID 44 (N): H 8.725 8.725 8.300 0.425 RESID 45 (N): N 115.093 115.093 118.379 -3.286 RESID 45 (N): HA 4.738 4.738 4.649 0.089 RESID 45 (N): C 175.513 175.513 174.742 0.771 RESID 45 (N): CA 52.769 52.769 52.653 0.116 RESID 45 (N): CB 39.211 39.211 39.011 0.200 RESID 45 (N): H 7.519 7.519 8.194 -0.675 RESID 46 (N): N 116.121 116.121 114.242 1.879 RESID 46 (N): HA 4.669 4.669 4.568 0.101 RESID 46 (N): C 174.816 174.816 173.533 1.283 RESID 46 (N): CA 54.800 54.800 54.472 0.328 RESID 46 (N): CB 39.279 39.279 37.461 1.818 RESID 46 (N): H 8.033 8.033 8.571 -0.538 RESID 47 (R): N 119.917 119.917 117.028 2.889 RESID 47 (R): HA 4.253 4.253 4.583 -0.330 RESID 47 (R): C 175.845 175.845 174.796 1.049 RESID 47 (R): CA 57.084 57.084 54.690 2.394 RESID 47 (R): CB 31.785 31.785 32.020 -0.235 RESID 47 (R): H 7.981 7.981 7.873 0.108 RESID 48 (Q): N 123.497 123.497 123.080 0.417 RESID 48 (Q): HA 5.242 5.242 5.334 -0.092 RESID 48 (Q): C 175.629 175.629 174.882 0.747 RESID 48 (Q): CA 55.780 55.780 55.200 0.580 RESID 48 (Q): CB 31.190 31.190 30.470 0.721 RESID 48 (Q): H 8.737 8.737 8.522 0.215 RESID 49 (V): N 119.819 119.819 124.305 -4.486 RESID 49 (V): HA 4.773 4.773 4.527 0.246 RESID 49 (V): C 174.235 174.235 173.335 0.900 RESID 49 (V): CA 59.266 59.266 60.297 -1.031 RESID 49 (V): CB 36.000 36.000 36.174 -0.174 RESID 49 (V): H 9.150 9.150 8.882 0.268 RESID 50 (C): N 120.721 120.721 122.720 -1.999 RESID 50 (C): HA 5.653 5.653 5.580 0.073 RESID 50 (C): C 174.078 174.078 175.258 -1.180 RESID 50 (C): CA 56.428 56.428 58.135 -1.707 RESID 50 (C): CB 45.270 45.270 28.023 17.247 RESID 50 (C): H 8.854 8.854 8.908 -0.054 RESID 51 (I): N 124.038 124.038 122.776 1.262 RESID 51 (I): HA 4.510 4.510 4.677 -0.167 RESID 51 (I): C 174.775 174.775 174.557 0.218 RESID 51 (I): CA 59.300 59.300 60.086 -0.785 RESID 51 (I): CB 39.603 39.603 40.423 -0.820 RESID 51 (I): H 8.934 8.934 8.246 0.688 RESID 52 (D): N 127.393 127.393 123.891 3.502 RESID 52 (D): HA 3.745 3.745 3.773 -0.028 RESID 52 (D): CA 51.890 51.890 51.276 0.614 RESID 52 (D): CB 43.162 43.162 42.123 1.039 RESID 52 (D): H 8.098 8.098 7.858 0.240 RESID 53 (P): HA 4.085 4.085 4.036 0.049 RESID 53 (P): C 176.500 176.500 175.924 0.576 RESID 53 (P): CA 64.510 64.510 63.473 1.037 RESID 53 (P): CB 32.272 32.272 31.738 0.534 RESID 54 (K): N 116.899 116.899 117.679 -0.780 RESID 54 (K): HA 4.205 4.205 4.279 -0.074 RESID 54 (K): C 176.791 176.791 177.154 -0.363 RESID 54 (K): CA 55.700 55.700 55.601 0.099 RESID 54 (K): CB 30.800 30.800 32.939 -2.139 RESID 54 (K): H 8.129 8.129 7.812 0.317 RESID 55 (C): N 119.988 119.988 118.504 1.484 RESID 55 (C): HA 4.397 4.397 4.447 -0.050 RESID 55 (C): CA 57.075 57.075 57.500 -0.425 RESID 55 (C): CB 41.544 41.544 28.171 13.373 RESID 55 (C): H 7.989 7.989 7.423 0.566 RESID 56 (K): HA 4.127 4.127 4.489 -0.362 RESID 56 (K): C 178.326 178.326 178.711 -0.385 RESID 56 (K): CA 60.600 60.600 58.064 2.536 RESID 56 (K): CB 32.800 32.800 33.370 -0.570 RESID 57 (W): N 114.860 114.860 118.364 -3.504 RESID 57 (W): HA 4.905 4.905 4.773 0.132 RESID 57 (W): C 177.803 177.803 177.268 0.535 RESID 57 (W): CA 56.240 56.240 57.722 -1.482 RESID 57 (W): CB 28.925 28.925 28.137 0.788 RESID 57 (W): H 7.274 7.274 7.678 -0.404 RESID 58 (C): N 121.960 121.960 117.722 4.238 RESID 58 (C): HA 3.917 3.917 3.651 0.266 RESID 58 (C): C 175.480 175.480 177.160 -1.680 RESID 58 (C): CA 64.835 64.835 60.399 4.436 RESID 58 (C): CB 36.367 36.367 25.017 11.350 RESID 58 (C): H 7.780 7.780 7.422 0.358 RESID 59 (Q): N 119.203 119.203 120.111 -0.908 RESID 59 (Q): HA 3.947 3.947 3.949 -0.002 RESID 59 (Q): C 178.152 178.152 178.659 -0.507 RESID 59 (Q): CA 59.663 59.663 59.380 0.283 RESID 59 (Q): CB 27.972 27.972 27.688 0.284 RESID 59 (Q): H 8.073 8.073 7.880 0.193 RESID 60 (E): N 118.831 118.831 119.110 -0.279 RESID 60 (E): HA 4.121 4.121 4.097 0.024 RESID 60 (E): C 178.367 178.367 179.032 -0.665 RESID 60 (E): CA 59.340 59.340 58.967 0.373 RESID 60 (E): CB 29.896 29.896 29.174 0.722 RESID 60 (E): H 8.085 8.085 8.058 0.027 RESID 61 (Y): N 118.802 118.802 121.141 -2.339 RESID 61 (Y): HA 4.330 4.330 4.313 0.017 RESID 61 (Y): C 177.629 177.629 177.370 0.259 RESID 61 (Y): CA 61.281 61.281 61.173 0.108 RESID 61 (Y): CB 38.956 38.956 38.591 0.365 RESID 61 (Y): H 7.666 7.666 7.533 0.133 RESID 62 (L): N 119.351 119.351 119.643 -0.292 RESID 62 (L): HA 3.867 3.867 3.665 0.202 RESID 62 (L): C 178.724 178.724 179.257 -0.533 RESID 62 (L): CA 57.619 57.619 57.937 -0.318 RESID 62 (L): CB 42.190 42.190 41.558 0.632 RESID 62 (L): H 8.275 8.275 8.275 -0.000 RESID 63 (E): N 118.049 118.049 118.307 -0.258 RESID 63 (E): HA 3.997 3.997 4.017 -0.020 RESID 63 (E): C 178.649 178.649 179.241 -0.592 RESID 63 (E): CA 59.143 59.143 59.119 0.024 RESID 63 (E): CB 29.896 29.896 29.001 0.895 RESID 63 (E): H 8.066 8.066 7.827 0.239 RESID 64 (K): N 117.297 117.297 118.352 -1.055 RESID 64 (K): HA 4.228 4.228 4.238 -0.010 RESID 64 (K): C 178.085 178.085 178.728 -0.643 RESID 64 (K): CA 57.820 57.820 57.826 -0.006 RESID 64 (K): CB 32.808 32.808 32.197 0.611 RESID 64 (K): H 7.572 7.572 7.602 -0.030 RESID 65 (A): N 121.570 121.570 122.779 -1.209 RESID 65 (A): HA 4.174 4.174 4.143 0.031 RESID 65 (A): C 178.707 178.707 179.130 -0.423 RESID 65 (A): CA 53.800 53.800 54.323 -0.523 RESID 65 (A): CB 19.534 19.534 17.898 1.636 RESID 65 (A): H 7.964 7.964 7.588 0.376 RESID 66 (L): N 117.399 117.399 117.222 0.177 RESID 66 (L): HA 4.325 4.325 4.098 0.227 RESID 66 (L): C 177.264 177.264 178.148 -0.884 RESID 66 (L): CA 55.457 55.457 55.898 -0.441 RESID 66 (L): CB 42.500 42.500 41.122 1.378 RESID 66 (L): H 7.888 7.888 7.641 0.247 RESID 67 (N): N 118.846 118.846 118.728 0.118 RESID 67 (N): HA 4.770 4.770 4.587 0.183 RESID 67 (N): C 174.094 174.094 175.430 -1.336 RESID 67 (N): CA 53.434 53.434 54.871 -1.437 RESID 67 (N): CB 39.279 39.279 39.258 0.021 RESID 67 (N): H 7.959 7.959 7.632 0.327 N HA C CA CB H RESID 1 (K): -1.562 -0.087 ----- 0.266 -0.111 0.299 RESID 2 (P): ----- 0.032 -0.140 0.104 0.022 ----- RESID 3 (V): 2.946 0.566 0.058 -1.445 2.263 0.225 RESID 4 (S): 5.923 0.250 0.477 -0.750 0.901 0.395 RESID 5 (L): 9.945 -0.389 2.190 0.864 -0.555 0.159 RESID 6 (S): -0.778 -0.493 0.799 0.000 -0.225 0.593 RESID 7 (Y): -1.283 -0.312 1.752 1.880 -0.109 -0.230 RESID 8 (R): 0.606 0.115 0.663 0.326 1.281 -0.232 RESID 9 (C): -3.163 0.865 ----- -3.881 13.933 -0.295 RESID 10 (P): ----- 0.061 0.954 0.675 0.467 ----- RESID 11 (C): -5.447 0.113 ----- -4.921 13.973 0.266 RESID 12 (R): ----- -0.031 0.155 0.422 0.193 ----- RESID 13 (F): -2.153 0.403 -0.461 -0.768 0.567 -0.355 RESID 14 (F): 0.031 0.166 0.129 0.619 0.717 0.213 RESID 15 (E): 1.083 -0.129 0.619 1.627 -1.680 0.063 RESID 16 (S): 1.239 0.160 0.456 0.617 1.492 0.230 RESID 17 (H): 0.177 -0.092 0.616 1.618 0.222 0.377 RESID 18 (V): 0.498 0.032 0.282 -0.575 1.036 0.043 RESID 19 (A): 2.947 -0.190 1.081 1.435 -1.926 0.340 RESID 20 (R): 2.612 -0.141 1.680 0.616 -0.185 0.202 RESID 21 (A): -1.479 -0.066 0.723 0.084 -0.311 0.422 RESID 22 (N): -0.332 0.239 0.968 -0.250 0.812 -0.144 RESID 23 (V): 4.430 -0.538 -0.679 2.123 -1.450 0.436 RESID 24 (K): 1.672 -0.023 -1.258 -0.169 1.468 0.966 RESID 25 (H): -3.113 -0.157 0.692 -0.702 -0.036 0.305 RESID 26 (L): -2.911 -0.181 0.128 2.049 -0.500 -0.318 RESID 27 (K): 2.927 0.129 -0.695 0.237 0.886 0.335 RESID 28 (I): -3.356 0.154 1.002 -0.089 0.053 -0.100 RESID 29 (L): -4.126 0.136 0.470 1.287 2.917 0.088 RESID 30 (N): 2.472 0.310 -0.475 1.359 2.223 0.697 RESID 31 (T): 4.943 0.062 ----- 0.217 0.465 0.810 RESID 32 (P): ----- -0.101 0.046 0.218 0.115 ----- RESID 33 (N): -3.061 -0.213 -0.972 -0.015 0.033 -0.019 RESID 34 (C): -1.630 0.399 -0.683 -4.263 15.590 0.126 RESID 35 (A): 5.214 -0.183 2.274 0.785 -1.330 0.130 RESID 36 (L): 0.614 -0.391 0.652 2.244 0.829 -0.242 RESID 37 (Q): -3.181 0.080 -0.263 -0.007 -0.523 -0.469 RESID 38 (I): 0.801 0.287 -0.061 1.991 1.633 0.397 RESID 39 (V): -3.261 0.627 0.685 -0.302 1.502 0.195 RESID 40 (A): -3.380 -0.014 0.142 0.477 0.952 -0.051 RESID 41 (R): -1.335 0.198 1.261 0.812 0.318 -0.384 RESID 42 (L): -1.312 0.084 0.474 -1.229 -0.389 -0.030 RESID 43 (K): -6.043 -0.268 0.947 0.375 1.088 -0.230 RESID 44 (N): -2.493 -0.125 -0.342 0.832 -0.414 0.425 RESID 45 (N): -3.286 0.089 0.771 0.116 0.200 -0.675 RESID 46 (N): 1.879 0.101 1.283 0.328 1.818 -0.538 RESID 47 (R): 2.889 -0.330 1.049 2.394 -0.235 0.108 RESID 48 (Q): 0.417 -0.092 0.747 0.580 0.721 0.215 RESID 49 (V): -4.486 0.246 0.900 -1.031 -0.174 0.268 RESID 50 (C): -1.999 0.073 -1.180 -1.707 17.247 -0.054 RESID 51 (I): 1.262 -0.167 0.218 -0.785 -0.820 0.688 RESID 52 (D): 3.502 -0.028 ----- 0.614 1.039 0.240 RESID 53 (P): ----- 0.049 0.576 1.037 0.534 ----- RESID 54 (K): -0.780 -0.074 -0.363 0.099 -2.139 0.317 RESID 55 (C): 1.484 -0.050 ----- -0.425 13.373 0.566 RESID 56 (K): ----- -0.362 -0.385 2.536 -0.570 ----- RESID 57 (W): -3.504 0.132 0.535 -1.482 0.788 -0.404 RESID 58 (C): 4.238 0.266 -1.680 4.436 11.350 0.358 RESID 59 (Q): -0.908 -0.002 -0.507 0.283 0.284 0.193 RESID 60 (E): -0.279 0.024 -0.665 0.373 0.722 0.027 RESID 61 (Y): -2.339 0.017 0.259 0.108 0.365 0.133 RESID 62 (L): -0.292 0.202 -0.533 -0.318 0.632 -0.000 RESID 63 (E): -0.258 -0.020 -0.592 0.024 0.895 0.239 RESID 64 (K): -1.055 -0.010 -0.643 -0.006 0.611 -0.030 RESID 65 (A): -1.209 0.031 -0.423 -0.523 1.636 0.376 RESID 66 (L): 0.177 0.227 -0.884 -0.441 1.378 0.247 RESID 67 (N): 0.118 0.183 -1.336 -1.437 0.021 0.327 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 61 Average Difference: 0.143 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 68 Average Difference: -0.029 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 62 Average Difference: -0.242 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 68 Average Difference: -0.171 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 4.381 ppm Count: 68 Average Difference: -1.592 +/- 4.112 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 61 Average Difference: -0.135 +/- 0.331 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.842 -0.341 RESID 0 (M): C 176.102 176.102 175.413 0.689 RESID 0 (M): CA 55.781 55.781 54.426 1.355 RESID 0 (M): CB 33.455 33.455 32.650 0.805 RESID 1 (K): N 124.708 124.708 124.761 -0.053 RESID 1 (K): HA 4.638 4.638 4.890 -0.252 RESID 1 (K): CA 54.486 54.486 53.873 0.613 RESID 1 (K): CB 32.808 32.808 31.013 1.795 RESID 1 (K): H 8.503 8.503 8.285 0.218 RESID 2 (P): HA 4.484 4.484 4.387 0.097 RESID 2 (P): C 177.031 177.031 176.393 0.638 RESID 2 (P): CA 63.200 63.200 62.738 0.462 RESID 2 (P): CB 32.161 32.161 31.994 0.168 RESID 3 (V): N 120.641 120.641 117.599 3.042 RESID 3 (V): HA 4.119 4.119 3.806 0.313 RESID 3 (V): C 176.393 176.393 175.671 0.722 RESID 3 (V): CA 62.495 62.495 62.346 0.149 RESID 3 (V): CB 33.100 33.100 31.650 1.450 RESID 3 (V): H 8.290 8.290 8.142 0.148 RESID 4 (S): N 119.097 119.097 120.386 -1.289 RESID 4 (S): HA 4.470 4.470 4.550 -0.080 RESID 4 (S): C 174.617 174.617 174.843 -0.226 RESID 4 (S): CA 58.369 58.369 58.219 0.150 RESID 4 (S): CB 64.187 64.187 63.846 0.341 RESID 4 (S): H 8.349 8.349 8.248 0.101 RESID 5 (L): N 124.723 124.723 122.864 1.859 RESID 5 (L): HA 4.380 4.380 4.230 0.150 RESID 5 (L): C 177.355 177.355 176.866 0.489 RESID 5 (L): CA 55.388 55.388 54.576 0.812 RESID 5 (L): CB 42.515 42.515 42.498 0.017 RESID 5 (L): H 8.339 8.339 8.324 0.015 RESID 6 (S): N 115.926 115.926 118.095 -2.169 RESID 6 (S): HA 4.414 4.414 4.533 -0.119 RESID 6 (S): C 174.235 174.235 174.127 0.108 RESID 6 (S): CA 58.369 58.369 58.669 -0.299 RESID 6 (S): CB 64.187 64.187 63.119 1.068 RESID 6 (S): H 8.199 8.199 8.769 -0.570 RESID 7 (Y): N 122.124 122.124 117.420 4.704 RESID 7 (Y): HA 4.576 4.576 4.678 -0.102 RESID 7 (Y): C 175.530 175.530 173.809 1.721 RESID 7 (Y): CA 58.008 58.008 57.246 0.762 RESID 7 (Y): CB 38.969 38.969 38.692 0.277 RESID 7 (Y): H 8.049 8.049 7.576 0.473 RESID 8 (R): N 121.947 121.947 119.647 2.300 RESID 8 (R): HA 4.326 4.326 4.420 -0.094 RESID 8 (R): C 175.845 175.845 174.777 1.068 RESID 8 (R): CA 56.104 56.104 54.096 2.008 RESID 8 (R): CB 31.100 31.100 32.114 -1.014 RESID 8 (R): H 8.177 8.177 8.242 -0.065 RESID 9 (C): N 120.943 120.943 120.892 0.051 RESID 9 (C): HA 4.954 4.954 4.360 0.594 RESID 9 (C): CA 53.127 53.127 57.970 -4.843 RESID 9 (C): CB 40.218 40.218 26.052 14.166 RESID 9 (C): H 8.173 8.173 8.495 -0.322 RESID 10 (P): HA 4.352 4.352 4.279 0.073 RESID 10 (P): C 177.347 177.347 176.022 1.325 RESID 10 (P): CA 64.859 64.859 64.388 0.471 RESID 10 (P): CB 32.508 32.508 31.948 0.560 RESID 11 (C): N 114.096 114.096 111.525 2.571 RESID 11 (C): HA 4.725 4.725 4.710 0.015 RESID 11 (C): CA 53.429 53.429 57.406 -3.977 RESID 11 (C): CB 39.279 39.279 30.367 8.912 RESID 11 (C): H 8.232 8.232 7.922 0.310 RESID 12 (R): HA 4.069 4.069 3.944 0.125 RESID 12 (R): C 175.106 175.106 174.669 0.437 RESID 12 (R): CA 57.000 57.000 56.706 0.294 RESID 12 (R): CB 31.500 31.500 30.432 1.068 RESID 13 (F): N 116.259 116.259 118.578 -2.319 RESID 13 (F): HA 4.630 4.630 4.217 0.413 RESID 13 (F): C 174.227 174.227 174.356 -0.129 RESID 13 (F): CA 55.971 55.971 57.514 -1.543 RESID 13 (F): CB 41.059 41.059 39.791 1.268 RESID 13 (F): H 7.572 7.572 7.681 -0.109 RESID 14 (F): N 119.623 119.623 119.932 -0.309 RESID 14 (F): HA 4.936 4.936 4.774 0.162 RESID 14 (F): C 175.496 175.496 174.654 0.842 RESID 14 (F): CA 56.147 56.147 55.909 0.238 RESID 14 (F): CB 41.544 41.544 41.773 -0.229 RESID 14 (F): H 8.450 8.450 8.119 0.331 RESID 15 (E): N 122.147 122.147 122.892 -0.745 RESID 15 (E): HA 4.635 4.635 4.613 0.022 RESID 15 (E): C 176.990 176.990 177.748 -0.758 RESID 15 (E): CA 55.780 55.780 55.350 0.430 RESID 15 (E): CB 31.109 31.109 31.523 -0.414 RESID 15 (E): H 8.956 8.956 9.100 -0.144 RESID 16 (S): N 119.943 119.943 122.153 -2.210 RESID 16 (S): HA 4.598 4.598 4.201 0.397 RESID 16 (S): C 174.385 174.385 174.486 -0.101 RESID 16 (S): CA 59.799 59.799 60.772 -0.973 RESID 16 (S): CB 64.517 64.517 63.126 1.391 RESID 16 (S): H 8.943 8.943 8.924 0.019 RESID 17 (H): N 119.124 119.124 117.713 1.411 RESID 17 (H): HA 4.700 4.700 4.856 -0.156 RESID 17 (H): C 174.567 174.567 173.370 1.197 RESID 17 (H): CA 56.751 56.751 54.145 2.606 RESID 17 (H): CB 29.896 29.896 29.257 0.639 RESID 17 (H): H 8.649 8.649 8.024 0.625 RESID 18 (V): N 121.960 121.960 124.267 -2.307 RESID 18 (V): HA 4.157 4.157 4.204 -0.047 RESID 18 (V): C 175.140 175.140 174.771 0.369 RESID 18 (V): CA 61.928 61.928 62.009 -0.081 RESID 18 (V): CB 33.700 33.700 33.170 0.530 RESID 18 (V): H 7.876 7.876 8.409 -0.533 RESID 19 (A): N 132.226 132.226 130.020 2.206 RESID 19 (A): HA 4.515 4.515 4.836 -0.321 RESID 19 (A): C 178.060 178.060 177.567 0.493 RESID 19 (A): CA 51.500 51.500 50.356 1.144 RESID 19 (A): CB 18.884 18.884 20.211 -1.327 RESID 19 (A): H 8.843 8.843 8.942 -0.099 RESID 20 (R): N 125.791 125.791 124.184 1.607 RESID 20 (R): HA 2.837 2.837 2.967 -0.130 RESID 20 (R): C 178.459 178.459 177.130 1.329 RESID 20 (R): CA 58.639 58.639 58.420 0.219 RESID 20 (R): CB 28.925 28.925 29.283 -0.358 RESID 20 (R): H 8.196 8.196 8.420 -0.224 RESID 21 (A): N 117.396 117.396 119.460 -2.064 RESID 21 (A): HA 4.082 4.082 4.109 -0.027 RESID 21 (A): C 177.745 177.745 177.105 0.640 RESID 21 (A): CA 53.809 53.809 53.617 0.192 RESID 21 (A): CB 18.884 18.884 18.906 -0.022 RESID 21 (A): H 8.309 8.309 8.096 0.213 RESID 22 (N): N 113.201 113.201 113.366 -0.165 RESID 22 (N): HA 4.974 4.974 4.677 0.297 RESID 22 (N): C 174.999 174.999 174.507 0.492 RESID 22 (N): CA 52.590 52.590 53.147 -0.557 RESID 22 (N): CB 39.900 39.900 39.347 0.553 RESID 22 (N): H 7.796 7.796 7.987 -0.191 RESID 23 (V): N 117.829 117.829 113.870 3.959 RESID 23 (V): HA 4.488 4.488 4.798 -0.310 RESID 23 (V): C 174.393 174.393 174.895 -0.502 RESID 23 (V): CA 62.250 62.250 60.708 1.542 RESID 23 (V): CB 33.700 33.700 34.452 -0.752 RESID 23 (V): H 7.477 7.477 6.949 0.528 RESID 24 (K): N 123.962 123.962 122.364 1.598 RESID 24 (K): HA 4.480 4.480 4.524 -0.044 RESID 24 (K): C 175.090 175.090 176.999 -1.909 RESID 24 (K): CA 56.104 56.104 56.225 -0.121 RESID 24 (K): CB 35.396 35.396 33.313 2.083 RESID 24 (K): H 9.276 9.276 8.752 0.524 RESID 25 (H): N 115.921 115.921 118.211 -2.290 RESID 25 (H): HA 4.703 4.703 4.700 0.003 RESID 25 (H): C 173.364 173.364 172.375 0.989 RESID 25 (H): CA 55.781 55.781 55.655 0.126 RESID 25 (H): CB 32.161 32.161 32.841 -0.680 RESID 25 (H): H 7.964 7.964 7.666 0.298 RESID 26 (L): N 122.215 122.215 125.260 -3.045 RESID 26 (L): HA 4.968 4.968 4.647 0.321 RESID 26 (L): C 175.720 175.720 174.625 1.095 RESID 26 (L): CA 55.457 55.457 53.438 2.019 RESID 26 (L): CB 45.594 45.594 45.576 0.018 RESID 26 (L): H 8.076 8.076 8.308 -0.232 RESID 27 (K): N 122.738 122.738 123.731 -0.993 RESID 27 (K): HA 4.769 4.769 4.708 0.061 RESID 27 (K): C 173.953 173.953 174.404 -0.451 RESID 27 (K): CA 55.130 55.130 54.321 0.809 RESID 27 (K): CB 36.300 36.300 35.827 0.473 RESID 27 (K): H 9.113 9.113 8.819 0.294 RESID 28 (I): N 122.212 122.212 124.081 -1.869 RESID 28 (I): HA 4.776 4.776 4.815 -0.039 RESID 28 (I): C 175.895 175.895 174.971 0.924 RESID 28 (I): CA 60.200 60.200 59.796 0.404 RESID 28 (I): CB 39.200 39.200 39.730 -0.530 RESID 28 (I): H 8.535 8.535 8.688 -0.153 RESID 29 (L): N 128.977 128.977 131.898 -2.921 RESID 29 (L): HA 4.715 4.715 4.585 0.130 RESID 29 (L): C 175.438 175.438 174.942 0.496 RESID 29 (L): CA 54.100 54.100 53.760 0.340 RESID 29 (L): CB 44.132 44.132 40.069 4.063 RESID 29 (L): H 9.137 9.137 8.951 0.186 RESID 30 (N): N 124.331 124.331 124.605 -0.274 RESID 30 (N): HA 5.145 5.145 4.836 0.309 RESID 30 (N): C 174.335 174.335 174.179 0.156 RESID 30 (N): CA 52.413 52.413 52.459 -0.046 RESID 30 (N): CB 39.600 39.600 38.587 1.013 RESID 30 (N): H 8.824 8.824 8.149 0.675 RESID 31 (T): N 118.685 118.685 117.299 1.386 RESID 31 (T): HA 4.796 4.796 4.876 -0.080 RESID 31 (T): CA 59.600 59.600 59.073 0.527 RESID 31 (T): CB 70.459 70.459 69.033 1.426 RESID 31 (T): H 8.456 8.456 7.812 0.644 RESID 32 (P): HA 4.290 4.290 4.312 -0.022 RESID 32 (P): C 177.197 177.197 177.439 -0.242 RESID 32 (P): CA 64.841 64.841 64.666 0.175 RESID 32 (P): CB 32.170 32.170 32.012 0.158 RESID 33 (N): N 112.484 112.484 113.957 -1.473 RESID 33 (N): HA 4.482 4.482 4.670 -0.188 RESID 33 (N): C 174.526 174.526 174.502 0.024 RESID 33 (N): CA 54.945 54.945 52.776 2.169 RESID 33 (N): CB 38.632 38.632 39.036 -0.404 RESID 33 (N): H 8.470 8.470 8.649 -0.179 RESID 34 (C): N 116.720 116.720 117.068 -0.348 RESID 34 (C): HA 4.927 4.927 4.605 0.322 RESID 34 (C): C 173.762 173.762 172.539 1.223 RESID 34 (C): CA 54.810 54.810 57.357 -2.547 RESID 34 (C): CB 44.100 44.100 30.532 13.568 RESID 34 (C): H 7.663 7.663 7.472 0.191 RESID 35 (A): N 125.254 125.254 123.163 2.091 RESID 35 (A): HA 4.297 4.297 4.428 -0.131 RESID 35 (A): C 176.882 176.882 176.457 0.425 RESID 35 (A): CA 52.413 52.413 51.706 0.707 RESID 35 (A): CB 18.968 18.968 19.739 -0.771 RESID 35 (A): H 8.449 8.449 8.291 0.158 RESID 36 (L): N 122.078 122.078 122.103 -0.025 RESID 36 (L): HA 4.401 4.401 4.705 -0.304 RESID 36 (L): C 176.442 176.442 176.405 0.037 RESID 36 (L): CA 56.751 56.751 54.880 1.871 RESID 36 (L): CB 42.465 42.465 42.507 -0.042 RESID 36 (L): H 8.073 8.073 8.247 -0.174 RESID 37 (Q): N 121.790 121.790 124.385 -2.595 RESID 37 (Q): HA 4.748 4.748 4.725 0.023 RESID 37 (Q): C 173.804 173.804 174.725 -0.921 RESID 37 (Q): CA 54.400 54.400 54.018 0.382 RESID 37 (Q): CB 32.463 32.463 32.547 -0.084 RESID 37 (Q): H 8.397 8.397 8.490 -0.093 RESID 38 (I): N 123.702 123.702 121.650 2.052 RESID 38 (I): HA 4.745 4.745 4.586 0.159 RESID 38 (I): C 174.808 174.808 175.087 -0.279 RESID 38 (I): CA 60.950 60.950 59.031 1.919 RESID 38 (I): CB 39.600 39.600 38.313 1.287 RESID 38 (I): H 9.213 9.213 8.563 0.650 RESID 39 (V): N 125.930 125.930 128.712 -2.782 RESID 39 (V): HA 5.016 5.016 4.731 0.285 RESID 39 (V): C 174.741 174.741 173.911 0.830 RESID 39 (V): CA 60.950 60.950 60.956 -0.006 RESID 39 (V): CB 34.426 34.426 33.784 0.642 RESID 39 (V): H 9.056 9.056 8.840 0.216 RESID 40 (A): N 127.551 127.551 130.074 -2.523 RESID 40 (A): HA 5.332 5.332 5.098 0.234 RESID 40 (A): C 175.948 175.948 175.208 0.740 RESID 40 (A): CA 50.280 50.280 50.095 0.185 RESID 40 (A): CB 24.063 24.063 23.522 0.541 RESID 40 (A): H 9.335 9.335 9.424 -0.089 RESID 41 (R): N 118.658 118.658 120.571 -1.913 RESID 41 (R): HA 5.219 5.219 5.382 -0.163 RESID 41 (R): C 176.310 176.310 175.476 0.834 RESID 41 (R): CA 54.100 54.100 53.101 0.999 RESID 41 (R): CB 32.428 32.428 31.396 1.032 RESID 41 (R): H 8.511 8.511 9.077 -0.566 RESID 42 (L): N 125.307 125.307 127.055 -1.748 RESID 42 (L): HA 4.926 4.926 4.694 0.232 RESID 42 (L): C 178.475 178.475 176.729 1.746 RESID 42 (L): CA 54.329 54.329 55.050 -0.721 RESID 42 (L): CB 41.497 41.497 43.562 -2.065 RESID 42 (L): H 9.038 9.038 8.931 0.107 RESID 43 (K): N 120.597 120.597 125.069 -4.472 RESID 43 (K): HA 3.833 3.833 3.865 -0.032 RESID 43 (K): C 178.342 178.342 178.657 -0.315 RESID 43 (K): CA 59.340 59.340 60.174 -0.834 RESID 43 (K): CB 33.445 33.445 32.434 1.010 RESID 43 (K): H 8.480 8.480 8.736 -0.256 RESID 44 (N): N 114.812 114.812 115.773 -0.961 RESID 44 (N): HA 4.476 4.476 4.545 -0.069 RESID 44 (N): C 176.032 176.032 176.376 -0.344 RESID 44 (N): CA 55.780 55.780 55.283 0.497 RESID 44 (N): CB 37.507 37.507 37.512 -0.005 RESID 44 (N): H 8.725 8.725 8.497 0.228 RESID 45 (N): N 115.093 115.093 116.926 -1.833 RESID 45 (N): HA 4.738 4.738 4.679 0.059 RESID 45 (N): C 175.513 175.513 174.832 0.681 RESID 45 (N): CA 52.769 52.769 52.435 0.334 RESID 45 (N): CB 39.211 39.211 38.871 0.340 RESID 45 (N): H 7.519 7.519 8.014 -0.495 RESID 46 (N): N 116.121 116.121 113.972 2.149 RESID 46 (N): HA 4.669 4.669 4.406 0.263 RESID 46 (N): C 174.816 174.816 174.315 0.501 RESID 46 (N): CA 54.800 54.800 54.856 -0.056 RESID 46 (N): CB 39.279 39.279 36.693 2.586 RESID 46 (N): H 8.033 8.033 7.802 0.231 RESID 47 (R): N 119.917 119.917 118.006 1.911 RESID 47 (R): HA 4.253 4.253 4.391 -0.138 RESID 47 (R): C 175.845 175.845 175.957 -0.112 RESID 47 (R): CA 57.084 57.084 55.384 1.700 RESID 47 (R): CB 31.785 31.785 31.030 0.755 RESID 47 (R): H 7.981 7.981 7.664 0.317 RESID 48 (Q): N 123.497 123.497 121.278 2.219 RESID 48 (Q): HA 5.242 5.242 5.105 0.137 RESID 48 (Q): C 175.629 175.629 174.985 0.644 RESID 48 (Q): CA 55.780 55.780 55.141 0.639 RESID 48 (Q): CB 31.190 31.190 30.162 1.028 RESID 48 (Q): H 8.737 8.737 8.531 0.206 RESID 49 (V): N 119.819 119.819 125.887 -6.068 RESID 49 (V): HA 4.773 4.773 4.606 0.167 RESID 49 (V): C 174.235 174.235 173.807 0.428 RESID 49 (V): CA 59.266 59.266 59.721 -0.455 RESID 49 (V): CB 36.000 36.000 35.865 0.135 RESID 49 (V): H 9.150 9.150 9.270 -0.120 RESID 50 (C): N 120.721 120.721 125.061 -4.340 RESID 50 (C): HA 5.653 5.653 5.616 0.037 RESID 50 (C): C 174.078 174.078 175.128 -1.050 RESID 50 (C): CA 56.428 56.428 57.747 -1.319 RESID 50 (C): CB 45.270 45.270 28.204 17.066 RESID 50 (C): H 8.854 8.854 8.938 -0.084 RESID 51 (I): N 124.038 124.038 122.787 1.251 RESID 51 (I): HA 4.510 4.510 4.518 -0.008 RESID 51 (I): C 174.775 174.775 174.640 0.135 RESID 51 (I): CA 59.300 59.300 60.327 -1.027 RESID 51 (I): CB 39.603 39.603 40.536 -0.933 RESID 51 (I): H 8.934 8.934 8.963 -0.029 RESID 52 (D): N 127.393 127.393 124.205 3.188 RESID 52 (D): HA 3.745 3.745 4.201 -0.456 RESID 52 (D): CA 51.890 51.890 51.277 0.613 RESID 52 (D): CB 43.162 43.162 42.753 0.409 RESID 52 (D): H 8.098 8.098 8.066 0.032 RESID 53 (P): HA 4.085 4.085 4.170 -0.085 RESID 53 (P): C 176.500 176.500 176.134 0.366 RESID 53 (P): CA 64.510 64.510 63.563 0.947 RESID 53 (P): CB 32.272 32.272 31.439 0.833 RESID 54 (K): N 116.899 116.899 117.140 -0.241 RESID 54 (K): HA 4.205 4.205 4.363 -0.158 RESID 54 (K): C 176.791 176.791 177.157 -0.366 RESID 54 (K): CA 55.700 55.700 55.824 -0.124 RESID 54 (K): CB 30.800 30.800 32.481 -1.681 RESID 54 (K): H 8.129 8.129 8.210 -0.081 RESID 55 (C): N 119.988 119.988 118.040 1.948 RESID 55 (C): HA 4.397 4.397 4.481 -0.084 RESID 55 (C): CA 57.075 57.075 56.471 0.604 RESID 55 (C): CB 41.544 41.544 28.484 13.060 RESID 55 (C): H 7.989 7.989 7.416 0.573 RESID 56 (K): HA 4.127 4.127 4.175 -0.048 RESID 56 (K): C 178.326 178.326 178.536 -0.210 RESID 56 (K): CA 60.600 60.600 58.758 1.842 RESID 56 (K): CB 32.800 32.800 33.142 -0.342 RESID 57 (W): N 114.860 114.860 118.400 -3.540 RESID 57 (W): HA 4.905 4.905 4.558 0.347 RESID 57 (W): C 177.803 177.803 177.434 0.369 RESID 57 (W): CA 56.240 56.240 58.715 -2.475 RESID 57 (W): CB 28.925 28.925 27.944 0.981 RESID 57 (W): H 7.274 7.274 8.106 -0.832 RESID 58 (C): N 121.960 121.960 116.946 5.014 RESID 58 (C): HA 3.917 3.917 4.212 -0.295 RESID 58 (C): C 175.480 175.480 177.195 -1.715 RESID 58 (C): CA 64.835 64.835 60.319 4.516 RESID 58 (C): CB 36.367 36.367 25.976 10.391 RESID 58 (C): H 7.780 7.780 7.494 0.286 RESID 59 (Q): N 119.203 119.203 119.093 0.110 RESID 59 (Q): HA 3.947 3.947 3.940 0.007 RESID 59 (Q): C 178.152 178.152 178.694 -0.542 RESID 59 (Q): CA 59.663 59.663 58.546 1.117 RESID 59 (Q): CB 27.972 27.972 27.635 0.337 RESID 59 (Q): H 8.073 8.073 7.887 0.186 RESID 60 (E): N 118.831 118.831 119.461 -0.630 RESID 60 (E): HA 4.121 4.121 4.182 -0.061 RESID 60 (E): C 178.367 178.367 178.762 -0.395 RESID 60 (E): CA 59.340 59.340 58.570 0.770 RESID 60 (E): CB 29.896 29.896 29.399 0.497 RESID 60 (E): H 8.085 8.085 7.840 0.245 RESID 61 (Y): N 118.802 118.802 121.524 -2.722 RESID 61 (Y): HA 4.330 4.330 4.251 0.079 RESID 61 (Y): C 177.629 177.629 177.528 0.101 RESID 61 (Y): CA 61.281 61.281 61.125 0.156 RESID 61 (Y): CB 38.956 38.956 38.295 0.661 RESID 61 (Y): H 7.666 7.666 7.865 -0.199 RESID 62 (L): N 119.351 119.351 119.329 0.022 RESID 62 (L): HA 3.867 3.867 3.156 0.711 RESID 62 (L): C 178.724 178.724 179.173 -0.449 RESID 62 (L): CA 57.619 57.619 57.654 -0.035 RESID 62 (L): CB 42.190 42.190 41.229 0.961 RESID 62 (L): H 8.275 8.275 8.529 -0.254 RESID 63 (E): N 118.049 118.049 117.502 0.547 RESID 63 (E): HA 3.997 3.997 3.969 0.028 RESID 63 (E): C 178.649 178.649 178.602 0.047 RESID 63 (E): CA 59.143 59.143 58.814 0.329 RESID 63 (E): CB 29.896 29.896 29.141 0.755 RESID 63 (E): H 8.066 8.066 7.603 0.463 RESID 64 (K): N 117.297 117.297 117.979 -0.682 RESID 64 (K): HA 4.228 4.228 4.239 -0.011 RESID 64 (K): C 178.085 178.085 178.928 -0.843 RESID 64 (K): CA 57.820 57.820 58.144 -0.324 RESID 64 (K): CB 32.808 32.808 32.551 0.257 RESID 64 (K): H 7.572 7.572 7.448 0.124 RESID 65 (A): N 121.570 121.570 123.153 -1.583 RESID 65 (A): HA 4.174 4.174 4.254 -0.080 RESID 65 (A): C 178.707 178.707 179.756 -1.049 RESID 65 (A): CA 53.800 53.800 54.487 -0.688 RESID 65 (A): CB 19.534 19.534 18.045 1.489 RESID 65 (A): H 7.964 7.964 8.349 -0.385 RESID 66 (L): N 117.399 117.399 118.326 -0.927 RESID 66 (L): HA 4.325 4.325 3.941 0.384 RESID 66 (L): C 177.264 177.264 178.140 -0.876 RESID 66 (L): CA 55.457 55.457 56.999 -1.542 RESID 66 (L): CB 42.500 42.500 41.689 0.811 RESID 66 (L): H 7.888 7.888 7.801 0.087 RESID 67 (N): N 118.846 118.846 115.339 3.507 RESID 67 (N): HA 4.770 4.770 4.842 -0.072 RESID 67 (N): C 174.094 174.094 174.023 0.071 RESID 67 (N): CA 53.434 53.434 52.629 0.805 RESID 67 (N): CB 39.279 39.279 39.049 0.230 RESID 67 (N): H 7.959 7.959 7.781 0.178 N HA C CA CB H RESID 1 (K): -0.053 -0.252 ----- 0.613 1.795 0.218 RESID 2 (P): ----- 0.097 0.638 0.462 0.168 ----- RESID 3 (V): 3.042 0.313 0.722 0.149 1.450 0.148 RESID 4 (S): -1.289 -0.080 -0.226 0.150 0.341 0.101 RESID 5 (L): 1.859 0.150 0.489 0.812 0.017 0.015 RESID 6 (S): -2.169 -0.119 0.108 -0.299 1.068 -0.570 RESID 7 (Y): 4.704 -0.102 1.721 0.762 0.277 0.473 RESID 8 (R): 2.300 -0.094 1.068 2.008 -1.014 -0.065 RESID 9 (C): 0.051 0.594 ----- -4.843 14.166 -0.322 RESID 10 (P): ----- 0.073 1.325 0.471 0.560 ----- RESID 11 (C): 2.571 0.015 ----- -3.977 8.912 0.310 RESID 12 (R): ----- 0.125 0.437 0.294 1.068 ----- RESID 13 (F): -2.319 0.413 -0.129 -1.543 1.268 -0.109 RESID 14 (F): -0.309 0.162 0.842 0.238 -0.229 0.331 RESID 15 (E): -0.745 0.022 -0.758 0.430 -0.414 -0.144 RESID 16 (S): -2.210 0.397 -0.101 -0.973 1.391 0.019 RESID 17 (H): 1.411 -0.156 1.197 2.606 0.639 0.625 RESID 18 (V): -2.307 -0.047 0.369 -0.081 0.530 -0.533 RESID 19 (A): 2.206 -0.321 0.493 1.144 -1.327 -0.099 RESID 20 (R): 1.607 -0.130 1.329 0.219 -0.358 -0.224 RESID 21 (A): -2.064 -0.027 0.640 0.192 -0.022 0.213 RESID 22 (N): -0.165 0.297 0.492 -0.557 0.553 -0.191 RESID 23 (V): 3.959 -0.310 -0.502 1.542 -0.752 0.528 RESID 24 (K): 1.598 -0.044 -1.909 -0.121 2.083 0.524 RESID 25 (H): -2.290 0.003 0.989 0.126 -0.680 0.298 RESID 26 (L): -3.045 0.321 1.095 2.019 0.018 -0.232 RESID 27 (K): -0.993 0.061 -0.451 0.809 0.473 0.294 RESID 28 (I): -1.869 -0.039 0.924 0.404 -0.530 -0.153 RESID 29 (L): -2.921 0.130 0.496 0.340 4.063 0.186 RESID 30 (N): -0.274 0.309 0.156 -0.046 1.013 0.675 RESID 31 (T): 1.386 -0.080 ----- 0.527 1.426 0.644 RESID 32 (P): ----- -0.022 -0.242 0.175 0.158 ----- RESID 33 (N): -1.473 -0.188 0.024 2.169 -0.404 -0.179 RESID 34 (C): -0.348 0.322 1.223 -2.547 13.568 0.191 RESID 35 (A): 2.091 -0.131 0.425 0.707 -0.771 0.158 RESID 36 (L): -0.025 -0.304 0.037 1.871 -0.042 -0.174 RESID 37 (Q): -2.595 0.023 -0.921 0.382 -0.084 -0.093 RESID 38 (I): 2.052 0.159 -0.279 1.919 1.287 0.650 RESID 39 (V): -2.782 0.285 0.830 -0.006 0.642 0.216 RESID 40 (A): -2.523 0.234 0.740 0.185 0.541 -0.089 RESID 41 (R): -1.913 -0.163 0.834 0.999 1.032 -0.566 RESID 42 (L): -1.748 0.232 1.746 -0.721 -2.065 0.107 RESID 43 (K): -4.472 -0.032 -0.315 -0.834 1.010 -0.256 RESID 44 (N): -0.961 -0.069 -0.344 0.497 -0.005 0.228 RESID 45 (N): -1.833 0.059 0.681 0.334 0.340 -0.495 RESID 46 (N): 2.149 0.263 0.501 -0.056 2.586 0.231 RESID 47 (R): 1.911 -0.138 -0.112 1.700 0.755 0.317 RESID 48 (Q): 2.219 0.137 0.644 0.639 1.028 0.206 RESID 49 (V): -6.068 0.167 0.428 -0.455 0.135 -0.120 RESID 50 (C): -4.340 0.037 -1.050 -1.319 17.066 -0.084 RESID 51 (I): 1.251 -0.008 0.135 -1.027 -0.933 -0.029 RESID 52 (D): 3.188 -0.456 ----- 0.613 0.409 0.032 RESID 53 (P): ----- -0.085 0.366 0.947 0.833 ----- RESID 54 (K): -0.241 -0.158 -0.366 -0.124 -1.681 -0.081 RESID 55 (C): 1.948 -0.084 ----- 0.604 13.060 0.573 RESID 56 (K): ----- -0.048 -0.210 1.842 -0.342 ----- RESID 57 (W): -3.540 0.347 0.369 -2.475 0.981 -0.832 RESID 58 (C): 5.014 -0.295 -1.715 4.516 10.391 0.286 RESID 59 (Q): 0.110 0.007 -0.542 1.117 0.337 0.186 RESID 60 (E): -0.630 -0.061 -0.395 0.770 0.497 0.245 RESID 61 (Y): -2.722 0.079 0.101 0.156 0.661 -0.199 RESID 62 (L): 0.022 0.711 -0.449 -0.035 0.961 -0.254 RESID 63 (E): 0.547 0.028 0.047 0.329 0.755 0.463 RESID 64 (K): -0.682 -0.011 -0.843 -0.324 0.257 0.124 RESID 65 (A): -1.583 -0.080 -1.049 -0.688 1.489 -0.385 RESID 66 (L): -0.927 0.384 -0.876 -1.542 0.811 0.087 RESID 67 (N): 3.507 -0.072 0.071 0.805 0.230 0.178 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 61 Average Difference: 0.225 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 68 Average Difference: -0.035 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.779 ppm Count: 62 Average Difference: -0.188 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 68 Average Difference: -0.241 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 4.031 ppm Count: 68 Average Difference: -1.533 +/- 3.755 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 61 Average Difference: -0.059 +/- 0.330 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.658 -0.157 RESID 0 (M): C 176.102 176.102 175.282 0.820 RESID 0 (M): CA 55.781 55.781 55.632 0.149 RESID 0 (M): CB 33.455 33.455 34.704 -1.249 RESID 1 (K): N 124.708 124.708 125.391 -0.683 RESID 1 (K): HA 4.638 4.638 4.618 0.020 RESID 1 (K): CA 54.486 54.486 54.207 0.279 RESID 1 (K): CB 32.808 32.808 32.570 0.238 RESID 1 (K): H 8.503 8.503 8.354 0.149 RESID 2 (P): HA 4.484 4.484 4.309 0.175 RESID 2 (P): C 177.031 177.031 175.758 1.273 RESID 2 (P): CA 63.200 63.200 63.757 -0.557 RESID 2 (P): CB 32.161 32.161 31.835 0.326 RESID 3 (V): N 120.641 120.641 123.774 -3.133 RESID 3 (V): HA 4.119 4.119 4.195 -0.076 RESID 3 (V): C 176.393 176.393 176.600 -0.207 RESID 3 (V): CA 62.495 62.495 63.621 -1.127 RESID 3 (V): CB 33.100 33.100 33.316 -0.216 RESID 3 (V): H 8.290 8.290 8.203 0.087 RESID 4 (S): N 119.097 119.097 116.435 2.662 RESID 4 (S): HA 4.470 4.470 4.525 -0.055 RESID 4 (S): C 174.617 174.617 175.071 -0.454 RESID 4 (S): CA 58.369 58.369 59.233 -0.864 RESID 4 (S): CB 64.187 64.187 62.606 1.581 RESID 4 (S): H 8.349 8.349 8.638 -0.289 RESID 5 (L): N 124.723 124.723 117.219 7.504 RESID 5 (L): HA 4.380 4.380 4.491 -0.111 RESID 5 (L): C 177.355 177.355 177.682 -0.327 RESID 5 (L): CA 55.388 55.388 56.174 -0.786 RESID 5 (L): CB 42.515 42.515 41.757 0.758 RESID 5 (L): H 8.339 8.339 7.607 0.732 RESID 6 (S): N 115.926 115.926 115.451 0.475 RESID 6 (S): HA 4.414 4.414 4.545 -0.131 RESID 6 (S): C 174.235 174.235 174.403 -0.168 RESID 6 (S): CA 58.369 58.369 56.256 2.113 RESID 6 (S): CB 64.187 64.187 61.750 2.437 RESID 6 (S): H 8.199 8.199 7.781 0.418 RESID 7 (Y): N 122.124 122.124 123.579 -1.455 RESID 7 (Y): HA 4.576 4.576 4.708 -0.132 RESID 7 (Y): C 175.530 175.530 175.908 -0.378 RESID 7 (Y): CA 58.008 58.008 58.336 -0.328 RESID 7 (Y): CB 38.969 38.969 38.759 0.210 RESID 7 (Y): H 8.049 8.049 7.602 0.447 RESID 8 (R): N 121.947 121.947 116.359 5.588 RESID 8 (R): HA 4.326 4.326 4.403 -0.077 RESID 8 (R): C 175.845 175.845 173.787 2.058 RESID 8 (R): CA 56.104 56.104 54.163 1.941 RESID 8 (R): CB 31.100 31.100 32.964 -1.864 RESID 8 (R): H 8.177 8.177 6.926 1.251 RESID 9 (C): N 120.943 120.943 120.915 0.028 RESID 9 (C): HA 4.954 4.954 4.555 0.399 RESID 9 (C): CA 53.127 53.127 57.281 -4.154 RESID 9 (C): CB 40.218 40.218 25.837 14.381 RESID 9 (C): H 8.173 8.173 8.406 -0.233 RESID 10 (P): HA 4.352 4.352 4.352 -0.000 RESID 10 (P): C 177.347 177.347 177.000 0.347 RESID 10 (P): CA 64.859 64.859 63.805 1.054 RESID 10 (P): CB 32.508 32.508 32.291 0.217 RESID 11 (C): N 114.096 114.096 116.318 -2.222 RESID 11 (C): HA 4.725 4.725 4.542 0.183 RESID 11 (C): CA 53.429 53.429 57.921 -4.492 RESID 11 (C): CB 39.279 39.279 25.301 13.978 RESID 11 (C): H 8.232 8.232 7.908 0.324 RESID 12 (R): HA 4.069 4.069 3.977 0.092 RESID 12 (R): C 175.106 175.106 174.764 0.342 RESID 12 (R): CA 57.000 57.000 56.682 0.318 RESID 12 (R): CB 31.500 31.500 31.194 0.306 RESID 13 (F): N 116.259 116.259 118.086 -1.827 RESID 13 (F): HA 4.630 4.630 4.424 0.206 RESID 13 (F): C 174.227 174.227 174.035 0.192 RESID 13 (F): CA 55.971 55.971 56.563 -0.592 RESID 13 (F): CB 41.059 41.059 41.240 -0.181 RESID 13 (F): H 7.572 7.572 7.728 -0.156 RESID 14 (F): N 119.623 119.623 119.397 0.226 RESID 14 (F): HA 4.936 4.936 4.686 0.250 RESID 14 (F): C 175.496 175.496 175.348 0.148 RESID 14 (F): CA 56.147 56.147 56.713 -0.566 RESID 14 (F): CB 41.544 41.544 41.143 0.401 RESID 14 (F): H 8.450 8.450 8.459 -0.009 RESID 15 (E): N 122.147 122.147 121.192 0.955 RESID 15 (E): HA 4.635 4.635 4.736 -0.101 RESID 15 (E): C 176.990 176.990 175.452 1.538 RESID 15 (E): CA 55.780 55.780 55.229 0.551 RESID 15 (E): CB 31.109 31.109 31.953 -0.844 RESID 15 (E): H 8.956 8.956 9.076 -0.120 RESID 16 (S): N 119.943 119.943 116.386 3.557 RESID 16 (S): HA 4.598 4.598 4.642 -0.044 RESID 16 (S): C 174.385 174.385 174.186 0.199 RESID 16 (S): CA 59.799 59.799 57.591 2.208 RESID 16 (S): CB 64.517 64.517 64.558 -0.041 RESID 16 (S): H 8.943 8.943 8.306 0.637 RESID 17 (H): N 119.124 119.124 115.642 3.482 RESID 17 (H): HA 4.700 4.700 4.353 0.347 RESID 17 (H): C 174.567 174.567 173.988 0.579 RESID 17 (H): CA 56.751 56.751 56.433 0.318 RESID 17 (H): CB 29.896 29.896 28.542 1.354 RESID 17 (H): H 8.649 8.649 8.414 0.235 RESID 18 (V): N 121.960 121.960 120.063 1.897 RESID 18 (V): HA 4.157 4.157 4.238 -0.081 RESID 18 (V): C 175.140 175.140 175.642 -0.502 RESID 18 (V): CA 61.928 61.928 62.480 -0.552 RESID 18 (V): CB 33.700 33.700 31.459 2.241 RESID 18 (V): H 7.876 7.876 7.924 -0.048 RESID 19 (A): N 132.226 132.226 130.503 1.723 RESID 19 (A): HA 4.515 4.515 4.682 -0.167 RESID 19 (A): C 178.060 178.060 177.551 0.509 RESID 19 (A): CA 51.500 51.500 50.457 1.043 RESID 19 (A): CB 18.884 18.884 20.876 -1.992 RESID 19 (A): H 8.843 8.843 8.497 0.346 RESID 20 (R): N 125.791 125.791 124.733 1.058 RESID 20 (R): HA 2.837 2.837 3.233 -0.396 RESID 20 (R): C 178.459 178.459 177.424 1.035 RESID 20 (R): CA 58.639 58.639 58.082 0.557 RESID 20 (R): CB 28.925 28.925 28.804 0.121 RESID 20 (R): H 8.196 8.196 7.961 0.235 RESID 21 (A): N 117.396 117.396 120.240 -2.844 RESID 21 (A): HA 4.082 4.082 4.011 0.071 RESID 21 (A): C 177.745 177.745 177.868 -0.123 RESID 21 (A): CA 53.809 53.809 54.364 -0.555 RESID 21 (A): CB 18.884 18.884 18.408 0.476 RESID 21 (A): H 8.309 8.309 8.187 0.122 RESID 22 (N): N 113.201 113.201 114.064 -0.863 RESID 22 (N): HA 4.974 4.974 4.720 0.254 RESID 22 (N): C 174.999 174.999 174.351 0.648 RESID 22 (N): CA 52.590 52.590 52.758 -0.168 RESID 22 (N): CB 39.900 39.900 39.823 0.077 RESID 22 (N): H 7.796 7.796 8.112 -0.316 RESID 23 (V): N 117.829 117.829 112.994 4.835 RESID 23 (V): HA 4.488 4.488 4.939 -0.451 RESID 23 (V): C 174.393 174.393 175.125 -0.732 RESID 23 (V): CA 62.250 62.250 60.368 1.882 RESID 23 (V): CB 33.700 33.700 35.089 -1.389 RESID 23 (V): H 7.477 7.477 7.285 0.192 RESID 24 (K): N 123.962 123.962 123.101 0.861 RESID 24 (K): HA 4.480 4.480 4.417 0.063 RESID 24 (K): C 175.090 175.090 176.235 -1.145 RESID 24 (K): CA 56.104 56.104 56.547 -0.443 RESID 24 (K): CB 35.396 35.396 33.797 1.599 RESID 24 (K): H 9.276 9.276 8.677 0.599 RESID 25 (H): N 115.921 115.921 118.436 -2.515 RESID 25 (H): HA 4.703 4.703 4.892 -0.189 RESID 25 (H): C 173.364 173.364 172.632 0.732 RESID 25 (H): CA 55.781 55.781 56.018 -0.237 RESID 25 (H): CB 32.161 32.161 32.335 -0.174 RESID 25 (H): H 7.964 7.964 7.630 0.334 RESID 26 (L): N 122.215 122.215 125.795 -3.580 RESID 26 (L): HA 4.968 4.968 4.966 0.002 RESID 26 (L): C 175.720 175.720 175.645 0.075 RESID 26 (L): CA 55.457 55.457 53.393 2.064 RESID 26 (L): CB 45.594 45.594 45.689 -0.095 RESID 26 (L): H 8.076 8.076 8.423 -0.347 RESID 27 (K): N 122.738 122.738 119.708 3.030 RESID 27 (K): HA 4.769 4.769 4.598 0.171 RESID 27 (K): C 173.953 173.953 174.735 -0.782 RESID 27 (K): CA 55.130 55.130 54.733 0.397 RESID 27 (K): CB 36.300 36.300 35.858 0.442 RESID 27 (K): H 9.113 9.113 8.884 0.229 RESID 28 (I): N 122.212 122.212 122.358 -0.146 RESID 28 (I): HA 4.776 4.776 4.388 0.388 RESID 28 (I): C 175.895 175.895 175.755 0.140 RESID 28 (I): CA 60.200 60.200 59.723 0.477 RESID 28 (I): CB 39.200 39.200 37.836 1.364 RESID 28 (I): H 8.535 8.535 8.572 -0.037 RESID 29 (L): N 128.977 128.977 131.970 -2.993 RESID 29 (L): HA 4.715 4.715 4.555 0.160 RESID 29 (L): C 175.438 175.438 174.851 0.587 RESID 29 (L): CA 54.100 54.100 53.113 0.987 RESID 29 (L): CB 44.132 44.132 40.615 3.517 RESID 29 (L): H 9.137 9.137 8.664 0.473 RESID 30 (N): N 124.331 124.331 124.064 0.267 RESID 30 (N): HA 5.145 5.145 4.927 0.218 RESID 30 (N): C 174.335 174.335 174.231 0.104 RESID 30 (N): CA 52.413 52.413 51.936 0.477 RESID 30 (N): CB 39.600 39.600 38.858 0.741 RESID 30 (N): H 8.824 8.824 8.188 0.636 RESID 31 (T): N 118.685 118.685 116.688 1.997 RESID 31 (T): HA 4.796 4.796 4.893 -0.097 RESID 31 (T): CA 59.600 59.600 58.460 1.140 RESID 31 (T): CB 70.459 70.459 70.418 0.041 RESID 31 (T): H 8.456 8.456 7.809 0.647 RESID 32 (P): HA 4.290 4.290 4.430 -0.140 RESID 32 (P): C 177.197 177.197 176.665 0.532 RESID 32 (P): CA 64.841 64.841 64.067 0.774 RESID 32 (P): CB 32.170 32.170 32.133 0.037 RESID 33 (N): N 112.484 112.484 115.512 -3.028 RESID 33 (N): HA 4.482 4.482 4.654 -0.172 RESID 33 (N): C 174.526 174.526 175.132 -0.606 RESID 33 (N): CA 54.945 54.945 54.132 0.813 RESID 33 (N): CB 38.632 38.632 38.488 0.144 RESID 33 (N): H 8.470 8.470 8.296 0.174 RESID 34 (C): N 116.720 116.720 119.884 -3.164 RESID 34 (C): HA 4.927 4.927 4.459 0.468 RESID 34 (C): C 173.762 173.762 173.770 -0.008 RESID 34 (C): CA 54.810 54.810 58.273 -3.463 RESID 34 (C): CB 44.100 44.100 28.919 15.181 RESID 34 (C): H 7.663 7.663 7.808 -0.145 RESID 35 (A): N 125.254 125.254 120.912 4.342 RESID 35 (A): HA 4.297 4.297 4.555 -0.258 RESID 35 (A): C 176.882 176.882 175.005 1.877 RESID 35 (A): CA 52.413 52.413 51.189 1.224 RESID 35 (A): CB 18.968 18.968 20.794 -1.826 RESID 35 (A): H 8.449 8.449 8.141 0.308 RESID 36 (L): N 122.078 122.078 121.506 0.572 RESID 36 (L): HA 4.401 4.401 5.216 -0.815 RESID 36 (L): C 176.442 176.442 175.734 0.708 RESID 36 (L): CA 56.751 56.751 54.285 2.466 RESID 36 (L): CB 42.465 42.465 42.505 -0.041 RESID 36 (L): H 8.073 8.073 8.485 -0.412 RESID 37 (Q): N 121.790 121.790 126.009 -4.219 RESID 37 (Q): HA 4.748 4.748 4.767 -0.019 RESID 37 (Q): C 173.804 173.804 174.535 -0.731 RESID 37 (Q): CA 54.400 54.400 53.945 0.455 RESID 37 (Q): CB 32.463 32.463 33.443 -0.980 RESID 37 (Q): H 8.397 8.397 9.110 -0.713 RESID 38 (I): N 123.702 123.702 122.411 1.291 RESID 38 (I): HA 4.745 4.745 4.736 0.009 RESID 38 (I): C 174.808 174.808 175.595 -0.787 RESID 38 (I): CA 60.950 60.950 58.873 2.077 RESID 38 (I): CB 39.600 39.600 37.683 1.917 RESID 38 (I): H 9.213 9.213 8.524 0.689 RESID 39 (V): N 125.930 125.930 128.951 -3.021 RESID 39 (V): HA 5.016 5.016 4.375 0.641 RESID 39 (V): C 174.741 174.741 173.906 0.835 RESID 39 (V): CA 60.950 60.950 61.330 -0.380 RESID 39 (V): CB 34.426 34.426 33.104 1.322 RESID 39 (V): H 9.056 9.056 8.483 0.573 RESID 40 (A): N 127.551 127.551 130.321 -2.770 RESID 40 (A): HA 5.332 5.332 5.213 0.119 RESID 40 (A): C 175.948 175.948 175.393 0.555 RESID 40 (A): CA 50.280 50.280 50.243 0.037 RESID 40 (A): CB 24.063 24.063 23.438 0.625 RESID 40 (A): H 9.335 9.335 9.507 -0.172 RESID 41 (R): N 118.658 118.658 121.352 -2.694 RESID 41 (R): HA 5.219 5.219 5.065 0.154 RESID 41 (R): C 176.310 176.310 175.318 0.992 RESID 41 (R): CA 54.100 54.100 53.349 0.751 RESID 41 (R): CB 32.428 32.428 31.913 0.515 RESID 41 (R): H 8.511 8.511 9.068 -0.557 RESID 42 (L): N 125.307 125.307 125.589 -0.282 RESID 42 (L): HA 4.926 4.926 4.621 0.305 RESID 42 (L): C 178.475 178.475 178.134 0.341 RESID 42 (L): CA 54.329 54.329 55.881 -1.552 RESID 42 (L): CB 41.497 41.497 42.041 -0.543 RESID 42 (L): H 9.038 9.038 9.070 -0.032 RESID 43 (K): N 120.597 120.597 124.572 -3.975 RESID 43 (K): HA 3.833 3.833 4.024 -0.191 RESID 43 (K): C 178.342 178.342 177.913 0.429 RESID 43 (K): CA 59.340 59.340 59.825 -0.485 RESID 43 (K): CB 33.445 33.445 32.483 0.962 RESID 43 (K): H 8.480 8.480 8.789 -0.309 RESID 44 (N): N 114.812 114.812 115.893 -1.081 RESID 44 (N): HA 4.476 4.476 4.623 -0.147 RESID 44 (N): C 176.032 176.032 176.354 -0.322 RESID 44 (N): CA 55.780 55.780 54.840 0.939 RESID 44 (N): CB 37.507 37.507 37.771 -0.264 RESID 44 (N): H 8.725 8.725 8.308 0.417 RESID 45 (N): N 115.093 115.093 117.608 -2.515 RESID 45 (N): HA 4.738 4.738 4.602 0.136 RESID 45 (N): C 175.513 175.513 174.907 0.606 RESID 45 (N): CA 52.769 52.769 53.213 -0.444 RESID 45 (N): CB 39.211 39.211 38.831 0.379 RESID 45 (N): H 7.519 7.519 8.154 -0.635 RESID 46 (N): N 116.121 116.121 113.859 2.262 RESID 46 (N): HA 4.669 4.669 4.634 0.035 RESID 46 (N): C 174.816 174.816 173.864 0.952 RESID 46 (N): CA 54.800 54.800 54.469 0.331 RESID 46 (N): CB 39.279 39.279 37.397 1.882 RESID 46 (N): H 8.033 8.033 8.417 -0.384 RESID 47 (R): N 119.917 119.917 117.014 2.903 RESID 47 (R): HA 4.253 4.253 4.443 -0.190 RESID 47 (R): C 175.845 175.845 175.338 0.507 RESID 47 (R): CA 57.084 57.084 54.986 2.098 RESID 47 (R): CB 31.785 31.785 31.164 0.621 RESID 47 (R): H 7.981 7.981 7.846 0.135 RESID 48 (Q): N 123.497 123.497 123.832 -0.335 RESID 48 (Q): HA 5.242 5.242 5.421 -0.179 RESID 48 (Q): C 175.629 175.629 174.675 0.954 RESID 48 (Q): CA 55.780 55.780 55.317 0.463 RESID 48 (Q): CB 31.190 31.190 30.043 1.147 RESID 48 (Q): H 8.737 8.737 8.494 0.243 RESID 49 (V): N 119.819 119.819 125.720 -5.901 RESID 49 (V): HA 4.773 4.773 4.474 0.299 RESID 49 (V): C 174.235 174.235 173.387 0.848 RESID 49 (V): CA 59.266 59.266 59.879 -0.613 RESID 49 (V): CB 36.000 36.000 36.111 -0.112 RESID 49 (V): H 9.150 9.150 9.253 -0.103 RESID 50 (C): N 120.721 120.721 125.797 -5.076 RESID 50 (C): HA 5.653 5.653 5.420 0.233 RESID 50 (C): C 174.078 174.078 175.535 -1.457 RESID 50 (C): CA 56.428 56.428 58.622 -2.194 RESID 50 (C): CB 45.270 45.270 28.193 17.077 RESID 50 (C): H 8.854 8.854 8.872 -0.018 RESID 51 (I): N 124.038 124.038 123.119 0.919 RESID 51 (I): HA 4.510 4.510 4.771 -0.261 RESID 51 (I): C 174.775 174.775 174.842 -0.067 RESID 51 (I): CA 59.300 59.300 60.231 -0.931 RESID 51 (I): CB 39.603 39.603 41.035 -1.431 RESID 51 (I): H 8.934 8.934 8.798 0.136 RESID 52 (D): N 127.393 127.393 124.308 3.085 RESID 52 (D): HA 3.745 3.745 4.320 -0.575 RESID 52 (D): CA 51.890 51.890 51.504 0.386 RESID 52 (D): CB 43.162 43.162 42.256 0.906 RESID 52 (D): H 8.098 8.098 8.101 -0.003 RESID 53 (P): HA 4.085 4.085 4.245 -0.160 RESID 53 (P): C 176.500 176.500 176.553 -0.053 RESID 53 (P): CA 64.510 64.510 63.444 1.066 RESID 53 (P): CB 32.272 32.272 31.417 0.855 RESID 54 (K): N 116.899 116.899 117.146 -0.247 RESID 54 (K): HA 4.205 4.205 4.391 -0.186 RESID 54 (K): C 176.791 176.791 177.152 -0.361 RESID 54 (K): CA 55.700 55.700 55.527 0.173 RESID 54 (K): CB 30.800 30.800 32.036 -1.236 RESID 54 (K): H 8.129 8.129 7.586 0.543 RESID 55 (C): N 119.988 119.988 117.927 2.061 RESID 55 (C): HA 4.397 4.397 4.360 0.037 RESID 55 (C): CA 57.075 57.075 57.515 -0.440 RESID 55 (C): CB 41.544 41.544 27.932 13.612 RESID 55 (C): H 7.989 7.989 7.551 0.438 RESID 56 (K): HA 4.127 4.127 4.210 -0.083 RESID 56 (K): C 178.326 178.326 178.653 -0.327 RESID 56 (K): CA 60.600 60.600 58.576 2.024 RESID 56 (K): CB 32.800 32.800 33.098 -0.298 RESID 57 (W): N 114.860 114.860 118.872 -4.012 RESID 57 (W): HA 4.905 4.905 4.638 0.267 RESID 57 (W): C 177.803 177.803 177.670 0.133 RESID 57 (W): CA 56.240 56.240 58.931 -2.691 RESID 57 (W): CB 28.925 28.925 27.520 1.405 RESID 57 (W): H 7.274 7.274 8.226 -0.952 RESID 58 (C): N 121.960 121.960 116.593 5.367 RESID 58 (C): HA 3.917 3.917 4.158 -0.241 RESID 58 (C): C 175.480 175.480 177.098 -1.618 RESID 58 (C): CA 64.835 64.835 59.917 4.918 RESID 58 (C): CB 36.367 36.367 25.967 10.400 RESID 58 (C): H 7.780 7.780 7.414 0.366 RESID 59 (Q): N 119.203 119.203 119.911 -0.708 RESID 59 (Q): HA 3.947 3.947 3.929 0.018 RESID 59 (Q): C 178.152 178.152 178.589 -0.437 RESID 59 (Q): CA 59.663 59.663 58.615 1.048 RESID 59 (Q): CB 27.972 27.972 27.611 0.360 RESID 59 (Q): H 8.073 8.073 7.987 0.086 RESID 60 (E): N 118.831 118.831 119.364 -0.533 RESID 60 (E): HA 4.121 4.121 4.124 -0.003 RESID 60 (E): C 178.367 178.367 178.879 -0.512 RESID 60 (E): CA 59.340 59.340 58.938 0.402 RESID 60 (E): CB 29.896 29.896 29.772 0.124 RESID 60 (E): H 8.085 8.085 7.909 0.176 RESID 61 (Y): N 118.802 118.802 120.327 -1.525 RESID 61 (Y): HA 4.330 4.330 4.299 0.031 RESID 61 (Y): C 177.629 177.629 177.183 0.446 RESID 61 (Y): CA 61.281 61.281 60.660 0.620 RESID 61 (Y): CB 38.956 38.956 38.279 0.678 RESID 61 (Y): H 7.666 7.666 7.682 -0.016 RESID 62 (L): N 119.351 119.351 120.247 -0.896 RESID 62 (L): HA 3.867 3.867 3.266 0.601 RESID 62 (L): C 178.724 178.724 179.111 -0.387 RESID 62 (L): CA 57.619 57.619 57.637 -0.018 RESID 62 (L): CB 42.190 42.190 41.271 0.919 RESID 62 (L): H 8.275 8.275 8.346 -0.071 RESID 63 (E): N 118.049 118.049 118.054 -0.005 RESID 63 (E): HA 3.997 3.997 3.945 0.052 RESID 63 (E): C 178.649 178.649 178.798 -0.149 RESID 63 (E): CA 59.143 59.143 58.956 0.187 RESID 63 (E): CB 29.896 29.896 29.047 0.848 RESID 63 (E): H 8.066 8.066 7.720 0.346 RESID 64 (K): N 117.297 117.297 118.156 -0.859 RESID 64 (K): HA 4.228 4.228 4.219 0.009 RESID 64 (K): C 178.085 178.085 178.971 -0.886 RESID 64 (K): CA 57.820 57.820 58.185 -0.365 RESID 64 (K): CB 32.808 32.808 32.407 0.401 RESID 64 (K): H 7.572 7.572 7.446 0.126 RESID 65 (A): N 121.570 121.570 122.992 -1.422 RESID 65 (A): HA 4.174 4.174 4.437 -0.263 RESID 65 (A): C 178.707 178.707 180.082 -1.375 RESID 65 (A): CA 53.800 53.800 54.346 -0.546 RESID 65 (A): CB 19.534 19.534 18.138 1.396 RESID 65 (A): H 7.964 7.964 7.850 0.114 RESID 66 (L): N 117.399 117.399 118.535 -1.136 RESID 66 (L): HA 4.325 4.325 3.957 0.368 RESID 66 (L): C 177.264 177.264 177.856 -0.592 RESID 66 (L): CA 55.457 55.457 56.920 -1.463 RESID 66 (L): CB 42.500 42.500 41.583 0.917 RESID 66 (L): H 7.888 7.888 7.875 0.013 RESID 67 (N): N 118.846 118.846 115.236 3.610 RESID 67 (N): HA 4.770 4.770 4.861 -0.091 RESID 67 (N): C 174.094 174.094 174.305 -0.211 RESID 67 (N): CA 53.434 53.434 52.511 0.923 RESID 67 (N): CB 39.279 39.279 39.235 0.044 RESID 67 (N): H 7.959 7.959 7.718 0.241 N HA C CA CB H RESID 1 (K): -0.683 0.020 ----- 0.279 0.238 0.149 RESID 2 (P): ----- 0.175 1.273 -0.557 0.326 ----- RESID 3 (V): -3.133 -0.076 -0.207 -1.127 -0.216 0.087 RESID 4 (S): 2.662 -0.055 -0.454 -0.864 1.581 -0.289 RESID 5 (L): 7.504 -0.111 -0.327 -0.786 0.758 0.732 RESID 6 (S): 0.475 -0.131 -0.168 2.113 2.437 0.418 RESID 7 (Y): -1.455 -0.132 -0.378 -0.328 0.210 0.447 RESID 8 (R): 5.588 -0.077 2.058 1.941 -1.864 1.251 RESID 9 (C): 0.028 0.399 ----- -4.154 14.381 -0.233 RESID 10 (P): ----- -0.000 0.347 1.054 0.217 ----- RESID 11 (C): -2.222 0.183 ----- -4.492 13.978 0.324 RESID 12 (R): ----- 0.092 0.342 0.318 0.306 ----- RESID 13 (F): -1.827 0.206 0.192 -0.592 -0.181 -0.156 RESID 14 (F): 0.226 0.250 0.148 -0.566 0.401 -0.009 RESID 15 (E): 0.955 -0.101 1.538 0.551 -0.844 -0.120 RESID 16 (S): 3.557 -0.044 0.199 2.208 -0.041 0.637 RESID 17 (H): 3.482 0.347 0.579 0.318 1.354 0.235 RESID 18 (V): 1.897 -0.081 -0.502 -0.552 2.241 -0.048 RESID 19 (A): 1.723 -0.167 0.509 1.043 -1.992 0.346 RESID 20 (R): 1.058 -0.396 1.035 0.557 0.121 0.235 RESID 21 (A): -2.844 0.071 -0.123 -0.555 0.476 0.122 RESID 22 (N): -0.863 0.254 0.648 -0.168 0.077 -0.316 RESID 23 (V): 4.835 -0.451 -0.732 1.882 -1.389 0.192 RESID 24 (K): 0.861 0.063 -1.145 -0.443 1.599 0.599 RESID 25 (H): -2.515 -0.189 0.732 -0.237 -0.174 0.334 RESID 26 (L): -3.580 0.002 0.075 2.064 -0.095 -0.347 RESID 27 (K): 3.030 0.171 -0.782 0.397 0.442 0.229 RESID 28 (I): -0.146 0.388 0.140 0.477 1.364 -0.037 RESID 29 (L): -2.993 0.160 0.587 0.987 3.517 0.473 RESID 30 (N): 0.267 0.218 0.104 0.477 0.741 0.636 RESID 31 (T): 1.997 -0.097 ----- 1.140 0.041 0.647 RESID 32 (P): ----- -0.140 0.532 0.774 0.037 ----- RESID 33 (N): -3.028 -0.172 -0.606 0.813 0.144 0.174 RESID 34 (C): -3.164 0.468 -0.008 -3.463 15.181 -0.145 RESID 35 (A): 4.342 -0.258 1.877 1.224 -1.826 0.308 RESID 36 (L): 0.572 -0.815 0.708 2.466 -0.041 -0.412 RESID 37 (Q): -4.219 -0.019 -0.731 0.455 -0.980 -0.713 RESID 38 (I): 1.291 0.009 -0.787 2.077 1.917 0.689 RESID 39 (V): -3.021 0.641 0.835 -0.380 1.322 0.573 RESID 40 (A): -2.770 0.119 0.555 0.037 0.625 -0.172 RESID 41 (R): -2.694 0.154 0.992 0.751 0.515 -0.557 RESID 42 (L): -0.282 0.305 0.341 -1.552 -0.543 -0.032 RESID 43 (K): -3.975 -0.191 0.429 -0.485 0.962 -0.309 RESID 44 (N): -1.081 -0.147 -0.322 0.939 -0.264 0.417 RESID 45 (N): -2.515 0.136 0.606 -0.444 0.379 -0.635 RESID 46 (N): 2.262 0.035 0.952 0.331 1.882 -0.384 RESID 47 (R): 2.903 -0.190 0.507 2.098 0.621 0.135 RESID 48 (Q): -0.335 -0.179 0.954 0.463 1.147 0.243 RESID 49 (V): -5.901 0.299 0.848 -0.613 -0.112 -0.103 RESID 50 (C): -5.076 0.233 -1.457 -2.194 17.077 -0.018 RESID 51 (I): 0.919 -0.261 -0.067 -0.931 -1.431 0.136 RESID 52 (D): 3.085 -0.575 ----- 0.386 0.906 -0.003 RESID 53 (P): ----- -0.160 -0.053 1.066 0.855 ----- RESID 54 (K): -0.247 -0.186 -0.361 0.173 -1.236 0.543 RESID 55 (C): 2.061 0.037 ----- -0.440 13.612 0.438 RESID 56 (K): ----- -0.083 -0.327 2.024 -0.298 ----- RESID 57 (W): -4.012 0.267 0.133 -2.691 1.405 -0.952 RESID 58 (C): 5.367 -0.241 -1.618 4.918 10.400 0.366 RESID 59 (Q): -0.708 0.018 -0.437 1.048 0.360 0.086 RESID 60 (E): -0.533 -0.003 -0.512 0.402 0.124 0.176 RESID 61 (Y): -1.525 0.031 0.446 0.620 0.678 -0.016 RESID 62 (L): -0.896 0.601 -0.387 -0.018 0.919 -0.071 RESID 63 (E): -0.005 0.052 -0.149 0.187 0.848 0.346 RESID 64 (K): -0.859 0.009 -0.886 -0.365 0.401 0.126 RESID 65 (A): -1.422 -0.263 -1.375 -0.546 1.396 0.114 RESID 66 (L): -1.136 0.368 -0.592 -1.463 0.917 0.013 RESID 67 (N): 3.610 -0.091 -0.211 0.923 0.044 0.241 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 61 Average Difference: 0.084 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 68 Average Difference: -0.008 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 62 Average Difference: -0.102 +/- 0.759 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 68 Average Difference: -0.164 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 4.361 ppm Count: 68 Average Difference: -1.569 +/- 4.099 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 61 Average Difference: -0.117 +/- 0.390 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.622 -0.121 RESID 0 (M): C 176.102 176.102 175.478 0.624 RESID 0 (M): CA 55.781 55.781 55.618 0.162 RESID 0 (M): CB 33.455 33.455 32.209 1.246 RESID 1 (K): N 124.708 124.708 119.186 5.522 RESID 1 (K): HA 4.638 4.638 4.224 0.414 RESID 1 (K): CA 54.486 54.486 56.193 -1.706 RESID 1 (K): CB 32.808 32.808 31.327 1.481 RESID 1 (K): H 8.503 8.503 7.869 0.634 RESID 2 (P): HA 4.484 4.484 4.424 0.060 RESID 2 (P): C 177.031 177.031 175.832 1.199 RESID 2 (P): CA 63.200 63.200 63.017 0.183 RESID 2 (P): CB 32.161 32.161 30.330 1.831 RESID 3 (V): N 120.641 120.641 119.991 0.650 RESID 3 (V): HA 4.119 4.119 4.390 -0.271 RESID 3 (V): C 176.393 176.393 175.122 1.271 RESID 3 (V): CA 62.495 62.495 61.372 1.123 RESID 3 (V): CB 33.100 33.100 32.894 0.206 RESID 3 (V): H 8.290 8.290 7.845 0.445 RESID 4 (S): N 119.097 119.097 121.243 -2.146 RESID 4 (S): HA 4.470 4.470 4.803 -0.333 RESID 4 (S): C 174.617 174.617 174.460 0.157 RESID 4 (S): CA 58.369 58.369 58.051 0.318 RESID 4 (S): CB 64.187 64.187 64.261 -0.075 RESID 4 (S): H 8.349 8.349 8.448 -0.099 RESID 5 (L): N 124.723 124.723 121.151 3.572 RESID 5 (L): HA 4.380 4.380 4.620 -0.240 RESID 5 (L): C 177.355 177.355 177.379 -0.024 RESID 5 (L): CA 55.388 55.388 55.217 0.171 RESID 5 (L): CB 42.515 42.515 42.331 0.184 RESID 5 (L): H 8.339 8.339 8.445 -0.106 RESID 6 (S): N 115.926 115.926 116.101 -0.175 RESID 6 (S): HA 4.414 4.414 4.353 0.061 RESID 6 (S): C 174.235 174.235 174.325 -0.090 RESID 6 (S): CA 58.369 58.369 59.940 -1.571 RESID 6 (S): CB 64.187 64.187 63.499 0.688 RESID 6 (S): H 8.199 8.199 7.925 0.274 RESID 7 (Y): N 122.124 122.124 118.413 3.711 RESID 7 (Y): HA 4.576 4.576 4.343 0.233 RESID 7 (Y): C 175.530 175.530 175.000 0.530 RESID 7 (Y): CA 58.008 58.008 58.351 -0.343 RESID 7 (Y): CB 38.969 38.969 37.796 1.173 RESID 7 (Y): H 8.049 8.049 7.787 0.262 RESID 8 (R): N 121.947 121.947 121.322 0.625 RESID 8 (R): HA 4.326 4.326 4.607 -0.281 RESID 8 (R): C 175.845 175.845 175.283 0.562 RESID 8 (R): CA 56.104 56.104 56.054 0.050 RESID 8 (R): CB 31.100 31.100 31.953 -0.853 RESID 8 (R): H 8.177 8.177 8.147 0.030 RESID 9 (C): N 120.943 120.943 120.613 0.330 RESID 9 (C): HA 4.954 4.954 4.889 0.065 RESID 9 (C): CA 53.127 53.127 56.594 -3.467 RESID 9 (C): CB 40.218 40.218 27.146 13.072 RESID 9 (C): H 8.173 8.173 8.231 -0.058 RESID 10 (P): HA 4.352 4.352 4.540 -0.188 RESID 10 (P): C 177.347 177.347 176.291 1.056 RESID 10 (P): CA 64.859 64.859 63.683 1.176 RESID 10 (P): CB 32.508 32.508 32.442 0.066 RESID 11 (C): N 114.096 114.096 119.213 -5.117 RESID 11 (C): HA 4.725 4.725 4.593 0.132 RESID 11 (C): CA 53.429 53.429 58.701 -5.272 RESID 11 (C): CB 39.279 39.279 27.794 11.485 RESID 11 (C): H 8.232 8.232 8.094 0.138 RESID 12 (R): HA 4.069 4.069 4.246 -0.177 RESID 12 (R): C 175.106 175.106 174.885 0.221 RESID 12 (R): CA 57.000 57.000 57.002 -0.002 RESID 12 (R): CB 31.500 31.500 30.859 0.641 RESID 13 (F): N 116.259 116.259 117.902 -1.643 RESID 13 (F): HA 4.630 4.630 4.546 0.084 RESID 13 (F): C 174.227 174.227 174.608 -0.381 RESID 13 (F): CA 55.971 55.971 57.027 -1.056 RESID 13 (F): CB 41.059 41.059 40.703 0.356 RESID 13 (F): H 7.572 7.572 7.917 -0.345 RESID 14 (F): N 119.623 119.623 118.309 1.314 RESID 14 (F): HA 4.936 4.936 4.719 0.217 RESID 14 (F): C 175.496 175.496 174.324 1.172 RESID 14 (F): CA 56.147 56.147 56.686 -0.539 RESID 14 (F): CB 41.544 41.544 41.934 -0.390 RESID 14 (F): H 8.450 8.450 8.143 0.307 RESID 15 (E): N 122.147 122.147 122.243 -0.096 RESID 15 (E): HA 4.635 4.635 4.637 -0.002 RESID 15 (E): C 176.990 176.990 177.384 -0.394 RESID 15 (E): CA 55.780 55.780 54.248 1.532 RESID 15 (E): CB 31.109 31.109 31.230 -0.121 RESID 15 (E): H 8.956 8.956 8.977 -0.021 RESID 16 (S): N 119.943 119.943 122.008 -2.065 RESID 16 (S): HA 4.598 4.598 4.172 0.426 RESID 16 (S): C 174.385 174.385 173.591 0.794 RESID 16 (S): CA 59.799 59.799 60.478 -0.679 RESID 16 (S): CB 64.517 64.517 63.140 1.377 RESID 16 (S): H 8.943 8.943 8.771 0.172 RESID 17 (H): N 119.124 119.124 116.065 3.059 RESID 17 (H): HA 4.700 4.700 4.832 -0.132 RESID 17 (H): C 174.567 174.567 173.267 1.300 RESID 17 (H): CA 56.751 56.751 54.630 2.121 RESID 17 (H): CB 29.896 29.896 28.771 1.125 RESID 17 (H): H 8.649 8.649 7.794 0.855 RESID 18 (V): N 121.960 121.960 123.141 -1.181 RESID 18 (V): HA 4.157 4.157 4.356 -0.199 RESID 18 (V): C 175.140 175.140 174.545 0.595 RESID 18 (V): CA 61.928 61.928 61.236 0.692 RESID 18 (V): CB 33.700 33.700 34.207 -0.507 RESID 18 (V): H 7.876 7.876 8.515 -0.639 RESID 19 (A): N 132.226 132.226 128.370 3.856 RESID 19 (A): HA 4.515 4.515 4.742 -0.227 RESID 19 (A): C 178.060 178.060 177.059 1.001 RESID 19 (A): CA 51.500 51.500 50.178 1.322 RESID 19 (A): CB 18.884 18.884 20.583 -1.699 RESID 19 (A): H 8.843 8.843 9.066 -0.223 RESID 20 (R): N 125.791 125.791 123.917 1.874 RESID 20 (R): HA 2.837 2.837 3.186 -0.349 RESID 20 (R): C 178.459 178.459 177.578 0.881 RESID 20 (R): CA 58.639 58.639 58.559 0.080 RESID 20 (R): CB 28.925 28.925 29.299 -0.374 RESID 20 (R): H 8.196 8.196 8.017 0.179 RESID 21 (A): N 117.396 117.396 120.131 -2.735 RESID 21 (A): HA 4.082 4.082 4.041 0.041 RESID 21 (A): C 177.745 177.745 177.826 -0.081 RESID 21 (A): CA 53.809 53.809 54.333 -0.524 RESID 21 (A): CB 18.884 18.884 18.506 0.378 RESID 21 (A): H 8.309 8.309 8.200 0.109 RESID 22 (N): N 113.201 113.201 113.129 0.072 RESID 22 (N): HA 4.974 4.974 4.777 0.197 RESID 22 (N): C 174.999 174.999 173.942 1.057 RESID 22 (N): CA 52.590 52.590 53.008 -0.418 RESID 22 (N): CB 39.900 39.900 39.955 -0.055 RESID 22 (N): H 7.796 7.796 8.156 -0.360 RESID 23 (V): N 117.829 117.829 114.215 3.614 RESID 23 (V): HA 4.488 4.488 4.943 -0.455 RESID 23 (V): C 174.393 174.393 175.374 -0.981 RESID 23 (V): CA 62.250 62.250 60.259 1.991 RESID 23 (V): CB 33.700 33.700 34.671 -0.971 RESID 23 (V): H 7.477 7.477 7.158 0.319 RESID 24 (K): N 123.962 123.962 124.145 -0.183 RESID 24 (K): HA 4.480 4.480 4.408 0.072 RESID 24 (K): C 175.090 175.090 176.476 -1.386 RESID 24 (K): CA 56.104 56.104 56.878 -0.774 RESID 24 (K): CB 35.396 35.396 33.370 2.026 RESID 24 (K): H 9.276 9.276 8.382 0.894 RESID 25 (H): N 115.921 115.921 118.763 -2.842 RESID 25 (H): HA 4.703 4.703 4.858 -0.155 RESID 25 (H): C 173.364 173.364 172.789 0.575 RESID 25 (H): CA 55.781 55.781 56.177 -0.396 RESID 25 (H): CB 32.161 32.161 32.020 0.141 RESID 25 (H): H 7.964 7.964 7.641 0.323 RESID 26 (L): N 122.215 122.215 125.398 -3.183 RESID 26 (L): HA 4.968 4.968 5.149 -0.181 RESID 26 (L): C 175.720 175.720 175.703 0.017 RESID 26 (L): CA 55.457 55.457 53.467 1.990 RESID 26 (L): CB 45.594 45.594 45.992 -0.398 RESID 26 (L): H 8.076 8.076 8.497 -0.421 RESID 27 (K): N 122.738 122.738 119.109 3.629 RESID 27 (K): HA 4.769 4.769 4.575 0.194 RESID 27 (K): C 173.953 173.953 174.795 -0.842 RESID 27 (K): CA 55.130 55.130 54.791 0.339 RESID 27 (K): CB 36.300 36.300 35.680 0.620 RESID 27 (K): H 9.113 9.113 8.891 0.222 RESID 28 (I): N 122.212 122.212 122.919 -0.707 RESID 28 (I): HA 4.776 4.776 4.468 0.308 RESID 28 (I): C 175.895 175.895 175.612 0.283 RESID 28 (I): CA 60.200 60.200 59.752 0.448 RESID 28 (I): CB 39.200 39.200 37.489 1.711 RESID 28 (I): H 8.535 8.535 8.581 -0.046 RESID 29 (L): N 128.977 128.977 132.018 -3.041 RESID 29 (L): HA 4.715 4.715 4.547 0.168 RESID 29 (L): C 175.438 175.438 174.579 0.859 RESID 29 (L): CA 54.100 54.100 53.512 0.588 RESID 29 (L): CB 44.132 44.132 42.659 1.473 RESID 29 (L): H 9.137 9.137 8.774 0.363 RESID 30 (N): N 124.331 124.331 123.885 0.446 RESID 30 (N): HA 5.145 5.145 5.003 0.142 RESID 30 (N): C 174.335 174.335 174.709 -0.374 RESID 30 (N): CA 52.413 52.413 50.892 1.522 RESID 30 (N): CB 39.600 39.600 38.515 1.085 RESID 30 (N): H 8.824 8.824 8.366 0.458 RESID 31 (T): N 118.685 118.685 114.545 4.140 RESID 31 (T): HA 4.796 4.796 4.846 -0.050 RESID 31 (T): CA 59.600 59.600 59.185 0.415 RESID 31 (T): CB 70.459 70.459 69.323 1.137 RESID 31 (T): H 8.456 8.456 8.164 0.292 RESID 32 (P): HA 4.290 4.290 4.375 -0.085 RESID 32 (P): C 177.197 177.197 177.025 0.172 RESID 32 (P): CA 64.841 64.841 64.765 0.076 RESID 32 (P): CB 32.170 32.170 31.868 0.302 RESID 33 (N): N 112.484 112.484 114.872 -2.388 RESID 33 (N): HA 4.482 4.482 4.732 -0.250 RESID 33 (N): C 174.526 174.526 175.356 -0.830 RESID 33 (N): CA 54.945 54.945 54.389 0.555 RESID 33 (N): CB 38.632 38.632 38.758 -0.126 RESID 33 (N): H 8.470 8.470 8.544 -0.074 RESID 34 (C): N 116.720 116.720 115.811 0.909 RESID 34 (C): HA 4.927 4.927 4.834 0.093 RESID 34 (C): C 173.762 173.762 173.626 0.136 RESID 34 (C): CA 54.810 54.810 58.283 -3.473 RESID 34 (C): CB 44.100 44.100 30.012 14.088 RESID 34 (C): H 7.663 7.663 7.610 0.053 RESID 35 (A): N 125.254 125.254 122.109 3.145 RESID 35 (A): HA 4.297 4.297 4.663 -0.366 RESID 35 (A): C 176.882 176.882 174.545 2.337 RESID 35 (A): CA 52.413 52.413 51.545 0.868 RESID 35 (A): CB 18.968 18.968 20.770 -1.802 RESID 35 (A): H 8.449 8.449 7.852 0.597 RESID 36 (L): N 122.078 122.078 119.931 2.147 RESID 36 (L): HA 4.401 4.401 5.338 -0.937 RESID 36 (L): C 176.442 176.442 175.949 0.493 RESID 36 (L): CA 56.751 56.751 53.747 3.004 RESID 36 (L): CB 42.465 42.465 43.914 -1.449 RESID 36 (L): H 8.073 8.073 8.310 -0.237 RESID 37 (Q): N 121.790 121.790 125.034 -3.244 RESID 37 (Q): HA 4.748 4.748 4.975 -0.227 RESID 37 (Q): C 173.804 173.804 175.164 -1.360 RESID 37 (Q): CA 54.400 54.400 54.498 -0.098 RESID 37 (Q): CB 32.463 32.463 32.099 0.364 RESID 37 (Q): H 8.397 8.397 9.261 -0.864 RESID 38 (I): N 123.702 123.702 124.524 -0.822 RESID 38 (I): HA 4.745 4.745 4.381 0.364 RESID 38 (I): C 174.808 174.808 175.242 -0.434 RESID 38 (I): CA 60.950 60.950 59.593 1.357 RESID 38 (I): CB 39.600 39.600 37.018 2.582 RESID 38 (I): H 9.213 9.213 8.942 0.271 RESID 39 (V): N 125.930 125.930 129.913 -3.983 RESID 39 (V): HA 5.016 5.016 4.306 0.710 RESID 39 (V): C 174.741 174.741 173.898 0.843 RESID 39 (V): CA 60.950 60.950 61.463 -0.513 RESID 39 (V): CB 34.426 34.426 32.527 1.899 RESID 39 (V): H 9.056 9.056 8.610 0.446 RESID 40 (A): N 127.551 127.551 130.700 -3.149 RESID 40 (A): HA 5.332 5.332 5.316 0.016 RESID 40 (A): C 175.948 175.948 175.683 0.265 RESID 40 (A): CA 50.280 50.280 49.775 0.505 RESID 40 (A): CB 24.063 24.063 23.326 0.737 RESID 40 (A): H 9.335 9.335 9.339 -0.004 RESID 41 (R): N 118.658 118.658 121.117 -2.459 RESID 41 (R): HA 5.219 5.219 5.004 0.215 RESID 41 (R): C 176.310 176.310 175.134 1.176 RESID 41 (R): CA 54.100 54.100 53.530 0.570 RESID 41 (R): CB 32.428 32.428 31.460 0.968 RESID 41 (R): H 8.511 8.511 9.045 -0.534 RESID 42 (L): N 125.307 125.307 126.859 -1.552 RESID 42 (L): HA 4.926 4.926 4.800 0.126 RESID 42 (L): C 178.475 178.475 176.581 1.894 RESID 42 (L): CA 54.329 54.329 54.981 -0.652 RESID 42 (L): CB 41.497 41.497 43.606 -2.109 RESID 42 (L): H 9.038 9.038 8.947 0.091 RESID 43 (K): N 120.597 120.597 125.760 -5.163 RESID 43 (K): HA 3.833 3.833 3.985 -0.152 RESID 43 (K): C 178.342 178.342 178.218 0.124 RESID 43 (K): CA 59.340 59.340 59.877 -0.537 RESID 43 (K): CB 33.445 33.445 32.515 0.930 RESID 43 (K): H 8.480 8.480 8.798 -0.318 RESID 44 (N): N 114.812 114.812 115.969 -1.157 RESID 44 (N): HA 4.476 4.476 4.562 -0.086 RESID 44 (N): C 176.032 176.032 176.274 -0.242 RESID 44 (N): CA 55.780 55.780 55.090 0.690 RESID 44 (N): CB 37.507 37.507 37.617 -0.110 RESID 44 (N): H 8.725 8.725 8.351 0.374 RESID 45 (N): N 115.093 115.093 118.185 -3.092 RESID 45 (N): HA 4.738 4.738 4.607 0.131 RESID 45 (N): C 175.513 175.513 175.672 -0.159 RESID 45 (N): CA 52.769 52.769 52.908 -0.139 RESID 45 (N): CB 39.211 39.211 38.959 0.252 RESID 45 (N): H 7.519 7.519 8.029 -0.510 RESID 46 (N): N 116.121 116.121 117.692 -1.571 RESID 46 (N): HA 4.669 4.669 4.482 0.187 RESID 46 (N): C 174.816 174.816 173.196 1.620 RESID 46 (N): CA 54.800 54.800 54.381 0.419 RESID 46 (N): CB 39.279 39.279 37.019 2.260 RESID 46 (N): H 8.033 8.033 8.222 -0.189 RESID 47 (R): N 119.917 119.917 117.623 2.294 RESID 47 (R): HA 4.253 4.253 4.649 -0.396 RESID 47 (R): C 175.845 175.845 174.272 1.573 RESID 47 (R): CA 57.084 57.084 54.411 2.673 RESID 47 (R): CB 31.785 31.785 33.112 -1.327 RESID 47 (R): H 7.981 7.981 7.526 0.455 RESID 48 (Q): N 123.497 123.497 124.164 -0.667 RESID 48 (Q): HA 5.242 5.242 5.158 0.084 RESID 48 (Q): C 175.629 175.629 174.653 0.976 RESID 48 (Q): CA 55.780 55.780 55.859 -0.079 RESID 48 (Q): CB 31.190 31.190 30.413 0.777 RESID 48 (Q): H 8.737 8.737 8.549 0.188 RESID 49 (V): N 119.819 119.819 125.142 -5.323 RESID 49 (V): HA 4.773 4.773 4.433 0.340 RESID 49 (V): C 174.235 174.235 173.397 0.838 RESID 49 (V): CA 59.266 59.266 60.010 -0.744 RESID 49 (V): CB 36.000 36.000 36.307 -0.307 RESID 49 (V): H 9.150 9.150 9.248 -0.098 RESID 50 (C): N 120.721 120.721 125.381 -4.660 RESID 50 (C): HA 5.653 5.653 5.507 0.146 RESID 50 (C): C 174.078 174.078 175.507 -1.429 RESID 50 (C): CA 56.428 56.428 57.859 -1.431 RESID 50 (C): CB 45.270 45.270 28.570 16.700 RESID 50 (C): H 8.854 8.854 8.805 0.049 RESID 51 (I): N 124.038 124.038 122.927 1.111 RESID 51 (I): HA 4.510 4.510 4.351 0.159 RESID 51 (I): C 174.775 174.775 174.777 -0.002 RESID 51 (I): CA 59.300 59.300 60.816 -1.516 RESID 51 (I): CB 39.603 39.603 39.811 -0.208 RESID 51 (I): H 8.934 8.934 8.882 0.052 RESID 52 (D): N 127.393 127.393 125.714 1.679 RESID 52 (D): HA 3.745 3.745 4.298 -0.553 RESID 52 (D): CA 51.890 51.890 50.988 0.902 RESID 52 (D): CB 43.162 43.162 42.303 0.859 RESID 52 (D): H 8.098 8.098 8.093 0.005 RESID 53 (P): HA 4.085 4.085 4.193 -0.108 RESID 53 (P): C 176.500 176.500 176.076 0.424 RESID 53 (P): CA 64.510 64.510 62.900 1.610 RESID 53 (P): CB 32.272 32.272 30.824 1.448 RESID 54 (K): N 116.899 116.899 117.343 -0.444 RESID 54 (K): HA 4.205 4.205 4.315 -0.110 RESID 54 (K): C 176.791 176.791 177.264 -0.473 RESID 54 (K): CA 55.700 55.700 56.055 -0.355 RESID 54 (K): CB 30.800 30.800 32.968 -2.168 RESID 54 (K): H 8.129 8.129 7.753 0.376 RESID 55 (C): N 119.988 119.988 118.994 0.994 RESID 55 (C): HA 4.397 4.397 4.313 0.084 RESID 55 (C): CA 57.075 57.075 58.229 -1.154 RESID 55 (C): CB 41.544 41.544 28.492 13.052 RESID 55 (C): H 7.989 7.989 7.456 0.533 RESID 56 (K): HA 4.127 4.127 4.110 0.017 RESID 56 (K): C 178.326 178.326 178.278 0.048 RESID 56 (K): CA 60.600 60.600 59.341 1.259 RESID 56 (K): CB 32.800 32.800 33.050 -0.250 RESID 57 (W): N 114.860 114.860 117.243 -2.383 RESID 57 (W): HA 4.905 4.905 4.579 0.326 RESID 57 (W): C 177.803 177.803 177.556 0.247 RESID 57 (W): CA 56.240 56.240 58.498 -2.258 RESID 57 (W): CB 28.925 28.925 28.027 0.898 RESID 57 (W): H 7.274 7.274 8.116 -0.842 RESID 58 (C): N 121.960 121.960 116.022 5.938 RESID 58 (C): HA 3.917 3.917 3.530 0.387 RESID 58 (C): C 175.480 175.480 176.984 -1.504 RESID 58 (C): CA 64.835 64.835 60.062 4.773 RESID 58 (C): CB 36.367 36.367 25.840 10.527 RESID 58 (C): H 7.780 7.780 7.294 0.486 RESID 59 (Q): N 119.203 119.203 119.127 0.076 RESID 59 (Q): HA 3.947 3.947 3.977 -0.030 RESID 59 (Q): C 178.152 178.152 178.670 -0.518 RESID 59 (Q): CA 59.663 59.663 58.371 1.292 RESID 59 (Q): CB 27.972 27.972 27.591 0.381 RESID 59 (Q): H 8.073 8.073 7.802 0.271 RESID 60 (E): N 118.831 118.831 119.727 -0.896 RESID 60 (E): HA 4.121 4.121 4.116 0.005 RESID 60 (E): C 178.367 178.367 178.783 -0.416 RESID 60 (E): CA 59.340 59.340 58.863 0.477 RESID 60 (E): CB 29.896 29.896 29.205 0.691 RESID 60 (E): H 8.085 8.085 7.870 0.215 RESID 61 (Y): N 118.802 118.802 121.430 -2.628 RESID 61 (Y): HA 4.330 4.330 4.157 0.173 RESID 61 (Y): C 177.629 177.629 177.454 0.175 RESID 61 (Y): CA 61.281 61.281 61.232 0.049 RESID 61 (Y): CB 38.956 38.956 38.156 0.800 RESID 61 (Y): H 7.666 7.666 7.529 0.137 RESID 62 (L): N 119.351 119.351 119.355 -0.004 RESID 62 (L): HA 3.867 3.867 3.715 0.152 RESID 62 (L): C 178.724 178.724 179.364 -0.640 RESID 62 (L): CA 57.619 57.619 57.958 -0.339 RESID 62 (L): CB 42.190 42.190 41.577 0.613 RESID 62 (L): H 8.275 8.275 8.458 -0.183 RESID 63 (E): N 118.049 118.049 117.899 0.150 RESID 63 (E): HA 3.997 3.997 4.049 -0.052 RESID 63 (E): C 178.649 178.649 179.075 -0.426 RESID 63 (E): CA 59.143 59.143 58.938 0.205 RESID 63 (E): CB 29.896 29.896 29.174 0.722 RESID 63 (E): H 8.066 8.066 7.681 0.385 RESID 64 (K): N 117.297 117.297 118.507 -1.210 RESID 64 (K): HA 4.228 4.228 4.222 0.006 RESID 64 (K): C 178.085 178.085 178.761 -0.676 RESID 64 (K): CA 57.820 57.820 58.187 -0.367 RESID 64 (K): CB 32.808 32.808 32.377 0.431 RESID 64 (K): H 7.572 7.572 7.478 0.094 RESID 65 (A): N 121.570 121.570 122.998 -1.428 RESID 65 (A): HA 4.174 4.174 4.080 0.094 RESID 65 (A): C 178.707 178.707 179.841 -1.134 RESID 65 (A): CA 53.800 53.800 54.456 -0.656 RESID 65 (A): CB 19.534 19.534 17.791 1.743 RESID 65 (A): H 7.964 7.964 8.082 -0.118 RESID 66 (L): N 117.399 117.399 117.968 -0.569 RESID 66 (L): HA 4.325 4.325 3.965 0.360 RESID 66 (L): C 177.264 177.264 177.925 -0.661 RESID 66 (L): CA 55.457 55.457 56.861 -1.404 RESID 66 (L): CB 42.500 42.500 41.852 0.648 RESID 66 (L): H 7.888 7.888 7.818 0.070 RESID 67 (N): N 118.846 118.846 115.044 3.802 RESID 67 (N): HA 4.770 4.770 4.858 -0.088 RESID 67 (N): C 174.094 174.094 173.763 0.331 RESID 67 (N): CA 53.434 53.434 52.521 0.913 RESID 67 (N): CB 39.279 39.279 39.327 -0.048 RESID 67 (N): H 7.959 7.959 7.732 0.227 N HA C CA CB H RESID 1 (K): 5.522 0.414 ----- -1.706 1.481 0.634 RESID 2 (P): ----- 0.060 1.199 0.183 1.831 ----- RESID 3 (V): 0.650 -0.271 1.271 1.123 0.206 0.445 RESID 4 (S): -2.146 -0.333 0.157 0.318 -0.075 -0.099 RESID 5 (L): 3.572 -0.240 -0.024 0.171 0.184 -0.106 RESID 6 (S): -0.175 0.061 -0.090 -1.571 0.688 0.274 RESID 7 (Y): 3.711 0.233 0.530 -0.343 1.173 0.262 RESID 8 (R): 0.625 -0.281 0.562 0.050 -0.853 0.030 RESID 9 (C): 0.330 0.065 ----- -3.467 13.072 -0.058 RESID 10 (P): ----- -0.188 1.056 1.176 0.066 ----- RESID 11 (C): -5.117 0.132 ----- -5.272 11.485 0.138 RESID 12 (R): ----- -0.177 0.221 -0.002 0.641 ----- RESID 13 (F): -1.643 0.084 -0.381 -1.056 0.356 -0.345 RESID 14 (F): 1.314 0.217 1.172 -0.539 -0.390 0.307 RESID 15 (E): -0.096 -0.002 -0.394 1.532 -0.121 -0.021 RESID 16 (S): -2.065 0.426 0.794 -0.679 1.377 0.172 RESID 17 (H): 3.059 -0.132 1.300 2.121 1.125 0.855 RESID 18 (V): -1.181 -0.199 0.595 0.692 -0.507 -0.639 RESID 19 (A): 3.856 -0.227 1.001 1.322 -1.699 -0.223 RESID 20 (R): 1.874 -0.349 0.881 0.080 -0.374 0.179 RESID 21 (A): -2.735 0.041 -0.081 -0.524 0.378 0.109 RESID 22 (N): 0.072 0.197 1.057 -0.418 -0.055 -0.360 RESID 23 (V): 3.614 -0.455 -0.981 1.991 -0.971 0.319 RESID 24 (K): -0.183 0.072 -1.386 -0.774 2.026 0.894 RESID 25 (H): -2.842 -0.155 0.575 -0.396 0.141 0.323 RESID 26 (L): -3.183 -0.181 0.017 1.990 -0.398 -0.421 RESID 27 (K): 3.629 0.194 -0.842 0.339 0.620 0.222 RESID 28 (I): -0.707 0.308 0.283 0.448 1.711 -0.046 RESID 29 (L): -3.041 0.168 0.859 0.588 1.473 0.363 RESID 30 (N): 0.446 0.142 -0.374 1.522 1.085 0.458 RESID 31 (T): 4.140 -0.050 ----- 0.415 1.137 0.292 RESID 32 (P): ----- -0.085 0.172 0.076 0.302 ----- RESID 33 (N): -2.388 -0.250 -0.830 0.555 -0.126 -0.074 RESID 34 (C): 0.909 0.093 0.136 -3.473 14.088 0.053 RESID 35 (A): 3.145 -0.366 2.337 0.868 -1.802 0.597 RESID 36 (L): 2.147 -0.937 0.493 3.004 -1.449 -0.237 RESID 37 (Q): -3.244 -0.227 -1.360 -0.098 0.364 -0.864 RESID 38 (I): -0.822 0.364 -0.434 1.357 2.582 0.271 RESID 39 (V): -3.983 0.710 0.843 -0.513 1.899 0.446 RESID 40 (A): -3.149 0.016 0.265 0.505 0.737 -0.004 RESID 41 (R): -2.459 0.215 1.176 0.570 0.968 -0.534 RESID 42 (L): -1.552 0.126 1.894 -0.652 -2.109 0.091 RESID 43 (K): -5.163 -0.152 0.124 -0.537 0.930 -0.318 RESID 44 (N): -1.157 -0.086 -0.242 0.690 -0.110 0.374 RESID 45 (N): -3.092 0.131 -0.159 -0.139 0.252 -0.510 RESID 46 (N): -1.571 0.187 1.620 0.419 2.260 -0.189 RESID 47 (R): 2.294 -0.396 1.573 2.673 -1.327 0.455 RESID 48 (Q): -0.667 0.084 0.976 -0.079 0.777 0.188 RESID 49 (V): -5.323 0.340 0.838 -0.744 -0.307 -0.098 RESID 50 (C): -4.660 0.146 -1.429 -1.431 16.700 0.049 RESID 51 (I): 1.111 0.159 -0.002 -1.516 -0.208 0.052 RESID 52 (D): 1.679 -0.553 ----- 0.902 0.859 0.005 RESID 53 (P): ----- -0.108 0.424 1.610 1.448 ----- RESID 54 (K): -0.444 -0.110 -0.473 -0.355 -2.168 0.376 RESID 55 (C): 0.994 0.084 ----- -1.154 13.052 0.533 RESID 56 (K): ----- 0.017 0.048 1.259 -0.250 ----- RESID 57 (W): -2.383 0.326 0.247 -2.258 0.898 -0.842 RESID 58 (C): 5.938 0.387 -1.504 4.773 10.527 0.486 RESID 59 (Q): 0.076 -0.030 -0.518 1.292 0.381 0.271 RESID 60 (E): -0.896 0.005 -0.416 0.477 0.691 0.215 RESID 61 (Y): -2.628 0.173 0.175 0.049 0.800 0.137 RESID 62 (L): -0.004 0.152 -0.640 -0.339 0.613 -0.183 RESID 63 (E): 0.150 -0.052 -0.426 0.205 0.722 0.385 RESID 64 (K): -1.210 0.006 -0.676 -0.367 0.431 0.094 RESID 65 (A): -1.428 0.094 -1.134 -0.656 1.743 -0.118 RESID 66 (L): -0.569 0.360 -0.661 -1.404 0.648 0.070 RESID 67 (N): 3.802 -0.088 0.331 0.913 -0.048 0.227 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 61 Average Difference: 0.250 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 68 Average Difference: -0.003 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 62 Average Difference: -0.200 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 68 Average Difference: -0.088 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 4.087 ppm Count: 68 Average Difference: -1.512 +/- 3.826 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 61 Average Difference: -0.088 +/- 0.362 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.752 -0.251 RESID 0 (M): C 176.102 176.102 175.730 0.372 RESID 0 (M): CA 55.781 55.781 55.175 0.606 RESID 0 (M): CB 33.455 33.455 33.328 0.127 RESID 1 (K): N 124.708 124.708 124.151 0.557 RESID 1 (K): HA 4.638 4.638 4.744 -0.106 RESID 1 (K): CA 54.486 54.486 54.274 0.212 RESID 1 (K): CB 32.808 32.808 33.824 -1.016 RESID 1 (K): H 8.503 8.503 8.325 0.178 RESID 2 (P): HA 4.484 4.484 4.417 0.067 RESID 2 (P): C 177.031 177.031 176.114 0.917 RESID 2 (P): CA 63.200 63.200 63.333 -0.133 RESID 2 (P): CB 32.161 32.161 31.314 0.847 RESID 3 (V): N 120.641 120.641 118.415 2.226 RESID 3 (V): HA 4.119 4.119 4.504 -0.385 RESID 3 (V): C 176.393 176.393 175.587 0.806 RESID 3 (V): CA 62.495 62.495 59.990 2.505 RESID 3 (V): CB 33.100 33.100 34.598 -1.498 RESID 3 (V): H 8.290 8.290 7.934 0.356 RESID 4 (S): N 119.097 119.097 116.453 2.644 RESID 4 (S): HA 4.470 4.470 4.251 0.219 RESID 4 (S): C 174.617 174.617 175.145 -0.528 RESID 4 (S): CA 58.369 58.369 57.956 0.413 RESID 4 (S): CB 64.187 64.187 63.601 0.586 RESID 4 (S): H 8.349 8.349 8.789 -0.440 RESID 5 (L): N 124.723 124.723 121.553 3.170 RESID 5 (L): HA 4.380 4.380 3.969 0.411 RESID 5 (L): C 177.355 177.355 175.625 1.730 RESID 5 (L): CA 55.388 55.388 55.909 -0.521 RESID 5 (L): CB 42.515 42.515 41.242 1.273 RESID 5 (L): H 8.339 8.339 8.475 -0.136 RESID 6 (S): N 115.926 115.926 114.711 1.215 RESID 6 (S): HA 4.414 4.414 4.922 -0.508 RESID 6 (S): C 174.235 174.235 173.523 0.712 RESID 6 (S): CA 58.369 58.369 57.893 0.476 RESID 6 (S): CB 64.187 64.187 62.758 1.429 RESID 6 (S): H 8.199 8.199 8.051 0.148 RESID 7 (Y): N 122.124 122.124 124.004 -1.880 RESID 7 (Y): HA 4.576 4.576 4.789 -0.213 RESID 7 (Y): C 175.530 175.530 174.194 1.336 RESID 7 (Y): CA 58.008 58.008 57.409 0.599 RESID 7 (Y): CB 38.969 38.969 38.257 0.712 RESID 7 (Y): H 8.049 8.049 8.261 -0.212 RESID 8 (R): N 121.947 121.947 119.833 2.114 RESID 8 (R): HA 4.326 4.326 4.312 0.014 RESID 8 (R): C 175.845 175.845 174.649 1.196 RESID 8 (R): CA 56.104 56.104 55.626 0.478 RESID 8 (R): CB 31.100 31.100 30.967 0.133 RESID 8 (R): H 8.177 8.177 7.987 0.190 RESID 9 (C): N 120.943 120.943 119.886 1.057 RESID 9 (C): HA 4.954 4.954 4.638 0.316 RESID 9 (C): CA 53.127 53.127 56.356 -3.229 RESID 9 (C): CB 40.218 40.218 27.479 12.739 RESID 9 (C): H 8.173 8.173 8.121 0.052 RESID 10 (P): HA 4.352 4.352 4.446 -0.094 RESID 10 (P): C 177.347 177.347 176.226 1.121 RESID 10 (P): CA 64.859 64.859 63.897 0.962 RESID 10 (P): CB 32.508 32.508 32.481 0.027 RESID 11 (C): N 114.096 114.096 118.032 -3.936 RESID 11 (C): HA 4.725 4.725 4.638 0.087 RESID 11 (C): CA 53.429 53.429 58.430 -5.001 RESID 11 (C): CB 39.279 39.279 28.738 10.541 RESID 11 (C): H 8.232 8.232 8.687 -0.455 RESID 12 (R): HA 4.069 4.069 4.046 0.023 RESID 12 (R): C 175.106 175.106 174.648 0.458 RESID 12 (R): CA 57.000 57.000 56.919 0.081 RESID 12 (R): CB 31.500 31.500 31.423 0.077 RESID 13 (F): N 116.259 116.259 115.357 0.902 RESID 13 (F): HA 4.630 4.630 4.465 0.165 RESID 13 (F): C 174.227 174.227 174.354 -0.127 RESID 13 (F): CA 55.971 55.971 55.600 0.371 RESID 13 (F): CB 41.059 41.059 41.431 -0.372 RESID 13 (F): H 7.572 7.572 7.531 0.041 RESID 14 (F): N 119.623 119.623 119.677 -0.054 RESID 14 (F): HA 4.936 4.936 4.864 0.072 RESID 14 (F): C 175.496 175.496 175.030 0.466 RESID 14 (F): CA 56.147 56.147 56.601 -0.454 RESID 14 (F): CB 41.544 41.544 42.041 -0.497 RESID 14 (F): H 8.450 8.450 8.340 0.110 RESID 15 (E): N 122.147 122.147 122.618 -0.471 RESID 15 (E): HA 4.635 4.635 4.546 0.089 RESID 15 (E): C 176.990 176.990 177.238 -0.248 RESID 15 (E): CA 55.780 55.780 55.769 0.011 RESID 15 (E): CB 31.109 31.109 32.048 -0.939 RESID 15 (E): H 8.956 8.956 9.156 -0.200 RESID 16 (S): N 119.943 119.943 120.831 -0.888 RESID 16 (S): HA 4.598 4.598 4.235 0.363 RESID 16 (S): C 174.385 174.385 174.598 -0.213 RESID 16 (S): CA 59.799 59.799 60.567 -0.768 RESID 16 (S): CB 64.517 64.517 62.907 1.609 RESID 16 (S): H 8.943 8.943 8.596 0.347 RESID 17 (H): N 119.124 119.124 121.463 -2.339 RESID 17 (H): HA 4.700 4.700 4.928 -0.228 RESID 17 (H): C 174.567 174.567 174.304 0.263 RESID 17 (H): CA 56.751 56.751 54.101 2.650 RESID 17 (H): CB 29.896 29.896 28.304 1.592 RESID 17 (H): H 8.649 8.649 7.427 1.222 RESID 18 (V): N 121.960 121.960 124.807 -2.847 RESID 18 (V): HA 4.157 4.157 4.288 -0.131 RESID 18 (V): C 175.140 175.140 174.478 0.662 RESID 18 (V): CA 61.928 61.928 61.743 0.185 RESID 18 (V): CB 33.700 33.700 34.819 -1.119 RESID 18 (V): H 7.876 7.876 7.887 -0.011 RESID 19 (A): N 132.226 132.226 128.864 3.362 RESID 19 (A): HA 4.515 4.515 4.886 -0.371 RESID 19 (A): C 178.060 178.060 177.420 0.640 RESID 19 (A): CA 51.500 51.500 49.852 1.648 RESID 19 (A): CB 18.884 18.884 20.738 -1.854 RESID 19 (A): H 8.843 8.843 9.240 -0.397 RESID 20 (R): N 125.791 125.791 124.110 1.681 RESID 20 (R): HA 2.837 2.837 3.099 -0.262 RESID 20 (R): C 178.459 178.459 177.317 1.142 RESID 20 (R): CA 58.639 58.639 58.482 0.157 RESID 20 (R): CB 28.925 28.925 29.437 -0.512 RESID 20 (R): H 8.196 8.196 8.302 -0.106 RESID 21 (A): N 117.396 117.396 119.974 -2.578 RESID 21 (A): HA 4.082 4.082 4.039 0.043 RESID 21 (A): C 177.745 177.745 177.707 0.038 RESID 21 (A): CA 53.809 53.809 54.241 -0.432 RESID 21 (A): CB 18.884 18.884 18.618 0.266 RESID 21 (A): H 8.309 8.309 8.221 0.088 RESID 22 (N): N 113.201 113.201 113.066 0.135 RESID 22 (N): HA 4.974 4.974 4.691 0.283 RESID 22 (N): C 174.999 174.999 174.190 0.809 RESID 22 (N): CA 52.590 52.590 52.968 -0.378 RESID 22 (N): CB 39.900 39.900 39.517 0.383 RESID 22 (N): H 7.796 7.796 7.843 -0.047 RESID 23 (V): N 117.829 117.829 114.351 3.478 RESID 23 (V): HA 4.488 4.488 4.873 -0.385 RESID 23 (V): C 174.393 174.393 174.973 -0.580 RESID 23 (V): CA 62.250 62.250 60.307 1.943 RESID 23 (V): CB 33.700 33.700 34.474 -0.774 RESID 23 (V): H 7.477 7.477 7.123 0.354 RESID 24 (K): N 123.962 123.962 123.237 0.725 RESID 24 (K): HA 4.480 4.480 4.392 0.088 RESID 24 (K): C 175.090 175.090 176.561 -1.471 RESID 24 (K): CA 56.104 56.104 56.685 -0.581 RESID 24 (K): CB 35.396 35.396 33.561 1.835 RESID 24 (K): H 9.276 9.276 8.818 0.458 RESID 25 (H): N 115.921 115.921 118.881 -2.960 RESID 25 (H): HA 4.703 4.703 4.793 -0.090 RESID 25 (H): C 173.364 173.364 172.440 0.924 RESID 25 (H): CA 55.781 55.781 55.785 -0.004 RESID 25 (H): CB 32.161 32.161 33.113 -0.952 RESID 25 (H): H 7.964 7.964 7.693 0.271 RESID 26 (L): N 122.215 122.215 125.353 -3.138 RESID 26 (L): HA 4.968 4.968 5.092 -0.124 RESID 26 (L): C 175.720 175.720 174.741 0.979 RESID 26 (L): CA 55.457 55.457 53.307 2.150 RESID 26 (L): CB 45.594 45.594 45.947 -0.353 RESID 26 (L): H 8.076 8.076 8.380 -0.304 RESID 27 (K): N 122.738 122.738 123.339 -0.601 RESID 27 (K): HA 4.769 4.769 4.708 0.061 RESID 27 (K): C 173.953 173.953 174.451 -0.498 RESID 27 (K): CA 55.130 55.130 54.181 0.950 RESID 27 (K): CB 36.300 36.300 35.939 0.361 RESID 27 (K): H 9.113 9.113 8.988 0.125 RESID 28 (I): N 122.212 122.212 124.200 -1.988 RESID 28 (I): HA 4.776 4.776 4.771 0.005 RESID 28 (I): C 175.895 175.895 174.593 1.302 RESID 28 (I): CA 60.200 60.200 59.916 0.284 RESID 28 (I): CB 39.200 39.200 39.125 0.075 RESID 28 (I): H 8.535 8.535 8.625 -0.090 RESID 29 (L): N 128.977 128.977 131.463 -2.486 RESID 29 (L): HA 4.715 4.715 4.659 0.056 RESID 29 (L): C 175.438 175.438 175.209 0.229 RESID 29 (L): CA 54.100 54.100 53.544 0.556 RESID 29 (L): CB 44.132 44.132 40.711 3.421 RESID 29 (L): H 9.137 9.137 9.253 -0.116 RESID 30 (N): N 124.331 124.331 124.012 0.319 RESID 30 (N): HA 5.145 5.145 4.912 0.233 RESID 30 (N): C 174.335 174.335 174.788 -0.453 RESID 30 (N): CA 52.413 52.413 52.772 -0.359 RESID 30 (N): CB 39.600 39.600 39.168 0.432 RESID 30 (N): H 8.824 8.824 8.655 0.169 RESID 31 (T): N 118.685 118.685 116.469 2.216 RESID 31 (T): HA 4.796 4.796 4.716 0.080 RESID 31 (T): CA 59.600 59.600 60.237 -0.637 RESID 31 (T): CB 70.459 70.459 68.655 1.804 RESID 31 (T): H 8.456 8.456 7.975 0.481 RESID 32 (P): HA 4.290 4.290 4.357 -0.067 RESID 32 (P): C 177.197 177.197 177.138 0.059 RESID 32 (P): CA 64.841 64.841 64.798 0.043 RESID 32 (P): CB 32.170 32.170 31.754 0.416 RESID 33 (N): N 112.484 112.484 114.431 -1.947 RESID 33 (N): HA 4.482 4.482 4.749 -0.267 RESID 33 (N): C 174.526 174.526 174.948 -0.422 RESID 33 (N): CA 54.945 54.945 53.766 1.179 RESID 33 (N): CB 38.632 38.632 38.592 0.040 RESID 33 (N): H 8.470 8.470 8.489 -0.019 RESID 34 (C): N 116.720 116.720 117.572 -0.852 RESID 34 (C): HA 4.927 4.927 4.600 0.327 RESID 34 (C): C 173.762 173.762 173.286 0.476 RESID 34 (C): CA 54.810 54.810 58.034 -3.224 RESID 34 (C): CB 44.100 44.100 29.431 14.669 RESID 34 (C): H 7.663 7.663 7.447 0.216 RESID 35 (A): N 125.254 125.254 119.607 5.647 RESID 35 (A): HA 4.297 4.297 4.482 -0.185 RESID 35 (A): C 176.882 176.882 174.347 2.535 RESID 35 (A): CA 52.413 52.413 51.517 0.896 RESID 35 (A): CB 18.968 18.968 20.334 -1.366 RESID 35 (A): H 8.449 8.449 8.588 -0.139 RESID 36 (L): N 122.078 122.078 121.445 0.633 RESID 36 (L): HA 4.401 4.401 5.069 -0.668 RESID 36 (L): C 176.442 176.442 175.926 0.516 RESID 36 (L): CA 56.751 56.751 54.205 2.546 RESID 36 (L): CB 42.465 42.465 42.253 0.212 RESID 36 (L): H 8.073 8.073 8.350 -0.277 RESID 37 (Q): N 121.790 121.790 125.432 -3.642 RESID 37 (Q): HA 4.748 4.748 4.747 0.001 RESID 37 (Q): C 173.804 173.804 174.469 -0.665 RESID 37 (Q): CA 54.400 54.400 54.410 -0.009 RESID 37 (Q): CB 32.463 32.463 33.040 -0.577 RESID 37 (Q): H 8.397 8.397 9.309 -0.912 RESID 38 (I): N 123.702 123.702 123.942 -0.240 RESID 38 (I): HA 4.745 4.745 4.559 0.186 RESID 38 (I): C 174.808 174.808 175.027 -0.219 RESID 38 (I): CA 60.950 60.950 58.895 2.055 RESID 38 (I): CB 39.600 39.600 37.722 1.877 RESID 38 (I): H 9.213 9.213 8.511 0.702 RESID 39 (V): N 125.930 125.930 129.077 -3.147 RESID 39 (V): HA 5.016 5.016 4.643 0.373 RESID 39 (V): C 174.741 174.741 173.961 0.780 RESID 39 (V): CA 60.950 60.950 61.073 -0.123 RESID 39 (V): CB 34.426 34.426 33.505 0.920 RESID 39 (V): H 9.056 9.056 8.970 0.086 RESID 40 (A): N 127.551 127.551 130.054 -2.503 RESID 40 (A): HA 5.332 5.332 5.223 0.109 RESID 40 (A): C 175.948 175.948 175.270 0.678 RESID 40 (A): CA 50.280 50.280 50.221 0.059 RESID 40 (A): CB 24.063 24.063 23.569 0.494 RESID 40 (A): H 9.335 9.335 9.496 -0.161 RESID 41 (R): N 118.658 118.658 121.384 -2.726 RESID 41 (R): HA 5.219 5.219 5.249 -0.030 RESID 41 (R): C 176.310 176.310 175.487 0.823 RESID 41 (R): CA 54.100 54.100 53.402 0.698 RESID 41 (R): CB 32.428 32.428 31.608 0.820 RESID 41 (R): H 8.511 8.511 9.066 -0.555 RESID 42 (L): N 125.307 125.307 126.506 -1.199 RESID 42 (L): HA 4.926 4.926 4.730 0.196 RESID 42 (L): C 178.475 178.475 177.377 1.098 RESID 42 (L): CA 54.329 54.329 54.790 -0.461 RESID 42 (L): CB 41.497 41.497 43.034 -1.537 RESID 42 (L): H 9.038 9.038 9.021 0.017 RESID 43 (K): N 120.597 120.597 125.105 -4.508 RESID 43 (K): HA 3.833 3.833 3.977 -0.144 RESID 43 (K): C 178.342 178.342 178.373 -0.031 RESID 43 (K): CA 59.340 59.340 59.882 -0.542 RESID 43 (K): CB 33.445 33.445 32.554 0.890 RESID 43 (K): H 8.480 8.480 8.786 -0.306 RESID 44 (N): N 114.812 114.812 116.206 -1.394 RESID 44 (N): HA 4.476 4.476 4.549 -0.073 RESID 44 (N): C 176.032 176.032 176.630 -0.598 RESID 44 (N): CA 55.780 55.780 55.755 0.025 RESID 44 (N): CB 37.507 37.507 38.119 -0.612 RESID 44 (N): H 8.725 8.725 8.466 0.259 RESID 45 (N): N 115.093 115.093 116.029 -0.936 RESID 45 (N): HA 4.738 4.738 4.688 0.050 RESID 45 (N): C 175.513 175.513 174.803 0.710 RESID 45 (N): CA 52.769 52.769 52.400 0.369 RESID 45 (N): CB 39.211 39.211 38.717 0.494 RESID 45 (N): H 7.519 7.519 8.194 -0.675 RESID 46 (N): N 116.121 116.121 114.853 1.268 RESID 46 (N): HA 4.669 4.669 4.588 0.081 RESID 46 (N): C 174.816 174.816 174.392 0.424 RESID 46 (N): CA 54.800 54.800 54.611 0.189 RESID 46 (N): CB 39.279 39.279 37.227 2.052 RESID 46 (N): H 8.033 8.033 7.399 0.634 RESID 47 (R): N 119.917 119.917 118.636 1.281 RESID 47 (R): HA 4.253 4.253 4.262 -0.009 RESID 47 (R): C 175.845 175.845 175.089 0.756 RESID 47 (R): CA 57.084 57.084 56.925 0.159 RESID 47 (R): CB 31.785 31.785 31.237 0.548 RESID 47 (R): H 7.981 7.981 8.024 -0.043 RESID 48 (Q): N 123.497 123.497 124.628 -1.131 RESID 48 (Q): HA 5.242 5.242 5.004 0.238 RESID 48 (Q): C 175.629 175.629 174.901 0.728 RESID 48 (Q): CA 55.780 55.780 55.771 0.009 RESID 48 (Q): CB 31.190 31.190 29.270 1.920 RESID 48 (Q): H 8.737 8.737 8.499 0.238 RESID 49 (V): N 119.819 119.819 125.933 -6.114 RESID 49 (V): HA 4.773 4.773 4.534 0.239 RESID 49 (V): C 174.235 174.235 173.283 0.952 RESID 49 (V): CA 59.266 59.266 60.517 -1.251 RESID 49 (V): CB 36.000 36.000 36.446 -0.446 RESID 49 (V): H 9.150 9.150 9.185 -0.035 RESID 50 (C): N 120.721 120.721 125.388 -4.667 RESID 50 (C): HA 5.653 5.653 5.559 0.094 RESID 50 (C): C 174.078 174.078 174.768 -0.690 RESID 50 (C): CA 56.428 56.428 57.580 -1.152 RESID 50 (C): CB 45.270 45.270 27.751 17.519 RESID 50 (C): H 8.854 8.854 8.669 0.185 RESID 51 (I): N 124.038 124.038 123.528 0.510 RESID 51 (I): HA 4.510 4.510 4.387 0.123 RESID 51 (I): C 174.775 174.775 174.705 0.070 RESID 51 (I): CA 59.300 59.300 60.656 -1.356 RESID 51 (I): CB 39.603 39.603 40.055 -0.452 RESID 51 (I): H 8.934 8.934 8.997 -0.063 RESID 52 (D): N 127.393 127.393 123.072 4.321 RESID 52 (D): HA 3.745 3.745 4.270 -0.525 RESID 52 (D): CA 51.890 51.890 51.188 0.702 RESID 52 (D): CB 43.162 43.162 42.446 0.716 RESID 52 (D): H 8.098 8.098 8.124 -0.026 RESID 53 (P): HA 4.085 4.085 4.175 -0.090 RESID 53 (P): C 176.500 176.500 175.560 0.940 RESID 53 (P): CA 64.510 64.510 63.185 1.325 RESID 53 (P): CB 32.272 32.272 31.308 0.964 RESID 54 (K): N 116.899 116.899 116.811 0.088 RESID 54 (K): HA 4.205 4.205 4.307 -0.102 RESID 54 (K): C 176.791 176.791 177.137 -0.346 RESID 54 (K): CA 55.700 55.700 56.061 -0.361 RESID 54 (K): CB 30.800 30.800 32.718 -1.918 RESID 54 (K): H 8.129 8.129 7.417 0.712 RESID 55 (C): N 119.988 119.988 120.056 -0.068 RESID 55 (C): HA 4.397 4.397 4.314 0.083 RESID 55 (C): CA 57.075 57.075 58.018 -0.943 RESID 55 (C): CB 41.544 41.544 27.805 13.739 RESID 55 (C): H 7.989 7.989 7.353 0.636 RESID 56 (K): HA 4.127 4.127 4.140 -0.013 RESID 56 (K): C 178.326 178.326 178.019 0.307 RESID 56 (K): CA 60.600 60.600 58.874 1.726 RESID 56 (K): CB 32.800 32.800 32.644 0.156 RESID 57 (W): N 114.860 114.860 116.893 -2.033 RESID 57 (W): HA 4.905 4.905 4.615 0.290 RESID 57 (W): C 177.803 177.803 177.687 0.116 RESID 57 (W): CA 56.240 56.240 58.059 -1.819 RESID 57 (W): CB 28.925 28.925 28.023 0.902 RESID 57 (W): H 7.274 7.274 7.814 -0.540 RESID 58 (C): N 121.960 121.960 117.901 4.059 RESID 58 (C): HA 3.917 3.917 3.895 0.022 RESID 58 (C): C 175.480 175.480 177.254 -1.774 RESID 58 (C): CA 64.835 64.835 60.304 4.531 RESID 58 (C): CB 36.367 36.367 25.680 10.687 RESID 58 (C): H 7.780 7.780 7.098 0.682 RESID 59 (Q): N 119.203 119.203 119.746 -0.543 RESID 59 (Q): HA 3.947 3.947 3.945 0.002 RESID 59 (Q): C 178.152 178.152 178.588 -0.436 RESID 59 (Q): CA 59.663 59.663 59.197 0.466 RESID 59 (Q): CB 27.972 27.972 28.200 -0.228 RESID 59 (Q): H 8.073 8.073 7.626 0.447 RESID 60 (E): N 118.831 118.831 119.355 -0.524 RESID 60 (E): HA 4.121 4.121 4.182 -0.061 RESID 60 (E): C 178.367 178.367 178.884 -0.517 RESID 60 (E): CA 59.340 59.340 58.759 0.581 RESID 60 (E): CB 29.896 29.896 29.137 0.759 RESID 60 (E): H 8.085 8.085 7.781 0.304 RESID 61 (Y): N 118.802 118.802 121.964 -3.162 RESID 61 (Y): HA 4.330 4.330 4.187 0.143 RESID 61 (Y): C 177.629 177.629 177.383 0.246 RESID 61 (Y): CA 61.281 61.281 61.139 0.142 RESID 61 (Y): CB 38.956 38.956 38.115 0.841 RESID 61 (Y): H 7.666 7.666 8.520 -0.854 RESID 62 (L): N 119.351 119.351 118.956 0.395 RESID 62 (L): HA 3.867 3.867 3.601 0.266 RESID 62 (L): C 178.724 178.724 179.132 -0.408 RESID 62 (L): CA 57.619 57.619 58.161 -0.542 RESID 62 (L): CB 42.190 42.190 41.126 1.064 RESID 62 (L): H 8.275 8.275 8.626 -0.351 RESID 63 (E): N 118.049 118.049 117.303 0.746 RESID 63 (E): HA 3.997 3.997 4.033 -0.036 RESID 63 (E): C 178.649 178.649 178.324 0.325 RESID 63 (E): CA 59.143 59.143 58.827 0.316 RESID 63 (E): CB 29.896 29.896 29.002 0.894 RESID 63 (E): H 8.066 8.066 8.174 -0.108 RESID 64 (K): N 117.297 117.297 118.310 -1.013 RESID 64 (K): HA 4.228 4.228 4.193 0.035 RESID 64 (K): C 178.085 178.085 178.928 -0.843 RESID 64 (K): CA 57.820 57.820 58.276 -0.456 RESID 64 (K): CB 32.808 32.808 32.453 0.355 RESID 64 (K): H 7.572 7.572 7.412 0.160 RESID 65 (A): N 121.570 121.570 122.207 -0.637 RESID 65 (A): HA 4.174 4.174 4.096 0.078 RESID 65 (A): C 178.707 178.707 179.913 -1.206 RESID 65 (A): CA 53.800 53.800 54.542 -0.742 RESID 65 (A): CB 19.534 19.534 17.853 1.681 RESID 65 (A): H 7.964 7.964 8.247 -0.283 RESID 66 (L): N 117.399 117.399 117.769 -0.370 RESID 66 (L): HA 4.325 4.325 4.045 0.280 RESID 66 (L): C 177.264 177.264 177.782 -0.518 RESID 66 (L): CA 55.457 55.457 56.688 -1.231 RESID 66 (L): CB 42.500 42.500 42.009 0.491 RESID 66 (L): H 7.888 7.888 7.851 0.037 RESID 67 (N): N 118.846 118.846 114.822 4.024 RESID 67 (N): HA 4.770 4.770 4.861 -0.091 RESID 67 (N): C 174.094 174.094 173.790 0.304 RESID 67 (N): CA 53.434 53.434 52.520 0.914 RESID 67 (N): CB 39.279 39.279 39.454 -0.175 RESID 67 (N): H 7.959 7.959 7.889 0.070 N HA C CA CB H RESID 1 (K): 0.557 -0.106 ----- 0.212 -1.016 0.178 RESID 2 (P): ----- 0.067 0.917 -0.133 0.847 ----- RESID 3 (V): 2.226 -0.385 0.806 2.505 -1.498 0.356 RESID 4 (S): 2.644 0.219 -0.528 0.413 0.586 -0.440 RESID 5 (L): 3.170 0.411 1.730 -0.521 1.273 -0.136 RESID 6 (S): 1.215 -0.508 0.712 0.476 1.429 0.148 RESID 7 (Y): -1.880 -0.213 1.336 0.599 0.712 -0.212 RESID 8 (R): 2.114 0.014 1.196 0.478 0.133 0.190 RESID 9 (C): 1.057 0.316 ----- -3.229 12.739 0.052 RESID 10 (P): ----- -0.094 1.121 0.962 0.027 ----- RESID 11 (C): -3.936 0.087 ----- -5.001 10.541 -0.455 RESID 12 (R): ----- 0.023 0.458 0.081 0.077 ----- RESID 13 (F): 0.902 0.165 -0.127 0.371 -0.372 0.041 RESID 14 (F): -0.054 0.072 0.466 -0.454 -0.497 0.110 RESID 15 (E): -0.471 0.089 -0.248 0.011 -0.939 -0.200 RESID 16 (S): -0.888 0.363 -0.213 -0.768 1.609 0.347 RESID 17 (H): -2.339 -0.228 0.263 2.650 1.592 1.222 RESID 18 (V): -2.847 -0.131 0.662 0.185 -1.119 -0.011 RESID 19 (A): 3.362 -0.371 0.640 1.648 -1.854 -0.397 RESID 20 (R): 1.681 -0.262 1.142 0.157 -0.512 -0.106 RESID 21 (A): -2.578 0.043 0.038 -0.432 0.266 0.088 RESID 22 (N): 0.135 0.283 0.809 -0.378 0.383 -0.047 RESID 23 (V): 3.478 -0.385 -0.580 1.943 -0.774 0.354 RESID 24 (K): 0.725 0.088 -1.471 -0.581 1.835 0.458 RESID 25 (H): -2.960 -0.090 0.924 -0.004 -0.952 0.271 RESID 26 (L): -3.138 -0.124 0.979 2.150 -0.353 -0.304 RESID 27 (K): -0.601 0.061 -0.498 0.950 0.361 0.125 RESID 28 (I): -1.988 0.005 1.302 0.284 0.075 -0.090 RESID 29 (L): -2.486 0.056 0.229 0.556 3.421 -0.116 RESID 30 (N): 0.319 0.233 -0.453 -0.359 0.432 0.169 RESID 31 (T): 2.216 0.080 ----- -0.637 1.804 0.481 RESID 32 (P): ----- -0.067 0.059 0.043 0.416 ----- RESID 33 (N): -1.947 -0.267 -0.422 1.179 0.040 -0.019 RESID 34 (C): -0.852 0.327 0.476 -3.224 14.669 0.216 RESID 35 (A): 5.647 -0.185 2.535 0.896 -1.366 -0.139 RESID 36 (L): 0.633 -0.668 0.516 2.546 0.212 -0.277 RESID 37 (Q): -3.642 0.001 -0.665 -0.009 -0.577 -0.912 RESID 38 (I): -0.240 0.186 -0.219 2.055 1.877 0.702 RESID 39 (V): -3.147 0.373 0.780 -0.123 0.920 0.086 RESID 40 (A): -2.503 0.109 0.678 0.059 0.494 -0.161 RESID 41 (R): -2.726 -0.030 0.823 0.698 0.820 -0.555 RESID 42 (L): -1.199 0.196 1.098 -0.461 -1.537 0.017 RESID 43 (K): -4.508 -0.144 -0.031 -0.542 0.890 -0.306 RESID 44 (N): -1.394 -0.073 -0.598 0.025 -0.612 0.259 RESID 45 (N): -0.936 0.050 0.710 0.369 0.494 -0.675 RESID 46 (N): 1.268 0.081 0.424 0.189 2.052 0.634 RESID 47 (R): 1.281 -0.009 0.756 0.159 0.548 -0.043 RESID 48 (Q): -1.131 0.238 0.728 0.009 1.920 0.238 RESID 49 (V): -6.114 0.239 0.952 -1.251 -0.446 -0.035 RESID 50 (C): -4.667 0.094 -0.690 -1.152 17.519 0.185 RESID 51 (I): 0.510 0.123 0.070 -1.356 -0.452 -0.063 RESID 52 (D): 4.321 -0.525 ----- 0.702 0.716 -0.026 RESID 53 (P): ----- -0.090 0.940 1.325 0.964 ----- RESID 54 (K): 0.088 -0.102 -0.346 -0.361 -1.918 0.712 RESID 55 (C): -0.068 0.083 ----- -0.943 13.739 0.636 RESID 56 (K): ----- -0.013 0.307 1.726 0.156 ----- RESID 57 (W): -2.033 0.290 0.116 -1.819 0.902 -0.540 RESID 58 (C): 4.059 0.022 -1.774 4.531 10.687 0.682 RESID 59 (Q): -0.543 0.002 -0.436 0.466 -0.228 0.447 RESID 60 (E): -0.524 -0.061 -0.517 0.581 0.759 0.304 RESID 61 (Y): -3.162 0.143 0.246 0.142 0.841 -0.854 RESID 62 (L): 0.395 0.266 -0.408 -0.542 1.064 -0.351 RESID 63 (E): 0.746 -0.036 0.325 0.316 0.894 -0.108 RESID 64 (K): -1.013 0.035 -0.843 -0.456 0.355 0.160 RESID 65 (A): -0.637 0.078 -1.206 -0.742 1.681 -0.283 RESID 66 (L): -0.370 0.280 -0.518 -1.231 0.491 0.037 RESID 67 (N): 4.024 -0.091 0.304 0.914 -0.175 0.070 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 61 Average Difference: 0.340 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 68 Average Difference: -0.006 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 62 Average Difference: -0.261 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 68 Average Difference: -0.139 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 4.150 ppm Count: 68 Average Difference: -1.459 +/- 3.915 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 61 Average Difference: -0.035 +/- 0.390 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.904 -0.403 RESID 0 (M): C 176.102 176.102 174.530 1.572 RESID 0 (M): CA 55.781 55.781 54.493 1.288 RESID 0 (M): CB 33.455 33.455 35.990 -2.535 RESID 1 (K): N 124.708 124.708 123.698 1.010 RESID 1 (K): HA 4.638 4.638 4.717 -0.079 RESID 1 (K): CA 54.486 54.486 54.408 0.078 RESID 1 (K): CB 32.808 32.808 32.914 -0.106 RESID 1 (K): H 8.503 8.503 8.167 0.336 RESID 2 (P): HA 4.484 4.484 4.356 0.128 RESID 2 (P): C 177.031 177.031 176.456 0.575 RESID 2 (P): CA 63.200 63.200 62.432 0.768 RESID 2 (P): CB 32.161 32.161 32.161 0.000 RESID 3 (V): N 120.641 120.641 124.856 -4.215 RESID 3 (V): HA 4.119 4.119 3.887 0.232 RESID 3 (V): C 176.393 176.393 175.618 0.775 RESID 3 (V): CA 62.495 62.495 63.711 -1.216 RESID 3 (V): CB 33.100 33.100 32.591 0.509 RESID 3 (V): H 8.290 8.290 8.380 -0.090 RESID 4 (S): N 119.097 119.097 124.428 -5.331 RESID 4 (S): HA 4.470 4.470 4.678 -0.208 RESID 4 (S): C 174.617 174.617 174.750 -0.133 RESID 4 (S): CA 58.369 58.369 57.315 1.054 RESID 4 (S): CB 64.187 64.187 64.806 -0.619 RESID 4 (S): H 8.349 8.349 8.192 0.157 RESID 5 (L): N 124.723 124.723 119.888 4.835 RESID 5 (L): HA 4.380 4.380 4.107 0.273 RESID 5 (L): C 177.355 177.355 176.203 1.152 RESID 5 (L): CA 55.388 55.388 56.790 -1.402 RESID 5 (L): CB 42.515 42.515 41.354 1.161 RESID 5 (L): H 8.339 8.339 8.584 -0.245 RESID 6 (S): N 115.926 115.926 115.717 0.209 RESID 6 (S): HA 4.414 4.414 4.585 -0.171 RESID 6 (S): C 174.235 174.235 174.248 -0.013 RESID 6 (S): CA 58.369 58.369 57.213 1.156 RESID 6 (S): CB 64.187 64.187 62.389 1.798 RESID 6 (S): H 8.199 8.199 8.326 -0.127 RESID 7 (Y): N 122.124 122.124 122.334 -0.210 RESID 7 (Y): HA 4.576 4.576 4.464 0.112 RESID 7 (Y): C 175.530 175.530 175.816 -0.286 RESID 7 (Y): CA 58.008 58.008 58.948 -0.940 RESID 7 (Y): CB 38.969 38.969 38.838 0.131 RESID 7 (Y): H 8.049 8.049 7.593 0.456 RESID 8 (R): N 121.947 121.947 117.116 4.831 RESID 8 (R): HA 4.326 4.326 4.235 0.091 RESID 8 (R): C 175.845 175.845 173.748 2.097 RESID 8 (R): CA 56.104 56.104 55.395 0.709 RESID 8 (R): CB 31.100 31.100 31.843 -0.743 RESID 8 (R): H 8.177 8.177 6.849 1.328 RESID 9 (C): N 120.943 120.943 121.777 -0.834 RESID 9 (C): HA 4.954 4.954 4.580 0.374 RESID 9 (C): CA 53.127 53.127 57.259 -4.132 RESID 9 (C): CB 40.218 40.218 25.404 14.814 RESID 9 (C): H 8.173 8.173 8.571 -0.398 RESID 10 (P): HA 4.352 4.352 4.419 -0.067 RESID 10 (P): C 177.347 177.347 175.878 1.469 RESID 10 (P): CA 64.859 64.859 63.850 1.009 RESID 10 (P): CB 32.508 32.508 32.174 0.334 RESID 11 (C): N 114.096 114.096 116.315 -2.219 RESID 11 (C): HA 4.725 4.725 4.634 0.091 RESID 11 (C): CA 53.429 53.429 58.572 -5.143 RESID 11 (C): CB 39.279 39.279 29.033 10.246 RESID 11 (C): H 8.232 8.232 7.839 0.393 RESID 12 (R): HA 4.069 4.069 4.103 -0.034 RESID 12 (R): C 175.106 175.106 175.067 0.039 RESID 12 (R): CA 57.000 57.000 56.891 0.109 RESID 12 (R): CB 31.500 31.500 31.027 0.473 RESID 13 (F): N 116.259 116.259 118.112 -1.853 RESID 13 (F): HA 4.630 4.630 4.326 0.304 RESID 13 (F): C 174.227 174.227 174.756 -0.529 RESID 13 (F): CA 55.971 55.971 57.042 -1.071 RESID 13 (F): CB 41.059 41.059 40.123 0.936 RESID 13 (F): H 7.572 7.572 7.444 0.128 RESID 14 (F): N 119.623 119.623 118.304 1.319 RESID 14 (F): HA 4.936 4.936 4.822 0.114 RESID 14 (F): C 175.496 175.496 175.167 0.329 RESID 14 (F): CA 56.147 56.147 56.323 -0.176 RESID 14 (F): CB 41.544 41.544 42.712 -1.167 RESID 14 (F): H 8.450 8.450 8.318 0.132 RESID 15 (E): N 122.147 122.147 121.831 0.316 RESID 15 (E): HA 4.635 4.635 4.708 -0.073 RESID 15 (E): C 176.990 176.990 175.751 1.239 RESID 15 (E): CA 55.780 55.780 55.373 0.407 RESID 15 (E): CB 31.109 31.109 32.394 -1.284 RESID 15 (E): H 8.956 8.956 9.009 -0.053 RESID 16 (S): N 119.943 119.943 116.536 3.407 RESID 16 (S): HA 4.598 4.598 4.546 0.052 RESID 16 (S): C 174.385 174.385 173.291 1.094 RESID 16 (S): CA 59.799 59.799 57.528 2.272 RESID 16 (S): CB 64.517 64.517 63.937 0.580 RESID 16 (S): H 8.943 8.943 8.477 0.466 RESID 17 (H): N 119.124 119.124 116.753 2.371 RESID 17 (H): HA 4.700 4.700 4.262 0.438 RESID 17 (H): C 174.567 174.567 173.169 1.398 RESID 17 (H): CA 56.751 56.751 56.392 0.360 RESID 17 (H): CB 29.896 29.896 27.471 2.425 RESID 17 (H): H 8.649 8.649 8.516 0.133 RESID 18 (V): N 121.960 121.960 120.763 1.197 RESID 18 (V): HA 4.157 4.157 4.333 -0.176 RESID 18 (V): C 175.140 175.140 174.603 0.537 RESID 18 (V): CA 61.928 61.928 61.244 0.684 RESID 18 (V): CB 33.700 33.700 33.800 -0.100 RESID 18 (V): H 7.876 7.876 8.065 -0.189 RESID 19 (A): N 132.226 132.226 127.771 4.455 RESID 19 (A): HA 4.515 4.515 4.736 -0.221 RESID 19 (A): C 178.060 178.060 177.217 0.843 RESID 19 (A): CA 51.500 51.500 50.556 0.944 RESID 19 (A): CB 18.884 18.884 20.114 -1.230 RESID 19 (A): H 8.843 8.843 8.534 0.309 RESID 20 (R): N 125.791 125.791 124.150 1.641 RESID 20 (R): HA 2.837 2.837 3.223 -0.386 RESID 20 (R): C 178.459 178.459 176.451 2.008 RESID 20 (R): CA 58.639 58.639 58.001 0.638 RESID 20 (R): CB 28.925 28.925 29.581 -0.656 RESID 20 (R): H 8.196 8.196 8.487 -0.291 RESID 21 (A): N 117.396 117.396 119.081 -1.685 RESID 21 (A): HA 4.082 4.082 4.163 -0.081 RESID 21 (A): C 177.745 177.745 177.208 0.537 RESID 21 (A): CA 53.809 53.809 53.727 0.082 RESID 21 (A): CB 18.884 18.884 19.168 -0.284 RESID 21 (A): H 8.309 8.309 8.006 0.303 RESID 22 (N): N 113.201 113.201 114.653 -1.452 RESID 22 (N): HA 4.974 4.974 4.692 0.282 RESID 22 (N): C 174.999 174.999 173.914 1.085 RESID 22 (N): CA 52.590 52.590 52.638 -0.048 RESID 22 (N): CB 39.900 39.900 39.061 0.839 RESID 22 (N): H 7.796 7.796 7.794 0.002 RESID 23 (V): N 117.829 117.829 112.986 4.843 RESID 23 (V): HA 4.488 4.488 4.887 -0.399 RESID 23 (V): C 174.393 174.393 175.065 -0.672 RESID 23 (V): CA 62.250 62.250 60.359 1.891 RESID 23 (V): CB 33.700 33.700 34.910 -1.210 RESID 23 (V): H 7.477 7.477 6.956 0.521 RESID 24 (K): N 123.962 123.962 123.249 0.713 RESID 24 (K): HA 4.480 4.480 4.434 0.046 RESID 24 (K): C 175.090 175.090 176.602 -1.512 RESID 24 (K): CA 56.104 56.104 56.545 -0.441 RESID 24 (K): CB 35.396 35.396 33.505 1.891 RESID 24 (K): H 9.276 9.276 8.546 0.730 RESID 25 (H): N 115.921 115.921 118.897 -2.976 RESID 25 (H): HA 4.703 4.703 4.762 -0.059 RESID 25 (H): C 173.364 173.364 172.340 1.024 RESID 25 (H): CA 55.781 55.781 55.818 -0.037 RESID 25 (H): CB 32.161 32.161 33.184 -1.023 RESID 25 (H): H 7.964 7.964 7.652 0.312 RESID 26 (L): N 122.215 122.215 124.643 -2.428 RESID 26 (L): HA 4.968 4.968 4.528 0.440 RESID 26 (L): C 175.720 175.720 174.659 1.061 RESID 26 (L): CA 55.457 55.457 53.658 1.799 RESID 26 (L): CB 45.594 45.594 45.562 0.032 RESID 26 (L): H 8.076 8.076 8.247 -0.171 RESID 27 (K): N 122.738 122.738 123.108 -0.370 RESID 27 (K): HA 4.769 4.769 4.731 0.038 RESID 27 (K): C 173.953 173.953 174.656 -0.703 RESID 27 (K): CA 55.130 55.130 54.449 0.681 RESID 27 (K): CB 36.300 36.300 35.506 0.794 RESID 27 (K): H 9.113 9.113 8.681 0.432 RESID 28 (I): N 122.212 122.212 124.350 -2.138 RESID 28 (I): HA 4.776 4.776 4.733 0.043 RESID 28 (I): C 175.895 175.895 175.224 0.671 RESID 28 (I): CA 60.200 60.200 59.970 0.230 RESID 28 (I): CB 39.200 39.200 39.251 -0.051 RESID 28 (I): H 8.535 8.535 8.776 -0.241 RESID 29 (L): N 128.977 128.977 132.674 -3.697 RESID 29 (L): HA 4.715 4.715 4.570 0.145 RESID 29 (L): C 175.438 175.438 175.115 0.323 RESID 29 (L): CA 54.100 54.100 53.611 0.489 RESID 29 (L): CB 44.132 44.132 39.224 4.908 RESID 29 (L): H 9.137 9.137 8.825 0.312 RESID 30 (N): N 124.331 124.331 122.399 1.932 RESID 30 (N): HA 5.145 5.145 4.912 0.233 RESID 30 (N): C 174.335 174.335 174.227 0.108 RESID 30 (N): CA 52.413 52.413 51.721 0.691 RESID 30 (N): CB 39.600 39.600 38.797 0.803 RESID 30 (N): H 8.824 8.824 8.032 0.792 RESID 31 (T): N 118.685 118.685 116.894 1.791 RESID 31 (T): HA 4.796 4.796 4.801 -0.005 RESID 31 (T): CA 59.600 59.600 58.850 0.750 RESID 31 (T): CB 70.459 70.459 69.240 1.219 RESID 31 (T): H 8.456 8.456 7.705 0.751 RESID 32 (P): HA 4.290 4.290 4.474 -0.184 RESID 32 (P): C 177.197 177.197 177.236 -0.039 RESID 32 (P): CA 64.841 64.841 64.255 0.586 RESID 32 (P): CB 32.170 32.170 32.011 0.159 RESID 33 (N): N 112.484 112.484 114.812 -2.328 RESID 33 (N): HA 4.482 4.482 4.748 -0.267 RESID 33 (N): C 174.526 174.526 174.937 -0.411 RESID 33 (N): CA 54.945 54.945 53.784 1.161 RESID 33 (N): CB 38.632 38.632 39.449 -0.817 RESID 33 (N): H 8.470 8.470 8.834 -0.364 RESID 34 (C): N 116.720 116.720 116.438 0.282 RESID 34 (C): HA 4.927 4.927 4.670 0.257 RESID 34 (C): C 173.762 173.762 173.366 0.396 RESID 34 (C): CA 54.810 54.810 57.389 -2.579 RESID 34 (C): CB 44.100 44.100 30.572 13.528 RESID 34 (C): H 7.663 7.663 7.314 0.349 RESID 35 (A): N 125.254 125.254 122.524 2.730 RESID 35 (A): HA 4.297 4.297 4.436 -0.139 RESID 35 (A): C 176.882 176.882 176.373 0.509 RESID 35 (A): CA 52.413 52.413 51.852 0.561 RESID 35 (A): CB 18.968 18.968 19.635 -0.667 RESID 35 (A): H 8.449 8.449 8.281 0.168 RESID 36 (L): N 122.078 122.078 119.571 2.507 RESID 36 (L): HA 4.401 4.401 5.235 -0.834 RESID 36 (L): C 176.442 176.442 176.304 0.138 RESID 36 (L): CA 56.751 56.751 54.001 2.751 RESID 36 (L): CB 42.465 42.465 43.279 -0.814 RESID 36 (L): H 8.073 8.073 8.148 -0.075 RESID 37 (Q): N 121.790 121.790 124.169 -2.379 RESID 37 (Q): HA 4.748 4.748 4.933 -0.185 RESID 37 (Q): C 173.804 173.804 175.027 -1.223 RESID 37 (Q): CA 54.400 54.400 54.171 0.229 RESID 37 (Q): CB 32.463 32.463 32.240 0.223 RESID 37 (Q): H 8.397 8.397 8.698 -0.301 RESID 38 (I): N 123.702 123.702 122.458 1.244 RESID 38 (I): HA 4.745 4.745 4.560 0.185 RESID 38 (I): C 174.808 174.808 174.750 0.058 RESID 38 (I): CA 60.950 60.950 60.783 0.167 RESID 38 (I): CB 39.600 39.600 39.104 0.496 RESID 38 (I): H 9.213 9.213 8.525 0.688 RESID 39 (V): N 125.930 125.930 128.754 -2.824 RESID 39 (V): HA 5.016 5.016 4.888 0.128 RESID 39 (V): C 174.741 174.741 174.378 0.363 RESID 39 (V): CA 60.950 60.950 60.638 0.312 RESID 39 (V): CB 34.426 34.426 32.551 1.875 RESID 39 (V): H 9.056 9.056 8.704 0.352 RESID 40 (A): N 127.551 127.551 131.323 -3.772 RESID 40 (A): HA 5.332 5.332 5.022 0.310 RESID 40 (A): C 175.948 175.948 175.380 0.568 RESID 40 (A): CA 50.280 50.280 50.074 0.206 RESID 40 (A): CB 24.063 24.063 23.387 0.676 RESID 40 (A): H 9.335 9.335 9.480 -0.145 RESID 41 (R): N 118.658 118.658 120.439 -1.781 RESID 41 (R): HA 5.219 5.219 5.117 0.102 RESID 41 (R): C 176.310 176.310 175.596 0.714 RESID 41 (R): CA 54.100 54.100 53.356 0.744 RESID 41 (R): CB 32.428 32.428 31.495 0.933 RESID 41 (R): H 8.511 8.511 8.971 -0.460 RESID 42 (L): N 125.307 125.307 125.499 -0.192 RESID 42 (L): HA 4.926 4.926 4.761 0.165 RESID 42 (L): C 178.475 178.475 178.107 0.368 RESID 42 (L): CA 54.329 54.329 55.383 -1.054 RESID 42 (L): CB 41.497 41.497 42.148 -0.651 RESID 42 (L): H 9.038 9.038 8.973 0.065 RESID 43 (K): N 120.597 120.597 122.755 -2.158 RESID 43 (K): HA 3.833 3.833 3.950 -0.117 RESID 43 (K): C 178.342 178.342 178.869 -0.527 RESID 43 (K): CA 59.340 59.340 60.277 -0.937 RESID 43 (K): CB 33.445 33.445 32.432 1.012 RESID 43 (K): H 8.480 8.480 8.899 -0.419 RESID 44 (N): N 114.812 114.812 117.297 -2.485 RESID 44 (N): HA 4.476 4.476 4.525 -0.049 RESID 44 (N): C 176.032 176.032 176.534 -0.502 RESID 44 (N): CA 55.780 55.780 55.409 0.371 RESID 44 (N): CB 37.507 37.507 37.370 0.137 RESID 44 (N): H 8.725 8.725 8.463 0.262 RESID 45 (N): N 115.093 115.093 118.597 -3.504 RESID 45 (N): HA 4.738 4.738 4.589 0.149 RESID 45 (N): C 175.513 175.513 174.952 0.561 RESID 45 (N): CA 52.769 52.769 52.798 -0.029 RESID 45 (N): CB 39.211 39.211 38.600 0.611 RESID 45 (N): H 7.519 7.519 8.197 -0.678 RESID 46 (N): N 116.121 116.121 113.075 3.046 RESID 46 (N): HA 4.669 4.669 4.549 0.120 RESID 46 (N): C 174.816 174.816 173.830 0.986 RESID 46 (N): CA 54.800 54.800 54.586 0.214 RESID 46 (N): CB 39.279 39.279 37.682 1.597 RESID 46 (N): H 8.033 8.033 8.413 -0.380 RESID 47 (R): N 119.917 119.917 117.807 2.110 RESID 47 (R): HA 4.253 4.253 4.322 -0.069 RESID 47 (R): C 175.845 175.845 175.565 0.280 RESID 47 (R): CA 57.084 57.084 56.284 0.800 RESID 47 (R): CB 31.785 31.785 30.993 0.792 RESID 47 (R): H 7.981 7.981 7.904 0.077 RESID 48 (Q): N 123.497 123.497 123.755 -0.258 RESID 48 (Q): HA 5.242 5.242 5.133 0.109 RESID 48 (Q): C 175.629 175.629 174.930 0.699 RESID 48 (Q): CA 55.780 55.780 55.685 0.095 RESID 48 (Q): CB 31.190 31.190 29.819 1.371 RESID 48 (Q): H 8.737 8.737 8.447 0.290 RESID 49 (V): N 119.819 119.819 124.872 -5.053 RESID 49 (V): HA 4.773 4.773 4.505 0.268 RESID 49 (V): C 174.235 174.235 173.367 0.868 RESID 49 (V): CA 59.266 59.266 60.329 -1.063 RESID 49 (V): CB 36.000 36.000 36.782 -0.782 RESID 49 (V): H 9.150 9.150 9.094 0.056 RESID 50 (C): N 120.721 120.721 122.275 -1.554 RESID 50 (C): HA 5.653 5.653 5.783 -0.130 RESID 50 (C): C 174.078 174.078 175.207 -1.129 RESID 50 (C): CA 56.428 56.428 57.409 -0.981 RESID 50 (C): CB 45.270 45.270 28.287 16.983 RESID 50 (C): H 8.854 8.854 8.781 0.073 RESID 51 (I): N 124.038 124.038 122.603 1.435 RESID 51 (I): HA 4.510 4.510 4.442 0.068 RESID 51 (I): C 174.775 174.775 174.640 0.135 RESID 51 (I): CA 59.300 59.300 60.552 -1.252 RESID 51 (I): CB 39.603 39.603 40.874 -1.271 RESID 51 (I): H 8.934 8.934 9.075 -0.141 RESID 52 (D): N 127.393 127.393 123.742 3.651 RESID 52 (D): HA 3.745 3.745 4.204 -0.459 RESID 52 (D): CA 51.890 51.890 51.121 0.769 RESID 52 (D): CB 43.162 43.162 42.421 0.741 RESID 52 (D): H 8.098 8.098 8.082 0.016 RESID 53 (P): HA 4.085 4.085 4.275 -0.190 RESID 53 (P): C 176.500 176.500 176.266 0.234 RESID 53 (P): CA 64.510 64.510 62.868 1.642 RESID 53 (P): CB 32.272 32.272 31.125 1.147 RESID 54 (K): N 116.899 116.899 117.362 -0.463 RESID 54 (K): HA 4.205 4.205 4.328 -0.123 RESID 54 (K): C 176.791 176.791 177.224 -0.433 RESID 54 (K): CA 55.700 55.700 56.107 -0.407 RESID 54 (K): CB 30.800 30.800 32.854 -2.054 RESID 54 (K): H 8.129 8.129 7.477 0.652 RESID 55 (C): N 119.988 119.988 119.664 0.324 RESID 55 (C): HA 4.397 4.397 4.376 0.021 RESID 55 (C): CA 57.075 57.075 57.684 -0.609 RESID 55 (C): CB 41.544 41.544 27.828 13.716 RESID 55 (C): H 7.989 7.989 7.466 0.523 RESID 56 (K): HA 4.127 4.127 4.132 -0.005 RESID 56 (K): C 178.326 178.326 178.091 0.235 RESID 56 (K): CA 60.600 60.600 58.755 1.845 RESID 56 (K): CB 32.800 32.800 32.609 0.191 RESID 57 (W): N 114.860 114.860 116.705 -1.845 RESID 57 (W): HA 4.905 4.905 4.698 0.207 RESID 57 (W): C 177.803 177.803 177.454 0.349 RESID 57 (W): CA 56.240 56.240 57.891 -1.651 RESID 57 (W): CB 28.925 28.925 27.545 1.380 RESID 57 (W): H 7.274 7.274 7.996 -0.722 RESID 58 (C): N 121.960 121.960 116.668 5.292 RESID 58 (C): HA 3.917 3.917 4.151 -0.234 RESID 58 (C): C 175.480 175.480 177.188 -1.708 RESID 58 (C): CA 64.835 64.835 60.155 4.680 RESID 58 (C): CB 36.367 36.367 25.569 10.798 RESID 58 (C): H 7.780 7.780 7.328 0.452 RESID 59 (Q): N 119.203 119.203 121.363 -2.160 RESID 59 (Q): HA 3.947 3.947 3.894 0.053 RESID 59 (Q): C 178.152 178.152 178.107 0.045 RESID 59 (Q): CA 59.663 59.663 59.063 0.600 RESID 59 (Q): CB 27.972 27.972 28.003 -0.031 RESID 59 (Q): H 8.073 8.073 8.257 -0.184 RESID 60 (E): N 118.831 118.831 118.725 0.106 RESID 60 (E): HA 4.121 4.121 4.111 0.010 RESID 60 (E): C 178.367 178.367 178.842 -0.475 RESID 60 (E): CA 59.340 59.340 58.760 0.580 RESID 60 (E): CB 29.896 29.896 29.692 0.204 RESID 60 (E): H 8.085 8.085 7.874 0.211 RESID 61 (Y): N 118.802 118.802 121.212 -2.410 RESID 61 (Y): HA 4.330 4.330 4.271 0.059 RESID 61 (Y): C 177.629 177.629 177.026 0.603 RESID 61 (Y): CA 61.281 61.281 61.020 0.261 RESID 61 (Y): CB 38.956 38.956 38.395 0.561 RESID 61 (Y): H 7.666 7.666 7.895 -0.229 RESID 62 (L): N 119.351 119.351 118.659 0.692 RESID 62 (L): HA 3.867 3.867 3.341 0.526 RESID 62 (L): C 178.724 178.724 178.895 -0.171 RESID 62 (L): CA 57.619 57.619 57.671 -0.052 RESID 62 (L): CB 42.190 42.190 41.082 1.108 RESID 62 (L): H 8.275 8.275 8.279 -0.004 RESID 63 (E): N 118.049 118.049 117.023 1.026 RESID 63 (E): HA 3.997 3.997 4.120 -0.123 RESID 63 (E): C 178.649 178.649 179.241 -0.592 RESID 63 (E): CA 59.143 59.143 58.751 0.392 RESID 63 (E): CB 29.896 29.896 29.089 0.807 RESID 63 (E): H 8.066 8.066 7.917 0.149 RESID 64 (K): N 117.297 117.297 120.762 -3.465 RESID 64 (K): HA 4.228 4.228 4.110 0.118 RESID 64 (K): C 178.085 178.085 179.103 -1.018 RESID 64 (K): CA 57.820 57.820 59.080 -1.260 RESID 64 (K): CB 32.808 32.808 32.540 0.268 RESID 64 (K): H 7.572 7.572 7.630 -0.058 RESID 65 (A): N 121.570 121.570 121.087 0.483 RESID 65 (A): HA 4.174 4.174 4.180 -0.006 RESID 65 (A): C 178.707 178.707 179.654 -0.947 RESID 65 (A): CA 53.800 53.800 54.715 -0.915 RESID 65 (A): CB 19.534 19.534 18.325 1.209 RESID 65 (A): H 7.964 7.964 8.417 -0.453 RESID 66 (L): N 117.399 117.399 118.118 -0.719 RESID 66 (L): HA 4.325 4.325 4.137 0.188 RESID 66 (L): C 177.264 177.264 177.703 -0.439 RESID 66 (L): CA 55.457 55.457 56.193 -0.736 RESID 66 (L): CB 42.500 42.500 41.623 0.877 RESID 66 (L): H 7.888 7.888 7.666 0.222 RESID 67 (N): N 118.846 118.846 116.313 2.533 RESID 67 (N): HA 4.770 4.770 4.779 -0.009 RESID 67 (N): C 174.094 174.094 174.647 -0.553 RESID 67 (N): CA 53.434 53.434 53.096 0.337 RESID 67 (N): CB 39.279 39.279 39.605 -0.326 RESID 67 (N): H 7.959 7.959 8.001 -0.042 N HA C CA CB H RESID 1 (K): 1.010 -0.079 ----- 0.078 -0.106 0.336 RESID 2 (P): ----- 0.128 0.575 0.768 0.000 ----- RESID 3 (V): -4.215 0.232 0.775 -1.216 0.509 -0.090 RESID 4 (S): -5.331 -0.208 -0.133 1.054 -0.619 0.157 RESID 5 (L): 4.835 0.273 1.152 -1.402 1.161 -0.245 RESID 6 (S): 0.209 -0.171 -0.013 1.156 1.798 -0.127 RESID 7 (Y): -0.210 0.112 -0.286 -0.940 0.131 0.456 RESID 8 (R): 4.831 0.091 2.097 0.709 -0.743 1.328 RESID 9 (C): -0.834 0.374 ----- -4.132 14.814 -0.398 RESID 10 (P): ----- -0.067 1.469 1.009 0.334 ----- RESID 11 (C): -2.219 0.091 ----- -5.143 10.246 0.393 RESID 12 (R): ----- -0.034 0.039 0.109 0.473 ----- RESID 13 (F): -1.853 0.304 -0.529 -1.071 0.936 0.128 RESID 14 (F): 1.319 0.114 0.329 -0.176 -1.167 0.132 RESID 15 (E): 0.316 -0.073 1.239 0.407 -1.284 -0.053 RESID 16 (S): 3.407 0.052 1.094 2.272 0.580 0.466 RESID 17 (H): 2.371 0.438 1.398 0.360 2.425 0.133 RESID 18 (V): 1.197 -0.176 0.537 0.684 -0.100 -0.189 RESID 19 (A): 4.455 -0.221 0.843 0.944 -1.230 0.309 RESID 20 (R): 1.641 -0.386 2.008 0.638 -0.656 -0.291 RESID 21 (A): -1.685 -0.081 0.537 0.082 -0.284 0.303 RESID 22 (N): -1.452 0.282 1.085 -0.048 0.839 0.002 RESID 23 (V): 4.843 -0.399 -0.672 1.891 -1.210 0.521 RESID 24 (K): 0.713 0.046 -1.512 -0.441 1.891 0.730 RESID 25 (H): -2.976 -0.059 1.024 -0.037 -1.023 0.312 RESID 26 (L): -2.428 0.440 1.061 1.799 0.032 -0.171 RESID 27 (K): -0.370 0.038 -0.703 0.681 0.794 0.432 RESID 28 (I): -2.138 0.043 0.671 0.230 -0.051 -0.241 RESID 29 (L): -3.697 0.145 0.323 0.489 4.908 0.312 RESID 30 (N): 1.932 0.233 0.108 0.691 0.803 0.792 RESID 31 (T): 1.791 -0.005 ----- 0.750 1.219 0.751 RESID 32 (P): ----- -0.184 -0.039 0.586 0.159 ----- RESID 33 (N): -2.328 -0.267 -0.411 1.161 -0.817 -0.364 RESID 34 (C): 0.282 0.257 0.396 -2.579 13.528 0.349 RESID 35 (A): 2.730 -0.139 0.509 0.561 -0.667 0.168 RESID 36 (L): 2.507 -0.834 0.138 2.751 -0.814 -0.075 RESID 37 (Q): -2.379 -0.185 -1.223 0.229 0.223 -0.301 RESID 38 (I): 1.244 0.185 0.058 0.167 0.496 0.688 RESID 39 (V): -2.824 0.128 0.363 0.312 1.875 0.352 RESID 40 (A): -3.772 0.310 0.568 0.206 0.676 -0.145 RESID 41 (R): -1.781 0.102 0.714 0.744 0.933 -0.460 RESID 42 (L): -0.192 0.165 0.368 -1.054 -0.651 0.065 RESID 43 (K): -2.158 -0.117 -0.527 -0.937 1.012 -0.419 RESID 44 (N): -2.485 -0.049 -0.502 0.371 0.137 0.262 RESID 45 (N): -3.504 0.149 0.561 -0.029 0.611 -0.678 RESID 46 (N): 3.046 0.120 0.986 0.214 1.597 -0.380 RESID 47 (R): 2.110 -0.069 0.280 0.800 0.792 0.077 RESID 48 (Q): -0.258 0.109 0.699 0.095 1.371 0.290 RESID 49 (V): -5.053 0.268 0.868 -1.063 -0.782 0.056 RESID 50 (C): -1.554 -0.130 -1.129 -0.981 16.983 0.073 RESID 51 (I): 1.435 0.068 0.135 -1.252 -1.271 -0.141 RESID 52 (D): 3.651 -0.459 ----- 0.769 0.741 0.016 RESID 53 (P): ----- -0.190 0.234 1.642 1.147 ----- RESID 54 (K): -0.463 -0.123 -0.433 -0.407 -2.054 0.652 RESID 55 (C): 0.324 0.021 ----- -0.609 13.716 0.523 RESID 56 (K): ----- -0.005 0.235 1.845 0.191 ----- RESID 57 (W): -1.845 0.207 0.349 -1.651 1.380 -0.722 RESID 58 (C): 5.292 -0.234 -1.708 4.680 10.798 0.452 RESID 59 (Q): -2.160 0.053 0.045 0.600 -0.031 -0.184 RESID 60 (E): 0.106 0.010 -0.475 0.580 0.204 0.211 RESID 61 (Y): -2.410 0.059 0.603 0.261 0.561 -0.229 RESID 62 (L): 0.692 0.526 -0.171 -0.052 1.108 -0.004 RESID 63 (E): 1.026 -0.123 -0.592 0.392 0.807 0.149 RESID 64 (K): -3.465 0.118 -1.018 -1.260 0.268 -0.058 RESID 65 (A): 0.483 -0.006 -0.947 -0.915 1.209 -0.453 RESID 66 (L): -0.719 0.188 -0.439 -0.736 0.877 0.222 RESID 67 (N): 2.533 -0.009 -0.553 0.337 -0.326 -0.042 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 61 Average Difference: 0.105 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 68 Average Difference: -0.015 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 62 Average Difference: -0.226 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 68 Average Difference: -0.136 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 4.179 ppm Count: 68 Average Difference: -1.454 +/- 3.947 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 61 Average Difference: -0.101 +/- 0.386 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 5.149 -0.648 RESID 0 (M): C 176.102 176.102 174.513 1.589 RESID 0 (M): CA 55.781 55.781 54.685 1.096 RESID 0 (M): CB 33.455 33.455 35.039 -1.584 RESID 1 (K): N 124.708 124.708 122.959 1.749 RESID 1 (K): HA 4.638 4.638 4.883 -0.245 RESID 1 (K): CA 54.486 54.486 54.372 0.114 RESID 1 (K): CB 32.808 32.808 33.663 -0.855 RESID 1 (K): H 8.503 8.503 8.163 0.340 RESID 2 (P): HA 4.484 4.484 4.451 0.033 RESID 2 (P): C 177.031 177.031 176.820 0.211 RESID 2 (P): CA 63.200 63.200 62.856 0.344 RESID 2 (P): CB 32.161 32.161 32.039 0.122 RESID 3 (V): N 120.641 120.641 126.197 -5.556 RESID 3 (V): HA 4.119 4.119 3.847 0.272 RESID 3 (V): C 176.393 176.393 176.968 -0.575 RESID 3 (V): CA 62.495 62.495 63.818 -1.323 RESID 3 (V): CB 33.100 33.100 31.787 1.313 RESID 3 (V): H 8.290 8.290 8.548 -0.258 RESID 4 (S): N 119.097 119.097 112.277 6.820 RESID 4 (S): HA 4.470 4.470 3.883 0.587 RESID 4 (S): C 174.617 174.617 173.710 0.907 RESID 4 (S): CA 58.369 58.369 58.201 0.168 RESID 4 (S): CB 64.187 64.187 63.067 1.120 RESID 4 (S): H 8.349 8.349 8.285 0.064 RESID 5 (L): N 124.723 124.723 120.414 4.309 RESID 5 (L): HA 4.380 4.380 4.567 -0.187 RESID 5 (L): C 177.355 177.355 175.143 2.212 RESID 5 (L): CA 55.388 55.388 56.383 -0.995 RESID 5 (L): CB 42.515 42.515 42.629 -0.114 RESID 5 (L): H 8.339 8.339 8.027 0.312 RESID 6 (S): N 115.926 115.926 117.666 -1.740 RESID 6 (S): HA 4.414 4.414 4.836 -0.422 RESID 6 (S): C 174.235 174.235 173.572 0.663 RESID 6 (S): CA 58.369 58.369 58.380 -0.011 RESID 6 (S): CB 64.187 64.187 62.363 1.824 RESID 6 (S): H 8.199 8.199 8.396 -0.197 RESID 7 (Y): N 122.124 122.124 122.374 -0.250 RESID 7 (Y): HA 4.576 4.576 4.670 -0.094 RESID 7 (Y): C 175.530 175.530 174.138 1.392 RESID 7 (Y): CA 58.008 58.008 56.590 1.419 RESID 7 (Y): CB 38.969 38.969 38.794 0.175 RESID 7 (Y): H 8.049 8.049 7.969 0.080 RESID 8 (R): N 121.947 121.947 117.364 4.583 RESID 8 (R): HA 4.326 4.326 3.914 0.412 RESID 8 (R): C 175.845 175.845 174.943 0.902 RESID 8 (R): CA 56.104 56.104 56.373 -0.269 RESID 8 (R): CB 31.100 31.100 29.521 1.579 RESID 8 (R): H 8.177 8.177 7.850 0.327 RESID 9 (C): N 120.943 120.943 121.215 -0.272 RESID 9 (C): HA 4.954 4.954 4.448 0.506 RESID 9 (C): CA 53.127 53.127 57.206 -4.080 RESID 9 (C): CB 40.218 40.218 26.419 13.799 RESID 9 (C): H 8.173 8.173 8.428 -0.255 RESID 10 (P): HA 4.352 4.352 4.253 0.099 RESID 10 (P): C 177.347 177.347 176.104 1.243 RESID 10 (P): CA 64.859 64.859 63.425 1.434 RESID 10 (P): CB 32.508 32.508 32.045 0.463 RESID 11 (C): N 114.096 114.096 116.562 -2.466 RESID 11 (C): HA 4.725 4.725 4.687 0.038 RESID 11 (C): CA 53.429 53.429 57.701 -4.272 RESID 11 (C): CB 39.279 39.279 27.218 12.062 RESID 11 (C): H 8.232 8.232 7.913 0.319 RESID 12 (R): HA 4.069 4.069 4.071 -0.002 RESID 12 (R): C 175.106 175.106 175.110 -0.004 RESID 12 (R): CA 57.000 57.000 57.086 -0.086 RESID 12 (R): CB 31.500 31.500 30.696 0.804 RESID 13 (F): N 116.259 116.259 117.412 -1.153 RESID 13 (F): HA 4.630 4.630 4.477 0.153 RESID 13 (F): C 174.227 174.227 174.211 0.016 RESID 13 (F): CA 55.971 55.971 57.035 -1.065 RESID 13 (F): CB 41.059 41.059 40.519 0.540 RESID 13 (F): H 7.572 7.572 7.650 -0.078 RESID 14 (F): N 119.623 119.623 117.802 1.821 RESID 14 (F): HA 4.936 4.936 4.849 0.087 RESID 14 (F): C 175.496 175.496 174.838 0.658 RESID 14 (F): CA 56.147 56.147 56.562 -0.415 RESID 14 (F): CB 41.544 41.544 42.309 -0.765 RESID 14 (F): H 8.450 8.450 8.170 0.280 RESID 15 (E): N 122.147 122.147 122.181 -0.034 RESID 15 (E): HA 4.635 4.635 4.679 -0.044 RESID 15 (E): C 176.990 176.990 177.720 -0.730 RESID 15 (E): CA 55.780 55.780 54.886 0.894 RESID 15 (E): CB 31.109 31.109 31.657 -0.548 RESID 15 (E): H 8.956 8.956 9.111 -0.155 RESID 16 (S): N 119.943 119.943 122.489 -2.546 RESID 16 (S): HA 4.598 4.598 4.245 0.353 RESID 16 (S): C 174.385 174.385 174.437 -0.052 RESID 16 (S): CA 59.799 59.799 60.497 -0.698 RESID 16 (S): CB 64.517 64.517 63.290 1.227 RESID 16 (S): H 8.943 8.943 8.880 0.063 RESID 17 (H): N 119.124 119.124 117.258 1.866 RESID 17 (H): HA 4.700 4.700 4.856 -0.156 RESID 17 (H): C 174.567 174.567 173.312 1.255 RESID 17 (H): CA 56.751 56.751 54.538 2.213 RESID 17 (H): CB 29.896 29.896 29.865 0.031 RESID 17 (H): H 8.649 8.649 8.804 -0.155 RESID 18 (V): N 121.960 121.960 123.387 -1.427 RESID 18 (V): HA 4.157 4.157 4.278 -0.121 RESID 18 (V): C 175.140 175.140 174.907 0.233 RESID 18 (V): CA 61.928 61.928 61.569 0.359 RESID 18 (V): CB 33.700 33.700 33.754 -0.054 RESID 18 (V): H 7.876 7.876 8.275 -0.399 RESID 19 (A): N 132.226 132.226 128.573 3.653 RESID 19 (A): HA 4.515 4.515 4.807 -0.292 RESID 19 (A): C 178.060 178.060 176.885 1.175 RESID 19 (A): CA 51.500 51.500 50.405 1.095 RESID 19 (A): CB 18.884 18.884 20.762 -1.878 RESID 19 (A): H 8.843 8.843 8.747 0.096 RESID 20 (R): N 125.791 125.791 124.483 1.308 RESID 20 (R): HA 2.837 2.837 3.335 -0.498 RESID 20 (R): C 178.459 178.459 177.700 0.759 RESID 20 (R): CA 58.639 58.639 57.820 0.819 RESID 20 (R): CB 28.925 28.925 28.897 0.028 RESID 20 (R): H 8.196 8.196 8.132 0.064 RESID 21 (A): N 117.396 117.396 120.231 -2.835 RESID 21 (A): HA 4.082 4.082 3.989 0.093 RESID 21 (A): C 177.745 177.745 177.695 0.050 RESID 21 (A): CA 53.809 53.809 54.552 -0.743 RESID 21 (A): CB 18.884 18.884 18.427 0.457 RESID 21 (A): H 8.309 8.309 8.267 0.042 RESID 22 (N): N 113.201 113.201 112.232 0.969 RESID 22 (N): HA 4.974 4.974 4.727 0.247 RESID 22 (N): C 174.999 174.999 173.884 1.115 RESID 22 (N): CA 52.590 52.590 52.791 -0.201 RESID 22 (N): CB 39.900 39.900 40.206 -0.306 RESID 22 (N): H 7.796 7.796 7.909 -0.113 RESID 23 (V): N 117.829 117.829 114.176 3.653 RESID 23 (V): HA 4.488 4.488 4.867 -0.379 RESID 23 (V): C 174.393 174.393 175.495 -1.102 RESID 23 (V): CA 62.250 62.250 60.226 2.024 RESID 23 (V): CB 33.700 33.700 34.578 -0.878 RESID 23 (V): H 7.477 7.477 7.308 0.169 RESID 24 (K): N 123.962 123.962 124.228 -0.266 RESID 24 (K): HA 4.480 4.480 4.324 0.156 RESID 24 (K): C 175.090 175.090 176.641 -1.551 RESID 24 (K): CA 56.104 56.104 57.219 -1.115 RESID 24 (K): CB 35.396 35.396 33.209 2.187 RESID 24 (K): H 9.276 9.276 8.849 0.427 RESID 25 (H): N 115.921 115.921 119.731 -3.810 RESID 25 (H): HA 4.703 4.703 4.887 -0.184 RESID 25 (H): C 173.364 173.364 172.659 0.705 RESID 25 (H): CA 55.781 55.781 55.428 0.352 RESID 25 (H): CB 32.161 32.161 31.995 0.166 RESID 25 (H): H 7.964 7.964 7.619 0.345 RESID 26 (L): N 122.215 122.215 125.402 -3.187 RESID 26 (L): HA 4.968 4.968 4.903 0.065 RESID 26 (L): C 175.720 175.720 174.627 1.093 RESID 26 (L): CA 55.457 55.457 53.228 2.229 RESID 26 (L): CB 45.594 45.594 45.771 -0.177 RESID 26 (L): H 8.076 8.076 8.371 -0.295 RESID 27 (K): N 122.738 122.738 121.302 1.436 RESID 27 (K): HA 4.769 4.769 4.678 0.091 RESID 27 (K): C 173.953 173.953 174.756 -0.803 RESID 27 (K): CA 55.130 55.130 54.217 0.913 RESID 27 (K): CB 36.300 36.300 36.037 0.263 RESID 27 (K): H 9.113 9.113 8.864 0.249 RESID 28 (I): N 122.212 122.212 122.572 -0.360 RESID 28 (I): HA 4.776 4.776 4.813 -0.037 RESID 28 (I): C 175.895 175.895 176.250 -0.355 RESID 28 (I): CA 60.200 60.200 60.821 -0.621 RESID 28 (I): CB 39.200 39.200 38.860 0.340 RESID 28 (I): H 8.535 8.535 8.594 -0.059 RESID 29 (L): N 128.977 128.977 131.657 -2.680 RESID 29 (L): HA 4.715 4.715 4.719 -0.004 RESID 29 (L): C 175.438 175.438 174.569 0.869 RESID 29 (L): CA 54.100 54.100 53.086 1.014 RESID 29 (L): CB 44.132 44.132 41.489 2.643 RESID 29 (L): H 9.137 9.137 8.625 0.512 RESID 30 (N): N 124.331 124.331 120.986 3.345 RESID 30 (N): HA 5.145 5.145 4.925 0.220 RESID 30 (N): C 174.335 174.335 174.736 -0.401 RESID 30 (N): CA 52.413 52.413 50.861 1.552 RESID 30 (N): CB 39.600 39.600 37.706 1.894 RESID 30 (N): H 8.824 8.824 8.062 0.762 RESID 31 (T): N 118.685 118.685 114.460 4.225 RESID 31 (T): HA 4.796 4.796 4.804 -0.008 RESID 31 (T): CA 59.600 59.600 59.502 0.098 RESID 31 (T): CB 70.459 70.459 69.450 1.009 RESID 31 (T): H 8.456 8.456 7.713 0.743 RESID 32 (P): HA 4.290 4.290 4.341 -0.051 RESID 32 (P): C 177.197 177.197 177.080 0.117 RESID 32 (P): CA 64.841 64.841 64.805 0.036 RESID 32 (P): CB 32.170 32.170 31.746 0.424 RESID 33 (N): N 112.484 112.484 113.129 -0.645 RESID 33 (N): HA 4.482 4.482 4.700 -0.218 RESID 33 (N): C 174.526 174.526 174.334 0.192 RESID 33 (N): CA 54.945 54.945 53.659 1.286 RESID 33 (N): CB 38.632 38.632 38.605 0.027 RESID 33 (N): H 8.470 8.470 8.457 0.013 RESID 34 (C): N 116.720 116.720 116.196 0.524 RESID 34 (C): HA 4.927 4.927 4.609 0.318 RESID 34 (C): C 173.762 173.762 172.756 1.006 RESID 34 (C): CA 54.810 54.810 57.161 -2.351 RESID 34 (C): CB 44.100 44.100 29.470 14.630 RESID 34 (C): H 7.663 7.663 7.465 0.198 RESID 35 (A): N 125.254 125.254 122.333 2.921 RESID 35 (A): HA 4.297 4.297 4.481 -0.184 RESID 35 (A): C 176.882 176.882 176.342 0.540 RESID 35 (A): CA 52.413 52.413 51.510 0.903 RESID 35 (A): CB 18.968 18.968 20.011 -1.043 RESID 35 (A): H 8.449 8.449 8.282 0.167 RESID 36 (L): N 122.078 122.078 119.832 2.246 RESID 36 (L): HA 4.401 4.401 4.879 -0.478 RESID 36 (L): C 176.442 176.442 175.796 0.646 RESID 36 (L): CA 56.751 56.751 53.904 2.847 RESID 36 (L): CB 42.465 42.465 41.620 0.845 RESID 36 (L): H 8.073 8.073 8.191 -0.118 RESID 37 (Q): N 121.790 121.790 126.900 -5.110 RESID 37 (Q): HA 4.748 4.748 4.792 -0.044 RESID 37 (Q): C 173.804 173.804 174.494 -0.690 RESID 37 (Q): CA 54.400 54.400 53.998 0.402 RESID 37 (Q): CB 32.463 32.463 33.017 -0.554 RESID 37 (Q): H 8.397 8.397 9.040 -0.643 RESID 38 (I): N 123.702 123.702 121.626 2.076 RESID 38 (I): HA 4.745 4.745 4.615 0.130 RESID 38 (I): C 174.808 174.808 175.404 -0.596 RESID 38 (I): CA 60.950 60.950 59.020 1.930 RESID 38 (I): CB 39.600 39.600 39.086 0.514 RESID 38 (I): H 9.213 9.213 8.845 0.368 RESID 39 (V): N 125.930 125.930 127.574 -1.644 RESID 39 (V): HA 5.016 5.016 4.732 0.284 RESID 39 (V): C 174.741 174.741 173.873 0.868 RESID 39 (V): CA 60.950 60.950 60.901 0.049 RESID 39 (V): CB 34.426 34.426 34.523 -0.097 RESID 39 (V): H 9.056 9.056 8.357 0.699 RESID 40 (A): N 127.551 127.551 129.347 -1.796 RESID 40 (A): HA 5.332 5.332 5.153 0.179 RESID 40 (A): C 175.948 175.948 175.152 0.796 RESID 40 (A): CA 50.280 50.280 50.327 -0.047 RESID 40 (A): CB 24.063 24.063 23.551 0.512 RESID 40 (A): H 9.335 9.335 9.435 -0.100 RESID 41 (R): N 118.658 118.658 120.948 -2.290 RESID 41 (R): HA 5.219 5.219 5.331 -0.112 RESID 41 (R): C 176.310 176.310 175.383 0.927 RESID 41 (R): CA 54.100 54.100 53.394 0.706 RESID 41 (R): CB 32.428 32.428 32.229 0.199 RESID 41 (R): H 8.511 8.511 9.005 -0.494 RESID 42 (L): N 125.307 125.307 127.109 -1.802 RESID 42 (L): HA 4.926 4.926 4.783 0.143 RESID 42 (L): C 178.475 178.475 177.162 1.313 RESID 42 (L): CA 54.329 54.329 55.411 -1.082 RESID 42 (L): CB 41.497 41.497 43.473 -1.976 RESID 42 (L): H 9.038 9.038 9.111 -0.073 RESID 43 (K): N 120.597 120.597 126.847 -6.250 RESID 43 (K): HA 3.833 3.833 3.951 -0.118 RESID 43 (K): C 178.342 178.342 178.290 0.052 RESID 43 (K): CA 59.340 59.340 59.656 -0.316 RESID 43 (K): CB 33.445 33.445 32.298 1.147 RESID 43 (K): H 8.480 8.480 8.940 -0.460 RESID 44 (N): N 114.812 114.812 116.965 -2.153 RESID 44 (N): HA 4.476 4.476 4.513 -0.037 RESID 44 (N): C 176.032 176.032 176.198 -0.166 RESID 44 (N): CA 55.780 55.780 55.309 0.471 RESID 44 (N): CB 37.507 37.507 37.850 -0.343 RESID 44 (N): H 8.725 8.725 8.520 0.205 RESID 45 (N): N 115.093 115.093 118.183 -3.090 RESID 45 (N): HA 4.738 4.738 4.602 0.136 RESID 45 (N): C 175.513 175.513 174.857 0.656 RESID 45 (N): CA 52.769 52.769 53.329 -0.560 RESID 45 (N): CB 39.211 39.211 39.300 -0.089 RESID 45 (N): H 7.519 7.519 8.137 -0.618 RESID 46 (N): N 116.121 116.121 118.086 -1.965 RESID 46 (N): HA 4.669 4.669 4.608 0.061 RESID 46 (N): C 174.816 174.816 174.013 0.803 RESID 46 (N): CA 54.800 54.800 54.194 0.606 RESID 46 (N): CB 39.279 39.279 37.292 1.987 RESID 46 (N): H 8.033 8.033 7.924 0.109 RESID 47 (R): N 119.917 119.917 122.353 -2.436 RESID 47 (R): HA 4.253 4.253 4.551 -0.298 RESID 47 (R): C 175.845 175.845 174.030 1.815 RESID 47 (R): CA 57.084 57.084 54.739 2.345 RESID 47 (R): CB 31.785 31.785 34.158 -2.373 RESID 47 (R): H 7.981 7.981 7.917 0.064 RESID 48 (Q): N 123.497 123.497 124.405 -0.908 RESID 48 (Q): HA 5.242 5.242 5.592 -0.350 RESID 48 (Q): C 175.629 175.629 174.592 1.037 RESID 48 (Q): CA 55.780 55.780 54.715 1.065 RESID 48 (Q): CB 31.190 31.190 31.402 -0.212 RESID 48 (Q): H 8.737 8.737 8.549 0.188 RESID 49 (V): N 119.819 119.819 125.129 -5.310 RESID 49 (V): HA 4.773 4.773 4.578 0.195 RESID 49 (V): C 174.235 174.235 173.283 0.952 RESID 49 (V): CA 59.266 59.266 60.333 -1.067 RESID 49 (V): CB 36.000 36.000 36.334 -0.334 RESID 49 (V): H 9.150 9.150 9.134 0.016 RESID 50 (C): N 120.721 120.721 124.355 -3.634 RESID 50 (C): HA 5.653 5.653 5.420 0.233 RESID 50 (C): C 174.078 174.078 175.268 -1.190 RESID 50 (C): CA 56.428 56.428 57.696 -1.268 RESID 50 (C): CB 45.270 45.270 27.190 18.080 RESID 50 (C): H 8.854 8.854 8.667 0.187 RESID 51 (I): N 124.038 124.038 123.906 0.132 RESID 51 (I): HA 4.510 4.510 4.286 0.224 RESID 51 (I): C 174.775 174.775 174.936 -0.161 RESID 51 (I): CA 59.300 59.300 61.126 -1.826 RESID 51 (I): CB 39.603 39.603 39.422 0.180 RESID 51 (I): H 8.934 8.934 8.376 0.558 RESID 52 (D): N 127.393 127.393 126.410 0.983 RESID 52 (D): HA 3.745 3.745 4.367 -0.622 RESID 52 (D): CA 51.890 51.890 51.343 0.547 RESID 52 (D): CB 43.162 43.162 42.181 0.981 RESID 52 (D): H 8.098 8.098 7.972 0.126 RESID 53 (P): HA 4.085 4.085 4.148 -0.063 RESID 53 (P): C 176.500 176.500 175.644 0.856 RESID 53 (P): CA 64.510 64.510 63.596 0.914 RESID 53 (P): CB 32.272 32.272 31.463 0.809 RESID 54 (K): N 116.899 116.899 116.257 0.642 RESID 54 (K): HA 4.205 4.205 4.313 -0.108 RESID 54 (K): C 176.791 176.791 176.937 -0.146 RESID 54 (K): CA 55.700 55.700 55.927 -0.227 RESID 54 (K): CB 30.800 30.800 32.185 -1.385 RESID 54 (K): H 8.129 8.129 7.271 0.858 RESID 55 (C): N 119.988 119.988 120.237 -0.249 RESID 55 (C): HA 4.397 4.397 4.291 0.106 RESID 55 (C): CA 57.075 57.075 58.169 -1.094 RESID 55 (C): CB 41.544 41.544 27.644 13.900 RESID 55 (C): H 7.989 7.989 7.554 0.435 RESID 56 (K): HA 4.127 4.127 3.958 0.169 RESID 56 (K): C 178.326 178.326 178.152 0.174 RESID 56 (K): CA 60.600 60.600 59.785 0.815 RESID 56 (K): CB 32.800 32.800 32.645 0.155 RESID 57 (W): N 114.860 114.860 115.365 -0.505 RESID 57 (W): HA 4.905 4.905 5.082 -0.177 RESID 57 (W): C 177.803 177.803 177.422 0.381 RESID 57 (W): CA 56.240 56.240 57.441 -1.201 RESID 57 (W): CB 28.925 28.925 28.024 0.901 RESID 57 (W): H 7.274 7.274 8.052 -0.778 RESID 58 (C): N 121.960 121.960 118.718 3.242 RESID 58 (C): HA 3.917 3.917 4.072 -0.155 RESID 58 (C): C 175.480 175.480 177.431 -1.951 RESID 58 (C): CA 64.835 64.835 60.722 4.113 RESID 58 (C): CB 36.367 36.367 26.147 10.220 RESID 58 (C): H 7.780 7.780 7.135 0.645 RESID 59 (Q): N 119.203 119.203 119.861 -0.658 RESID 59 (Q): HA 3.947 3.947 3.952 -0.005 RESID 59 (Q): C 178.152 178.152 178.644 -0.492 RESID 59 (Q): CA 59.663 59.663 58.516 1.147 RESID 59 (Q): CB 27.972 27.972 27.743 0.229 RESID 59 (Q): H 8.073 8.073 7.951 0.122 RESID 60 (E): N 118.831 118.831 120.177 -1.346 RESID 60 (E): HA 4.121 4.121 4.075 0.046 RESID 60 (E): C 178.367 178.367 178.940 -0.573 RESID 60 (E): CA 59.340 59.340 59.205 0.135 RESID 60 (E): CB 29.896 29.896 29.859 0.037 RESID 60 (E): H 8.085 8.085 7.638 0.447 RESID 61 (Y): N 118.802 118.802 120.177 -1.375 RESID 61 (Y): HA 4.330 4.330 4.250 0.080 RESID 61 (Y): C 177.629 177.629 177.157 0.472 RESID 61 (Y): CA 61.281 61.281 60.913 0.368 RESID 61 (Y): CB 38.956 38.956 38.318 0.638 RESID 61 (Y): H 7.666 7.666 8.573 -0.907 RESID 62 (L): N 119.351 119.351 119.695 -0.344 RESID 62 (L): HA 3.867 3.867 3.110 0.757 RESID 62 (L): C 178.724 178.724 179.199 -0.475 RESID 62 (L): CA 57.619 57.619 57.531 0.089 RESID 62 (L): CB 42.190 42.190 41.125 1.065 RESID 62 (L): H 8.275 8.275 7.599 0.676 RESID 63 (E): N 118.049 118.049 117.759 0.290 RESID 63 (E): HA 3.997 3.997 3.963 0.034 RESID 63 (E): C 178.649 178.649 178.438 0.211 RESID 63 (E): CA 59.143 59.143 58.784 0.359 RESID 63 (E): CB 29.896 29.896 29.174 0.722 RESID 63 (E): H 8.066 8.066 7.626 0.440 RESID 64 (K): N 117.297 117.297 117.650 -0.353 RESID 64 (K): HA 4.228 4.228 4.290 -0.062 RESID 64 (K): C 178.085 178.085 178.928 -0.843 RESID 64 (K): CA 57.820 57.820 57.951 -0.131 RESID 64 (K): CB 32.808 32.808 32.647 0.161 RESID 64 (K): H 7.572 7.572 7.431 0.141 RESID 65 (A): N 121.570 121.570 123.063 -1.493 RESID 65 (A): HA 4.174 4.174 4.390 -0.216 RESID 65 (A): C 178.707 178.707 179.291 -0.584 RESID 65 (A): CA 53.800 53.800 54.200 -0.400 RESID 65 (A): CB 19.534 19.534 18.381 1.153 RESID 65 (A): H 7.964 7.964 8.419 -0.455 RESID 66 (L): N 117.399 117.399 117.998 -0.599 RESID 66 (L): HA 4.325 4.325 3.982 0.343 RESID 66 (L): C 177.264 177.264 177.871 -0.607 RESID 66 (L): CA 55.457 55.457 56.830 -1.373 RESID 66 (L): CB 42.500 42.500 41.376 1.124 RESID 66 (L): H 7.888 7.888 7.732 0.156 RESID 67 (N): N 118.846 118.846 115.897 2.949 RESID 67 (N): HA 4.770 4.770 4.815 -0.045 RESID 67 (N): C 174.094 174.094 174.506 -0.412 RESID 67 (N): CA 53.434 53.434 52.779 0.655 RESID 67 (N): CB 39.279 39.279 39.330 -0.051 RESID 67 (N): H 7.959 7.959 7.601 0.358 N HA C CA CB H RESID 1 (K): 1.749 -0.245 ----- 0.114 -0.855 0.340 RESID 2 (P): ----- 0.033 0.211 0.344 0.122 ----- RESID 3 (V): -5.556 0.272 -0.575 -1.323 1.313 -0.258 RESID 4 (S): 6.820 0.587 0.907 0.168 1.120 0.064 RESID 5 (L): 4.309 -0.187 2.212 -0.995 -0.114 0.312 RESID 6 (S): -1.740 -0.422 0.663 -0.011 1.824 -0.197 RESID 7 (Y): -0.250 -0.094 1.392 1.419 0.175 0.080 RESID 8 (R): 4.583 0.412 0.902 -0.269 1.579 0.327 RESID 9 (C): -0.272 0.506 ----- -4.080 13.799 -0.255 RESID 10 (P): ----- 0.099 1.243 1.434 0.463 ----- RESID 11 (C): -2.466 0.038 ----- -4.272 12.062 0.319 RESID 12 (R): ----- -0.002 -0.004 -0.086 0.804 ----- RESID 13 (F): -1.153 0.153 0.016 -1.065 0.540 -0.078 RESID 14 (F): 1.821 0.087 0.658 -0.415 -0.765 0.280 RESID 15 (E): -0.034 -0.044 -0.730 0.894 -0.548 -0.155 RESID 16 (S): -2.546 0.353 -0.052 -0.698 1.227 0.063 RESID 17 (H): 1.866 -0.156 1.255 2.213 0.031 -0.155 RESID 18 (V): -1.427 -0.121 0.233 0.359 -0.054 -0.399 RESID 19 (A): 3.653 -0.292 1.175 1.095 -1.878 0.096 RESID 20 (R): 1.308 -0.498 0.759 0.819 0.028 0.064 RESID 21 (A): -2.835 0.093 0.050 -0.743 0.457 0.042 RESID 22 (N): 0.969 0.247 1.115 -0.201 -0.306 -0.113 RESID 23 (V): 3.653 -0.379 -1.102 2.024 -0.878 0.169 RESID 24 (K): -0.266 0.156 -1.551 -1.115 2.187 0.427 RESID 25 (H): -3.810 -0.184 0.705 0.352 0.166 0.345 RESID 26 (L): -3.187 0.065 1.093 2.229 -0.177 -0.295 RESID 27 (K): 1.436 0.091 -0.803 0.913 0.263 0.249 RESID 28 (I): -0.360 -0.037 -0.355 -0.621 0.340 -0.059 RESID 29 (L): -2.680 -0.004 0.869 1.014 2.643 0.512 RESID 30 (N): 3.345 0.220 -0.401 1.552 1.894 0.762 RESID 31 (T): 4.225 -0.008 ----- 0.098 1.009 0.743 RESID 32 (P): ----- -0.051 0.117 0.036 0.424 ----- RESID 33 (N): -0.645 -0.218 0.192 1.286 0.027 0.013 RESID 34 (C): 0.524 0.318 1.006 -2.351 14.630 0.198 RESID 35 (A): 2.921 -0.184 0.540 0.903 -1.043 0.167 RESID 36 (L): 2.246 -0.478 0.646 2.847 0.845 -0.118 RESID 37 (Q): -5.110 -0.044 -0.690 0.402 -0.554 -0.643 RESID 38 (I): 2.076 0.130 -0.596 1.930 0.514 0.368 RESID 39 (V): -1.644 0.284 0.868 0.049 -0.097 0.699 RESID 40 (A): -1.796 0.179 0.796 -0.047 0.512 -0.100 RESID 41 (R): -2.290 -0.112 0.927 0.706 0.199 -0.494 RESID 42 (L): -1.802 0.143 1.313 -1.082 -1.976 -0.073 RESID 43 (K): -6.250 -0.118 0.052 -0.316 1.147 -0.460 RESID 44 (N): -2.153 -0.037 -0.166 0.471 -0.343 0.205 RESID 45 (N): -3.090 0.136 0.656 -0.560 -0.089 -0.618 RESID 46 (N): -1.965 0.061 0.803 0.606 1.987 0.109 RESID 47 (R): -2.436 -0.298 1.815 2.345 -2.373 0.064 RESID 48 (Q): -0.908 -0.350 1.037 1.065 -0.212 0.188 RESID 49 (V): -5.310 0.195 0.952 -1.067 -0.334 0.016 RESID 50 (C): -3.634 0.233 -1.190 -1.268 18.080 0.187 RESID 51 (I): 0.132 0.224 -0.161 -1.826 0.180 0.558 RESID 52 (D): 0.983 -0.622 ----- 0.547 0.981 0.126 RESID 53 (P): ----- -0.063 0.856 0.914 0.809 ----- RESID 54 (K): 0.642 -0.108 -0.146 -0.227 -1.385 0.858 RESID 55 (C): -0.249 0.106 ----- -1.094 13.900 0.435 RESID 56 (K): ----- 0.169 0.174 0.815 0.155 ----- RESID 57 (W): -0.505 -0.177 0.381 -1.201 0.901 -0.778 RESID 58 (C): 3.242 -0.155 -1.951 4.113 10.220 0.645 RESID 59 (Q): -0.658 -0.005 -0.492 1.147 0.229 0.122 RESID 60 (E): -1.346 0.046 -0.573 0.135 0.037 0.447 RESID 61 (Y): -1.375 0.080 0.472 0.368 0.638 -0.907 RESID 62 (L): -0.344 0.757 -0.475 0.089 1.065 0.676 RESID 63 (E): 0.290 0.034 0.211 0.359 0.722 0.440 RESID 64 (K): -0.353 -0.062 -0.843 -0.131 0.161 0.141 RESID 65 (A): -1.493 -0.216 -0.584 -0.400 1.153 -0.455 RESID 66 (L): -0.599 0.343 -0.607 -1.373 1.124 0.156 RESID 67 (N): 2.949 -0.045 -0.412 0.655 -0.051 0.358 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 61 Average Difference: 0.308 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 68 Average Difference: -0.003 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 62 Average Difference: -0.265 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 68 Average Difference: -0.163 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 4.268 ppm Count: 68 Average Difference: -1.457 +/- 4.041 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 61 Average Difference: -0.094 +/- 0.381 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (M): HA 4.501 4.501 4.674 -0.173 RESID 0 (M): C 176.102 176.102 175.428 0.674 RESID 0 (M): CA 55.781 55.781 54.479 1.302 RESID 0 (M): CB 33.455 33.455 32.822 0.634 RESID 1 (K): N 124.708 124.708 124.743 -0.035 RESID 1 (K): HA 4.638 4.638 4.699 -0.061 RESID 1 (K): CA 54.486 54.486 54.429 0.057 RESID 1 (K): CB 32.808 32.808 32.790 0.018 RESID 1 (K): H 8.503 8.503 8.256 0.247 RESID 2 (P): HA 4.484 4.484 4.578 -0.094 RESID 2 (P): C 177.031 177.031 176.779 0.252 RESID 2 (P): CA 63.200 63.200 62.545 0.655 RESID 2 (P): CB 32.161 32.161 32.581 -0.420 RESID 3 (V): N 120.641 120.641 120.764 -0.123 RESID 3 (V): HA 4.119 4.119 4.154 -0.035 RESID 3 (V): C 176.393 176.393 175.892 0.501 RESID 3 (V): CA 62.495 62.495 62.562 -0.068 RESID 3 (V): CB 33.100 33.100 31.669 1.431 RESID 3 (V): H 8.290 8.290 8.351 -0.061 RESID 4 (S): N 119.097 119.097 125.299 -6.202 RESID 4 (S): HA 4.470 4.470 4.612 -0.142 RESID 4 (S): C 174.617 174.617 174.162 0.455 RESID 4 (S): CA 58.369 58.369 58.288 0.080 RESID 4 (S): CB 64.187 64.187 62.384 1.803 RESID 4 (S): H 8.349 8.349 8.752 -0.403 RESID 5 (L): N 124.723 124.723 123.724 0.999 RESID 5 (L): HA 4.380 4.380 4.492 -0.112 RESID 5 (L): C 177.355 177.355 177.650 -0.295 RESID 5 (L): CA 55.388 55.388 55.953 -0.565 RESID 5 (L): CB 42.515 42.515 42.684 -0.169 RESID 5 (L): H 8.339 8.339 7.751 0.588 RESID 6 (S): N 115.926 115.926 115.476 0.450 RESID 6 (S): HA 4.414 4.414 4.621 -0.207 RESID 6 (S): C 174.235 174.235 174.048 0.187 RESID 6 (S): CA 58.369 58.369 58.592 -0.223 RESID 6 (S): CB 64.187 64.187 62.776 1.411 RESID 6 (S): H 8.199 8.199 8.596 -0.397 RESID 7 (Y): N 122.124 122.124 121.776 0.348 RESID 7 (Y): HA 4.576 4.576 4.681 -0.105 RESID 7 (Y): C 175.530 175.530 174.523 1.007 RESID 7 (Y): CA 58.008 58.008 56.252 1.756 RESID 7 (Y): CB 38.969 38.969 39.299 -0.330 RESID 7 (Y): H 8.049 8.049 7.972 0.077 RESID 8 (R): N 121.947 121.947 117.689 4.258 RESID 8 (R): HA 4.326 4.326 3.878 0.448 RESID 8 (R): C 175.845 175.845 174.687 1.158 RESID 8 (R): CA 56.104 56.104 56.299 -0.195 RESID 8 (R): CB 31.100 31.100 29.181 1.919 RESID 8 (R): H 8.177 8.177 7.955 0.222 RESID 9 (C): N 120.943 120.943 120.559 0.384 RESID 9 (C): HA 4.954 4.954 4.463 0.491 RESID 9 (C): CA 53.127 53.127 56.607 -3.480 RESID 9 (C): CB 40.218 40.218 27.840 12.378 RESID 9 (C): H 8.173 8.173 8.466 -0.293 RESID 10 (P): HA 4.352 4.352 4.362 -0.010 RESID 10 (P): C 177.347 177.347 176.243 1.104 RESID 10 (P): CA 64.859 64.859 64.223 0.636 RESID 10 (P): CB 32.508 32.508 32.055 0.453 RESID 11 (C): N 114.096 114.096 114.587 -0.491 RESID 11 (C): HA 4.725 4.725 4.746 -0.021 RESID 11 (C): CA 53.429 53.429 57.058 -3.629 RESID 11 (C): CB 39.279 39.279 30.897 8.382 RESID 11 (C): H 8.232 8.232 7.770 0.462 RESID 12 (R): HA 4.069 4.069 4.005 0.064 RESID 12 (R): C 175.106 175.106 174.359 0.747 RESID 12 (R): CA 57.000 57.000 56.607 0.393 RESID 12 (R): CB 31.500 31.500 30.124 1.376 RESID 13 (F): N 116.259 116.259 118.042 -1.783 RESID 13 (F): HA 4.630 4.630 4.027 0.603 RESID 13 (F): C 174.227 174.227 173.820 0.407 RESID 13 (F): CA 55.971 55.971 55.591 0.380 RESID 13 (F): CB 41.059 41.059 41.536 -0.477 RESID 13 (F): H 7.572 7.572 7.141 0.431 RESID 14 (F): N 119.623 119.623 118.131 1.492 RESID 14 (F): HA 4.936 4.936 5.011 -0.075 RESID 14 (F): C 175.496 175.496 175.572 -0.076 RESID 14 (F): CA 56.147 56.147 56.269 -0.122 RESID 14 (F): CB 41.544 41.544 41.905 -0.361 RESID 14 (F): H 8.450 8.450 8.388 0.062 RESID 15 (E): N 122.147 122.147 121.670 0.477 RESID 15 (E): HA 4.635 4.635 4.828 -0.193 RESID 15 (E): C 176.990 176.990 175.734 1.256 RESID 15 (E): CA 55.780 55.780 54.941 0.840 RESID 15 (E): CB 31.109 31.109 32.064 -0.955 RESID 15 (E): H 8.956 8.956 9.296 -0.340 RESID 16 (S): N 119.943 119.943 118.021 1.922 RESID 16 (S): HA 4.598 4.598 4.660 -0.062 RESID 16 (S): C 174.385 174.385 174.169 0.216 RESID 16 (S): CA 59.799 59.799 57.682 2.117 RESID 16 (S): CB 64.517 64.517 64.993 -0.476 RESID 16 (S): H 8.943 8.943 8.626 0.317 RESID 17 (H): N 119.124 119.124 115.223 3.901 RESID 17 (H): HA 4.700 4.700 4.327 0.373 RESID 17 (H): C 174.567 174.567 173.895 0.672 RESID 17 (H): CA 56.751 56.751 56.881 -0.130 RESID 17 (H): CB 29.896 29.896 28.098 1.798 RESID 17 (H): H 8.649 8.649 8.523 0.126 RESID 18 (V): N 121.960 121.960 120.583 1.377 RESID 18 (V): HA 4.157 4.157 4.227 -0.070 RESID 18 (V): C 175.140 175.140 175.166 -0.026 RESID 18 (V): CA 61.928 61.928 62.243 -0.315 RESID 18 (V): CB 33.700 33.700 32.403 1.297 RESID 18 (V): H 7.876 7.876 7.799 0.077 RESID 19 (A): N 132.226 132.226 129.782 2.444 RESID 19 (A): HA 4.515 4.515 4.632 -0.117 RESID 19 (A): C 178.060 178.060 177.509 0.551 RESID 19 (A): CA 51.500 51.500 50.922 0.578 RESID 19 (A): CB 18.884 18.884 19.986 -1.102 RESID 19 (A): H 8.843 8.843 8.734 0.109 RESID 20 (R): N 125.791 125.791 124.193 1.598 RESID 20 (R): HA 2.837 2.837 3.426 -0.589 RESID 20 (R): C 178.459 178.459 177.215 1.244 RESID 20 (R): CA 58.639 58.639 58.305 0.334 RESID 20 (R): CB 28.925 28.925 29.403 -0.478 RESID 20 (R): H 8.196 8.196 8.424 -0.228 RESID 21 (A): N 117.396 117.396 118.792 -1.396 RESID 21 (A): HA 4.082 4.082 4.122 -0.040 RESID 21 (A): C 177.745 177.745 177.542 0.203 RESID 21 (A): CA 53.809 53.809 53.634 0.175 RESID 21 (A): CB 18.884 18.884 18.223 0.661 RESID 21 (A): H 8.309 8.309 8.224 0.085 RESID 22 (N): N 113.201 113.201 115.659 -2.458 RESID 22 (N): HA 4.974 4.974 4.747 0.227 RESID 22 (N): C 174.999 174.999 174.060 0.939 RESID 22 (N): CA 52.590 52.590 53.152 -0.562 RESID 22 (N): CB 39.900 39.900 39.745 0.155 RESID 22 (N): H 7.796 7.796 7.631 0.165 RESID 23 (V): N 117.829 117.829 113.981 3.848 RESID 23 (V): HA 4.488 4.488 4.798 -0.310 RESID 23 (V): C 174.393 174.393 175.391 -0.998 RESID 23 (V): CA 62.250 62.250 60.181 2.069 RESID 23 (V): CB 33.700 33.700 34.493 -0.793 RESID 23 (V): H 7.477 7.477 7.283 0.194 RESID 24 (K): N 123.962 123.962 123.846 0.116 RESID 24 (K): HA 4.480 4.480 4.385 0.095 RESID 24 (K): C 175.090 175.090 176.551 -1.461 RESID 24 (K): CA 56.104 56.104 56.745 -0.641 RESID 24 (K): CB 35.396 35.396 33.365 2.031 RESID 24 (K): H 9.276 9.276 8.645 0.631 RESID 25 (H): N 115.921 115.921 118.961 -3.040 RESID 25 (H): HA 4.703 4.703 4.763 -0.060 RESID 25 (H): C 173.364 173.364 172.401 0.963 RESID 25 (H): CA 55.781 55.781 55.507 0.274 RESID 25 (H): CB 32.161 32.161 33.097 -0.936 RESID 25 (H): H 7.964 7.964 7.665 0.299 RESID 26 (L): N 122.215 122.215 125.527 -3.312 RESID 26 (L): HA 4.968 4.968 4.784 0.184 RESID 26 (L): C 175.720 175.720 174.685 1.035 RESID 26 (L): CA 55.457 55.457 53.611 1.847 RESID 26 (L): CB 45.594 45.594 45.102 0.492 RESID 26 (L): H 8.076 8.076 8.512 -0.436 RESID 27 (K): N 122.738 122.738 122.495 0.243 RESID 27 (K): HA 4.769 4.769 4.764 0.005 RESID 27 (K): C 173.953 173.953 175.071 -1.118 RESID 27 (K): CA 55.130 55.130 53.715 1.415 RESID 27 (K): CB 36.300 36.300 35.368 0.932 RESID 27 (K): H 9.113 9.113 9.003 0.110 RESID 28 (I): N 122.212 122.212 121.769 0.443 RESID 28 (I): HA 4.776 4.776 4.638 0.138 RESID 28 (I): C 175.895 175.895 175.797 0.098 RESID 28 (I): CA 60.200 60.200 60.949 -0.749 RESID 28 (I): CB 39.200 39.200 39.326 -0.126 RESID 28 (I): H 8.535 8.535 8.502 0.033 RESID 29 (L): N 128.977 128.977 129.528 -0.551 RESID 29 (L): HA 4.715 4.715 4.745 -0.030 RESID 29 (L): C 175.438 175.438 174.719 0.719 RESID 29 (L): CA 54.100 54.100 53.301 0.799 RESID 29 (L): CB 44.132 44.132 41.690 2.442 RESID 29 (L): H 9.137 9.137 9.188 -0.051 RESID 30 (N): N 124.331 124.331 124.497 -0.166 RESID 30 (N): HA 5.145 5.145 4.851 0.294 RESID 30 (N): C 174.335 174.335 174.426 -0.091 RESID 30 (N): CA 52.413 52.413 52.759 -0.346 RESID 30 (N): CB 39.600 39.600 38.403 1.197 RESID 30 (N): H 8.824 8.824 8.413 0.411 RESID 31 (T): N 118.685 118.685 115.421 3.264 RESID 31 (T): HA 4.796 4.796 4.824 -0.028 RESID 31 (T): CA 59.600 59.600 58.942 0.658 RESID 31 (T): CB 70.459 70.459 69.662 0.797 RESID 31 (T): H 8.456 8.456 7.726 0.730 RESID 32 (P): HA 4.290 4.290 4.305 -0.015 RESID 32 (P): C 177.197 177.197 177.562 -0.365 RESID 32 (P): CA 64.841 64.841 64.983 -0.142 RESID 32 (P): CB 32.170 32.170 31.987 0.183 RESID 33 (N): N 112.484 112.484 116.019 -3.535 RESID 33 (N): HA 4.482 4.482 4.627 -0.145 RESID 33 (N): C 174.526 174.526 175.523 -0.997 RESID 33 (N): CA 54.945 54.945 54.739 0.207 RESID 33 (N): CB 38.632 38.632 38.304 0.328 RESID 33 (N): H 8.470 8.470 8.206 0.264 RESID 34 (C): N 116.720 116.720 118.718 -1.998 RESID 34 (C): HA 4.927 4.927 4.437 0.490 RESID 34 (C): C 173.762 173.762 173.546 0.216 RESID 34 (C): CA 54.810 54.810 58.781 -3.971 RESID 34 (C): CB 44.100 44.100 28.391 15.709 RESID 34 (C): H 7.663 7.663 7.591 0.072 RESID 35 (A): N 125.254 125.254 120.138 5.116 RESID 35 (A): HA 4.297 4.297 4.506 -0.209 RESID 35 (A): C 176.882 176.882 174.464 2.418 RESID 35 (A): CA 52.413 52.413 51.452 0.961 RESID 35 (A): CB 18.968 18.968 20.817 -1.849 RESID 35 (A): H 8.449 8.449 8.143 0.306 RESID 36 (L): N 122.078 122.078 121.353 0.725 RESID 36 (L): HA 4.401 4.401 5.416 -1.015 RESID 36 (L): C 176.442 176.442 176.021 0.421 RESID 36 (L): CA 56.751 56.751 53.939 2.812 RESID 36 (L): CB 42.465 42.465 43.045 -0.580 RESID 36 (L): H 8.073 8.073 8.443 -0.370 RESID 37 (Q): N 121.790 121.790 125.164 -3.374 RESID 37 (Q): HA 4.748 4.748 4.798 -0.050 RESID 37 (Q): C 173.804 173.804 174.741 -0.937 RESID 37 (Q): CA 54.400 54.400 54.120 0.280 RESID 37 (Q): CB 32.463 32.463 33.030 -0.567 RESID 37 (Q): H 8.397 8.397 9.061 -0.664 RESID 38 (I): N 123.702 123.702 123.197 0.505 RESID 38 (I): HA 4.745 4.745 4.514 0.231 RESID 38 (I): C 174.808 174.808 174.861 -0.053 RESID 38 (I): CA 60.950 60.950 59.149 1.801 RESID 38 (I): CB 39.600 39.600 37.250 2.350 RESID 38 (I): H 9.213 9.213 8.551 0.662 RESID 39 (V): N 125.930 125.930 129.251 -3.321 RESID 39 (V): HA 5.016 5.016 4.571 0.445 RESID 39 (V): C 174.741 174.741 174.177 0.564 RESID 39 (V): CA 60.950 60.950 60.882 0.068 RESID 39 (V): CB 34.426 34.426 32.072 2.354 RESID 39 (V): H 9.056 9.056 8.741 0.315 RESID 40 (A): N 127.551 127.551 131.134 -3.583 RESID 40 (A): HA 5.332 5.332 5.143 0.189 RESID 40 (A): C 175.948 175.948 175.353 0.595 RESID 40 (A): CA 50.280 50.280 50.209 0.071 RESID 40 (A): CB 24.063 24.063 23.567 0.496 RESID 40 (A): H 9.335 9.335 9.395 -0.060 RESID 41 (R): N 118.658 118.658 120.458 -1.800 RESID 41 (R): HA 5.219 5.219 5.403 -0.184 RESID 41 (R): C 176.310 176.310 175.899 0.411 RESID 41 (R): CA 54.100 54.100 53.070 1.030 RESID 41 (R): CB 32.428 32.428 31.835 0.593 RESID 41 (R): H 8.511 8.511 8.899 -0.388 RESID 42 (L): N 125.307 125.307 124.851 0.456 RESID 42 (L): HA 4.926 4.926 4.628 0.298 RESID 42 (L): C 178.475 178.475 178.039 0.436 RESID 42 (L): CA 54.329 54.329 55.408 -1.079 RESID 42 (L): CB 41.497 41.497 42.212 -0.716 RESID 42 (L): H 9.038 9.038 9.080 -0.042 RESID 43 (K): N 120.597 120.597 121.377 -0.780 RESID 43 (K): HA 3.833 3.833 4.021 -0.188 RESID 43 (K): C 178.342 178.342 178.785 -0.443 RESID 43 (K): CA 59.340 59.340 60.063 -0.723 RESID 43 (K): CB 33.445 33.445 32.556 0.889 RESID 43 (K): H 8.480 8.480 8.740 -0.260 RESID 44 (N): N 114.812 114.812 116.013 -1.201 RESID 44 (N): HA 4.476 4.476 4.582 -0.106 RESID 44 (N): C 176.032 176.032 177.003 -0.971 RESID 44 (N): CA 55.780 55.780 55.355 0.425 RESID 44 (N): CB 37.507 37.507 38.508 -1.001 RESID 44 (N): H 8.725 8.725 8.357 0.368 RESID 45 (N): N 115.093 115.093 118.121 -3.028 RESID 45 (N): HA 4.738 4.738 4.558 0.180 RESID 45 (N): C 175.513 175.513 175.362 0.151 RESID 45 (N): CA 52.769 52.769 53.274 -0.505 RESID 45 (N): CB 39.211 39.211 38.484 0.727 RESID 45 (N): H 7.519 7.519 8.414 -0.895 RESID 46 (N): N 116.121 116.121 114.186 1.935 RESID 46 (N): HA 4.669 4.669 4.633 0.036 RESID 46 (N): C 174.816 174.816 173.688 1.128 RESID 46 (N): CA 54.800 54.800 54.874 -0.074 RESID 46 (N): CB 39.279 39.279 37.316 1.963 RESID 46 (N): H 8.033 8.033 8.437 -0.404 RESID 47 (R): N 119.917 119.917 116.869 3.048 RESID 47 (R): HA 4.253 4.253 4.386 -0.133 RESID 47 (R): C 175.845 175.845 175.040 0.805 RESID 47 (R): CA 57.084 57.084 55.339 1.745 RESID 47 (R): CB 31.785 31.785 31.079 0.706 RESID 47 (R): H 7.981 7.981 7.940 0.041 RESID 48 (Q): N 123.497 123.497 123.182 0.315 RESID 48 (Q): HA 5.242 5.242 5.185 0.057 RESID 48 (Q): C 175.629 175.629 175.010 0.619 RESID 48 (Q): CA 55.780 55.780 55.590 0.190 RESID 48 (Q): CB 31.190 31.190 30.292 0.898 RESID 48 (Q): H 8.737 8.737 8.466 0.271 RESID 49 (V): N 119.819 119.819 124.730 -4.911 RESID 49 (V): HA 4.773 4.773 4.485 0.288 RESID 49 (V): C 174.235 174.235 173.403 0.832 RESID 49 (V): CA 59.266 59.266 60.698 -1.432 RESID 49 (V): CB 36.000 36.000 36.578 -0.578 RESID 49 (V): H 9.150 9.150 9.093 0.057 RESID 50 (C): N 120.721 120.721 126.590 -5.869 RESID 50 (C): HA 5.653 5.653 5.687 -0.034 RESID 50 (C): C 174.078 174.078 175.580 -1.502 RESID 50 (C): CA 56.428 56.428 58.030 -1.602 RESID 50 (C): CB 45.270 45.270 26.946 18.324 RESID 50 (C): H 8.854 8.854 8.982 -0.128 RESID 51 (I): N 124.038 124.038 124.118 -0.080 RESID 51 (I): HA 4.510 4.510 4.765 -0.255 RESID 51 (I): C 174.775 174.775 175.315 -0.540 RESID 51 (I): CA 59.300 59.300 60.755 -1.455 RESID 51 (I): CB 39.603 39.603 39.614 -0.011 RESID 51 (I): H 8.934 8.934 9.021 -0.087 RESID 52 (D): N 127.393 127.393 124.451 2.942 RESID 52 (D): HA 3.745 3.745 4.266 -0.521 RESID 52 (D): CA 51.890 51.890 51.796 0.094 RESID 52 (D): CB 43.162 43.162 42.416 0.746 RESID 52 (D): H 8.098 8.098 8.406 -0.308 RESID 53 (P): HA 4.085 4.085 4.238 -0.153 RESID 53 (P): C 176.500 176.500 176.380 0.120 RESID 53 (P): CA 64.510 64.510 63.117 1.393 RESID 53 (P): CB 32.272 32.272 31.383 0.889 RESID 54 (K): N 116.899 116.899 116.992 -0.093 RESID 54 (K): HA 4.205 4.205 4.315 -0.110 RESID 54 (K): C 176.791 176.791 177.239 -0.448 RESID 54 (K): CA 55.700 55.700 56.025 -0.325 RESID 54 (K): CB 30.800 30.800 32.568 -1.768 RESID 54 (K): H 8.129 8.129 7.755 0.374 RESID 55 (C): N 119.988 119.988 118.973 1.015 RESID 55 (C): HA 4.397 4.397 4.318 0.079 RESID 55 (C): CA 57.075 57.075 56.934 0.141 RESID 55 (C): CB 41.544 41.544 28.512 13.032 RESID 55 (C): H 7.989 7.989 7.502 0.487 RESID 56 (K): HA 4.127 4.127 4.068 0.059 RESID 56 (K): C 178.326 178.326 178.299 0.027 RESID 56 (K): CA 60.600 60.600 59.343 1.257 RESID 56 (K): CB 32.800 32.800 32.981 -0.181 RESID 57 (W): N 114.860 114.860 116.697 -1.837 RESID 57 (W): HA 4.905 4.905 4.775 0.130 RESID 57 (W): C 177.803 177.803 177.545 0.258 RESID 57 (W): CA 56.240 56.240 57.593 -1.353 RESID 57 (W): CB 28.925 28.925 27.723 1.202 RESID 57 (W): H 7.274 7.274 8.001 -0.727 RESID 58 (C): N 121.960 121.960 117.264 4.696 RESID 58 (C): HA 3.917 3.917 4.346 -0.429 RESID 58 (C): C 175.480 175.480 177.172 -1.692 RESID 58 (C): CA 64.835 64.835 60.538 4.297 RESID 58 (C): CB 36.367 36.367 26.142 10.225 RESID 58 (C): H 7.780 7.780 7.550 0.231 RESID 59 (Q): N 119.203 119.203 119.856 -0.653 RESID 59 (Q): HA 3.947 3.947 3.916 0.031 RESID 59 (Q): C 178.152 178.152 178.618 -0.466 RESID 59 (Q): CA 59.663 59.663 58.719 0.944 RESID 59 (Q): CB 27.972 27.972 27.856 0.116 RESID 59 (Q): H 8.073 8.073 8.096 -0.023 RESID 60 (E): N 118.831 118.831 119.652 -0.821 RESID 60 (E): HA 4.121 4.121 4.122 -0.002 RESID 60 (E): C 178.367 178.367 178.837 -0.470 RESID 60 (E): CA 59.340 59.340 59.074 0.266 RESID 60 (E): CB 29.896 29.896 29.512 0.385 RESID 60 (E): H 8.085 8.085 7.867 0.218 RESID 61 (Y): N 118.802 118.802 121.285 -2.483 RESID 61 (Y): HA 4.330 4.330 4.204 0.126 RESID 61 (Y): C 177.629 177.629 177.362 0.267 RESID 61 (Y): CA 61.281 61.281 60.920 0.361 RESID 61 (Y): CB 38.956 38.956 38.492 0.464 RESID 61 (Y): H 7.666 7.666 8.214 -0.548 RESID 62 (L): N 119.351 119.351 118.419 0.932 RESID 62 (L): HA 3.867 3.867 3.198 0.669 RESID 62 (L): C 178.724 178.724 179.085 -0.361 RESID 62 (L): CA 57.619 57.619 57.860 -0.241 RESID 62 (L): CB 42.190 42.190 40.931 1.259 RESID 62 (L): H 8.275 8.275 8.488 -0.213 RESID 63 (E): N 118.049 118.049 118.307 -0.258 RESID 63 (E): HA 3.997 3.997 3.998 -0.001 RESID 63 (E): C 178.649 178.649 178.765 -0.116 RESID 63 (E): CA 59.143 59.143 58.978 0.165 RESID 63 (E): CB 29.896 29.896 28.889 1.007 RESID 63 (E): H 8.066 8.066 8.000 0.066 RESID 64 (K): N 117.297 117.297 117.786 -0.489 RESID 64 (K): HA 4.228 4.228 4.272 -0.044 RESID 64 (K): C 178.085 178.085 178.682 -0.597 RESID 64 (K): CA 57.820 57.820 57.849 -0.029 RESID 64 (K): CB 32.808 32.808 32.375 0.433 RESID 64 (K): H 7.572 7.572 7.527 0.045 RESID 65 (A): N 121.570 121.570 122.888 -1.318 RESID 65 (A): HA 4.174 4.174 4.330 -0.156 RESID 65 (A): C 178.707 178.707 178.893 -0.186 RESID 65 (A): CA 53.800 53.800 54.477 -0.677 RESID 65 (A): CB 19.534 19.534 18.295 1.239 RESID 65 (A): H 7.964 7.964 8.054 -0.090 RESID 66 (L): N 117.399 117.399 117.829 -0.430 RESID 66 (L): HA 4.325 4.325 4.106 0.219 RESID 66 (L): C 177.264 177.264 178.010 -0.746 RESID 66 (L): CA 55.457 55.457 56.057 -0.600 RESID 66 (L): CB 42.500 42.500 40.246 2.254 RESID 66 (L): H 7.888 7.888 7.754 0.134 RESID 67 (N): N 118.846 118.846 117.768 1.078 RESID 67 (N): HA 4.770 4.770 4.590 0.180 RESID 67 (N): C 174.094 174.094 175.688 -1.594 RESID 67 (N): CA 53.434 53.434 54.771 -1.337 RESID 67 (N): CB 39.279 39.279 39.243 0.035 RESID 67 (N): H 7.959 7.959 7.904 0.055 N HA C CA CB H RESID 1 (K): -0.035 -0.061 ----- 0.057 0.018 0.247 RESID 2 (P): ----- -0.094 0.252 0.655 -0.420 ----- RESID 3 (V): -0.123 -0.035 0.501 -0.068 1.431 -0.061 RESID 4 (S): -6.202 -0.142 0.455 0.080 1.803 -0.403 RESID 5 (L): 0.999 -0.112 -0.295 -0.565 -0.169 0.588 RESID 6 (S): 0.450 -0.207 0.187 -0.223 1.411 -0.397 RESID 7 (Y): 0.348 -0.105 1.007 1.756 -0.330 0.077 RESID 8 (R): 4.258 0.448 1.158 -0.195 1.919 0.222 RESID 9 (C): 0.384 0.491 ----- -3.480 12.378 -0.293 RESID 10 (P): ----- -0.010 1.104 0.636 0.453 ----- RESID 11 (C): -0.491 -0.021 ----- -3.629 8.382 0.462 RESID 12 (R): ----- 0.064 0.747 0.393 1.376 ----- RESID 13 (F): -1.783 0.603 0.407 0.380 -0.477 0.431 RESID 14 (F): 1.492 -0.075 -0.076 -0.122 -0.361 0.062 RESID 15 (E): 0.477 -0.193 1.256 0.840 -0.955 -0.340 RESID 16 (S): 1.922 -0.062 0.216 2.117 -0.476 0.317 RESID 17 (H): 3.901 0.373 0.672 -0.130 1.798 0.126 RESID 18 (V): 1.377 -0.070 -0.026 -0.315 1.297 0.077 RESID 19 (A): 2.444 -0.117 0.551 0.578 -1.102 0.109 RESID 20 (R): 1.598 -0.589 1.244 0.334 -0.478 -0.228 RESID 21 (A): -1.396 -0.040 0.203 0.175 0.661 0.085 RESID 22 (N): -2.458 0.227 0.939 -0.562 0.155 0.165 RESID 23 (V): 3.848 -0.310 -0.998 2.069 -0.793 0.194 RESID 24 (K): 0.116 0.095 -1.461 -0.641 2.031 0.631 RESID 25 (H): -3.040 -0.060 0.963 0.274 -0.936 0.299 RESID 26 (L): -3.312 0.184 1.035 1.847 0.492 -0.436 RESID 27 (K): 0.243 0.005 -1.118 1.415 0.932 0.110 RESID 28 (I): 0.443 0.138 0.098 -0.749 -0.126 0.033 RESID 29 (L): -0.551 -0.030 0.719 0.799 2.442 -0.051 RESID 30 (N): -0.166 0.294 -0.091 -0.346 1.197 0.411 RESID 31 (T): 3.264 -0.028 ----- 0.658 0.797 0.730 RESID 32 (P): ----- -0.015 -0.365 -0.142 0.183 ----- RESID 33 (N): -3.535 -0.145 -0.997 0.207 0.328 0.264 RESID 34 (C): -1.998 0.490 0.216 -3.971 15.709 0.072 RESID 35 (A): 5.116 -0.209 2.418 0.961 -1.849 0.306 RESID 36 (L): 0.725 -1.015 0.421 2.812 -0.580 -0.370 RESID 37 (Q): -3.374 -0.050 -0.937 0.280 -0.567 -0.664 RESID 38 (I): 0.505 0.231 -0.053 1.801 2.350 0.662 RESID 39 (V): -3.321 0.445 0.564 0.068 2.354 0.315 RESID 40 (A): -3.583 0.189 0.595 0.071 0.496 -0.060 RESID 41 (R): -1.800 -0.184 0.411 1.030 0.593 -0.388 RESID 42 (L): 0.456 0.298 0.436 -1.079 -0.716 -0.042 RESID 43 (K): -0.780 -0.188 -0.443 -0.723 0.889 -0.260 RESID 44 (N): -1.201 -0.106 -0.971 0.425 -1.001 0.368 RESID 45 (N): -3.028 0.180 0.151 -0.505 0.727 -0.895 RESID 46 (N): 1.935 0.036 1.128 -0.074 1.963 -0.404 RESID 47 (R): 3.048 -0.133 0.805 1.745 0.706 0.041 RESID 48 (Q): 0.315 0.057 0.619 0.190 0.898 0.271 RESID 49 (V): -4.911 0.288 0.832 -1.432 -0.578 0.057 RESID 50 (C): -5.869 -0.034 -1.502 -1.602 18.324 -0.128 RESID 51 (I): -0.080 -0.255 -0.540 -1.455 -0.011 -0.087 RESID 52 (D): 2.942 -0.521 ----- 0.094 0.746 -0.308 RESID 53 (P): ----- -0.153 0.120 1.393 0.889 ----- RESID 54 (K): -0.093 -0.110 -0.448 -0.325 -1.768 0.374 RESID 55 (C): 1.015 0.079 ----- 0.141 13.032 0.487 RESID 56 (K): ----- 0.059 0.027 1.257 -0.181 ----- RESID 57 (W): -1.837 0.130 0.258 -1.353 1.202 -0.727 RESID 58 (C): 4.696 -0.429 -1.692 4.297 10.225 0.231 RESID 59 (Q): -0.653 0.031 -0.466 0.944 0.116 -0.023 RESID 60 (E): -0.821 -0.002 -0.470 0.266 0.385 0.218 RESID 61 (Y): -2.483 0.126 0.267 0.361 0.464 -0.548 RESID 62 (L): 0.932 0.669 -0.361 -0.241 1.259 -0.213 RESID 63 (E): -0.258 -0.001 -0.116 0.165 1.007 0.066 RESID 64 (K): -0.489 -0.044 -0.597 -0.029 0.433 0.045 RESID 65 (A): -1.318 -0.156 -0.186 -0.677 1.239 -0.090 RESID 66 (L): -0.430 0.219 -0.746 -0.600 2.254 0.134 RESID 67 (N): 1.078 0.180 -1.594 -1.337 0.035 0.055 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 61 Average Difference: 0.182 +/- 2.440 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 68 Average Difference: -0.005 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 62 Average Difference: -0.115 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 68 Average Difference: -0.122 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 4.125 ppm Count: 68 Average Difference: -1.567 +/- 3.845 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 61 Average Difference: -0.032 +/- 0.346 ppm