For BMRB entry 25142: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 118.430 7.240 RESID 2 (N): HA 4.137 4.137 4.460 -0.323 RESID 2 (N): C 170.976 170.976 174.808 -3.832 RESID 2 (N): CA 53.812 53.812 51.928 1.884 RESID 2 (N): CB 38.888 38.888 40.703 -1.815 RESID 2 (N): H 7.926 7.926 8.360 -0.434 RESID 3 (W): N 122.562 122.562 118.792 3.770 RESID 3 (W): HA 4.762 4.762 4.856 -0.094 RESID 3 (W): C 176.062 176.062 176.899 -0.837 RESID 3 (W): CA 57.970 57.970 58.559 -0.589 RESID 3 (W): CB 29.629 29.629 30.329 -0.700 RESID 3 (W): H 7.920 7.920 8.465 -0.545 RESID 4 (I): N 122.339 122.339 114.980 7.359 RESID 4 (I): HA 4.171 4.171 4.171 -0.000 RESID 4 (I): C 175.825 175.825 175.872 -0.047 RESID 4 (I): CA 61.409 61.409 60.987 0.422 RESID 4 (I): CB 38.645 38.645 37.696 0.949 RESID 4 (I): H 7.893 7.893 7.899 -0.006 RESID 5 (H): N 122.699 122.699 118.286 4.413 RESID 5 (H): HA 4.528 4.528 4.560 -0.032 RESID 5 (H): C 175.039 175.039 174.647 0.392 RESID 5 (H): CA 56.069 56.069 56.038 0.031 RESID 5 (H): CB 30.634 30.634 29.640 0.994 RESID 5 (H): H 8.015 8.015 7.956 0.059 RESID 6 (A): N 125.335 125.335 123.531 1.804 RESID 6 (A): HA 4.268 4.268 4.320 -0.052 RESID 6 (A): C 177.735 177.735 177.595 0.140 RESID 6 (A): CA 52.697 52.697 52.013 0.684 RESID 6 (A): CB 19.253 19.253 19.393 -0.140 RESID 6 (A): H 8.183 8.183 7.662 0.521 RESID 7 (R): N 120.137 120.137 122.594 -2.457 RESID 7 (R): HA 4.291 4.291 4.432 -0.141 RESID 7 (R): C 176.556 176.556 175.497 1.059 RESID 7 (R): CA 56.226 56.226 55.867 0.359 RESID 7 (R): CB 30.933 30.933 30.495 0.438 RESID 7 (R): H 8.399 8.399 8.335 0.064 RESID 9 (T): N 115.696 115.696 114.655 1.041 RESID 9 (T): HA 4.311 4.311 4.308 0.003 RESID 9 (T): C 174.493 174.493 174.171 0.322 RESID 9 (T): CA 61.970 61.970 62.694 -0.724 RESID 9 (T): CB 69.840 69.840 69.239 0.601 RESID 9 (T): H 8.081 8.081 8.129 -0.048 RESID 10 (R): N 123.599 123.599 124.137 -0.538 RESID 10 (R): HA 4.313 4.313 4.430 -0.117 RESID 10 (R): C 176.173 176.173 175.054 1.119 RESID 10 (R): CA 56.227 56.227 55.978 0.249 RESID 10 (R): CB 30.933 30.933 32.365 -1.432 RESID 10 (R): H 8.275 8.275 8.315 -0.040 RESID 11 (K): N 123.132 123.132 120.819 2.313 RESID 11 (K): HA 4.298 4.298 4.101 0.197 RESID 11 (K): CA 56.648 56.648 56.965 -0.317 RESID 11 (K): CB 33.181 33.181 32.030 1.151 RESID 11 (K): H 8.334 8.334 8.516 -0.182 RESID 12 (K): N 123.229 123.229 122.053 1.176 RESID 12 (K): HA 4.254 4.254 4.446 -0.192 RESID 12 (K): C 176.124 176.124 176.072 0.052 RESID 12 (K): CA 56.631 56.631 55.524 1.107 RESID 12 (K): CB 33.164 33.164 33.714 -0.550 RESID 12 (K): H 8.357 8.357 8.034 0.323 RESID 13 (R): N 123.166 123.166 122.624 0.542 RESID 13 (R): HA 4.317 4.317 4.307 0.010 RESID 13 (R): C 175.831 175.831 176.162 -0.331 RESID 13 (R): CA 56.210 56.210 57.672 -1.462 RESID 13 (R): CB 30.073 30.073 30.555 -0.482 RESID 13 (R): H 8.439 8.439 8.643 -0.204 RESID 14 (C): N 123.412 123.412 117.917 5.495 RESID 14 (C): HA 4.614 4.614 4.887 -0.273 RESID 14 (C): CA 56.771 56.771 56.324 0.447 RESID 14 (C): H 8.542 8.542 8.204 0.338 RESID 15 (P): HA 4.333 4.333 4.260 0.073 RESID 15 (P): C 175.713 175.713 175.866 -0.153 RESID 15 (P): CA 63.798 63.798 64.042 -0.244 RESID 15 (P): CB 32.040 32.040 32.053 -0.013 RESID 16 (Y): N 116.961 116.961 117.580 -0.619 RESID 16 (Y): HA 4.925 4.925 5.221 -0.296 RESID 16 (Y): C 176.803 176.803 176.178 0.625 RESID 16 (Y): CA 56.583 56.583 57.318 -0.735 RESID 16 (Y): CB 40.045 40.045 38.538 1.507 RESID 16 (Y): H 7.539 7.539 7.916 -0.377 RESID 17 (T): N 115.107 115.107 117.792 -2.685 RESID 17 (T): HA 4.469 4.469 4.838 -0.369 RESID 17 (T): C 175.593 175.593 175.855 -0.262 RESID 17 (T): CA 60.987 60.987 59.227 1.760 RESID 17 (T): CB 71.240 71.240 70.802 0.438 RESID 17 (T): H 9.305 9.305 8.260 1.045 RESID 18 (K): N 123.297 123.297 121.252 2.045 RESID 18 (K): HA 4.091 4.091 4.071 0.020 RESID 18 (K): C 178.363 178.363 178.229 0.134 RESID 18 (K): CA 60.004 60.004 59.045 0.959 RESID 18 (K): CB 32.040 32.040 32.128 -0.088 RESID 18 (K): H 8.990 8.990 8.914 0.076 RESID 19 (Y): N 118.372 118.372 121.771 -3.399 RESID 19 (Y): HA 4.171 4.171 4.147 0.024 RESID 19 (Y): C 176.959 176.959 177.474 -0.515 RESID 19 (Y): CA 61.409 61.409 62.142 -0.734 RESID 19 (Y): CB 38.802 38.802 38.392 0.410 RESID 19 (Y): H 8.334 8.334 7.692 0.642 RESID 20 (Q): N 116.238 116.238 117.348 -1.110 RESID 20 (Q): HA 3.536 3.536 3.924 -0.388 RESID 20 (Q): C 177.491 177.491 178.348 -0.857 RESID 20 (Q): CA 59.301 59.301 59.707 -0.406 RESID 20 (Q): CB 28.105 28.105 28.055 0.050 RESID 20 (Q): H 7.771 7.771 8.546 -0.775 RESID 21 (T): N 112.943 112.943 114.890 -1.947 RESID 21 (T): HA 3.401 3.401 4.130 -0.729 RESID 21 (T): C 175.530 175.530 176.541 -1.011 RESID 21 (T): CA 67.451 67.451 65.732 1.719 RESID 21 (T): CB 68.856 68.856 68.765 0.091 RESID 21 (T): H 8.468 8.468 7.837 0.631 RESID 22 (L): N 121.513 121.513 121.461 0.052 RESID 22 (L): HA 3.979 3.979 4.591 -0.612 RESID 22 (L): C 180.452 180.452 178.170 2.282 RESID 22 (L): CA 58.036 58.036 57.930 0.106 RESID 22 (L): CB 41.877 41.877 41.569 0.307 RESID 22 (L): H 8.054 8.054 7.412 0.642 RESID 23 (E): N 118.464 118.464 118.463 0.001 RESID 23 (E): HA 3.836 3.836 4.157 -0.321 RESID 23 (E): C 179.824 179.824 179.329 0.495 RESID 23 (E): CA 58.598 58.598 58.520 0.078 RESID 23 (E): CB 30.932 30.932 29.569 1.363 RESID 23 (E): H 7.732 7.732 7.614 0.118 RESID 24 (L): N 124.210 124.210 119.651 4.559 RESID 24 (L): HA 3.512 3.512 4.150 -0.638 RESID 24 (L): C 177.592 177.592 179.212 -1.620 RESID 24 (L): CA 58.458 58.458 57.701 0.757 RESID 24 (L): CB 37.520 37.520 42.126 -4.606 RESID 24 (L): H 8.335 8.335 8.522 -0.187 RESID 25 (E): N 119.137 119.137 118.490 0.647 RESID 25 (E): HA 4.247 4.247 4.014 0.233 RESID 25 (E): C 179.021 179.021 178.991 0.030 RESID 25 (E): CA 60.003 60.003 59.223 0.780 RESID 25 (E): CB 28.668 28.668 28.862 -0.194 RESID 25 (E): H 7.912 7.912 8.316 -0.404 RESID 26 (K): N 118.579 118.579 119.376 -0.797 RESID 26 (K): HA 3.917 3.917 4.132 -0.215 RESID 26 (K): C 179.351 179.351 179.302 0.049 RESID 26 (K): CA 60.003 60.003 59.141 0.862 RESID 26 (K): CB 32.602 32.602 32.522 0.080 RESID 26 (K): H 7.537 7.537 7.677 -0.140 RESID 27 (E): N 120.048 120.048 118.706 1.342 RESID 27 (E): HA 4.145 4.145 4.374 -0.229 RESID 27 (E): C 178.189 178.189 178.090 0.099 RESID 27 (E): CA 59.020 59.020 58.109 0.911 RESID 27 (E): CB 28.527 28.527 29.505 -0.978 RESID 27 (E): H 7.849 7.849 7.559 0.290 RESID 28 (F): N 122.074 122.074 119.088 2.986 RESID 28 (F): HA 4.358 4.358 4.145 0.213 RESID 28 (F): C 176.148 176.148 176.515 -0.367 RESID 28 (F): CA 61.830 61.830 61.019 0.811 RESID 28 (F): CB 39.347 39.347 39.429 -0.082 RESID 28 (F): H 8.893 8.893 8.000 0.893 RESID 29 (L): N 115.649 115.649 116.279 -0.630 RESID 29 (L): HA 3.963 3.963 4.283 -0.320 RESID 29 (L): C 179.362 179.362 177.707 1.655 RESID 29 (L): CA 56.350 56.350 57.329 -0.979 RESID 29 (L): CB 41.756 41.756 41.710 0.046 RESID 29 (L): H 7.919 7.919 7.326 0.593 RESID 30 (F): N 119.314 119.314 116.855 2.459 RESID 30 (F): HA 4.445 4.445 4.508 -0.063 RESID 30 (F): C 176.451 176.451 176.652 -0.201 RESID 30 (F): CA 59.582 59.582 58.578 1.004 RESID 30 (F): CB 39.628 39.628 38.031 1.597 RESID 30 (F): H 7.584 7.584 7.471 0.113 RESID 31 (N): N 116.457 116.457 117.910 -1.453 RESID 31 (N): HA 4.592 4.592 4.308 0.284 RESID 31 (N): C 173.302 173.302 176.204 -2.902 RESID 31 (N): CA 53.961 53.961 55.024 -1.063 RESID 31 (N): CB 39.347 39.347 38.049 1.298 RESID 31 (N): H 8.375 8.375 7.867 0.508 RESID 32 (M): N 121.247 121.247 118.361 2.886 RESID 32 (M): HA 3.761 3.761 4.168 -0.407 RESID 32 (M): C 174.112 174.112 176.074 -1.962 RESID 32 (M): CA 57.474 57.474 57.258 0.215 RESID 32 (M): CB 33.586 33.586 32.835 0.751 RESID 32 (M): H 8.185 8.185 7.644 0.541 RESID 33 (Y): N 115.333 115.333 116.508 -1.175 RESID 33 (Y): HA 4.677 4.677 4.625 0.052 RESID 33 (Y): C 175.017 175.017 174.001 1.016 RESID 33 (Y): CA 57.193 57.193 57.849 -0.656 RESID 33 (Y): CB 40.190 40.190 40.407 -0.217 RESID 33 (Y): H 7.758 7.758 8.167 -0.409 RESID 34 (L): N 122.393 122.393 123.189 -0.796 RESID 34 (L): HA 4.592 4.592 4.601 -0.009 RESID 34 (L): C 178.373 178.373 175.943 2.430 RESID 34 (L): CA 53.961 53.961 54.127 -0.166 RESID 34 (L): CB 43.844 43.844 45.180 -1.336 RESID 34 (L): H 8.293 8.293 8.319 -0.026 RESID 35 (T): N 113.078 113.078 116.544 -3.466 RESID 35 (T): HA 4.445 4.445 4.708 -0.263 RESID 35 (T): C 175.115 175.115 175.514 -0.399 RESID 35 (T): CA 59.582 59.582 60.430 -0.848 RESID 35 (T): CB 70.823 70.823 70.604 0.219 RESID 35 (T): H 7.729 7.729 8.016 -0.287 RESID 36 (R): N 122.118 122.118 122.902 -0.784 RESID 36 (R): HA 3.829 3.829 4.064 -0.235 RESID 36 (R): C 178.596 178.596 177.849 0.747 RESID 36 (R): CA 60.144 60.144 59.334 0.810 RESID 36 (R): CB 29.089 29.089 30.485 -1.395 RESID 36 (R): H 8.951 8.951 8.853 0.098 RESID 37 (D): N 116.410 116.410 118.863 -2.453 RESID 37 (D): HA 4.426 4.426 4.314 0.112 RESID 37 (D): C 178.603 178.603 178.386 0.217 RESID 37 (D): CA 57.755 57.755 58.394 -0.639 RESID 37 (D): CB 40.190 40.190 40.292 -0.102 RESID 37 (D): H 8.454 8.454 7.800 0.654 RESID 38 (R): N 121.073 121.073 118.793 2.280 RESID 38 (R): HA 4.217 4.217 4.429 -0.212 RESID 38 (R): C 177.751 177.751 178.776 -1.025 RESID 38 (R): CA 57.614 57.614 58.327 -0.713 RESID 38 (R): CB 29.932 29.932 30.068 -0.136 RESID 38 (R): H 7.795 7.795 7.575 0.220 RESID 39 (R): N 119.603 119.603 118.925 0.678 RESID 39 (R): HA 3.674 3.674 4.074 -0.400 RESID 39 (R): C 177.405 177.405 179.227 -1.822 RESID 39 (R): CA 60.285 60.285 59.383 0.902 RESID 39 (R): CB 30.073 30.073 30.039 0.034 RESID 39 (R): H 8.650 8.650 7.624 1.026 RESID 40 (Y): N 116.995 116.995 121.449 -4.454 RESID 40 (Y): HA 4.071 4.071 4.201 -0.130 RESID 40 (Y): C 177.632 177.632 176.664 0.968 RESID 40 (Y): CA 62.392 62.392 61.114 1.278 RESID 40 (Y): CB 37.801 37.801 38.813 -1.012 RESID 40 (Y): H 7.893 7.893 8.355 -0.462 RESID 41 (E): N 120.324 120.324 118.728 1.596 RESID 41 (E): HA 4.139 4.139 3.762 0.377 RESID 41 (E): C 178.263 178.263 179.076 -0.813 RESID 41 (E): CA 58.036 58.036 59.341 -1.305 RESID 41 (E): CB 30.073 30.073 29.323 0.750 RESID 41 (E): H 7.687 7.687 7.936 -0.249 RESID 42 (V): N 120.030 120.030 114.032 5.998 RESID 42 (V): HA 3.521 3.521 4.242 -0.721 RESID 42 (V): C 177.248 177.248 177.300 -0.052 RESID 42 (V): CA 66.186 66.186 64.516 1.670 RESID 42 (V): CB 32.602 32.602 31.796 0.806 RESID 42 (V): H 8.675 8.675 8.140 0.535 RESID 43 (A): N 119.887 119.887 122.193 -2.306 RESID 43 (A): HA 3.568 3.568 4.145 -0.577 RESID 43 (A): C 179.037 179.037 179.232 -0.195 RESID 43 (A): CA 56.069 56.069 54.373 1.696 RESID 43 (A): CB 17.426 17.426 18.692 -1.266 RESID 43 (A): H 8.026 8.026 7.618 0.408 RESID 44 (R): N 116.238 116.238 117.207 -0.969 RESID 44 (R): HA 4.001 4.001 4.080 -0.079 RESID 44 (R): C 180.290 180.290 178.463 1.827 RESID 44 (R): CA 59.301 59.301 57.724 1.577 RESID 44 (R): CB 30.073 30.073 29.897 0.176 RESID 44 (R): H 7.771 7.771 7.837 -0.066 RESID 45 (V): N 118.391 118.391 114.969 3.422 RESID 45 (V): HA 3.810 3.810 4.105 -0.295 RESID 45 (V): C 177.986 177.986 176.719 1.267 RESID 45 (V): CA 65.203 65.203 64.587 0.616 RESID 45 (V): CB 32.602 32.602 31.634 0.968 RESID 45 (V): H 8.250 8.250 7.516 0.734 RESID 46 (L): N 116.008 116.008 119.569 -3.561 RESID 46 (L): HA 4.507 4.507 4.408 0.099 RESID 46 (L): C 176.657 176.657 176.246 0.411 RESID 46 (L): CA 54.664 54.664 54.709 -0.045 RESID 46 (L): CB 42.175 42.175 42.070 0.105 RESID 46 (L): H 7.896 7.896 7.442 0.454 RESID 47 (N): N 117.881 117.881 114.287 3.594 RESID 47 (N): HA 4.441 4.441 4.384 0.057 RESID 47 (N): C 173.788 173.788 174.403 -0.615 RESID 47 (N): CA 54.804 54.804 54.120 0.684 RESID 47 (N): CB 36.818 36.818 36.739 0.079 RESID 47 (N): H 7.992 7.992 7.818 0.174 RESID 48 (L): N 119.211 119.211 116.059 3.152 RESID 48 (L): HA 4.877 4.877 4.726 0.151 RESID 48 (L): C 176.505 176.505 176.692 -0.187 RESID 48 (L): CA 52.832 52.832 52.870 -0.038 RESID 48 (L): CB 47.919 47.919 44.978 2.941 RESID 48 (L): H 8.517 8.517 7.912 0.605 RESID 49 (T): N 109.223 109.223 114.722 -5.499 RESID 49 (T): HA 4.648 4.648 4.573 0.075 RESID 49 (T): C 176.663 176.663 175.579 1.084 RESID 49 (T): CA 60.566 60.566 60.968 -0.402 RESID 49 (T): CB 70.824 70.824 70.336 0.488 RESID 49 (T): H 8.694 8.694 8.545 0.149 RESID 50 (E): N 121.200 121.200 123.563 -2.363 RESID 50 (E): HA 3.653 3.653 4.244 -0.591 RESID 50 (E): C 178.500 178.500 179.054 -0.554 RESID 50 (E): CA 60.987 60.987 60.279 0.708 RESID 50 (E): CB 29.932 29.932 29.830 0.102 RESID 50 (E): H 9.184 9.184 9.011 0.173 RESID 51 (R): N 119.168 119.168 118.379 0.789 RESID 51 (R): HA 4.003 4.003 4.298 -0.295 RESID 51 (R): C 177.979 177.979 178.280 -0.301 RESID 51 (R): CA 59.301 59.301 58.579 0.722 RESID 51 (R): CB 30.073 30.073 30.148 -0.075 RESID 51 (R): H 8.220 8.220 8.552 -0.332 RESID 52 (Q): N 117.548 117.548 120.765 -3.217 RESID 52 (Q): HA 4.089 4.089 4.161 -0.072 RESID 52 (Q): C 180.689 180.689 178.253 2.436 RESID 52 (Q): CA 59.863 59.863 59.554 0.309 RESID 52 (Q): CB 30.213 30.213 28.311 1.902 RESID 52 (Q): H 8.029 8.029 8.062 -0.033 RESID 53 (V): N 121.408 121.408 118.430 2.978 RESID 53 (V): HA 3.813 3.813 3.826 -0.013 RESID 53 (V): C 176.662 176.662 177.768 -1.106 RESID 53 (V): CA 68.154 68.154 65.484 2.671 RESID 53 (V): CB 32.602 32.602 31.684 0.918 RESID 53 (V): H 8.004 8.004 7.587 0.417 RESID 54 (K): N 121.266 121.266 120.834 0.432 RESID 54 (K): HA 4.247 4.247 4.189 0.058 RESID 54 (K): C 179.996 179.996 178.809 1.187 RESID 54 (K): CA 60.004 60.004 58.762 1.242 RESID 54 (K): CB 32.602 32.602 32.133 0.469 RESID 54 (K): H 8.527 8.527 7.545 0.982 RESID 55 (I): N 119.453 119.453 120.143 -0.690 RESID 55 (I): HA 3.860 3.860 3.781 0.079 RESID 55 (I): C 177.548 177.548 177.784 -0.236 RESID 55 (I): CA 63.938 63.938 65.802 -1.864 RESID 55 (I): CB 38.223 38.223 37.921 0.302 RESID 55 (I): H 8.748 8.748 8.524 0.224 RESID 56 (W): N 122.220 122.220 120.810 1.410 RESID 56 (W): HA 3.907 3.907 4.331 -0.424 RESID 56 (W): C 180.094 180.094 178.071 2.023 RESID 56 (W): CA 63.938 63.938 61.237 2.701 RESID 56 (W): CB 29.370 29.370 29.736 -0.366 RESID 56 (W): H 8.076 8.076 8.514 -0.438 RESID 57 (F): N 119.464 119.464 119.940 -0.476 RESID 57 (F): HA 3.860 3.860 4.184 -0.324 RESID 57 (F): C 177.749 177.749 177.497 0.252 RESID 57 (F): CA 63.938 63.938 61.823 2.115 RESID 57 (F): CB 39.628 39.628 39.161 0.467 RESID 57 (F): H 8.859 8.859 7.536 1.323 RESID 58 (Q): N 118.649 118.649 118.901 -0.252 RESID 58 (Q): HA 4.003 4.003 3.914 0.089 RESID 58 (Q): C 178.888 178.888 178.253 0.635 RESID 58 (Q): CA 59.301 59.301 58.872 0.429 RESID 58 (Q): CB 28.667 28.667 28.451 0.216 RESID 58 (Q): H 8.240 8.240 8.319 -0.079 RESID 59 (N): N 118.104 118.104 118.433 -0.329 RESID 59 (N): HA 4.317 4.317 4.300 0.017 RESID 59 (N): C 177.504 177.504 177.451 0.053 RESID 59 (N): CA 56.210 56.210 56.045 0.165 RESID 59 (N): CB 37.801 37.801 38.027 -0.226 RESID 59 (N): H 8.320 8.320 8.283 0.037 RESID 60 (R): N 122.957 122.957 119.430 3.527 RESID 60 (R): HA 3.396 3.396 3.834 -0.438 RESID 60 (R): C 179.229 179.229 178.595 0.634 RESID 60 (R): CA 56.631 56.631 58.844 -2.213 RESID 60 (R): CB 28.387 28.387 29.490 -1.103 RESID 60 (R): H 8.113 8.113 7.553 0.560 RESID 61 (R): N 117.860 117.860 119.067 -1.207 RESID 61 (R): HA 4.089 4.089 4.020 0.069 RESID 61 (R): C 178.883 178.883 178.461 0.422 RESID 61 (R): CA 59.863 59.863 58.270 1.593 RESID 61 (R): CB 30.915 30.915 29.810 1.105 RESID 61 (R): H 7.902 7.902 7.218 0.684 RESID 62 (M): N 117.859 117.859 118.065 -0.206 RESID 62 (M): HA 4.263 4.263 4.004 0.259 RESID 62 (M): C 177.644 177.644 178.650 -1.006 RESID 62 (M): CA 57.474 57.474 59.050 -1.576 RESID 62 (M): CB 30.494 30.494 32.226 -1.732 RESID 62 (M): H 7.535 7.535 7.872 -0.338 RESID 63 (K): N 118.415 118.415 117.847 0.568 RESID 63 (K): HA 4.132 4.132 4.008 0.124 RESID 63 (K): C 177.090 177.090 179.287 -2.197 RESID 63 (K): CA 57.615 57.615 58.683 -1.068 RESID 63 (K): CB 33.024 33.024 31.903 1.121 RESID 63 (K): H 7.426 7.426 7.605 -0.179 RESID 64 (M): N 117.987 117.987 117.477 0.510 RESID 64 (M): HA 4.271 4.271 4.358 -0.087 RESID 64 (M): C 176.223 176.223 177.517 -1.294 RESID 64 (M): CA 57.632 57.632 57.712 -0.081 RESID 64 (M): H 7.538 7.538 7.509 0.029 RESID 65 (K): N 120.643 120.643 117.675 2.968 RESID 65 (K): HA 4.299 4.299 4.275 0.024 RESID 65 (K): C 175.950 175.950 177.172 -1.222 RESID 65 (K): CA 57.632 57.632 56.440 1.192 RESID 65 (K): CB 33.024 33.024 32.062 0.962 RESID 65 (K): H 7.930 7.930 7.710 0.220 RESID 66 (K): N 122.089 122.089 118.430 3.659 RESID 66 (K): HA 4.271 4.271 4.500 -0.229 RESID 66 (K): C 176.302 176.302 176.767 -0.465 RESID 66 (K): CA 57.491 57.491 55.933 1.558 RESID 66 (K): CB 32.620 32.620 32.616 0.004 RESID 66 (K): H 8.172 8.172 7.369 0.803 RESID 67 (M): N 119.918 119.918 116.613 3.305 RESID 67 (M): HA 4.765 4.765 4.339 0.426 RESID 67 (M): C 175.047 175.047 176.470 -1.423 RESID 67 (M): H 8.056 8.056 7.704 0.352 N HA C CA CB H RESID 3 (W): 3.770 -0.094 -0.837 -0.589 -0.700 -0.545 RESID 4 (I): 7.359 -0.000 -0.047 0.422 0.949 -0.006 RESID 5 (H): 4.413 -0.032 0.392 0.031 0.994 0.059 RESID 6 (A): 1.804 -0.052 0.140 0.684 -0.140 0.521 RESID 7 (R): -2.457 -0.141 1.059 0.359 0.438 0.064 RESID 9 (T): 1.041 0.003 0.322 -0.724 0.601 -0.048 RESID 10 (R): -0.538 -0.117 1.119 0.249 -1.432 -0.040 RESID 11 (K): 2.313 0.197 ----- -0.317 1.151 -0.182 RESID 12 (K): 1.176 -0.192 0.052 1.107 -0.550 0.323 RESID 13 (R): 0.542 0.010 -0.331 -1.462 -0.482 -0.204 RESID 14 (C): 5.495 -0.273 ----- 0.447 ----- 0.338 RESID 15 (P): ----- 0.073 -0.153 -0.244 -0.013 ----- RESID 16 (Y): -0.619 -0.296 0.625 -0.735 1.507 -0.377 RESID 17 (T): -2.685 -0.369 -0.262 1.760 0.438 1.045 RESID 18 (K): 2.045 0.020 0.134 0.959 -0.088 0.076 RESID 19 (Y): -3.399 0.024 -0.515 -0.734 0.410 0.642 RESID 20 (Q): -1.110 -0.388 -0.857 -0.406 0.050 -0.775 RESID 21 (T): -1.947 -0.729 -1.011 1.719 0.091 0.631 RESID 22 (L): 0.052 -0.612 2.282 0.106 0.307 0.642 RESID 23 (E): 0.001 -0.321 0.495 0.078 1.363 0.118 RESID 24 (L): 4.559 -0.638 -1.620 0.757 -4.606 -0.187 RESID 25 (E): 0.647 0.233 0.030 0.780 -0.194 -0.404 RESID 26 (K): -0.797 -0.215 0.049 0.862 0.080 -0.140 RESID 27 (E): 1.342 -0.229 0.099 0.911 -0.978 0.290 RESID 28 (F): 2.986 0.213 -0.367 0.811 -0.082 0.893 RESID 29 (L): -0.630 -0.320 1.655 -0.979 0.046 0.593 RESID 30 (F): 2.459 -0.063 -0.201 1.004 1.597 0.113 RESID 31 (N): -1.453 0.284 -2.902 -1.063 1.298 0.508 RESID 32 (M): 2.886 -0.407 -1.962 0.215 0.751 0.541 RESID 33 (Y): -1.175 0.052 1.016 -0.656 -0.217 -0.409 RESID 34 (L): -0.796 -0.009 2.430 -0.166 -1.336 -0.026 RESID 35 (T): -3.466 -0.263 -0.399 -0.848 0.219 -0.287 RESID 36 (R): -0.784 -0.235 0.747 0.810 -1.395 0.098 RESID 37 (D): -2.453 0.112 0.217 -0.639 -0.102 0.654 RESID 38 (R): 2.280 -0.212 -1.025 -0.713 -0.136 0.220 RESID 39 (R): 0.678 -0.400 -1.822 0.902 0.034 1.026 RESID 40 (Y): -4.454 -0.130 0.968 1.278 -1.012 -0.462 RESID 41 (E): 1.596 0.377 -0.813 -1.305 0.750 -0.249 RESID 42 (V): 5.998 -0.721 -0.052 1.670 0.806 0.535 RESID 43 (A): -2.306 -0.577 -0.195 1.696 -1.266 0.408 RESID 44 (R): -0.969 -0.079 1.827 1.577 0.176 -0.066 RESID 45 (V): 3.422 -0.295 1.267 0.616 0.968 0.734 RESID 46 (L): -3.561 0.099 0.411 -0.045 0.105 0.454 RESID 47 (N): 3.594 0.057 -0.615 0.684 0.079 0.174 RESID 48 (L): 3.152 0.151 -0.187 -0.038 2.941 0.605 RESID 49 (T): -5.499 0.075 1.084 -0.402 0.488 0.149 RESID 50 (E): -2.363 -0.591 -0.554 0.708 0.102 0.173 RESID 51 (R): 0.789 -0.295 -0.301 0.722 -0.075 -0.332 RESID 52 (Q): -3.217 -0.072 2.436 0.309 1.902 -0.033 RESID 53 (V): 2.978 -0.013 -1.106 2.671 0.918 0.417 RESID 54 (K): 0.432 0.058 1.187 1.242 0.469 0.982 RESID 55 (I): -0.690 0.079 -0.236 -1.864 0.302 0.224 RESID 56 (W): 1.410 -0.424 2.023 2.701 -0.366 -0.438 RESID 57 (F): -0.476 -0.324 0.252 2.115 0.467 1.323 RESID 58 (Q): -0.252 0.089 0.635 0.429 0.216 -0.079 RESID 59 (N): -0.329 0.017 0.053 0.165 -0.226 0.037 RESID 60 (R): 3.527 -0.438 0.634 -2.213 -1.103 0.560 RESID 61 (R): -1.207 0.069 0.422 1.593 1.105 0.684 RESID 62 (M): -0.206 0.259 -1.006 -1.576 -1.732 -0.338 RESID 63 (K): 0.568 0.124 -2.197 -1.068 1.121 -0.179 RESID 64 (M): 0.510 -0.087 -1.294 -0.081 ----- 0.029 RESID 65 (K): 2.968 0.024 -1.222 1.192 0.962 0.220 RESID 66 (K): 3.659 -0.229 -0.465 1.558 0.004 0.803 RESID 67 (M): 3.305 0.426 -1.423 ----- ----- 0.352 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 64 Average Difference: -0.674 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 65 Average Difference: 0.124 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 63 Average Difference: 0.059 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 64 Average Difference: -0.327 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 62 Average Difference: -0.099 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 64 Average Difference: -0.188 +/- 0.447 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 115.681 9.989 RESID 2 (N): HA 4.137 4.137 4.595 -0.458 RESID 2 (N): C 170.976 170.976 174.970 -3.994 RESID 2 (N): CA 53.812 53.812 53.853 -0.041 RESID 2 (N): CB 38.888 38.888 39.534 -0.646 RESID 2 (N): H 7.926 7.926 8.106 -0.180 RESID 3 (W): N 122.562 122.562 119.468 3.094 RESID 3 (W): HA 4.762 4.762 4.864 -0.102 RESID 3 (W): C 176.062 176.062 175.192 0.870 RESID 3 (W): CA 57.970 57.970 57.809 0.161 RESID 3 (W): CB 29.629 29.629 28.976 0.653 RESID 3 (W): H 7.920 7.920 8.125 -0.205 RESID 4 (I): N 122.339 122.339 118.905 3.434 RESID 4 (I): HA 4.171 4.171 3.792 0.379 RESID 4 (I): C 175.825 175.825 176.260 -0.435 RESID 4 (I): CA 61.409 61.409 62.616 -1.207 RESID 4 (I): CB 38.645 38.645 38.434 0.211 RESID 4 (I): H 7.893 7.893 6.999 0.894 RESID 5 (H): N 122.699 122.699 114.439 8.260 RESID 5 (H): HA 4.528 4.528 4.622 -0.094 RESID 5 (H): C 175.039 175.039 174.715 0.324 RESID 5 (H): CA 56.069 56.069 55.108 0.961 RESID 5 (H): CB 30.634 30.634 30.557 0.077 RESID 5 (H): H 8.015 8.015 7.562 0.453 RESID 6 (A): N 125.335 125.335 123.720 1.615 RESID 6 (A): HA 4.268 4.268 3.828 0.440 RESID 6 (A): C 177.735 177.735 176.332 1.403 RESID 6 (A): CA 52.697 52.697 52.851 -0.154 RESID 6 (A): CB 19.253 19.253 18.850 0.403 RESID 6 (A): H 8.183 8.183 7.723 0.460 RESID 7 (R): N 120.137 120.137 119.797 0.340 RESID 7 (R): HA 4.291 4.291 4.584 -0.293 RESID 7 (R): C 176.556 176.556 175.538 1.018 RESID 7 (R): CA 56.226 56.226 54.886 1.340 RESID 7 (R): CB 30.933 30.933 32.903 -1.970 RESID 7 (R): H 8.399 8.399 8.407 -0.008 RESID 9 (T): N 115.696 115.696 116.723 -1.027 RESID 9 (T): HA 4.311 4.311 4.606 -0.295 RESID 9 (T): C 174.493 174.493 174.352 0.141 RESID 9 (T): CA 61.970 61.970 61.051 0.919 RESID 9 (T): CB 69.840 69.840 70.745 -0.905 RESID 9 (T): H 8.081 8.081 8.513 -0.432 RESID 10 (R): N 123.599 123.599 125.474 -1.875 RESID 10 (R): HA 4.313 4.313 4.468 -0.155 RESID 10 (R): C 176.173 176.173 175.534 0.639 RESID 10 (R): CA 56.227 56.227 56.148 0.079 RESID 10 (R): CB 30.933 30.933 30.126 0.807 RESID 10 (R): H 8.275 8.275 8.658 -0.383 RESID 11 (K): N 123.132 123.132 126.154 -3.022 RESID 11 (K): HA 4.298 4.298 4.631 -0.333 RESID 11 (K): CA 56.648 56.648 55.784 0.864 RESID 11 (K): CB 33.181 33.181 34.308 -1.127 RESID 11 (K): H 8.334 8.334 8.448 -0.114 RESID 12 (K): N 123.229 123.229 122.262 0.967 RESID 12 (K): HA 4.254 4.254 4.524 -0.270 RESID 12 (K): C 176.124 176.124 176.383 -0.259 RESID 12 (K): CA 56.631 56.631 55.502 1.129 RESID 12 (K): CB 33.164 33.164 33.448 -0.284 RESID 12 (K): H 8.357 8.357 8.572 -0.215 RESID 13 (R): N 123.166 123.166 121.874 1.292 RESID 13 (R): HA 4.317 4.317 4.515 -0.198 RESID 13 (R): C 175.831 175.831 175.061 0.770 RESID 13 (R): CA 56.210 56.210 56.220 -0.010 RESID 13 (R): CB 30.073 30.073 29.074 0.999 RESID 13 (R): H 8.439 8.439 8.600 -0.161 RESID 14 (C): N 123.412 123.412 123.606 -0.194 RESID 14 (C): HA 4.614 4.614 4.654 -0.040 RESID 14 (C): CA 56.771 56.771 60.065 -3.294 RESID 14 (C): H 8.542 8.542 8.917 -0.375 RESID 15 (P): HA 4.333 4.333 4.391 -0.058 RESID 15 (P): C 175.713 175.713 176.718 -1.005 RESID 15 (P): CA 63.798 63.798 63.828 -0.029 RESID 15 (P): CB 32.040 32.040 31.764 0.277 RESID 16 (Y): N 116.961 116.961 119.740 -2.779 RESID 16 (Y): HA 4.925 4.925 4.431 0.494 RESID 16 (Y): C 176.803 176.803 175.690 1.113 RESID 16 (Y): CA 56.583 56.583 58.850 -2.267 RESID 16 (Y): CB 40.045 40.045 39.164 0.881 RESID 16 (Y): H 7.539 7.539 7.945 -0.406 RESID 17 (T): N 115.107 115.107 116.509 -1.402 RESID 17 (T): HA 4.469 4.469 4.556 -0.087 RESID 17 (T): C 175.593 175.593 175.374 0.219 RESID 17 (T): CA 60.987 60.987 60.144 0.843 RESID 17 (T): CB 71.240 71.240 70.575 0.665 RESID 17 (T): H 9.305 9.305 8.230 1.075 RESID 18 (K): N 123.297 123.297 122.320 0.977 RESID 18 (K): HA 4.091 4.091 4.084 0.007 RESID 18 (K): C 178.363 178.363 178.502 -0.139 RESID 18 (K): CA 60.004 60.004 59.629 0.375 RESID 18 (K): CB 32.040 32.040 32.136 -0.096 RESID 18 (K): H 8.990 8.990 8.934 0.056 RESID 19 (Y): N 118.372 118.372 120.949 -2.577 RESID 19 (Y): HA 4.171 4.171 4.104 0.067 RESID 19 (Y): C 176.959 176.959 177.276 -0.317 RESID 19 (Y): CA 61.409 61.409 62.631 -1.222 RESID 19 (Y): CB 38.802 38.802 38.295 0.507 RESID 19 (Y): H 8.334 8.334 7.745 0.589 RESID 20 (Q): N 116.238 116.238 116.973 -0.735 RESID 20 (Q): HA 3.536 3.536 3.941 -0.405 RESID 20 (Q): C 177.491 177.491 178.452 -0.961 RESID 20 (Q): CA 59.301 59.301 59.684 -0.383 RESID 20 (Q): CB 28.105 28.105 28.148 -0.042 RESID 20 (Q): H 7.771 7.771 8.544 -0.773 RESID 21 (T): N 112.943 112.943 114.686 -1.743 RESID 21 (T): HA 3.401 3.401 4.102 -0.701 RESID 21 (T): C 175.530 175.530 176.535 -1.005 RESID 21 (T): CA 67.451 67.451 65.473 1.978 RESID 21 (T): CB 68.856 68.856 68.761 0.095 RESID 21 (T): H 8.468 8.468 7.825 0.643 RESID 22 (L): N 121.513 121.513 122.428 -0.915 RESID 22 (L): HA 3.979 3.979 4.333 -0.354 RESID 22 (L): C 180.452 180.452 178.210 2.242 RESID 22 (L): CA 58.036 58.036 57.955 0.081 RESID 22 (L): CB 41.877 41.877 41.534 0.343 RESID 22 (L): H 8.054 8.054 7.458 0.596 RESID 23 (E): N 118.464 118.464 118.136 0.328 RESID 23 (E): HA 3.836 3.836 4.106 -0.270 RESID 23 (E): C 179.824 179.824 179.446 0.378 RESID 23 (E): CA 58.598 58.598 58.473 0.125 RESID 23 (E): CB 30.932 30.932 29.414 1.518 RESID 23 (E): H 7.732 7.732 7.663 0.069 RESID 24 (L): N 124.210 124.210 119.428 4.782 RESID 24 (L): HA 3.512 3.512 4.194 -0.682 RESID 24 (L): C 177.592 177.592 178.472 -0.880 RESID 24 (L): CA 58.458 58.458 57.768 0.690 RESID 24 (L): CB 37.520 37.520 42.053 -4.534 RESID 24 (L): H 8.335 8.335 7.777 0.558 RESID 25 (E): N 119.137 119.137 116.919 2.218 RESID 25 (E): HA 4.247 4.247 4.269 -0.022 RESID 25 (E): C 179.021 179.021 179.067 -0.046 RESID 25 (E): CA 60.003 60.003 58.610 1.393 RESID 25 (E): CB 28.668 28.668 29.387 -0.719 RESID 25 (E): H 7.912 7.912 8.175 -0.263 RESID 26 (K): N 118.579 118.579 119.610 -1.031 RESID 26 (K): HA 3.917 3.917 4.276 -0.359 RESID 26 (K): C 179.351 179.351 178.627 0.724 RESID 26 (K): CA 60.003 60.003 58.298 1.705 RESID 26 (K): CB 32.602 32.602 32.414 0.188 RESID 26 (K): H 7.537 7.537 7.457 0.080 RESID 27 (E): N 120.048 120.048 120.687 -0.639 RESID 27 (E): HA 4.145 4.145 4.061 0.084 RESID 27 (E): C 178.189 178.189 177.789 0.400 RESID 27 (E): CA 59.020 59.020 58.043 0.977 RESID 27 (E): CB 28.527 28.527 28.829 -0.302 RESID 27 (E): H 7.849 7.849 7.817 0.032 RESID 28 (F): N 122.074 122.074 120.525 1.549 RESID 28 (F): HA 4.358 4.358 4.035 0.323 RESID 28 (F): C 176.148 176.148 176.820 -0.672 RESID 28 (F): CA 61.830 61.830 60.175 1.655 RESID 28 (F): CB 39.347 39.347 38.876 0.471 RESID 28 (F): H 8.893 8.893 7.511 1.382 RESID 29 (L): N 115.649 115.649 119.428 -3.779 RESID 29 (L): HA 3.963 3.963 3.701 0.262 RESID 29 (L): C 179.362 179.362 177.844 1.518 RESID 29 (L): CA 56.350 56.350 56.963 -0.613 RESID 29 (L): CB 41.756 41.756 41.013 0.743 RESID 29 (L): H 7.919 7.919 7.616 0.303 RESID 30 (F): N 119.314 119.314 117.857 1.457 RESID 30 (F): HA 4.445 4.445 4.113 0.332 RESID 30 (F): C 176.451 176.451 176.270 0.181 RESID 30 (F): CA 59.582 59.582 59.061 0.521 RESID 30 (F): CB 39.628 39.628 38.678 0.949 RESID 30 (F): H 7.584 7.584 7.874 -0.290 RESID 31 (N): N 116.457 116.457 118.512 -2.055 RESID 31 (N): HA 4.592 4.592 4.195 0.397 RESID 31 (N): C 173.302 173.302 176.238 -2.936 RESID 31 (N): CA 53.961 53.961 55.239 -1.278 RESID 31 (N): CB 39.347 39.347 38.403 0.944 RESID 31 (N): H 8.375 8.375 7.933 0.442 RESID 32 (M): N 121.247 121.247 115.201 6.046 RESID 32 (M): HA 3.761 3.761 4.512 -0.751 RESID 32 (M): C 174.112 174.112 176.285 -2.173 RESID 32 (M): CA 57.474 57.474 56.531 0.943 RESID 32 (M): CB 33.586 33.586 34.529 -0.943 RESID 32 (M): H 8.185 8.185 7.576 0.609 RESID 33 (Y): N 115.333 115.333 116.324 -0.991 RESID 33 (Y): HA 4.677 4.677 4.574 0.103 RESID 33 (Y): C 175.017 175.017 173.098 1.919 RESID 33 (Y): CA 57.193 57.193 57.464 -0.271 RESID 33 (Y): CB 40.190 40.190 39.952 0.238 RESID 33 (Y): H 7.758 7.758 7.457 0.301 RESID 34 (L): N 122.393 122.393 121.907 0.486 RESID 34 (L): HA 4.592 4.592 4.560 0.032 RESID 34 (L): C 178.373 178.373 175.479 2.894 RESID 34 (L): CA 53.961 53.961 54.356 -0.395 RESID 34 (L): CB 43.844 43.844 45.513 -1.669 RESID 34 (L): H 8.293 8.293 8.366 -0.073 RESID 35 (T): N 113.078 113.078 116.620 -3.542 RESID 35 (T): HA 4.445 4.445 4.741 -0.296 RESID 35 (T): C 175.115 175.115 175.386 -0.271 RESID 35 (T): CA 59.582 59.582 60.218 -0.636 RESID 35 (T): CB 70.823 70.823 70.500 0.323 RESID 35 (T): H 7.729 7.729 8.216 -0.487 RESID 36 (R): N 122.118 122.118 125.371 -3.253 RESID 36 (R): HA 3.829 3.829 4.112 -0.283 RESID 36 (R): C 178.596 178.596 177.482 1.114 RESID 36 (R): CA 60.144 60.144 59.052 1.092 RESID 36 (R): CB 29.089 29.089 30.395 -1.306 RESID 36 (R): H 8.951 8.951 8.863 0.088 RESID 37 (D): N 116.410 116.410 119.425 -3.015 RESID 37 (D): HA 4.426 4.426 4.408 0.018 RESID 37 (D): C 178.603 178.603 178.789 -0.186 RESID 37 (D): CA 57.755 57.755 58.042 -0.287 RESID 37 (D): CB 40.190 40.190 40.379 -0.189 RESID 37 (D): H 8.454 8.454 7.926 0.528 RESID 38 (R): N 121.073 121.073 119.522 1.551 RESID 38 (R): HA 4.217 4.217 4.331 -0.114 RESID 38 (R): C 177.751 177.751 178.549 -0.798 RESID 38 (R): CA 57.614 57.614 58.615 -1.001 RESID 38 (R): CB 29.932 29.932 29.915 0.017 RESID 38 (R): H 7.795 7.795 7.599 0.196 RESID 39 (R): N 119.603 119.603 118.905 0.698 RESID 39 (R): HA 3.674 3.674 4.030 -0.356 RESID 39 (R): C 177.405 177.405 179.238 -1.833 RESID 39 (R): CA 60.285 60.285 59.552 0.733 RESID 39 (R): CB 30.073 30.073 30.019 0.054 RESID 39 (R): H 8.650 8.650 7.604 1.046 RESID 40 (Y): N 116.995 116.995 120.666 -3.671 RESID 40 (Y): HA 4.071 4.071 4.178 -0.107 RESID 40 (Y): C 177.632 177.632 176.998 0.634 RESID 40 (Y): CA 62.392 62.392 60.649 1.743 RESID 40 (Y): CB 37.801 37.801 38.665 -0.864 RESID 40 (Y): H 7.893 7.893 8.231 -0.338 RESID 41 (E): N 120.324 120.324 118.666 1.658 RESID 41 (E): HA 4.139 4.139 3.744 0.395 RESID 41 (E): C 178.263 178.263 179.102 -0.839 RESID 41 (E): CA 58.036 58.036 59.320 -1.284 RESID 41 (E): CB 30.073 30.073 29.427 0.646 RESID 41 (E): H 7.687 7.687 8.036 -0.349 RESID 42 (V): N 120.030 120.030 114.799 5.231 RESID 42 (V): HA 3.521 3.521 4.071 -0.550 RESID 42 (V): C 177.248 177.248 177.405 -0.157 RESID 42 (V): CA 66.186 66.186 64.879 1.307 RESID 42 (V): CB 32.602 32.602 31.775 0.827 RESID 42 (V): H 8.675 8.675 8.425 0.250 RESID 43 (A): N 119.887 119.887 122.144 -2.257 RESID 43 (A): HA 3.568 3.568 4.138 -0.570 RESID 43 (A): C 179.037 179.037 179.128 -0.091 RESID 43 (A): CA 56.069 56.069 54.393 1.676 RESID 43 (A): CB 17.426 17.426 18.599 -1.173 RESID 43 (A): H 8.026 8.026 7.170 0.856 RESID 44 (R): N 116.238 116.238 117.749 -1.511 RESID 44 (R): HA 4.001 4.001 4.023 -0.022 RESID 44 (R): C 180.290 180.290 178.486 1.804 RESID 44 (R): CA 59.301 59.301 58.946 0.355 RESID 44 (R): CB 30.073 30.073 30.474 -0.401 RESID 44 (R): H 7.771 7.771 7.607 0.164 RESID 45 (V): N 118.391 118.391 114.754 3.637 RESID 45 (V): HA 3.810 3.810 4.080 -0.270 RESID 45 (V): C 177.986 177.986 176.975 1.011 RESID 45 (V): CA 65.203 65.203 65.010 0.193 RESID 45 (V): CB 32.602 32.602 32.280 0.322 RESID 45 (V): H 8.250 8.250 7.465 0.785 RESID 46 (L): N 116.008 116.008 121.197 -5.189 RESID 46 (L): HA 4.507 4.507 4.451 0.056 RESID 46 (L): C 176.657 176.657 176.611 0.046 RESID 46 (L): CA 54.664 54.664 55.044 -0.380 RESID 46 (L): CB 42.175 42.175 42.561 -0.386 RESID 46 (L): H 7.896 7.896 7.790 0.106 RESID 47 (N): N 117.881 117.881 112.916 4.965 RESID 47 (N): HA 4.441 4.441 4.293 0.148 RESID 47 (N): C 173.788 173.788 174.344 -0.556 RESID 47 (N): CA 54.804 54.804 54.511 0.293 RESID 47 (N): CB 36.818 36.818 36.114 0.704 RESID 47 (N): H 7.992 7.992 7.881 0.111 RESID 48 (L): N 119.211 119.211 116.721 2.490 RESID 48 (L): HA 4.877 4.877 4.633 0.244 RESID 48 (L): C 176.505 176.505 175.997 0.508 RESID 48 (L): CA 52.832 52.832 52.725 0.107 RESID 48 (L): CB 47.919 47.919 44.181 3.738 RESID 48 (L): H 8.517 8.517 8.040 0.477 RESID 49 (T): N 109.223 109.223 114.062 -4.839 RESID 49 (T): HA 4.648 4.648 4.612 0.036 RESID 49 (T): C 176.663 176.663 175.415 1.248 RESID 49 (T): CA 60.566 60.566 60.899 -0.333 RESID 49 (T): CB 70.824 70.824 70.752 0.071 RESID 49 (T): H 8.694 8.694 8.282 0.412 RESID 50 (E): N 121.200 121.200 124.033 -2.833 RESID 50 (E): HA 3.653 3.653 4.055 -0.402 RESID 50 (E): C 178.500 178.500 178.631 -0.131 RESID 50 (E): CA 60.987 60.987 60.577 0.410 RESID 50 (E): CB 29.932 29.932 29.563 0.369 RESID 50 (E): H 9.184 9.184 9.004 0.180 RESID 51 (R): N 119.168 119.168 117.646 1.522 RESID 51 (R): HA 4.003 4.003 4.233 -0.230 RESID 51 (R): C 177.979 177.979 178.446 -0.467 RESID 51 (R): CA 59.301 59.301 59.281 0.020 RESID 51 (R): CB 30.073 30.073 29.820 0.253 RESID 51 (R): H 8.220 8.220 8.326 -0.106 RESID 52 (Q): N 117.548 117.548 120.652 -3.104 RESID 52 (Q): HA 4.089 4.089 4.168 -0.079 RESID 52 (Q): C 180.689 180.689 178.056 2.633 RESID 52 (Q): CA 59.863 59.863 59.442 0.421 RESID 52 (Q): CB 30.213 30.213 28.209 2.004 RESID 52 (Q): H 8.029 8.029 8.261 -0.232 RESID 53 (V): N 121.408 121.408 118.767 2.641 RESID 53 (V): HA 3.813 3.813 3.768 0.045 RESID 53 (V): C 176.662 176.662 177.622 -0.960 RESID 53 (V): CA 68.154 68.154 65.731 2.424 RESID 53 (V): CB 32.602 32.602 31.648 0.954 RESID 53 (V): H 8.004 8.004 8.172 -0.168 RESID 54 (K): N 121.266 121.266 120.266 1.000 RESID 54 (K): HA 4.247 4.247 3.954 0.293 RESID 54 (K): C 179.996 179.996 179.019 0.977 RESID 54 (K): CA 60.004 60.004 59.570 0.434 RESID 54 (K): CB 32.602 32.602 32.263 0.339 RESID 54 (K): H 8.527 8.527 7.285 1.242 RESID 55 (I): N 119.453 119.453 120.658 -1.205 RESID 55 (I): HA 3.860 3.860 3.784 0.076 RESID 55 (I): C 177.548 177.548 178.248 -0.700 RESID 55 (I): CA 63.938 63.938 65.361 -1.423 RESID 55 (I): CB 38.223 38.223 38.014 0.208 RESID 55 (I): H 8.748 8.748 8.337 0.411 RESID 56 (W): N 122.220 122.220 121.081 1.139 RESID 56 (W): HA 3.907 3.907 4.216 -0.309 RESID 56 (W): C 180.094 180.094 178.190 1.904 RESID 56 (W): CA 63.938 63.938 61.673 2.265 RESID 56 (W): CB 29.370 29.370 29.624 -0.254 RESID 56 (W): H 8.076 8.076 8.227 -0.151 RESID 57 (F): N 119.464 119.464 118.860 0.604 RESID 57 (F): HA 3.860 3.860 4.008 -0.148 RESID 57 (F): C 177.749 177.749 177.639 0.110 RESID 57 (F): CA 63.938 63.938 61.712 2.225 RESID 57 (F): CB 39.628 39.628 39.383 0.245 RESID 57 (F): H 8.859 8.859 7.980 0.879 RESID 58 (Q): N 118.649 118.649 119.510 -0.861 RESID 58 (Q): HA 4.003 4.003 3.956 0.047 RESID 58 (Q): C 178.888 178.888 178.244 0.644 RESID 58 (Q): CA 59.301 59.301 59.568 -0.267 RESID 58 (Q): CB 28.667 28.667 28.675 -0.008 RESID 58 (Q): H 8.240 8.240 8.397 -0.157 RESID 59 (N): N 118.104 118.104 117.804 0.300 RESID 59 (N): HA 4.317 4.317 4.298 0.019 RESID 59 (N): C 177.504 177.504 177.477 0.027 RESID 59 (N): CA 56.210 56.210 56.503 -0.293 RESID 59 (N): CB 37.801 37.801 38.142 -0.341 RESID 59 (N): H 8.320 8.320 7.915 0.405 RESID 60 (R): N 122.957 122.957 119.491 3.466 RESID 60 (R): HA 3.396 3.396 3.752 -0.356 RESID 60 (R): C 179.229 179.229 178.339 0.890 RESID 60 (R): CA 56.631 56.631 58.823 -2.192 RESID 60 (R): CB 28.387 28.387 29.731 -1.344 RESID 60 (R): H 8.113 8.113 7.432 0.681 RESID 61 (R): N 117.860 117.860 118.429 -0.569 RESID 61 (R): HA 4.089 4.089 4.179 -0.090 RESID 61 (R): C 178.883 178.883 179.045 -0.162 RESID 61 (R): CA 59.863 59.863 58.225 1.638 RESID 61 (R): CB 30.915 30.915 30.344 0.571 RESID 61 (R): H 7.902 7.902 7.778 0.124 RESID 62 (M): N 117.859 117.859 118.047 -0.188 RESID 62 (M): HA 4.263 4.263 4.177 0.086 RESID 62 (M): C 177.644 177.644 177.747 -0.103 RESID 62 (M): CA 57.474 57.474 58.818 -1.344 RESID 62 (M): CB 30.494 30.494 32.089 -1.595 RESID 62 (M): H 7.535 7.535 8.030 -0.495 RESID 63 (K): N 118.415 118.415 118.285 0.130 RESID 63 (K): HA 4.132 4.132 3.988 0.144 RESID 63 (K): C 177.090 177.090 178.215 -1.125 RESID 63 (K): CA 57.615 57.615 58.965 -1.350 RESID 63 (K): CB 33.024 33.024 31.966 1.058 RESID 63 (K): H 7.426 7.426 8.249 -0.823 RESID 64 (M): N 117.987 117.987 115.916 2.071 RESID 64 (M): HA 4.271 4.271 4.479 -0.208 RESID 64 (M): C 176.223 176.223 178.337 -2.114 RESID 64 (M): CA 57.632 57.632 55.519 2.113 RESID 64 (M): H 7.538 7.538 7.575 -0.037 RESID 65 (K): N 120.643 120.643 120.464 0.179 RESID 65 (K): HA 4.299 4.299 4.141 0.158 RESID 65 (K): C 175.950 175.950 177.595 -1.645 RESID 65 (K): CA 57.632 57.632 58.068 -0.436 RESID 65 (K): CB 33.024 33.024 31.898 1.126 RESID 65 (K): H 7.930 7.930 7.337 0.593 RESID 66 (K): N 122.089 122.089 117.418 4.671 RESID 66 (K): HA 4.271 4.271 4.416 -0.145 RESID 66 (K): C 176.302 176.302 176.103 0.199 RESID 66 (K): CA 57.491 57.491 55.703 1.788 RESID 66 (K): CB 32.620 32.620 32.388 0.232 RESID 66 (K): H 8.172 8.172 7.603 0.569 RESID 67 (M): N 119.918 119.918 114.387 5.531 RESID 67 (M): HA 4.765 4.765 3.950 0.815 RESID 67 (M): C 175.047 175.047 175.849 -0.802 RESID 67 (M): H 8.056 8.056 7.750 0.306 N HA C CA CB H RESID 3 (W): 3.094 -0.102 0.870 0.161 0.653 -0.205 RESID 4 (I): 3.434 0.379 -0.435 -1.207 0.211 0.894 RESID 5 (H): 8.260 -0.094 0.324 0.961 0.077 0.453 RESID 6 (A): 1.615 0.440 1.403 -0.154 0.403 0.460 RESID 7 (R): 0.340 -0.293 1.018 1.340 -1.970 -0.008 RESID 9 (T): -1.027 -0.295 0.141 0.919 -0.905 -0.432 RESID 10 (R): -1.875 -0.155 0.639 0.079 0.807 -0.383 RESID 11 (K): -3.022 -0.333 ----- 0.864 -1.127 -0.114 RESID 12 (K): 0.967 -0.270 -0.259 1.129 -0.284 -0.215 RESID 13 (R): 1.292 -0.198 0.770 -0.010 0.999 -0.161 RESID 14 (C): -0.194 -0.040 ----- -3.294 ----- -0.375 RESID 15 (P): ----- -0.058 -1.005 -0.029 0.277 ----- RESID 16 (Y): -2.779 0.494 1.113 -2.267 0.881 -0.406 RESID 17 (T): -1.402 -0.087 0.219 0.843 0.665 1.075 RESID 18 (K): 0.977 0.007 -0.139 0.375 -0.096 0.056 RESID 19 (Y): -2.577 0.067 -0.317 -1.222 0.507 0.589 RESID 20 (Q): -0.735 -0.405 -0.961 -0.383 -0.042 -0.773 RESID 21 (T): -1.743 -0.701 -1.005 1.978 0.095 0.643 RESID 22 (L): -0.915 -0.354 2.242 0.081 0.343 0.596 RESID 23 (E): 0.328 -0.270 0.378 0.125 1.518 0.069 RESID 24 (L): 4.782 -0.682 -0.880 0.690 -4.534 0.558 RESID 25 (E): 2.218 -0.022 -0.046 1.393 -0.719 -0.263 RESID 26 (K): -1.031 -0.359 0.724 1.705 0.188 0.080 RESID 27 (E): -0.639 0.084 0.400 0.977 -0.302 0.032 RESID 28 (F): 1.549 0.323 -0.672 1.655 0.471 1.382 RESID 29 (L): -3.779 0.262 1.518 -0.613 0.743 0.303 RESID 30 (F): 1.457 0.332 0.181 0.521 0.949 -0.290 RESID 31 (N): -2.055 0.397 -2.936 -1.278 0.944 0.442 RESID 32 (M): 6.046 -0.751 -2.173 0.943 -0.943 0.609 RESID 33 (Y): -0.991 0.103 1.919 -0.271 0.238 0.301 RESID 34 (L): 0.486 0.032 2.894 -0.395 -1.669 -0.073 RESID 35 (T): -3.542 -0.296 -0.271 -0.636 0.323 -0.487 RESID 36 (R): -3.253 -0.283 1.114 1.092 -1.306 0.088 RESID 37 (D): -3.015 0.018 -0.186 -0.287 -0.189 0.528 RESID 38 (R): 1.551 -0.114 -0.798 -1.001 0.017 0.196 RESID 39 (R): 0.698 -0.356 -1.833 0.733 0.054 1.046 RESID 40 (Y): -3.671 -0.107 0.634 1.743 -0.864 -0.338 RESID 41 (E): 1.658 0.395 -0.839 -1.284 0.646 -0.349 RESID 42 (V): 5.231 -0.550 -0.157 1.307 0.827 0.250 RESID 43 (A): -2.257 -0.570 -0.091 1.676 -1.173 0.856 RESID 44 (R): -1.511 -0.022 1.804 0.355 -0.401 0.164 RESID 45 (V): 3.637 -0.270 1.011 0.193 0.322 0.785 RESID 46 (L): -5.189 0.056 0.046 -0.380 -0.386 0.106 RESID 47 (N): 4.965 0.148 -0.556 0.293 0.704 0.111 RESID 48 (L): 2.490 0.244 0.508 0.107 3.738 0.477 RESID 49 (T): -4.839 0.036 1.248 -0.333 0.071 0.412 RESID 50 (E): -2.833 -0.402 -0.131 0.410 0.369 0.180 RESID 51 (R): 1.522 -0.230 -0.467 0.020 0.253 -0.106 RESID 52 (Q): -3.104 -0.079 2.633 0.421 2.004 -0.232 RESID 53 (V): 2.641 0.045 -0.960 2.424 0.954 -0.168 RESID 54 (K): 1.000 0.293 0.977 0.434 0.339 1.242 RESID 55 (I): -1.205 0.076 -0.700 -1.423 0.208 0.411 RESID 56 (W): 1.139 -0.309 1.904 2.265 -0.254 -0.151 RESID 57 (F): 0.604 -0.148 0.110 2.225 0.245 0.879 RESID 58 (Q): -0.861 0.047 0.644 -0.267 -0.008 -0.157 RESID 59 (N): 0.300 0.019 0.027 -0.293 -0.341 0.405 RESID 60 (R): 3.466 -0.356 0.890 -2.192 -1.344 0.681 RESID 61 (R): -0.569 -0.090 -0.162 1.638 0.571 0.124 RESID 62 (M): -0.188 0.086 -0.103 -1.344 -1.595 -0.495 RESID 63 (K): 0.130 0.144 -1.125 -1.350 1.058 -0.823 RESID 64 (M): 2.071 -0.208 -2.114 2.113 ----- -0.037 RESID 65 (K): 0.179 0.158 -1.645 -0.436 1.126 0.593 RESID 66 (K): 4.671 -0.145 0.199 1.788 0.232 0.569 RESID 67 (M): 5.531 0.815 -0.802 ----- ----- 0.306 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 64 Average Difference: -0.461 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 65 Average Difference: 0.076 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 63 Average Difference: -0.043 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 64 Average Difference: -0.244 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 62 Average Difference: -0.063 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 64 Average Difference: -0.183 +/- 0.482 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 117.286 8.384 RESID 2 (N): HA 4.137 4.137 4.526 -0.389 RESID 2 (N): C 170.976 170.976 175.063 -4.087 RESID 2 (N): CA 53.812 53.812 51.461 2.351 RESID 2 (N): CB 38.888 38.888 40.074 -1.186 RESID 2 (N): H 7.926 7.926 7.981 -0.055 RESID 3 (W): N 122.562 122.562 119.780 2.782 RESID 3 (W): HA 4.762 4.762 4.824 -0.062 RESID 3 (W): C 176.062 176.062 177.243 -1.181 RESID 3 (W): CA 57.970 57.970 58.985 -1.015 RESID 3 (W): CB 29.629 29.629 29.958 -0.329 RESID 3 (W): H 7.920 7.920 8.609 -0.689 RESID 4 (I): N 122.339 122.339 111.341 10.998 RESID 4 (I): HA 4.171 4.171 4.558 -0.387 RESID 4 (I): C 175.825 175.825 177.074 -1.249 RESID 4 (I): CA 61.409 61.409 61.361 0.048 RESID 4 (I): CB 38.645 38.645 37.899 0.746 RESID 4 (I): H 7.893 7.893 7.657 0.236 RESID 5 (H): N 122.699 122.699 123.519 -0.820 RESID 5 (H): HA 4.528 4.528 4.473 0.055 RESID 5 (H): C 175.039 175.039 175.243 -0.204 RESID 5 (H): CA 56.069 56.069 58.031 -1.962 RESID 5 (H): CB 30.634 30.634 29.990 0.644 RESID 5 (H): H 8.015 8.015 8.085 -0.070 RESID 6 (A): N 125.335 125.335 119.750 5.585 RESID 6 (A): HA 4.268 4.268 4.087 0.181 RESID 6 (A): C 177.735 177.735 176.367 1.368 RESID 6 (A): CA 52.697 52.697 53.147 -0.450 RESID 6 (A): CB 19.253 19.253 18.692 0.561 RESID 6 (A): H 8.183 8.183 8.059 0.124 RESID 7 (R): N 120.137 120.137 120.496 -0.359 RESID 7 (R): HA 4.291 4.291 4.256 0.035 RESID 7 (R): C 176.556 176.556 176.475 0.081 RESID 7 (R): CA 56.226 56.226 55.900 0.326 RESID 7 (R): CB 30.933 30.933 30.198 0.735 RESID 7 (R): H 8.399 8.399 8.427 -0.028 RESID 9 (T): N 115.696 115.696 116.854 -1.158 RESID 9 (T): HA 4.311 4.311 4.251 0.060 RESID 9 (T): C 174.493 174.493 174.195 0.298 RESID 9 (T): CA 61.970 61.970 62.322 -0.352 RESID 9 (T): CB 69.840 69.840 69.319 0.521 RESID 9 (T): H 8.081 8.081 7.607 0.474 RESID 10 (R): N 123.599 123.599 124.905 -1.306 RESID 10 (R): HA 4.313 4.313 4.606 -0.293 RESID 10 (R): C 176.173 176.173 175.592 0.581 RESID 10 (R): CA 56.227 56.227 55.134 1.093 RESID 10 (R): CB 30.933 30.933 29.900 1.033 RESID 10 (R): H 8.275 8.275 8.416 -0.141 RESID 11 (K): N 123.132 123.132 123.061 0.071 RESID 11 (K): HA 4.298 4.298 4.547 -0.249 RESID 11 (K): CA 56.648 56.648 55.164 1.484 RESID 11 (K): CB 33.181 33.181 33.895 -0.714 RESID 11 (K): H 8.334 8.334 8.284 0.050 RESID 12 (K): N 123.229 123.229 121.757 1.472 RESID 12 (K): HA 4.254 4.254 4.114 0.140 RESID 12 (K): C 176.124 176.124 175.445 0.679 RESID 12 (K): CA 56.631 56.631 57.189 -0.558 RESID 12 (K): CB 33.164 33.164 32.695 0.469 RESID 12 (K): H 8.357 8.357 8.564 -0.207 RESID 13 (R): N 123.166 123.166 122.885 0.281 RESID 13 (R): HA 4.317 4.317 4.745 -0.428 RESID 13 (R): C 175.831 175.831 175.810 0.021 RESID 13 (R): CA 56.210 56.210 56.518 -0.308 RESID 13 (R): CB 30.073 30.073 30.762 -0.689 RESID 13 (R): H 8.439 8.439 8.568 -0.129 RESID 14 (C): N 123.412 123.412 120.786 2.626 RESID 14 (C): HA 4.614 4.614 4.813 -0.199 RESID 14 (C): CA 56.771 56.771 58.831 -2.060 RESID 14 (C): H 8.542 8.542 8.124 0.418 RESID 15 (P): HA 4.333 4.333 4.373 -0.040 RESID 15 (P): C 175.713 175.713 176.211 -0.498 RESID 15 (P): CA 63.798 63.798 63.305 0.493 RESID 15 (P): CB 32.040 32.040 31.485 0.555 RESID 16 (Y): N 116.961 116.961 118.409 -1.448 RESID 16 (Y): HA 4.925 4.925 4.600 0.325 RESID 16 (Y): C 176.803 176.803 177.105 -0.302 RESID 16 (Y): CA 56.583 56.583 58.125 -1.542 RESID 16 (Y): CB 40.045 40.045 38.260 1.785 RESID 16 (Y): H 7.539 7.539 7.896 -0.357 RESID 17 (T): N 115.107 115.107 118.184 -3.077 RESID 17 (T): HA 4.469 4.469 4.676 -0.207 RESID 17 (T): C 175.593 175.593 175.153 0.440 RESID 17 (T): CA 60.987 60.987 60.038 0.949 RESID 17 (T): CB 71.240 71.240 70.697 0.543 RESID 17 (T): H 9.305 9.305 8.058 1.247 RESID 18 (K): N 123.297 123.297 121.072 2.225 RESID 18 (K): HA 4.091 4.091 4.125 -0.034 RESID 18 (K): C 178.363 178.363 178.379 -0.016 RESID 18 (K): CA 60.004 60.004 59.251 0.753 RESID 18 (K): CB 32.040 32.040 32.071 -0.031 RESID 18 (K): H 8.990 8.990 8.961 0.029 RESID 19 (Y): N 118.372 118.372 119.420 -1.048 RESID 19 (Y): HA 4.171 4.171 4.076 0.095 RESID 19 (Y): C 176.959 176.959 177.171 -0.212 RESID 19 (Y): CA 61.409 61.409 62.232 -0.823 RESID 19 (Y): CB 38.802 38.802 38.547 0.255 RESID 19 (Y): H 8.334 8.334 7.665 0.669 RESID 20 (Q): N 116.238 116.238 117.443 -1.205 RESID 20 (Q): HA 3.536 3.536 3.933 -0.397 RESID 20 (Q): C 177.491 177.491 177.881 -0.390 RESID 20 (Q): CA 59.301 59.301 59.367 -0.066 RESID 20 (Q): CB 28.105 28.105 28.153 -0.048 RESID 20 (Q): H 7.771 7.771 8.428 -0.657 RESID 21 (T): N 112.943 112.943 114.816 -1.873 RESID 21 (T): HA 3.401 3.401 4.258 -0.857 RESID 21 (T): C 175.530 175.530 176.487 -0.957 RESID 21 (T): CA 67.451 67.451 65.183 2.268 RESID 21 (T): CB 68.856 68.856 68.935 -0.079 RESID 21 (T): H 8.468 8.468 7.805 0.663 RESID 22 (L): N 121.513 121.513 123.200 -1.687 RESID 22 (L): HA 3.979 3.979 4.406 -0.427 RESID 22 (L): C 180.452 180.452 178.406 2.046 RESID 22 (L): CA 58.036 58.036 57.794 0.242 RESID 22 (L): CB 41.877 41.877 41.504 0.373 RESID 22 (L): H 8.054 8.054 7.563 0.491 RESID 23 (E): N 118.464 118.464 118.372 0.092 RESID 23 (E): HA 3.836 3.836 4.139 -0.303 RESID 23 (E): C 179.824 179.824 179.460 0.364 RESID 23 (E): CA 58.598 58.598 58.737 -0.140 RESID 23 (E): CB 30.932 30.932 29.362 1.570 RESID 23 (E): H 7.732 7.732 7.824 -0.092 RESID 24 (L): N 124.210 124.210 119.586 4.624 RESID 24 (L): HA 3.512 3.512 4.031 -0.519 RESID 24 (L): C 177.592 177.592 179.014 -1.422 RESID 24 (L): CA 58.458 58.458 57.684 0.774 RESID 24 (L): CB 37.520 37.520 42.010 -4.489 RESID 24 (L): H 8.335 8.335 7.559 0.775 RESID 25 (E): N 119.137 119.137 117.662 1.475 RESID 25 (E): HA 4.247 4.247 4.097 0.150 RESID 25 (E): C 179.021 179.021 178.801 0.220 RESID 25 (E): CA 60.003 60.003 58.819 1.184 RESID 25 (E): CB 28.668 28.668 29.044 -0.376 RESID 25 (E): H 7.912 7.912 8.216 -0.304 RESID 26 (K): N 118.579 118.579 118.366 0.213 RESID 26 (K): HA 3.917 3.917 4.295 -0.378 RESID 26 (K): C 179.351 179.351 178.420 0.931 RESID 26 (K): CA 60.003 60.003 57.875 2.128 RESID 26 (K): CB 32.602 32.602 32.318 0.284 RESID 26 (K): H 7.537 7.537 7.649 -0.112 RESID 27 (E): N 120.048 120.048 119.936 0.112 RESID 27 (E): HA 4.145 4.145 4.114 0.031 RESID 27 (E): C 178.189 178.189 177.720 0.469 RESID 27 (E): CA 59.020 59.020 57.926 1.094 RESID 27 (E): CB 28.527 28.527 29.189 -0.662 RESID 27 (E): H 7.849 7.849 7.606 0.243 RESID 28 (F): N 122.074 122.074 120.032 2.042 RESID 28 (F): HA 4.358 4.358 4.079 0.279 RESID 28 (F): C 176.148 176.148 176.631 -0.483 RESID 28 (F): CA 61.830 61.830 60.307 1.523 RESID 28 (F): CB 39.347 39.347 38.912 0.435 RESID 28 (F): H 8.893 8.893 7.416 1.477 RESID 29 (L): N 115.649 115.649 119.130 -3.481 RESID 29 (L): HA 3.963 3.963 3.727 0.236 RESID 29 (L): C 179.362 179.362 177.852 1.510 RESID 29 (L): CA 56.350 56.350 56.162 0.188 RESID 29 (L): CB 41.756 41.756 40.677 1.079 RESID 29 (L): H 7.919 7.919 7.470 0.449 RESID 30 (F): N 119.314 119.314 120.335 -1.021 RESID 30 (F): HA 4.445 4.445 3.972 0.473 RESID 30 (F): C 176.451 176.451 176.608 -0.157 RESID 30 (F): CA 59.582 59.582 60.754 -1.172 RESID 30 (F): CB 39.628 39.628 38.944 0.684 RESID 30 (F): H 7.584 7.584 8.212 -0.628 RESID 31 (N): N 116.457 116.457 118.017 -1.560 RESID 31 (N): HA 4.592 4.592 4.210 0.382 RESID 31 (N): C 173.302 173.302 176.941 -3.639 RESID 31 (N): CA 53.961 53.961 55.346 -1.385 RESID 31 (N): CB 39.347 39.347 37.775 1.572 RESID 31 (N): H 8.375 8.375 7.668 0.707 RESID 32 (M): N 121.247 121.247 116.449 4.798 RESID 32 (M): HA 3.761 3.761 4.311 -0.550 RESID 32 (M): C 174.112 174.112 176.261 -2.149 RESID 32 (M): CA 57.474 57.474 57.220 0.254 RESID 32 (M): CB 33.586 33.586 33.226 0.360 RESID 32 (M): H 8.185 8.185 7.615 0.570 RESID 33 (Y): N 115.333 115.333 113.012 2.321 RESID 33 (Y): HA 4.677 4.677 4.617 0.060 RESID 33 (Y): C 175.017 175.017 173.601 1.416 RESID 33 (Y): CA 57.193 57.193 57.205 -0.012 RESID 33 (Y): CB 40.190 40.190 39.425 0.765 RESID 33 (Y): H 7.758 7.758 7.177 0.581 RESID 34 (L): N 122.393 122.393 123.137 -0.744 RESID 34 (L): HA 4.592 4.592 4.821 -0.229 RESID 34 (L): C 178.373 178.373 175.567 2.806 RESID 34 (L): CA 53.961 53.961 53.814 0.147 RESID 34 (L): CB 43.844 43.844 45.185 -1.341 RESID 34 (L): H 8.293 8.293 8.223 0.070 RESID 35 (T): N 113.078 113.078 116.804 -3.726 RESID 35 (T): HA 4.445 4.445 4.780 -0.335 RESID 35 (T): C 175.115 175.115 175.642 -0.527 RESID 35 (T): CA 59.582 59.582 60.477 -0.895 RESID 35 (T): CB 70.823 70.823 70.901 -0.078 RESID 35 (T): H 7.729 7.729 8.103 -0.374 RESID 36 (R): N 122.118 122.118 122.678 -0.560 RESID 36 (R): HA 3.829 3.829 4.170 -0.341 RESID 36 (R): C 178.596 178.596 177.969 0.627 RESID 36 (R): CA 60.144 60.144 59.229 0.915 RESID 36 (R): CB 29.089 29.089 30.544 -1.455 RESID 36 (R): H 8.951 8.951 8.894 0.057 RESID 37 (D): N 116.410 116.410 118.716 -2.306 RESID 37 (D): HA 4.426 4.426 4.401 0.025 RESID 37 (D): C 178.603 178.603 178.364 0.239 RESID 37 (D): CA 57.755 57.755 57.544 0.211 RESID 37 (D): CB 40.190 40.190 40.647 -0.457 RESID 37 (D): H 8.454 8.454 7.887 0.567 RESID 38 (R): N 121.073 121.073 120.331 0.742 RESID 38 (R): HA 4.217 4.217 4.483 -0.266 RESID 38 (R): C 177.751 177.751 178.389 -0.638 RESID 38 (R): CA 57.614 57.614 58.144 -0.530 RESID 38 (R): CB 29.932 29.932 30.175 -0.243 RESID 38 (R): H 7.795 7.795 7.432 0.363 RESID 39 (R): N 119.603 119.603 118.845 0.758 RESID 39 (R): HA 3.674 3.674 4.072 -0.398 RESID 39 (R): C 177.405 177.405 179.249 -1.844 RESID 39 (R): CA 60.285 60.285 59.510 0.775 RESID 39 (R): CB 30.073 30.073 30.054 0.019 RESID 39 (R): H 8.650 8.650 7.629 1.021 RESID 40 (Y): N 116.995 116.995 121.161 -4.166 RESID 40 (Y): HA 4.071 4.071 4.507 -0.436 RESID 40 (Y): C 177.632 177.632 177.116 0.516 RESID 40 (Y): CA 62.392 62.392 60.196 2.196 RESID 40 (Y): CB 37.801 37.801 39.103 -1.302 RESID 40 (Y): H 7.893 7.893 8.363 -0.470 RESID 41 (E): N 120.324 120.324 118.885 1.439 RESID 41 (E): HA 4.139 4.139 4.027 0.112 RESID 41 (E): C 178.263 178.263 179.300 -1.037 RESID 41 (E): CA 58.036 58.036 59.629 -1.593 RESID 41 (E): CB 30.073 30.073 29.372 0.701 RESID 41 (E): H 7.687 7.687 8.093 -0.406 RESID 42 (V): N 120.030 120.030 115.104 4.926 RESID 42 (V): HA 3.521 3.521 4.353 -0.832 RESID 42 (V): C 177.248 177.248 177.422 -0.174 RESID 42 (V): CA 66.186 66.186 64.512 1.674 RESID 42 (V): CB 32.602 32.602 31.090 1.512 RESID 42 (V): H 8.675 8.675 8.237 0.438 RESID 43 (A): N 119.887 119.887 123.094 -3.207 RESID 43 (A): HA 3.568 3.568 4.107 -0.539 RESID 43 (A): C 179.037 179.037 179.376 -0.339 RESID 43 (A): CA 56.069 56.069 54.523 1.546 RESID 43 (A): CB 17.426 17.426 18.597 -1.171 RESID 43 (A): H 8.026 8.026 7.701 0.325 RESID 44 (R): N 116.238 116.238 117.767 -1.529 RESID 44 (R): HA 4.001 4.001 4.127 -0.126 RESID 44 (R): C 180.290 180.290 178.478 1.812 RESID 44 (R): CA 59.301 59.301 59.155 0.146 RESID 44 (R): CB 30.073 30.073 30.715 -0.642 RESID 44 (R): H 7.771 7.771 7.968 -0.197 RESID 45 (V): N 118.391 118.391 115.314 3.077 RESID 45 (V): HA 3.810 3.810 4.048 -0.238 RESID 45 (V): C 177.986 177.986 176.907 1.079 RESID 45 (V): CA 65.203 65.203 64.813 0.390 RESID 45 (V): CB 32.602 32.602 32.058 0.544 RESID 45 (V): H 8.250 8.250 7.584 0.666 RESID 46 (L): N 116.008 116.008 119.162 -3.154 RESID 46 (L): HA 4.507 4.507 4.347 0.160 RESID 46 (L): C 176.657 176.657 176.374 0.283 RESID 46 (L): CA 54.664 54.664 54.416 0.248 RESID 46 (L): CB 42.175 42.175 42.196 -0.021 RESID 46 (L): H 7.896 7.896 7.532 0.364 RESID 47 (N): N 117.881 117.881 114.888 2.993 RESID 47 (N): HA 4.441 4.441 4.367 0.074 RESID 47 (N): C 173.788 173.788 174.201 -0.413 RESID 47 (N): CA 54.804 54.804 54.265 0.539 RESID 47 (N): CB 36.818 36.818 36.530 0.288 RESID 47 (N): H 7.992 7.992 7.845 0.147 RESID 48 (L): N 119.211 119.211 116.826 2.385 RESID 48 (L): HA 4.877 4.877 4.596 0.281 RESID 48 (L): C 176.505 176.505 176.151 0.354 RESID 48 (L): CA 52.832 52.832 52.633 0.199 RESID 48 (L): CB 47.919 47.919 44.242 3.678 RESID 48 (L): H 8.517 8.517 7.979 0.538 RESID 49 (T): N 109.223 109.223 114.322 -5.099 RESID 49 (T): HA 4.648 4.648 4.495 0.153 RESID 49 (T): C 176.663 176.663 175.307 1.356 RESID 49 (T): CA 60.566 60.566 60.757 -0.191 RESID 49 (T): CB 70.824 70.824 70.899 -0.075 RESID 49 (T): H 8.694 8.694 8.243 0.451 RESID 50 (E): N 121.200 121.200 124.227 -3.027 RESID 50 (E): HA 3.653 3.653 4.055 -0.402 RESID 50 (E): C 178.500 178.500 178.681 -0.181 RESID 50 (E): CA 60.987 60.987 60.658 0.329 RESID 50 (E): CB 29.932 29.932 29.375 0.556 RESID 50 (E): H 9.184 9.184 8.884 0.300 RESID 51 (R): N 119.168 119.168 118.770 0.398 RESID 51 (R): HA 4.003 4.003 4.344 -0.341 RESID 51 (R): C 177.979 177.979 178.565 -0.586 RESID 51 (R): CA 59.301 59.301 58.400 0.901 RESID 51 (R): CB 30.073 30.073 29.649 0.424 RESID 51 (R): H 8.220 8.220 8.483 -0.263 RESID 52 (Q): N 117.548 117.548 119.656 -2.108 RESID 52 (Q): HA 4.089 4.089 4.183 -0.094 RESID 52 (Q): C 180.689 180.689 178.097 2.592 RESID 52 (Q): CA 59.863 59.863 59.356 0.507 RESID 52 (Q): CB 30.213 30.213 28.387 1.826 RESID 52 (Q): H 8.029 8.029 8.261 -0.232 RESID 53 (V): N 121.408 121.408 116.618 4.790 RESID 53 (V): HA 3.813 3.813 3.724 0.089 RESID 53 (V): C 176.662 176.662 177.698 -1.036 RESID 53 (V): CA 68.154 68.154 66.468 1.686 RESID 53 (V): CB 32.602 32.602 30.694 1.908 RESID 53 (V): H 8.004 8.004 8.117 -0.113 RESID 54 (K): N 121.266 121.266 119.805 1.461 RESID 54 (K): HA 4.247 4.247 4.226 0.021 RESID 54 (K): C 179.996 179.996 179.115 0.881 RESID 54 (K): CA 60.004 60.004 59.096 0.908 RESID 54 (K): CB 32.602 32.602 31.908 0.694 RESID 54 (K): H 8.527 8.527 7.267 1.260 RESID 55 (I): N 119.453 119.453 120.267 -0.814 RESID 55 (I): HA 3.860 3.860 3.813 0.047 RESID 55 (I): C 177.548 177.548 178.008 -0.460 RESID 55 (I): CA 63.938 63.938 64.879 -0.941 RESID 55 (I): CB 38.223 38.223 37.606 0.617 RESID 55 (I): H 8.748 8.748 7.922 0.826 RESID 56 (W): N 122.220 122.220 122.179 0.041 RESID 56 (W): HA 3.907 3.907 4.238 -0.331 RESID 56 (W): C 180.094 180.094 177.942 2.152 RESID 56 (W): CA 63.938 63.938 61.837 2.101 RESID 56 (W): CB 29.370 29.370 29.610 -0.240 RESID 56 (W): H 8.076 8.076 8.097 -0.021 RESID 57 (F): N 119.464 119.464 119.482 -0.018 RESID 57 (F): HA 3.860 3.860 3.793 0.067 RESID 57 (F): C 177.749 177.749 177.603 0.146 RESID 57 (F): CA 63.938 63.938 61.740 2.198 RESID 57 (F): CB 39.628 39.628 39.375 0.253 RESID 57 (F): H 8.859 8.859 8.181 0.678 RESID 58 (Q): N 118.649 118.649 117.562 1.087 RESID 58 (Q): HA 4.003 4.003 3.855 0.148 RESID 58 (Q): C 178.888 178.888 178.478 0.410 RESID 58 (Q): CA 59.301 59.301 58.870 0.431 RESID 58 (Q): CB 28.667 28.667 28.002 0.665 RESID 58 (Q): H 8.240 8.240 8.209 0.031 RESID 59 (N): N 118.104 118.104 118.463 -0.359 RESID 59 (N): HA 4.317 4.317 4.301 0.016 RESID 59 (N): C 177.504 177.504 177.727 -0.223 RESID 59 (N): CA 56.210 56.210 55.967 0.243 RESID 59 (N): CB 37.801 37.801 37.848 -0.047 RESID 59 (N): H 8.320 8.320 7.968 0.352 RESID 60 (R): N 122.957 122.957 117.800 5.157 RESID 60 (R): HA 3.396 3.396 3.871 -0.475 RESID 60 (R): C 179.229 179.229 178.126 1.103 RESID 60 (R): CA 56.631 56.631 57.741 -1.110 RESID 60 (R): CB 28.387 28.387 29.177 -0.790 RESID 60 (R): H 8.113 8.113 7.347 0.766 RESID 61 (R): N 117.860 117.860 118.818 -0.958 RESID 61 (R): HA 4.089 4.089 4.076 0.013 RESID 61 (R): C 178.883 178.883 178.434 0.449 RESID 61 (R): CA 59.863 59.863 57.651 2.212 RESID 61 (R): CB 30.915 30.915 30.272 0.643 RESID 61 (R): H 7.902 7.902 7.542 0.360 RESID 62 (M): N 117.859 117.859 117.562 0.297 RESID 62 (M): HA 4.263 4.263 4.206 0.057 RESID 62 (M): C 177.644 177.644 178.831 -1.187 RESID 62 (M): CA 57.474 57.474 58.700 -1.226 RESID 62 (M): CB 30.494 30.494 32.073 -1.579 RESID 62 (M): H 7.535 7.535 8.185 -0.650 RESID 63 (K): N 118.415 118.415 120.381 -1.966 RESID 63 (K): HA 4.132 4.132 3.987 0.145 RESID 63 (K): C 177.090 177.090 177.952 -0.862 RESID 63 (K): CA 57.615 57.615 58.789 -1.174 RESID 63 (K): CB 33.024 33.024 31.739 1.284 RESID 63 (K): H 7.426 7.426 8.139 -0.713 RESID 64 (M): N 117.987 117.987 116.059 1.928 RESID 64 (M): HA 4.271 4.271 4.342 -0.071 RESID 64 (M): C 176.223 176.223 176.629 -0.406 RESID 64 (M): CA 57.632 57.632 57.244 0.388 RESID 64 (M): H 7.538 7.538 7.418 0.120 RESID 65 (K): N 120.643 120.643 116.998 3.645 RESID 65 (K): HA 4.299 4.299 4.204 0.095 RESID 65 (K): C 175.950 175.950 178.104 -2.154 RESID 65 (K): CA 57.632 57.632 57.027 0.605 RESID 65 (K): CB 33.024 33.024 32.176 0.848 RESID 65 (K): H 7.930 7.930 7.221 0.709 RESID 66 (K): N 122.089 122.089 117.143 4.946 RESID 66 (K): HA 4.271 4.271 4.230 0.041 RESID 66 (K): C 176.302 176.302 176.658 -0.356 RESID 66 (K): CA 57.491 57.491 57.496 -0.005 RESID 66 (K): CB 32.620 32.620 33.262 -0.642 RESID 66 (K): H 8.172 8.172 8.047 0.125 RESID 67 (M): N 119.918 119.918 116.983 2.935 RESID 67 (M): HA 4.765 4.765 4.634 0.131 RESID 67 (M): C 175.047 175.047 174.075 0.972 RESID 67 (M): H 8.056 8.056 7.579 0.477 N HA C CA CB H RESID 3 (W): 2.782 -0.062 -1.181 -1.015 -0.329 -0.689 RESID 4 (I): 10.998 -0.387 -1.249 0.048 0.746 0.236 RESID 5 (H): -0.820 0.055 -0.204 -1.962 0.644 -0.070 RESID 6 (A): 5.585 0.181 1.368 -0.450 0.561 0.124 RESID 7 (R): -0.359 0.035 0.081 0.326 0.735 -0.028 RESID 9 (T): -1.158 0.060 0.298 -0.352 0.521 0.474 RESID 10 (R): -1.306 -0.293 0.581 1.093 1.033 -0.141 RESID 11 (K): 0.071 -0.249 ----- 1.484 -0.714 0.050 RESID 12 (K): 1.472 0.140 0.679 -0.558 0.469 -0.207 RESID 13 (R): 0.281 -0.428 0.021 -0.308 -0.689 -0.129 RESID 14 (C): 2.626 -0.199 ----- -2.060 ----- 0.418 RESID 15 (P): ----- -0.040 -0.498 0.493 0.555 ----- RESID 16 (Y): -1.448 0.325 -0.302 -1.542 1.785 -0.357 RESID 17 (T): -3.077 -0.207 0.440 0.949 0.543 1.247 RESID 18 (K): 2.225 -0.034 -0.016 0.753 -0.031 0.029 RESID 19 (Y): -1.048 0.095 -0.212 -0.823 0.255 0.669 RESID 20 (Q): -1.205 -0.397 -0.390 -0.066 -0.048 -0.657 RESID 21 (T): -1.873 -0.857 -0.957 2.268 -0.079 0.663 RESID 22 (L): -1.687 -0.427 2.046 0.242 0.373 0.491 RESID 23 (E): 0.092 -0.303 0.364 -0.140 1.570 -0.092 RESID 24 (L): 4.624 -0.519 -1.422 0.774 -4.489 0.775 RESID 25 (E): 1.475 0.150 0.220 1.184 -0.376 -0.304 RESID 26 (K): 0.213 -0.378 0.931 2.128 0.284 -0.112 RESID 27 (E): 0.112 0.031 0.469 1.094 -0.662 0.243 RESID 28 (F): 2.042 0.279 -0.483 1.523 0.435 1.477 RESID 29 (L): -3.481 0.236 1.510 0.188 1.079 0.449 RESID 30 (F): -1.021 0.473 -0.157 -1.172 0.684 -0.628 RESID 31 (N): -1.560 0.382 -3.639 -1.385 1.572 0.707 RESID 32 (M): 4.798 -0.550 -2.149 0.254 0.360 0.570 RESID 33 (Y): 2.321 0.060 1.416 -0.012 0.765 0.581 RESID 34 (L): -0.744 -0.229 2.806 0.147 -1.341 0.070 RESID 35 (T): -3.726 -0.335 -0.527 -0.895 -0.078 -0.374 RESID 36 (R): -0.560 -0.341 0.627 0.915 -1.455 0.057 RESID 37 (D): -2.306 0.025 0.239 0.211 -0.457 0.567 RESID 38 (R): 0.742 -0.266 -0.638 -0.530 -0.243 0.363 RESID 39 (R): 0.758 -0.398 -1.844 0.775 0.019 1.021 RESID 40 (Y): -4.166 -0.436 0.516 2.196 -1.302 -0.470 RESID 41 (E): 1.439 0.112 -1.037 -1.593 0.701 -0.406 RESID 42 (V): 4.926 -0.832 -0.174 1.674 1.512 0.438 RESID 43 (A): -3.207 -0.539 -0.339 1.546 -1.171 0.325 RESID 44 (R): -1.529 -0.126 1.812 0.146 -0.642 -0.197 RESID 45 (V): 3.077 -0.238 1.079 0.390 0.544 0.666 RESID 46 (L): -3.154 0.160 0.283 0.248 -0.021 0.364 RESID 47 (N): 2.993 0.074 -0.413 0.539 0.288 0.147 RESID 48 (L): 2.385 0.281 0.354 0.199 3.678 0.538 RESID 49 (T): -5.099 0.153 1.356 -0.191 -0.075 0.451 RESID 50 (E): -3.027 -0.402 -0.181 0.329 0.556 0.300 RESID 51 (R): 0.398 -0.341 -0.586 0.901 0.424 -0.263 RESID 52 (Q): -2.108 -0.094 2.592 0.507 1.826 -0.232 RESID 53 (V): 4.790 0.089 -1.036 1.686 1.908 -0.113 RESID 54 (K): 1.461 0.021 0.881 0.908 0.694 1.260 RESID 55 (I): -0.814 0.047 -0.460 -0.941 0.617 0.826 RESID 56 (W): 0.041 -0.331 2.152 2.101 -0.240 -0.021 RESID 57 (F): -0.018 0.067 0.146 2.198 0.253 0.678 RESID 58 (Q): 1.087 0.148 0.410 0.431 0.665 0.031 RESID 59 (N): -0.359 0.016 -0.223 0.243 -0.047 0.352 RESID 60 (R): 5.157 -0.475 1.103 -1.110 -0.790 0.766 RESID 61 (R): -0.958 0.013 0.449 2.212 0.643 0.360 RESID 62 (M): 0.297 0.057 -1.187 -1.226 -1.579 -0.650 RESID 63 (K): -1.966 0.145 -0.862 -1.174 1.284 -0.713 RESID 64 (M): 1.928 -0.071 -0.406 0.388 ----- 0.120 RESID 65 (K): 3.645 0.095 -2.154 0.605 0.848 0.709 RESID 66 (K): 4.946 0.041 -0.356 -0.005 -0.642 0.125 RESID 67 (M): 2.935 0.131 0.972 ----- ----- 0.477 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 64 Average Difference: -0.614 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 65 Average Difference: 0.108 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 63 Average Difference: 0.019 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 64 Average Difference: -0.299 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 62 Average Difference: -0.206 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 64 Average Difference: -0.208 +/- 0.491 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 118.144 7.526 RESID 2 (N): HA 4.137 4.137 4.824 -0.687 RESID 2 (N): C 170.976 170.976 174.765 -3.789 RESID 2 (N): CA 53.812 53.812 52.441 1.371 RESID 2 (N): CB 38.888 38.888 38.079 0.809 RESID 2 (N): H 7.926 7.926 8.204 -0.278 RESID 3 (W): N 122.562 122.562 124.139 -1.577 RESID 3 (W): HA 4.762 4.762 4.110 0.652 RESID 3 (W): C 176.062 176.062 175.118 0.944 RESID 3 (W): CA 57.970 57.970 58.572 -0.602 RESID 3 (W): CB 29.629 29.629 27.809 1.820 RESID 3 (W): H 7.920 7.920 7.837 0.083 RESID 4 (I): N 122.339 122.339 116.734 5.605 RESID 4 (I): HA 4.171 4.171 3.368 0.803 RESID 4 (I): C 175.825 175.825 175.539 0.286 RESID 4 (I): CA 61.409 61.409 63.065 -1.656 RESID 4 (I): CB 38.645 38.645 35.464 3.181 RESID 4 (I): H 7.893 7.893 8.372 -0.479 RESID 5 (H): N 122.699 122.699 117.334 5.365 RESID 5 (H): HA 4.528 4.528 4.498 0.030 RESID 5 (H): C 175.039 175.039 174.851 0.188 RESID 5 (H): CA 56.069 56.069 55.103 0.966 RESID 5 (H): CB 30.634 30.634 29.753 0.881 RESID 5 (H): H 8.015 8.015 7.867 0.148 RESID 6 (A): N 125.335 125.335 122.919 2.416 RESID 6 (A): HA 4.268 4.268 4.270 -0.002 RESID 6 (A): C 177.735 177.735 177.690 0.045 RESID 6 (A): CA 52.697 52.697 52.619 0.078 RESID 6 (A): CB 19.253 19.253 17.808 1.444 RESID 6 (A): H 8.183 8.183 7.800 0.383 RESID 7 (R): N 120.137 120.137 123.470 -3.333 RESID 7 (R): HA 4.291 4.291 4.380 -0.089 RESID 7 (R): C 176.556 176.556 175.752 0.804 RESID 7 (R): CA 56.226 56.226 56.259 -0.033 RESID 7 (R): CB 30.933 30.933 31.054 -0.121 RESID 7 (R): H 8.399 8.399 8.068 0.331 RESID 9 (T): N 115.696 115.696 117.991 -2.295 RESID 9 (T): HA 4.311 4.311 4.463 -0.152 RESID 9 (T): C 174.493 174.493 173.833 0.660 RESID 9 (T): CA 61.970 61.970 60.587 1.383 RESID 9 (T): CB 69.840 69.840 70.109 -0.269 RESID 9 (T): H 8.081 8.081 8.167 -0.086 RESID 10 (R): N 123.599 123.599 123.587 0.012 RESID 10 (R): HA 4.313 4.313 4.263 0.050 RESID 10 (R): C 176.173 176.173 176.349 -0.176 RESID 10 (R): CA 56.227 56.227 56.437 -0.210 RESID 10 (R): CB 30.933 30.933 29.901 1.032 RESID 10 (R): H 8.275 8.275 8.607 -0.332 RESID 11 (K): N 123.132 123.132 123.642 -0.510 RESID 11 (K): HA 4.298 4.298 4.260 0.038 RESID 11 (K): CA 56.648 56.648 56.498 0.150 RESID 11 (K): CB 33.181 33.181 32.482 0.699 RESID 11 (K): H 8.334 8.334 8.386 -0.052 RESID 12 (K): N 123.229 123.229 120.311 2.918 RESID 12 (K): HA 4.254 4.254 4.216 0.038 RESID 12 (K): C 176.124 176.124 176.908 -0.784 RESID 12 (K): CA 56.631 56.631 56.367 0.264 RESID 12 (K): CB 33.164 33.164 32.840 0.324 RESID 12 (K): H 8.357 8.357 7.532 0.825 RESID 13 (R): N 123.166 123.166 122.142 1.024 RESID 13 (R): HA 4.317 4.317 4.299 0.018 RESID 13 (R): C 175.831 175.831 175.931 -0.100 RESID 13 (R): CA 56.210 56.210 55.736 0.474 RESID 13 (R): CB 30.073 30.073 28.750 1.323 RESID 13 (R): H 8.439 8.439 8.743 -0.304 RESID 14 (C): N 123.412 123.412 120.981 2.431 RESID 14 (C): HA 4.614 4.614 4.340 0.274 RESID 14 (C): CA 56.771 56.771 58.280 -1.509 RESID 14 (C): H 8.542 8.542 8.978 -0.436 RESID 15 (P): HA 4.333 4.333 4.239 0.094 RESID 15 (P): C 175.713 175.713 175.762 -0.049 RESID 15 (P): CA 63.798 63.798 63.842 -0.044 RESID 15 (P): CB 32.040 32.040 32.119 -0.079 RESID 16 (Y): N 116.961 116.961 117.315 -0.354 RESID 16 (Y): HA 4.925 4.925 4.676 0.249 RESID 16 (Y): C 176.803 176.803 175.079 1.724 RESID 16 (Y): CA 56.583 56.583 56.859 -0.276 RESID 16 (Y): CB 40.045 40.045 38.218 1.827 RESID 16 (Y): H 7.539 7.539 7.549 -0.010 RESID 17 (T): N 115.107 115.107 117.336 -2.229 RESID 17 (T): HA 4.469 4.469 4.508 -0.039 RESID 17 (T): C 175.593 175.593 175.965 -0.372 RESID 17 (T): CA 60.987 60.987 59.963 1.024 RESID 17 (T): CB 71.240 71.240 71.070 0.170 RESID 17 (T): H 9.305 9.305 8.121 1.184 RESID 18 (K): N 123.297 123.297 121.967 1.330 RESID 18 (K): HA 4.091 4.091 4.067 0.024 RESID 18 (K): C 178.363 178.363 178.335 0.028 RESID 18 (K): CA 60.004 60.004 59.310 0.694 RESID 18 (K): CB 32.040 32.040 31.973 0.067 RESID 18 (K): H 8.990 8.990 8.865 0.125 RESID 19 (Y): N 118.372 118.372 121.323 -2.951 RESID 19 (Y): HA 4.171 4.171 4.137 0.034 RESID 19 (Y): C 176.959 176.959 177.554 -0.595 RESID 19 (Y): CA 61.409 61.409 61.986 -0.577 RESID 19 (Y): CB 38.802 38.802 38.603 0.199 RESID 19 (Y): H 8.334 8.334 7.694 0.640 RESID 20 (Q): N 116.238 116.238 116.969 -0.731 RESID 20 (Q): HA 3.536 3.536 3.957 -0.421 RESID 20 (Q): C 177.491 177.491 178.384 -0.893 RESID 20 (Q): CA 59.301 59.301 59.353 -0.052 RESID 20 (Q): CB 28.105 28.105 28.177 -0.072 RESID 20 (Q): H 7.771 7.771 8.049 -0.278 RESID 21 (T): N 112.943 112.943 114.804 -1.861 RESID 21 (T): HA 3.401 3.401 4.115 -0.714 RESID 21 (T): C 175.530 175.530 176.574 -1.044 RESID 21 (T): CA 67.451 67.451 65.574 1.877 RESID 21 (T): CB 68.856 68.856 68.898 -0.042 RESID 21 (T): H 8.468 8.468 7.944 0.524 RESID 22 (L): N 121.513 121.513 121.013 0.500 RESID 22 (L): HA 3.979 3.979 4.585 -0.606 RESID 22 (L): C 180.452 180.452 178.126 2.326 RESID 22 (L): CA 58.036 58.036 57.785 0.251 RESID 22 (L): CB 41.877 41.877 41.510 0.367 RESID 22 (L): H 8.054 8.054 7.465 0.589 RESID 23 (E): N 118.464 118.464 118.389 0.075 RESID 23 (E): HA 3.836 3.836 4.139 -0.303 RESID 23 (E): C 179.824 179.824 179.160 0.664 RESID 23 (E): CA 58.598 58.598 58.403 0.195 RESID 23 (E): CB 30.932 30.932 29.339 1.593 RESID 23 (E): H 7.732 7.732 7.686 0.046 RESID 24 (L): N 124.210 124.210 119.451 4.759 RESID 24 (L): HA 3.512 3.512 4.093 -0.581 RESID 24 (L): C 177.592 177.592 178.840 -1.248 RESID 24 (L): CA 58.458 58.458 57.452 1.006 RESID 24 (L): CB 37.520 37.520 41.943 -4.423 RESID 24 (L): H 8.335 8.335 7.510 0.825 RESID 25 (E): N 119.137 119.137 117.934 1.203 RESID 25 (E): HA 4.247 4.247 4.126 0.121 RESID 25 (E): C 179.021 179.021 178.010 1.011 RESID 25 (E): CA 60.003 60.003 58.754 1.249 RESID 25 (E): CB 28.668 28.668 29.171 -0.503 RESID 25 (E): H 7.912 7.912 8.014 -0.102 RESID 26 (K): N 118.579 118.579 117.732 0.847 RESID 26 (K): HA 3.917 3.917 4.320 -0.403 RESID 26 (K): C 179.351 179.351 178.743 0.608 RESID 26 (K): CA 60.003 60.003 57.586 2.417 RESID 26 (K): CB 32.602 32.602 32.485 0.117 RESID 26 (K): H 7.537 7.537 7.616 -0.079 RESID 27 (E): N 120.048 120.048 120.292 -0.244 RESID 27 (E): HA 4.145 4.145 4.166 -0.021 RESID 27 (E): C 178.189 178.189 178.033 0.156 RESID 27 (E): CA 59.020 59.020 58.231 0.789 RESID 27 (E): CB 28.527 28.527 29.317 -0.790 RESID 27 (E): H 7.849 7.849 7.588 0.261 RESID 28 (F): N 122.074 122.074 119.994 2.080 RESID 28 (F): HA 4.358 4.358 4.039 0.319 RESID 28 (F): C 176.148 176.148 176.381 -0.233 RESID 28 (F): CA 61.830 61.830 60.349 1.481 RESID 28 (F): CB 39.347 39.347 38.913 0.435 RESID 28 (F): H 8.893 8.893 7.470 1.423 RESID 29 (L): N 115.649 115.649 119.800 -4.151 RESID 29 (L): HA 3.963 3.963 3.841 0.122 RESID 29 (L): C 179.362 179.362 178.160 1.202 RESID 29 (L): CA 56.350 56.350 56.925 -0.576 RESID 29 (L): CB 41.756 41.756 41.078 0.678 RESID 29 (L): H 7.919 7.919 7.548 0.371 RESID 30 (F): N 119.314 119.314 119.481 -0.167 RESID 30 (F): HA 4.445 4.445 3.941 0.504 RESID 30 (F): C 176.451 176.451 176.971 -0.520 RESID 30 (F): CA 59.582 59.582 60.644 -1.062 RESID 30 (F): CB 39.628 39.628 38.797 0.831 RESID 30 (F): H 7.584 7.584 8.190 -0.606 RESID 31 (N): N 116.457 116.457 117.900 -1.443 RESID 31 (N): HA 4.592 4.592 4.186 0.406 RESID 31 (N): C 173.302 173.302 176.441 -3.139 RESID 31 (N): CA 53.961 53.961 55.512 -1.551 RESID 31 (N): CB 39.347 39.347 38.539 0.808 RESID 31 (N): H 8.375 8.375 7.851 0.524 RESID 32 (M): N 121.247 121.247 115.810 5.437 RESID 32 (M): HA 3.761 3.761 4.372 -0.611 RESID 32 (M): C 174.112 174.112 176.179 -2.067 RESID 32 (M): CA 57.474 57.474 56.539 0.935 RESID 32 (M): CB 33.586 33.586 33.865 -0.279 RESID 32 (M): H 8.185 8.185 7.563 0.622 RESID 33 (Y): N 115.333 115.333 116.089 -0.756 RESID 33 (Y): HA 4.677 4.677 4.442 0.235 RESID 33 (Y): C 175.017 175.017 174.160 0.857 RESID 33 (Y): CA 57.193 57.193 58.305 -1.112 RESID 33 (Y): CB 40.190 40.190 40.907 -0.718 RESID 33 (Y): H 7.758 7.758 7.732 0.026 RESID 34 (L): N 122.393 122.393 124.394 -2.001 RESID 34 (L): HA 4.592 4.592 4.870 -0.278 RESID 34 (L): C 178.373 178.373 175.263 3.110 RESID 34 (L): CA 53.961 53.961 53.725 0.236 RESID 34 (L): CB 43.844 43.844 45.791 -1.947 RESID 34 (L): H 8.293 8.293 8.157 0.136 RESID 35 (T): N 113.078 113.078 115.961 -2.883 RESID 35 (T): HA 4.445 4.445 4.803 -0.358 RESID 35 (T): C 175.115 175.115 175.419 -0.304 RESID 35 (T): CA 59.582 59.582 59.763 -0.181 RESID 35 (T): CB 70.823 70.823 70.510 0.313 RESID 35 (T): H 7.729 7.729 8.265 -0.536 RESID 36 (R): N 122.118 122.118 125.687 -3.569 RESID 36 (R): HA 3.829 3.829 4.054 -0.225 RESID 36 (R): C 178.596 178.596 177.733 0.863 RESID 36 (R): CA 60.144 60.144 59.392 0.752 RESID 36 (R): CB 29.089 29.089 30.373 -1.284 RESID 36 (R): H 8.951 8.951 9.002 -0.051 RESID 37 (D): N 116.410 116.410 118.757 -2.347 RESID 37 (D): HA 4.426 4.426 4.442 -0.016 RESID 37 (D): C 178.603 178.603 178.707 -0.104 RESID 37 (D): CA 57.755 57.755 57.740 0.014 RESID 37 (D): CB 40.190 40.190 40.356 -0.166 RESID 37 (D): H 8.454 8.454 7.931 0.523 RESID 38 (R): N 121.073 121.073 119.999 1.074 RESID 38 (R): HA 4.217 4.217 4.484 -0.267 RESID 38 (R): C 177.751 177.751 178.694 -0.943 RESID 38 (R): CA 57.614 57.614 58.201 -0.587 RESID 38 (R): CB 29.932 29.932 30.238 -0.306 RESID 38 (R): H 7.795 7.795 7.893 -0.098 RESID 39 (R): N 119.603 119.603 118.850 0.753 RESID 39 (R): HA 3.674 3.674 4.128 -0.454 RESID 39 (R): C 177.405 177.405 179.201 -1.796 RESID 39 (R): CA 60.285 60.285 58.813 1.472 RESID 39 (R): CB 30.073 30.073 29.698 0.374 RESID 39 (R): H 8.650 8.650 7.676 0.974 RESID 40 (Y): N 116.995 116.995 120.997 -4.002 RESID 40 (Y): HA 4.071 4.071 4.187 -0.116 RESID 40 (Y): C 177.632 177.632 177.010 0.622 RESID 40 (Y): CA 62.392 62.392 60.956 1.436 RESID 40 (Y): CB 37.801 37.801 38.659 -0.858 RESID 40 (Y): H 7.893 7.893 7.921 -0.028 RESID 41 (E): N 120.324 120.324 118.787 1.537 RESID 41 (E): HA 4.139 4.139 4.025 0.114 RESID 41 (E): C 178.263 178.263 179.310 -1.047 RESID 41 (E): CA 58.036 58.036 59.574 -1.538 RESID 41 (E): CB 30.073 30.073 29.392 0.680 RESID 41 (E): H 7.687 7.687 7.984 -0.297 RESID 42 (V): N 120.030 120.030 115.189 4.841 RESID 42 (V): HA 3.521 3.521 4.228 -0.707 RESID 42 (V): C 177.248 177.248 177.442 -0.194 RESID 42 (V): CA 66.186 66.186 64.751 1.435 RESID 42 (V): CB 32.602 32.602 31.072 1.530 RESID 42 (V): H 8.675 8.675 8.195 0.480 RESID 43 (A): N 119.887 119.887 122.769 -2.882 RESID 43 (A): HA 3.568 3.568 4.156 -0.588 RESID 43 (A): C 179.037 179.037 179.368 -0.331 RESID 43 (A): CA 56.069 56.069 54.442 1.627 RESID 43 (A): CB 17.426 17.426 18.710 -1.284 RESID 43 (A): H 8.026 8.026 7.537 0.489 RESID 44 (R): N 116.238 116.238 117.552 -1.314 RESID 44 (R): HA 4.001 4.001 4.183 -0.182 RESID 44 (R): C 180.290 180.290 178.354 1.936 RESID 44 (R): CA 59.301 59.301 59.058 0.243 RESID 44 (R): CB 30.073 30.073 30.720 -0.647 RESID 44 (R): H 7.771 7.771 7.950 -0.179 RESID 45 (V): N 118.391 118.391 115.488 2.903 RESID 45 (V): HA 3.810 3.810 4.163 -0.353 RESID 45 (V): C 177.986 177.986 176.964 1.022 RESID 45 (V): CA 65.203 65.203 64.955 0.248 RESID 45 (V): CB 32.602 32.602 32.154 0.448 RESID 45 (V): H 8.250 8.250 7.602 0.648 RESID 46 (L): N 116.008 116.008 118.486 -2.478 RESID 46 (L): HA 4.507 4.507 4.424 0.083 RESID 46 (L): C 176.657 176.657 176.620 0.037 RESID 46 (L): CA 54.664 54.664 54.835 -0.171 RESID 46 (L): CB 42.175 42.175 42.026 0.149 RESID 46 (L): H 7.896 7.896 7.554 0.342 RESID 47 (N): N 117.881 117.881 113.716 4.165 RESID 47 (N): HA 4.441 4.441 4.375 0.066 RESID 47 (N): C 173.788 173.788 174.465 -0.677 RESID 47 (N): CA 54.804 54.804 54.016 0.788 RESID 47 (N): CB 36.818 36.818 36.904 -0.086 RESID 47 (N): H 7.992 7.992 7.737 0.255 RESID 48 (L): N 119.211 119.211 116.964 2.247 RESID 48 (L): HA 4.877 4.877 4.658 0.219 RESID 48 (L): C 176.505 176.505 175.821 0.684 RESID 48 (L): CA 52.832 52.832 52.613 0.219 RESID 48 (L): CB 47.919 47.919 44.230 3.689 RESID 48 (L): H 8.517 8.517 7.765 0.752 RESID 49 (T): N 109.223 109.223 114.135 -4.912 RESID 49 (T): HA 4.648 4.648 4.408 0.240 RESID 49 (T): C 176.663 176.663 174.825 1.838 RESID 49 (T): CA 60.566 60.566 61.141 -0.575 RESID 49 (T): CB 70.824 70.824 70.707 0.117 RESID 49 (T): H 8.694 8.694 7.938 0.756 RESID 50 (E): N 121.200 121.200 121.984 -0.784 RESID 50 (E): HA 3.653 3.653 4.231 -0.578 RESID 50 (E): C 178.500 178.500 178.805 -0.305 RESID 50 (E): CA 60.987 60.987 59.679 1.308 RESID 50 (E): CB 29.932 29.932 29.517 0.415 RESID 50 (E): H 9.184 9.184 8.751 0.433 RESID 51 (R): N 119.168 119.168 119.078 0.090 RESID 51 (R): HA 4.003 4.003 4.266 -0.263 RESID 51 (R): C 177.979 177.979 178.585 -0.606 RESID 51 (R): CA 59.301 59.301 58.838 0.463 RESID 51 (R): CB 30.073 30.073 30.239 -0.166 RESID 51 (R): H 8.220 8.220 8.205 0.015 RESID 52 (Q): N 117.548 117.548 119.635 -2.087 RESID 52 (Q): HA 4.089 4.089 4.216 -0.127 RESID 52 (Q): C 180.689 180.689 178.098 2.591 RESID 52 (Q): CA 59.863 59.863 58.933 0.930 RESID 52 (Q): CB 30.213 30.213 27.534 2.679 RESID 52 (Q): H 8.029 8.029 8.574 -0.545 RESID 53 (V): N 121.408 121.408 118.709 2.699 RESID 53 (V): HA 3.813 3.813 3.892 -0.079 RESID 53 (V): C 176.662 176.662 176.951 -0.289 RESID 53 (V): CA 68.154 68.154 65.933 2.221 RESID 53 (V): CB 32.602 32.602 31.527 1.075 RESID 53 (V): H 8.004 8.004 7.614 0.390 RESID 54 (K): N 121.266 121.266 118.649 2.617 RESID 54 (K): HA 4.247 4.247 4.129 0.118 RESID 54 (K): C 179.996 179.996 178.979 1.017 RESID 54 (K): CA 60.004 60.004 58.786 1.218 RESID 54 (K): CB 32.602 32.602 31.934 0.668 RESID 54 (K): H 8.527 8.527 7.379 1.148 RESID 55 (I): N 119.453 119.453 121.641 -2.188 RESID 55 (I): HA 3.860 3.860 3.856 0.004 RESID 55 (I): C 177.548 177.548 177.605 -0.057 RESID 55 (I): CA 63.938 63.938 65.058 -1.120 RESID 55 (I): CB 38.223 38.223 38.353 -0.130 RESID 55 (I): H 8.748 8.748 8.323 0.425 RESID 56 (W): N 122.220 122.220 121.378 0.842 RESID 56 (W): HA 3.907 3.907 4.184 -0.277 RESID 56 (W): C 180.094 180.094 178.086 2.008 RESID 56 (W): CA 63.938 63.938 60.730 3.208 RESID 56 (W): CB 29.370 29.370 29.808 -0.438 RESID 56 (W): H 8.076 8.076 8.038 0.038 RESID 57 (F): N 119.464 119.464 119.289 0.175 RESID 57 (F): HA 3.860 3.860 3.969 -0.109 RESID 57 (F): C 177.749 177.749 177.272 0.477 RESID 57 (F): CA 63.938 63.938 61.780 2.158 RESID 57 (F): CB 39.628 39.628 39.154 0.474 RESID 57 (F): H 8.859 8.859 7.780 1.079 RESID 58 (Q): N 118.649 118.649 119.222 -0.573 RESID 58 (Q): HA 4.003 4.003 3.818 0.185 RESID 58 (Q): C 178.888 178.888 178.206 0.682 RESID 58 (Q): CA 59.301 59.301 59.294 0.007 RESID 58 (Q): CB 28.667 28.667 28.515 0.152 RESID 58 (Q): H 8.240 8.240 7.745 0.495 RESID 59 (N): N 118.104 118.104 117.997 0.107 RESID 59 (N): HA 4.317 4.317 4.239 0.078 RESID 59 (N): C 177.504 177.504 177.591 -0.087 RESID 59 (N): CA 56.210 56.210 56.425 -0.214 RESID 59 (N): CB 37.801 37.801 38.021 -0.220 RESID 59 (N): H 8.320 8.320 7.852 0.468 RESID 60 (R): N 122.957 122.957 118.000 4.957 RESID 60 (R): HA 3.396 3.396 3.818 -0.422 RESID 60 (R): C 179.229 179.229 178.320 0.909 RESID 60 (R): CA 56.631 56.631 58.609 -1.978 RESID 60 (R): CB 28.387 28.387 29.835 -1.448 RESID 60 (R): H 8.113 8.113 7.406 0.707 RESID 61 (R): N 117.860 117.860 119.563 -1.703 RESID 61 (R): HA 4.089 4.089 4.045 0.044 RESID 61 (R): C 178.883 178.883 178.157 0.726 RESID 61 (R): CA 59.863 59.863 57.771 2.092 RESID 61 (R): CB 30.915 30.915 29.764 1.151 RESID 61 (R): H 7.902 7.902 7.421 0.481 RESID 62 (M): N 117.859 117.859 118.446 -0.587 RESID 62 (M): HA 4.263 4.263 4.005 0.258 RESID 62 (M): C 177.644 177.644 178.753 -1.109 RESID 62 (M): CA 57.474 57.474 59.066 -1.592 RESID 62 (M): CB 30.494 30.494 32.307 -1.813 RESID 62 (M): H 7.535 7.535 8.043 -0.508 RESID 63 (K): N 118.415 118.415 119.240 -0.825 RESID 63 (K): HA 4.132 4.132 4.005 0.127 RESID 63 (K): C 177.090 177.090 178.821 -1.731 RESID 63 (K): CA 57.615 57.615 58.839 -1.224 RESID 63 (K): CB 33.024 33.024 31.765 1.259 RESID 63 (K): H 7.426 7.426 7.774 -0.348 RESID 64 (M): N 117.987 117.987 116.868 1.119 RESID 64 (M): HA 4.271 4.271 4.369 -0.098 RESID 64 (M): C 176.223 176.223 177.229 -1.006 RESID 64 (M): CA 57.632 57.632 57.760 -0.128 RESID 64 (M): H 7.538 7.538 7.300 0.238 RESID 65 (K): N 120.643 120.643 117.798 2.845 RESID 65 (K): HA 4.299 4.299 4.299 -0.000 RESID 65 (K): C 175.950 175.950 176.596 -0.646 RESID 65 (K): CA 57.632 57.632 56.318 1.314 RESID 65 (K): CB 33.024 33.024 31.383 1.641 RESID 65 (K): H 7.930 7.930 7.677 0.253 RESID 66 (K): N 122.089 122.089 120.072 2.017 RESID 66 (K): HA 4.271 4.271 4.162 0.109 RESID 66 (K): C 176.302 176.302 176.084 0.218 RESID 66 (K): CA 57.491 57.491 56.678 0.813 RESID 66 (K): CB 32.620 32.620 32.996 -0.376 RESID 66 (K): H 8.172 8.172 7.290 0.882 RESID 67 (M): N 119.918 119.918 118.059 1.859 RESID 67 (M): HA 4.765 4.765 4.045 0.720 RESID 67 (M): C 175.047 175.047 175.834 -0.787 RESID 67 (M): H 8.056 8.056 7.873 0.183 N HA C CA CB H RESID 3 (W): -1.577 0.652 0.944 -0.602 1.820 0.083 RESID 4 (I): 5.605 0.803 0.286 -1.656 3.181 -0.479 RESID 5 (H): 5.365 0.030 0.188 0.966 0.881 0.148 RESID 6 (A): 2.416 -0.002 0.045 0.078 1.444 0.383 RESID 7 (R): -3.333 -0.089 0.804 -0.033 -0.121 0.331 RESID 9 (T): -2.295 -0.152 0.660 1.383 -0.269 -0.086 RESID 10 (R): 0.012 0.050 -0.176 -0.210 1.032 -0.332 RESID 11 (K): -0.510 0.038 ----- 0.150 0.699 -0.052 RESID 12 (K): 2.918 0.038 -0.784 0.264 0.324 0.825 RESID 13 (R): 1.024 0.018 -0.100 0.474 1.323 -0.304 RESID 14 (C): 2.431 0.274 ----- -1.509 ----- -0.436 RESID 15 (P): ----- 0.094 -0.049 -0.044 -0.079 ----- RESID 16 (Y): -0.354 0.249 1.724 -0.276 1.827 -0.010 RESID 17 (T): -2.229 -0.039 -0.372 1.024 0.170 1.184 RESID 18 (K): 1.330 0.024 0.028 0.694 0.067 0.125 RESID 19 (Y): -2.951 0.034 -0.595 -0.577 0.199 0.640 RESID 20 (Q): -0.731 -0.421 -0.893 -0.052 -0.072 -0.278 RESID 21 (T): -1.861 -0.714 -1.044 1.877 -0.042 0.524 RESID 22 (L): 0.500 -0.606 2.326 0.251 0.367 0.589 RESID 23 (E): 0.075 -0.303 0.664 0.195 1.593 0.046 RESID 24 (L): 4.759 -0.581 -1.248 1.006 -4.423 0.825 RESID 25 (E): 1.203 0.121 1.011 1.249 -0.503 -0.102 RESID 26 (K): 0.847 -0.403 0.608 2.417 0.117 -0.079 RESID 27 (E): -0.244 -0.021 0.156 0.789 -0.790 0.261 RESID 28 (F): 2.080 0.319 -0.233 1.481 0.435 1.423 RESID 29 (L): -4.151 0.122 1.202 -0.576 0.678 0.371 RESID 30 (F): -0.167 0.504 -0.520 -1.062 0.831 -0.606 RESID 31 (N): -1.443 0.406 -3.139 -1.551 0.808 0.524 RESID 32 (M): 5.437 -0.611 -2.067 0.935 -0.279 0.622 RESID 33 (Y): -0.756 0.235 0.857 -1.112 -0.718 0.026 RESID 34 (L): -2.001 -0.278 3.110 0.236 -1.947 0.136 RESID 35 (T): -2.883 -0.358 -0.304 -0.181 0.313 -0.536 RESID 36 (R): -3.569 -0.225 0.863 0.752 -1.284 -0.051 RESID 37 (D): -2.347 -0.016 -0.104 0.014 -0.166 0.523 RESID 38 (R): 1.074 -0.267 -0.943 -0.587 -0.306 -0.098 RESID 39 (R): 0.753 -0.454 -1.796 1.472 0.374 0.974 RESID 40 (Y): -4.002 -0.116 0.622 1.436 -0.858 -0.028 RESID 41 (E): 1.537 0.114 -1.047 -1.538 0.680 -0.297 RESID 42 (V): 4.841 -0.707 -0.194 1.435 1.530 0.480 RESID 43 (A): -2.882 -0.588 -0.331 1.627 -1.284 0.489 RESID 44 (R): -1.314 -0.182 1.936 0.243 -0.647 -0.179 RESID 45 (V): 2.903 -0.353 1.022 0.248 0.448 0.648 RESID 46 (L): -2.478 0.083 0.037 -0.171 0.149 0.342 RESID 47 (N): 4.165 0.066 -0.677 0.788 -0.086 0.255 RESID 48 (L): 2.247 0.219 0.684 0.219 3.689 0.752 RESID 49 (T): -4.912 0.240 1.838 -0.575 0.117 0.756 RESID 50 (E): -0.784 -0.578 -0.305 1.308 0.415 0.433 RESID 51 (R): 0.090 -0.263 -0.606 0.463 -0.166 0.015 RESID 52 (Q): -2.087 -0.127 2.591 0.930 2.679 -0.545 RESID 53 (V): 2.699 -0.079 -0.289 2.221 1.075 0.390 RESID 54 (K): 2.617 0.118 1.017 1.218 0.668 1.148 RESID 55 (I): -2.188 0.004 -0.057 -1.120 -0.130 0.425 RESID 56 (W): 0.842 -0.277 2.008 3.208 -0.438 0.038 RESID 57 (F): 0.175 -0.109 0.477 2.158 0.474 1.079 RESID 58 (Q): -0.573 0.185 0.682 0.007 0.152 0.495 RESID 59 (N): 0.107 0.078 -0.087 -0.214 -0.220 0.468 RESID 60 (R): 4.957 -0.422 0.909 -1.978 -1.448 0.707 RESID 61 (R): -1.703 0.044 0.726 2.092 1.151 0.481 RESID 62 (M): -0.587 0.258 -1.109 -1.592 -1.813 -0.508 RESID 63 (K): -0.825 0.127 -1.731 -1.224 1.259 -0.348 RESID 64 (M): 1.119 -0.098 -1.006 -0.128 ----- 0.238 RESID 65 (K): 2.845 -0.000 -0.646 1.314 1.641 0.253 RESID 66 (K): 2.017 0.109 0.218 0.813 -0.376 0.882 RESID 67 (M): 1.859 0.720 -0.787 ----- ----- 0.183 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 64 Average Difference: -0.354 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 65 Average Difference: 0.058 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 63 Average Difference: -0.051 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 64 Average Difference: -0.348 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 62 Average Difference: -0.273 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 64 Average Difference: -0.248 +/- 0.470 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 118.461 7.209 RESID 2 (N): HA 4.137 4.137 4.925 -0.788 RESID 2 (N): C 170.976 170.976 175.025 -4.049 RESID 2 (N): CA 53.812 53.812 52.884 0.928 RESID 2 (N): CB 38.888 38.888 39.035 -0.147 RESID 2 (N): H 7.926 7.926 8.764 -0.838 RESID 3 (W): N 122.562 122.562 126.518 -3.956 RESID 3 (W): HA 4.762 4.762 4.146 0.616 RESID 3 (W): C 176.062 176.062 175.422 0.640 RESID 3 (W): CA 57.970 57.970 61.058 -3.088 RESID 3 (W): CB 29.629 29.629 27.454 2.175 RESID 3 (W): H 7.920 7.920 8.496 -0.576 RESID 4 (I): N 122.339 122.339 114.506 7.833 RESID 4 (I): HA 4.171 4.171 3.681 0.490 RESID 4 (I): C 175.825 175.825 176.624 -0.799 RESID 4 (I): CA 61.409 61.409 62.471 -1.062 RESID 4 (I): CB 38.645 38.645 37.154 1.491 RESID 4 (I): H 7.893 7.893 7.922 -0.029 RESID 5 (H): N 122.699 122.699 120.118 2.581 RESID 5 (H): HA 4.528 4.528 4.250 0.278 RESID 5 (H): C 175.039 175.039 175.011 0.028 RESID 5 (H): CA 56.069 56.069 57.580 -1.511 RESID 5 (H): CB 30.634 30.634 30.765 -0.131 RESID 5 (H): H 8.015 8.015 7.545 0.470 RESID 6 (A): N 125.335 125.335 118.005 7.330 RESID 6 (A): HA 4.268 4.268 3.982 0.286 RESID 6 (A): C 177.735 177.735 176.951 0.784 RESID 6 (A): CA 52.697 52.697 52.798 -0.101 RESID 6 (A): CB 19.253 19.253 18.392 0.861 RESID 6 (A): H 8.183 8.183 8.491 -0.308 RESID 7 (R): N 120.137 120.137 122.687 -2.550 RESID 7 (R): HA 4.291 4.291 4.179 0.112 RESID 7 (R): C 176.556 176.556 176.368 0.188 RESID 7 (R): CA 56.226 56.226 55.399 0.827 RESID 7 (R): CB 30.933 30.933 30.644 0.289 RESID 7 (R): H 8.399 8.399 8.393 0.006 RESID 9 (T): N 115.696 115.696 116.281 -0.585 RESID 9 (T): HA 4.311 4.311 4.442 -0.131 RESID 9 (T): C 174.493 174.493 173.898 0.595 RESID 9 (T): CA 61.970 61.970 62.017 -0.047 RESID 9 (T): CB 69.840 69.840 68.890 0.950 RESID 9 (T): H 8.081 8.081 8.300 -0.219 RESID 10 (R): N 123.599 123.599 122.187 1.412 RESID 10 (R): HA 4.313 4.313 3.990 0.323 RESID 10 (R): C 176.173 176.173 174.973 1.200 RESID 10 (R): CA 56.227 56.227 56.894 -0.667 RESID 10 (R): CB 30.933 30.933 30.280 0.653 RESID 10 (R): H 8.275 8.275 8.479 -0.204 RESID 11 (K): N 123.132 123.132 122.665 0.467 RESID 11 (K): HA 4.298 4.298 4.521 -0.223 RESID 11 (K): CA 56.648 56.648 56.020 0.628 RESID 11 (K): CB 33.181 33.181 32.980 0.202 RESID 11 (K): H 8.334 8.334 8.347 -0.013 RESID 12 (K): N 123.229 123.229 125.071 -1.842 RESID 12 (K): HA 4.254 4.254 4.741 -0.487 RESID 12 (K): C 176.124 176.124 176.606 -0.482 RESID 12 (K): CA 56.631 56.631 55.766 0.865 RESID 12 (K): CB 33.164 33.164 34.005 -0.841 RESID 12 (K): H 8.357 8.357 8.681 -0.324 RESID 13 (R): N 123.166 123.166 120.804 2.362 RESID 13 (R): HA 4.317 4.317 4.516 -0.199 RESID 13 (R): C 175.831 175.831 176.236 -0.405 RESID 13 (R): CA 56.210 56.210 57.493 -1.283 RESID 13 (R): CB 30.073 30.073 30.641 -0.568 RESID 13 (R): H 8.439 8.439 8.801 -0.362 RESID 14 (C): N 123.412 123.412 118.425 4.987 RESID 14 (C): HA 4.614 4.614 4.944 -0.330 RESID 14 (C): CA 56.771 56.771 56.675 0.096 RESID 14 (C): H 8.542 8.542 8.175 0.367 RESID 15 (P): HA 4.333 4.333 4.386 -0.053 RESID 15 (P): C 175.713 175.713 175.944 -0.231 RESID 15 (P): CA 63.798 63.798 63.356 0.442 RESID 15 (P): CB 32.040 32.040 31.796 0.244 RESID 16 (Y): N 116.961 116.961 119.295 -2.334 RESID 16 (Y): HA 4.925 4.925 4.606 0.319 RESID 16 (Y): C 176.803 176.803 176.576 0.227 RESID 16 (Y): CA 56.583 56.583 59.076 -2.493 RESID 16 (Y): CB 40.045 40.045 37.973 2.072 RESID 16 (Y): H 7.539 7.539 7.888 -0.349 RESID 17 (T): N 115.107 115.107 118.726 -3.619 RESID 17 (T): HA 4.469 4.469 4.666 -0.197 RESID 17 (T): C 175.593 175.593 175.653 -0.060 RESID 17 (T): CA 60.987 60.987 60.325 0.662 RESID 17 (T): CB 71.240 71.240 70.866 0.374 RESID 17 (T): H 9.305 9.305 8.167 1.138 RESID 18 (K): N 123.297 123.297 122.066 1.231 RESID 18 (K): HA 4.091 4.091 4.061 0.030 RESID 18 (K): C 178.363 178.363 178.451 -0.088 RESID 18 (K): CA 60.004 60.004 59.304 0.700 RESID 18 (K): CB 32.040 32.040 31.898 0.143 RESID 18 (K): H 8.990 8.990 8.886 0.104 RESID 19 (Y): N 118.372 118.372 120.798 -2.426 RESID 19 (Y): HA 4.171 4.171 4.101 0.070 RESID 19 (Y): C 176.959 176.959 177.204 -0.245 RESID 19 (Y): CA 61.409 61.409 61.965 -0.556 RESID 19 (Y): CB 38.802 38.802 38.836 -0.034 RESID 19 (Y): H 8.334 8.334 7.676 0.658 RESID 20 (Q): N 116.238 116.238 117.547 -1.309 RESID 20 (Q): HA 3.536 3.536 3.940 -0.404 RESID 20 (Q): C 177.491 177.491 178.063 -0.572 RESID 20 (Q): CA 59.301 59.301 59.335 -0.034 RESID 20 (Q): CB 28.105 28.105 28.296 -0.191 RESID 20 (Q): H 7.771 7.771 8.430 -0.659 RESID 21 (T): N 112.943 112.943 114.794 -1.851 RESID 21 (T): HA 3.401 3.401 4.146 -0.745 RESID 21 (T): C 175.530 175.530 176.274 -0.744 RESID 21 (T): CA 67.451 67.451 65.610 1.841 RESID 21 (T): CB 68.856 68.856 68.834 0.022 RESID 21 (T): H 8.468 8.468 7.973 0.495 RESID 22 (L): N 121.513 121.513 120.406 1.107 RESID 22 (L): HA 3.979 3.979 4.514 -0.535 RESID 22 (L): C 180.452 180.452 178.076 2.376 RESID 22 (L): CA 58.036 58.036 57.899 0.137 RESID 22 (L): CB 41.877 41.877 41.320 0.557 RESID 22 (L): H 8.054 8.054 7.403 0.651 RESID 23 (E): N 118.464 118.464 118.241 0.223 RESID 23 (E): HA 3.836 3.836 4.068 -0.232 RESID 23 (E): C 179.824 179.824 179.073 0.751 RESID 23 (E): CA 58.598 58.598 58.437 0.161 RESID 23 (E): CB 30.932 30.932 29.389 1.543 RESID 23 (E): H 7.732 7.732 7.573 0.159 RESID 24 (L): N 124.210 124.210 119.370 4.840 RESID 24 (L): HA 3.512 3.512 4.074 -0.562 RESID 24 (L): C 177.592 177.592 179.774 -2.182 RESID 24 (L): CA 58.458 58.458 57.793 0.665 RESID 24 (L): CB 37.520 37.520 41.926 -4.407 RESID 24 (L): H 8.335 8.335 7.530 0.805 RESID 25 (E): N 119.137 119.137 118.290 0.847 RESID 25 (E): HA 4.247 4.247 4.363 -0.116 RESID 25 (E): C 179.021 179.021 178.584 0.437 RESID 25 (E): CA 60.003 60.003 58.951 1.052 RESID 25 (E): CB 28.668 28.668 28.940 -0.272 RESID 25 (E): H 7.912 7.912 8.337 -0.425 RESID 26 (K): N 118.579 118.579 118.195 0.384 RESID 26 (K): HA 3.917 3.917 4.330 -0.413 RESID 26 (K): C 179.351 179.351 178.542 0.809 RESID 26 (K): CA 60.003 60.003 57.930 2.073 RESID 26 (K): CB 32.602 32.602 32.422 0.180 RESID 26 (K): H 7.537 7.537 7.580 -0.043 RESID 27 (E): N 120.048 120.048 119.651 0.397 RESID 27 (E): HA 4.145 4.145 4.265 -0.120 RESID 27 (E): C 178.189 178.189 178.660 -0.471 RESID 27 (E): CA 59.020 59.020 58.129 0.891 RESID 27 (E): CB 28.527 28.527 29.099 -0.572 RESID 27 (E): H 7.849 7.849 7.675 0.174 RESID 28 (F): N 122.074 122.074 119.191 2.883 RESID 28 (F): HA 4.358 4.358 4.248 0.110 RESID 28 (F): C 176.148 176.148 178.025 -1.877 RESID 28 (F): CA 61.830 61.830 61.386 0.445 RESID 28 (F): CB 39.347 39.347 38.791 0.556 RESID 28 (F): H 8.893 8.893 7.516 1.377 RESID 29 (L): N 115.649 115.649 119.755 -4.106 RESID 29 (L): HA 3.963 3.963 4.005 -0.042 RESID 29 (L): C 179.362 179.362 178.028 1.334 RESID 29 (L): CA 56.350 56.350 56.472 -0.122 RESID 29 (L): CB 41.756 41.756 40.962 0.794 RESID 29 (L): H 7.919 7.919 7.630 0.289 RESID 30 (F): N 119.314 119.314 120.654 -1.340 RESID 30 (F): HA 4.445 4.445 4.046 0.399 RESID 30 (F): C 176.451 176.451 176.607 -0.156 RESID 30 (F): CA 59.582 59.582 61.015 -1.433 RESID 30 (F): CB 39.628 39.628 39.048 0.580 RESID 30 (F): H 7.584 7.584 8.107 -0.523 RESID 31 (N): N 116.457 116.457 117.798 -1.341 RESID 31 (N): HA 4.592 4.592 4.471 0.121 RESID 31 (N): C 173.302 173.302 176.305 -3.003 RESID 31 (N): CA 53.961 53.961 55.751 -1.790 RESID 31 (N): CB 39.347 39.347 38.523 0.824 RESID 31 (N): H 8.375 8.375 8.015 0.360 RESID 32 (M): N 121.247 121.247 116.343 4.904 RESID 32 (M): HA 3.761 3.761 4.427 -0.666 RESID 32 (M): C 174.112 174.112 176.302 -2.190 RESID 32 (M): CA 57.474 57.474 58.140 -0.666 RESID 32 (M): CB 33.586 33.586 35.013 -1.427 RESID 32 (M): H 8.185 8.185 7.485 0.700 RESID 33 (Y): N 115.333 115.333 117.667 -2.334 RESID 33 (Y): HA 4.677 4.677 4.426 0.251 RESID 33 (Y): C 175.017 175.017 173.929 1.088 RESID 33 (Y): CA 57.193 57.193 58.415 -1.222 RESID 33 (Y): CB 40.190 40.190 40.255 -0.065 RESID 33 (Y): H 7.758 7.758 7.813 -0.055 RESID 34 (L): N 122.393 122.393 124.954 -2.561 RESID 34 (L): HA 4.592 4.592 4.707 -0.115 RESID 34 (L): C 178.373 178.373 175.041 3.332 RESID 34 (L): CA 53.961 53.961 54.350 -0.389 RESID 34 (L): CB 43.844 43.844 44.554 -0.710 RESID 34 (L): H 8.293 8.293 7.913 0.380 RESID 35 (T): N 113.078 113.078 114.417 -1.339 RESID 35 (T): HA 4.445 4.445 4.620 -0.175 RESID 35 (T): C 175.115 175.115 175.490 -0.375 RESID 35 (T): CA 59.582 59.582 60.132 -0.550 RESID 35 (T): CB 70.823 70.823 70.641 0.182 RESID 35 (T): H 7.729 7.729 8.252 -0.523 RESID 36 (R): N 122.118 122.118 126.321 -4.203 RESID 36 (R): HA 3.829 3.829 4.036 -0.207 RESID 36 (R): C 178.596 178.596 177.606 0.990 RESID 36 (R): CA 60.144 60.144 59.485 0.659 RESID 36 (R): CB 29.089 29.089 30.353 -1.264 RESID 36 (R): H 8.951 8.951 8.951 0.000 RESID 37 (D): N 116.410 116.410 118.264 -1.854 RESID 37 (D): HA 4.426 4.426 4.385 0.041 RESID 37 (D): C 178.603 178.603 178.380 0.223 RESID 37 (D): CA 57.755 57.755 58.142 -0.387 RESID 37 (D): CB 40.190 40.190 40.499 -0.309 RESID 37 (D): H 8.454 8.454 7.876 0.578 RESID 38 (R): N 121.073 121.073 120.252 0.821 RESID 38 (R): HA 4.217 4.217 4.379 -0.162 RESID 38 (R): C 177.751 177.751 178.145 -0.394 RESID 38 (R): CA 57.614 57.614 58.458 -0.844 RESID 38 (R): CB 29.932 29.932 30.018 -0.086 RESID 38 (R): H 7.795 7.795 7.817 -0.022 RESID 39 (R): N 119.603 119.603 118.902 0.701 RESID 39 (R): HA 3.674 3.674 4.190 -0.516 RESID 39 (R): C 177.405 177.405 179.344 -1.939 RESID 39 (R): CA 60.285 60.285 59.376 0.909 RESID 39 (R): CB 30.073 30.073 29.998 0.075 RESID 39 (R): H 8.650 8.650 7.633 1.017 RESID 40 (Y): N 116.995 116.995 121.185 -4.190 RESID 40 (Y): HA 4.071 4.071 4.172 -0.101 RESID 40 (Y): C 177.632 177.632 176.713 0.919 RESID 40 (Y): CA 62.392 62.392 60.946 1.446 RESID 40 (Y): CB 37.801 37.801 38.639 -0.838 RESID 40 (Y): H 7.893 7.893 8.266 -0.373 RESID 41 (E): N 120.324 120.324 118.463 1.861 RESID 41 (E): HA 4.139 4.139 3.741 0.398 RESID 41 (E): C 178.263 178.263 179.159 -0.896 RESID 41 (E): CA 58.036 58.036 59.295 -1.259 RESID 41 (E): CB 30.073 30.073 29.368 0.705 RESID 41 (E): H 7.687 7.687 7.920 -0.233 RESID 42 (V): N 120.030 120.030 115.228 4.802 RESID 42 (V): HA 3.521 3.521 4.022 -0.501 RESID 42 (V): C 177.248 177.248 177.208 0.040 RESID 42 (V): CA 66.186 66.186 64.804 1.382 RESID 42 (V): CB 32.602 32.602 31.006 1.596 RESID 42 (V): H 8.675 8.675 8.297 0.378 RESID 43 (A): N 119.887 119.887 121.728 -1.841 RESID 43 (A): HA 3.568 3.568 4.105 -0.537 RESID 43 (A): C 179.037 179.037 178.969 0.068 RESID 43 (A): CA 56.069 56.069 54.495 1.575 RESID 43 (A): CB 17.426 17.426 18.563 -1.137 RESID 43 (A): H 8.026 8.026 7.406 0.620 RESID 44 (R): N 116.238 116.238 117.348 -1.110 RESID 44 (R): HA 4.001 4.001 4.025 -0.024 RESID 44 (R): C 180.290 180.290 178.150 2.140 RESID 44 (R): CA 59.301 59.301 58.846 0.455 RESID 44 (R): CB 30.073 30.073 30.400 -0.327 RESID 44 (R): H 7.771 7.771 7.408 0.363 RESID 45 (V): N 118.391 118.391 115.522 2.869 RESID 45 (V): HA 3.810 3.810 4.012 -0.202 RESID 45 (V): C 177.986 177.986 176.273 1.713 RESID 45 (V): CA 65.203 65.203 64.864 0.339 RESID 45 (V): CB 32.602 32.602 32.004 0.598 RESID 45 (V): H 8.250 8.250 7.500 0.750 RESID 46 (L): N 116.008 116.008 121.316 -5.308 RESID 46 (L): HA 4.507 4.507 4.453 0.054 RESID 46 (L): C 176.657 176.657 176.800 -0.143 RESID 46 (L): CA 54.664 54.664 54.553 0.111 RESID 46 (L): CB 42.175 42.175 40.837 1.338 RESID 46 (L): H 7.896 7.896 7.507 0.389 RESID 47 (N): N 117.881 117.881 115.225 2.656 RESID 47 (N): HA 4.441 4.441 4.318 0.123 RESID 47 (N): C 173.788 173.788 173.761 0.027 RESID 47 (N): CA 54.804 54.804 54.309 0.495 RESID 47 (N): CB 36.818 36.818 37.175 -0.356 RESID 47 (N): H 7.992 7.992 7.614 0.378 RESID 48 (L): N 119.211 119.211 114.429 4.782 RESID 48 (L): HA 4.877 4.877 5.072 -0.195 RESID 48 (L): C 176.505 176.505 176.255 0.250 RESID 48 (L): CA 52.832 52.832 52.864 -0.032 RESID 48 (L): CB 47.919 47.919 44.892 3.027 RESID 48 (L): H 8.517 8.517 7.908 0.609 RESID 49 (T): N 109.223 109.223 114.275 -5.052 RESID 49 (T): HA 4.648 4.648 4.633 0.015 RESID 49 (T): C 176.663 176.663 175.516 1.147 RESID 49 (T): CA 60.566 60.566 60.781 -0.215 RESID 49 (T): CB 70.824 70.824 70.915 -0.090 RESID 49 (T): H 8.694 8.694 8.267 0.427 RESID 50 (E): N 121.200 121.200 122.621 -1.421 RESID 50 (E): HA 3.653 3.653 3.981 -0.328 RESID 50 (E): C 178.500 178.500 178.753 -0.253 RESID 50 (E): CA 60.987 60.987 60.016 0.971 RESID 50 (E): CB 29.932 29.932 29.630 0.302 RESID 50 (E): H 9.184 9.184 8.882 0.302 RESID 51 (R): N 119.168 119.168 118.302 0.866 RESID 51 (R): HA 4.003 4.003 4.124 -0.121 RESID 51 (R): C 177.979 177.979 178.346 -0.367 RESID 51 (R): CA 59.301 59.301 58.017 1.284 RESID 51 (R): CB 30.073 30.073 29.877 0.197 RESID 51 (R): H 8.220 8.220 8.137 0.083 RESID 52 (Q): N 117.548 117.548 120.224 -2.676 RESID 52 (Q): HA 4.089 4.089 4.185 -0.096 RESID 52 (Q): C 180.689 180.689 178.291 2.398 RESID 52 (Q): CA 59.863 59.863 59.448 0.415 RESID 52 (Q): CB 30.213 30.213 28.209 2.004 RESID 52 (Q): H 8.029 8.029 8.582 -0.553 RESID 53 (V): N 121.408 121.408 118.439 2.969 RESID 53 (V): HA 3.813 3.813 3.644 0.169 RESID 53 (V): C 176.662 176.662 177.890 -1.228 RESID 53 (V): CA 68.154 68.154 66.349 1.805 RESID 53 (V): CB 32.602 32.602 31.428 1.174 RESID 53 (V): H 8.004 8.004 7.775 0.229 RESID 54 (K): N 121.266 121.266 120.265 1.001 RESID 54 (K): HA 4.247 4.247 4.066 0.181 RESID 54 (K): C 179.996 179.996 179.191 0.805 RESID 54 (K): CA 60.004 60.004 59.210 0.794 RESID 54 (K): CB 32.602 32.602 32.280 0.322 RESID 54 (K): H 8.527 8.527 7.426 1.101 RESID 55 (I): N 119.453 119.453 120.213 -0.760 RESID 55 (I): HA 3.860 3.860 4.022 -0.162 RESID 55 (I): C 177.548 177.548 178.155 -0.607 RESID 55 (I): CA 63.938 63.938 65.217 -1.279 RESID 55 (I): CB 38.223 38.223 38.015 0.208 RESID 55 (I): H 8.748 8.748 8.446 0.302 RESID 56 (W): N 122.220 122.220 121.684 0.536 RESID 56 (W): HA 3.907 3.907 4.248 -0.342 RESID 56 (W): C 180.094 180.094 178.090 2.004 RESID 56 (W): CA 63.938 63.938 61.631 2.307 RESID 56 (W): CB 29.370 29.370 29.575 -0.205 RESID 56 (W): H 8.076 8.076 8.170 -0.094 RESID 57 (F): N 119.464 119.464 118.867 0.597 RESID 57 (F): HA 3.860 3.860 3.712 0.148 RESID 57 (F): C 177.749 177.749 177.280 0.469 RESID 57 (F): CA 63.938 63.938 60.852 3.086 RESID 57 (F): CB 39.628 39.628 39.330 0.298 RESID 57 (F): H 8.859 8.859 7.811 1.048 RESID 58 (Q): N 118.649 118.649 119.802 -1.153 RESID 58 (Q): HA 4.003 4.003 3.800 0.203 RESID 58 (Q): C 178.888 178.888 178.217 0.671 RESID 58 (Q): CA 59.301 59.301 59.394 -0.093 RESID 58 (Q): CB 28.667 28.667 28.544 0.122 RESID 58 (Q): H 8.240 8.240 8.281 -0.041 RESID 59 (N): N 118.104 118.104 117.800 0.304 RESID 59 (N): HA 4.317 4.317 4.277 0.040 RESID 59 (N): C 177.504 177.504 177.492 0.012 RESID 59 (N): CA 56.210 56.210 56.300 -0.090 RESID 59 (N): CB 37.801 37.801 38.210 -0.409 RESID 59 (N): H 8.320 8.320 7.850 0.470 RESID 60 (R): N 122.957 122.957 119.511 3.446 RESID 60 (R): HA 3.396 3.396 3.768 -0.372 RESID 60 (R): C 179.229 179.229 178.310 0.919 RESID 60 (R): CA 56.631 56.631 58.247 -1.616 RESID 60 (R): CB 28.387 28.387 29.568 -1.181 RESID 60 (R): H 8.113 8.113 7.321 0.792 RESID 61 (R): N 117.860 117.860 117.822 0.038 RESID 61 (R): HA 4.089 4.089 4.044 0.045 RESID 61 (R): C 178.883 178.883 178.288 0.595 RESID 61 (R): CA 59.863 59.863 57.181 2.682 RESID 61 (R): CB 30.915 30.915 29.939 0.976 RESID 61 (R): H 7.902 7.902 7.307 0.595 RESID 62 (M): N 117.859 117.859 118.884 -1.025 RESID 62 (M): HA 4.263 4.263 3.889 0.374 RESID 62 (M): C 177.644 177.644 178.150 -0.506 RESID 62 (M): CA 57.474 57.474 59.498 -2.024 RESID 62 (M): CB 30.494 30.494 32.057 -1.563 RESID 62 (M): H 7.535 7.535 7.800 -0.265 RESID 63 (K): N 118.415 118.415 116.637 1.778 RESID 63 (K): HA 4.132 4.132 4.017 0.115 RESID 63 (K): C 177.090 177.090 178.995 -1.905 RESID 63 (K): CA 57.615 57.615 58.702 -1.087 RESID 63 (K): CB 33.024 33.024 31.879 1.145 RESID 63 (K): H 7.426 7.426 7.533 -0.107 RESID 64 (M): N 117.987 117.987 117.618 0.369 RESID 64 (M): HA 4.271 4.271 4.430 -0.159 RESID 64 (M): C 176.223 176.223 177.625 -1.402 RESID 64 (M): CA 57.632 57.632 57.718 -0.086 RESID 64 (M): H 7.538 7.538 7.631 -0.093 RESID 65 (K): N 120.643 120.643 118.016 2.627 RESID 65 (K): HA 4.299 4.299 4.170 0.129 RESID 65 (K): C 175.950 175.950 177.381 -1.431 RESID 65 (K): CA 57.632 57.632 57.097 0.535 RESID 65 (K): CB 33.024 33.024 31.877 1.147 RESID 65 (K): H 7.930 7.930 7.792 0.138 RESID 66 (K): N 122.089 122.089 117.746 4.343 RESID 66 (K): HA 4.271 4.271 4.380 -0.109 RESID 66 (K): C 176.302 176.302 176.166 0.136 RESID 66 (K): CA 57.491 57.491 55.026 2.465 RESID 66 (K): CB 32.620 32.620 32.372 0.248 RESID 66 (K): H 8.172 8.172 7.473 0.699 RESID 67 (M): N 119.918 119.918 120.056 -0.138 RESID 67 (M): HA 4.765 4.765 4.517 0.248 RESID 67 (M): C 175.047 175.047 174.669 0.378 RESID 67 (M): H 8.056 8.056 7.387 0.669 N HA C CA CB H RESID 3 (W): -3.956 0.616 0.640 -3.088 2.175 -0.576 RESID 4 (I): 7.833 0.490 -0.799 -1.062 1.491 -0.029 RESID 5 (H): 2.581 0.278 0.028 -1.511 -0.131 0.470 RESID 6 (A): 7.330 0.286 0.784 -0.101 0.861 -0.308 RESID 7 (R): -2.550 0.112 0.188 0.827 0.289 0.006 RESID 9 (T): -0.585 -0.131 0.595 -0.047 0.950 -0.219 RESID 10 (R): 1.412 0.323 1.200 -0.667 0.653 -0.204 RESID 11 (K): 0.467 -0.223 ----- 0.628 0.202 -0.013 RESID 12 (K): -1.842 -0.487 -0.482 0.865 -0.841 -0.324 RESID 13 (R): 2.362 -0.199 -0.405 -1.283 -0.568 -0.362 RESID 14 (C): 4.987 -0.330 ----- 0.096 ----- 0.367 RESID 15 (P): ----- -0.053 -0.231 0.442 0.244 ----- RESID 16 (Y): -2.334 0.319 0.227 -2.493 2.072 -0.349 RESID 17 (T): -3.619 -0.197 -0.060 0.662 0.374 1.138 RESID 18 (K): 1.231 0.030 -0.088 0.700 0.143 0.104 RESID 19 (Y): -2.426 0.070 -0.245 -0.556 -0.034 0.658 RESID 20 (Q): -1.309 -0.404 -0.572 -0.034 -0.191 -0.659 RESID 21 (T): -1.851 -0.745 -0.744 1.841 0.022 0.495 RESID 22 (L): 1.107 -0.535 2.376 0.137 0.557 0.651 RESID 23 (E): 0.223 -0.232 0.751 0.161 1.543 0.159 RESID 24 (L): 4.840 -0.562 -2.182 0.665 -4.407 0.805 RESID 25 (E): 0.847 -0.116 0.437 1.052 -0.272 -0.425 RESID 26 (K): 0.384 -0.413 0.809 2.073 0.180 -0.043 RESID 27 (E): 0.397 -0.120 -0.471 0.891 -0.572 0.174 RESID 28 (F): 2.883 0.110 -1.877 0.445 0.556 1.377 RESID 29 (L): -4.106 -0.042 1.334 -0.122 0.794 0.289 RESID 30 (F): -1.340 0.399 -0.156 -1.433 0.580 -0.523 RESID 31 (N): -1.341 0.121 -3.003 -1.790 0.824 0.360 RESID 32 (M): 4.904 -0.666 -2.190 -0.666 -1.427 0.700 RESID 33 (Y): -2.334 0.251 1.088 -1.222 -0.065 -0.055 RESID 34 (L): -2.561 -0.115 3.332 -0.389 -0.710 0.380 RESID 35 (T): -1.339 -0.175 -0.375 -0.550 0.182 -0.523 RESID 36 (R): -4.203 -0.207 0.990 0.659 -1.264 0.000 RESID 37 (D): -1.854 0.041 0.223 -0.387 -0.309 0.578 RESID 38 (R): 0.821 -0.162 -0.394 -0.844 -0.086 -0.022 RESID 39 (R): 0.701 -0.516 -1.939 0.909 0.075 1.017 RESID 40 (Y): -4.190 -0.101 0.919 1.446 -0.838 -0.373 RESID 41 (E): 1.861 0.398 -0.896 -1.259 0.705 -0.233 RESID 42 (V): 4.802 -0.501 0.040 1.382 1.596 0.378 RESID 43 (A): -1.841 -0.537 0.068 1.575 -1.137 0.620 RESID 44 (R): -1.110 -0.024 2.140 0.455 -0.327 0.363 RESID 45 (V): 2.869 -0.202 1.713 0.339 0.598 0.750 RESID 46 (L): -5.308 0.054 -0.143 0.111 1.338 0.389 RESID 47 (N): 2.656 0.123 0.027 0.495 -0.356 0.378 RESID 48 (L): 4.782 -0.195 0.250 -0.032 3.027 0.609 RESID 49 (T): -5.052 0.015 1.147 -0.215 -0.090 0.427 RESID 50 (E): -1.421 -0.328 -0.253 0.971 0.302 0.302 RESID 51 (R): 0.866 -0.121 -0.367 1.284 0.197 0.083 RESID 52 (Q): -2.676 -0.096 2.398 0.415 2.004 -0.553 RESID 53 (V): 2.969 0.169 -1.228 1.805 1.174 0.229 RESID 54 (K): 1.001 0.181 0.805 0.794 0.322 1.101 RESID 55 (I): -0.760 -0.162 -0.607 -1.279 0.208 0.302 RESID 56 (W): 0.536 -0.342 2.004 2.307 -0.205 -0.094 RESID 57 (F): 0.597 0.148 0.469 3.086 0.298 1.048 RESID 58 (Q): -1.153 0.203 0.671 -0.093 0.122 -0.041 RESID 59 (N): 0.304 0.040 0.012 -0.090 -0.409 0.470 RESID 60 (R): 3.446 -0.372 0.919 -1.616 -1.181 0.792 RESID 61 (R): 0.038 0.045 0.595 2.682 0.976 0.595 RESID 62 (M): -1.025 0.374 -0.506 -2.024 -1.563 -0.265 RESID 63 (K): 1.778 0.115 -1.905 -1.087 1.145 -0.107 RESID 64 (M): 0.369 -0.159 -1.402 -0.086 ----- -0.093 RESID 65 (K): 2.627 0.129 -1.431 0.535 1.147 0.138 RESID 66 (K): 4.343 -0.109 0.136 2.465 0.248 0.699 RESID 67 (M): -0.138 0.248 0.378 ----- ----- 0.669 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 64 Average Difference: -0.377 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 65 Average Difference: 0.077 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 63 Average Difference: -0.011 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 64 Average Difference: -0.158 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 62 Average Difference: -0.210 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 64 Average Difference: -0.201 +/- 0.490 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 116.970 8.700 RESID 2 (N): HA 4.137 4.137 4.173 -0.036 RESID 2 (N): C 170.976 170.976 176.286 -5.310 RESID 2 (N): CA 53.812 53.812 56.061 -2.249 RESID 2 (N): CB 38.888 38.888 37.296 1.592 RESID 2 (N): H 7.926 7.926 8.241 -0.315 RESID 3 (W): N 122.562 122.562 118.677 3.885 RESID 3 (W): HA 4.762 4.762 4.428 0.334 RESID 3 (W): C 176.062 176.062 177.428 -1.366 RESID 3 (W): CA 57.970 57.970 59.043 -1.073 RESID 3 (W): CB 29.629 29.629 29.222 0.407 RESID 3 (W): H 7.920 7.920 7.711 0.209 RESID 4 (I): N 122.339 122.339 115.508 6.831 RESID 4 (I): HA 4.171 4.171 4.013 0.158 RESID 4 (I): C 175.825 175.825 175.638 0.187 RESID 4 (I): CA 61.409 61.409 61.225 0.184 RESID 4 (I): CB 38.645 38.645 39.070 -0.425 RESID 4 (I): H 7.893 7.893 6.618 1.275 RESID 5 (H): N 122.699 122.699 118.857 3.842 RESID 5 (H): HA 4.528 4.528 4.639 -0.111 RESID 5 (H): C 175.039 175.039 173.874 1.165 RESID 5 (H): CA 56.069 56.069 54.975 1.094 RESID 5 (H): CB 30.634 30.634 29.382 1.252 RESID 5 (H): H 8.015 8.015 7.548 0.468 RESID 6 (A): N 125.335 125.335 125.866 -0.531 RESID 6 (A): HA 4.268 4.268 4.381 -0.113 RESID 6 (A): C 177.735 177.735 176.609 1.126 RESID 6 (A): CA 52.697 52.697 52.597 0.100 RESID 6 (A): CB 19.253 19.253 19.667 -0.414 RESID 6 (A): H 8.183 8.183 7.881 0.302 RESID 7 (R): N 120.137 120.137 120.049 0.088 RESID 7 (R): HA 4.291 4.291 4.448 -0.157 RESID 7 (R): C 176.556 176.556 175.613 0.943 RESID 7 (R): CA 56.226 56.226 57.010 -0.784 RESID 7 (R): CB 30.933 30.933 31.064 -0.131 RESID 7 (R): H 8.399 8.399 8.594 -0.195 RESID 9 (T): N 115.696 115.696 114.628 1.068 RESID 9 (T): HA 4.311 4.311 4.425 -0.114 RESID 9 (T): C 174.493 174.493 173.498 0.995 RESID 9 (T): CA 61.970 61.970 61.915 0.055 RESID 9 (T): CB 69.840 69.840 70.173 -0.333 RESID 9 (T): H 8.081 8.081 8.323 -0.242 RESID 10 (R): N 123.599 123.599 122.701 0.898 RESID 10 (R): HA 4.313 4.313 4.320 -0.007 RESID 10 (R): C 176.173 176.173 174.994 1.179 RESID 10 (R): CA 56.227 56.227 57.034 -0.807 RESID 10 (R): CB 30.933 30.933 30.357 0.577 RESID 10 (R): H 8.275 8.275 8.619 -0.344 RESID 11 (K): N 123.132 123.132 125.191 -2.059 RESID 11 (K): HA 4.298 4.298 4.519 -0.221 RESID 11 (K): CA 56.648 56.648 55.640 1.008 RESID 11 (K): CB 33.181 33.181 34.044 -0.863 RESID 11 (K): H 8.334 8.334 8.437 -0.103 RESID 12 (K): N 123.229 123.229 120.604 2.625 RESID 12 (K): HA 4.254 4.254 4.362 -0.108 RESID 12 (K): C 176.124 176.124 176.576 -0.452 RESID 12 (K): CA 56.631 56.631 56.327 0.304 RESID 12 (K): CB 33.164 33.164 33.350 -0.186 RESID 12 (K): H 8.357 8.357 8.363 -0.006 RESID 13 (R): N 123.166 123.166 120.060 3.106 RESID 13 (R): HA 4.317 4.317 4.472 -0.155 RESID 13 (R): C 175.831 175.831 174.730 1.101 RESID 13 (R): CA 56.210 56.210 57.385 -1.175 RESID 13 (R): CB 30.073 30.073 29.888 0.185 RESID 13 (R): H 8.439 8.439 8.738 -0.299 RESID 14 (C): N 123.412 123.412 119.654 3.758 RESID 14 (C): HA 4.614 4.614 4.702 -0.088 RESID 14 (C): CA 56.771 56.771 59.922 -3.151 RESID 14 (C): H 8.542 8.542 8.740 -0.198 RESID 15 (P): HA 4.333 4.333 4.516 -0.183 RESID 15 (P): C 175.713 175.713 175.906 -0.193 RESID 15 (P): CA 63.798 63.798 63.329 0.469 RESID 15 (P): CB 32.040 32.040 31.314 0.726 RESID 16 (Y): N 116.961 116.961 120.606 -3.645 RESID 16 (Y): HA 4.925 4.925 4.364 0.561 RESID 16 (Y): C 176.803 176.803 176.570 0.233 RESID 16 (Y): CA 56.583 56.583 58.910 -2.327 RESID 16 (Y): CB 40.045 40.045 38.485 1.560 RESID 16 (Y): H 7.539 7.539 7.912 -0.373 RESID 17 (T): N 115.107 115.107 116.497 -1.390 RESID 17 (T): HA 4.469 4.469 4.642 -0.173 RESID 17 (T): C 175.593 175.593 175.806 -0.213 RESID 17 (T): CA 60.987 60.987 60.320 0.667 RESID 17 (T): CB 71.240 71.240 70.768 0.472 RESID 17 (T): H 9.305 9.305 8.035 1.270 RESID 18 (K): N 123.297 123.297 118.492 4.805 RESID 18 (K): HA 4.091 4.091 4.230 -0.139 RESID 18 (K): C 178.363 178.363 178.091 0.272 RESID 18 (K): CA 60.004 60.004 58.471 1.533 RESID 18 (K): CB 32.040 32.040 31.641 0.399 RESID 18 (K): H 8.990 8.990 8.832 0.158 RESID 19 (Y): N 118.372 118.372 122.403 -4.031 RESID 19 (Y): HA 4.171 4.171 4.214 -0.043 RESID 19 (Y): C 176.959 176.959 177.243 -0.284 RESID 19 (Y): CA 61.409 61.409 61.740 -0.331 RESID 19 (Y): CB 38.802 38.802 39.105 -0.303 RESID 19 (Y): H 8.334 8.334 8.055 0.279 RESID 20 (Q): N 116.238 116.238 117.484 -1.246 RESID 20 (Q): HA 3.536 3.536 3.925 -0.389 RESID 20 (Q): C 177.491 177.491 178.459 -0.968 RESID 20 (Q): CA 59.301 59.301 58.856 0.445 RESID 20 (Q): CB 28.105 28.105 28.109 -0.004 RESID 20 (Q): H 7.771 7.771 7.857 -0.086 RESID 21 (T): N 112.943 112.943 114.733 -1.790 RESID 21 (T): HA 3.401 3.401 4.200 -0.799 RESID 21 (T): C 175.530 175.530 176.600 -1.070 RESID 21 (T): CA 67.451 67.451 65.316 2.135 RESID 21 (T): CB 68.856 68.856 68.777 0.079 RESID 21 (T): H 8.468 8.468 7.660 0.808 RESID 22 (L): N 121.513 121.513 122.464 -0.951 RESID 22 (L): HA 3.979 3.979 4.427 -0.448 RESID 22 (L): C 180.452 180.452 178.325 2.127 RESID 22 (L): CA 58.036 58.036 57.721 0.315 RESID 22 (L): CB 41.877 41.877 41.557 0.320 RESID 22 (L): H 8.054 8.054 7.423 0.631 RESID 23 (E): N 118.464 118.464 117.718 0.746 RESID 23 (E): HA 3.836 3.836 4.147 -0.311 RESID 23 (E): C 179.824 179.824 179.141 0.683 RESID 23 (E): CA 58.598 58.598 58.452 0.146 RESID 23 (E): CB 30.932 30.932 29.433 1.499 RESID 23 (E): H 7.732 7.732 7.707 0.025 RESID 24 (L): N 124.210 124.210 119.881 4.329 RESID 24 (L): HA 3.512 3.512 4.153 -0.641 RESID 24 (L): C 177.592 177.592 178.563 -0.971 RESID 24 (L): CA 58.458 58.458 57.396 1.062 RESID 24 (L): CB 37.520 37.520 42.091 -4.571 RESID 24 (L): H 8.335 8.335 7.676 0.659 RESID 25 (E): N 119.137 119.137 118.924 0.213 RESID 25 (E): HA 4.247 4.247 4.443 -0.196 RESID 25 (E): C 179.021 179.021 178.363 0.658 RESID 25 (E): CA 60.003 60.003 59.134 0.869 RESID 25 (E): CB 28.668 28.668 29.123 -0.455 RESID 25 (E): H 7.912 7.912 8.405 -0.493 RESID 26 (K): N 118.579 118.579 117.994 0.585 RESID 26 (K): HA 3.917 3.917 4.468 -0.551 RESID 26 (K): C 179.351 179.351 178.613 0.738 RESID 26 (K): CA 60.003 60.003 57.434 2.569 RESID 26 (K): CB 32.602 32.602 32.610 -0.008 RESID 26 (K): H 7.537 7.537 7.899 -0.362 RESID 27 (E): N 120.048 120.048 120.955 -0.907 RESID 27 (E): HA 4.145 4.145 4.122 0.023 RESID 27 (E): C 178.189 178.189 178.573 -0.384 RESID 27 (E): CA 59.020 59.020 58.469 0.551 RESID 27 (E): CB 28.527 28.527 28.767 -0.240 RESID 27 (E): H 7.849 7.849 7.794 0.055 RESID 28 (F): N 122.074 122.074 117.318 4.756 RESID 28 (F): HA 4.358 4.358 4.136 0.222 RESID 28 (F): C 176.148 176.148 177.733 -1.585 RESID 28 (F): CA 61.830 61.830 61.047 0.783 RESID 28 (F): CB 39.347 39.347 38.787 0.560 RESID 28 (F): H 8.893 8.893 7.806 1.087 RESID 29 (L): N 115.649 115.649 118.617 -2.968 RESID 29 (L): HA 3.963 3.963 4.160 -0.197 RESID 29 (L): C 179.362 179.362 178.234 1.128 RESID 29 (L): CA 56.350 56.350 57.089 -0.739 RESID 29 (L): CB 41.756 41.756 40.571 1.185 RESID 29 (L): H 7.919 7.919 7.993 -0.074 RESID 30 (F): N 119.314 119.314 121.975 -2.661 RESID 30 (F): HA 4.445 4.445 4.154 0.291 RESID 30 (F): C 176.451 176.451 176.210 0.241 RESID 30 (F): CA 59.582 59.582 60.858 -1.276 RESID 30 (F): CB 39.628 39.628 39.010 0.618 RESID 30 (F): H 7.584 7.584 8.259 -0.675 RESID 31 (N): N 116.457 116.457 117.430 -0.973 RESID 31 (N): HA 4.592 4.592 4.326 0.266 RESID 31 (N): C 173.302 173.302 176.196 -2.894 RESID 31 (N): CA 53.961 53.961 55.552 -1.591 RESID 31 (N): CB 39.347 39.347 38.432 0.915 RESID 31 (N): H 8.375 8.375 7.876 0.499 RESID 32 (M): N 121.247 121.247 116.146 5.101 RESID 32 (M): HA 3.761 3.761 4.417 -0.656 RESID 32 (M): C 174.112 174.112 176.198 -2.086 RESID 32 (M): CA 57.474 57.474 58.204 -0.730 RESID 32 (M): CB 33.586 33.586 35.027 -1.441 RESID 32 (M): H 8.185 8.185 7.563 0.622 RESID 33 (Y): N 115.333 115.333 116.885 -1.552 RESID 33 (Y): HA 4.677 4.677 4.503 0.174 RESID 33 (Y): C 175.017 175.017 174.071 0.946 RESID 33 (Y): CA 57.193 57.193 58.372 -1.179 RESID 33 (Y): CB 40.190 40.190 41.015 -0.825 RESID 33 (Y): H 7.758 7.758 7.688 0.070 RESID 34 (L): N 122.393 122.393 124.582 -2.189 RESID 34 (L): HA 4.592 4.592 4.976 -0.384 RESID 34 (L): C 178.373 178.373 175.624 2.749 RESID 34 (L): CA 53.961 53.961 55.036 -1.075 RESID 34 (L): CB 43.844 43.844 46.269 -2.425 RESID 34 (L): H 8.293 8.293 8.223 0.070 RESID 35 (T): N 113.078 113.078 117.709 -4.631 RESID 35 (T): HA 4.445 4.445 4.832 -0.387 RESID 35 (T): C 175.115 175.115 174.427 0.688 RESID 35 (T): CA 59.582 59.582 60.380 -0.798 RESID 35 (T): CB 70.823 70.823 70.931 -0.108 RESID 35 (T): H 7.729 7.729 8.079 -0.350 RESID 36 (R): N 122.118 122.118 122.472 -0.354 RESID 36 (R): HA 3.829 3.829 4.042 -0.213 RESID 36 (R): C 178.596 178.596 177.615 0.981 RESID 36 (R): CA 60.144 60.144 59.383 0.761 RESID 36 (R): CB 29.089 29.089 30.482 -1.393 RESID 36 (R): H 8.951 8.951 8.788 0.163 RESID 37 (D): N 116.410 116.410 118.544 -2.134 RESID 37 (D): HA 4.426 4.426 4.378 0.048 RESID 37 (D): C 178.603 178.603 178.368 0.235 RESID 37 (D): CA 57.755 57.755 57.444 0.311 RESID 37 (D): CB 40.190 40.190 40.615 -0.426 RESID 37 (D): H 8.454 8.454 7.873 0.581 RESID 38 (R): N 121.073 121.073 120.522 0.551 RESID 38 (R): HA 4.217 4.217 4.411 -0.194 RESID 38 (R): C 177.751 177.751 178.206 -0.455 RESID 38 (R): CA 57.614 57.614 58.193 -0.579 RESID 38 (R): CB 29.932 29.932 30.126 -0.194 RESID 38 (R): H 7.795 7.795 7.415 0.380 RESID 39 (R): N 119.603 119.603 119.318 0.285 RESID 39 (R): HA 3.674 3.674 4.025 -0.351 RESID 39 (R): C 177.405 177.405 179.216 -1.811 RESID 39 (R): CA 60.285 60.285 59.613 0.672 RESID 39 (R): CB 30.073 30.073 29.983 0.090 RESID 39 (R): H 8.650 8.650 7.658 0.992 RESID 40 (Y): N 116.995 116.995 119.976 -2.981 RESID 40 (Y): HA 4.071 4.071 4.129 -0.058 RESID 40 (Y): C 177.632 177.632 176.988 0.644 RESID 40 (Y): CA 62.392 62.392 60.915 1.477 RESID 40 (Y): CB 37.801 37.801 38.703 -0.902 RESID 40 (Y): H 7.893 7.893 8.246 -0.353 RESID 41 (E): N 120.324 120.324 118.632 1.692 RESID 41 (E): HA 4.139 4.139 3.982 0.157 RESID 41 (E): C 178.263 178.263 179.100 -0.837 RESID 41 (E): CA 58.036 58.036 59.466 -1.430 RESID 41 (E): CB 30.073 30.073 29.377 0.696 RESID 41 (E): H 7.687 7.687 7.860 -0.173 RESID 42 (V): N 120.030 120.030 115.578 4.452 RESID 42 (V): HA 3.521 3.521 3.978 -0.457 RESID 42 (V): C 177.248 177.248 177.356 -0.108 RESID 42 (V): CA 66.186 66.186 64.731 1.455 RESID 42 (V): CB 32.602 32.602 31.304 1.298 RESID 42 (V): H 8.675 8.675 8.276 0.399 RESID 43 (A): N 119.887 119.887 121.495 -1.608 RESID 43 (A): HA 3.568 3.568 4.144 -0.576 RESID 43 (A): C 179.037 179.037 179.029 0.008 RESID 43 (A): CA 56.069 56.069 54.610 1.459 RESID 43 (A): CB 17.426 17.426 18.527 -1.101 RESID 43 (A): H 8.026 8.026 7.641 0.385 RESID 44 (R): N 116.238 116.238 117.296 -1.058 RESID 44 (R): HA 4.001 4.001 4.207 -0.206 RESID 44 (R): C 180.290 180.290 178.114 2.176 RESID 44 (R): CA 59.301 59.301 58.906 0.395 RESID 44 (R): CB 30.073 30.073 30.785 -0.712 RESID 44 (R): H 7.771 7.771 7.571 0.200 RESID 45 (V): N 118.391 118.391 115.398 2.993 RESID 45 (V): HA 3.810 3.810 4.162 -0.352 RESID 45 (V): C 177.986 177.986 176.656 1.330 RESID 45 (V): CA 65.203 65.203 64.687 0.516 RESID 45 (V): CB 32.602 32.602 32.043 0.559 RESID 45 (V): H 8.250 8.250 7.652 0.598 RESID 46 (L): N 116.008 116.008 119.022 -3.014 RESID 46 (L): HA 4.507 4.507 4.405 0.102 RESID 46 (L): C 176.657 176.657 175.845 0.812 RESID 46 (L): CA 54.664 54.664 54.455 0.209 RESID 46 (L): CB 42.175 42.175 41.855 0.320 RESID 46 (L): H 7.896 7.896 7.321 0.575 RESID 47 (N): N 117.881 117.881 112.648 5.233 RESID 47 (N): HA 4.441 4.441 4.437 0.004 RESID 47 (N): C 173.788 173.788 174.820 -1.032 RESID 47 (N): CA 54.804 54.804 53.941 0.863 RESID 47 (N): CB 36.818 36.818 37.247 -0.429 RESID 47 (N): H 7.992 7.992 7.947 0.045 RESID 48 (L): N 119.211 119.211 115.603 3.608 RESID 48 (L): HA 4.877 4.877 4.571 0.306 RESID 48 (L): C 176.505 176.505 176.704 -0.199 RESID 48 (L): CA 52.832 52.832 52.820 0.012 RESID 48 (L): CB 47.919 47.919 44.264 3.655 RESID 48 (L): H 8.517 8.517 7.923 0.594 RESID 49 (T): N 109.223 109.223 114.755 -5.532 RESID 49 (T): HA 4.648 4.648 4.497 0.151 RESID 49 (T): C 176.663 176.663 175.468 1.195 RESID 49 (T): CA 60.566 60.566 61.268 -0.702 RESID 49 (T): CB 70.824 70.824 70.934 -0.110 RESID 49 (T): H 8.694 8.694 8.344 0.350 RESID 50 (E): N 121.200 121.200 123.137 -1.937 RESID 50 (E): HA 3.653 3.653 4.097 -0.444 RESID 50 (E): C 178.500 178.500 178.719 -0.219 RESID 50 (E): CA 60.987 60.987 60.441 0.546 RESID 50 (E): CB 29.932 29.932 29.239 0.693 RESID 50 (E): H 9.184 9.184 8.754 0.430 RESID 51 (R): N 119.168 119.168 118.912 0.256 RESID 51 (R): HA 4.003 4.003 4.255 -0.252 RESID 51 (R): C 177.979 177.979 178.530 -0.551 RESID 51 (R): CA 59.301 59.301 59.015 0.286 RESID 51 (R): CB 30.073 30.073 30.086 -0.013 RESID 51 (R): H 8.220 8.220 8.266 -0.046 RESID 52 (Q): N 117.548 117.548 118.457 -0.909 RESID 52 (Q): HA 4.089 4.089 4.102 -0.013 RESID 52 (Q): C 180.689 180.689 178.396 2.293 RESID 52 (Q): CA 59.863 59.863 59.058 0.805 RESID 52 (Q): CB 30.213 30.213 28.012 2.201 RESID 52 (Q): H 8.029 8.029 8.555 -0.526 RESID 53 (V): N 121.408 121.408 119.329 2.079 RESID 53 (V): HA 3.813 3.813 3.617 0.196 RESID 53 (V): C 176.662 176.662 177.290 -0.628 RESID 53 (V): CA 68.154 68.154 67.129 1.026 RESID 53 (V): CB 32.602 32.602 31.321 1.281 RESID 53 (V): H 8.004 8.004 7.589 0.415 RESID 54 (K): N 121.266 121.266 120.070 1.196 RESID 54 (K): HA 4.247 4.247 3.906 0.341 RESID 54 (K): C 179.996 179.996 179.126 0.870 RESID 54 (K): CA 60.004 60.004 59.123 0.881 RESID 54 (K): CB 32.602 32.602 31.606 0.996 RESID 54 (K): H 8.527 8.527 7.441 1.086 RESID 55 (I): N 119.453 119.453 120.178 -0.725 RESID 55 (I): HA 3.860 3.860 3.818 0.042 RESID 55 (I): C 177.548 177.548 177.922 -0.374 RESID 55 (I): CA 63.938 63.938 65.042 -1.104 RESID 55 (I): CB 38.223 38.223 37.633 0.590 RESID 55 (I): H 8.748 8.748 8.004 0.744 RESID 56 (W): N 122.220 122.220 122.710 -0.490 RESID 56 (W): HA 3.907 3.907 4.213 -0.306 RESID 56 (W): C 180.094 180.094 177.612 2.482 RESID 56 (W): CA 63.938 63.938 62.114 1.824 RESID 56 (W): CB 29.370 29.370 29.406 -0.036 RESID 56 (W): H 8.076 8.076 8.116 -0.040 RESID 57 (F): N 119.464 119.464 119.108 0.356 RESID 57 (F): HA 3.860 3.860 3.691 0.169 RESID 57 (F): C 177.749 177.749 177.458 0.291 RESID 57 (F): CA 63.938 63.938 61.558 2.380 RESID 57 (F): CB 39.628 39.628 39.264 0.364 RESID 57 (F): H 8.859 8.859 7.838 1.021 RESID 58 (Q): N 118.649 118.649 118.764 -0.115 RESID 58 (Q): HA 4.003 4.003 3.799 0.204 RESID 58 (Q): C 178.888 178.888 178.225 0.663 RESID 58 (Q): CA 59.301 59.301 59.352 -0.051 RESID 58 (Q): CB 28.667 28.667 28.672 -0.005 RESID 58 (Q): H 8.240 8.240 8.359 -0.119 RESID 59 (N): N 118.104 118.104 118.234 -0.130 RESID 59 (N): HA 4.317 4.317 4.326 -0.009 RESID 59 (N): C 177.504 177.504 177.703 -0.199 RESID 59 (N): CA 56.210 56.210 55.988 0.222 RESID 59 (N): CB 37.801 37.801 37.874 -0.073 RESID 59 (N): H 8.320 8.320 7.922 0.398 RESID 60 (R): N 122.957 122.957 117.974 4.983 RESID 60 (R): HA 3.396 3.396 3.862 -0.466 RESID 60 (R): C 179.229 179.229 178.342 0.887 RESID 60 (R): CA 56.631 56.631 57.613 -0.982 RESID 60 (R): CB 28.387 28.387 29.378 -0.991 RESID 60 (R): H 8.113 8.113 7.549 0.564 RESID 61 (R): N 117.860 117.860 119.608 -1.748 RESID 61 (R): HA 4.089 4.089 4.011 0.078 RESID 61 (R): C 178.883 178.883 178.167 0.716 RESID 61 (R): CA 59.863 59.863 57.675 2.188 RESID 61 (R): CB 30.915 30.915 29.616 1.299 RESID 61 (R): H 7.902 7.902 7.291 0.611 RESID 62 (M): N 117.859 117.859 118.192 -0.333 RESID 62 (M): HA 4.263 4.263 3.953 0.310 RESID 62 (M): C 177.644 177.644 178.692 -1.048 RESID 62 (M): CA 57.474 57.474 59.205 -1.731 RESID 62 (M): CB 30.494 30.494 32.263 -1.768 RESID 62 (M): H 7.535 7.535 7.841 -0.306 RESID 63 (K): N 118.415 118.415 118.451 -0.036 RESID 63 (K): HA 4.132 4.132 3.997 0.135 RESID 63 (K): C 177.090 177.090 178.395 -1.305 RESID 63 (K): CA 57.615 57.615 58.797 -1.182 RESID 63 (K): CB 33.024 33.024 31.872 1.152 RESID 63 (K): H 7.426 7.426 7.696 -0.270 RESID 64 (M): N 117.987 117.987 115.888 2.099 RESID 64 (M): HA 4.271 4.271 4.349 -0.078 RESID 64 (M): C 176.223 176.223 176.524 -0.301 RESID 64 (M): CA 57.632 57.632 56.971 0.661 RESID 64 (M): H 7.538 7.538 7.235 0.303 RESID 65 (K): N 120.643 120.643 116.843 3.800 RESID 65 (K): HA 4.299 4.299 4.137 0.162 RESID 65 (K): C 175.950 175.950 177.643 -1.693 RESID 65 (K): CA 57.632 57.632 57.113 0.519 RESID 65 (K): CB 33.024 33.024 32.015 1.009 RESID 65 (K): H 7.930 7.930 7.598 0.332 RESID 66 (K): N 122.089 122.089 117.212 4.877 RESID 66 (K): HA 4.271 4.271 4.254 0.017 RESID 66 (K): C 176.302 176.302 176.809 -0.507 RESID 66 (K): CA 57.491 57.491 56.737 0.754 RESID 66 (K): CB 32.620 32.620 33.278 -0.658 RESID 66 (K): H 8.172 8.172 7.511 0.661 RESID 67 (M): N 119.918 119.918 119.360 0.558 RESID 67 (M): HA 4.765 4.765 4.433 0.332 RESID 67 (M): C 175.047 175.047 175.147 -0.100 RESID 67 (M): H 8.056 8.056 7.676 0.380 N HA C CA CB H RESID 3 (W): 3.885 0.334 -1.366 -1.073 0.407 0.209 RESID 4 (I): 6.831 0.158 0.187 0.184 -0.425 1.275 RESID 5 (H): 3.842 -0.111 1.165 1.094 1.252 0.468 RESID 6 (A): -0.531 -0.113 1.126 0.100 -0.414 0.302 RESID 7 (R): 0.088 -0.157 0.943 -0.784 -0.131 -0.195 RESID 9 (T): 1.068 -0.114 0.995 0.055 -0.333 -0.242 RESID 10 (R): 0.898 -0.007 1.179 -0.807 0.577 -0.344 RESID 11 (K): -2.059 -0.221 ----- 1.008 -0.863 -0.103 RESID 12 (K): 2.625 -0.108 -0.452 0.304 -0.186 -0.006 RESID 13 (R): 3.106 -0.155 1.101 -1.175 0.185 -0.299 RESID 14 (C): 3.758 -0.088 ----- -3.151 ----- -0.198 RESID 15 (P): ----- -0.183 -0.193 0.469 0.726 ----- RESID 16 (Y): -3.645 0.561 0.233 -2.327 1.560 -0.373 RESID 17 (T): -1.390 -0.173 -0.213 0.667 0.472 1.270 RESID 18 (K): 4.805 -0.139 0.272 1.533 0.399 0.158 RESID 19 (Y): -4.031 -0.043 -0.284 -0.331 -0.303 0.279 RESID 20 (Q): -1.246 -0.389 -0.968 0.445 -0.004 -0.086 RESID 21 (T): -1.790 -0.799 -1.070 2.135 0.079 0.808 RESID 22 (L): -0.951 -0.448 2.127 0.315 0.320 0.631 RESID 23 (E): 0.746 -0.311 0.683 0.146 1.499 0.025 RESID 24 (L): 4.329 -0.641 -0.971 1.062 -4.571 0.659 RESID 25 (E): 0.213 -0.196 0.658 0.869 -0.455 -0.493 RESID 26 (K): 0.585 -0.551 0.738 2.569 -0.008 -0.362 RESID 27 (E): -0.907 0.023 -0.384 0.551 -0.240 0.055 RESID 28 (F): 4.756 0.222 -1.585 0.783 0.560 1.087 RESID 29 (L): -2.968 -0.197 1.128 -0.739 1.185 -0.074 RESID 30 (F): -2.661 0.291 0.241 -1.276 0.618 -0.675 RESID 31 (N): -0.973 0.266 -2.894 -1.591 0.915 0.499 RESID 32 (M): 5.101 -0.656 -2.086 -0.730 -1.441 0.622 RESID 33 (Y): -1.552 0.174 0.946 -1.179 -0.825 0.070 RESID 34 (L): -2.189 -0.384 2.749 -1.075 -2.425 0.070 RESID 35 (T): -4.631 -0.387 0.688 -0.798 -0.108 -0.350 RESID 36 (R): -0.354 -0.213 0.981 0.761 -1.393 0.163 RESID 37 (D): -2.134 0.048 0.235 0.311 -0.426 0.581 RESID 38 (R): 0.551 -0.194 -0.455 -0.579 -0.194 0.380 RESID 39 (R): 0.285 -0.351 -1.811 0.672 0.090 0.992 RESID 40 (Y): -2.981 -0.058 0.644 1.477 -0.902 -0.353 RESID 41 (E): 1.692 0.157 -0.837 -1.430 0.696 -0.173 RESID 42 (V): 4.452 -0.457 -0.108 1.455 1.298 0.399 RESID 43 (A): -1.608 -0.576 0.008 1.459 -1.101 0.385 RESID 44 (R): -1.058 -0.206 2.176 0.395 -0.712 0.200 RESID 45 (V): 2.993 -0.352 1.330 0.516 0.559 0.598 RESID 46 (L): -3.014 0.102 0.812 0.209 0.320 0.575 RESID 47 (N): 5.233 0.004 -1.032 0.863 -0.429 0.045 RESID 48 (L): 3.608 0.306 -0.199 0.012 3.655 0.594 RESID 49 (T): -5.532 0.151 1.195 -0.702 -0.110 0.350 RESID 50 (E): -1.937 -0.444 -0.219 0.546 0.693 0.430 RESID 51 (R): 0.256 -0.252 -0.551 0.286 -0.013 -0.046 RESID 52 (Q): -0.909 -0.013 2.293 0.805 2.201 -0.526 RESID 53 (V): 2.079 0.196 -0.628 1.026 1.281 0.415 RESID 54 (K): 1.196 0.341 0.870 0.881 0.996 1.086 RESID 55 (I): -0.725 0.042 -0.374 -1.104 0.590 0.744 RESID 56 (W): -0.490 -0.306 2.482 1.824 -0.036 -0.040 RESID 57 (F): 0.356 0.169 0.291 2.380 0.364 1.021 RESID 58 (Q): -0.115 0.204 0.663 -0.051 -0.005 -0.119 RESID 59 (N): -0.130 -0.009 -0.199 0.222 -0.073 0.398 RESID 60 (R): 4.983 -0.466 0.887 -0.982 -0.991 0.564 RESID 61 (R): -1.748 0.078 0.716 2.188 1.299 0.611 RESID 62 (M): -0.333 0.310 -1.048 -1.731 -1.768 -0.306 RESID 63 (K): -0.036 0.135 -1.305 -1.182 1.152 -0.270 RESID 64 (M): 2.099 -0.078 -0.301 0.661 ----- 0.303 RESID 65 (K): 3.800 0.162 -1.693 0.519 1.009 0.332 RESID 66 (K): 4.877 0.017 -0.507 0.754 -0.658 0.661 RESID 67 (M): 0.558 0.332 -0.100 ----- ----- 0.380 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 64 Average Difference: -0.621 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 65 Average Difference: 0.089 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.313 ppm Count: 63 Average Difference: -0.057 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 64 Average Difference: -0.117 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 62 Average Difference: -0.113 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 64 Average Difference: -0.230 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 115.519 10.151 RESID 2 (N): HA 4.137 4.137 4.431 -0.294 RESID 2 (N): C 170.976 170.976 173.792 -2.816 RESID 2 (N): CA 53.812 53.812 54.085 -0.273 RESID 2 (N): CB 38.888 38.888 37.744 1.144 RESID 2 (N): H 7.926 7.926 8.819 -0.893 RESID 3 (W): N 122.562 122.562 116.987 5.575 RESID 3 (W): HA 4.762 4.762 4.688 0.074 RESID 3 (W): C 176.062 176.062 175.142 0.920 RESID 3 (W): CA 57.970 57.970 58.041 -0.071 RESID 3 (W): CB 29.629 29.629 30.208 -0.579 RESID 3 (W): H 7.920 7.920 7.754 0.166 RESID 4 (I): N 122.339 122.339 119.689 2.650 RESID 4 (I): HA 4.171 4.171 3.653 0.518 RESID 4 (I): C 175.825 175.825 175.710 0.115 RESID 4 (I): CA 61.409 61.409 63.297 -1.888 RESID 4 (I): CB 38.645 38.645 37.990 0.655 RESID 4 (I): H 7.893 7.893 7.901 -0.008 RESID 5 (H): N 122.699 122.699 114.247 8.452 RESID 5 (H): HA 4.528 4.528 4.504 0.024 RESID 5 (H): C 175.039 175.039 173.385 1.654 RESID 5 (H): CA 56.069 56.069 55.661 0.408 RESID 5 (H): CB 30.634 30.634 30.234 0.400 RESID 5 (H): H 8.015 8.015 7.904 0.111 RESID 6 (A): N 125.335 125.335 124.709 0.626 RESID 6 (A): HA 4.268 4.268 4.204 0.064 RESID 6 (A): C 177.735 177.735 178.613 -0.878 RESID 6 (A): CA 52.697 52.697 52.917 -0.220 RESID 6 (A): CB 19.253 19.253 18.995 0.258 RESID 6 (A): H 8.183 8.183 8.043 0.140 RESID 7 (R): N 120.137 120.137 124.704 -4.567 RESID 7 (R): HA 4.291 4.291 4.178 0.113 RESID 7 (R): C 176.556 176.556 176.498 0.058 RESID 7 (R): CA 56.226 56.226 56.133 0.093 RESID 7 (R): CB 30.933 30.933 30.631 0.302 RESID 7 (R): H 8.399 8.399 8.293 0.106 RESID 9 (T): N 115.696 115.696 117.419 -1.723 RESID 9 (T): HA 4.311 4.311 4.663 -0.352 RESID 9 (T): C 174.493 174.493 174.265 0.228 RESID 9 (T): CA 61.970 61.970 61.442 0.528 RESID 9 (T): CB 69.840 69.840 69.433 0.407 RESID 9 (T): H 8.081 8.081 8.385 -0.304 RESID 10 (R): N 123.599 123.599 126.464 -2.865 RESID 10 (R): HA 4.313 4.313 4.725 -0.412 RESID 10 (R): C 176.173 176.173 176.132 0.041 RESID 10 (R): CA 56.227 56.227 56.049 0.178 RESID 10 (R): CB 30.933 30.933 32.275 -1.342 RESID 10 (R): H 8.275 8.275 8.780 -0.505 RESID 11 (K): N 123.132 123.132 125.367 -2.235 RESID 11 (K): HA 4.298 4.298 4.375 -0.077 RESID 11 (K): CA 56.648 56.648 56.508 0.140 RESID 11 (K): CB 33.181 33.181 33.231 -0.050 RESID 11 (K): H 8.334 8.334 8.687 -0.353 RESID 12 (K): N 123.229 123.229 118.205 5.024 RESID 12 (K): HA 4.254 4.254 4.164 0.090 RESID 12 (K): C 176.124 176.124 176.291 -0.167 RESID 12 (K): CA 56.631 56.631 57.212 -0.581 RESID 12 (K): CB 33.164 33.164 32.280 0.884 RESID 12 (K): H 8.357 8.357 8.142 0.215 RESID 13 (R): N 123.166 123.166 120.537 2.629 RESID 13 (R): HA 4.317 4.317 4.508 -0.191 RESID 13 (R): C 175.831 175.831 174.780 1.051 RESID 13 (R): CA 56.210 56.210 57.479 -1.269 RESID 13 (R): CB 30.073 30.073 31.597 -1.524 RESID 13 (R): H 8.439 8.439 8.750 -0.311 RESID 14 (C): N 123.412 123.412 116.945 6.467 RESID 14 (C): HA 4.614 4.614 5.107 -0.493 RESID 14 (C): CA 56.771 56.771 55.673 1.098 RESID 14 (C): H 8.542 8.542 8.098 0.444 RESID 15 (P): HA 4.333 4.333 4.364 -0.031 RESID 15 (P): C 175.713 175.713 176.523 -0.810 RESID 15 (P): CA 63.798 63.798 63.261 0.537 RESID 15 (P): CB 32.040 32.040 31.607 0.433 RESID 16 (Y): N 116.961 116.961 119.245 -2.284 RESID 16 (Y): HA 4.925 4.925 4.522 0.403 RESID 16 (Y): C 176.803 176.803 175.005 1.798 RESID 16 (Y): CA 56.583 56.583 56.838 -0.255 RESID 16 (Y): CB 40.045 40.045 38.220 1.825 RESID 16 (Y): H 7.539 7.539 7.857 -0.318 RESID 17 (T): N 115.107 115.107 117.035 -1.928 RESID 17 (T): HA 4.469 4.469 4.494 -0.025 RESID 17 (T): C 175.593 175.593 175.395 0.198 RESID 17 (T): CA 60.987 60.987 60.092 0.895 RESID 17 (T): CB 71.240 71.240 70.680 0.560 RESID 17 (T): H 9.305 9.305 8.223 1.082 RESID 18 (K): N 123.297 123.297 120.664 2.633 RESID 18 (K): HA 4.091 4.091 4.084 0.007 RESID 18 (K): C 178.363 178.363 178.543 -0.180 RESID 18 (K): CA 60.004 60.004 59.857 0.147 RESID 18 (K): CB 32.040 32.040 32.117 -0.077 RESID 18 (K): H 8.990 8.990 8.961 0.029 RESID 19 (Y): N 118.372 118.372 119.010 -0.638 RESID 19 (Y): HA 4.171 4.171 4.143 0.028 RESID 19 (Y): C 176.959 176.959 177.636 -0.677 RESID 19 (Y): CA 61.409 61.409 62.041 -0.632 RESID 19 (Y): CB 38.802 38.802 38.468 0.334 RESID 19 (Y): H 8.334 8.334 7.754 0.580 RESID 20 (Q): N 116.238 116.238 117.257 -1.019 RESID 20 (Q): HA 3.536 3.536 3.974 -0.438 RESID 20 (Q): C 177.491 177.491 178.217 -0.726 RESID 20 (Q): CA 59.301 59.301 59.204 0.097 RESID 20 (Q): CB 28.105 28.105 28.014 0.091 RESID 20 (Q): H 7.771 7.771 8.388 -0.617 RESID 21 (T): N 112.943 112.943 114.489 -1.546 RESID 21 (T): HA 3.401 3.401 4.088 -0.687 RESID 21 (T): C 175.530 175.530 176.324 -0.794 RESID 21 (T): CA 67.451 67.451 65.356 2.095 RESID 21 (T): CB 68.856 68.856 68.863 -0.007 RESID 21 (T): H 8.468 8.468 8.053 0.415 RESID 22 (L): N 121.513 121.513 122.620 -1.107 RESID 22 (L): HA 3.979 3.979 4.372 -0.393 RESID 22 (L): C 180.452 180.452 178.279 2.173 RESID 22 (L): CA 58.036 58.036 57.710 0.326 RESID 22 (L): CB 41.877 41.877 41.482 0.395 RESID 22 (L): H 8.054 8.054 7.155 0.899 RESID 23 (E): N 118.464 118.464 118.358 0.106 RESID 23 (E): HA 3.836 3.836 3.982 -0.146 RESID 23 (E): C 179.824 179.824 179.258 0.566 RESID 23 (E): CA 58.598 58.598 59.438 -0.840 RESID 23 (E): CB 30.932 30.932 29.252 1.680 RESID 23 (E): H 7.732 7.732 7.643 0.089 RESID 24 (L): N 124.210 124.210 118.747 5.463 RESID 24 (L): HA 3.512 3.512 4.020 -0.508 RESID 24 (L): C 177.592 177.592 177.993 -0.401 RESID 24 (L): CA 58.458 58.458 57.755 0.703 RESID 24 (L): CB 37.520 37.520 42.054 -4.534 RESID 24 (L): H 8.335 8.335 7.462 0.873 RESID 25 (E): N 119.137 119.137 117.207 1.930 RESID 25 (E): HA 4.247 4.247 4.122 0.125 RESID 25 (E): C 179.021 179.021 179.071 -0.050 RESID 25 (E): CA 60.003 60.003 58.503 1.500 RESID 25 (E): CB 28.668 28.668 29.297 -0.629 RESID 25 (E): H 7.912 7.912 8.038 -0.126 RESID 26 (K): N 118.579 118.579 119.512 -0.933 RESID 26 (K): HA 3.917 3.917 4.267 -0.350 RESID 26 (K): C 179.351 179.351 178.585 0.766 RESID 26 (K): CA 60.003 60.003 57.919 2.084 RESID 26 (K): CB 32.602 32.602 32.039 0.562 RESID 26 (K): H 7.537 7.537 7.610 -0.073 RESID 27 (E): N 120.048 120.048 120.300 -0.252 RESID 27 (E): HA 4.145 4.145 4.124 0.021 RESID 27 (E): C 178.189 178.189 178.087 0.102 RESID 27 (E): CA 59.020 59.020 58.490 0.530 RESID 27 (E): CB 28.527 28.527 29.160 -0.633 RESID 27 (E): H 7.849 7.849 7.653 0.196 RESID 28 (F): N 122.074 122.074 120.834 1.240 RESID 28 (F): HA 4.358 4.358 4.159 0.199 RESID 28 (F): C 176.148 176.148 176.714 -0.566 RESID 28 (F): CA 61.830 61.830 60.212 1.618 RESID 28 (F): CB 39.347 39.347 38.936 0.411 RESID 28 (F): H 8.893 8.893 7.498 1.395 RESID 29 (L): N 115.649 115.649 119.929 -4.280 RESID 29 (L): HA 3.963 3.963 3.788 0.175 RESID 29 (L): C 179.362 179.362 178.157 1.205 RESID 29 (L): CA 56.350 56.350 57.218 -0.868 RESID 29 (L): CB 41.756 41.756 41.044 0.713 RESID 29 (L): H 7.919 7.919 7.679 0.240 RESID 30 (F): N 119.314 119.314 119.277 0.037 RESID 30 (F): HA 4.445 4.445 3.967 0.478 RESID 30 (F): C 176.451 176.451 177.106 -0.655 RESID 30 (F): CA 59.582 59.582 60.748 -1.166 RESID 30 (F): CB 39.628 39.628 38.836 0.792 RESID 30 (F): H 7.584 7.584 8.195 -0.611 RESID 31 (N): N 116.457 116.457 117.618 -1.161 RESID 31 (N): HA 4.592 4.592 4.141 0.451 RESID 31 (N): C 173.302 173.302 176.525 -3.223 RESID 31 (N): CA 53.961 53.961 55.372 -1.411 RESID 31 (N): CB 39.347 39.347 38.293 1.054 RESID 31 (N): H 8.375 8.375 7.886 0.489 RESID 32 (M): N 121.247 121.247 115.976 5.271 RESID 32 (M): HA 3.761 3.761 4.207 -0.446 RESID 32 (M): C 174.112 174.112 176.152 -2.040 RESID 32 (M): CA 57.474 57.474 56.709 0.765 RESID 32 (M): CB 33.586 33.586 33.565 0.021 RESID 32 (M): H 8.185 8.185 7.463 0.722 RESID 33 (Y): N 115.333 115.333 115.906 -0.573 RESID 33 (Y): HA 4.677 4.677 4.461 0.216 RESID 33 (Y): C 175.017 175.017 174.290 0.727 RESID 33 (Y): CA 57.193 57.193 58.083 -0.890 RESID 33 (Y): CB 40.190 40.190 40.969 -0.779 RESID 33 (Y): H 7.758 7.758 7.798 -0.040 RESID 34 (L): N 122.393 122.393 124.802 -2.409 RESID 34 (L): HA 4.592 4.592 4.842 -0.250 RESID 34 (L): C 178.373 178.373 175.476 2.897 RESID 34 (L): CA 53.961 53.961 53.902 0.059 RESID 34 (L): CB 43.844 43.844 45.116 -1.272 RESID 34 (L): H 8.293 8.293 8.216 0.077 RESID 35 (T): N 113.078 113.078 117.074 -3.996 RESID 35 (T): HA 4.445 4.445 4.742 -0.297 RESID 35 (T): C 175.115 175.115 175.581 -0.466 RESID 35 (T): CA 59.582 59.582 60.574 -0.992 RESID 35 (T): CB 70.823 70.823 70.821 0.002 RESID 35 (T): H 7.729 7.729 8.188 -0.459 RESID 36 (R): N 122.118 122.118 124.776 -2.658 RESID 36 (R): HA 3.829 3.829 4.137 -0.308 RESID 36 (R): C 178.596 178.596 177.655 0.941 RESID 36 (R): CA 60.144 60.144 59.430 0.714 RESID 36 (R): CB 29.089 29.089 30.337 -1.248 RESID 36 (R): H 8.951 8.951 8.938 0.013 RESID 37 (D): N 116.410 116.410 118.349 -1.939 RESID 37 (D): HA 4.426 4.426 4.457 -0.031 RESID 37 (D): C 178.603 178.603 178.318 0.285 RESID 37 (D): CA 57.755 57.755 57.568 0.187 RESID 37 (D): CB 40.190 40.190 40.508 -0.318 RESID 37 (D): H 8.454 8.454 7.803 0.651 RESID 38 (R): N 121.073 121.073 120.338 0.735 RESID 38 (R): HA 4.217 4.217 4.423 -0.206 RESID 38 (R): C 177.751 177.751 178.639 -0.888 RESID 38 (R): CA 57.614 57.614 58.689 -1.075 RESID 38 (R): CB 29.932 29.932 30.124 -0.192 RESID 38 (R): H 7.795 7.795 7.827 -0.032 RESID 39 (R): N 119.603 119.603 118.125 1.478 RESID 39 (R): HA 3.674 3.674 4.054 -0.380 RESID 39 (R): C 177.405 177.405 179.123 -1.718 RESID 39 (R): CA 60.285 60.285 59.527 0.758 RESID 39 (R): CB 30.073 30.073 30.051 0.022 RESID 39 (R): H 8.650 8.650 7.693 0.957 RESID 40 (Y): N 116.995 116.995 121.035 -4.040 RESID 40 (Y): HA 4.071 4.071 4.230 -0.159 RESID 40 (Y): C 177.632 177.632 176.802 0.830 RESID 40 (Y): CA 62.392 62.392 60.571 1.821 RESID 40 (Y): CB 37.801 37.801 38.683 -0.882 RESID 40 (Y): H 7.893 7.893 7.879 0.014 RESID 41 (E): N 120.324 120.324 118.872 1.452 RESID 41 (E): HA 4.139 4.139 3.714 0.425 RESID 41 (E): C 178.263 178.263 179.180 -0.917 RESID 41 (E): CA 58.036 58.036 59.332 -1.296 RESID 41 (E): CB 30.073 30.073 29.387 0.686 RESID 41 (E): H 7.687 7.687 8.116 -0.429 RESID 42 (V): N 120.030 120.030 115.265 4.765 RESID 42 (V): HA 3.521 3.521 3.830 -0.309 RESID 42 (V): C 177.248 177.248 177.481 -0.233 RESID 42 (V): CA 66.186 66.186 65.415 0.771 RESID 42 (V): CB 32.602 32.602 30.878 1.724 RESID 42 (V): H 8.675 8.675 8.373 0.302 RESID 43 (A): N 119.887 119.887 121.428 -1.541 RESID 43 (A): HA 3.568 3.568 4.137 -0.569 RESID 43 (A): C 179.037 179.037 179.315 -0.278 RESID 43 (A): CA 56.069 56.069 54.340 1.729 RESID 43 (A): CB 17.426 17.426 18.682 -1.256 RESID 43 (A): H 8.026 8.026 7.117 0.909 RESID 44 (R): N 116.238 116.238 116.985 -0.747 RESID 44 (R): HA 4.001 4.001 4.086 -0.085 RESID 44 (R): C 180.290 180.290 178.369 1.921 RESID 44 (R): CA 59.301 59.301 57.888 1.413 RESID 44 (R): CB 30.073 30.073 30.195 -0.122 RESID 44 (R): H 7.771 7.771 7.746 0.025 RESID 45 (V): N 118.391 118.391 115.262 3.129 RESID 45 (V): HA 3.810 3.810 4.143 -0.333 RESID 45 (V): C 177.986 177.986 176.807 1.179 RESID 45 (V): CA 65.203 65.203 64.661 0.542 RESID 45 (V): CB 32.602 32.602 32.067 0.535 RESID 45 (V): H 8.250 8.250 7.550 0.700 RESID 46 (L): N 116.008 116.008 119.368 -3.360 RESID 46 (L): HA 4.507 4.507 4.471 0.036 RESID 46 (L): C 176.657 176.657 175.930 0.727 RESID 46 (L): CA 54.664 54.664 54.389 0.275 RESID 46 (L): CB 42.175 42.175 42.002 0.173 RESID 46 (L): H 7.896 7.896 7.205 0.691 RESID 47 (N): N 117.881 117.881 112.672 5.209 RESID 47 (N): HA 4.441 4.441 4.441 0.000 RESID 47 (N): C 173.788 173.788 174.782 -0.994 RESID 47 (N): CA 54.804 54.804 54.193 0.611 RESID 47 (N): CB 36.818 36.818 36.663 0.156 RESID 47 (N): H 7.992 7.992 8.040 -0.048 RESID 48 (L): N 119.211 119.211 115.493 3.718 RESID 48 (L): HA 4.877 4.877 4.669 0.208 RESID 48 (L): C 176.505 176.505 176.570 -0.065 RESID 48 (L): CA 52.832 52.832 53.157 -0.325 RESID 48 (L): CB 47.919 47.919 44.525 3.394 RESID 48 (L): H 8.517 8.517 7.874 0.643 RESID 49 (T): N 109.223 109.223 113.917 -4.694 RESID 49 (T): HA 4.648 4.648 4.684 -0.036 RESID 49 (T): C 176.663 176.663 175.696 0.967 RESID 49 (T): CA 60.566 60.566 60.792 -0.226 RESID 49 (T): CB 70.824 70.824 70.359 0.465 RESID 49 (T): H 8.694 8.694 8.159 0.535 RESID 50 (E): N 121.200 121.200 122.646 -1.446 RESID 50 (E): HA 3.653 3.653 4.314 -0.661 RESID 50 (E): C 178.500 178.500 178.814 -0.314 RESID 50 (E): CA 60.987 60.987 60.420 0.567 RESID 50 (E): CB 29.932 29.932 29.929 0.003 RESID 50 (E): H 9.184 9.184 8.932 0.252 RESID 51 (R): N 119.168 119.168 117.795 1.373 RESID 51 (R): HA 4.003 4.003 4.245 -0.242 RESID 51 (R): C 177.979 177.979 178.395 -0.416 RESID 51 (R): CA 59.301 59.301 58.750 0.551 RESID 51 (R): CB 30.073 30.073 29.842 0.231 RESID 51 (R): H 8.220 8.220 8.668 -0.448 RESID 52 (Q): N 117.548 117.548 120.634 -3.086 RESID 52 (Q): HA 4.089 4.089 4.091 -0.002 RESID 52 (Q): C 180.689 180.689 178.130 2.559 RESID 52 (Q): CA 59.863 59.863 59.608 0.255 RESID 52 (Q): CB 30.213 30.213 28.371 1.842 RESID 52 (Q): H 8.029 8.029 8.429 -0.400 RESID 53 (V): N 121.408 121.408 118.733 2.675 RESID 53 (V): HA 3.813 3.813 3.773 0.040 RESID 53 (V): C 176.662 176.662 177.275 -0.613 RESID 53 (V): CA 68.154 68.154 65.599 2.555 RESID 53 (V): CB 32.602 32.602 31.761 0.841 RESID 53 (V): H 8.004 8.004 7.737 0.267 RESID 54 (K): N 121.266 121.266 120.152 1.114 RESID 54 (K): HA 4.247 4.247 4.068 0.179 RESID 54 (K): C 179.996 179.996 179.131 0.865 RESID 54 (K): CA 60.004 60.004 59.787 0.217 RESID 54 (K): CB 32.602 32.602 32.383 0.219 RESID 54 (K): H 8.527 8.527 7.437 1.090 RESID 55 (I): N 119.453 119.453 120.221 -0.768 RESID 55 (I): HA 3.860 3.860 3.934 -0.074 RESID 55 (I): C 177.548 177.548 178.219 -0.671 RESID 55 (I): CA 63.938 63.938 65.160 -1.222 RESID 55 (I): CB 38.223 38.223 37.862 0.361 RESID 55 (I): H 8.748 8.748 8.315 0.433 RESID 56 (W): N 122.220 122.220 121.985 0.235 RESID 56 (W): HA 3.907 3.907 4.205 -0.298 RESID 56 (W): C 180.094 180.094 178.005 2.089 RESID 56 (W): CA 63.938 63.938 61.487 2.451 RESID 56 (W): CB 29.370 29.370 29.477 -0.107 RESID 56 (W): H 8.076 8.076 8.239 -0.163 RESID 57 (F): N 119.464 119.464 118.830 0.634 RESID 57 (F): HA 3.860 3.860 3.862 -0.002 RESID 57 (F): C 177.749 177.749 177.431 0.318 RESID 57 (F): CA 63.938 63.938 61.257 2.681 RESID 57 (F): CB 39.628 39.628 39.448 0.180 RESID 57 (F): H 8.859 8.859 7.888 0.971 RESID 58 (Q): N 118.649 118.649 119.619 -0.970 RESID 58 (Q): HA 4.003 4.003 3.845 0.158 RESID 58 (Q): C 178.888 178.888 178.181 0.707 RESID 58 (Q): CA 59.301 59.301 59.454 -0.153 RESID 58 (Q): CB 28.667 28.667 28.542 0.125 RESID 58 (Q): H 8.240 8.240 8.252 -0.012 RESID 59 (N): N 118.104 118.104 117.926 0.178 RESID 59 (N): HA 4.317 4.317 4.236 0.081 RESID 59 (N): C 177.504 177.504 177.296 0.208 RESID 59 (N): CA 56.210 56.210 56.468 -0.258 RESID 59 (N): CB 37.801 37.801 38.029 -0.228 RESID 59 (N): H 8.320 8.320 7.765 0.555 RESID 60 (R): N 122.957 122.957 119.413 3.544 RESID 60 (R): HA 3.396 3.396 3.702 -0.306 RESID 60 (R): C 179.229 179.229 178.376 0.853 RESID 60 (R): CA 56.631 56.631 58.968 -2.337 RESID 60 (R): CB 28.387 28.387 29.844 -1.457 RESID 60 (R): H 8.113 8.113 7.321 0.792 RESID 61 (R): N 117.860 117.860 118.771 -0.911 RESID 61 (R): HA 4.089 4.089 4.052 0.037 RESID 61 (R): C 178.883 178.883 178.390 0.493 RESID 61 (R): CA 59.863 59.863 57.967 1.896 RESID 61 (R): CB 30.915 30.915 29.959 0.956 RESID 61 (R): H 7.902 7.902 7.510 0.392 RESID 62 (M): N 117.859 117.859 118.416 -0.557 RESID 62 (M): HA 4.263 4.263 4.012 0.251 RESID 62 (M): C 177.644 177.644 178.801 -1.157 RESID 62 (M): CA 57.474 57.474 59.034 -1.560 RESID 62 (M): CB 30.494 30.494 32.372 -1.878 RESID 62 (M): H 7.535 7.535 8.072 -0.537 RESID 63 (K): N 118.415 118.415 119.165 -0.750 RESID 63 (K): HA 4.132 4.132 4.005 0.127 RESID 63 (K): C 177.090 177.090 178.914 -1.824 RESID 63 (K): CA 57.615 57.615 58.804 -1.189 RESID 63 (K): CB 33.024 33.024 31.787 1.237 RESID 63 (K): H 7.426 7.426 8.235 -0.809 RESID 64 (M): N 117.987 117.987 116.886 1.101 RESID 64 (M): HA 4.271 4.271 4.377 -0.106 RESID 64 (M): C 176.223 176.223 177.337 -1.114 RESID 64 (M): CA 57.632 57.632 57.486 0.146 RESID 64 (M): H 7.538 7.538 7.559 -0.021 RESID 65 (K): N 120.643 120.643 117.917 2.726 RESID 65 (K): HA 4.299 4.299 4.363 -0.064 RESID 65 (K): C 175.950 175.950 176.737 -0.787 RESID 65 (K): CA 57.632 57.632 56.349 1.283 RESID 65 (K): CB 33.024 33.024 31.601 1.423 RESID 65 (K): H 7.930 7.930 7.705 0.225 RESID 66 (K): N 122.089 122.089 118.106 3.983 RESID 66 (K): HA 4.271 4.271 4.476 -0.205 RESID 66 (K): C 176.302 176.302 175.276 1.026 RESID 66 (K): CA 57.491 57.491 55.470 2.021 RESID 66 (K): CB 32.620 32.620 33.096 -0.476 RESID 66 (K): H 8.172 8.172 7.353 0.819 RESID 67 (M): N 119.918 119.918 121.287 -1.369 RESID 67 (M): HA 4.765 4.765 4.364 0.401 RESID 67 (M): C 175.047 175.047 174.964 0.083 RESID 67 (M): H 8.056 8.056 7.480 0.576 N HA C CA CB H RESID 3 (W): 5.575 0.074 0.920 -0.071 -0.579 0.166 RESID 4 (I): 2.650 0.518 0.115 -1.888 0.655 -0.008 RESID 5 (H): 8.452 0.024 1.654 0.408 0.400 0.111 RESID 6 (A): 0.626 0.064 -0.878 -0.220 0.258 0.140 RESID 7 (R): -4.567 0.113 0.058 0.093 0.302 0.106 RESID 9 (T): -1.723 -0.352 0.228 0.528 0.407 -0.304 RESID 10 (R): -2.865 -0.412 0.041 0.178 -1.342 -0.505 RESID 11 (K): -2.235 -0.077 ----- 0.140 -0.050 -0.353 RESID 12 (K): 5.024 0.090 -0.167 -0.581 0.884 0.215 RESID 13 (R): 2.629 -0.191 1.051 -1.269 -1.524 -0.311 RESID 14 (C): 6.467 -0.493 ----- 1.098 ----- 0.444 RESID 15 (P): ----- -0.031 -0.810 0.537 0.433 ----- RESID 16 (Y): -2.284 0.403 1.798 -0.255 1.825 -0.318 RESID 17 (T): -1.928 -0.025 0.198 0.895 0.560 1.082 RESID 18 (K): 2.633 0.007 -0.180 0.147 -0.077 0.029 RESID 19 (Y): -0.638 0.028 -0.677 -0.632 0.334 0.580 RESID 20 (Q): -1.019 -0.438 -0.726 0.097 0.091 -0.617 RESID 21 (T): -1.546 -0.687 -0.794 2.095 -0.007 0.415 RESID 22 (L): -1.107 -0.393 2.173 0.326 0.395 0.899 RESID 23 (E): 0.106 -0.146 0.566 -0.840 1.680 0.089 RESID 24 (L): 5.463 -0.508 -0.401 0.703 -4.534 0.873 RESID 25 (E): 1.930 0.125 -0.050 1.500 -0.629 -0.126 RESID 26 (K): -0.933 -0.350 0.766 2.084 0.562 -0.073 RESID 27 (E): -0.252 0.021 0.102 0.530 -0.633 0.196 RESID 28 (F): 1.240 0.199 -0.566 1.618 0.411 1.395 RESID 29 (L): -4.280 0.175 1.205 -0.868 0.713 0.240 RESID 30 (F): 0.037 0.478 -0.655 -1.166 0.792 -0.611 RESID 31 (N): -1.161 0.451 -3.223 -1.411 1.054 0.489 RESID 32 (M): 5.271 -0.446 -2.040 0.765 0.021 0.722 RESID 33 (Y): -0.573 0.216 0.727 -0.890 -0.779 -0.040 RESID 34 (L): -2.409 -0.250 2.897 0.059 -1.272 0.077 RESID 35 (T): -3.996 -0.297 -0.466 -0.992 0.002 -0.459 RESID 36 (R): -2.658 -0.308 0.941 0.714 -1.248 0.013 RESID 37 (D): -1.939 -0.031 0.285 0.187 -0.318 0.651 RESID 38 (R): 0.735 -0.206 -0.888 -1.075 -0.192 -0.032 RESID 39 (R): 1.478 -0.380 -1.718 0.758 0.022 0.957 RESID 40 (Y): -4.040 -0.159 0.830 1.821 -0.882 0.014 RESID 41 (E): 1.452 0.425 -0.917 -1.296 0.686 -0.429 RESID 42 (V): 4.765 -0.309 -0.233 0.771 1.724 0.302 RESID 43 (A): -1.541 -0.569 -0.278 1.729 -1.256 0.909 RESID 44 (R): -0.747 -0.085 1.921 1.413 -0.122 0.025 RESID 45 (V): 3.129 -0.333 1.179 0.542 0.535 0.700 RESID 46 (L): -3.360 0.036 0.727 0.275 0.173 0.691 RESID 47 (N): 5.209 0.000 -0.994 0.611 0.156 -0.048 RESID 48 (L): 3.718 0.208 -0.065 -0.325 3.394 0.643 RESID 49 (T): -4.694 -0.036 0.967 -0.226 0.465 0.535 RESID 50 (E): -1.446 -0.661 -0.314 0.567 0.003 0.252 RESID 51 (R): 1.373 -0.242 -0.416 0.551 0.231 -0.448 RESID 52 (Q): -3.086 -0.002 2.559 0.255 1.842 -0.400 RESID 53 (V): 2.675 0.040 -0.613 2.555 0.841 0.267 RESID 54 (K): 1.114 0.179 0.865 0.217 0.219 1.090 RESID 55 (I): -0.768 -0.074 -0.671 -1.222 0.361 0.433 RESID 56 (W): 0.235 -0.298 2.089 2.451 -0.107 -0.163 RESID 57 (F): 0.634 -0.002 0.318 2.681 0.180 0.971 RESID 58 (Q): -0.970 0.158 0.707 -0.153 0.125 -0.012 RESID 59 (N): 0.178 0.081 0.208 -0.258 -0.228 0.555 RESID 60 (R): 3.544 -0.306 0.853 -2.337 -1.457 0.792 RESID 61 (R): -0.911 0.037 0.493 1.896 0.956 0.392 RESID 62 (M): -0.557 0.251 -1.157 -1.560 -1.878 -0.537 RESID 63 (K): -0.750 0.127 -1.824 -1.189 1.237 -0.809 RESID 64 (M): 1.101 -0.106 -1.114 0.146 ----- -0.021 RESID 65 (K): 2.726 -0.064 -0.787 1.283 1.423 0.225 RESID 66 (K): 3.983 -0.205 1.026 2.021 -0.476 0.819 RESID 67 (M): -1.369 0.401 0.083 ----- ----- 0.576 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 64 Average Difference: -0.530 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 65 Average Difference: 0.074 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 63 Average Difference: -0.065 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 64 Average Difference: -0.254 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 62 Average Difference: -0.127 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 64 Average Difference: -0.196 +/- 0.510 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 117.285 8.385 RESID 2 (N): HA 4.137 4.137 5.253 -1.116 RESID 2 (N): C 170.976 170.976 175.822 -4.846 RESID 2 (N): CA 53.812 53.812 51.788 2.023 RESID 2 (N): CB 38.888 38.888 40.216 -1.328 RESID 2 (N): H 7.926 7.926 8.083 -0.157 RESID 3 (W): N 122.562 122.562 119.251 3.311 RESID 3 (W): HA 4.762 4.762 4.874 -0.112 RESID 3 (W): C 176.062 176.062 175.385 0.677 RESID 3 (W): CA 57.970 57.970 58.146 -0.176 RESID 3 (W): CB 29.629 29.629 29.165 0.464 RESID 3 (W): H 7.920 7.920 8.892 -0.972 RESID 4 (I): N 122.339 122.339 117.598 4.741 RESID 4 (I): HA 4.171 4.171 3.873 0.298 RESID 4 (I): C 175.825 175.825 175.889 -0.064 RESID 4 (I): CA 61.409 61.409 60.520 0.889 RESID 4 (I): CB 38.645 38.645 37.633 1.012 RESID 4 (I): H 7.893 7.893 7.412 0.481 RESID 5 (H): N 122.699 122.699 117.222 5.477 RESID 5 (H): HA 4.528 4.528 4.528 0.000 RESID 5 (H): C 175.039 175.039 175.268 -0.229 RESID 5 (H): CA 56.069 56.069 56.410 -0.341 RESID 5 (H): CB 30.634 30.634 29.855 0.779 RESID 5 (H): H 8.015 8.015 8.006 0.009 RESID 6 (A): N 125.335 125.335 122.647 2.688 RESID 6 (A): HA 4.268 4.268 4.406 -0.138 RESID 6 (A): C 177.735 177.735 176.280 1.455 RESID 6 (A): CA 52.697 52.697 52.204 0.493 RESID 6 (A): CB 19.253 19.253 20.125 -0.872 RESID 6 (A): H 8.183 8.183 7.371 0.812 RESID 7 (R): N 120.137 120.137 121.691 -1.554 RESID 7 (R): HA 4.291 4.291 4.716 -0.425 RESID 7 (R): C 176.556 176.556 175.353 1.203 RESID 7 (R): CA 56.226 56.226 54.638 1.588 RESID 7 (R): CB 30.933 30.933 32.745 -1.812 RESID 7 (R): H 8.399 8.399 8.442 -0.043 RESID 9 (T): N 115.696 115.696 118.055 -2.359 RESID 9 (T): HA 4.311 4.311 4.399 -0.088 RESID 9 (T): C 174.493 174.493 173.568 0.925 RESID 9 (T): CA 61.970 61.970 62.641 -0.671 RESID 9 (T): CB 69.840 69.840 69.024 0.816 RESID 9 (T): H 8.081 8.081 8.350 -0.269 RESID 10 (R): N 123.599 123.599 120.030 3.569 RESID 10 (R): HA 4.313 4.313 4.089 0.224 RESID 10 (R): C 176.173 176.173 174.854 1.319 RESID 10 (R): CA 56.227 56.227 57.013 -0.786 RESID 10 (R): CB 30.933 30.933 28.849 2.084 RESID 10 (R): H 8.275 8.275 8.500 -0.225 RESID 11 (K): N 123.132 123.132 120.982 2.150 RESID 11 (K): HA 4.298 4.298 4.410 -0.112 RESID 11 (K): CA 56.648 56.648 56.400 0.248 RESID 11 (K): CB 33.181 33.181 34.018 -0.837 RESID 11 (K): H 8.334 8.334 8.272 0.062 RESID 12 (K): N 123.229 123.229 120.280 2.949 RESID 12 (K): HA 4.254 4.254 4.644 -0.390 RESID 12 (K): C 176.124 176.124 175.828 0.296 RESID 12 (K): CA 56.631 56.631 55.303 1.328 RESID 12 (K): CB 33.164 33.164 34.377 -1.213 RESID 12 (K): H 8.357 8.357 7.628 0.729 RESID 13 (R): N 123.166 123.166 118.877 4.289 RESID 13 (R): HA 4.317 4.317 4.249 0.068 RESID 13 (R): C 175.831 175.831 176.082 -0.251 RESID 13 (R): CA 56.210 56.210 57.900 -1.690 RESID 13 (R): CB 30.073 30.073 30.382 -0.309 RESID 13 (R): H 8.439 8.439 8.679 -0.240 RESID 14 (C): N 123.412 123.412 115.244 8.168 RESID 14 (C): HA 4.614 4.614 4.689 -0.075 RESID 14 (C): CA 56.771 56.771 55.426 1.345 RESID 14 (C): H 8.542 8.542 7.723 0.819 RESID 15 (P): HA 4.333 4.333 4.258 0.075 RESID 15 (P): C 175.713 175.713 176.197 -0.484 RESID 15 (P): CA 63.798 63.798 63.783 0.015 RESID 15 (P): CB 32.040 32.040 31.666 0.374 RESID 16 (Y): N 116.961 116.961 118.653 -1.692 RESID 16 (Y): HA 4.925 4.925 4.653 0.272 RESID 16 (Y): C 176.803 176.803 174.978 1.825 RESID 16 (Y): CA 56.583 56.583 56.748 -0.165 RESID 16 (Y): CB 40.045 40.045 37.992 2.053 RESID 16 (Y): H 7.539 7.539 7.420 0.119 RESID 17 (T): N 115.107 115.107 116.976 -1.869 RESID 17 (T): HA 4.469 4.469 4.584 -0.115 RESID 17 (T): C 175.593 175.593 176.015 -0.422 RESID 17 (T): CA 60.987 60.987 60.037 0.950 RESID 17 (T): CB 71.240 71.240 71.077 0.163 RESID 17 (T): H 9.305 9.305 8.284 1.021 RESID 18 (K): N 123.297 123.297 121.078 2.219 RESID 18 (K): HA 4.091 4.091 4.082 0.009 RESID 18 (K): C 178.363 178.363 178.561 -0.198 RESID 18 (K): CA 60.004 60.004 59.284 0.720 RESID 18 (K): CB 32.040 32.040 31.947 0.093 RESID 18 (K): H 8.990 8.990 8.853 0.137 RESID 19 (Y): N 118.372 118.372 121.294 -2.922 RESID 19 (Y): HA 4.171 4.171 4.127 0.044 RESID 19 (Y): C 176.959 176.959 177.498 -0.539 RESID 19 (Y): CA 61.409 61.409 61.831 -0.422 RESID 19 (Y): CB 38.802 38.802 38.513 0.289 RESID 19 (Y): H 8.334 8.334 7.764 0.570 RESID 20 (Q): N 116.238 116.238 117.085 -0.847 RESID 20 (Q): HA 3.536 3.536 3.948 -0.412 RESID 20 (Q): C 177.491 177.491 178.429 -0.938 RESID 20 (Q): CA 59.301 59.301 59.193 0.108 RESID 20 (Q): CB 28.105 28.105 27.974 0.131 RESID 20 (Q): H 7.771 7.771 7.862 -0.091 RESID 21 (T): N 112.943 112.943 114.924 -1.981 RESID 21 (T): HA 3.401 3.401 4.051 -0.650 RESID 21 (T): C 175.530 175.530 176.665 -1.135 RESID 21 (T): CA 67.451 67.451 65.451 2.000 RESID 21 (T): CB 68.856 68.856 68.795 0.061 RESID 21 (T): H 8.468 8.468 7.737 0.731 RESID 22 (L): N 121.513 121.513 121.790 -0.277 RESID 22 (L): HA 3.979 3.979 4.524 -0.545 RESID 22 (L): C 180.452 180.452 178.093 2.359 RESID 22 (L): CA 58.036 58.036 57.850 0.186 RESID 22 (L): CB 41.877 41.877 41.569 0.308 RESID 22 (L): H 8.054 8.054 7.492 0.562 RESID 23 (E): N 118.464 118.464 118.021 0.443 RESID 23 (E): HA 3.836 3.836 4.124 -0.288 RESID 23 (E): C 179.824 179.824 179.152 0.672 RESID 23 (E): CA 58.598 58.598 58.421 0.177 RESID 23 (E): CB 30.932 30.932 29.175 1.757 RESID 23 (E): H 7.732 7.732 7.718 0.014 RESID 24 (L): N 124.210 124.210 120.119 4.091 RESID 24 (L): HA 3.512 3.512 4.241 -0.729 RESID 24 (L): C 177.592 177.592 178.956 -1.364 RESID 24 (L): CA 58.458 58.458 57.313 1.145 RESID 24 (L): CB 37.520 37.520 41.604 -4.084 RESID 24 (L): H 8.335 8.335 7.499 0.836 RESID 25 (E): N 119.137 119.137 118.069 1.068 RESID 25 (E): HA 4.247 4.247 4.063 0.184 RESID 25 (E): C 179.021 179.021 178.145 0.876 RESID 25 (E): CA 60.003 60.003 58.918 1.085 RESID 25 (E): CB 28.668 28.668 29.119 -0.451 RESID 25 (E): H 7.912 7.912 8.282 -0.370 RESID 26 (K): N 118.579 118.579 118.010 0.569 RESID 26 (K): HA 3.917 3.917 4.372 -0.455 RESID 26 (K): C 179.351 179.351 178.806 0.545 RESID 26 (K): CA 60.003 60.003 58.264 1.739 RESID 26 (K): CB 32.602 32.602 32.796 -0.194 RESID 26 (K): H 7.537 7.537 7.591 -0.054 RESID 27 (E): N 120.048 120.048 121.043 -0.995 RESID 27 (E): HA 4.145 4.145 4.142 0.003 RESID 27 (E): C 178.189 178.189 178.428 -0.239 RESID 27 (E): CA 59.020 59.020 58.215 0.805 RESID 27 (E): CB 28.527 28.527 29.004 -0.477 RESID 27 (E): H 7.849 7.849 7.718 0.131 RESID 28 (F): N 122.074 122.074 120.608 1.466 RESID 28 (F): HA 4.358 4.358 4.399 -0.041 RESID 28 (F): C 176.148 176.148 176.721 -0.573 RESID 28 (F): CA 61.830 61.830 60.648 1.182 RESID 28 (F): CB 39.347 39.347 39.146 0.201 RESID 28 (F): H 8.893 8.893 7.782 1.111 RESID 29 (L): N 115.649 115.649 117.604 -1.955 RESID 29 (L): HA 3.963 3.963 4.106 -0.143 RESID 29 (L): C 179.362 179.362 177.517 1.845 RESID 29 (L): CA 56.350 56.350 56.397 -0.047 RESID 29 (L): CB 41.756 41.756 40.211 1.545 RESID 29 (L): H 7.919 7.919 7.732 0.187 RESID 30 (F): N 119.314 119.314 117.371 1.943 RESID 30 (F): HA 4.445 4.445 4.234 0.211 RESID 30 (F): C 176.451 176.451 175.929 0.522 RESID 30 (F): CA 59.582 59.582 58.203 1.379 RESID 30 (F): CB 39.628 39.628 37.748 1.880 RESID 30 (F): H 7.584 7.584 8.014 -0.430 RESID 31 (N): N 116.457 116.457 117.728 -1.271 RESID 31 (N): HA 4.592 4.592 3.746 0.846 RESID 31 (N): C 173.302 173.302 175.803 -2.501 RESID 31 (N): CA 53.961 53.961 54.488 -0.527 RESID 31 (N): CB 39.347 39.347 38.033 1.314 RESID 31 (N): H 8.375 8.375 7.059 1.316 RESID 32 (M): N 121.247 121.247 116.668 4.579 RESID 32 (M): HA 3.761 3.761 4.297 -0.536 RESID 32 (M): C 174.112 174.112 176.034 -1.922 RESID 32 (M): CA 57.474 57.474 56.199 1.275 RESID 32 (M): CB 33.586 33.586 34.185 -0.599 RESID 32 (M): H 8.185 8.185 7.488 0.697 RESID 33 (Y): N 115.333 115.333 117.375 -2.042 RESID 33 (Y): HA 4.677 4.677 4.620 0.057 RESID 33 (Y): C 175.017 175.017 174.214 0.803 RESID 33 (Y): CA 57.193 57.193 57.935 -0.742 RESID 33 (Y): CB 40.190 40.190 40.720 -0.530 RESID 33 (Y): H 7.758 7.758 7.674 0.084 RESID 34 (L): N 122.393 122.393 125.721 -3.328 RESID 34 (L): HA 4.592 4.592 4.729 -0.137 RESID 34 (L): C 178.373 178.373 175.987 2.386 RESID 34 (L): CA 53.961 53.961 54.909 -0.948 RESID 34 (L): CB 43.844 43.844 44.275 -0.431 RESID 34 (L): H 8.293 8.293 8.420 -0.127 RESID 35 (T): N 113.078 113.078 118.627 -5.549 RESID 35 (T): HA 4.445 4.445 4.680 -0.235 RESID 35 (T): C 175.115 175.115 174.480 0.635 RESID 35 (T): CA 59.582 59.582 59.769 -0.187 RESID 35 (T): CB 70.823 70.823 70.270 0.553 RESID 35 (T): H 7.729 7.729 8.274 -0.545 RESID 36 (R): N 122.118 122.118 122.243 -0.125 RESID 36 (R): HA 3.829 3.829 4.007 -0.178 RESID 36 (R): C 178.596 178.596 177.880 0.716 RESID 36 (R): CA 60.144 60.144 59.116 1.028 RESID 36 (R): CB 29.089 29.089 30.425 -1.336 RESID 36 (R): H 8.951 8.951 8.835 0.116 RESID 37 (D): N 116.410 116.410 119.117 -2.707 RESID 37 (D): HA 4.426 4.426 4.441 -0.015 RESID 37 (D): C 178.603 178.603 178.719 -0.116 RESID 37 (D): CA 57.755 57.755 57.853 -0.098 RESID 37 (D): CB 40.190 40.190 40.467 -0.277 RESID 37 (D): H 8.454 8.454 7.823 0.631 RESID 38 (R): N 121.073 121.073 119.865 1.208 RESID 38 (R): HA 4.217 4.217 4.486 -0.269 RESID 38 (R): C 177.751 177.751 178.457 -0.706 RESID 38 (R): CA 57.614 57.614 58.197 -0.583 RESID 38 (R): CB 29.932 29.932 30.279 -0.347 RESID 38 (R): H 7.795 7.795 7.786 0.009 RESID 39 (R): N 119.603 119.603 118.991 0.612 RESID 39 (R): HA 3.674 3.674 4.054 -0.380 RESID 39 (R): C 177.405 177.405 179.188 -1.783 RESID 39 (R): CA 60.285 60.285 59.425 0.860 RESID 39 (R): CB 30.073 30.073 29.982 0.091 RESID 39 (R): H 8.650 8.650 7.598 1.052 RESID 40 (Y): N 116.995 116.995 120.582 -3.587 RESID 40 (Y): HA 4.071 4.071 4.196 -0.125 RESID 40 (Y): C 177.632 177.632 176.895 0.737 RESID 40 (Y): CA 62.392 62.392 60.441 1.951 RESID 40 (Y): CB 37.801 37.801 38.629 -0.828 RESID 40 (Y): H 7.893 7.893 8.027 -0.134 RESID 41 (E): N 120.324 120.324 118.710 1.614 RESID 41 (E): HA 4.139 4.139 3.723 0.416 RESID 41 (E): C 178.263 178.263 178.968 -0.705 RESID 41 (E): CA 58.036 58.036 59.271 -1.235 RESID 41 (E): CB 30.073 30.073 29.326 0.747 RESID 41 (E): H 7.687 7.687 7.809 -0.122 RESID 42 (V): N 120.030 120.030 115.852 4.178 RESID 42 (V): HA 3.521 3.521 4.103 -0.582 RESID 42 (V): C 177.248 177.248 177.414 -0.166 RESID 42 (V): CA 66.186 66.186 64.837 1.349 RESID 42 (V): CB 32.602 32.602 31.383 1.219 RESID 42 (V): H 8.675 8.675 8.314 0.361 RESID 43 (A): N 119.887 119.887 121.837 -1.950 RESID 43 (A): HA 3.568 3.568 4.132 -0.564 RESID 43 (A): C 179.037 179.037 179.098 -0.061 RESID 43 (A): CA 56.069 56.069 54.507 1.562 RESID 43 (A): CB 17.426 17.426 18.577 -1.151 RESID 43 (A): H 8.026 8.026 7.174 0.852 RESID 44 (R): N 116.238 116.238 117.472 -1.234 RESID 44 (R): HA 4.001 4.001 4.084 -0.083 RESID 44 (R): C 180.290 180.290 178.344 1.946 RESID 44 (R): CA 59.301 59.301 58.740 0.561 RESID 44 (R): CB 30.073 30.073 30.565 -0.492 RESID 44 (R): H 7.771 7.771 7.548 0.223 RESID 45 (V): N 118.391 118.391 114.494 3.897 RESID 45 (V): HA 3.810 3.810 4.054 -0.244 RESID 45 (V): C 177.986 177.986 176.813 1.173 RESID 45 (V): CA 65.203 65.203 65.155 0.048 RESID 45 (V): CB 32.602 32.602 32.258 0.344 RESID 45 (V): H 8.250 8.250 7.489 0.761 RESID 46 (L): N 116.008 116.008 119.527 -3.519 RESID 46 (L): HA 4.507 4.507 4.414 0.093 RESID 46 (L): C 176.657 176.657 176.992 -0.335 RESID 46 (L): CA 54.664 54.664 54.537 0.127 RESID 46 (L): CB 42.175 42.175 42.262 -0.087 RESID 46 (L): H 7.896 7.896 7.532 0.364 RESID 47 (N): N 117.881 117.881 112.488 5.393 RESID 47 (N): HA 4.441 4.441 4.304 0.137 RESID 47 (N): C 173.788 173.788 174.441 -0.653 RESID 47 (N): CA 54.804 54.804 54.395 0.409 RESID 47 (N): CB 36.818 36.818 36.117 0.701 RESID 47 (N): H 7.992 7.992 7.850 0.142 RESID 48 (L): N 119.211 119.211 115.638 3.573 RESID 48 (L): HA 4.877 4.877 4.640 0.237 RESID 48 (L): C 176.505 176.505 176.128 0.377 RESID 48 (L): CA 52.832 52.832 52.845 -0.013 RESID 48 (L): CB 47.919 47.919 43.907 4.012 RESID 48 (L): H 8.517 8.517 7.954 0.563 RESID 49 (T): N 109.223 109.223 113.845 -4.622 RESID 49 (T): HA 4.648 4.648 4.605 0.043 RESID 49 (T): C 176.663 176.663 175.676 0.987 RESID 49 (T): CA 60.566 60.566 60.482 0.084 RESID 49 (T): CB 70.824 70.824 70.558 0.265 RESID 49 (T): H 8.694 8.694 8.119 0.575 RESID 50 (E): N 121.200 121.200 123.593 -2.393 RESID 50 (E): HA 3.653 3.653 4.169 -0.516 RESID 50 (E): C 178.500 178.500 178.511 -0.011 RESID 50 (E): CA 60.987 60.987 60.130 0.857 RESID 50 (E): CB 29.932 29.932 29.556 0.376 RESID 50 (E): H 9.184 9.184 8.999 0.185 RESID 51 (R): N 119.168 119.168 118.039 1.129 RESID 51 (R): HA 4.003 4.003 4.187 -0.184 RESID 51 (R): C 177.979 177.979 178.437 -0.458 RESID 51 (R): CA 59.301 59.301 58.652 0.649 RESID 51 (R): CB 30.073 30.073 29.666 0.407 RESID 51 (R): H 8.220 8.220 8.568 -0.348 RESID 52 (Q): N 117.548 117.548 120.039 -2.491 RESID 52 (Q): HA 4.089 4.089 4.225 -0.136 RESID 52 (Q): C 180.689 180.689 178.327 2.362 RESID 52 (Q): CA 59.863 59.863 59.741 0.122 RESID 52 (Q): CB 30.213 30.213 28.233 1.980 RESID 52 (Q): H 8.029 8.029 8.491 -0.462 RESID 53 (V): N 121.408 121.408 119.309 2.099 RESID 53 (V): HA 3.813 3.813 3.740 0.073 RESID 53 (V): C 176.662 176.662 177.324 -0.662 RESID 53 (V): CA 68.154 68.154 65.907 2.247 RESID 53 (V): CB 32.602 32.602 31.783 0.819 RESID 53 (V): H 8.004 8.004 7.958 0.046 RESID 54 (K): N 121.266 121.266 119.977 1.289 RESID 54 (K): HA 4.247 4.247 4.011 0.236 RESID 54 (K): C 179.996 179.996 179.215 0.781 RESID 54 (K): CA 60.004 60.004 59.839 0.165 RESID 54 (K): CB 32.602 32.602 32.358 0.244 RESID 54 (K): H 8.527 8.527 7.480 1.047 RESID 55 (I): N 119.453 119.453 119.476 -0.023 RESID 55 (I): HA 3.860 3.860 3.832 0.028 RESID 55 (I): C 177.548 177.548 177.774 -0.226 RESID 55 (I): CA 63.938 63.938 65.275 -1.337 RESID 55 (I): CB 38.223 38.223 37.650 0.573 RESID 55 (I): H 8.748 8.748 8.244 0.504 RESID 56 (W): N 122.220 122.220 121.562 0.658 RESID 56 (W): HA 3.907 3.907 4.309 -0.402 RESID 56 (W): C 180.094 180.094 177.750 2.344 RESID 56 (W): CA 63.938 63.938 61.680 2.258 RESID 56 (W): CB 29.370 29.370 29.558 -0.188 RESID 56 (W): H 8.076 8.076 8.323 -0.247 RESID 57 (F): N 119.464 119.464 119.649 -0.185 RESID 57 (F): HA 3.860 3.860 3.861 -0.001 RESID 57 (F): C 177.749 177.749 177.230 0.519 RESID 57 (F): CA 63.938 63.938 61.412 2.526 RESID 57 (F): CB 39.628 39.628 39.329 0.299 RESID 57 (F): H 8.859 8.859 7.797 1.062 RESID 58 (Q): N 118.649 118.649 118.524 0.125 RESID 58 (Q): HA 4.003 4.003 3.849 0.154 RESID 58 (Q): C 178.888 178.888 178.397 0.491 RESID 58 (Q): CA 59.301 59.301 59.236 0.065 RESID 58 (Q): CB 28.667 28.667 28.562 0.105 RESID 58 (Q): H 8.240 8.240 8.391 -0.151 RESID 59 (N): N 118.104 118.104 117.998 0.106 RESID 59 (N): HA 4.317 4.317 4.320 -0.003 RESID 59 (N): C 177.504 177.504 177.316 0.188 RESID 59 (N): CA 56.210 56.210 56.004 0.206 RESID 59 (N): CB 37.801 37.801 37.954 -0.153 RESID 59 (N): H 8.320 8.320 8.083 0.237 RESID 60 (R): N 122.957 122.957 119.142 3.815 RESID 60 (R): HA 3.396 3.396 3.760 -0.364 RESID 60 (R): C 179.229 179.229 177.885 1.344 RESID 60 (R): CA 56.631 56.631 58.575 -1.944 RESID 60 (R): CB 28.387 28.387 29.884 -1.497 RESID 60 (R): H 8.113 8.113 7.474 0.639 RESID 61 (R): N 117.860 117.860 118.066 -0.206 RESID 61 (R): HA 4.089 4.089 4.031 0.058 RESID 61 (R): C 178.883 178.883 178.291 0.592 RESID 61 (R): CA 59.863 59.863 58.275 1.588 RESID 61 (R): CB 30.915 30.915 30.390 0.525 RESID 61 (R): H 7.902 7.902 7.427 0.475 RESID 62 (M): N 117.859 117.859 118.270 -0.411 RESID 62 (M): HA 4.263 4.263 4.014 0.249 RESID 62 (M): C 177.644 177.644 178.473 -0.829 RESID 62 (M): CA 57.474 57.474 58.942 -1.468 RESID 62 (M): CB 30.494 30.494 32.311 -1.817 RESID 62 (M): H 7.535 7.535 7.951 -0.416 RESID 63 (K): N 118.415 118.415 117.899 0.516 RESID 63 (K): HA 4.132 4.132 4.060 0.072 RESID 63 (K): C 177.090 177.090 178.779 -1.689 RESID 63 (K): CA 57.615 57.615 58.630 -1.015 RESID 63 (K): CB 33.024 33.024 31.983 1.041 RESID 63 (K): H 7.426 7.426 7.635 -0.209 RESID 64 (M): N 117.987 117.987 117.269 0.718 RESID 64 (M): HA 4.271 4.271 4.397 -0.126 RESID 64 (M): C 176.223 176.223 176.968 -0.745 RESID 64 (M): CA 57.632 57.632 57.476 0.156 RESID 64 (M): H 7.538 7.538 7.588 -0.050 RESID 65 (K): N 120.643 120.643 118.188 2.455 RESID 65 (K): HA 4.299 4.299 4.218 0.081 RESID 65 (K): C 175.950 175.950 176.638 -0.688 RESID 65 (K): CA 57.632 57.632 56.766 0.866 RESID 65 (K): CB 33.024 33.024 31.012 2.012 RESID 65 (K): H 7.930 7.930 7.374 0.556 RESID 66 (K): N 122.089 122.089 119.793 2.296 RESID 66 (K): HA 4.271 4.271 4.148 0.123 RESID 66 (K): C 176.302 176.302 176.335 -0.033 RESID 66 (K): CA 57.491 57.491 56.722 0.769 RESID 66 (K): CB 32.620 32.620 32.924 -0.304 RESID 66 (K): H 8.172 8.172 7.525 0.647 RESID 67 (M): N 119.918 119.918 114.980 4.938 RESID 67 (M): HA 4.765 4.765 3.984 0.781 RESID 67 (M): C 175.047 175.047 175.126 -0.079 RESID 67 (M): H 8.056 8.056 7.594 0.462 N HA C CA CB H RESID 3 (W): 3.311 -0.112 0.677 -0.176 0.464 -0.972 RESID 4 (I): 4.741 0.298 -0.064 0.889 1.012 0.481 RESID 5 (H): 5.477 0.000 -0.229 -0.341 0.779 0.009 RESID 6 (A): 2.688 -0.138 1.455 0.493 -0.872 0.812 RESID 7 (R): -1.554 -0.425 1.203 1.588 -1.812 -0.043 RESID 9 (T): -2.359 -0.088 0.925 -0.671 0.816 -0.269 RESID 10 (R): 3.569 0.224 1.319 -0.786 2.084 -0.225 RESID 11 (K): 2.150 -0.112 ----- 0.248 -0.837 0.062 RESID 12 (K): 2.949 -0.390 0.296 1.328 -1.213 0.729 RESID 13 (R): 4.289 0.068 -0.251 -1.690 -0.309 -0.240 RESID 14 (C): 8.168 -0.075 ----- 1.345 ----- 0.819 RESID 15 (P): ----- 0.075 -0.484 0.015 0.374 ----- RESID 16 (Y): -1.692 0.272 1.825 -0.165 2.053 0.119 RESID 17 (T): -1.869 -0.115 -0.422 0.950 0.163 1.021 RESID 18 (K): 2.219 0.009 -0.198 0.720 0.093 0.137 RESID 19 (Y): -2.922 0.044 -0.539 -0.422 0.289 0.570 RESID 20 (Q): -0.847 -0.412 -0.938 0.108 0.131 -0.091 RESID 21 (T): -1.981 -0.650 -1.135 2.000 0.061 0.731 RESID 22 (L): -0.277 -0.545 2.359 0.186 0.308 0.562 RESID 23 (E): 0.443 -0.288 0.672 0.177 1.757 0.014 RESID 24 (L): 4.091 -0.729 -1.364 1.145 -4.084 0.836 RESID 25 (E): 1.068 0.184 0.876 1.085 -0.451 -0.370 RESID 26 (K): 0.569 -0.455 0.545 1.739 -0.194 -0.054 RESID 27 (E): -0.995 0.003 -0.239 0.805 -0.477 0.131 RESID 28 (F): 1.466 -0.041 -0.573 1.182 0.201 1.111 RESID 29 (L): -1.955 -0.143 1.845 -0.047 1.545 0.187 RESID 30 (F): 1.943 0.211 0.522 1.379 1.880 -0.430 RESID 31 (N): -1.271 0.846 -2.501 -0.527 1.314 1.316 RESID 32 (M): 4.579 -0.536 -1.922 1.275 -0.599 0.697 RESID 33 (Y): -2.042 0.057 0.803 -0.742 -0.530 0.084 RESID 34 (L): -3.328 -0.137 2.386 -0.948 -0.431 -0.127 RESID 35 (T): -5.549 -0.235 0.635 -0.187 0.553 -0.545 RESID 36 (R): -0.125 -0.178 0.716 1.028 -1.336 0.116 RESID 37 (D): -2.707 -0.015 -0.116 -0.098 -0.277 0.631 RESID 38 (R): 1.208 -0.269 -0.706 -0.583 -0.347 0.009 RESID 39 (R): 0.612 -0.380 -1.783 0.860 0.091 1.052 RESID 40 (Y): -3.587 -0.125 0.737 1.951 -0.828 -0.134 RESID 41 (E): 1.614 0.416 -0.705 -1.235 0.747 -0.122 RESID 42 (V): 4.178 -0.582 -0.166 1.349 1.219 0.361 RESID 43 (A): -1.950 -0.564 -0.061 1.562 -1.151 0.852 RESID 44 (R): -1.234 -0.083 1.946 0.561 -0.492 0.223 RESID 45 (V): 3.897 -0.244 1.173 0.048 0.344 0.761 RESID 46 (L): -3.519 0.093 -0.335 0.127 -0.087 0.364 RESID 47 (N): 5.393 0.137 -0.653 0.409 0.701 0.142 RESID 48 (L): 3.573 0.237 0.377 -0.013 4.012 0.563 RESID 49 (T): -4.622 0.043 0.987 0.084 0.265 0.575 RESID 50 (E): -2.393 -0.516 -0.011 0.857 0.376 0.185 RESID 51 (R): 1.129 -0.184 -0.458 0.649 0.407 -0.348 RESID 52 (Q): -2.491 -0.136 2.362 0.122 1.980 -0.462 RESID 53 (V): 2.099 0.073 -0.662 2.247 0.819 0.046 RESID 54 (K): 1.289 0.236 0.781 0.165 0.244 1.047 RESID 55 (I): -0.023 0.028 -0.226 -1.337 0.573 0.504 RESID 56 (W): 0.658 -0.402 2.344 2.258 -0.188 -0.247 RESID 57 (F): -0.185 -0.001 0.519 2.526 0.299 1.062 RESID 58 (Q): 0.125 0.154 0.491 0.065 0.105 -0.151 RESID 59 (N): 0.106 -0.003 0.188 0.206 -0.153 0.237 RESID 60 (R): 3.815 -0.364 1.344 -1.944 -1.497 0.639 RESID 61 (R): -0.206 0.058 0.592 1.588 0.525 0.475 RESID 62 (M): -0.411 0.249 -0.829 -1.468 -1.817 -0.416 RESID 63 (K): 0.516 0.072 -1.689 -1.015 1.041 -0.209 RESID 64 (M): 0.718 -0.126 -0.745 0.156 ----- -0.050 RESID 65 (K): 2.455 0.081 -0.688 0.866 2.012 0.556 RESID 66 (K): 2.296 0.123 -0.033 0.769 -0.304 0.647 RESID 67 (M): 4.938 0.781 -0.079 ----- ----- 0.462 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 64 Average Difference: -0.791 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 65 Average Difference: 0.090 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 63 Average Difference: -0.115 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 64 Average Difference: -0.418 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 62 Average Difference: -0.162 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 64 Average Difference: -0.254 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 116.189 9.481 RESID 2 (N): HA 4.137 4.137 4.466 -0.329 RESID 2 (N): C 170.976 170.976 174.641 -3.665 RESID 2 (N): CA 53.812 53.812 54.211 -0.399 RESID 2 (N): CB 38.888 38.888 37.488 1.400 RESID 2 (N): H 7.926 7.926 8.298 -0.372 RESID 3 (W): N 122.562 122.562 113.806 8.756 RESID 3 (W): HA 4.762 4.762 4.911 -0.149 RESID 3 (W): C 176.062 176.062 176.698 -0.636 RESID 3 (W): CA 57.970 57.970 57.648 0.322 RESID 3 (W): CB 29.629 29.629 28.634 0.995 RESID 3 (W): H 7.920 7.920 7.754 0.166 RESID 4 (I): N 122.339 122.339 121.016 1.323 RESID 4 (I): HA 4.171 4.171 4.188 -0.017 RESID 4 (I): C 175.825 175.825 176.837 -1.012 RESID 4 (I): CA 61.409 61.409 63.387 -1.978 RESID 4 (I): CB 38.645 38.645 38.663 -0.018 RESID 4 (I): H 7.893 7.893 7.583 0.310 RESID 5 (H): N 122.699 122.699 117.756 4.943 RESID 5 (H): HA 4.528 4.528 4.689 -0.161 RESID 5 (H): C 175.039 175.039 174.448 0.591 RESID 5 (H): CA 56.069 56.069 56.106 -0.037 RESID 5 (H): CB 30.634 30.634 32.205 -1.571 RESID 5 (H): H 8.015 8.015 7.846 0.169 RESID 6 (A): N 125.335 125.335 123.204 2.131 RESID 6 (A): HA 4.268 4.268 3.882 0.386 RESID 6 (A): C 177.735 177.735 176.279 1.456 RESID 6 (A): CA 52.697 52.697 52.908 -0.212 RESID 6 (A): CB 19.253 19.253 18.521 0.732 RESID 6 (A): H 8.183 8.183 7.951 0.232 RESID 7 (R): N 120.137 120.137 120.983 -0.846 RESID 7 (R): HA 4.291 4.291 4.505 -0.214 RESID 7 (R): C 176.556 176.556 175.480 1.076 RESID 7 (R): CA 56.226 56.226 56.030 0.196 RESID 7 (R): CB 30.933 30.933 31.008 -0.075 RESID 7 (R): H 8.399 8.399 8.567 -0.168 RESID 9 (T): N 115.696 115.696 117.951 -2.255 RESID 9 (T): HA 4.311 4.311 4.255 0.056 RESID 9 (T): C 174.493 174.493 173.439 1.054 RESID 9 (T): CA 61.970 61.970 62.758 -0.788 RESID 9 (T): CB 69.840 69.840 69.370 0.470 RESID 9 (T): H 8.081 8.081 8.321 -0.240 RESID 10 (R): N 123.599 123.599 121.731 1.868 RESID 10 (R): HA 4.313 4.313 4.324 -0.011 RESID 10 (R): C 176.173 176.173 176.186 -0.013 RESID 10 (R): CA 56.227 56.227 56.347 -0.120 RESID 10 (R): CB 30.933 30.933 31.275 -0.342 RESID 10 (R): H 8.275 8.275 8.376 -0.101 RESID 11 (K): N 123.132 123.132 122.015 1.117 RESID 11 (K): HA 4.298 4.298 4.454 -0.156 RESID 11 (K): CA 56.648 56.648 56.606 0.042 RESID 11 (K): CB 33.181 33.181 32.957 0.224 RESID 11 (K): H 8.334 8.334 8.716 -0.382 RESID 12 (K): N 123.229 123.229 118.658 4.571 RESID 12 (K): HA 4.254 4.254 4.621 -0.367 RESID 12 (K): C 176.124 176.124 175.917 0.207 RESID 12 (K): CA 56.631 56.631 56.028 0.603 RESID 12 (K): CB 33.164 33.164 33.498 -0.334 RESID 12 (K): H 8.357 8.357 7.789 0.568 RESID 13 (R): N 123.166 123.166 121.103 2.063 RESID 13 (R): HA 4.317 4.317 4.549 -0.232 RESID 13 (R): C 175.831 175.831 176.891 -1.060 RESID 13 (R): CA 56.210 56.210 57.625 -1.415 RESID 13 (R): CB 30.073 30.073 30.240 -0.167 RESID 13 (R): H 8.439 8.439 8.754 -0.315 RESID 14 (C): N 123.412 123.412 117.748 5.664 RESID 14 (C): HA 4.614 4.614 4.354 0.260 RESID 14 (C): CA 56.771 56.771 62.136 -5.365 RESID 14 (C): H 8.542 8.542 8.107 0.435 RESID 15 (P): HA 4.333 4.333 4.211 0.122 RESID 15 (P): C 175.713 175.713 176.458 -0.745 RESID 15 (P): CA 63.798 63.798 64.038 -0.240 RESID 15 (P): CB 32.040 32.040 31.650 0.390 RESID 16 (Y): N 116.961 116.961 118.292 -1.331 RESID 16 (Y): HA 4.925 4.925 4.385 0.540 RESID 16 (Y): C 176.803 176.803 175.848 0.955 RESID 16 (Y): CA 56.583 56.583 59.227 -2.644 RESID 16 (Y): CB 40.045 40.045 38.157 1.889 RESID 16 (Y): H 7.539 7.539 7.709 -0.170 RESID 17 (T): N 115.107 115.107 117.547 -2.440 RESID 17 (T): HA 4.469 4.469 4.752 -0.283 RESID 17 (T): C 175.593 175.593 175.896 -0.303 RESID 17 (T): CA 60.987 60.987 59.263 1.724 RESID 17 (T): CB 71.240 71.240 70.567 0.673 RESID 17 (T): H 9.305 9.305 8.148 1.157 RESID 18 (K): N 123.297 123.297 121.188 2.109 RESID 18 (K): HA 4.091 4.091 4.050 0.041 RESID 18 (K): C 178.363 178.363 178.345 0.018 RESID 18 (K): CA 60.004 60.004 59.168 0.836 RESID 18 (K): CB 32.040 32.040 32.087 -0.047 RESID 18 (K): H 8.990 8.990 8.918 0.072 RESID 19 (Y): N 118.372 118.372 121.614 -3.242 RESID 19 (Y): HA 4.171 4.171 4.101 0.070 RESID 19 (Y): C 176.959 176.959 177.486 -0.527 RESID 19 (Y): CA 61.409 61.409 61.648 -0.239 RESID 19 (Y): CB 38.802 38.802 38.371 0.431 RESID 19 (Y): H 8.334 8.334 7.672 0.662 RESID 20 (Q): N 116.238 116.238 116.473 -0.235 RESID 20 (Q): HA 3.536 3.536 3.922 -0.386 RESID 20 (Q): C 177.491 177.491 178.518 -1.027 RESID 20 (Q): CA 59.301 59.301 59.375 -0.074 RESID 20 (Q): CB 28.105 28.105 27.717 0.388 RESID 20 (Q): H 7.771 7.771 8.029 -0.258 RESID 21 (T): N 112.943 112.943 114.940 -1.997 RESID 21 (T): HA 3.401 3.401 4.169 -0.768 RESID 21 (T): C 175.530 175.530 176.717 -1.187 RESID 21 (T): CA 67.451 67.451 65.356 2.095 RESID 21 (T): CB 68.856 68.856 68.802 0.054 RESID 21 (T): H 8.468 8.468 7.694 0.774 RESID 22 (L): N 121.513 121.513 121.825 -0.312 RESID 22 (L): HA 3.979 3.979 4.471 -0.492 RESID 22 (L): C 180.452 180.452 178.184 2.268 RESID 22 (L): CA 58.036 58.036 57.976 0.060 RESID 22 (L): CB 41.877 41.877 41.527 0.350 RESID 22 (L): H 8.054 8.054 7.560 0.494 RESID 23 (E): N 118.464 118.464 117.949 0.515 RESID 23 (E): HA 3.836 3.836 4.109 -0.273 RESID 23 (E): C 179.824 179.824 179.193 0.631 RESID 23 (E): CA 58.598 58.598 58.326 0.272 RESID 23 (E): CB 30.932 30.932 29.294 1.638 RESID 23 (E): H 7.732 7.732 7.657 0.075 RESID 24 (L): N 124.210 124.210 119.676 4.534 RESID 24 (L): HA 3.512 3.512 4.075 -0.563 RESID 24 (L): C 177.592 177.592 178.797 -1.205 RESID 24 (L): CA 58.458 58.458 57.579 0.879 RESID 24 (L): CB 37.520 37.520 42.010 -4.490 RESID 24 (L): H 8.335 8.335 7.535 0.800 RESID 25 (E): N 119.137 119.137 117.982 1.155 RESID 25 (E): HA 4.247 4.247 4.077 0.170 RESID 25 (E): C 179.021 179.021 177.985 1.036 RESID 25 (E): CA 60.003 60.003 58.755 1.248 RESID 25 (E): CB 28.668 28.668 29.157 -0.489 RESID 25 (E): H 7.912 7.912 8.072 -0.160 RESID 26 (K): N 118.579 118.579 117.657 0.922 RESID 26 (K): HA 3.917 3.917 4.297 -0.380 RESID 26 (K): C 179.351 179.351 178.731 0.620 RESID 26 (K): CA 60.003 60.003 57.590 2.413 RESID 26 (K): CB 32.602 32.602 32.452 0.150 RESID 26 (K): H 7.537 7.537 7.640 -0.103 RESID 27 (E): N 120.048 120.048 120.381 -0.333 RESID 27 (E): HA 4.145 4.145 4.157 -0.012 RESID 27 (E): C 178.189 178.189 177.990 0.199 RESID 27 (E): CA 59.020 59.020 57.849 1.171 RESID 27 (E): CB 28.527 28.527 29.287 -0.760 RESID 27 (E): H 7.849 7.849 7.551 0.298 RESID 28 (F): N 122.074 122.074 120.727 1.347 RESID 28 (F): HA 4.358 4.358 3.795 0.563 RESID 28 (F): C 176.148 176.148 176.473 -0.325 RESID 28 (F): CA 61.830 61.830 60.609 1.221 RESID 28 (F): CB 39.347 39.347 38.899 0.448 RESID 28 (F): H 8.893 8.893 7.562 1.331 RESID 29 (L): N 115.649 115.649 119.535 -3.886 RESID 29 (L): HA 3.963 3.963 3.735 0.228 RESID 29 (L): C 179.362 179.362 177.999 1.363 RESID 29 (L): CA 56.350 56.350 56.719 -0.369 RESID 29 (L): CB 41.756 41.756 40.900 0.856 RESID 29 (L): H 7.919 7.919 7.498 0.421 RESID 30 (F): N 119.314 119.314 119.598 -0.284 RESID 30 (F): HA 4.445 4.445 3.980 0.465 RESID 30 (F): C 176.451 176.451 176.890 -0.439 RESID 30 (F): CA 59.582 59.582 60.486 -0.904 RESID 30 (F): CB 39.628 39.628 38.884 0.744 RESID 30 (F): H 7.584 7.584 8.182 -0.598 RESID 31 (N): N 116.457 116.457 117.988 -1.531 RESID 31 (N): HA 4.592 4.592 4.257 0.335 RESID 31 (N): C 173.302 173.302 176.460 -3.158 RESID 31 (N): CA 53.961 53.961 55.642 -1.681 RESID 31 (N): CB 39.347 39.347 38.580 0.767 RESID 31 (N): H 8.375 8.375 7.986 0.389 RESID 32 (M): N 121.247 121.247 115.230 6.017 RESID 32 (M): HA 3.761 3.761 4.509 -0.748 RESID 32 (M): C 174.112 174.112 176.185 -2.073 RESID 32 (M): CA 57.474 57.474 56.643 0.831 RESID 32 (M): CB 33.586 33.586 34.417 -0.831 RESID 32 (M): H 8.185 8.185 7.377 0.808 RESID 33 (Y): N 115.333 115.333 114.244 1.089 RESID 33 (Y): HA 4.677 4.677 4.660 0.017 RESID 33 (Y): C 175.017 175.017 173.543 1.474 RESID 33 (Y): CA 57.193 57.193 57.347 -0.154 RESID 33 (Y): CB 40.190 40.190 39.244 0.946 RESID 33 (Y): H 7.758 7.758 7.323 0.435 RESID 34 (L): N 122.393 122.393 123.921 -1.528 RESID 34 (L): HA 4.592 4.592 4.865 -0.273 RESID 34 (L): C 178.373 178.373 175.485 2.888 RESID 34 (L): CA 53.961 53.961 53.780 0.181 RESID 34 (L): CB 43.844 43.844 45.626 -1.782 RESID 34 (L): H 8.293 8.293 8.172 0.121 RESID 35 (T): N 113.078 113.078 116.484 -3.406 RESID 35 (T): HA 4.445 4.445 4.822 -0.377 RESID 35 (T): C 175.115 175.115 175.676 -0.561 RESID 35 (T): CA 59.582 59.582 60.154 -0.572 RESID 35 (T): CB 70.823 70.823 70.493 0.330 RESID 35 (T): H 7.729 7.729 8.079 -0.350 RESID 36 (R): N 122.118 122.118 122.619 -0.501 RESID 36 (R): HA 3.829 3.829 4.059 -0.230 RESID 36 (R): C 178.596 178.596 178.162 0.434 RESID 36 (R): CA 60.144 60.144 59.447 0.697 RESID 36 (R): CB 29.089 29.089 30.335 -1.246 RESID 36 (R): H 8.951 8.951 8.849 0.102 RESID 37 (D): N 116.410 116.410 119.425 -3.015 RESID 37 (D): HA 4.426 4.426 4.404 0.022 RESID 37 (D): C 178.603 178.603 178.593 0.010 RESID 37 (D): CA 57.755 57.755 57.538 0.217 RESID 37 (D): CB 40.190 40.190 40.512 -0.322 RESID 37 (D): H 8.454 8.454 7.784 0.670 RESID 38 (R): N 121.073 121.073 119.455 1.618 RESID 38 (R): HA 4.217 4.217 4.491 -0.274 RESID 38 (R): C 177.751 177.751 178.723 -0.972 RESID 38 (R): CA 57.614 57.614 58.205 -0.591 RESID 38 (R): CB 29.932 29.932 30.166 -0.234 RESID 38 (R): H 7.795 7.795 7.606 0.189 RESID 39 (R): N 119.603 119.603 119.131 0.472 RESID 39 (R): HA 3.674 3.674 4.064 -0.390 RESID 39 (R): C 177.405 177.405 179.363 -1.958 RESID 39 (R): CA 60.285 60.285 59.420 0.865 RESID 39 (R): CB 30.073 30.073 30.042 0.031 RESID 39 (R): H 8.650 8.650 7.598 1.052 RESID 40 (Y): N 116.995 116.995 121.253 -4.258 RESID 40 (Y): HA 4.071 4.071 4.277 -0.206 RESID 40 (Y): C 177.632 177.632 176.718 0.914 RESID 40 (Y): CA 62.392 62.392 60.362 2.030 RESID 40 (Y): CB 37.801 37.801 38.970 -1.169 RESID 40 (Y): H 7.893 7.893 8.375 -0.482 RESID 41 (E): N 120.324 120.324 118.780 1.544 RESID 41 (E): HA 4.139 4.139 3.755 0.384 RESID 41 (E): C 178.263 178.263 178.998 -0.735 RESID 41 (E): CA 58.036 58.036 59.374 -1.338 RESID 41 (E): CB 30.073 30.073 29.305 0.768 RESID 41 (E): H 7.687 7.687 7.926 -0.239 RESID 42 (V): N 120.030 120.030 115.875 4.155 RESID 42 (V): HA 3.521 3.521 4.187 -0.666 RESID 42 (V): C 177.248 177.248 177.461 -0.213 RESID 42 (V): CA 66.186 66.186 64.684 1.502 RESID 42 (V): CB 32.602 32.602 31.367 1.235 RESID 42 (V): H 8.675 8.675 8.253 0.422 RESID 43 (A): N 119.887 119.887 122.066 -2.179 RESID 43 (A): HA 3.568 3.568 4.115 -0.547 RESID 43 (A): C 179.037 179.037 179.336 -0.299 RESID 43 (A): CA 56.069 56.069 54.505 1.564 RESID 43 (A): CB 17.426 17.426 18.528 -1.102 RESID 43 (A): H 8.026 8.026 7.250 0.776 RESID 44 (R): N 116.238 116.238 117.402 -1.164 RESID 44 (R): HA 4.001 4.001 4.036 -0.035 RESID 44 (R): C 180.290 180.290 178.536 1.754 RESID 44 (R): CA 59.301 59.301 57.848 1.453 RESID 44 (R): CB 30.073 30.073 29.944 0.129 RESID 44 (R): H 7.771 7.771 7.841 -0.070 RESID 45 (V): N 118.391 118.391 114.613 3.778 RESID 45 (V): HA 3.810 3.810 4.144 -0.334 RESID 45 (V): C 177.986 177.986 177.124 0.862 RESID 45 (V): CA 65.203 65.203 64.562 0.641 RESID 45 (V): CB 32.602 32.602 31.949 0.653 RESID 45 (V): H 8.250 8.250 7.509 0.741 RESID 46 (L): N 116.008 116.008 119.048 -3.040 RESID 46 (L): HA 4.507 4.507 4.453 0.054 RESID 46 (L): C 176.657 176.657 176.543 0.114 RESID 46 (L): CA 54.664 54.664 54.573 0.091 RESID 46 (L): CB 42.175 42.175 42.363 -0.188 RESID 46 (L): H 7.896 7.896 7.425 0.471 RESID 47 (N): N 117.881 117.881 115.274 2.607 RESID 47 (N): HA 4.441 4.441 4.363 0.078 RESID 47 (N): C 173.788 173.788 174.260 -0.472 RESID 47 (N): CA 54.804 54.804 54.336 0.468 RESID 47 (N): CB 36.818 36.818 36.544 0.275 RESID 47 (N): H 7.992 7.992 7.894 0.098 RESID 48 (L): N 119.211 119.211 117.577 1.634 RESID 48 (L): HA 4.877 4.877 4.657 0.220 RESID 48 (L): C 176.505 176.505 175.778 0.727 RESID 48 (L): CA 52.832 52.832 52.341 0.491 RESID 48 (L): CB 47.919 47.919 44.117 3.801 RESID 48 (L): H 8.517 8.517 7.796 0.721 RESID 49 (T): N 109.223 109.223 114.049 -4.826 RESID 49 (T): HA 4.648 4.648 4.574 0.074 RESID 49 (T): C 176.663 176.663 175.256 1.407 RESID 49 (T): CA 60.566 60.566 60.850 -0.284 RESID 49 (T): CB 70.824 70.824 70.817 0.007 RESID 49 (T): H 8.694 8.694 8.082 0.612 RESID 50 (E): N 121.200 121.200 123.713 -2.513 RESID 50 (E): HA 3.653 3.653 4.086 -0.433 RESID 50 (E): C 178.500 178.500 178.771 -0.271 RESID 50 (E): CA 60.987 60.987 60.533 0.454 RESID 50 (E): CB 29.932 29.932 29.552 0.380 RESID 50 (E): H 9.184 9.184 9.025 0.159 RESID 51 (R): N 119.168 119.168 118.640 0.528 RESID 51 (R): HA 4.003 4.003 4.251 -0.248 RESID 51 (R): C 177.979 177.979 178.182 -0.203 RESID 51 (R): CA 59.301 59.301 58.794 0.507 RESID 51 (R): CB 30.073 30.073 29.893 0.180 RESID 51 (R): H 8.220 8.220 8.279 -0.059 RESID 52 (Q): N 117.548 117.548 119.410 -1.862 RESID 52 (Q): HA 4.089 4.089 4.175 -0.086 RESID 52 (Q): C 180.689 180.689 177.932 2.757 RESID 52 (Q): CA 59.863 59.863 59.044 0.819 RESID 52 (Q): CB 30.213 30.213 28.087 2.126 RESID 52 (Q): H 8.029 8.029 8.199 -0.170 RESID 53 (V): N 121.408 121.408 119.298 2.110 RESID 53 (V): HA 3.813 3.813 3.908 -0.095 RESID 53 (V): C 176.662 176.662 177.126 -0.464 RESID 53 (V): CA 68.154 68.154 65.385 2.769 RESID 53 (V): CB 32.602 32.602 31.597 1.005 RESID 53 (V): H 8.004 8.004 7.912 0.092 RESID 54 (K): N 121.266 121.266 119.114 2.152 RESID 54 (K): HA 4.247 4.247 4.105 0.142 RESID 54 (K): C 179.996 179.996 179.017 0.979 RESID 54 (K): CA 60.004 60.004 59.076 0.928 RESID 54 (K): CB 32.602 32.602 31.762 0.841 RESID 54 (K): H 8.527 8.527 7.331 1.196 RESID 55 (I): N 119.453 119.453 120.237 -0.784 RESID 55 (I): HA 3.860 3.860 3.789 0.071 RESID 55 (I): C 177.548 177.548 177.527 0.021 RESID 55 (I): CA 63.938 63.938 65.094 -1.156 RESID 55 (I): CB 38.223 38.223 37.821 0.402 RESID 55 (I): H 8.748 8.748 8.286 0.462 RESID 56 (W): N 122.220 122.220 122.480 -0.260 RESID 56 (W): HA 3.907 3.907 4.261 -0.354 RESID 56 (W): C 180.094 180.094 177.500 2.594 RESID 56 (W): CA 63.938 63.938 60.745 3.193 RESID 56 (W): CB 29.370 29.370 29.986 -0.616 RESID 56 (W): H 8.076 8.076 7.789 0.287 RESID 57 (F): N 119.464 119.464 119.942 -0.478 RESID 57 (F): HA 3.860 3.860 4.022 -0.162 RESID 57 (F): C 177.749 177.749 177.276 0.473 RESID 57 (F): CA 63.938 63.938 61.390 2.548 RESID 57 (F): CB 39.628 39.628 39.081 0.547 RESID 57 (F): H 8.859 8.859 7.811 1.048 RESID 58 (Q): N 118.649 118.649 118.407 0.242 RESID 58 (Q): HA 4.003 4.003 3.694 0.309 RESID 58 (Q): C 178.888 178.888 178.522 0.366 RESID 58 (Q): CA 59.301 59.301 59.126 0.175 RESID 58 (Q): CB 28.667 28.667 28.457 0.210 RESID 58 (Q): H 8.240 8.240 7.869 0.371 RESID 59 (N): N 118.104 118.104 117.730 0.374 RESID 59 (N): HA 4.317 4.317 4.332 -0.015 RESID 59 (N): C 177.504 177.504 177.377 0.127 RESID 59 (N): CA 56.210 56.210 55.969 0.241 RESID 59 (N): CB 37.801 37.801 38.402 -0.601 RESID 59 (N): H 8.320 8.320 7.969 0.351 RESID 60 (R): N 122.957 122.957 118.987 3.970 RESID 60 (R): HA 3.396 3.396 3.720 -0.324 RESID 60 (R): C 179.229 179.229 177.555 1.674 RESID 60 (R): CA 56.631 56.631 58.149 -1.518 RESID 60 (R): CB 28.387 28.387 29.776 -1.389 RESID 60 (R): H 8.113 8.113 7.674 0.439 RESID 61 (R): N 117.860 117.860 117.866 -0.006 RESID 61 (R): HA 4.089 4.089 4.084 0.005 RESID 61 (R): C 178.883 178.883 178.415 0.468 RESID 61 (R): CA 59.863 59.863 58.406 1.457 RESID 61 (R): CB 30.915 30.915 30.182 0.733 RESID 61 (R): H 7.902 7.902 7.293 0.609 RESID 62 (M): N 117.859 117.859 117.805 0.054 RESID 62 (M): HA 4.263 4.263 4.058 0.205 RESID 62 (M): C 177.644 177.644 177.706 -0.062 RESID 62 (M): CA 57.474 57.474 58.241 -0.767 RESID 62 (M): CB 30.494 30.494 32.044 -1.550 RESID 62 (M): H 7.535 7.535 7.518 0.017 RESID 63 (K): N 118.415 118.415 119.733 -1.318 RESID 63 (K): HA 4.132 4.132 3.977 0.155 RESID 63 (K): C 177.090 177.090 178.171 -1.081 RESID 63 (K): CA 57.615 57.615 58.824 -1.209 RESID 63 (K): CB 33.024 33.024 31.822 1.202 RESID 63 (K): H 7.426 7.426 7.548 -0.122 RESID 64 (M): N 117.987 117.987 117.031 0.956 RESID 64 (M): HA 4.271 4.271 4.424 -0.153 RESID 64 (M): C 176.223 176.223 178.486 -2.263 RESID 64 (M): CA 57.632 57.632 57.805 -0.173 RESID 64 (M): H 7.538 7.538 7.514 0.024 RESID 65 (K): N 120.643 120.643 118.636 2.007 RESID 65 (K): HA 4.299 4.299 4.142 0.157 RESID 65 (K): C 175.950 175.950 177.335 -1.385 RESID 65 (K): CA 57.632 57.632 57.840 -0.208 RESID 65 (K): CB 33.024 33.024 31.432 1.592 RESID 65 (K): H 7.930 7.930 7.573 0.357 RESID 66 (K): N 122.089 122.089 119.115 2.974 RESID 66 (K): HA 4.271 4.271 4.255 0.016 RESID 66 (K): C 176.302 176.302 177.719 -1.417 RESID 66 (K): CA 57.491 57.491 57.539 -0.048 RESID 66 (K): CB 32.620 32.620 32.660 -0.040 RESID 66 (K): H 8.172 8.172 7.590 0.582 RESID 67 (M): N 119.918 119.918 117.656 2.262 RESID 67 (M): HA 4.765 4.765 4.147 0.618 RESID 67 (M): C 175.047 175.047 177.204 -2.157 RESID 67 (M): H 8.056 8.056 7.590 0.466 N HA C CA CB H RESID 3 (W): 8.756 -0.149 -0.636 0.322 0.995 0.166 RESID 4 (I): 1.323 -0.017 -1.012 -1.978 -0.018 0.310 RESID 5 (H): 4.943 -0.161 0.591 -0.037 -1.571 0.169 RESID 6 (A): 2.131 0.386 1.456 -0.212 0.732 0.232 RESID 7 (R): -0.846 -0.214 1.076 0.196 -0.075 -0.168 RESID 9 (T): -2.255 0.056 1.054 -0.788 0.470 -0.240 RESID 10 (R): 1.868 -0.011 -0.013 -0.120 -0.342 -0.101 RESID 11 (K): 1.117 -0.156 ----- 0.042 0.224 -0.382 RESID 12 (K): 4.571 -0.367 0.207 0.603 -0.334 0.568 RESID 13 (R): 2.063 -0.232 -1.060 -1.415 -0.167 -0.315 RESID 14 (C): 5.664 0.260 ----- -5.365 ----- 0.435 RESID 15 (P): ----- 0.122 -0.745 -0.240 0.390 ----- RESID 16 (Y): -1.331 0.540 0.955 -2.644 1.889 -0.170 RESID 17 (T): -2.440 -0.283 -0.303 1.724 0.673 1.157 RESID 18 (K): 2.109 0.041 0.018 0.836 -0.047 0.072 RESID 19 (Y): -3.242 0.070 -0.527 -0.239 0.431 0.662 RESID 20 (Q): -0.235 -0.386 -1.027 -0.074 0.388 -0.258 RESID 21 (T): -1.997 -0.768 -1.187 2.095 0.054 0.774 RESID 22 (L): -0.312 -0.492 2.268 0.060 0.350 0.494 RESID 23 (E): 0.515 -0.273 0.631 0.272 1.638 0.075 RESID 24 (L): 4.534 -0.563 -1.205 0.879 -4.490 0.800 RESID 25 (E): 1.155 0.170 1.036 1.248 -0.489 -0.160 RESID 26 (K): 0.922 -0.380 0.620 2.413 0.150 -0.103 RESID 27 (E): -0.333 -0.012 0.199 1.171 -0.760 0.298 RESID 28 (F): 1.347 0.563 -0.325 1.221 0.448 1.331 RESID 29 (L): -3.886 0.228 1.363 -0.369 0.856 0.421 RESID 30 (F): -0.284 0.465 -0.439 -0.904 0.744 -0.598 RESID 31 (N): -1.531 0.335 -3.158 -1.681 0.767 0.389 RESID 32 (M): 6.017 -0.748 -2.073 0.831 -0.831 0.808 RESID 33 (Y): 1.089 0.017 1.474 -0.154 0.946 0.435 RESID 34 (L): -1.528 -0.273 2.888 0.181 -1.782 0.121 RESID 35 (T): -3.406 -0.377 -0.561 -0.572 0.330 -0.350 RESID 36 (R): -0.501 -0.230 0.434 0.697 -1.246 0.102 RESID 37 (D): -3.015 0.022 0.010 0.217 -0.322 0.670 RESID 38 (R): 1.618 -0.274 -0.972 -0.591 -0.234 0.189 RESID 39 (R): 0.472 -0.390 -1.958 0.865 0.031 1.052 RESID 40 (Y): -4.258 -0.206 0.914 2.030 -1.169 -0.482 RESID 41 (E): 1.544 0.384 -0.735 -1.338 0.768 -0.239 RESID 42 (V): 4.155 -0.666 -0.213 1.502 1.235 0.422 RESID 43 (A): -2.179 -0.547 -0.299 1.564 -1.102 0.776 RESID 44 (R): -1.164 -0.035 1.754 1.453 0.129 -0.070 RESID 45 (V): 3.778 -0.334 0.862 0.641 0.653 0.741 RESID 46 (L): -3.040 0.054 0.114 0.091 -0.188 0.471 RESID 47 (N): 2.607 0.078 -0.472 0.468 0.275 0.098 RESID 48 (L): 1.634 0.220 0.727 0.491 3.801 0.721 RESID 49 (T): -4.826 0.074 1.407 -0.284 0.007 0.612 RESID 50 (E): -2.513 -0.433 -0.271 0.454 0.380 0.159 RESID 51 (R): 0.528 -0.248 -0.203 0.507 0.180 -0.059 RESID 52 (Q): -1.862 -0.086 2.757 0.819 2.126 -0.170 RESID 53 (V): 2.110 -0.095 -0.464 2.769 1.005 0.092 RESID 54 (K): 2.152 0.142 0.979 0.928 0.841 1.196 RESID 55 (I): -0.784 0.071 0.021 -1.156 0.402 0.462 RESID 56 (W): -0.260 -0.354 2.594 3.193 -0.616 0.287 RESID 57 (F): -0.478 -0.162 0.473 2.548 0.547 1.048 RESID 58 (Q): 0.242 0.309 0.366 0.175 0.210 0.371 RESID 59 (N): 0.374 -0.015 0.127 0.241 -0.601 0.351 RESID 60 (R): 3.970 -0.324 1.674 -1.518 -1.389 0.439 RESID 61 (R): -0.006 0.005 0.468 1.457 0.733 0.609 RESID 62 (M): 0.054 0.205 -0.062 -0.767 -1.550 0.017 RESID 63 (K): -1.318 0.155 -1.081 -1.209 1.202 -0.122 RESID 64 (M): 0.956 -0.153 -2.263 -0.173 ----- 0.024 RESID 65 (K): 2.007 0.157 -1.385 -0.208 1.592 0.357 RESID 66 (K): 2.974 0.016 -1.417 -0.048 -0.040 0.582 RESID 67 (M): 2.262 0.618 -2.157 ----- ----- 0.466 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 64 Average Difference: -0.675 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 65 Average Difference: 0.077 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 63 Average Difference: 0.006 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 64 Average Difference: -0.199 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 62 Average Difference: -0.171 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 64 Average Difference: -0.276 +/- 0.437 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 121.110 4.560 RESID 2 (N): HA 4.137 4.137 4.553 -0.416 RESID 2 (N): C 170.976 170.976 174.851 -3.875 RESID 2 (N): CA 53.812 53.812 51.661 2.151 RESID 2 (N): CB 38.888 38.888 40.223 -1.335 RESID 2 (N): H 7.926 7.926 8.548 -0.622 RESID 3 (W): N 122.562 122.562 118.598 3.964 RESID 3 (W): HA 4.762 4.762 4.750 0.012 RESID 3 (W): C 176.062 176.062 175.470 0.592 RESID 3 (W): CA 57.970 57.970 57.783 0.187 RESID 3 (W): CB 29.629 29.629 29.849 -0.220 RESID 3 (W): H 7.920 7.920 8.696 -0.776 RESID 4 (I): N 122.339 122.339 115.762 6.577 RESID 4 (I): HA 4.171 4.171 4.111 0.060 RESID 4 (I): C 175.825 175.825 176.023 -0.198 RESID 4 (I): CA 61.409 61.409 62.178 -0.769 RESID 4 (I): CB 38.645 38.645 38.835 -0.190 RESID 4 (I): H 7.893 7.893 7.773 0.120 RESID 5 (H): N 122.699 122.699 118.074 4.625 RESID 5 (H): HA 4.528 4.528 4.863 -0.335 RESID 5 (H): C 175.039 175.039 175.671 -0.632 RESID 5 (H): CA 56.069 56.069 54.629 1.440 RESID 5 (H): CB 30.634 30.634 28.721 1.913 RESID 5 (H): H 8.015 8.015 7.897 0.118 RESID 6 (A): N 125.335 125.335 125.504 -0.169 RESID 6 (A): HA 4.268 4.268 4.171 0.097 RESID 6 (A): C 177.735 177.735 177.879 -0.144 RESID 6 (A): CA 52.697 52.697 54.570 -1.873 RESID 6 (A): CB 19.253 19.253 19.340 -0.087 RESID 6 (A): H 8.183 8.183 8.390 -0.207 RESID 7 (R): N 120.137 120.137 116.932 3.205 RESID 7 (R): HA 4.291 4.291 4.427 -0.136 RESID 7 (R): C 176.556 176.556 175.286 1.270 RESID 7 (R): CA 56.226 56.226 55.629 0.597 RESID 7 (R): CB 30.933 30.933 31.570 -0.637 RESID 7 (R): H 8.399 8.399 8.496 -0.097 RESID 9 (T): N 115.696 115.696 115.928 -0.232 RESID 9 (T): HA 4.311 4.311 4.530 -0.219 RESID 9 (T): C 174.493 174.493 174.497 -0.004 RESID 9 (T): CA 61.970 61.970 62.210 -0.240 RESID 9 (T): CB 69.840 69.840 69.940 -0.100 RESID 9 (T): H 8.081 8.081 8.314 -0.233 RESID 10 (R): N 123.599 123.599 124.101 -0.502 RESID 10 (R): HA 4.313 4.313 4.466 -0.153 RESID 10 (R): C 176.173 176.173 175.960 0.213 RESID 10 (R): CA 56.227 56.227 55.455 0.772 RESID 10 (R): CB 30.933 30.933 30.525 0.408 RESID 10 (R): H 8.275 8.275 8.370 -0.095 RESID 11 (K): N 123.132 123.132 124.470 -1.338 RESID 11 (K): HA 4.298 4.298 4.446 -0.148 RESID 11 (K): CA 56.648 56.648 56.610 0.038 RESID 11 (K): CB 33.181 33.181 33.339 -0.158 RESID 11 (K): H 8.334 8.334 8.391 -0.057 RESID 12 (K): N 123.229 123.229 121.293 1.936 RESID 12 (K): HA 4.254 4.254 4.618 -0.364 RESID 12 (K): C 176.124 176.124 176.458 -0.334 RESID 12 (K): CA 56.631 56.631 55.343 1.288 RESID 12 (K): CB 33.164 33.164 35.260 -2.096 RESID 12 (K): H 8.357 8.357 8.393 -0.036 RESID 13 (R): N 123.166 123.166 120.902 2.264 RESID 13 (R): HA 4.317 4.317 4.648 -0.331 RESID 13 (R): C 175.831 175.831 175.788 0.043 RESID 13 (R): CA 56.210 56.210 57.276 -1.066 RESID 13 (R): CB 30.073 30.073 31.062 -0.989 RESID 13 (R): H 8.439 8.439 8.837 -0.398 RESID 14 (C): N 123.412 123.412 119.496 3.916 RESID 14 (C): HA 4.614 4.614 5.071 -0.457 RESID 14 (C): CA 56.771 56.771 57.090 -0.319 RESID 14 (C): H 8.542 8.542 8.151 0.391 RESID 15 (P): HA 4.333 4.333 4.468 -0.135 RESID 15 (P): C 175.713 175.713 175.914 -0.201 RESID 15 (P): CA 63.798 63.798 63.005 0.793 RESID 15 (P): CB 32.040 32.040 31.752 0.289 RESID 16 (Y): N 116.961 116.961 117.705 -0.744 RESID 16 (Y): HA 4.925 4.925 4.818 0.107 RESID 16 (Y): C 176.803 176.803 175.641 1.162 RESID 16 (Y): CA 56.583 56.583 56.600 -0.017 RESID 16 (Y): CB 40.045 40.045 37.546 2.499 RESID 16 (Y): H 7.539 7.539 7.931 -0.392 RESID 17 (T): N 115.107 115.107 118.809 -3.702 RESID 17 (T): HA 4.469 4.469 4.563 -0.094 RESID 17 (T): C 175.593 175.593 175.691 -0.098 RESID 17 (T): CA 60.987 60.987 58.984 2.003 RESID 17 (T): CB 71.240 71.240 70.418 0.822 RESID 17 (T): H 9.305 9.305 8.154 1.151 RESID 18 (K): N 123.297 123.297 120.535 2.762 RESID 18 (K): HA 4.091 4.091 4.091 0.000 RESID 18 (K): C 178.363 178.363 178.602 -0.239 RESID 18 (K): CA 60.004 60.004 58.775 1.229 RESID 18 (K): CB 32.040 32.040 32.071 -0.031 RESID 18 (K): H 8.990 8.990 8.911 0.079 RESID 19 (Y): N 118.372 118.372 119.661 -1.289 RESID 19 (Y): HA 4.171 4.171 4.106 0.065 RESID 19 (Y): C 176.959 176.959 177.144 -0.185 RESID 19 (Y): CA 61.409 61.409 61.841 -0.432 RESID 19 (Y): CB 38.802 38.802 38.469 0.333 RESID 19 (Y): H 8.334 8.334 7.639 0.695 RESID 20 (Q): N 116.238 116.238 117.536 -1.298 RESID 20 (Q): HA 3.536 3.536 3.962 -0.426 RESID 20 (Q): C 177.491 177.491 177.997 -0.506 RESID 20 (Q): CA 59.301 59.301 59.583 -0.282 RESID 20 (Q): CB 28.105 28.105 28.173 -0.068 RESID 20 (Q): H 7.771 7.771 8.316 -0.545 RESID 21 (T): N 112.943 112.943 114.858 -1.915 RESID 21 (T): HA 3.401 3.401 4.108 -0.707 RESID 21 (T): C 175.530 175.530 176.670 -1.140 RESID 21 (T): CA 67.451 67.451 65.734 1.717 RESID 21 (T): CB 68.856 68.856 68.833 0.023 RESID 21 (T): H 8.468 8.468 7.816 0.652 RESID 22 (L): N 121.513 121.513 121.353 0.160 RESID 22 (L): HA 3.979 3.979 4.637 -0.658 RESID 22 (L): C 180.452 180.452 178.352 2.100 RESID 22 (L): CA 58.036 58.036 57.993 0.043 RESID 22 (L): CB 41.877 41.877 41.520 0.357 RESID 22 (L): H 8.054 8.054 7.491 0.563 RESID 23 (E): N 118.464 118.464 118.596 -0.132 RESID 23 (E): HA 3.836 3.836 4.207 -0.371 RESID 23 (E): C 179.824 179.824 179.249 0.575 RESID 23 (E): CA 58.598 58.598 58.877 -0.279 RESID 23 (E): CB 30.932 30.932 29.447 1.486 RESID 23 (E): H 7.732 7.732 7.779 -0.047 RESID 24 (L): N 124.210 124.210 119.689 4.521 RESID 24 (L): HA 3.512 3.512 4.156 -0.644 RESID 24 (L): C 177.592 177.592 178.833 -1.241 RESID 24 (L): CA 58.458 58.458 57.843 0.615 RESID 24 (L): CB 37.520 37.520 41.904 -4.384 RESID 24 (L): H 8.335 8.335 8.174 0.161 RESID 25 (E): N 119.137 119.137 119.059 0.078 RESID 25 (E): HA 4.247 4.247 4.012 0.235 RESID 25 (E): C 179.021 179.021 178.986 0.035 RESID 25 (E): CA 60.003 60.003 59.174 0.829 RESID 25 (E): CB 28.668 28.668 29.014 -0.346 RESID 25 (E): H 7.912 7.912 8.297 -0.385 RESID 26 (K): N 118.579 118.579 118.846 -0.267 RESID 26 (K): HA 3.917 3.917 4.181 -0.264 RESID 26 (K): C 179.351 179.351 179.056 0.295 RESID 26 (K): CA 60.003 60.003 58.603 1.400 RESID 26 (K): CB 32.602 32.602 32.268 0.334 RESID 26 (K): H 7.537 7.537 7.567 -0.030 RESID 27 (E): N 120.048 120.048 119.231 0.817 RESID 27 (E): HA 4.145 4.145 4.372 -0.227 RESID 27 (E): C 178.189 178.189 178.312 -0.123 RESID 27 (E): CA 59.020 59.020 58.165 0.855 RESID 27 (E): CB 28.527 28.527 29.588 -1.061 RESID 27 (E): H 7.849 7.849 7.676 0.173 RESID 28 (F): N 122.074 122.074 119.611 2.463 RESID 28 (F): HA 4.358 4.358 4.024 0.334 RESID 28 (F): C 176.148 176.148 176.227 -0.079 RESID 28 (F): CA 61.830 61.830 61.015 0.815 RESID 28 (F): CB 39.347 39.347 39.255 0.092 RESID 28 (F): H 8.893 8.893 7.774 1.119 RESID 29 (L): N 115.649 115.649 116.313 -0.664 RESID 29 (L): HA 3.963 3.963 4.172 -0.209 RESID 29 (L): C 179.362 179.362 177.775 1.587 RESID 29 (L): CA 56.350 56.350 57.259 -0.909 RESID 29 (L): CB 41.756 41.756 41.817 -0.061 RESID 29 (L): H 7.919 7.919 7.364 0.555 RESID 30 (F): N 119.314 119.314 117.940 1.374 RESID 30 (F): HA 4.445 4.445 4.607 -0.162 RESID 30 (F): C 176.451 176.451 176.865 -0.414 RESID 30 (F): CA 59.582 59.582 58.479 1.103 RESID 30 (F): CB 39.628 39.628 38.478 1.150 RESID 30 (F): H 7.584 7.584 7.410 0.174 RESID 31 (N): N 116.457 116.457 119.204 -2.747 RESID 31 (N): HA 4.592 4.592 4.299 0.293 RESID 31 (N): C 173.302 173.302 175.979 -2.677 RESID 31 (N): CA 53.961 53.961 55.778 -1.817 RESID 31 (N): CB 39.347 39.347 37.086 2.261 RESID 31 (N): H 8.375 8.375 7.987 0.388 RESID 32 (M): N 121.247 121.247 118.892 2.355 RESID 32 (M): HA 3.761 3.761 4.123 -0.362 RESID 32 (M): C 174.112 174.112 176.190 -2.078 RESID 32 (M): CA 57.474 57.474 58.234 -0.760 RESID 32 (M): CB 33.586 33.586 33.295 0.291 RESID 32 (M): H 8.185 8.185 7.464 0.721 RESID 33 (Y): N 115.333 115.333 116.536 -1.203 RESID 33 (Y): HA 4.677 4.677 4.638 0.039 RESID 33 (Y): C 175.017 175.017 173.982 1.035 RESID 33 (Y): CA 57.193 57.193 57.801 -0.608 RESID 33 (Y): CB 40.190 40.190 40.453 -0.263 RESID 33 (Y): H 7.758 7.758 8.059 -0.301 RESID 34 (L): N 122.393 122.393 123.598 -1.205 RESID 34 (L): HA 4.592 4.592 4.654 -0.062 RESID 34 (L): C 178.373 178.373 176.243 2.130 RESID 34 (L): CA 53.961 53.961 54.243 -0.282 RESID 34 (L): CB 43.844 43.844 45.376 -1.532 RESID 34 (L): H 8.293 8.293 8.258 0.035 RESID 35 (T): N 113.078 113.078 116.706 -3.628 RESID 35 (T): HA 4.445 4.445 4.715 -0.270 RESID 35 (T): C 175.115 175.115 175.640 -0.525 RESID 35 (T): CA 59.582 59.582 60.445 -0.863 RESID 35 (T): CB 70.823 70.823 70.230 0.593 RESID 35 (T): H 7.729 7.729 8.052 -0.323 RESID 36 (R): N 122.118 122.118 122.294 -0.176 RESID 36 (R): HA 3.829 3.829 4.076 -0.247 RESID 36 (R): C 178.596 178.596 178.104 0.492 RESID 36 (R): CA 60.144 60.144 59.219 0.925 RESID 36 (R): CB 29.089 29.089 30.420 -1.331 RESID 36 (R): H 8.951 8.951 8.780 0.171 RESID 37 (D): N 116.410 116.410 120.396 -3.986 RESID 37 (D): HA 4.426 4.426 4.364 0.062 RESID 37 (D): C 178.603 178.603 178.579 0.024 RESID 37 (D): CA 57.755 57.755 58.336 -0.581 RESID 37 (D): CB 40.190 40.190 40.160 0.029 RESID 37 (D): H 8.454 8.454 7.726 0.728 RESID 38 (R): N 121.073 121.073 119.082 1.991 RESID 38 (R): HA 4.217 4.217 4.282 -0.065 RESID 38 (R): C 177.751 177.751 178.902 -1.151 RESID 38 (R): CA 57.614 57.614 58.673 -1.060 RESID 38 (R): CB 29.932 29.932 29.783 0.149 RESID 38 (R): H 7.795 7.795 7.915 -0.120 RESID 39 (R): N 119.603 119.603 118.324 1.279 RESID 39 (R): HA 3.674 3.674 4.052 -0.378 RESID 39 (R): C 177.405 177.405 179.243 -1.838 RESID 39 (R): CA 60.285 60.285 59.425 0.860 RESID 39 (R): CB 30.073 30.073 30.011 0.062 RESID 39 (R): H 8.650 8.650 7.581 1.069 RESID 40 (Y): N 116.995 116.995 121.309 -4.314 RESID 40 (Y): HA 4.071 4.071 4.186 -0.115 RESID 40 (Y): C 177.632 177.632 176.801 0.831 RESID 40 (Y): CA 62.392 62.392 60.884 1.508 RESID 40 (Y): CB 37.801 37.801 38.622 -0.821 RESID 40 (Y): H 7.893 7.893 8.149 -0.256 RESID 41 (E): N 120.324 120.324 118.494 1.830 RESID 41 (E): HA 4.139 4.139 3.703 0.436 RESID 41 (E): C 178.263 178.263 179.102 -0.839 RESID 41 (E): CA 58.036 58.036 59.258 -1.222 RESID 41 (E): CB 30.073 30.073 29.389 0.684 RESID 41 (E): H 7.687 7.687 7.936 -0.249 RESID 42 (V): N 120.030 120.030 114.094 5.936 RESID 42 (V): HA 3.521 3.521 4.279 -0.758 RESID 42 (V): C 177.248 177.248 177.251 -0.003 RESID 42 (V): CA 66.186 66.186 64.485 1.701 RESID 42 (V): CB 32.602 32.602 31.773 0.829 RESID 42 (V): H 8.675 8.675 8.206 0.469 RESID 43 (A): N 119.887 119.887 121.898 -2.011 RESID 43 (A): HA 3.568 3.568 4.151 -0.583 RESID 43 (A): C 179.037 179.037 179.169 -0.132 RESID 43 (A): CA 56.069 56.069 54.317 1.752 RESID 43 (A): CB 17.426 17.426 18.731 -1.305 RESID 43 (A): H 8.026 8.026 7.512 0.514 RESID 44 (R): N 116.238 116.238 116.841 -0.603 RESID 44 (R): HA 4.001 4.001 4.124 -0.123 RESID 44 (R): C 180.290 180.290 178.222 2.068 RESID 44 (R): CA 59.301 59.301 57.634 1.667 RESID 44 (R): CB 30.073 30.073 30.083 -0.010 RESID 44 (R): H 7.771 7.771 7.505 0.266 RESID 45 (V): N 118.391 118.391 115.050 3.341 RESID 45 (V): HA 3.810 3.810 3.947 -0.138 RESID 45 (V): C 177.986 177.986 176.288 1.698 RESID 45 (V): CA 65.203 65.203 64.581 0.622 RESID 45 (V): CB 32.602 32.602 31.626 0.976 RESID 45 (V): H 8.250 8.250 7.508 0.742 RESID 46 (L): N 116.008 116.008 120.360 -4.352 RESID 46 (L): HA 4.507 4.507 4.277 0.230 RESID 46 (L): C 176.657 176.657 176.917 -0.260 RESID 46 (L): CA 54.664 54.664 54.604 0.060 RESID 46 (L): CB 42.175 42.175 42.133 0.042 RESID 46 (L): H 7.896 7.896 7.534 0.362 RESID 47 (N): N 117.881 117.881 113.437 4.444 RESID 47 (N): HA 4.441 4.441 4.280 0.161 RESID 47 (N): C 173.788 173.788 174.166 -0.378 RESID 47 (N): CA 54.804 54.804 54.224 0.580 RESID 47 (N): CB 36.818 36.818 36.969 -0.151 RESID 47 (N): H 7.992 7.992 8.046 -0.054 RESID 48 (L): N 119.211 119.211 116.878 2.333 RESID 48 (L): HA 4.877 4.877 5.093 -0.216 RESID 48 (L): C 176.505 176.505 176.259 0.246 RESID 48 (L): CA 52.832 52.832 53.054 -0.222 RESID 48 (L): CB 47.919 47.919 44.941 2.978 RESID 48 (L): H 8.517 8.517 7.911 0.606 RESID 49 (T): N 109.223 109.223 114.404 -5.181 RESID 49 (T): HA 4.648 4.648 4.534 0.114 RESID 49 (T): C 176.663 176.663 175.169 1.494 RESID 49 (T): CA 60.566 60.566 60.633 -0.067 RESID 49 (T): CB 70.824 70.824 70.415 0.409 RESID 49 (T): H 8.694 8.694 8.388 0.306 RESID 50 (E): N 121.200 121.200 123.257 -2.057 RESID 50 (E): HA 3.653 3.653 4.052 -0.399 RESID 50 (E): C 178.500 178.500 179.286 -0.786 RESID 50 (E): CA 60.987 60.987 60.210 0.777 RESID 50 (E): CB 29.932 29.932 29.723 0.209 RESID 50 (E): H 9.184 9.184 8.876 0.308 RESID 51 (R): N 119.168 119.168 119.022 0.146 RESID 51 (R): HA 4.003 4.003 4.305 -0.302 RESID 51 (R): C 177.979 177.979 178.396 -0.417 RESID 51 (R): CA 59.301 59.301 58.411 0.890 RESID 51 (R): CB 30.073 30.073 30.050 0.023 RESID 51 (R): H 8.220 8.220 8.547 -0.327 RESID 52 (Q): N 117.548 117.548 121.070 -3.522 RESID 52 (Q): HA 4.089 4.089 4.205 -0.116 RESID 52 (Q): C 180.689 180.689 178.356 2.333 RESID 52 (Q): CA 59.863 59.863 59.610 0.253 RESID 52 (Q): CB 30.213 30.213 28.337 1.876 RESID 52 (Q): H 8.029 8.029 8.433 -0.404 RESID 53 (V): N 121.408 121.408 118.990 2.418 RESID 53 (V): HA 3.813 3.813 3.864 -0.051 RESID 53 (V): C 176.662 176.662 177.382 -0.720 RESID 53 (V): CA 68.154 68.154 65.697 2.457 RESID 53 (V): CB 32.602 32.602 31.567 1.035 RESID 53 (V): H 8.004 8.004 7.786 0.218 RESID 54 (K): N 121.266 121.266 120.022 1.244 RESID 54 (K): HA 4.247 4.247 4.211 0.036 RESID 54 (K): C 179.996 179.996 179.419 0.577 RESID 54 (K): CA 60.004 60.004 59.736 0.268 RESID 54 (K): CB 32.602 32.602 32.519 0.083 RESID 54 (K): H 8.527 8.527 7.645 0.882 RESID 55 (I): N 119.453 119.453 119.863 -0.410 RESID 55 (I): HA 3.860 3.860 3.784 0.076 RESID 55 (I): C 177.548 177.548 177.611 -0.063 RESID 55 (I): CA 63.938 63.938 65.525 -1.587 RESID 55 (I): CB 38.223 38.223 37.756 0.467 RESID 55 (I): H 8.748 8.748 8.429 0.319 RESID 56 (W): N 122.220 122.220 121.268 0.952 RESID 56 (W): HA 3.907 3.907 4.264 -0.357 RESID 56 (W): C 180.094 180.094 178.010 2.084 RESID 56 (W): CA 63.938 63.938 61.541 2.397 RESID 56 (W): CB 29.370 29.370 29.567 -0.197 RESID 56 (W): H 8.076 8.076 8.032 0.044 RESID 57 (F): N 119.464 119.464 119.952 -0.488 RESID 57 (F): HA 3.860 3.860 4.131 -0.271 RESID 57 (F): C 177.749 177.749 177.318 0.431 RESID 57 (F): CA 63.938 63.938 61.858 2.080 RESID 57 (F): CB 39.628 39.628 39.163 0.465 RESID 57 (F): H 8.859 8.859 7.545 1.314 RESID 58 (Q): N 118.649 118.649 118.906 -0.257 RESID 58 (Q): HA 4.003 4.003 3.741 0.262 RESID 58 (Q): C 178.888 178.888 178.245 0.643 RESID 58 (Q): CA 59.301 59.301 59.328 -0.027 RESID 58 (Q): CB 28.667 28.667 28.721 -0.054 RESID 58 (Q): H 8.240 8.240 8.247 -0.007 RESID 59 (N): N 118.104 118.104 117.935 0.169 RESID 59 (N): HA 4.317 4.317 4.267 0.050 RESID 59 (N): C 177.504 177.504 177.433 0.071 RESID 59 (N): CA 56.210 56.210 56.039 0.171 RESID 59 (N): CB 37.801 37.801 37.830 -0.029 RESID 59 (N): H 8.320 8.320 8.030 0.290 RESID 60 (R): N 122.957 122.957 119.218 3.739 RESID 60 (R): HA 3.396 3.396 3.783 -0.387 RESID 60 (R): C 179.229 179.229 178.401 0.828 RESID 60 (R): CA 56.631 56.631 58.754 -2.123 RESID 60 (R): CB 28.387 28.387 30.213 -1.826 RESID 60 (R): H 8.113 8.113 7.759 0.354 RESID 61 (R): N 117.860 117.860 119.538 -1.678 RESID 61 (R): HA 4.089 4.089 4.039 0.050 RESID 61 (R): C 178.883 178.883 178.310 0.573 RESID 61 (R): CA 59.863 59.863 58.031 1.832 RESID 61 (R): CB 30.915 30.915 29.670 1.245 RESID 61 (R): H 7.902 7.902 7.397 0.505 RESID 62 (M): N 117.859 117.859 118.783 -0.924 RESID 62 (M): HA 4.263 4.263 3.845 0.418 RESID 62 (M): C 177.644 177.644 178.229 -0.585 RESID 62 (M): CA 57.474 57.474 59.477 -2.003 RESID 62 (M): CB 30.494 30.494 32.161 -1.667 RESID 62 (M): H 7.535 7.535 7.875 -0.340 RESID 63 (K): N 118.415 118.415 118.058 0.357 RESID 63 (K): HA 4.132 4.132 3.929 0.203 RESID 63 (K): C 177.090 177.090 178.533 -1.443 RESID 63 (K): CA 57.615 57.615 58.861 -1.246 RESID 63 (K): CB 33.024 33.024 31.906 1.118 RESID 63 (K): H 7.426 7.426 7.488 -0.062 RESID 64 (M): N 117.987 117.987 115.547 2.440 RESID 64 (M): HA 4.271 4.271 4.331 -0.060 RESID 64 (M): C 176.223 176.223 177.296 -1.073 RESID 64 (M): CA 57.632 57.632 56.524 1.108 RESID 64 (M): H 7.538 7.538 7.418 0.120 RESID 65 (K): N 120.643 120.643 116.584 4.059 RESID 65 (K): HA 4.299 4.299 4.216 0.083 RESID 65 (K): C 175.950 175.950 178.329 -2.379 RESID 65 (K): CA 57.632 57.632 56.852 0.780 RESID 65 (K): CB 33.024 33.024 32.331 0.693 RESID 65 (K): H 7.930 7.930 7.839 0.091 RESID 66 (K): N 122.089 122.089 117.128 4.961 RESID 66 (K): HA 4.271 4.271 4.295 -0.024 RESID 66 (K): C 176.302 176.302 175.353 0.949 RESID 66 (K): CA 57.491 57.491 56.167 1.324 RESID 66 (K): CB 32.620 32.620 33.269 -0.649 RESID 66 (K): H 8.172 8.172 7.627 0.545 RESID 67 (M): N 119.918 119.918 119.961 -0.043 RESID 67 (M): HA 4.765 4.765 4.564 0.201 RESID 67 (M): C 175.047 175.047 173.829 1.218 RESID 67 (M): H 8.056 8.056 7.133 0.923 N HA C CA CB H RESID 3 (W): 3.964 0.012 0.592 0.187 -0.220 -0.776 RESID 4 (I): 6.577 0.060 -0.198 -0.769 -0.190 0.120 RESID 5 (H): 4.625 -0.335 -0.632 1.440 1.913 0.118 RESID 6 (A): -0.169 0.097 -0.144 -1.873 -0.087 -0.207 RESID 7 (R): 3.205 -0.136 1.270 0.597 -0.637 -0.097 RESID 9 (T): -0.232 -0.219 -0.004 -0.240 -0.100 -0.233 RESID 10 (R): -0.502 -0.153 0.213 0.772 0.408 -0.095 RESID 11 (K): -1.338 -0.148 ----- 0.038 -0.158 -0.057 RESID 12 (K): 1.936 -0.364 -0.334 1.288 -2.096 -0.036 RESID 13 (R): 2.264 -0.331 0.043 -1.066 -0.989 -0.398 RESID 14 (C): 3.916 -0.457 ----- -0.319 ----- 0.391 RESID 15 (P): ----- -0.135 -0.201 0.793 0.289 ----- RESID 16 (Y): -0.744 0.107 1.162 -0.017 2.499 -0.392 RESID 17 (T): -3.702 -0.094 -0.098 2.003 0.822 1.151 RESID 18 (K): 2.762 0.000 -0.239 1.229 -0.031 0.079 RESID 19 (Y): -1.289 0.065 -0.185 -0.432 0.333 0.695 RESID 20 (Q): -1.298 -0.426 -0.506 -0.282 -0.068 -0.545 RESID 21 (T): -1.915 -0.707 -1.140 1.717 0.023 0.652 RESID 22 (L): 0.160 -0.658 2.100 0.043 0.357 0.563 RESID 23 (E): -0.132 -0.371 0.575 -0.279 1.486 -0.047 RESID 24 (L): 4.521 -0.644 -1.241 0.615 -4.384 0.161 RESID 25 (E): 0.078 0.235 0.035 0.829 -0.346 -0.385 RESID 26 (K): -0.267 -0.264 0.295 1.400 0.334 -0.030 RESID 27 (E): 0.817 -0.227 -0.123 0.855 -1.061 0.173 RESID 28 (F): 2.463 0.334 -0.079 0.815 0.092 1.119 RESID 29 (L): -0.664 -0.209 1.587 -0.909 -0.061 0.555 RESID 30 (F): 1.374 -0.162 -0.414 1.103 1.150 0.174 RESID 31 (N): -2.747 0.293 -2.677 -1.817 2.261 0.388 RESID 32 (M): 2.355 -0.362 -2.078 -0.760 0.291 0.721 RESID 33 (Y): -1.203 0.039 1.035 -0.608 -0.263 -0.301 RESID 34 (L): -1.205 -0.062 2.130 -0.282 -1.532 0.035 RESID 35 (T): -3.628 -0.270 -0.525 -0.863 0.593 -0.323 RESID 36 (R): -0.176 -0.247 0.492 0.925 -1.331 0.171 RESID 37 (D): -3.986 0.062 0.024 -0.581 0.029 0.728 RESID 38 (R): 1.991 -0.065 -1.151 -1.060 0.149 -0.120 RESID 39 (R): 1.279 -0.378 -1.838 0.860 0.062 1.069 RESID 40 (Y): -4.314 -0.115 0.831 1.508 -0.821 -0.256 RESID 41 (E): 1.830 0.436 -0.839 -1.222 0.684 -0.249 RESID 42 (V): 5.936 -0.758 -0.003 1.701 0.829 0.469 RESID 43 (A): -2.011 -0.583 -0.132 1.752 -1.305 0.514 RESID 44 (R): -0.603 -0.123 2.068 1.667 -0.010 0.266 RESID 45 (V): 3.341 -0.138 1.698 0.622 0.976 0.742 RESID 46 (L): -4.352 0.230 -0.260 0.060 0.042 0.362 RESID 47 (N): 4.444 0.161 -0.378 0.580 -0.151 -0.054 RESID 48 (L): 2.333 -0.216 0.246 -0.222 2.978 0.606 RESID 49 (T): -5.181 0.114 1.494 -0.067 0.409 0.306 RESID 50 (E): -2.057 -0.399 -0.786 0.777 0.209 0.308 RESID 51 (R): 0.146 -0.302 -0.417 0.890 0.023 -0.327 RESID 52 (Q): -3.522 -0.116 2.333 0.253 1.876 -0.404 RESID 53 (V): 2.418 -0.051 -0.720 2.457 1.035 0.218 RESID 54 (K): 1.244 0.036 0.577 0.268 0.083 0.882 RESID 55 (I): -0.410 0.076 -0.063 -1.587 0.467 0.319 RESID 56 (W): 0.952 -0.357 2.084 2.397 -0.197 0.044 RESID 57 (F): -0.488 -0.271 0.431 2.080 0.465 1.314 RESID 58 (Q): -0.257 0.262 0.643 -0.027 -0.054 -0.007 RESID 59 (N): 0.169 0.050 0.071 0.171 -0.029 0.290 RESID 60 (R): 3.739 -0.387 0.828 -2.123 -1.826 0.354 RESID 61 (R): -1.678 0.050 0.573 1.832 1.245 0.505 RESID 62 (M): -0.924 0.418 -0.585 -2.003 -1.667 -0.340 RESID 63 (K): 0.357 0.203 -1.443 -1.246 1.118 -0.062 RESID 64 (M): 2.440 -0.060 -1.073 1.108 ----- 0.120 RESID 65 (K): 4.059 0.083 -2.379 0.780 0.693 0.091 RESID 66 (K): 4.961 -0.024 0.949 1.324 -0.649 0.545 RESID 67 (M): -0.043 0.201 1.218 ----- ----- 0.923 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 64 Average Difference: -0.565 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 65 Average Difference: 0.125 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 63 Average Difference: -0.013 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 64 Average Difference: -0.332 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 62 Average Difference: -0.075 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.186 +/- 0.458 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 115.796 9.874 RESID 2 (N): HA 4.137 4.137 5.076 -0.939 RESID 2 (N): C 170.976 170.976 173.479 -2.503 RESID 2 (N): CA 53.812 53.812 52.090 1.722 RESID 2 (N): CB 38.888 38.888 41.517 -2.629 RESID 2 (N): H 7.926 7.926 8.046 -0.120 RESID 3 (W): N 122.562 122.562 120.125 2.437 RESID 3 (W): HA 4.762 4.762 4.614 0.148 RESID 3 (W): C 176.062 176.062 175.784 0.278 RESID 3 (W): CA 57.970 57.970 57.933 0.037 RESID 3 (W): CB 29.629 29.629 29.495 0.134 RESID 3 (W): H 7.920 7.920 8.089 -0.169 RESID 4 (I): N 122.339 122.339 119.981 2.358 RESID 4 (I): HA 4.171 4.171 3.779 0.392 RESID 4 (I): C 175.825 175.825 175.064 0.761 RESID 4 (I): CA 61.409 61.409 62.632 -1.222 RESID 4 (I): CB 38.645 38.645 35.282 3.363 RESID 4 (I): H 7.893 7.893 8.545 -0.652 RESID 5 (H): N 122.699 122.699 119.160 3.539 RESID 5 (H): HA 4.528 4.528 4.433 0.095 RESID 5 (H): C 175.039 175.039 175.319 -0.280 RESID 5 (H): CA 56.069 56.069 56.466 -0.397 RESID 5 (H): CB 30.634 30.634 32.531 -1.897 RESID 5 (H): H 8.015 8.015 7.831 0.184 RESID 6 (A): N 125.335 125.335 122.685 2.650 RESID 6 (A): HA 4.268 4.268 4.004 0.264 RESID 6 (A): C 177.735 177.735 175.426 2.309 RESID 6 (A): CA 52.697 52.697 52.985 -0.288 RESID 6 (A): CB 19.253 19.253 18.549 0.704 RESID 6 (A): H 8.183 8.183 7.771 0.411 RESID 7 (R): N 120.137 120.137 121.137 -1.000 RESID 7 (R): HA 4.291 4.291 4.381 -0.090 RESID 7 (R): C 176.556 176.556 174.811 1.745 RESID 7 (R): CA 56.226 56.226 55.472 0.754 RESID 7 (R): CB 30.933 30.933 32.103 -1.170 RESID 7 (R): H 8.399 8.399 8.355 0.044 RESID 9 (T): N 115.696 115.696 116.966 -1.270 RESID 9 (T): HA 4.311 4.311 4.514 -0.203 RESID 9 (T): C 174.493 174.493 173.810 0.683 RESID 9 (T): CA 61.970 61.970 61.458 0.512 RESID 9 (T): CB 69.840 69.840 69.536 0.304 RESID 9 (T): H 8.081 8.081 8.112 -0.031 RESID 10 (R): N 123.599 123.599 121.235 2.364 RESID 10 (R): HA 4.313 4.313 4.452 -0.139 RESID 10 (R): C 176.173 176.173 175.520 0.653 RESID 10 (R): CA 56.227 56.227 55.834 0.393 RESID 10 (R): CB 30.933 30.933 30.629 0.304 RESID 10 (R): H 8.275 8.275 8.312 -0.037 RESID 11 (K): N 123.132 123.132 121.252 1.880 RESID 11 (K): HA 4.298 4.298 4.139 0.159 RESID 11 (K): CA 56.648 56.648 57.094 -0.446 RESID 11 (K): CB 33.181 33.181 32.667 0.514 RESID 11 (K): H 8.334 8.334 8.329 0.005 RESID 12 (K): N 123.229 123.229 123.342 -0.113 RESID 12 (K): HA 4.254 4.254 4.376 -0.122 RESID 12 (K): C 176.124 176.124 177.191 -1.067 RESID 12 (K): CA 56.631 56.631 56.450 0.181 RESID 12 (K): CB 33.164 33.164 33.041 0.123 RESID 12 (K): H 8.357 8.357 8.347 0.010 RESID 13 (R): N 123.166 123.166 122.828 0.338 RESID 13 (R): HA 4.317 4.317 4.400 -0.083 RESID 13 (R): C 175.831 175.831 176.047 -0.216 RESID 13 (R): CA 56.210 56.210 57.438 -1.228 RESID 13 (R): CB 30.073 30.073 30.328 -0.255 RESID 13 (R): H 8.439 8.439 8.950 -0.511 RESID 14 (C): N 123.412 123.412 116.473 6.939 RESID 14 (C): HA 4.614 4.614 4.983 -0.369 RESID 14 (C): CA 56.771 56.771 54.911 1.859 RESID 14 (C): H 8.542 8.542 7.714 0.828 RESID 15 (P): HA 4.333 4.333 4.205 0.128 RESID 15 (P): C 175.713 175.713 175.752 -0.039 RESID 15 (P): CA 63.798 63.798 64.271 -0.473 RESID 15 (P): CB 32.040 32.040 32.013 0.027 RESID 16 (Y): N 116.961 116.961 116.498 0.463 RESID 16 (Y): HA 4.925 4.925 4.648 0.277 RESID 16 (Y): C 176.803 176.803 175.021 1.782 RESID 16 (Y): CA 56.583 56.583 57.610 -1.027 RESID 16 (Y): CB 40.045 40.045 40.232 -0.187 RESID 16 (Y): H 7.539 7.539 7.763 -0.224 RESID 17 (T): N 115.107 115.107 117.383 -2.276 RESID 17 (T): HA 4.469 4.469 4.678 -0.209 RESID 17 (T): C 175.593 175.593 175.756 -0.163 RESID 17 (T): CA 60.987 60.987 59.298 1.689 RESID 17 (T): CB 71.240 71.240 71.157 0.083 RESID 17 (T): H 9.305 9.305 8.234 1.071 RESID 18 (K): N 123.297 123.297 124.545 -1.248 RESID 18 (K): HA 4.091 4.091 4.084 0.007 RESID 18 (K): C 178.363 178.363 178.216 0.147 RESID 18 (K): CA 60.004 60.004 59.197 0.807 RESID 18 (K): CB 32.040 32.040 31.941 0.099 RESID 18 (K): H 8.990 8.990 9.025 -0.035 RESID 19 (Y): N 118.372 118.372 121.696 -3.324 RESID 19 (Y): HA 4.171 4.171 4.160 0.011 RESID 19 (Y): C 176.959 176.959 177.372 -0.413 RESID 19 (Y): CA 61.409 61.409 62.285 -0.876 RESID 19 (Y): CB 38.802 38.802 38.427 0.375 RESID 19 (Y): H 8.334 8.334 7.681 0.653 RESID 20 (Q): N 116.238 116.238 117.995 -1.757 RESID 20 (Q): HA 3.536 3.536 3.877 -0.341 RESID 20 (Q): C 177.491 177.491 178.362 -0.871 RESID 20 (Q): CA 59.301 59.301 59.710 -0.409 RESID 20 (Q): CB 28.105 28.105 28.071 0.034 RESID 20 (Q): H 7.771 7.771 8.560 -0.789 RESID 21 (T): N 112.943 112.943 115.011 -2.068 RESID 21 (T): HA 3.401 3.401 4.119 -0.718 RESID 21 (T): C 175.530 175.530 176.767 -1.237 RESID 21 (T): CA 67.451 67.451 65.863 1.588 RESID 21 (T): CB 68.856 68.856 68.869 -0.013 RESID 21 (T): H 8.468 8.468 7.913 0.555 RESID 22 (L): N 121.513 121.513 122.154 -0.641 RESID 22 (L): HA 3.979 3.979 4.568 -0.589 RESID 22 (L): C 180.452 180.452 178.173 2.279 RESID 22 (L): CA 58.036 58.036 57.555 0.481 RESID 22 (L): CB 41.877 41.877 41.609 0.268 RESID 22 (L): H 8.054 8.054 7.385 0.669 RESID 23 (E): N 118.464 118.464 117.705 0.759 RESID 23 (E): HA 3.836 3.836 4.128 -0.292 RESID 23 (E): C 179.824 179.824 179.321 0.503 RESID 23 (E): CA 58.598 58.598 58.413 0.185 RESID 23 (E): CB 30.932 30.932 29.596 1.336 RESID 23 (E): H 7.732 7.732 7.649 0.083 RESID 24 (L): N 124.210 124.210 119.814 4.396 RESID 24 (L): HA 3.512 3.512 4.128 -0.616 RESID 24 (L): C 177.592 177.592 178.488 -0.896 RESID 24 (L): CA 58.458 58.458 57.549 0.909 RESID 24 (L): CB 37.520 37.520 41.966 -4.446 RESID 24 (L): H 8.335 8.335 8.456 -0.121 RESID 25 (E): N 119.137 119.137 118.763 0.374 RESID 25 (E): HA 4.247 4.247 4.088 0.159 RESID 25 (E): C 179.021 179.021 178.431 0.590 RESID 25 (E): CA 60.003 60.003 58.941 1.062 RESID 25 (E): CB 28.668 28.668 28.930 -0.263 RESID 25 (E): H 7.912 7.912 8.217 -0.305 RESID 26 (K): N 118.579 118.579 118.406 0.173 RESID 26 (K): HA 3.917 3.917 4.381 -0.464 RESID 26 (K): C 179.351 179.351 178.514 0.837 RESID 26 (K): CA 60.003 60.003 58.145 1.858 RESID 26 (K): CB 32.602 32.602 32.755 -0.153 RESID 26 (K): H 7.537 7.537 7.836 -0.299 RESID 27 (E): N 120.048 120.048 121.250 -1.202 RESID 27 (E): HA 4.145 4.145 4.081 0.064 RESID 27 (E): C 178.189 178.189 177.964 0.225 RESID 27 (E): CA 59.020 59.020 58.102 0.918 RESID 27 (E): CB 28.527 28.527 28.818 -0.291 RESID 27 (E): H 7.849 7.849 7.679 0.170 RESID 28 (F): N 122.074 122.074 120.619 1.455 RESID 28 (F): HA 4.358 4.358 3.929 0.429 RESID 28 (F): C 176.148 176.148 176.794 -0.646 RESID 28 (F): CA 61.830 61.830 60.575 1.254 RESID 28 (F): CB 39.347 39.347 38.912 0.435 RESID 28 (F): H 8.893 8.893 7.645 1.248 RESID 29 (L): N 115.649 115.649 119.344 -3.695 RESID 29 (L): HA 3.963 3.963 3.887 0.076 RESID 29 (L): C 179.362 179.362 177.884 1.478 RESID 29 (L): CA 56.350 56.350 56.707 -0.357 RESID 29 (L): CB 41.756 41.756 40.883 0.873 RESID 29 (L): H 7.919 7.919 7.644 0.275 RESID 30 (F): N 119.314 119.314 119.443 -0.129 RESID 30 (F): HA 4.445 4.445 4.130 0.315 RESID 30 (F): C 176.451 176.451 176.339 0.112 RESID 30 (F): CA 59.582 59.582 59.923 -0.341 RESID 30 (F): CB 39.628 39.628 38.874 0.754 RESID 30 (F): H 7.584 7.584 8.203 -0.619 RESID 31 (N): N 116.457 116.457 117.752 -1.295 RESID 31 (N): HA 4.592 4.592 4.270 0.322 RESID 31 (N): C 173.302 173.302 176.150 -2.848 RESID 31 (N): CA 53.961 53.961 55.182 -1.221 RESID 31 (N): CB 39.347 39.347 38.605 0.742 RESID 31 (N): H 8.375 8.375 7.834 0.541 RESID 32 (M): N 121.247 121.247 116.243 5.004 RESID 32 (M): HA 3.761 3.761 4.340 -0.579 RESID 32 (M): C 174.112 174.112 176.024 -1.912 RESID 32 (M): CA 57.474 57.474 57.606 -0.132 RESID 32 (M): CB 33.586 33.586 34.778 -1.192 RESID 32 (M): H 8.185 8.185 7.347 0.838 RESID 33 (Y): N 115.333 115.333 116.395 -1.062 RESID 33 (Y): HA 4.677 4.677 4.474 0.203 RESID 33 (Y): C 175.017 175.017 173.880 1.137 RESID 33 (Y): CA 57.193 57.193 58.449 -1.256 RESID 33 (Y): CB 40.190 40.190 40.787 -0.597 RESID 33 (Y): H 7.758 7.758 7.600 0.158 RESID 34 (L): N 122.393 122.393 122.864 -0.471 RESID 34 (L): HA 4.592 4.592 4.841 -0.249 RESID 34 (L): C 178.373 178.373 175.690 2.683 RESID 34 (L): CA 53.961 53.961 54.005 -0.044 RESID 34 (L): CB 43.844 43.844 45.999 -2.155 RESID 34 (L): H 8.293 8.293 8.313 -0.020 RESID 35 (T): N 113.078 113.078 114.781 -1.703 RESID 35 (T): HA 4.445 4.445 4.721 -0.276 RESID 35 (T): C 175.115 175.115 175.188 -0.073 RESID 35 (T): CA 59.582 59.582 60.466 -0.884 RESID 35 (T): CB 70.823 70.823 70.819 0.004 RESID 35 (T): H 7.729 7.729 8.151 -0.422 RESID 36 (R): N 122.118 122.118 125.876 -3.758 RESID 36 (R): HA 3.829 3.829 4.074 -0.245 RESID 36 (R): C 178.596 178.596 177.564 1.032 RESID 36 (R): CA 60.144 60.144 59.445 0.699 RESID 36 (R): CB 29.089 29.089 30.434 -1.345 RESID 36 (R): H 8.951 8.951 8.896 0.055 RESID 37 (D): N 116.410 116.410 118.877 -2.467 RESID 37 (D): HA 4.426 4.426 4.426 -0.000 RESID 37 (D): C 178.603 178.603 178.779 -0.176 RESID 37 (D): CA 57.755 57.755 57.752 0.003 RESID 37 (D): CB 40.190 40.190 40.389 -0.199 RESID 37 (D): H 8.454 8.454 7.921 0.533 RESID 38 (R): N 121.073 121.073 119.954 1.119 RESID 38 (R): HA 4.217 4.217 4.478 -0.261 RESID 38 (R): C 177.751 177.751 178.514 -0.763 RESID 38 (R): CA 57.614 57.614 58.259 -0.645 RESID 38 (R): CB 29.932 29.932 30.203 -0.271 RESID 38 (R): H 7.795 7.795 7.768 0.027 RESID 39 (R): N 119.603 119.603 118.812 0.791 RESID 39 (R): HA 3.674 3.674 4.061 -0.387 RESID 39 (R): C 177.405 177.405 179.134 -1.729 RESID 39 (R): CA 60.285 60.285 59.504 0.781 RESID 39 (R): CB 30.073 30.073 30.039 0.034 RESID 39 (R): H 8.650 8.650 7.673 0.977 RESID 40 (Y): N 116.995 116.995 120.713 -3.718 RESID 40 (Y): HA 4.071 4.071 4.215 -0.144 RESID 40 (Y): C 177.632 177.632 176.798 0.834 RESID 40 (Y): CA 62.392 62.392 60.951 1.441 RESID 40 (Y): CB 37.801 37.801 38.781 -0.980 RESID 40 (Y): H 7.893 7.893 7.950 -0.057 RESID 41 (E): N 120.324 120.324 118.728 1.596 RESID 41 (E): HA 4.139 4.139 3.828 0.311 RESID 41 (E): C 178.263 178.263 179.156 -0.893 RESID 41 (E): CA 58.036 58.036 59.362 -1.326 RESID 41 (E): CB 30.073 30.073 29.391 0.682 RESID 41 (E): H 7.687 7.687 7.932 -0.245 RESID 42 (V): N 120.030 120.030 115.051 4.979 RESID 42 (V): HA 3.521 3.521 4.143 -0.622 RESID 42 (V): C 177.248 177.248 177.177 0.071 RESID 42 (V): CA 66.186 66.186 64.678 1.508 RESID 42 (V): CB 32.602 32.602 31.200 1.402 RESID 42 (V): H 8.675 8.675 8.392 0.283 RESID 43 (A): N 119.887 119.887 122.418 -2.531 RESID 43 (A): HA 3.568 3.568 4.119 -0.551 RESID 43 (A): C 179.037 179.037 179.297 -0.260 RESID 43 (A): CA 56.069 56.069 54.467 1.602 RESID 43 (A): CB 17.426 17.426 18.752 -1.326 RESID 43 (A): H 8.026 8.026 7.200 0.826 RESID 44 (R): N 116.238 116.238 117.046 -0.808 RESID 44 (R): HA 4.001 4.001 4.100 -0.099 RESID 44 (R): C 180.290 180.290 178.416 1.874 RESID 44 (R): CA 59.301 59.301 57.859 1.442 RESID 44 (R): CB 30.073 30.073 30.025 0.048 RESID 44 (R): H 7.771 7.771 7.677 0.094 RESID 45 (V): N 118.391 118.391 114.835 3.556 RESID 45 (V): HA 3.810 3.810 4.102 -0.292 RESID 45 (V): C 177.986 177.986 176.740 1.246 RESID 45 (V): CA 65.203 65.203 64.670 0.533 RESID 45 (V): CB 32.602 32.602 31.701 0.901 RESID 45 (V): H 8.250 8.250 7.548 0.702 RESID 46 (L): N 116.008 116.008 120.005 -3.997 RESID 46 (L): HA 4.507 4.507 4.376 0.131 RESID 46 (L): C 176.657 176.657 176.765 -0.108 RESID 46 (L): CA 54.664 54.664 54.708 -0.044 RESID 46 (L): CB 42.175 42.175 42.251 -0.076 RESID 46 (L): H 7.896 7.896 7.602 0.294 RESID 47 (N): N 117.881 117.881 112.808 5.073 RESID 47 (N): HA 4.441 4.441 4.250 0.191 RESID 47 (N): C 173.788 173.788 173.801 -0.013 RESID 47 (N): CA 54.804 54.804 54.243 0.561 RESID 47 (N): CB 36.818 36.818 36.535 0.283 RESID 47 (N): H 7.992 7.992 7.805 0.187 RESID 48 (L): N 119.211 119.211 116.591 2.620 RESID 48 (L): HA 4.877 4.877 4.623 0.254 RESID 48 (L): C 176.505 176.505 175.637 0.868 RESID 48 (L): CA 52.832 52.832 53.002 -0.170 RESID 48 (L): CB 47.919 47.919 44.089 3.830 RESID 48 (L): H 8.517 8.517 7.737 0.780 RESID 49 (T): N 109.223 109.223 113.456 -4.233 RESID 49 (T): HA 4.648 4.648 4.622 0.026 RESID 49 (T): C 176.663 176.663 175.281 1.382 RESID 49 (T): CA 60.566 60.566 61.081 -0.515 RESID 49 (T): CB 70.824 70.824 70.975 -0.151 RESID 49 (T): H 8.694 8.694 8.139 0.555 RESID 50 (E): N 121.200 121.200 123.371 -2.171 RESID 50 (E): HA 3.653 3.653 4.040 -0.387 RESID 50 (E): C 178.500 178.500 179.142 -0.642 RESID 50 (E): CA 60.987 60.987 60.242 0.745 RESID 50 (E): CB 29.932 29.932 29.676 0.256 RESID 50 (E): H 9.184 9.184 8.809 0.376 RESID 51 (R): N 119.168 119.168 119.152 0.016 RESID 51 (R): HA 4.003 4.003 4.161 -0.158 RESID 51 (R): C 177.979 177.979 178.756 -0.777 RESID 51 (R): CA 59.301 59.301 59.288 0.013 RESID 51 (R): CB 30.073 30.073 29.877 0.196 RESID 51 (R): H 8.220 8.220 8.539 -0.319 RESID 52 (Q): N 117.548 117.548 118.448 -0.900 RESID 52 (Q): HA 4.089 4.089 4.188 -0.099 RESID 52 (Q): C 180.689 180.689 178.277 2.412 RESID 52 (Q): CA 59.863 59.863 59.231 0.632 RESID 52 (Q): CB 30.213 30.213 28.023 2.191 RESID 52 (Q): H 8.029 8.029 8.345 -0.316 RESID 53 (V): N 121.408 121.408 119.238 2.170 RESID 53 (V): HA 3.813 3.813 3.689 0.124 RESID 53 (V): C 176.662 176.662 178.122 -1.460 RESID 53 (V): CA 68.154 68.154 66.153 2.001 RESID 53 (V): CB 32.602 32.602 30.803 1.799 RESID 53 (V): H 8.004 8.004 7.794 0.210 RESID 54 (K): N 121.266 121.266 120.389 0.877 RESID 54 (K): HA 4.247 4.247 3.644 0.603 RESID 54 (K): C 179.996 179.996 179.286 0.710 RESID 54 (K): CA 60.004 60.004 59.863 0.141 RESID 54 (K): CB 32.602 32.602 32.222 0.380 RESID 54 (K): H 8.527 8.527 7.196 1.331 RESID 55 (I): N 119.453 119.453 119.612 -0.159 RESID 55 (I): HA 3.860 3.860 3.778 0.082 RESID 55 (I): C 177.548 177.548 177.941 -0.393 RESID 55 (I): CA 63.938 63.938 65.241 -1.303 RESID 55 (I): CB 38.223 38.223 37.711 0.512 RESID 55 (I): H 8.748 8.748 8.178 0.570 RESID 56 (W): N 122.220 122.220 121.847 0.373 RESID 56 (W): HA 3.907 3.907 4.273 -0.366 RESID 56 (W): C 180.094 180.094 178.108 1.986 RESID 56 (W): CA 63.938 63.938 61.004 2.934 RESID 56 (W): CB 29.370 29.370 29.888 -0.518 RESID 56 (W): H 8.076 8.076 8.311 -0.235 RESID 57 (F): N 119.464 119.464 119.706 -0.242 RESID 57 (F): HA 3.860 3.860 4.099 -0.239 RESID 57 (F): C 177.749 177.749 177.885 -0.136 RESID 57 (F): CA 63.938 63.938 61.446 2.492 RESID 57 (F): CB 39.628 39.628 39.087 0.541 RESID 57 (F): H 8.859 8.859 8.195 0.664 RESID 58 (Q): N 118.649 118.649 118.816 -0.167 RESID 58 (Q): HA 4.003 4.003 3.913 0.090 RESID 58 (Q): C 178.888 178.888 178.256 0.632 RESID 58 (Q): CA 59.301 59.301 58.904 0.397 RESID 58 (Q): CB 28.667 28.667 28.360 0.307 RESID 58 (Q): H 8.240 8.240 8.424 -0.184 RESID 59 (N): N 118.104 118.104 118.293 -0.189 RESID 59 (N): HA 4.317 4.317 4.281 0.036 RESID 59 (N): C 177.504 177.504 177.550 -0.046 RESID 59 (N): CA 56.210 56.210 56.078 0.132 RESID 59 (N): CB 37.801 37.801 37.996 -0.195 RESID 59 (N): H 8.320 8.320 8.020 0.300 RESID 60 (R): N 122.957 122.957 119.264 3.693 RESID 60 (R): HA 3.396 3.396 3.871 -0.475 RESID 60 (R): C 179.229 179.229 178.390 0.839 RESID 60 (R): CA 56.631 56.631 58.767 -2.136 RESID 60 (R): CB 28.387 28.387 30.276 -1.889 RESID 60 (R): H 8.113 8.113 7.661 0.452 RESID 61 (R): N 117.860 117.860 119.346 -1.486 RESID 61 (R): HA 4.089 4.089 4.052 0.037 RESID 61 (R): C 178.883 178.883 178.247 0.636 RESID 61 (R): CA 59.863 59.863 57.930 1.933 RESID 61 (R): CB 30.915 30.915 29.650 1.265 RESID 61 (R): H 7.902 7.902 7.415 0.487 RESID 62 (M): N 117.859 117.859 118.656 -0.797 RESID 62 (M): HA 4.263 4.263 3.916 0.347 RESID 62 (M): C 177.644 177.644 178.269 -0.625 RESID 62 (M): CA 57.474 57.474 59.482 -2.008 RESID 62 (M): CB 30.494 30.494 32.231 -1.737 RESID 62 (M): H 7.535 7.535 7.878 -0.343 RESID 63 (K): N 118.415 118.415 118.540 -0.125 RESID 63 (K): HA 4.132 4.132 3.984 0.148 RESID 63 (K): C 177.090 177.090 178.876 -1.786 RESID 63 (K): CA 57.615 57.615 59.094 -1.480 RESID 63 (K): CB 33.024 33.024 31.895 1.129 RESID 63 (K): H 7.426 7.426 7.707 -0.281 RESID 64 (M): N 117.987 117.987 116.141 1.846 RESID 64 (M): HA 4.271 4.271 4.415 -0.144 RESID 64 (M): C 176.223 176.223 176.987 -0.764 RESID 64 (M): CA 57.632 57.632 57.708 -0.076 RESID 64 (M): H 7.538 7.538 7.357 0.181 RESID 65 (K): N 120.643 120.643 118.923 1.720 RESID 65 (K): HA 4.299 4.299 4.199 0.100 RESID 65 (K): C 175.950 175.950 177.903 -1.953 RESID 65 (K): CA 57.632 57.632 57.528 0.104 RESID 65 (K): CB 33.024 33.024 32.661 0.362 RESID 65 (K): H 7.930 7.930 7.518 0.412 RESID 66 (K): N 122.089 122.089 119.349 2.740 RESID 66 (K): HA 4.271 4.271 4.293 -0.022 RESID 66 (K): C 176.302 176.302 176.672 -0.370 RESID 66 (K): CA 57.491 57.491 55.424 2.067 RESID 66 (K): CB 32.620 32.620 33.403 -0.783 RESID 66 (K): H 8.172 8.172 7.735 0.437 RESID 67 (M): N 119.918 119.918 120.420 -0.502 RESID 67 (M): HA 4.765 4.765 4.058 0.707 RESID 67 (M): C 175.047 175.047 174.852 0.195 RESID 67 (M): H 8.056 8.056 7.773 0.283 N HA C CA CB H RESID 3 (W): 2.437 0.148 0.278 0.037 0.134 -0.169 RESID 4 (I): 2.358 0.392 0.761 -1.222 3.363 -0.652 RESID 5 (H): 3.539 0.095 -0.280 -0.397 -1.897 0.184 RESID 6 (A): 2.650 0.264 2.309 -0.288 0.704 0.411 RESID 7 (R): -1.000 -0.090 1.745 0.754 -1.170 0.044 RESID 9 (T): -1.270 -0.203 0.683 0.512 0.304 -0.031 RESID 10 (R): 2.364 -0.139 0.653 0.393 0.304 -0.037 RESID 11 (K): 1.880 0.159 ----- -0.446 0.514 0.005 RESID 12 (K): -0.113 -0.122 -1.067 0.181 0.123 0.010 RESID 13 (R): 0.338 -0.083 -0.216 -1.228 -0.255 -0.511 RESID 14 (C): 6.939 -0.369 ----- 1.859 ----- 0.828 RESID 15 (P): ----- 0.128 -0.039 -0.473 0.027 ----- RESID 16 (Y): 0.463 0.277 1.782 -1.027 -0.187 -0.224 RESID 17 (T): -2.276 -0.209 -0.163 1.689 0.083 1.071 RESID 18 (K): -1.248 0.007 0.147 0.807 0.099 -0.035 RESID 19 (Y): -3.324 0.011 -0.413 -0.876 0.375 0.653 RESID 20 (Q): -1.757 -0.341 -0.871 -0.409 0.034 -0.789 RESID 21 (T): -2.068 -0.718 -1.237 1.588 -0.013 0.555 RESID 22 (L): -0.641 -0.589 2.279 0.481 0.268 0.669 RESID 23 (E): 0.759 -0.292 0.503 0.185 1.336 0.083 RESID 24 (L): 4.396 -0.616 -0.896 0.909 -4.446 -0.121 RESID 25 (E): 0.374 0.159 0.590 1.062 -0.263 -0.305 RESID 26 (K): 0.173 -0.464 0.837 1.858 -0.153 -0.299 RESID 27 (E): -1.202 0.064 0.225 0.918 -0.291 0.170 RESID 28 (F): 1.455 0.429 -0.646 1.254 0.435 1.248 RESID 29 (L): -3.695 0.076 1.478 -0.357 0.873 0.275 RESID 30 (F): -0.129 0.315 0.112 -0.341 0.754 -0.619 RESID 31 (N): -1.295 0.322 -2.848 -1.221 0.742 0.541 RESID 32 (M): 5.004 -0.579 -1.912 -0.132 -1.192 0.838 RESID 33 (Y): -1.062 0.203 1.137 -1.256 -0.597 0.158 RESID 34 (L): -0.471 -0.249 2.683 -0.044 -2.155 -0.020 RESID 35 (T): -1.703 -0.276 -0.073 -0.884 0.004 -0.422 RESID 36 (R): -3.758 -0.245 1.032 0.699 -1.345 0.055 RESID 37 (D): -2.467 -0.000 -0.176 0.003 -0.199 0.533 RESID 38 (R): 1.119 -0.261 -0.763 -0.645 -0.271 0.027 RESID 39 (R): 0.791 -0.387 -1.729 0.781 0.034 0.977 RESID 40 (Y): -3.718 -0.144 0.834 1.441 -0.980 -0.057 RESID 41 (E): 1.596 0.311 -0.893 -1.326 0.682 -0.245 RESID 42 (V): 4.979 -0.622 0.071 1.508 1.402 0.283 RESID 43 (A): -2.531 -0.551 -0.260 1.602 -1.326 0.826 RESID 44 (R): -0.808 -0.099 1.874 1.442 0.048 0.094 RESID 45 (V): 3.556 -0.292 1.246 0.533 0.901 0.702 RESID 46 (L): -3.997 0.131 -0.108 -0.044 -0.076 0.294 RESID 47 (N): 5.073 0.191 -0.013 0.561 0.283 0.187 RESID 48 (L): 2.620 0.254 0.868 -0.170 3.830 0.780 RESID 49 (T): -4.233 0.026 1.382 -0.515 -0.151 0.555 RESID 50 (E): -2.171 -0.387 -0.642 0.745 0.256 0.376 RESID 51 (R): 0.016 -0.158 -0.777 0.013 0.196 -0.319 RESID 52 (Q): -0.900 -0.099 2.412 0.632 2.191 -0.316 RESID 53 (V): 2.170 0.124 -1.460 2.001 1.799 0.210 RESID 54 (K): 0.877 0.603 0.710 0.141 0.380 1.331 RESID 55 (I): -0.159 0.082 -0.393 -1.303 0.512 0.570 RESID 56 (W): 0.373 -0.366 1.986 2.934 -0.518 -0.235 RESID 57 (F): -0.242 -0.239 -0.136 2.492 0.541 0.664 RESID 58 (Q): -0.167 0.090 0.632 0.397 0.307 -0.184 RESID 59 (N): -0.189 0.036 -0.046 0.132 -0.195 0.300 RESID 60 (R): 3.693 -0.475 0.839 -2.136 -1.889 0.452 RESID 61 (R): -1.486 0.037 0.636 1.933 1.265 0.487 RESID 62 (M): -0.797 0.347 -0.625 -2.008 -1.737 -0.343 RESID 63 (K): -0.125 0.148 -1.786 -1.480 1.129 -0.281 RESID 64 (M): 1.846 -0.144 -0.764 -0.076 ----- 0.181 RESID 65 (K): 1.720 0.100 -1.953 0.104 0.362 0.412 RESID 66 (K): 2.740 -0.022 -0.370 2.067 -0.783 0.437 RESID 67 (M): -0.502 0.707 0.195 ----- ----- 0.283 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 64 Average Difference: -0.417 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 65 Average Difference: 0.070 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 63 Average Difference: -0.109 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 64 Average Difference: -0.282 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 62 Average Difference: -0.030 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 64 Average Difference: -0.194 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 118.684 6.986 RESID 2 (N): HA 4.137 4.137 4.897 -0.760 RESID 2 (N): C 170.976 170.976 175.454 -4.478 RESID 2 (N): CA 53.812 53.812 53.983 -0.171 RESID 2 (N): CB 38.888 38.888 40.746 -1.858 RESID 2 (N): H 7.926 7.926 8.779 -0.853 RESID 3 (W): N 122.562 122.562 115.609 6.953 RESID 3 (W): HA 4.762 4.762 4.840 -0.078 RESID 3 (W): C 176.062 176.062 175.071 0.991 RESID 3 (W): CA 57.970 57.970 57.469 0.501 RESID 3 (W): CB 29.629 29.629 29.643 -0.014 RESID 3 (W): H 7.920 7.920 7.780 0.140 RESID 4 (I): N 122.339 122.339 119.054 3.285 RESID 4 (I): HA 4.171 4.171 4.028 0.143 RESID 4 (I): C 175.825 175.825 176.777 -0.952 RESID 4 (I): CA 61.409 61.409 60.956 0.453 RESID 4 (I): CB 38.645 38.645 37.255 1.391 RESID 4 (I): H 7.893 7.893 6.913 0.980 RESID 5 (H): N 122.699 122.699 121.466 1.233 RESID 5 (H): HA 4.528 4.528 4.314 0.214 RESID 5 (H): C 175.039 175.039 174.997 0.042 RESID 5 (H): CA 56.069 56.069 57.355 -1.286 RESID 5 (H): CB 30.634 30.634 29.621 1.013 RESID 5 (H): H 8.015 8.015 7.745 0.270 RESID 6 (A): N 125.335 125.335 121.088 4.247 RESID 6 (A): HA 4.268 4.268 4.111 0.157 RESID 6 (A): C 177.735 177.735 176.392 1.343 RESID 6 (A): CA 52.697 52.697 52.381 0.316 RESID 6 (A): CB 19.253 19.253 18.905 0.348 RESID 6 (A): H 8.183 8.183 8.014 0.169 RESID 7 (R): N 120.137 120.137 123.420 -3.283 RESID 7 (R): HA 4.291 4.291 4.475 -0.184 RESID 7 (R): C 176.556 176.556 175.365 1.191 RESID 7 (R): CA 56.226 56.226 55.681 0.545 RESID 7 (R): CB 30.933 30.933 30.391 0.542 RESID 7 (R): H 8.399 8.399 8.375 0.024 RESID 9 (T): N 115.696 115.696 116.319 -0.623 RESID 9 (T): HA 4.311 4.311 4.530 -0.219 RESID 9 (T): C 174.493 174.493 173.765 0.728 RESID 9 (T): CA 61.970 61.970 61.709 0.261 RESID 9 (T): CB 69.840 69.840 70.266 -0.427 RESID 9 (T): H 8.081 8.081 8.305 -0.224 RESID 10 (R): N 123.599 123.599 123.356 0.243 RESID 10 (R): HA 4.313 4.313 4.689 -0.376 RESID 10 (R): C 176.173 176.173 175.941 0.232 RESID 10 (R): CA 56.227 56.227 55.967 0.260 RESID 10 (R): CB 30.933 30.933 31.212 -0.279 RESID 10 (R): H 8.275 8.275 8.566 -0.291 RESID 11 (K): N 123.132 123.132 122.255 0.877 RESID 11 (K): HA 4.298 4.298 4.405 -0.107 RESID 11 (K): CA 56.648 56.648 56.390 0.258 RESID 11 (K): CB 33.181 33.181 33.351 -0.170 RESID 11 (K): H 8.334 8.334 8.762 -0.428 RESID 12 (K): N 123.229 123.229 121.812 1.417 RESID 12 (K): HA 4.254 4.254 4.529 -0.275 RESID 12 (K): C 176.124 176.124 176.391 -0.267 RESID 12 (K): CA 56.631 56.631 55.566 1.065 RESID 12 (K): CB 33.164 33.164 33.167 -0.003 RESID 12 (K): H 8.357 8.357 7.994 0.363 RESID 13 (R): N 123.166 123.166 121.763 1.403 RESID 13 (R): HA 4.317 4.317 4.464 -0.147 RESID 13 (R): C 175.831 175.831 176.085 -0.254 RESID 13 (R): CA 56.210 56.210 55.767 0.443 RESID 13 (R): CB 30.073 30.073 29.110 0.963 RESID 13 (R): H 8.439 8.439 8.744 -0.305 RESID 14 (C): N 123.412 123.412 122.216 1.196 RESID 14 (C): HA 4.614 4.614 4.343 0.271 RESID 14 (C): CA 56.771 56.771 58.613 -1.842 RESID 14 (C): H 8.542 8.542 8.845 -0.303 RESID 15 (P): HA 4.333 4.333 4.351 -0.018 RESID 15 (P): C 175.713 175.713 176.036 -0.323 RESID 15 (P): CA 63.798 63.798 64.023 -0.225 RESID 15 (P): CB 32.040 32.040 31.888 0.152 RESID 16 (Y): N 116.961 116.961 118.530 -1.569 RESID 16 (Y): HA 4.925 4.925 4.503 0.422 RESID 16 (Y): C 176.803 176.803 176.747 0.056 RESID 16 (Y): CA 56.583 56.583 58.948 -2.365 RESID 16 (Y): CB 40.045 40.045 37.590 2.455 RESID 16 (Y): H 7.539 7.539 8.032 -0.493 RESID 17 (T): N 115.107 115.107 119.344 -4.237 RESID 17 (T): HA 4.469 4.469 4.658 -0.189 RESID 17 (T): C 175.593 175.593 175.767 -0.174 RESID 17 (T): CA 60.987 60.987 60.303 0.684 RESID 17 (T): CB 71.240 71.240 71.238 0.002 RESID 17 (T): H 9.305 9.305 8.778 0.527 RESID 18 (K): N 123.297 123.297 120.882 2.415 RESID 18 (K): HA 4.091 4.091 4.073 0.018 RESID 18 (K): C 178.363 178.363 178.675 -0.312 RESID 18 (K): CA 60.004 60.004 59.893 0.111 RESID 18 (K): CB 32.040 32.040 32.316 -0.276 RESID 18 (K): H 8.990 8.990 8.796 0.194 RESID 19 (Y): N 118.372 118.372 119.777 -1.405 RESID 19 (Y): HA 4.171 4.171 4.030 0.141 RESID 19 (Y): C 176.959 176.959 177.293 -0.334 RESID 19 (Y): CA 61.409 61.409 62.269 -0.860 RESID 19 (Y): CB 38.802 38.802 38.406 0.396 RESID 19 (Y): H 8.334 8.334 8.268 0.066 RESID 20 (Q): N 116.238 116.238 117.443 -1.205 RESID 20 (Q): HA 3.536 3.536 3.864 -0.328 RESID 20 (Q): C 177.491 177.491 178.003 -0.512 RESID 20 (Q): CA 59.301 59.301 59.308 -0.007 RESID 20 (Q): CB 28.105 28.105 28.109 -0.004 RESID 20 (Q): H 7.771 7.771 8.379 -0.608 RESID 21 (T): N 112.943 112.943 115.238 -2.295 RESID 21 (T): HA 3.401 3.401 4.152 -0.751 RESID 21 (T): C 175.530 175.530 176.753 -1.223 RESID 21 (T): CA 67.451 67.451 65.694 1.757 RESID 21 (T): CB 68.856 68.856 68.893 -0.037 RESID 21 (T): H 8.468 8.468 7.771 0.697 RESID 22 (L): N 121.513 121.513 121.391 0.122 RESID 22 (L): HA 3.979 3.979 4.514 -0.535 RESID 22 (L): C 180.452 180.452 177.891 2.561 RESID 22 (L): CA 58.036 58.036 57.872 0.164 RESID 22 (L): CB 41.877 41.877 41.627 0.250 RESID 22 (L): H 8.054 8.054 7.627 0.427 RESID 23 (E): N 118.464 118.464 117.519 0.945 RESID 23 (E): HA 3.836 3.836 4.126 -0.290 RESID 23 (E): C 179.824 179.824 178.990 0.834 RESID 23 (E): CA 58.598 58.598 58.126 0.472 RESID 23 (E): CB 30.932 30.932 29.654 1.278 RESID 23 (E): H 7.732 7.732 7.536 0.196 RESID 24 (L): N 124.210 124.210 120.338 3.872 RESID 24 (L): HA 3.512 3.512 4.224 -0.712 RESID 24 (L): C 177.592 177.592 178.654 -1.062 RESID 24 (L): CA 58.458 58.458 57.999 0.459 RESID 24 (L): CB 37.520 37.520 42.272 -4.752 RESID 24 (L): H 8.335 8.335 8.106 0.229 RESID 25 (E): N 119.137 119.137 117.218 1.919 RESID 25 (E): HA 4.247 4.247 4.149 0.098 RESID 25 (E): C 179.021 179.021 178.715 0.306 RESID 25 (E): CA 60.003 60.003 58.915 1.088 RESID 25 (E): CB 28.668 28.668 29.022 -0.354 RESID 25 (E): H 7.912 7.912 8.269 -0.357 RESID 26 (K): N 118.579 118.579 118.542 0.037 RESID 26 (K): HA 3.917 3.917 4.327 -0.410 RESID 26 (K): C 179.351 179.351 178.520 0.831 RESID 26 (K): CA 60.003 60.003 58.202 1.801 RESID 26 (K): CB 32.602 32.602 32.511 0.091 RESID 26 (K): H 7.537 7.537 7.418 0.119 RESID 27 (E): N 120.048 120.048 119.786 0.262 RESID 27 (E): HA 4.145 4.145 4.152 -0.007 RESID 27 (E): C 178.189 178.189 178.075 0.114 RESID 27 (E): CA 59.020 59.020 58.195 0.825 RESID 27 (E): CB 28.527 28.527 28.887 -0.360 RESID 27 (E): H 7.849 7.849 7.587 0.262 RESID 28 (F): N 122.074 122.074 121.381 0.693 RESID 28 (F): HA 4.358 4.358 4.051 0.307 RESID 28 (F): C 176.148 176.148 176.549 -0.401 RESID 28 (F): CA 61.830 61.830 60.437 1.393 RESID 28 (F): CB 39.347 39.347 38.899 0.448 RESID 28 (F): H 8.893 8.893 7.537 1.356 RESID 29 (L): N 115.649 115.649 119.105 -3.456 RESID 29 (L): HA 3.963 3.963 3.965 -0.002 RESID 29 (L): C 179.362 179.362 177.855 1.507 RESID 29 (L): CA 56.350 56.350 56.366 -0.016 RESID 29 (L): CB 41.756 41.756 40.778 0.978 RESID 29 (L): H 7.919 7.919 7.436 0.483 RESID 30 (F): N 119.314 119.314 119.156 0.158 RESID 30 (F): HA 4.445 4.445 4.194 0.251 RESID 30 (F): C 176.451 176.451 175.960 0.491 RESID 30 (F): CA 59.582 59.582 58.644 0.938 RESID 30 (F): CB 39.628 39.628 39.031 0.597 RESID 30 (F): H 7.584 7.584 8.192 -0.608 RESID 31 (N): N 116.457 116.457 118.633 -2.176 RESID 31 (N): HA 4.592 4.592 4.143 0.449 RESID 31 (N): C 173.302 173.302 175.916 -2.614 RESID 31 (N): CA 53.961 53.961 55.138 -1.177 RESID 31 (N): CB 39.347 39.347 37.899 1.448 RESID 31 (N): H 8.375 8.375 8.004 0.371 RESID 32 (M): N 121.247 121.247 115.422 5.825 RESID 32 (M): HA 3.761 3.761 4.475 -0.714 RESID 32 (M): C 174.112 174.112 175.753 -1.641 RESID 32 (M): CA 57.474 57.474 56.340 1.134 RESID 32 (M): CB 33.586 33.586 34.597 -1.011 RESID 32 (M): H 8.185 8.185 7.553 0.632 RESID 33 (Y): N 115.333 115.333 114.987 0.346 RESID 33 (Y): HA 4.677 4.677 4.495 0.182 RESID 33 (Y): C 175.017 175.017 173.198 1.819 RESID 33 (Y): CA 57.193 57.193 57.461 -0.268 RESID 33 (Y): CB 40.190 40.190 39.546 0.644 RESID 33 (Y): H 7.758 7.758 7.089 0.669 RESID 34 (L): N 122.393 122.393 121.178 1.215 RESID 34 (L): HA 4.592 4.592 4.778 -0.186 RESID 34 (L): C 178.373 178.373 175.677 2.696 RESID 34 (L): CA 53.961 53.961 54.320 -0.359 RESID 34 (L): CB 43.844 43.844 45.656 -1.812 RESID 34 (L): H 8.293 8.293 8.384 -0.091 RESID 35 (T): N 113.078 113.078 116.002 -2.924 RESID 35 (T): HA 4.445 4.445 4.742 -0.297 RESID 35 (T): C 175.115 175.115 175.533 -0.418 RESID 35 (T): CA 59.582 59.582 60.347 -0.765 RESID 35 (T): CB 70.823 70.823 70.662 0.161 RESID 35 (T): H 7.729 7.729 8.227 -0.498 RESID 36 (R): N 122.118 122.118 125.010 -2.892 RESID 36 (R): HA 3.829 3.829 4.107 -0.278 RESID 36 (R): C 178.596 178.596 177.720 0.876 RESID 36 (R): CA 60.144 60.144 59.314 0.830 RESID 36 (R): CB 29.089 29.089 30.406 -1.317 RESID 36 (R): H 8.951 8.951 8.910 0.041 RESID 37 (D): N 116.410 116.410 119.324 -2.914 RESID 37 (D): HA 4.426 4.426 4.383 0.043 RESID 37 (D): C 178.603 178.603 178.881 -0.278 RESID 37 (D): CA 57.755 57.755 58.129 -0.374 RESID 37 (D): CB 40.190 40.190 40.356 -0.166 RESID 37 (D): H 8.454 8.454 7.966 0.488 RESID 38 (R): N 121.073 121.073 119.304 1.769 RESID 38 (R): HA 4.217 4.217 4.431 -0.214 RESID 38 (R): C 177.751 177.751 178.562 -0.811 RESID 38 (R): CA 57.614 57.614 58.404 -0.790 RESID 38 (R): CB 29.932 29.932 30.035 -0.103 RESID 38 (R): H 7.795 7.795 7.588 0.207 RESID 39 (R): N 119.603 119.603 119.124 0.479 RESID 39 (R): HA 3.674 3.674 4.077 -0.403 RESID 39 (R): C 177.405 177.405 179.292 -1.887 RESID 39 (R): CA 60.285 60.285 59.563 0.722 RESID 39 (R): CB 30.073 30.073 30.066 0.007 RESID 39 (R): H 8.650 8.650 7.714 0.936 RESID 40 (Y): N 116.995 116.995 120.891 -3.896 RESID 40 (Y): HA 4.071 4.071 4.218 -0.147 RESID 40 (Y): C 177.632 177.632 176.827 0.805 RESID 40 (Y): CA 62.392 62.392 60.690 1.702 RESID 40 (Y): CB 37.801 37.801 38.724 -0.923 RESID 40 (Y): H 7.893 7.893 8.388 -0.495 RESID 41 (E): N 120.324 120.324 118.780 1.544 RESID 41 (E): HA 4.139 4.139 3.746 0.393 RESID 41 (E): C 178.263 178.263 179.094 -0.831 RESID 41 (E): CA 58.036 58.036 59.301 -1.265 RESID 41 (E): CB 30.073 30.073 29.405 0.668 RESID 41 (E): H 7.687 7.687 7.910 -0.223 RESID 42 (V): N 120.030 120.030 114.890 5.140 RESID 42 (V): HA 3.521 3.521 4.094 -0.573 RESID 42 (V): C 177.248 177.248 177.514 -0.266 RESID 42 (V): CA 66.186 66.186 64.932 1.254 RESID 42 (V): CB 32.602 32.602 31.834 0.768 RESID 42 (V): H 8.675 8.675 8.435 0.240 RESID 43 (A): N 119.887 119.887 121.990 -2.103 RESID 43 (A): HA 3.568 3.568 4.127 -0.559 RESID 43 (A): C 179.037 179.037 179.281 -0.244 RESID 43 (A): CA 56.069 56.069 54.410 1.659 RESID 43 (A): CB 17.426 17.426 18.563 -1.137 RESID 43 (A): H 8.026 8.026 7.194 0.832 RESID 44 (R): N 116.238 116.238 117.633 -1.395 RESID 44 (R): HA 4.001 4.001 4.030 -0.029 RESID 44 (R): C 180.290 180.290 178.393 1.897 RESID 44 (R): CA 59.301 59.301 58.952 0.349 RESID 44 (R): CB 30.073 30.073 30.503 -0.430 RESID 44 (R): H 7.771 7.771 7.594 0.177 RESID 45 (V): N 118.391 118.391 114.536 3.855 RESID 45 (V): HA 3.810 3.810 4.111 -0.301 RESID 45 (V): C 177.986 177.986 176.968 1.018 RESID 45 (V): CA 65.203 65.203 64.887 0.316 RESID 45 (V): CB 32.602 32.602 32.354 0.248 RESID 45 (V): H 8.250 8.250 7.477 0.773 RESID 46 (L): N 116.008 116.008 120.227 -4.219 RESID 46 (L): HA 4.507 4.507 4.414 0.093 RESID 46 (L): C 176.657 176.657 176.365 0.292 RESID 46 (L): CA 54.664 54.664 54.574 0.090 RESID 46 (L): CB 42.175 42.175 42.111 0.064 RESID 46 (L): H 7.896 7.896 7.588 0.308 RESID 47 (N): N 117.881 117.881 114.838 3.043 RESID 47 (N): HA 4.441 4.441 4.397 0.044 RESID 47 (N): C 173.788 173.788 174.314 -0.526 RESID 47 (N): CA 54.804 54.804 54.312 0.492 RESID 47 (N): CB 36.818 36.818 36.250 0.568 RESID 47 (N): H 7.992 7.992 7.986 0.006 RESID 48 (L): N 119.211 119.211 116.893 2.318 RESID 48 (L): HA 4.877 4.877 4.698 0.179 RESID 48 (L): C 176.505 176.505 175.957 0.548 RESID 48 (L): CA 52.832 52.832 52.628 0.204 RESID 48 (L): CB 47.919 47.919 44.495 3.424 RESID 48 (L): H 8.517 8.517 7.981 0.536 RESID 49 (T): N 109.223 109.223 113.438 -4.215 RESID 49 (T): HA 4.648 4.648 4.572 0.076 RESID 49 (T): C 176.663 176.663 175.562 1.101 RESID 49 (T): CA 60.566 60.566 61.148 -0.582 RESID 49 (T): CB 70.824 70.824 70.996 -0.172 RESID 49 (T): H 8.694 8.694 8.351 0.343 RESID 50 (E): N 121.200 121.200 122.876 -1.676 RESID 50 (E): HA 3.653 3.653 4.378 -0.725 RESID 50 (E): C 178.500 178.500 178.222 0.278 RESID 50 (E): CA 60.987 60.987 60.524 0.463 RESID 50 (E): CB 29.932 29.932 29.495 0.437 RESID 50 (E): H 9.184 9.184 9.028 0.156 RESID 51 (R): N 119.168 119.168 117.858 1.310 RESID 51 (R): HA 4.003 4.003 4.326 -0.323 RESID 51 (R): C 177.979 177.979 178.331 -0.352 RESID 51 (R): CA 59.301 59.301 58.526 0.775 RESID 51 (R): CB 30.073 30.073 29.394 0.679 RESID 51 (R): H 8.220 8.220 8.771 -0.551 RESID 52 (Q): N 117.548 117.548 119.121 -1.573 RESID 52 (Q): HA 4.089 4.089 4.138 -0.049 RESID 52 (Q): C 180.689 180.689 178.277 2.412 RESID 52 (Q): CA 59.863 59.863 59.170 0.693 RESID 52 (Q): CB 30.213 30.213 28.180 2.033 RESID 52 (Q): H 8.029 8.029 8.228 -0.199 RESID 53 (V): N 121.408 121.408 119.259 2.149 RESID 53 (V): HA 3.813 3.813 3.689 0.124 RESID 53 (V): C 176.662 176.662 176.629 0.033 RESID 53 (V): CA 68.154 68.154 65.933 2.221 RESID 53 (V): CB 32.602 32.602 31.869 0.733 RESID 53 (V): H 8.004 8.004 7.564 0.440 RESID 54 (K): N 121.266 121.266 119.699 1.567 RESID 54 (K): HA 4.247 4.247 3.753 0.494 RESID 54 (K): C 179.996 179.996 178.996 1.000 RESID 54 (K): CA 60.004 60.004 59.510 0.494 RESID 54 (K): CB 32.602 32.602 31.540 1.062 RESID 54 (K): H 8.527 8.527 7.264 1.263 RESID 55 (I): N 119.453 119.453 119.925 -0.472 RESID 55 (I): HA 3.860 3.860 3.759 0.101 RESID 55 (I): C 177.548 177.548 177.886 -0.338 RESID 55 (I): CA 63.938 63.938 64.759 -0.821 RESID 55 (I): CB 38.223 38.223 37.532 0.691 RESID 55 (I): H 8.748 8.748 8.060 0.688 RESID 56 (W): N 122.220 122.220 122.495 -0.275 RESID 56 (W): HA 3.907 3.907 4.152 -0.245 RESID 56 (W): C 180.094 180.094 177.684 2.410 RESID 56 (W): CA 63.938 63.938 62.179 1.759 RESID 56 (W): CB 29.370 29.370 29.018 0.352 RESID 56 (W): H 8.076 8.076 7.761 0.315 RESID 57 (F): N 119.464 119.464 117.273 2.191 RESID 57 (F): HA 3.860 3.860 3.782 0.078 RESID 57 (F): C 177.749 177.749 178.048 -0.299 RESID 57 (F): CA 63.938 63.938 62.082 1.856 RESID 57 (F): CB 39.628 39.628 38.596 1.032 RESID 57 (F): H 8.859 8.859 7.671 1.188 RESID 58 (Q): N 118.649 118.649 118.193 0.456 RESID 58 (Q): HA 4.003 4.003 3.962 0.041 RESID 58 (Q): C 178.888 178.888 178.704 0.184 RESID 58 (Q): CA 59.301 59.301 59.199 0.102 RESID 58 (Q): CB 28.667 28.667 28.490 0.177 RESID 58 (Q): H 8.240 8.240 8.132 0.108 RESID 59 (N): N 118.104 118.104 117.616 0.488 RESID 59 (N): HA 4.317 4.317 4.388 -0.071 RESID 59 (N): C 177.504 177.504 177.245 0.259 RESID 59 (N): CA 56.210 56.210 56.187 0.023 RESID 59 (N): CB 37.801 37.801 38.309 -0.508 RESID 59 (N): H 8.320 8.320 8.002 0.318 RESID 60 (R): N 122.957 122.957 119.824 3.133 RESID 60 (R): HA 3.396 3.396 3.791 -0.395 RESID 60 (R): C 179.229 179.229 178.468 0.761 RESID 60 (R): CA 56.631 56.631 59.006 -2.375 RESID 60 (R): CB 28.387 28.387 29.903 -1.516 RESID 60 (R): H 8.113 8.113 7.662 0.451 RESID 61 (R): N 117.860 117.860 117.788 0.072 RESID 61 (R): HA 4.089 4.089 4.202 -0.113 RESID 61 (R): C 178.883 178.883 178.463 0.420 RESID 61 (R): CA 59.863 59.863 58.188 1.675 RESID 61 (R): CB 30.915 30.915 29.888 1.027 RESID 61 (R): H 7.902 7.902 7.683 0.219 RESID 62 (M): N 117.859 117.859 118.670 -0.811 RESID 62 (M): HA 4.263 4.263 4.124 0.139 RESID 62 (M): C 177.644 177.644 178.112 -0.468 RESID 62 (M): CA 57.474 57.474 59.088 -1.614 RESID 62 (M): CB 30.494 30.494 32.044 -1.550 RESID 62 (M): H 7.535 7.535 7.413 0.122 RESID 63 (K): N 118.415 118.415 117.956 0.459 RESID 63 (K): HA 4.132 4.132 3.984 0.148 RESID 63 (K): C 177.090 177.090 178.760 -1.670 RESID 63 (K): CA 57.615 57.615 59.203 -1.588 RESID 63 (K): CB 33.024 33.024 31.981 1.043 RESID 63 (K): H 7.426 7.426 8.019 -0.593 RESID 64 (M): N 117.987 117.987 116.184 1.803 RESID 64 (M): HA 4.271 4.271 4.410 -0.139 RESID 64 (M): C 176.223 176.223 177.092 -0.869 RESID 64 (M): CA 57.632 57.632 57.685 -0.053 RESID 64 (M): H 7.538 7.538 7.361 0.177 RESID 65 (K): N 120.643 120.643 118.122 2.521 RESID 65 (K): HA 4.299 4.299 4.253 0.046 RESID 65 (K): C 175.950 175.950 177.219 -1.269 RESID 65 (K): CA 57.632 57.632 57.240 0.392 RESID 65 (K): CB 33.024 33.024 32.568 0.456 RESID 65 (K): H 7.930 7.930 7.452 0.478 RESID 66 (K): N 122.089 122.089 116.442 5.647 RESID 66 (K): HA 4.271 4.271 4.407 -0.136 RESID 66 (K): C 176.302 176.302 176.324 -0.022 RESID 66 (K): CA 57.491 57.491 55.856 1.635 RESID 66 (K): CB 32.620 32.620 33.925 -1.305 RESID 66 (K): H 8.172 8.172 7.621 0.551 RESID 67 (M): N 119.918 119.918 115.965 3.953 RESID 67 (M): HA 4.765 4.765 3.954 0.811 RESID 67 (M): C 175.047 175.047 174.958 0.089 RESID 67 (M): H 8.056 8.056 7.576 0.480 N HA C CA CB H RESID 3 (W): 6.953 -0.078 0.991 0.501 -0.014 0.140 RESID 4 (I): 3.285 0.143 -0.952 0.453 1.391 0.980 RESID 5 (H): 1.233 0.214 0.042 -1.286 1.013 0.270 RESID 6 (A): 4.247 0.157 1.343 0.316 0.348 0.169 RESID 7 (R): -3.283 -0.184 1.191 0.545 0.542 0.024 RESID 9 (T): -0.623 -0.219 0.728 0.261 -0.427 -0.224 RESID 10 (R): 0.243 -0.376 0.232 0.260 -0.279 -0.291 RESID 11 (K): 0.877 -0.107 ----- 0.258 -0.170 -0.428 RESID 12 (K): 1.417 -0.275 -0.267 1.065 -0.003 0.363 RESID 13 (R): 1.403 -0.147 -0.254 0.443 0.963 -0.305 RESID 14 (C): 1.196 0.271 ----- -1.842 ----- -0.303 RESID 15 (P): ----- -0.018 -0.323 -0.225 0.152 ----- RESID 16 (Y): -1.569 0.422 0.056 -2.365 2.455 -0.493 RESID 17 (T): -4.237 -0.189 -0.174 0.684 0.002 0.527 RESID 18 (K): 2.415 0.018 -0.312 0.111 -0.276 0.194 RESID 19 (Y): -1.405 0.141 -0.334 -0.860 0.396 0.066 RESID 20 (Q): -1.205 -0.328 -0.512 -0.007 -0.004 -0.608 RESID 21 (T): -2.295 -0.751 -1.223 1.757 -0.037 0.697 RESID 22 (L): 0.122 -0.535 2.561 0.164 0.250 0.427 RESID 23 (E): 0.945 -0.290 0.834 0.472 1.278 0.196 RESID 24 (L): 3.872 -0.712 -1.062 0.459 -4.752 0.229 RESID 25 (E): 1.919 0.098 0.306 1.088 -0.354 -0.357 RESID 26 (K): 0.037 -0.410 0.831 1.801 0.091 0.119 RESID 27 (E): 0.262 -0.007 0.114 0.825 -0.360 0.262 RESID 28 (F): 0.693 0.307 -0.401 1.393 0.448 1.356 RESID 29 (L): -3.456 -0.002 1.507 -0.016 0.978 0.483 RESID 30 (F): 0.158 0.251 0.491 0.938 0.597 -0.608 RESID 31 (N): -2.176 0.449 -2.614 -1.177 1.448 0.371 RESID 32 (M): 5.825 -0.714 -1.641 1.134 -1.011 0.632 RESID 33 (Y): 0.346 0.182 1.819 -0.268 0.644 0.669 RESID 34 (L): 1.215 -0.186 2.696 -0.359 -1.812 -0.091 RESID 35 (T): -2.924 -0.297 -0.418 -0.765 0.161 -0.498 RESID 36 (R): -2.892 -0.278 0.876 0.830 -1.317 0.041 RESID 37 (D): -2.914 0.043 -0.278 -0.374 -0.166 0.488 RESID 38 (R): 1.769 -0.214 -0.811 -0.790 -0.103 0.207 RESID 39 (R): 0.479 -0.403 -1.887 0.722 0.007 0.936 RESID 40 (Y): -3.896 -0.147 0.805 1.702 -0.923 -0.495 RESID 41 (E): 1.544 0.393 -0.831 -1.265 0.668 -0.223 RESID 42 (V): 5.140 -0.573 -0.266 1.254 0.768 0.240 RESID 43 (A): -2.103 -0.559 -0.244 1.659 -1.137 0.832 RESID 44 (R): -1.395 -0.029 1.897 0.349 -0.430 0.177 RESID 45 (V): 3.855 -0.301 1.018 0.316 0.248 0.773 RESID 46 (L): -4.219 0.093 0.292 0.090 0.064 0.308 RESID 47 (N): 3.043 0.044 -0.526 0.492 0.568 0.006 RESID 48 (L): 2.318 0.179 0.548 0.204 3.424 0.536 RESID 49 (T): -4.215 0.076 1.101 -0.582 -0.172 0.343 RESID 50 (E): -1.676 -0.725 0.278 0.463 0.437 0.156 RESID 51 (R): 1.310 -0.323 -0.352 0.775 0.679 -0.551 RESID 52 (Q): -1.573 -0.049 2.412 0.693 2.033 -0.199 RESID 53 (V): 2.149 0.124 0.033 2.221 0.733 0.440 RESID 54 (K): 1.567 0.494 1.000 0.494 1.062 1.263 RESID 55 (I): -0.472 0.101 -0.338 -0.821 0.691 0.688 RESID 56 (W): -0.275 -0.245 2.410 1.759 0.352 0.315 RESID 57 (F): 2.191 0.078 -0.299 1.856 1.032 1.188 RESID 58 (Q): 0.456 0.041 0.184 0.102 0.177 0.108 RESID 59 (N): 0.488 -0.071 0.259 0.023 -0.508 0.318 RESID 60 (R): 3.133 -0.395 0.761 -2.375 -1.516 0.451 RESID 61 (R): 0.072 -0.113 0.420 1.675 1.027 0.219 RESID 62 (M): -0.811 0.139 -0.468 -1.614 -1.550 0.122 RESID 63 (K): 0.459 0.148 -1.670 -1.588 1.043 -0.593 RESID 64 (M): 1.803 -0.139 -0.869 -0.053 ----- 0.177 RESID 65 (K): 2.521 0.046 -1.269 0.392 0.456 0.478 RESID 66 (K): 5.647 -0.136 -0.022 1.635 -1.305 0.551 RESID 67 (M): 3.953 0.811 0.089 ----- ----- 0.480 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 64 Average Difference: -0.624 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 65 Average Difference: 0.090 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 63 Average Difference: -0.080 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 64 Average Difference: -0.247 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.148 ppm Count: 62 Average Difference: -0.131 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 64 Average Difference: -0.202 +/- 0.478 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 117.142 8.528 RESID 2 (N): HA 4.137 4.137 4.917 -0.780 RESID 2 (N): C 170.976 170.976 175.211 -4.235 RESID 2 (N): CA 53.812 53.812 51.546 2.266 RESID 2 (N): CB 38.888 38.888 39.725 -0.837 RESID 2 (N): H 7.926 7.926 7.969 -0.043 RESID 3 (W): N 122.562 122.562 116.613 5.949 RESID 3 (W): HA 4.762 4.762 4.857 -0.095 RESID 3 (W): C 176.062 176.062 176.216 -0.154 RESID 3 (W): CA 57.970 57.970 57.017 0.953 RESID 3 (W): CB 29.629 29.629 29.038 0.591 RESID 3 (W): H 7.920 7.920 7.837 0.083 RESID 4 (I): N 122.339 122.339 114.650 7.689 RESID 4 (I): HA 4.171 4.171 4.243 -0.072 RESID 4 (I): C 175.825 175.825 176.245 -0.420 RESID 4 (I): CA 61.409 61.409 62.316 -0.907 RESID 4 (I): CB 38.645 38.645 37.895 0.750 RESID 4 (I): H 7.893 7.893 7.316 0.577 RESID 5 (H): N 122.699 122.699 115.400 7.299 RESID 5 (H): HA 4.528 4.528 4.708 -0.180 RESID 5 (H): C 175.039 175.039 175.154 -0.115 RESID 5 (H): CA 56.069 56.069 55.532 0.537 RESID 5 (H): CB 30.634 30.634 31.389 -0.755 RESID 5 (H): H 8.015 8.015 7.399 0.616 RESID 6 (A): N 125.335 125.335 122.795 2.540 RESID 6 (A): HA 4.268 4.268 3.918 0.350 RESID 6 (A): C 177.735 177.735 178.056 -0.321 RESID 6 (A): CA 52.697 52.697 52.915 -0.218 RESID 6 (A): CB 19.253 19.253 18.368 0.885 RESID 6 (A): H 8.183 8.183 6.888 1.295 RESID 7 (R): N 120.137 120.137 121.377 -1.240 RESID 7 (R): HA 4.291 4.291 4.277 0.014 RESID 7 (R): C 176.556 176.556 176.357 0.199 RESID 7 (R): CA 56.226 56.226 56.255 -0.029 RESID 7 (R): CB 30.933 30.933 30.478 0.455 RESID 7 (R): H 8.399 8.399 8.551 -0.152 RESID 9 (T): N 115.696 115.696 117.142 -1.446 RESID 9 (T): HA 4.311 4.311 4.422 -0.111 RESID 9 (T): C 174.493 174.493 175.260 -0.767 RESID 9 (T): CA 61.970 61.970 62.375 -0.405 RESID 9 (T): CB 69.840 69.840 69.472 0.368 RESID 9 (T): H 8.081 8.081 8.765 -0.684 RESID 10 (R): N 123.599 123.599 125.067 -1.468 RESID 10 (R): HA 4.313 4.313 4.411 -0.098 RESID 10 (R): C 176.173 176.173 175.815 0.358 RESID 10 (R): CA 56.227 56.227 55.440 0.787 RESID 10 (R): CB 30.933 30.933 29.908 1.025 RESID 10 (R): H 8.275 8.275 8.736 -0.461 RESID 11 (K): N 123.132 123.132 118.894 4.238 RESID 11 (K): HA 4.298 4.298 4.138 0.160 RESID 11 (K): CA 56.648 56.648 57.171 -0.523 RESID 11 (K): CB 33.181 33.181 32.580 0.601 RESID 11 (K): H 8.334 8.334 7.802 0.532 RESID 12 (K): N 123.229 123.229 120.688 2.541 RESID 12 (K): HA 4.254 4.254 4.419 -0.165 RESID 12 (K): C 176.124 176.124 175.615 0.509 RESID 12 (K): CA 56.631 56.631 56.483 0.149 RESID 12 (K): CB 33.164 33.164 33.603 -0.439 RESID 12 (K): H 8.357 8.357 8.594 -0.237 RESID 13 (R): N 123.166 123.166 117.274 5.892 RESID 13 (R): HA 4.317 4.317 4.466 -0.149 RESID 13 (R): C 175.831 175.831 175.022 0.809 RESID 13 (R): CA 56.210 56.210 56.448 -0.238 RESID 13 (R): CB 30.073 30.073 31.154 -1.081 RESID 13 (R): H 8.439 8.439 7.917 0.522 RESID 14 (C): N 123.412 123.412 119.750 3.662 RESID 14 (C): HA 4.614 4.614 4.484 0.130 RESID 14 (C): CA 56.771 56.771 57.218 -0.446 RESID 14 (C): H 8.542 8.542 8.172 0.370 RESID 15 (P): HA 4.333 4.333 4.396 -0.063 RESID 15 (P): C 175.713 175.713 175.780 -0.067 RESID 15 (P): CA 63.798 63.798 63.501 0.297 RESID 15 (P): CB 32.040 32.040 31.809 0.231 RESID 16 (Y): N 116.961 116.961 117.548 -0.587 RESID 16 (Y): HA 4.925 4.925 4.997 -0.072 RESID 16 (Y): C 176.803 176.803 175.484 1.319 RESID 16 (Y): CA 56.583 56.583 55.980 0.604 RESID 16 (Y): CB 40.045 40.045 38.968 1.077 RESID 16 (Y): H 7.539 7.539 7.427 0.112 RESID 17 (T): N 115.107 115.107 115.001 0.106 RESID 17 (T): HA 4.469 4.469 4.630 -0.161 RESID 17 (T): C 175.593 175.593 175.765 -0.172 RESID 17 (T): CA 60.987 60.987 60.154 0.833 RESID 17 (T): CB 71.240 71.240 71.497 -0.257 RESID 17 (T): H 9.305 9.305 8.216 1.089 RESID 18 (K): N 123.297 123.297 119.821 3.476 RESID 18 (K): HA 4.091 4.091 4.194 -0.103 RESID 18 (K): C 178.363 178.363 178.511 -0.148 RESID 18 (K): CA 60.004 60.004 58.735 1.269 RESID 18 (K): CB 32.040 32.040 31.370 0.670 RESID 18 (K): H 8.990 8.990 8.840 0.150 RESID 19 (Y): N 118.372 118.372 121.804 -3.432 RESID 19 (Y): HA 4.171 4.171 4.227 -0.056 RESID 19 (Y): C 176.959 176.959 177.590 -0.631 RESID 19 (Y): CA 61.409 61.409 61.742 -0.333 RESID 19 (Y): CB 38.802 38.802 39.085 -0.283 RESID 19 (Y): H 8.334 8.334 8.118 0.216 RESID 20 (Q): N 116.238 116.238 118.301 -2.063 RESID 20 (Q): HA 3.536 3.536 3.864 -0.328 RESID 20 (Q): C 177.491 177.491 178.171 -0.680 RESID 20 (Q): CA 59.301 59.301 59.371 -0.070 RESID 20 (Q): CB 28.105 28.105 28.561 -0.456 RESID 20 (Q): H 7.771 7.771 7.854 -0.083 RESID 21 (T): N 112.943 112.943 115.054 -2.111 RESID 21 (T): HA 3.401 3.401 3.968 -0.567 RESID 21 (T): C 175.530 175.530 176.500 -0.970 RESID 21 (T): CA 67.451 67.451 65.725 1.726 RESID 21 (T): CB 68.856 68.856 68.871 -0.015 RESID 21 (T): H 8.468 8.468 7.733 0.735 RESID 22 (L): N 121.513 121.513 121.090 0.423 RESID 22 (L): HA 3.979 3.979 4.337 -0.358 RESID 22 (L): C 180.452 180.452 178.167 2.285 RESID 22 (L): CA 58.036 58.036 57.984 0.052 RESID 22 (L): CB 41.877 41.877 41.468 0.409 RESID 22 (L): H 8.054 8.054 7.454 0.600 RESID 23 (E): N 118.464 118.464 117.780 0.684 RESID 23 (E): HA 3.836 3.836 4.112 -0.276 RESID 23 (E): C 179.824 179.824 179.189 0.635 RESID 23 (E): CA 58.598 58.598 58.357 0.241 RESID 23 (E): CB 30.932 30.932 29.534 1.398 RESID 23 (E): H 7.732 7.732 7.547 0.185 RESID 24 (L): N 124.210 124.210 119.455 4.755 RESID 24 (L): HA 3.512 3.512 4.029 -0.517 RESID 24 (L): C 177.592 177.592 178.520 -0.928 RESID 24 (L): CA 58.458 58.458 57.602 0.856 RESID 24 (L): CB 37.520 37.520 41.830 -4.310 RESID 24 (L): H 8.335 8.335 7.929 0.406 RESID 25 (E): N 119.137 119.137 117.017 2.120 RESID 25 (E): HA 4.247 4.247 4.241 0.006 RESID 25 (E): C 179.021 179.021 178.709 0.312 RESID 25 (E): CA 60.003 60.003 58.475 1.528 RESID 25 (E): CB 28.668 28.668 29.395 -0.727 RESID 25 (E): H 7.912 7.912 8.175 -0.263 RESID 26 (K): N 118.579 118.579 118.695 -0.116 RESID 26 (K): HA 3.917 3.917 4.356 -0.439 RESID 26 (K): C 179.351 179.351 178.743 0.608 RESID 26 (K): CA 60.003 60.003 57.294 2.709 RESID 26 (K): CB 32.602 32.602 32.120 0.482 RESID 26 (K): H 7.537 7.537 7.683 -0.146 RESID 27 (E): N 120.048 120.048 120.724 -0.676 RESID 27 (E): HA 4.145 4.145 4.085 0.060 RESID 27 (E): C 178.189 178.189 177.847 0.342 RESID 27 (E): CA 59.020 59.020 57.895 1.125 RESID 27 (E): CB 28.527 28.527 28.866 -0.339 RESID 27 (E): H 7.849 7.849 7.706 0.143 RESID 28 (F): N 122.074 122.074 120.156 1.918 RESID 28 (F): HA 4.358 4.358 3.642 0.716 RESID 28 (F): C 176.148 176.148 176.689 -0.541 RESID 28 (F): CA 61.830 61.830 60.182 1.648 RESID 28 (F): CB 39.347 39.347 38.919 0.428 RESID 28 (F): H 8.893 8.893 7.483 1.410 RESID 29 (L): N 115.649 115.649 119.539 -3.890 RESID 29 (L): HA 3.963 3.963 3.859 0.104 RESID 29 (L): C 179.362 179.362 178.565 0.797 RESID 29 (L): CA 56.350 56.350 57.034 -0.684 RESID 29 (L): CB 41.756 41.756 41.200 0.556 RESID 29 (L): H 7.919 7.919 7.503 0.416 RESID 30 (F): N 119.314 119.314 118.631 0.683 RESID 30 (F): HA 4.445 4.445 4.140 0.305 RESID 30 (F): C 176.451 176.451 176.237 0.214 RESID 30 (F): CA 59.582 59.582 59.053 0.529 RESID 30 (F): CB 39.628 39.628 38.601 1.027 RESID 30 (F): H 7.584 7.584 7.981 -0.397 RESID 31 (N): N 116.457 116.457 118.184 -1.727 RESID 31 (N): HA 4.592 4.592 4.211 0.381 RESID 31 (N): C 173.302 173.302 176.258 -2.956 RESID 31 (N): CA 53.961 53.961 55.308 -1.347 RESID 31 (N): CB 39.347 39.347 38.389 0.958 RESID 31 (N): H 8.375 8.375 7.865 0.510 RESID 32 (M): N 121.247 121.247 115.932 5.315 RESID 32 (M): HA 3.761 3.761 4.225 -0.464 RESID 32 (M): C 174.112 174.112 175.985 -1.873 RESID 32 (M): CA 57.474 57.474 56.569 0.905 RESID 32 (M): CB 33.586 33.586 33.719 -0.133 RESID 32 (M): H 8.185 8.185 7.479 0.706 RESID 33 (Y): N 115.333 115.333 116.887 -1.554 RESID 33 (Y): HA 4.677 4.677 4.483 0.194 RESID 33 (Y): C 175.017 175.017 174.287 0.730 RESID 33 (Y): CA 57.193 57.193 58.153 -0.960 RESID 33 (Y): CB 40.190 40.190 40.271 -0.081 RESID 33 (Y): H 7.758 7.758 7.750 0.008 RESID 34 (L): N 122.393 122.393 123.156 -0.763 RESID 34 (L): HA 4.592 4.592 4.737 -0.145 RESID 34 (L): C 178.373 178.373 176.053 2.320 RESID 34 (L): CA 53.961 53.961 54.420 -0.459 RESID 34 (L): CB 43.844 43.844 45.957 -2.113 RESID 34 (L): H 8.293 8.293 8.241 0.052 RESID 35 (T): N 113.078 113.078 116.045 -2.967 RESID 35 (T): HA 4.445 4.445 4.779 -0.334 RESID 35 (T): C 175.115 175.115 175.117 -0.002 RESID 35 (T): CA 59.582 59.582 60.332 -0.750 RESID 35 (T): CB 70.823 70.823 70.490 0.333 RESID 35 (T): H 7.729 7.729 8.285 -0.556 RESID 36 (R): N 122.118 122.118 125.171 -3.053 RESID 36 (R): HA 3.829 3.829 4.061 -0.232 RESID 36 (R): C 178.596 178.596 177.516 1.080 RESID 36 (R): CA 60.144 60.144 59.417 0.727 RESID 36 (R): CB 29.089 29.089 30.357 -1.268 RESID 36 (R): H 8.951 8.951 8.885 0.066 RESID 37 (D): N 116.410 116.410 117.731 -1.321 RESID 37 (D): HA 4.426 4.426 4.405 0.021 RESID 37 (D): C 178.603 178.603 178.101 0.502 RESID 37 (D): CA 57.755 57.755 57.879 -0.124 RESID 37 (D): CB 40.190 40.190 40.498 -0.308 RESID 37 (D): H 8.454 8.454 7.836 0.618 RESID 38 (R): N 121.073 121.073 120.288 0.785 RESID 38 (R): HA 4.217 4.217 4.410 -0.193 RESID 38 (R): C 177.751 177.751 178.077 -0.326 RESID 38 (R): CA 57.614 57.614 58.331 -0.718 RESID 38 (R): CB 29.932 29.932 30.046 -0.114 RESID 38 (R): H 7.795 7.795 7.709 0.086 RESID 39 (R): N 119.603 119.603 119.018 0.585 RESID 39 (R): HA 3.674 3.674 4.077 -0.403 RESID 39 (R): C 177.405 177.405 179.186 -1.781 RESID 39 (R): CA 60.285 60.285 59.125 1.160 RESID 39 (R): CB 30.073 30.073 29.747 0.326 RESID 39 (R): H 8.650 8.650 7.629 1.021 RESID 40 (Y): N 116.995 116.995 121.038 -4.043 RESID 40 (Y): HA 4.071 4.071 4.151 -0.080 RESID 40 (Y): C 177.632 177.632 176.604 1.028 RESID 40 (Y): CA 62.392 62.392 60.954 1.438 RESID 40 (Y): CB 37.801 37.801 38.696 -0.895 RESID 40 (Y): H 7.893 7.893 8.168 -0.275 RESID 41 (E): N 120.324 120.324 118.633 1.691 RESID 41 (E): HA 4.139 4.139 3.763 0.376 RESID 41 (E): C 178.263 178.263 179.004 -0.741 RESID 41 (E): CA 58.036 58.036 59.221 -1.185 RESID 41 (E): CB 30.073 30.073 29.338 0.735 RESID 41 (E): H 7.687 7.687 7.831 -0.144 RESID 42 (V): N 120.030 120.030 114.054 5.976 RESID 42 (V): HA 3.521 3.521 4.143 -0.622 RESID 42 (V): C 177.248 177.248 177.208 0.040 RESID 42 (V): CA 66.186 66.186 64.509 1.677 RESID 42 (V): CB 32.602 32.602 31.718 0.884 RESID 42 (V): H 8.675 8.675 8.202 0.473 RESID 43 (A): N 119.887 119.887 122.117 -2.230 RESID 43 (A): HA 3.568 3.568 4.103 -0.535 RESID 43 (A): C 179.037 179.037 179.336 -0.299 RESID 43 (A): CA 56.069 56.069 54.360 1.709 RESID 43 (A): CB 17.426 17.426 18.685 -1.259 RESID 43 (A): H 8.026 8.026 7.502 0.524 RESID 44 (R): N 116.238 116.238 116.937 -0.699 RESID 44 (R): HA 4.001 4.001 4.059 -0.058 RESID 44 (R): C 180.290 180.290 178.286 2.004 RESID 44 (R): CA 59.301 59.301 57.687 1.614 RESID 44 (R): CB 30.073 30.073 30.069 0.004 RESID 44 (R): H 7.771 7.771 7.629 0.142 RESID 45 (V): N 118.391 118.391 114.412 3.979 RESID 45 (V): HA 3.810 3.810 4.133 -0.323 RESID 45 (V): C 177.986 177.986 176.568 1.418 RESID 45 (V): CA 65.203 65.203 64.533 0.670 RESID 45 (V): CB 32.602 32.602 32.025 0.577 RESID 45 (V): H 8.250 8.250 7.494 0.756 RESID 46 (L): N 116.008 116.008 119.517 -3.509 RESID 46 (L): HA 4.507 4.507 4.400 0.107 RESID 46 (L): C 176.657 176.657 176.095 0.562 RESID 46 (L): CA 54.664 54.664 54.274 0.390 RESID 46 (L): CB 42.175 42.175 41.849 0.326 RESID 46 (L): H 7.896 7.896 7.427 0.469 RESID 47 (N): N 117.881 117.881 112.833 5.048 RESID 47 (N): HA 4.441 4.441 4.297 0.144 RESID 47 (N): C 173.788 173.788 174.221 -0.433 RESID 47 (N): CA 54.804 54.804 53.861 0.943 RESID 47 (N): CB 36.818 36.818 36.005 0.813 RESID 47 (N): H 7.992 7.992 7.436 0.556 RESID 48 (L): N 119.211 119.211 116.912 2.299 RESID 48 (L): HA 4.877 4.877 4.562 0.315 RESID 48 (L): C 176.505 176.505 176.308 0.197 RESID 48 (L): CA 52.832 52.832 53.057 -0.225 RESID 48 (L): CB 47.919 47.919 44.102 3.817 RESID 48 (L): H 8.517 8.517 7.766 0.751 RESID 49 (T): N 109.223 109.223 113.604 -4.381 RESID 49 (T): HA 4.648 4.648 4.458 0.190 RESID 49 (T): C 176.663 176.663 175.281 1.382 RESID 49 (T): CA 60.566 60.566 60.890 -0.324 RESID 49 (T): CB 70.824 70.824 70.506 0.318 RESID 49 (T): H 8.694 8.694 7.991 0.703 RESID 50 (E): N 121.200 121.200 122.764 -1.564 RESID 50 (E): HA 3.653 3.653 4.032 -0.379 RESID 50 (E): C 178.500 178.500 179.085 -0.585 RESID 50 (E): CA 60.987 60.987 59.931 1.056 RESID 50 (E): CB 29.932 29.932 29.671 0.261 RESID 50 (E): H 9.184 9.184 8.820 0.364 RESID 51 (R): N 119.168 119.168 118.648 0.520 RESID 51 (R): HA 4.003 4.003 4.216 -0.213 RESID 51 (R): C 177.979 177.979 178.435 -0.456 RESID 51 (R): CA 59.301 59.301 58.308 0.993 RESID 51 (R): CB 30.073 30.073 30.080 -0.007 RESID 51 (R): H 8.220 8.220 8.328 -0.108 RESID 52 (Q): N 117.548 117.548 120.246 -2.698 RESID 52 (Q): HA 4.089 4.089 4.196 -0.107 RESID 52 (Q): C 180.689 180.689 178.250 2.439 RESID 52 (Q): CA 59.863 59.863 59.011 0.852 RESID 52 (Q): CB 30.213 30.213 27.991 2.222 RESID 52 (Q): H 8.029 8.029 8.304 -0.275 RESID 53 (V): N 121.408 121.408 118.682 2.726 RESID 53 (V): HA 3.813 3.813 3.762 0.051 RESID 53 (V): C 176.662 176.662 177.346 -0.684 RESID 53 (V): CA 68.154 68.154 65.219 2.934 RESID 53 (V): CB 32.602 32.602 31.511 1.091 RESID 53 (V): H 8.004 8.004 7.617 0.387 RESID 54 (K): N 121.266 121.266 120.408 0.858 RESID 54 (K): HA 4.247 4.247 3.938 0.309 RESID 54 (K): C 179.996 179.996 178.932 1.064 RESID 54 (K): CA 60.004 60.004 59.761 0.242 RESID 54 (K): CB 32.602 32.602 32.184 0.418 RESID 54 (K): H 8.527 8.527 7.393 1.134 RESID 55 (I): N 119.453 119.453 119.815 -0.362 RESID 55 (I): HA 3.860 3.860 4.037 -0.177 RESID 55 (I): C 177.548 177.548 178.169 -0.621 RESID 55 (I): CA 63.938 63.938 65.126 -1.188 RESID 55 (I): CB 38.223 38.223 37.823 0.400 RESID 55 (I): H 8.748 8.748 8.423 0.325 RESID 56 (W): N 122.220 122.220 122.028 0.192 RESID 56 (W): HA 3.907 3.907 4.211 -0.304 RESID 56 (W): C 180.094 180.094 177.653 2.441 RESID 56 (W): CA 63.938 63.938 62.616 1.322 RESID 56 (W): CB 29.370 29.370 29.518 -0.148 RESID 56 (W): H 8.076 8.076 8.032 0.044 RESID 57 (F): N 119.464 119.464 119.017 0.447 RESID 57 (F): HA 3.860 3.860 4.002 -0.142 RESID 57 (F): C 177.749 177.749 177.153 0.596 RESID 57 (F): CA 63.938 63.938 61.489 2.449 RESID 57 (F): CB 39.628 39.628 39.223 0.405 RESID 57 (F): H 8.859 8.859 7.664 1.195 RESID 58 (Q): N 118.649 118.649 118.234 0.415 RESID 58 (Q): HA 4.003 4.003 3.756 0.247 RESID 58 (Q): C 178.888 178.888 178.421 0.467 RESID 58 (Q): CA 59.301 59.301 59.155 0.146 RESID 58 (Q): CB 28.667 28.667 28.546 0.121 RESID 58 (Q): H 8.240 8.240 8.254 -0.014 RESID 59 (N): N 118.104 118.104 118.275 -0.171 RESID 59 (N): HA 4.317 4.317 4.304 0.013 RESID 59 (N): C 177.504 177.504 177.526 -0.022 RESID 59 (N): CA 56.210 56.210 55.828 0.382 RESID 59 (N): CB 37.801 37.801 37.975 -0.174 RESID 59 (N): H 8.320 8.320 8.074 0.246 RESID 60 (R): N 122.957 122.957 119.679 3.278 RESID 60 (R): HA 3.396 3.396 3.695 -0.299 RESID 60 (R): C 179.229 179.229 177.875 1.354 RESID 60 (R): CA 56.631 56.631 58.252 -1.621 RESID 60 (R): CB 28.387 28.387 29.483 -1.096 RESID 60 (R): H 8.113 8.113 7.833 0.280 RESID 61 (R): N 117.860 117.860 117.881 -0.021 RESID 61 (R): HA 4.089 4.089 4.011 0.078 RESID 61 (R): C 178.883 178.883 178.862 0.021 RESID 61 (R): CA 59.863 59.863 57.671 2.192 RESID 61 (R): CB 30.915 30.915 29.511 1.404 RESID 61 (R): H 7.902 7.902 7.472 0.430 RESID 62 (M): N 117.859 117.859 118.686 -0.827 RESID 62 (M): HA 4.263 4.263 3.959 0.304 RESID 62 (M): C 177.644 177.644 177.918 -0.274 RESID 62 (M): CA 57.474 57.474 59.297 -1.823 RESID 62 (M): CB 30.494 30.494 31.928 -1.434 RESID 62 (M): H 7.535 7.535 7.715 -0.180 RESID 63 (K): N 118.415 118.415 118.644 -0.229 RESID 63 (K): HA 4.132 4.132 3.958 0.174 RESID 63 (K): C 177.090 177.090 177.977 -0.887 RESID 63 (K): CA 57.615 57.615 58.901 -1.286 RESID 63 (K): CB 33.024 33.024 31.952 1.072 RESID 63 (K): H 7.426 7.426 7.468 -0.042 RESID 64 (M): N 117.987 117.987 116.315 1.672 RESID 64 (M): HA 4.271 4.271 4.437 -0.166 RESID 64 (M): C 176.223 176.223 178.582 -2.359 RESID 64 (M): CA 57.632 57.632 56.533 1.099 RESID 64 (M): H 7.538 7.538 7.657 -0.119 RESID 65 (K): N 120.643 120.643 119.711 0.932 RESID 65 (K): HA 4.299 4.299 4.179 0.120 RESID 65 (K): C 175.950 175.950 178.195 -2.245 RESID 65 (K): CA 57.632 57.632 57.775 -0.143 RESID 65 (K): CB 33.024 33.024 31.484 1.540 RESID 65 (K): H 7.930 7.930 7.633 0.296 RESID 66 (K): N 122.089 122.089 116.799 5.290 RESID 66 (K): HA 4.271 4.271 4.223 0.048 RESID 66 (K): C 176.302 176.302 176.687 -0.385 RESID 66 (K): CA 57.491 57.491 56.105 1.386 RESID 66 (K): CB 32.620 32.620 32.577 0.043 RESID 66 (K): H 8.172 8.172 7.648 0.524 RESID 67 (M): N 119.918 119.918 120.824 -0.906 RESID 67 (M): HA 4.765 4.765 4.320 0.445 RESID 67 (M): C 175.047 175.047 175.482 -0.435 RESID 67 (M): H 8.056 8.056 7.472 0.584 N HA C CA CB H RESID 3 (W): 5.949 -0.095 -0.154 0.953 0.591 0.083 RESID 4 (I): 7.689 -0.072 -0.420 -0.907 0.750 0.577 RESID 5 (H): 7.299 -0.180 -0.115 0.537 -0.755 0.616 RESID 6 (A): 2.540 0.350 -0.321 -0.218 0.885 1.295 RESID 7 (R): -1.240 0.014 0.199 -0.029 0.455 -0.152 RESID 9 (T): -1.446 -0.111 -0.767 -0.405 0.368 -0.684 RESID 10 (R): -1.468 -0.098 0.358 0.787 1.025 -0.461 RESID 11 (K): 4.238 0.160 ----- -0.523 0.601 0.532 RESID 12 (K): 2.541 -0.165 0.509 0.149 -0.439 -0.237 RESID 13 (R): 5.892 -0.149 0.809 -0.238 -1.081 0.522 RESID 14 (C): 3.662 0.130 ----- -0.446 ----- 0.370 RESID 15 (P): ----- -0.063 -0.067 0.297 0.231 ----- RESID 16 (Y): -0.587 -0.072 1.319 0.604 1.077 0.112 RESID 17 (T): 0.106 -0.161 -0.172 0.833 -0.257 1.089 RESID 18 (K): 3.476 -0.103 -0.148 1.269 0.670 0.150 RESID 19 (Y): -3.432 -0.056 -0.631 -0.333 -0.283 0.216 RESID 20 (Q): -2.063 -0.328 -0.680 -0.070 -0.456 -0.083 RESID 21 (T): -2.111 -0.567 -0.970 1.726 -0.015 0.735 RESID 22 (L): 0.423 -0.358 2.285 0.052 0.409 0.600 RESID 23 (E): 0.684 -0.276 0.635 0.241 1.398 0.185 RESID 24 (L): 4.755 -0.517 -0.928 0.856 -4.310 0.406 RESID 25 (E): 2.120 0.006 0.312 1.528 -0.727 -0.263 RESID 26 (K): -0.116 -0.439 0.608 2.709 0.482 -0.146 RESID 27 (E): -0.676 0.060 0.342 1.125 -0.339 0.143 RESID 28 (F): 1.918 0.716 -0.541 1.648 0.428 1.410 RESID 29 (L): -3.890 0.104 0.797 -0.684 0.556 0.416 RESID 30 (F): 0.683 0.305 0.214 0.529 1.027 -0.397 RESID 31 (N): -1.727 0.381 -2.956 -1.347 0.958 0.510 RESID 32 (M): 5.315 -0.464 -1.873 0.905 -0.133 0.706 RESID 33 (Y): -1.554 0.194 0.730 -0.960 -0.081 0.008 RESID 34 (L): -0.763 -0.145 2.320 -0.459 -2.113 0.052 RESID 35 (T): -2.967 -0.334 -0.002 -0.750 0.333 -0.556 RESID 36 (R): -3.053 -0.232 1.080 0.727 -1.268 0.066 RESID 37 (D): -1.321 0.021 0.502 -0.124 -0.308 0.618 RESID 38 (R): 0.785 -0.193 -0.326 -0.718 -0.114 0.086 RESID 39 (R): 0.585 -0.403 -1.781 1.160 0.326 1.021 RESID 40 (Y): -4.043 -0.080 1.028 1.438 -0.895 -0.275 RESID 41 (E): 1.691 0.376 -0.741 -1.185 0.735 -0.144 RESID 42 (V): 5.976 -0.622 0.040 1.677 0.884 0.473 RESID 43 (A): -2.230 -0.535 -0.299 1.709 -1.259 0.524 RESID 44 (R): -0.699 -0.058 2.004 1.614 0.004 0.142 RESID 45 (V): 3.979 -0.323 1.418 0.670 0.577 0.756 RESID 46 (L): -3.509 0.107 0.562 0.390 0.326 0.469 RESID 47 (N): 5.048 0.144 -0.433 0.943 0.813 0.556 RESID 48 (L): 2.299 0.315 0.197 -0.225 3.817 0.751 RESID 49 (T): -4.381 0.190 1.382 -0.324 0.318 0.703 RESID 50 (E): -1.564 -0.379 -0.585 1.056 0.261 0.364 RESID 51 (R): 0.520 -0.213 -0.456 0.993 -0.007 -0.108 RESID 52 (Q): -2.698 -0.107 2.439 0.852 2.222 -0.275 RESID 53 (V): 2.726 0.051 -0.684 2.934 1.091 0.387 RESID 54 (K): 0.858 0.309 1.064 0.242 0.418 1.134 RESID 55 (I): -0.362 -0.177 -0.621 -1.188 0.400 0.325 RESID 56 (W): 0.192 -0.304 2.441 1.322 -0.148 0.044 RESID 57 (F): 0.447 -0.142 0.596 2.449 0.405 1.195 RESID 58 (Q): 0.415 0.247 0.467 0.146 0.121 -0.014 RESID 59 (N): -0.171 0.013 -0.022 0.382 -0.174 0.246 RESID 60 (R): 3.278 -0.299 1.354 -1.621 -1.096 0.280 RESID 61 (R): -0.021 0.078 0.021 2.192 1.404 0.430 RESID 62 (M): -0.827 0.304 -0.274 -1.823 -1.434 -0.180 RESID 63 (K): -0.229 0.174 -0.887 -1.286 1.072 -0.042 RESID 64 (M): 1.672 -0.166 -2.359 1.099 ----- -0.119 RESID 65 (K): 0.932 0.120 -2.245 -0.143 1.540 0.296 RESID 66 (K): 5.290 0.048 -0.385 1.386 0.043 0.524 RESID 67 (M): -0.906 0.445 -0.435 ----- ----- 0.584 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 64 Average Difference: -0.851 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 65 Average Difference: 0.068 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 63 Average Difference: -0.008 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 64 Average Difference: -0.444 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 62 Average Difference: -0.169 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 64 Average Difference: -0.290 +/- 0.451 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 116.712 8.958 RESID 2 (N): HA 4.137 4.137 4.631 -0.494 RESID 2 (N): C 170.976 170.976 174.963 -3.987 RESID 2 (N): CA 53.812 53.812 51.653 2.159 RESID 2 (N): CB 38.888 38.888 38.660 0.228 RESID 2 (N): H 7.926 7.926 8.167 -0.241 RESID 3 (W): N 122.562 122.562 118.518 4.044 RESID 3 (W): HA 4.762 4.762 4.109 0.653 RESID 3 (W): C 176.062 176.062 178.042 -1.980 RESID 3 (W): CA 57.970 57.970 60.318 -2.348 RESID 3 (W): CB 29.629 29.629 27.238 2.391 RESID 3 (W): H 7.920 7.920 7.735 0.185 RESID 4 (I): N 122.339 122.339 118.911 3.428 RESID 4 (I): HA 4.171 4.171 4.039 0.132 RESID 4 (I): C 175.825 175.825 176.401 -0.576 RESID 4 (I): CA 61.409 61.409 62.203 -0.794 RESID 4 (I): CB 38.645 38.645 38.022 0.624 RESID 4 (I): H 7.893 7.893 8.143 -0.250 RESID 5 (H): N 122.699 122.699 118.226 4.473 RESID 5 (H): HA 4.528 4.528 4.725 -0.197 RESID 5 (H): C 175.039 175.039 175.281 -0.242 RESID 5 (H): CA 56.069 56.069 55.186 0.883 RESID 5 (H): CB 30.634 30.634 28.811 1.823 RESID 5 (H): H 8.015 8.015 7.646 0.369 RESID 6 (A): N 125.335 125.335 120.368 4.967 RESID 6 (A): HA 4.268 4.268 4.143 0.125 RESID 6 (A): C 177.735 177.735 177.126 0.609 RESID 6 (A): CA 52.697 52.697 52.591 0.106 RESID 6 (A): CB 19.253 19.253 18.873 0.380 RESID 6 (A): H 8.183 8.183 8.410 -0.227 RESID 7 (R): N 120.137 120.137 116.511 3.626 RESID 7 (R): HA 4.291 4.291 4.008 0.283 RESID 7 (R): C 176.556 176.556 174.970 1.586 RESID 7 (R): CA 56.226 56.226 56.416 -0.190 RESID 7 (R): CB 30.933 30.933 30.220 0.713 RESID 7 (R): H 8.399 8.399 7.967 0.432 RESID 9 (T): N 115.696 115.696 112.165 3.531 RESID 9 (T): HA 4.311 4.311 4.419 -0.108 RESID 9 (T): C 174.493 174.493 174.160 0.333 RESID 9 (T): CA 61.970 61.970 62.260 -0.290 RESID 9 (T): CB 69.840 69.840 69.483 0.357 RESID 9 (T): H 8.081 8.081 8.252 -0.171 RESID 10 (R): N 123.599 123.599 123.988 -0.389 RESID 10 (R): HA 4.313 4.313 4.315 -0.002 RESID 10 (R): C 176.173 176.173 175.750 0.423 RESID 10 (R): CA 56.227 56.227 56.328 -0.100 RESID 10 (R): CB 30.933 30.933 29.969 0.964 RESID 10 (R): H 8.275 8.275 7.986 0.289 RESID 11 (K): N 123.132 123.132 126.381 -3.249 RESID 11 (K): HA 4.298 4.298 4.515 -0.217 RESID 11 (K): CA 56.648 56.648 54.944 1.704 RESID 11 (K): CB 33.181 33.181 34.651 -1.470 RESID 11 (K): H 8.334 8.334 8.348 -0.014 RESID 12 (K): N 123.229 123.229 121.346 1.883 RESID 12 (K): HA 4.254 4.254 4.443 -0.189 RESID 12 (K): C 176.124 176.124 177.311 -1.187 RESID 12 (K): CA 56.631 56.631 55.995 0.636 RESID 12 (K): CB 33.164 33.164 33.106 0.058 RESID 12 (K): H 8.357 8.357 8.396 -0.039 RESID 13 (R): N 123.166 123.166 120.356 2.810 RESID 13 (R): HA 4.317 4.317 4.145 0.172 RESID 13 (R): C 175.831 175.831 176.593 -0.762 RESID 13 (R): CA 56.210 56.210 58.094 -1.884 RESID 13 (R): CB 30.073 30.073 30.228 -0.155 RESID 13 (R): H 8.439 8.439 8.634 -0.195 RESID 14 (C): N 123.412 123.412 116.897 6.515 RESID 14 (C): HA 4.614 4.614 4.914 -0.300 RESID 14 (C): CA 56.771 56.771 56.727 0.044 RESID 14 (C): H 8.542 8.542 8.038 0.504 RESID 15 (P): HA 4.333 4.333 4.386 -0.053 RESID 15 (P): C 175.713 175.713 176.044 -0.331 RESID 15 (P): CA 63.798 63.798 63.391 0.407 RESID 15 (P): CB 32.040 32.040 31.905 0.135 RESID 16 (Y): N 116.961 116.961 119.589 -2.628 RESID 16 (Y): HA 4.925 4.925 4.549 0.376 RESID 16 (Y): C 176.803 176.803 175.873 0.930 RESID 16 (Y): CA 56.583 56.583 59.097 -2.514 RESID 16 (Y): CB 40.045 40.045 37.749 2.296 RESID 16 (Y): H 7.539 7.539 8.002 -0.463 RESID 17 (T): N 115.107 115.107 118.980 -3.873 RESID 17 (T): HA 4.469 4.469 4.683 -0.214 RESID 17 (T): C 175.593 175.593 175.707 -0.114 RESID 17 (T): CA 60.987 60.987 59.801 1.186 RESID 17 (T): CB 71.240 71.240 70.618 0.622 RESID 17 (T): H 9.305 9.305 8.467 0.838 RESID 18 (K): N 123.297 123.297 120.376 2.921 RESID 18 (K): HA 4.091 4.091 4.030 0.061 RESID 18 (K): C 178.363 178.363 178.605 -0.242 RESID 18 (K): CA 60.004 60.004 59.621 0.383 RESID 18 (K): CB 32.040 32.040 32.381 -0.341 RESID 18 (K): H 8.990 8.990 8.930 0.060 RESID 19 (Y): N 118.372 118.372 119.771 -1.399 RESID 19 (Y): HA 4.171 4.171 4.072 0.099 RESID 19 (Y): C 176.959 176.959 177.286 -0.327 RESID 19 (Y): CA 61.409 61.409 61.868 -0.459 RESID 19 (Y): CB 38.802 38.802 38.479 0.323 RESID 19 (Y): H 8.334 8.334 7.838 0.496 RESID 20 (Q): N 116.238 116.238 117.661 -1.423 RESID 20 (Q): HA 3.536 3.536 3.854 -0.318 RESID 20 (Q): C 177.491 177.491 178.013 -0.522 RESID 20 (Q): CA 59.301 59.301 59.379 -0.078 RESID 20 (Q): CB 28.105 28.105 28.200 -0.095 RESID 20 (Q): H 7.771 7.771 8.366 -0.595 RESID 21 (T): N 112.943 112.943 114.685 -1.742 RESID 21 (T): HA 3.401 3.401 4.094 -0.693 RESID 21 (T): C 175.530 175.530 176.530 -1.000 RESID 21 (T): CA 67.451 67.451 65.836 1.615 RESID 21 (T): CB 68.856 68.856 68.760 0.096 RESID 21 (T): H 8.468 8.468 7.833 0.635 RESID 22 (L): N 121.513 121.513 120.784 0.729 RESID 22 (L): HA 3.979 3.979 4.581 -0.602 RESID 22 (L): C 180.452 180.452 178.077 2.375 RESID 22 (L): CA 58.036 58.036 57.682 0.354 RESID 22 (L): CB 41.877 41.877 41.604 0.273 RESID 22 (L): H 8.054 8.054 7.492 0.562 RESID 23 (E): N 118.464 118.464 118.665 -0.201 RESID 23 (E): HA 3.836 3.836 4.112 -0.276 RESID 23 (E): C 179.824 179.824 179.087 0.737 RESID 23 (E): CA 58.598 58.598 58.616 -0.018 RESID 23 (E): CB 30.932 30.932 29.510 1.422 RESID 23 (E): H 7.732 7.732 7.693 0.039 RESID 24 (L): N 124.210 124.210 118.698 5.512 RESID 24 (L): HA 3.512 3.512 4.534 -1.022 RESID 24 (L): C 177.592 177.592 178.573 -0.981 RESID 24 (L): CA 58.458 58.458 57.316 1.141 RESID 24 (L): CB 37.520 37.520 42.102 -4.582 RESID 24 (L): H 8.335 8.335 8.088 0.247 RESID 25 (E): N 119.137 119.137 117.020 2.117 RESID 25 (E): HA 4.247 4.247 4.205 0.042 RESID 25 (E): C 179.021 179.021 178.870 0.151 RESID 25 (E): CA 60.003 60.003 58.585 1.418 RESID 25 (E): CB 28.668 28.668 29.323 -0.655 RESID 25 (E): H 7.912 7.912 8.025 -0.113 RESID 26 (K): N 118.579 118.579 120.049 -1.470 RESID 26 (K): HA 3.917 3.917 4.261 -0.344 RESID 26 (K): C 179.351 179.351 178.725 0.626 RESID 26 (K): CA 60.003 60.003 58.548 1.455 RESID 26 (K): CB 32.602 32.602 32.263 0.339 RESID 26 (K): H 7.537 7.537 7.429 0.108 RESID 27 (E): N 120.048 120.048 120.107 -0.059 RESID 27 (E): HA 4.145 4.145 4.049 0.096 RESID 27 (E): C 178.189 178.189 178.359 -0.170 RESID 27 (E): CA 59.020 59.020 58.710 0.310 RESID 27 (E): CB 28.527 28.527 28.992 -0.465 RESID 27 (E): H 7.849 7.849 7.787 0.062 RESID 28 (F): N 122.074 122.074 121.407 0.667 RESID 28 (F): HA 4.358 4.358 4.300 0.058 RESID 28 (F): C 176.148 176.148 177.533 -1.385 RESID 28 (F): CA 61.830 61.830 60.760 1.070 RESID 28 (F): CB 39.347 39.347 39.063 0.284 RESID 28 (F): H 8.893 8.893 7.622 1.271 RESID 29 (L): N 115.649 115.649 119.928 -4.279 RESID 29 (L): HA 3.963 3.963 3.881 0.082 RESID 29 (L): C 179.362 179.362 178.192 1.170 RESID 29 (L): CA 56.350 56.350 57.548 -1.198 RESID 29 (L): CB 41.756 41.756 41.259 0.497 RESID 29 (L): H 7.919 7.919 7.985 -0.066 RESID 30 (F): N 119.314 119.314 119.012 0.302 RESID 30 (F): HA 4.445 4.445 3.960 0.485 RESID 30 (F): C 176.451 176.451 176.659 -0.208 RESID 30 (F): CA 59.582 59.582 60.695 -1.113 RESID 30 (F): CB 39.628 39.628 38.851 0.777 RESID 30 (F): H 7.584 7.584 8.487 -0.903 RESID 31 (N): N 116.457 116.457 118.177 -1.720 RESID 31 (N): HA 4.592 4.592 4.146 0.446 RESID 31 (N): C 173.302 173.302 176.428 -3.126 RESID 31 (N): CA 53.961 53.961 55.498 -1.537 RESID 31 (N): CB 39.347 39.347 37.696 1.651 RESID 31 (N): H 8.375 8.375 7.756 0.619 RESID 32 (M): N 121.247 121.247 115.246 6.001 RESID 32 (M): HA 3.761 3.761 4.324 -0.563 RESID 32 (M): C 174.112 174.112 176.349 -2.237 RESID 32 (M): CA 57.474 57.474 58.029 -0.555 RESID 32 (M): CB 33.586 33.586 34.378 -0.792 RESID 32 (M): H 8.185 8.185 7.367 0.818 RESID 33 (Y): N 115.333 115.333 116.324 -0.991 RESID 33 (Y): HA 4.677 4.677 4.398 0.279 RESID 33 (Y): C 175.017 175.017 173.981 1.036 RESID 33 (Y): CA 57.193 57.193 58.253 -1.060 RESID 33 (Y): CB 40.190 40.190 40.979 -0.789 RESID 33 (Y): H 7.758 7.758 7.602 0.156 RESID 34 (L): N 122.393 122.393 125.294 -2.901 RESID 34 (L): HA 4.592 4.592 4.860 -0.268 RESID 34 (L): C 178.373 178.373 175.272 3.101 RESID 34 (L): CA 53.961 53.961 53.748 0.213 RESID 34 (L): CB 43.844 43.844 45.551 -1.707 RESID 34 (L): H 8.293 8.293 8.088 0.205 RESID 35 (T): N 113.078 113.078 116.257 -3.179 RESID 35 (T): HA 4.445 4.445 4.771 -0.326 RESID 35 (T): C 175.115 175.115 175.621 -0.506 RESID 35 (T): CA 59.582 59.582 60.176 -0.594 RESID 35 (T): CB 70.823 70.823 70.856 -0.034 RESID 35 (T): H 7.729 7.729 8.152 -0.423 RESID 36 (R): N 122.118 122.118 121.128 0.990 RESID 36 (R): HA 3.829 3.829 4.218 -0.389 RESID 36 (R): C 178.596 178.596 178.166 0.430 RESID 36 (R): CA 60.144 60.144 58.801 1.343 RESID 36 (R): CB 29.089 29.089 30.233 -1.144 RESID 36 (R): H 8.951 8.951 8.935 0.016 RESID 37 (D): N 116.410 116.410 119.881 -3.471 RESID 37 (D): HA 4.426 4.426 4.383 0.043 RESID 37 (D): C 178.603 178.603 178.404 0.199 RESID 37 (D): CA 57.755 57.755 57.447 0.308 RESID 37 (D): CB 40.190 40.190 40.706 -0.516 RESID 37 (D): H 8.454 8.454 7.849 0.605 RESID 38 (R): N 121.073 121.073 120.168 0.905 RESID 38 (R): HA 4.217 4.217 4.485 -0.268 RESID 38 (R): C 177.751 177.751 178.407 -0.656 RESID 38 (R): CA 57.614 57.614 57.996 -0.382 RESID 38 (R): CB 29.932 29.932 30.193 -0.261 RESID 38 (R): H 7.795 7.795 7.550 0.245 RESID 39 (R): N 119.603 119.603 118.783 0.820 RESID 39 (R): HA 3.674 3.674 4.034 -0.360 RESID 39 (R): C 177.405 177.405 179.234 -1.829 RESID 39 (R): CA 60.285 60.285 59.510 0.776 RESID 39 (R): CB 30.073 30.073 30.053 0.020 RESID 39 (R): H 8.650 8.650 7.581 1.069 RESID 40 (Y): N 116.995 116.995 121.126 -4.131 RESID 40 (Y): HA 4.071 4.071 4.214 -0.143 RESID 40 (Y): C 177.632 177.632 176.880 0.752 RESID 40 (Y): CA 62.392 62.392 60.911 1.481 RESID 40 (Y): CB 37.801 37.801 38.750 -0.949 RESID 40 (Y): H 7.893 7.893 8.391 -0.498 RESID 41 (E): N 120.324 120.324 118.720 1.604 RESID 41 (E): HA 4.139 4.139 4.021 0.118 RESID 41 (E): C 178.263 178.263 179.153 -0.890 RESID 41 (E): CA 58.036 58.036 59.497 -1.461 RESID 41 (E): CB 30.073 30.073 29.419 0.654 RESID 41 (E): H 7.687 7.687 7.918 -0.231 RESID 42 (V): N 120.030 120.030 114.310 5.720 RESID 42 (V): HA 3.521 3.521 4.236 -0.715 RESID 42 (V): C 177.248 177.248 177.353 -0.105 RESID 42 (V): CA 66.186 66.186 64.572 1.614 RESID 42 (V): CB 32.602 32.602 31.724 0.878 RESID 42 (V): H 8.675 8.675 8.208 0.467 RESID 43 (A): N 119.887 119.887 122.410 -2.523 RESID 43 (A): HA 3.568 3.568 4.117 -0.549 RESID 43 (A): C 179.037 179.037 179.233 -0.196 RESID 43 (A): CA 56.069 56.069 54.440 1.629 RESID 43 (A): CB 17.426 17.426 18.565 -1.139 RESID 43 (A): H 8.026 8.026 7.688 0.338 RESID 44 (R): N 116.238 116.238 117.535 -1.297 RESID 44 (R): HA 4.001 4.001 4.183 -0.182 RESID 44 (R): C 180.290 180.290 178.434 1.856 RESID 44 (R): CA 59.301 59.301 58.870 0.431 RESID 44 (R): CB 30.073 30.073 30.917 -0.844 RESID 44 (R): H 7.771 7.771 7.625 0.146 RESID 45 (V): N 118.391 118.391 114.550 3.841 RESID 45 (V): HA 3.810 3.810 4.116 -0.306 RESID 45 (V): C 177.986 177.986 176.979 1.007 RESID 45 (V): CA 65.203 65.203 65.237 -0.034 RESID 45 (V): CB 32.602 32.602 32.337 0.265 RESID 45 (V): H 8.250 8.250 7.644 0.607 RESID 46 (L): N 116.008 116.008 119.522 -3.514 RESID 46 (L): HA 4.507 4.507 4.413 0.094 RESID 46 (L): C 176.657 176.657 176.154 0.503 RESID 46 (L): CA 54.664 54.664 54.327 0.337 RESID 46 (L): CB 42.175 42.175 42.001 0.174 RESID 46 (L): H 7.896 7.896 7.520 0.376 RESID 47 (N): N 117.881 117.881 113.337 4.544 RESID 47 (N): HA 4.441 4.441 4.397 0.044 RESID 47 (N): C 173.788 173.788 174.504 -0.716 RESID 47 (N): CA 54.804 54.804 53.942 0.862 RESID 47 (N): CB 36.818 36.818 36.569 0.249 RESID 47 (N): H 7.992 7.992 8.155 -0.163 RESID 48 (L): N 119.211 119.211 116.649 2.562 RESID 48 (L): HA 4.877 4.877 4.531 0.346 RESID 48 (L): C 176.505 176.505 176.103 0.402 RESID 48 (L): CA 52.832 52.832 52.812 0.020 RESID 48 (L): CB 47.919 47.919 43.887 4.032 RESID 48 (L): H 8.517 8.517 7.734 0.783 RESID 49 (T): N 109.223 109.223 113.470 -4.247 RESID 49 (T): HA 4.648 4.648 4.444 0.204 RESID 49 (T): C 176.663 176.663 175.052 1.611 RESID 49 (T): CA 60.566 60.566 60.740 -0.174 RESID 49 (T): CB 70.824 70.824 70.661 0.163 RESID 49 (T): H 8.694 8.694 8.209 0.485 RESID 50 (E): N 121.200 121.200 123.624 -2.424 RESID 50 (E): HA 3.653 3.653 3.916 -0.263 RESID 50 (E): C 178.500 178.500 179.279 -0.779 RESID 50 (E): CA 60.987 60.987 60.287 0.700 RESID 50 (E): CB 29.932 29.932 29.495 0.437 RESID 50 (E): H 9.184 9.184 8.810 0.374 RESID 51 (R): N 119.168 119.168 119.411 -0.243 RESID 51 (R): HA 4.003 4.003 4.164 -0.161 RESID 51 (R): C 177.979 177.979 178.448 -0.469 RESID 51 (R): CA 59.301 59.301 58.724 0.577 RESID 51 (R): CB 30.073 30.073 29.833 0.240 RESID 51 (R): H 8.220 8.220 8.569 -0.349 RESID 52 (Q): N 117.548 117.548 118.355 -0.807 RESID 52 (Q): HA 4.089 4.089 4.194 -0.105 RESID 52 (Q): C 180.689 180.689 177.959 2.730 RESID 52 (Q): CA 59.863 59.863 58.990 0.872 RESID 52 (Q): CB 30.213 30.213 28.074 2.139 RESID 52 (Q): H 8.029 8.029 8.564 -0.535 RESID 53 (V): N 121.408 121.408 119.310 2.098 RESID 53 (V): HA 3.813 3.813 3.638 0.175 RESID 53 (V): C 176.662 176.662 177.743 -1.081 RESID 53 (V): CA 68.154 68.154 66.836 1.318 RESID 53 (V): CB 32.602 32.602 31.592 1.010 RESID 53 (V): H 8.004 8.004 7.389 0.615 RESID 54 (K): N 121.266 121.266 119.515 1.751 RESID 54 (K): HA 4.247 4.247 3.723 0.524 RESID 54 (K): C 179.996 179.996 179.332 0.664 RESID 54 (K): CA 60.004 60.004 59.507 0.497 RESID 54 (K): CB 32.602 32.602 32.088 0.514 RESID 54 (K): H 8.527 8.527 7.461 1.066 RESID 55 (I): N 119.453 119.453 119.305 0.148 RESID 55 (I): HA 3.860 3.860 3.678 0.182 RESID 55 (I): C 177.548 177.548 177.514 0.034 RESID 55 (I): CA 63.938 63.938 65.220 -1.282 RESID 55 (I): CB 38.223 38.223 37.667 0.556 RESID 55 (I): H 8.748 8.748 8.071 0.677 RESID 56 (W): N 122.220 122.220 120.604 1.616 RESID 56 (W): HA 3.907 3.907 4.276 -0.369 RESID 56 (W): C 180.094 180.094 178.037 2.057 RESID 56 (W): CA 63.938 63.938 60.593 3.345 RESID 56 (W): CB 29.370 29.370 29.787 -0.417 RESID 56 (W): H 8.076 8.076 8.056 0.020 RESID 57 (F): N 119.464 119.464 120.020 -0.556 RESID 57 (F): HA 3.860 3.860 4.068 -0.208 RESID 57 (F): C 177.749 177.749 177.064 0.685 RESID 57 (F): CA 63.938 63.938 61.138 2.800 RESID 57 (F): CB 39.628 39.628 39.248 0.380 RESID 57 (F): H 8.859 8.859 7.591 1.268 RESID 58 (Q): N 118.649 118.649 119.090 -0.441 RESID 58 (Q): HA 4.003 4.003 3.850 0.153 RESID 58 (Q): C 178.888 178.888 178.294 0.594 RESID 58 (Q): CA 59.301 59.301 59.430 -0.129 RESID 58 (Q): CB 28.667 28.667 28.493 0.174 RESID 58 (Q): H 8.240 8.240 8.300 -0.060 RESID 59 (N): N 118.104 118.104 117.761 0.343 RESID 59 (N): HA 4.317 4.317 4.278 0.039 RESID 59 (N): C 177.504 177.504 177.398 0.106 RESID 59 (N): CA 56.210 56.210 56.430 -0.220 RESID 59 (N): CB 37.801 37.801 38.127 -0.326 RESID 59 (N): H 8.320 8.320 7.861 0.459 RESID 60 (R): N 122.957 122.957 119.112 3.845 RESID 60 (R): HA 3.396 3.396 3.849 -0.453 RESID 60 (R): C 179.229 179.229 177.918 1.311 RESID 60 (R): CA 56.631 56.631 58.522 -1.891 RESID 60 (R): CB 28.387 28.387 30.001 -1.614 RESID 60 (R): H 8.113 8.113 7.396 0.717 RESID 61 (R): N 117.860 117.860 119.304 -1.444 RESID 61 (R): HA 4.089 4.089 3.960 0.129 RESID 61 (R): C 178.883 178.883 178.298 0.585 RESID 61 (R): CA 59.863 59.863 58.231 1.632 RESID 61 (R): CB 30.915 30.915 30.519 0.396 RESID 61 (R): H 7.902 7.902 7.476 0.426 RESID 62 (M): N 117.859 117.859 117.187 0.672 RESID 62 (M): HA 4.263 4.263 4.209 0.054 RESID 62 (M): C 177.644 177.644 177.881 -0.237 RESID 62 (M): CA 57.474 57.474 58.739 -1.266 RESID 62 (M): CB 30.494 30.494 32.433 -1.939 RESID 62 (M): H 7.535 7.535 8.183 -0.648 RESID 63 (K): N 118.415 118.415 118.918 -0.503 RESID 63 (K): HA 4.132 4.132 3.961 0.171 RESID 63 (K): C 177.090 177.090 178.510 -1.420 RESID 63 (K): CA 57.615 57.615 59.159 -1.544 RESID 63 (K): CB 33.024 33.024 31.892 1.132 RESID 63 (K): H 7.426 7.426 8.249 -0.823 RESID 64 (M): N 117.987 117.987 117.484 0.503 RESID 64 (M): HA 4.271 4.271 4.332 -0.061 RESID 64 (M): C 176.223 176.223 177.697 -1.474 RESID 64 (M): CA 57.632 57.632 57.770 -0.138 RESID 64 (M): H 7.538 7.538 7.402 0.136 RESID 65 (K): N 120.643 120.643 118.415 2.228 RESID 65 (K): HA 4.299 4.299 4.207 0.092 RESID 65 (K): C 175.950 175.950 177.654 -1.704 RESID 65 (K): CA 57.632 57.632 57.677 -0.045 RESID 65 (K): CB 33.024 33.024 32.546 0.478 RESID 65 (K): H 7.930 7.930 7.532 0.398 RESID 66 (K): N 122.089 122.089 116.958 5.131 RESID 66 (K): HA 4.271 4.271 4.438 -0.167 RESID 66 (K): C 176.302 176.302 176.558 -0.256 RESID 66 (K): CA 57.491 57.491 56.020 1.471 RESID 66 (K): CB 32.620 32.620 33.531 -0.911 RESID 66 (K): H 8.172 8.172 7.625 0.547 RESID 67 (M): N 119.918 119.918 114.879 5.039 RESID 67 (M): HA 4.765 4.765 3.992 0.773 RESID 67 (M): C 175.047 175.047 175.725 -0.678 RESID 67 (M): H 8.056 8.056 7.788 0.268 N HA C CA CB H RESID 3 (W): 4.044 0.653 -1.980 -2.348 2.391 0.185 RESID 4 (I): 3.428 0.132 -0.576 -0.794 0.624 -0.250 RESID 5 (H): 4.473 -0.197 -0.242 0.883 1.823 0.369 RESID 6 (A): 4.967 0.125 0.609 0.106 0.380 -0.227 RESID 7 (R): 3.626 0.283 1.586 -0.190 0.713 0.432 RESID 9 (T): 3.531 -0.108 0.333 -0.290 0.357 -0.171 RESID 10 (R): -0.389 -0.002 0.423 -0.100 0.964 0.289 RESID 11 (K): -3.249 -0.217 ----- 1.704 -1.470 -0.014 RESID 12 (K): 1.883 -0.189 -1.187 0.636 0.058 -0.039 RESID 13 (R): 2.810 0.172 -0.762 -1.884 -0.155 -0.195 RESID 14 (C): 6.515 -0.300 ----- 0.044 ----- 0.504 RESID 15 (P): ----- -0.053 -0.331 0.407 0.135 ----- RESID 16 (Y): -2.628 0.376 0.930 -2.514 2.296 -0.463 RESID 17 (T): -3.873 -0.214 -0.114 1.186 0.622 0.838 RESID 18 (K): 2.921 0.061 -0.242 0.383 -0.341 0.060 RESID 19 (Y): -1.399 0.099 -0.327 -0.459 0.323 0.496 RESID 20 (Q): -1.423 -0.318 -0.522 -0.078 -0.095 -0.595 RESID 21 (T): -1.742 -0.693 -1.000 1.615 0.096 0.635 RESID 22 (L): 0.729 -0.602 2.375 0.354 0.273 0.562 RESID 23 (E): -0.201 -0.276 0.737 -0.018 1.422 0.039 RESID 24 (L): 5.512 -1.022 -0.981 1.141 -4.582 0.247 RESID 25 (E): 2.117 0.042 0.151 1.418 -0.655 -0.113 RESID 26 (K): -1.470 -0.344 0.626 1.455 0.339 0.108 RESID 27 (E): -0.059 0.096 -0.170 0.310 -0.465 0.062 RESID 28 (F): 0.667 0.058 -1.385 1.070 0.284 1.271 RESID 29 (L): -4.279 0.082 1.170 -1.198 0.497 -0.066 RESID 30 (F): 0.302 0.485 -0.208 -1.113 0.777 -0.903 RESID 31 (N): -1.720 0.446 -3.126 -1.537 1.651 0.619 RESID 32 (M): 6.001 -0.563 -2.237 -0.555 -0.792 0.818 RESID 33 (Y): -0.991 0.279 1.036 -1.060 -0.789 0.156 RESID 34 (L): -2.901 -0.268 3.101 0.213 -1.707 0.205 RESID 35 (T): -3.179 -0.326 -0.506 -0.594 -0.034 -0.423 RESID 36 (R): 0.990 -0.389 0.430 1.343 -1.144 0.016 RESID 37 (D): -3.471 0.043 0.199 0.308 -0.516 0.605 RESID 38 (R): 0.905 -0.268 -0.656 -0.382 -0.261 0.245 RESID 39 (R): 0.820 -0.360 -1.829 0.776 0.020 1.069 RESID 40 (Y): -4.131 -0.143 0.752 1.481 -0.949 -0.498 RESID 41 (E): 1.604 0.118 -0.890 -1.461 0.654 -0.231 RESID 42 (V): 5.720 -0.715 -0.105 1.614 0.878 0.467 RESID 43 (A): -2.523 -0.549 -0.196 1.629 -1.139 0.338 RESID 44 (R): -1.297 -0.182 1.856 0.431 -0.844 0.146 RESID 45 (V): 3.841 -0.306 1.007 -0.034 0.265 0.607 RESID 46 (L): -3.514 0.094 0.503 0.337 0.174 0.376 RESID 47 (N): 4.544 0.044 -0.716 0.862 0.249 -0.163 RESID 48 (L): 2.562 0.346 0.402 0.020 4.032 0.783 RESID 49 (T): -4.247 0.204 1.611 -0.174 0.163 0.485 RESID 50 (E): -2.424 -0.263 -0.779 0.700 0.437 0.374 RESID 51 (R): -0.243 -0.161 -0.469 0.577 0.240 -0.349 RESID 52 (Q): -0.807 -0.105 2.730 0.872 2.139 -0.535 RESID 53 (V): 2.098 0.175 -1.081 1.318 1.010 0.615 RESID 54 (K): 1.751 0.524 0.664 0.497 0.514 1.066 RESID 55 (I): 0.148 0.182 0.034 -1.282 0.556 0.677 RESID 56 (W): 1.616 -0.369 2.057 3.345 -0.417 0.020 RESID 57 (F): -0.556 -0.208 0.685 2.800 0.380 1.268 RESID 58 (Q): -0.441 0.153 0.594 -0.129 0.174 -0.060 RESID 59 (N): 0.343 0.039 0.106 -0.220 -0.326 0.459 RESID 60 (R): 3.845 -0.453 1.311 -1.891 -1.614 0.717 RESID 61 (R): -1.444 0.129 0.585 1.632 0.396 0.426 RESID 62 (M): 0.672 0.054 -0.237 -1.266 -1.939 -0.648 RESID 63 (K): -0.503 0.171 -1.420 -1.544 1.132 -0.823 RESID 64 (M): 0.503 -0.061 -1.474 -0.138 ----- 0.136 RESID 65 (K): 2.228 0.092 -1.704 -0.045 0.478 0.398 RESID 66 (K): 5.131 -0.167 -0.256 1.471 -0.911 0.547 RESID 67 (M): 5.039 0.773 -0.678 ----- ----- 0.268 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 64 Average Difference: -0.808 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 65 Average Difference: 0.067 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 63 Average Difference: 0.060 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 64 Average Difference: -0.216 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 62 Average Difference: -0.145 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 64 Average Difference: -0.203 +/- 0.482 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 125.670 125.670 120.617 5.053 RESID 2 (N): HA 4.137 4.137 5.199 -1.062 RESID 2 (N): C 170.976 170.976 175.928 -4.952 RESID 2 (N): CA 53.812 53.812 51.687 2.125 RESID 2 (N): CB 38.888 38.888 40.222 -1.334 RESID 2 (N): H 7.926 7.926 8.244 -0.318 RESID 3 (W): N 122.562 122.562 119.411 3.151 RESID 3 (W): HA 4.762 4.762 4.496 0.266 RESID 3 (W): C 176.062 176.062 176.156 -0.094 RESID 3 (W): CA 57.970 57.970 58.642 -0.672 RESID 3 (W): CB 29.629 29.629 28.853 0.776 RESID 3 (W): H 7.920 7.920 8.764 -0.844 RESID 4 (I): N 122.339 122.339 113.423 8.916 RESID 4 (I): HA 4.171 4.171 3.648 0.523 RESID 4 (I): C 175.825 175.825 175.521 0.304 RESID 4 (I): CA 61.409 61.409 61.497 -0.088 RESID 4 (I): CB 38.645 38.645 36.180 2.465 RESID 4 (I): H 7.893 7.893 6.780 1.113 RESID 5 (H): N 122.699 122.699 115.252 7.447 RESID 5 (H): HA 4.528 4.528 4.235 0.293 RESID 5 (H): C 175.039 175.039 174.250 0.789 RESID 5 (H): CA 56.069 56.069 57.547 -1.478 RESID 5 (H): CB 30.634 30.634 27.236 3.398 RESID 5 (H): H 8.015 8.015 7.487 0.528 RESID 6 (A): N 125.335 125.335 120.365 4.970 RESID 6 (A): HA 4.268 4.268 3.954 0.314 RESID 6 (A): C 177.735 177.735 176.676 1.059 RESID 6 (A): CA 52.697 52.697 52.695 0.002 RESID 6 (A): CB 19.253 19.253 19.427 -0.174 RESID 6 (A): H 8.183 8.183 7.976 0.207 RESID 7 (R): N 120.137 120.137 121.631 -1.494 RESID 7 (R): HA 4.291 4.291 4.540 -0.249 RESID 7 (R): C 176.556 176.556 175.445 1.111 RESID 7 (R): CA 56.226 56.226 55.769 0.457 RESID 7 (R): CB 30.933 30.933 29.185 1.748 RESID 7 (R): H 8.399 8.399 8.433 -0.034 RESID 9 (T): N 115.696 115.696 114.782 0.914 RESID 9 (T): HA 4.311 4.311 4.307 0.004 RESID 9 (T): C 174.493 174.493 173.818 0.675 RESID 9 (T): CA 61.970 61.970 62.694 -0.724 RESID 9 (T): CB 69.840 69.840 69.468 0.372 RESID 9 (T): H 8.081 8.081 8.395 -0.314 RESID 10 (R): N 123.599 123.599 123.402 0.197 RESID 10 (R): HA 4.313 4.313 4.221 0.092 RESID 10 (R): C 176.173 176.173 175.858 0.315 RESID 10 (R): CA 56.227 56.227 57.247 -1.020 RESID 10 (R): CB 30.933 30.933 30.132 0.801 RESID 10 (R): H 8.275 8.275 7.938 0.337 RESID 11 (K): N 123.132 123.132 124.974 -1.842 RESID 11 (K): HA 4.298 4.298 4.091 0.207 RESID 11 (K): CA 56.648 56.648 56.900 -0.252 RESID 11 (K): CB 33.181 33.181 31.819 1.362 RESID 11 (K): H 8.334 8.334 8.633 -0.299 RESID 12 (K): N 123.229 123.229 125.618 -2.389 RESID 12 (K): HA 4.254 4.254 4.406 -0.152 RESID 12 (K): C 176.124 176.124 176.794 -0.670 RESID 12 (K): CA 56.631 56.631 56.320 0.311 RESID 12 (K): CB 33.164 33.164 32.364 0.800 RESID 12 (K): H 8.357 8.357 8.575 -0.218 RESID 13 (R): N 123.166 123.166 122.648 0.518 RESID 13 (R): HA 4.317 4.317 4.217 0.100 RESID 13 (R): C 175.831 175.831 176.468 -0.637 RESID 13 (R): CA 56.210 56.210 57.906 -1.696 RESID 13 (R): CB 30.073 30.073 30.689 -0.616 RESID 13 (R): H 8.439 8.439 8.685 -0.246 RESID 14 (C): N 123.412 123.412 118.429 4.983 RESID 14 (C): HA 4.614 4.614 4.817 -0.203 RESID 14 (C): CA 56.771 56.771 56.306 0.465 RESID 14 (C): H 8.542 8.542 8.276 0.266 RESID 15 (P): HA 4.333 4.333 4.233 0.100 RESID 15 (P): C 175.713 175.713 176.095 -0.382 RESID 15 (P): CA 63.798 63.798 63.797 0.001 RESID 15 (P): CB 32.040 32.040 32.163 -0.123 RESID 16 (Y): N 116.961 116.961 117.722 -0.761 RESID 16 (Y): HA 4.925 4.925 4.652 0.273 RESID 16 (Y): C 176.803 176.803 175.231 1.572 RESID 16 (Y): CA 56.583 56.583 57.555 -0.972 RESID 16 (Y): CB 40.045 40.045 38.594 1.451 RESID 16 (Y): H 7.539 7.539 8.130 -0.591 RESID 17 (T): N 115.107 115.107 116.254 -1.147 RESID 17 (T): HA 4.469 4.469 4.694 -0.225 RESID 17 (T): C 175.593 175.593 175.462 0.131 RESID 17 (T): CA 60.987 60.987 59.309 1.678 RESID 17 (T): CB 71.240 71.240 70.522 0.718 RESID 17 (T): H 9.305 9.305 8.310 0.995 RESID 18 (K): N 123.297 123.297 120.654 2.643 RESID 18 (K): HA 4.091 4.091 4.263 -0.172 RESID 18 (K): C 178.363 178.363 177.983 0.380 RESID 18 (K): CA 60.004 60.004 58.702 1.302 RESID 18 (K): CB 32.040 32.040 32.347 -0.307 RESID 18 (K): H 8.990 8.990 8.739 0.251 RESID 19 (Y): N 118.372 118.372 120.794 -2.422 RESID 19 (Y): HA 4.171 4.171 4.106 0.065 RESID 19 (Y): C 176.959 176.959 176.474 0.485 RESID 19 (Y): CA 61.409 61.409 62.329 -0.920 RESID 19 (Y): CB 38.802 38.802 39.063 -0.261 RESID 19 (Y): H 8.334 8.334 7.631 0.703 RESID 20 (Q): N 116.238 116.238 117.506 -1.268 RESID 20 (Q): HA 3.536 3.536 3.911 -0.375 RESID 20 (Q): C 177.491 177.491 177.395 0.096 RESID 20 (Q): CA 59.301 59.301 59.054 0.247 RESID 20 (Q): CB 28.105 28.105 27.384 0.721 RESID 20 (Q): H 7.771 7.771 8.515 -0.744 RESID 21 (T): N 112.943 112.943 114.389 -1.446 RESID 21 (T): HA 3.401 3.401 4.216 -0.815 RESID 21 (T): C 175.530 175.530 176.447 -0.917 RESID 21 (T): CA 67.451 67.451 64.308 3.143 RESID 21 (T): CB 68.856 68.856 68.779 0.077 RESID 21 (T): H 8.468 8.468 7.519 0.949 RESID 22 (L): N 121.513 121.513 123.427 -1.914 RESID 22 (L): HA 3.979 3.979 4.452 -0.473 RESID 22 (L): C 180.452 180.452 178.227 2.225 RESID 22 (L): CA 58.036 58.036 57.561 0.475 RESID 22 (L): CB 41.877 41.877 41.560 0.317 RESID 22 (L): H 8.054 8.054 7.377 0.677 RESID 23 (E): N 118.464 118.464 117.541 0.923 RESID 23 (E): HA 3.836 3.836 4.161 -0.325 RESID 23 (E): C 179.824 179.824 179.212 0.612 RESID 23 (E): CA 58.598 58.598 58.442 0.156 RESID 23 (E): CB 30.932 30.932 29.597 1.335 RESID 23 (E): H 7.732 7.732 7.830 -0.098 RESID 24 (L): N 124.210 124.210 120.106 4.104 RESID 24 (L): HA 3.512 3.512 4.258 -0.746 RESID 24 (L): C 177.592 177.592 178.747 -1.155 RESID 24 (L): CA 58.458 58.458 58.104 0.354 RESID 24 (L): CB 37.520 37.520 42.089 -4.569 RESID 24 (L): H 8.335 8.335 7.773 0.562 RESID 25 (E): N 119.137 119.137 118.394 0.743 RESID 25 (E): HA 4.247 4.247 4.110 0.137 RESID 25 (E): C 179.021 179.021 178.394 0.627 RESID 25 (E): CA 60.003 60.003 59.130 0.873 RESID 25 (E): CB 28.668 28.668 29.038 -0.370 RESID 25 (E): H 7.912 7.912 8.192 -0.280 RESID 26 (K): N 118.579 118.579 117.396 1.183 RESID 26 (K): HA 3.917 3.917 4.335 -0.418 RESID 26 (K): C 179.351 179.351 178.241 1.110 RESID 26 (K): CA 60.003 60.003 58.206 1.797 RESID 26 (K): CB 32.602 32.602 32.740 -0.138 RESID 26 (K): H 7.537 7.537 7.894 -0.357 RESID 27 (E): N 120.048 120.048 120.231 -0.183 RESID 27 (E): HA 4.145 4.145 4.321 -0.176 RESID 27 (E): C 178.189 178.189 177.412 0.777 RESID 27 (E): CA 59.020 59.020 57.633 1.387 RESID 27 (E): CB 28.527 28.527 29.163 -0.636 RESID 27 (E): H 7.849 7.849 7.462 0.387 RESID 28 (F): N 122.074 122.074 119.359 2.715 RESID 28 (F): HA 4.358 4.358 3.926 0.432 RESID 28 (F): C 176.148 176.148 176.279 -0.131 RESID 28 (F): CA 61.830 61.830 60.582 1.248 RESID 28 (F): CB 39.347 39.347 39.382 -0.035 RESID 28 (F): H 8.893 8.893 7.742 1.151 RESID 29 (L): N 115.649 115.649 116.690 -1.041 RESID 29 (L): HA 3.963 3.963 4.131 -0.168 RESID 29 (L): C 179.362 179.362 177.578 1.784 RESID 29 (L): CA 56.350 56.350 57.268 -0.918 RESID 29 (L): CB 41.756 41.756 41.775 -0.019 RESID 29 (L): H 7.919 7.919 7.287 0.631 RESID 30 (F): N 119.314 119.314 116.120 3.194 RESID 30 (F): HA 4.445 4.445 4.486 -0.041 RESID 30 (F): C 176.451 176.451 176.438 0.013 RESID 30 (F): CA 59.582 59.582 58.395 1.187 RESID 30 (F): CB 39.628 39.628 38.218 1.410 RESID 30 (F): H 7.584 7.584 7.361 0.223 RESID 31 (N): N 116.457 116.457 117.719 -1.262 RESID 31 (N): HA 4.592 4.592 4.358 0.234 RESID 31 (N): C 173.302 173.302 175.824 -2.522 RESID 31 (N): CA 53.961 53.961 55.243 -1.282 RESID 31 (N): CB 39.347 39.347 38.381 0.966 RESID 31 (N): H 8.375 8.375 7.841 0.534 RESID 32 (M): N 121.247 121.247 114.593 6.654 RESID 32 (M): HA 3.761 3.761 4.210 -0.449 RESID 32 (M): C 174.112 174.112 175.172 -1.060 RESID 32 (M): CA 57.474 57.474 57.264 0.210 RESID 32 (M): CB 33.586 33.586 33.221 0.365 RESID 32 (M): H 8.185 8.185 7.259 0.926 RESID 33 (Y): N 115.333 115.333 118.586 -3.253 RESID 33 (Y): HA 4.677 4.677 4.690 -0.013 RESID 33 (Y): C 175.017 175.017 174.031 0.986 RESID 33 (Y): CA 57.193 57.193 57.959 -0.766 RESID 33 (Y): CB 40.190 40.190 40.028 0.162 RESID 33 (Y): H 7.758 7.758 7.951 -0.193 RESID 34 (L): N 122.393 122.393 123.606 -1.213 RESID 34 (L): HA 4.592 4.592 4.653 -0.061 RESID 34 (L): C 178.373 178.373 175.821 2.552 RESID 34 (L): CA 53.961 53.961 54.071 -0.110 RESID 34 (L): CB 43.844 43.844 45.621 -1.777 RESID 34 (L): H 8.293 8.293 8.137 0.156 RESID 35 (T): N 113.078 113.078 115.562 -2.484 RESID 35 (T): HA 4.445 4.445 4.664 -0.219 RESID 35 (T): C 175.115 175.115 175.539 -0.424 RESID 35 (T): CA 59.582 59.582 60.107 -0.525 RESID 35 (T): CB 70.823 70.823 70.535 0.288 RESID 35 (T): H 7.729 7.729 7.973 -0.244 RESID 36 (R): N 122.118 122.118 124.043 -1.925 RESID 36 (R): HA 3.829 3.829 4.083 -0.254 RESID 36 (R): C 178.596 178.596 177.703 0.893 RESID 36 (R): CA 60.144 60.144 58.679 1.465 RESID 36 (R): CB 29.089 29.089 30.146 -1.057 RESID 36 (R): H 8.951 8.951 8.923 0.028 RESID 37 (D): N 116.410 116.410 119.417 -3.007 RESID 37 (D): HA 4.426 4.426 4.301 0.125 RESID 37 (D): C 178.603 178.603 178.366 0.237 RESID 37 (D): CA 57.755 57.755 58.415 -0.660 RESID 37 (D): CB 40.190 40.190 40.355 -0.165 RESID 37 (D): H 8.454 8.454 7.770 0.684 RESID 38 (R): N 121.073 121.073 119.145 1.928 RESID 38 (R): HA 4.217 4.217 4.265 -0.048 RESID 38 (R): C 177.751 177.751 178.636 -0.885 RESID 38 (R): CA 57.614 57.614 58.718 -1.104 RESID 38 (R): CB 29.932 29.932 29.799 0.133 RESID 38 (R): H 7.795 7.795 7.626 0.169 RESID 39 (R): N 119.603 119.603 118.515 1.088 RESID 39 (R): HA 3.674 3.674 4.066 -0.392 RESID 39 (R): C 177.405 177.405 179.194 -1.789 RESID 39 (R): CA 60.285 60.285 59.414 0.870 RESID 39 (R): CB 30.073 30.073 30.000 0.073 RESID 39 (R): H 8.650 8.650 7.536 1.114 RESID 40 (Y): N 116.995 116.995 121.006 -4.011 RESID 40 (Y): HA 4.071 4.071 4.196 -0.125 RESID 40 (Y): C 177.632 177.632 176.975 0.657 RESID 40 (Y): CA 62.392 62.392 60.747 1.645 RESID 40 (Y): CB 37.801 37.801 38.641 -0.840 RESID 40 (Y): H 7.893 7.893 8.012 -0.119 RESID 41 (E): N 120.324 120.324 118.719 1.605 RESID 41 (E): HA 4.139 4.139 3.725 0.414 RESID 41 (E): C 178.263 178.263 179.011 -0.748 RESID 41 (E): CA 58.036 58.036 59.345 -1.309 RESID 41 (E): CB 30.073 30.073 29.380 0.693 RESID 41 (E): H 7.687 7.687 7.973 -0.286 RESID 42 (V): N 120.030 120.030 116.430 3.600 RESID 42 (V): HA 3.521 3.521 3.895 -0.374 RESID 42 (V): C 177.248 177.248 177.498 -0.250 RESID 42 (V): CA 66.186 66.186 65.044 1.142 RESID 42 (V): CB 32.602 32.602 31.412 1.190 RESID 42 (V): H 8.675 8.675 8.214 0.461 RESID 43 (A): N 119.887 119.887 120.931 -1.044 RESID 43 (A): HA 3.568 3.568 4.155 -0.587 RESID 43 (A): C 179.037 179.037 179.185 -0.148 RESID 43 (A): CA 56.069 56.069 54.432 1.637 RESID 43 (A): CB 17.426 17.426 18.500 -1.075 RESID 43 (A): H 8.026 8.026 7.094 0.932 RESID 44 (R): N 116.238 116.238 117.212 -0.974 RESID 44 (R): HA 4.001 4.001 4.098 -0.097 RESID 44 (R): C 180.290 180.290 178.380 1.910 RESID 44 (R): CA 59.301 59.301 57.876 1.425 RESID 44 (R): CB 30.073 30.073 30.041 0.032 RESID 44 (R): H 7.771 7.771 7.559 0.212 RESID 45 (V): N 118.391 118.391 114.719 3.672 RESID 45 (V): HA 3.810 3.810 4.091 -0.281 RESID 45 (V): C 177.986 177.986 176.655 1.331 RESID 45 (V): CA 65.203 65.203 64.449 0.754 RESID 45 (V): CB 32.602 32.602 31.744 0.858 RESID 45 (V): H 8.250 8.250 7.656 0.594 RESID 46 (L): N 116.008 116.008 119.571 -3.563 RESID 46 (L): HA 4.507 4.507 4.450 0.057 RESID 46 (L): C 176.657 176.657 176.394 0.263 RESID 46 (L): CA 54.664 54.664 54.790 -0.126 RESID 46 (L): CB 42.175 42.175 42.347 -0.172 RESID 46 (L): H 7.896 7.896 7.378 0.518 RESID 47 (N): N 117.881 117.881 114.548 3.333 RESID 47 (N): HA 4.441 4.441 4.410 0.031 RESID 47 (N): C 173.788 173.788 174.290 -0.502 RESID 47 (N): CA 54.804 54.804 54.322 0.482 RESID 47 (N): CB 36.818 36.818 36.667 0.151 RESID 47 (N): H 7.992 7.992 7.795 0.197 RESID 48 (L): N 119.211 119.211 117.706 1.505 RESID 48 (L): HA 4.877 4.877 4.595 0.282 RESID 48 (L): C 176.505 176.505 175.881 0.624 RESID 48 (L): CA 52.832 52.832 52.566 0.266 RESID 48 (L): CB 47.919 47.919 43.688 4.231 RESID 48 (L): H 8.517 8.517 7.824 0.693 RESID 49 (T): N 109.223 109.223 113.995 -4.772 RESID 49 (T): HA 4.648 4.648 4.556 0.092 RESID 49 (T): C 176.663 176.663 175.698 0.965 RESID 49 (T): CA 60.566 60.566 60.973 -0.407 RESID 49 (T): CB 70.824 70.824 70.702 0.122 RESID 49 (T): H 8.694 8.694 8.141 0.553 RESID 50 (E): N 121.200 121.200 123.400 -2.200 RESID 50 (E): HA 3.653 3.653 4.055 -0.402 RESID 50 (E): C 178.500 178.500 178.373 0.127 RESID 50 (E): CA 60.987 60.987 60.123 0.864 RESID 50 (E): CB 29.932 29.932 29.652 0.280 RESID 50 (E): H 9.184 9.184 8.951 0.233 RESID 51 (R): N 119.168 119.168 118.892 0.276 RESID 51 (R): HA 4.003 4.003 4.321 -0.318 RESID 51 (R): C 177.979 177.979 178.543 -0.564 RESID 51 (R): CA 59.301 59.301 58.069 1.232 RESID 51 (R): CB 30.073 30.073 29.530 0.543 RESID 51 (R): H 8.220 8.220 8.508 -0.288 RESID 52 (Q): N 117.548 117.548 120.208 -2.660 RESID 52 (Q): HA 4.089 4.089 3.972 0.117 RESID 52 (Q): C 180.689 180.689 178.381 2.308 RESID 52 (Q): CA 59.863 59.863 59.207 0.656 RESID 52 (Q): CB 30.213 30.213 27.998 2.215 RESID 52 (Q): H 8.029 8.029 8.131 -0.102 RESID 53 (V): N 121.408 121.408 119.537 1.871 RESID 53 (V): HA 3.813 3.813 3.781 0.032 RESID 53 (V): C 176.662 176.662 177.395 -0.733 RESID 53 (V): CA 68.154 68.154 66.345 1.809 RESID 53 (V): CB 32.602 32.602 31.874 0.728 RESID 53 (V): H 8.004 8.004 7.865 0.139 RESID 54 (K): N 121.266 121.266 119.351 1.915 RESID 54 (K): HA 4.247 4.247 4.210 0.037 RESID 54 (K): C 179.996 179.996 179.084 0.912 RESID 54 (K): CA 60.004 60.004 59.761 0.243 RESID 54 (K): CB 32.602 32.602 31.823 0.779 RESID 54 (K): H 8.527 8.527 7.381 1.146 RESID 55 (I): N 119.453 119.453 120.218 -0.765 RESID 55 (I): HA 3.860 3.860 3.839 0.021 RESID 55 (I): C 177.548 177.548 178.128 -0.580 RESID 55 (I): CA 63.938 63.938 64.682 -0.744 RESID 55 (I): CB 38.223 38.223 37.612 0.611 RESID 55 (I): H 8.748 8.748 7.986 0.762 RESID 56 (W): N 122.220 122.220 123.105 -0.885 RESID 56 (W): HA 3.907 3.907 4.322 -0.415 RESID 56 (W): C 180.094 180.094 177.955 2.139 RESID 56 (W): CA 63.938 63.938 62.332 1.606 RESID 56 (W): CB 29.370 29.370 29.453 -0.083 RESID 56 (W): H 8.076 8.076 8.264 -0.188 RESID 57 (F): N 119.464 119.464 117.774 1.690 RESID 57 (F): HA 3.860 3.860 4.076 -0.216 RESID 57 (F): C 177.749 177.749 178.095 -0.346 RESID 57 (F): CA 63.938 63.938 62.196 1.742 RESID 57 (F): CB 39.628 39.628 38.998 0.630 RESID 57 (F): H 8.859 8.859 8.040 0.819 RESID 58 (Q): N 118.649 118.649 117.954 0.695 RESID 58 (Q): HA 4.003 4.003 3.934 0.069 RESID 58 (Q): C 178.888 178.888 178.730 0.158 RESID 58 (Q): CA 59.301 59.301 59.015 0.286 RESID 58 (Q): CB 28.667 28.667 28.116 0.551 RESID 58 (Q): H 8.240 8.240 8.201 0.039 RESID 59 (N): N 118.104 118.104 117.930 0.174 RESID 59 (N): HA 4.317 4.317 4.437 -0.120 RESID 59 (N): C 177.504 177.504 177.310 0.194 RESID 59 (N): CA 56.210 56.210 56.015 0.195 RESID 59 (N): CB 37.801 37.801 38.432 -0.631 RESID 59 (N): H 8.320 8.320 8.060 0.260 RESID 60 (R): N 122.957 122.957 119.569 3.388 RESID 60 (R): HA 3.396 3.396 3.752 -0.356 RESID 60 (R): C 179.229 179.229 177.928 1.301 RESID 60 (R): CA 56.631 56.631 59.048 -2.417 RESID 60 (R): CB 28.387 28.387 29.957 -1.570 RESID 60 (R): H 8.113 8.113 7.713 0.400 RESID 61 (R): N 117.860 117.860 117.757 0.103 RESID 61 (R): HA 4.089 4.089 4.206 -0.117 RESID 61 (R): C 178.883 178.883 178.356 0.527 RESID 61 (R): CA 59.863 59.863 58.615 1.248 RESID 61 (R): CB 30.915 30.915 30.599 0.316 RESID 61 (R): H 7.902 7.902 7.428 0.474 RESID 62 (M): N 117.859 117.859 118.213 -0.354 RESID 62 (M): HA 4.263 4.263 3.989 0.274 RESID 62 (M): C 177.644 177.644 178.239 -0.595 RESID 62 (M): CA 57.474 57.474 59.015 -1.541 RESID 62 (M): CB 30.494 30.494 32.533 -2.039 RESID 62 (M): H 7.535 7.535 7.462 0.073 RESID 63 (K): N 118.415 118.415 117.354 1.061 RESID 63 (K): HA 4.132 4.132 4.005 0.127 RESID 63 (K): C 177.090 177.090 178.662 -1.572 RESID 63 (K): CA 57.615 57.615 58.801 -1.186 RESID 63 (K): CB 33.024 33.024 31.906 1.118 RESID 63 (K): H 7.426 7.426 8.104 -0.678 RESID 64 (M): N 117.987 117.987 116.164 1.823 RESID 64 (M): HA 4.271 4.271 4.403 -0.132 RESID 64 (M): C 176.223 176.223 177.036 -0.813 RESID 64 (M): CA 57.632 57.632 57.128 0.504 RESID 64 (M): H 7.538 7.538 7.460 0.078 RESID 65 (K): N 120.643 120.643 117.279 3.364 RESID 65 (K): HA 4.299 4.299 4.246 0.053 RESID 65 (K): C 175.950 175.950 177.715 -1.765 RESID 65 (K): CA 57.632 57.632 56.974 0.658 RESID 65 (K): CB 33.024 33.024 32.174 0.850 RESID 65 (K): H 7.930 7.930 7.634 0.296 RESID 66 (K): N 122.089 122.089 118.269 3.820 RESID 66 (K): HA 4.271 4.271 4.290 -0.019 RESID 66 (K): C 176.302 176.302 176.620 -0.318 RESID 66 (K): CA 57.491 57.491 55.723 1.768 RESID 66 (K): CB 32.620 32.620 33.040 -0.420 RESID 66 (K): H 8.172 8.172 7.450 0.722 RESID 67 (M): N 119.918 119.918 117.255 2.663 RESID 67 (M): HA 4.765 4.765 4.122 0.643 RESID 67 (M): C 175.047 175.047 175.206 -0.159 RESID 67 (M): H 8.056 8.056 8.156 -0.100 N HA C CA CB H RESID 3 (W): 3.151 0.266 -0.094 -0.672 0.776 -0.844 RESID 4 (I): 8.916 0.523 0.304 -0.088 2.465 1.113 RESID 5 (H): 7.447 0.293 0.789 -1.478 3.398 0.528 RESID 6 (A): 4.970 0.314 1.059 0.002 -0.174 0.207 RESID 7 (R): -1.494 -0.249 1.111 0.457 1.748 -0.034 RESID 9 (T): 0.914 0.004 0.675 -0.724 0.372 -0.314 RESID 10 (R): 0.197 0.092 0.315 -1.020 0.801 0.337 RESID 11 (K): -1.842 0.207 ----- -0.252 1.362 -0.299 RESID 12 (K): -2.389 -0.152 -0.670 0.311 0.800 -0.218 RESID 13 (R): 0.518 0.100 -0.637 -1.696 -0.616 -0.246 RESID 14 (C): 4.983 -0.203 ----- 0.465 ----- 0.266 RESID 15 (P): ----- 0.100 -0.382 0.001 -0.123 ----- RESID 16 (Y): -0.761 0.273 1.572 -0.972 1.451 -0.591 RESID 17 (T): -1.147 -0.225 0.131 1.678 0.718 0.995 RESID 18 (K): 2.643 -0.172 0.380 1.302 -0.307 0.251 RESID 19 (Y): -2.422 0.065 0.485 -0.920 -0.261 0.703 RESID 20 (Q): -1.268 -0.375 0.096 0.247 0.721 -0.744 RESID 21 (T): -1.446 -0.815 -0.917 3.143 0.077 0.949 RESID 22 (L): -1.914 -0.473 2.225 0.475 0.317 0.677 RESID 23 (E): 0.923 -0.325 0.612 0.156 1.335 -0.098 RESID 24 (L): 4.104 -0.746 -1.155 0.354 -4.569 0.562 RESID 25 (E): 0.743 0.137 0.627 0.873 -0.370 -0.280 RESID 26 (K): 1.183 -0.418 1.110 1.797 -0.138 -0.357 RESID 27 (E): -0.183 -0.176 0.777 1.387 -0.636 0.387 RESID 28 (F): 2.715 0.432 -0.131 1.248 -0.035 1.151 RESID 29 (L): -1.041 -0.168 1.784 -0.918 -0.019 0.631 RESID 30 (F): 3.194 -0.041 0.013 1.187 1.410 0.223 RESID 31 (N): -1.262 0.234 -2.522 -1.282 0.966 0.534 RESID 32 (M): 6.654 -0.449 -1.060 0.210 0.365 0.926 RESID 33 (Y): -3.253 -0.013 0.986 -0.766 0.162 -0.193 RESID 34 (L): -1.213 -0.061 2.552 -0.110 -1.777 0.156 RESID 35 (T): -2.484 -0.219 -0.424 -0.525 0.288 -0.244 RESID 36 (R): -1.925 -0.254 0.893 1.465 -1.057 0.028 RESID 37 (D): -3.007 0.125 0.237 -0.660 -0.165 0.684 RESID 38 (R): 1.928 -0.048 -0.885 -1.104 0.133 0.169 RESID 39 (R): 1.088 -0.392 -1.789 0.870 0.073 1.114 RESID 40 (Y): -4.011 -0.125 0.657 1.645 -0.840 -0.119 RESID 41 (E): 1.605 0.414 -0.748 -1.309 0.693 -0.286 RESID 42 (V): 3.600 -0.374 -0.250 1.142 1.190 0.461 RESID 43 (A): -1.044 -0.587 -0.148 1.637 -1.075 0.932 RESID 44 (R): -0.974 -0.097 1.910 1.425 0.032 0.212 RESID 45 (V): 3.672 -0.281 1.331 0.754 0.858 0.594 RESID 46 (L): -3.563 0.057 0.263 -0.126 -0.172 0.518 RESID 47 (N): 3.333 0.031 -0.502 0.482 0.151 0.197 RESID 48 (L): 1.505 0.282 0.624 0.266 4.231 0.693 RESID 49 (T): -4.772 0.092 0.965 -0.407 0.122 0.553 RESID 50 (E): -2.200 -0.402 0.127 0.864 0.280 0.233 RESID 51 (R): 0.276 -0.318 -0.564 1.232 0.543 -0.288 RESID 52 (Q): -2.660 0.117 2.308 0.656 2.215 -0.102 RESID 53 (V): 1.871 0.032 -0.733 1.809 0.728 0.139 RESID 54 (K): 1.915 0.037 0.912 0.243 0.779 1.146 RESID 55 (I): -0.765 0.021 -0.580 -0.744 0.611 0.762 RESID 56 (W): -0.885 -0.415 2.139 1.606 -0.083 -0.188 RESID 57 (F): 1.690 -0.216 -0.346 1.742 0.630 0.819 RESID 58 (Q): 0.695 0.069 0.158 0.286 0.551 0.039 RESID 59 (N): 0.174 -0.120 0.194 0.195 -0.631 0.260 RESID 60 (R): 3.388 -0.356 1.301 -2.417 -1.570 0.400 RESID 61 (R): 0.103 -0.117 0.527 1.248 0.316 0.474 RESID 62 (M): -0.354 0.274 -0.595 -1.541 -2.039 0.073 RESID 63 (K): 1.061 0.127 -1.572 -1.186 1.118 -0.678 RESID 64 (M): 1.823 -0.132 -0.813 0.504 ----- 0.078 RESID 65 (K): 3.364 0.053 -1.765 0.658 0.850 0.296 RESID 66 (K): 3.820 -0.019 -0.318 1.768 -0.420 0.722 RESID 67 (M): 2.663 0.643 -0.159 ----- ----- -0.100 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 64 Average Difference: -0.744 +/- 2.840 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 65 Average Difference: 0.080 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 63 Average Difference: -0.118 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 64 Average Difference: -0.297 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 62 Average Difference: -0.278 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 64 Average Difference: -0.245 +/- 0.492 ppm