For BMRB entry 18700: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.391 0.083 RESID 2 (S): C 174.533 174.533 174.486 0.047 RESID 2 (S): CA 58.351 58.351 57.862 0.489 RESID 2 (S): CB 63.851 63.851 63.934 -0.083 RESID 3 (E): N 123.130 123.130 121.511 1.619 RESID 3 (E): HA 4.236 4.236 3.968 0.268 RESID 3 (E): C 176.326 176.326 175.106 1.220 RESID 3 (E): CA 57.082 57.082 56.379 0.703 RESID 3 (E): CB 29.955 29.955 30.236 -0.281 RESID 3 (E): H 8.805 8.805 7.865 0.940 RESID 4 (F): N 120.886 120.886 116.955 3.931 RESID 4 (F): HA 4.709 4.709 4.784 -0.075 RESID 4 (F): C 176.013 176.013 175.967 0.046 RESID 4 (F): CA 57.875 57.875 57.100 0.775 RESID 4 (F): CB 39.610 39.610 40.882 -1.272 RESID 4 (F): H 8.367 8.367 8.286 0.081 RESID 5 (T): N 116.070 116.070 114.114 1.956 RESID 5 (T): HA 4.345 4.345 4.002 0.343 RESID 5 (T): C 174.189 174.189 173.816 0.373 RESID 5 (T): CA 61.653 61.653 63.265 -1.612 RESID 5 (T): CB 69.973 69.973 67.369 2.604 RESID 5 (T): H 8.079 8.079 8.908 -0.829 RESID 6 (S): N 118.234 118.234 114.301 3.933 RESID 6 (S): HA 4.472 4.472 4.526 -0.054 RESID 6 (S): C 174.205 174.205 174.295 -0.090 RESID 6 (S): CA 58.312 58.312 58.124 0.188 RESID 6 (S): CB 63.812 63.812 63.983 -0.171 RESID 6 (S): H 8.307 8.307 8.368 -0.061 RESID 7 (S): N 118.827 118.827 118.369 0.458 RESID 7 (S): HA 4.768 4.768 4.973 -0.205 RESID 7 (S): CA 56.540 56.540 56.042 0.498 RESID 7 (S): CB 63.496 63.496 63.864 -0.368 RESID 7 (S): H 8.351 8.351 7.783 0.568 RESID 8 (P): HA 4.410 4.410 4.535 -0.125 RESID 8 (P): C 177.219 177.219 175.901 1.318 RESID 8 (P): CA 63.515 63.515 63.139 0.376 RESID 8 (P): CB 32.121 32.121 32.149 -0.028 RESID 9 (R): N 120.954 120.954 122.163 -1.209 RESID 9 (R): HA 4.312 4.312 4.557 -0.245 RESID 9 (R): C 177.116 177.116 175.857 1.259 RESID 9 (R): CA 56.315 56.315 55.500 0.815 RESID 9 (R): CB 30.997 30.997 32.067 -1.070 RESID 9 (R): H 8.474 8.474 8.521 -0.047 RESID 10 (G): N 109.733 109.733 109.073 0.660 RESID 10 (G): C 174.092 174.092 173.650 0.442 RESID 10 (G): CA 45.488 45.488 44.854 0.634 RESID 10 (G): H 8.390 8.390 8.376 0.014 RESID 11 (D): N 120.653 120.653 120.758 -0.105 RESID 11 (D): HA 4.598 4.598 4.864 -0.266 RESID 11 (D): C 176.751 176.751 175.293 1.458 RESID 11 (D): CA 54.505 54.505 53.866 0.639 RESID 11 (D): CB 41.212 41.212 42.414 -1.202 RESID 11 (D): H 8.327 8.327 8.373 -0.046 RESID 12 (K): N 121.545 121.545 122.783 -1.238 RESID 12 (K): HA 4.245 4.245 4.598 -0.353 RESID 12 (K): C 177.091 177.091 175.085 2.006 RESID 12 (K): CA 57.093 57.093 56.221 0.872 RESID 12 (K): CB 32.742 32.742 34.288 -1.546 RESID 12 (K): H 8.297 8.297 8.414 -0.117 RESID 13 (A): N 124.017 124.017 123.164 0.853 RESID 13 (A): HA 4.235 4.235 4.765 -0.530 RESID 13 (A): C 178.328 178.328 176.721 1.607 RESID 13 (A): CA 53.169 53.169 52.028 1.141 RESID 13 (A): CB 19.004 19.004 19.655 -0.651 RESID 13 (A): H 8.300 8.300 8.294 0.006 RESID 14 (A): N 122.114 122.114 121.715 0.399 RESID 14 (A): HA 4.208 4.208 4.682 -0.474 RESID 14 (A): C 178.028 178.028 176.616 1.412 RESID 14 (A): CA 53.302 53.302 51.743 1.559 RESID 14 (A): CB 18.988 18.988 19.410 -0.422 RESID 14 (A): H 8.088 8.088 8.154 -0.066 RESID 15 (Y): N 116.555 116.555 118.630 -2.075 RESID 15 (Y): HA 4.296 4.296 4.301 -0.005 RESID 15 (Y): C 175.552 175.552 175.291 0.261 RESID 15 (Y): CA 58.998 58.998 58.502 0.496 RESID 15 (Y): CB 38.475 38.475 37.412 1.063 RESID 15 (Y): H 7.894 7.894 8.239 -0.345 RESID 16 (D): N 118.857 118.857 117.565 1.292 RESID 16 (D): HA 4.613 4.613 4.416 0.197 RESID 16 (D): C 175.901 175.901 176.585 -0.684 RESID 16 (D): CA 54.563 54.563 55.062 -0.499 RESID 16 (D): CB 41.204 41.204 40.576 0.628 RESID 16 (D): H 8.061 8.061 7.885 0.176 RESID 17 (I): N 120.990 120.990 120.700 0.290 RESID 17 (I): HA 4.103 4.103 4.018 0.085 RESID 17 (I): C 174.638 174.638 175.936 -1.298 RESID 17 (I): CA 61.095 61.095 62.001 -0.906 RESID 17 (I): CB 38.344 38.344 38.832 -0.488 RESID 17 (I): H 7.735 7.735 7.385 0.350 RESID 18 (L): N 125.553 125.553 120.222 5.331 RESID 18 (L): HA 4.790 4.790 4.305 0.485 RESID 18 (L): C 177.166 177.166 176.651 0.515 RESID 18 (L): CA 53.797 53.797 55.664 -1.867 RESID 18 (L): CB 43.694 43.694 42.064 1.630 RESID 18 (L): H 8.259 8.259 7.356 0.903 RESID 19 (R): N 123.113 123.113 121.726 1.387 RESID 19 (R): HA 4.539 4.539 4.711 -0.172 RESID 19 (R): C 173.848 173.848 174.422 -0.574 RESID 19 (R): CA 53.838 53.838 54.124 -0.286 RESID 19 (R): CB 34.883 34.883 33.996 0.887 RESID 19 (R): H 8.981 8.981 8.945 0.036 RESID 20 (R): N 121.118 121.118 122.241 -1.123 RESID 20 (R): HA 4.905 4.905 5.367 -0.462 RESID 20 (R): C 177.030 177.030 175.013 2.017 RESID 20 (R): CA 55.207 55.207 54.117 1.090 RESID 20 (R): CB 31.916 31.916 32.693 -0.777 RESID 20 (R): H 8.369 8.369 8.304 0.065 RESID 21 (C): N 126.392 126.392 122.587 3.805 RESID 21 (C): HA 4.463 4.463 4.789 -0.326 RESID 21 (C): C 178.405 178.405 175.695 2.710 RESID 21 (C): CA 59.826 59.826 57.944 1.882 RESID 21 (C): CB 30.912 30.912 28.195 2.717 RESID 21 (C): H 8.789 8.789 8.413 0.376 RESID 22 (S): N 128.050 128.050 122.289 5.761 RESID 22 (S): HA 4.152 4.152 4.266 -0.114 RESID 22 (S): C 173.983 173.983 175.150 -1.167 RESID 22 (S): CA 60.893 60.893 60.731 0.162 RESID 22 (S): CB 63.170 63.170 63.145 0.025 RESID 22 (S): H 9.346 9.346 9.124 0.222 RESID 23 (Q): N 125.648 125.648 117.740 7.908 RESID 23 (Q): HA 4.400 4.400 4.444 -0.044 RESID 23 (Q): C 176.486 176.486 176.171 0.315 RESID 23 (Q): CA 57.309 57.309 56.253 1.056 RESID 23 (Q): CB 29.870 29.870 30.790 -0.920 RESID 23 (Q): H 9.560 9.560 8.270 1.290 RESID 24 (C): N 117.093 117.093 116.724 0.369 RESID 24 (C): HA 4.895 4.895 4.919 -0.024 RESID 24 (C): C 177.193 177.193 176.138 1.055 RESID 24 (C): CA 58.965 58.965 59.110 -0.145 RESID 24 (C): CB 32.723 32.723 31.012 1.711 RESID 24 (C): H 8.514 8.514 7.970 0.544 RESID 25 (G): N 112.635 112.635 109.947 2.688 RESID 25 (G): C 173.584 173.584 174.109 -0.525 RESID 25 (G): CA 46.280 46.280 46.020 0.260 RESID 25 (G): H 7.795 7.795 8.444 -0.649 RESID 26 (I): N 121.921 121.921 119.964 1.957 RESID 26 (I): HA 4.095 4.095 4.111 -0.016 RESID 26 (I): C 173.868 173.868 174.363 -0.495 RESID 26 (I): CA 62.686 62.686 60.885 1.801 RESID 26 (I): CB 38.435 38.435 39.195 -0.760 RESID 26 (I): H 8.111 8.111 7.488 0.623 RESID 27 (L): N 124.429 124.429 126.731 -2.302 RESID 27 (L): HA 4.459 4.459 5.225 -0.766 RESID 27 (L): C 176.643 176.643 175.944 0.699 RESID 27 (L): CA 54.371 54.371 53.782 0.589 RESID 27 (L): CB 43.517 43.517 43.876 -0.359 RESID 27 (L): H 7.961 7.961 8.096 -0.135 RESID 28 (L): N 125.778 125.778 123.903 1.875 RESID 28 (L): HA 4.924 4.924 5.008 -0.084 RESID 28 (L): CA 51.921 51.921 51.532 0.389 RESID 28 (L): CB 46.326 46.326 44.211 2.115 RESID 28 (L): H 8.847 8.847 8.700 0.147 RESID 29 (P): HA 4.714 4.714 4.412 0.302 RESID 29 (P): C 178.244 178.244 177.540 0.704 RESID 29 (P): CA 62.424 62.424 65.414 -2.990 RESID 29 (P): CB 33.239 33.239 32.532 0.707 RESID 30 (L): N 124.813 124.813 114.744 10.069 RESID 30 (L): HA 4.078 4.078 4.726 -0.648 RESID 30 (L): CA 59.748 59.748 57.466 2.282 RESID 30 (L): CB 39.913 39.913 40.211 -0.298 RESID 30 (L): H 8.889 8.889 7.592 1.297 RESID 31 (P): HA 4.354 4.354 4.477 -0.123 RESID 31 (P): C 178.305 178.305 179.217 -0.912 RESID 31 (P): CA 65.870 65.870 65.490 0.380 RESID 31 (P): CB 31.742 31.742 31.471 0.271 RESID 32 (I): N 110.885 110.885 119.146 -8.261 RESID 32 (I): HA 4.504 4.504 3.924 0.580 RESID 32 (I): C 177.366 177.366 177.963 -0.597 RESID 32 (I): CA 60.981 60.981 63.366 -2.385 RESID 32 (I): CB 38.468 38.468 36.910 1.558 RESID 32 (I): H 7.289 7.289 7.770 -0.481 RESID 33 (L): N 124.452 124.452 120.703 3.749 RESID 33 (L): HA 3.999 3.999 4.006 -0.007 RESID 33 (L): C 178.588 178.588 177.457 1.131 RESID 33 (L): CA 58.528 58.528 58.036 0.492 RESID 33 (L): CB 41.641 41.641 41.463 0.178 RESID 33 (L): H 8.132 8.132 8.245 -0.113 RESID 34 (N): N 117.092 117.092 116.917 0.175 RESID 34 (N): HA 4.438 4.438 4.316 0.122 RESID 34 (N): C 177.791 177.791 177.654 0.137 RESID 34 (N): CA 57.101 57.101 56.534 0.567 RESID 34 (N): CB 37.642 37.642 37.824 -0.182 RESID 34 (N): H 8.708 8.708 7.858 0.850 RESID 35 (Q): N 118.707 118.707 120.388 -1.681 RESID 35 (Q): HA 4.190 4.190 3.991 0.199 RESID 35 (Q): C 178.483 178.483 177.909 0.574 RESID 35 (Q): CA 58.552 58.552 59.128 -0.576 RESID 35 (Q): CB 28.608 28.608 28.670 -0.062 RESID 35 (Q): H 8.118 8.118 7.907 0.211 RESID 36 (H): N 118.674 118.674 120.097 -1.423 RESID 36 (H): HA 4.280 4.280 4.212 0.068 RESID 36 (H): C 177.431 177.431 177.751 -0.320 RESID 36 (H): CA 59.949 59.949 60.167 -0.218 RESID 36 (H): CB 28.673 28.673 29.904 -1.231 RESID 36 (H): H 8.036 8.036 7.679 0.357 RESID 37 (Q): N 118.973 118.973 117.306 1.667 RESID 37 (Q): HA 4.068 4.068 3.980 0.088 RESID 37 (Q): C 177.499 177.499 178.818 -1.319 RESID 37 (Q): CA 59.987 59.987 59.069 0.918 RESID 37 (Q): CB 30.456 30.456 28.180 2.276 RESID 37 (Q): H 9.230 9.230 8.771 0.459 RESID 38 (E): N 117.628 117.628 119.301 -1.673 RESID 38 (E): HA 4.065 4.065 4.061 0.004 RESID 38 (E): C 178.495 178.495 178.977 -0.482 RESID 38 (E): CA 59.380 59.380 59.465 -0.085 RESID 38 (E): CB 29.625 29.625 29.410 0.215 RESID 38 (E): H 7.964 7.964 8.131 -0.167 RESID 39 (K): N 117.698 117.698 120.140 -2.442 RESID 39 (K): HA 4.269 4.269 4.187 0.082 RESID 39 (K): C 176.738 176.738 178.795 -2.057 RESID 39 (K): CA 57.514 57.514 58.932 -1.419 RESID 39 (K): CB 32.832 32.832 32.386 0.446 RESID 39 (K): H 7.020 7.020 7.743 -0.723 RESID 40 (C): N 124.171 124.171 119.203 4.968 RESID 40 (C): HA 3.765 3.765 4.098 -0.333 RESID 40 (C): C 178.133 178.133 176.827 1.306 RESID 40 (C): CA 63.295 63.295 62.516 0.779 RESID 40 (C): CB 29.413 29.413 25.631 3.782 RESID 40 (C): H 8.126 8.126 8.495 -0.369 RESID 41 (R): N 119.660 119.660 120.120 -0.460 RESID 41 (R): HA 4.107 4.107 3.956 0.151 RESID 41 (R): C 177.886 177.886 177.922 -0.036 RESID 41 (R): CA 58.166 58.166 59.878 -1.712 RESID 41 (R): CB 30.563 30.563 29.966 0.597 RESID 41 (R): H 8.381 8.381 7.867 0.514 RESID 42 (W): N 121.625 121.625 120.993 0.632 RESID 42 (W): HA 4.385 4.385 4.277 0.108 RESID 42 (W): C 178.302 178.302 178.628 -0.326 RESID 42 (W): CA 60.137 60.137 61.353 -1.216 RESID 42 (W): CB 29.325 29.325 29.614 -0.289 RESID 42 (W): H 7.811 7.811 8.164 -0.353 RESID 43 (L): N 122.158 122.158 119.280 2.878 RESID 43 (L): HA 3.923 3.923 3.895 0.028 RESID 43 (L): C 178.529 178.529 179.105 -0.576 RESID 43 (L): CA 56.747 56.747 58.139 -1.392 RESID 43 (L): CB 42.198 42.198 41.635 0.563 RESID 43 (L): H 8.483 8.483 8.528 -0.045 RESID 44 (A): N 121.923 121.923 120.448 1.475 RESID 44 (A): HA 4.121 4.121 3.957 0.164 RESID 44 (A): C 179.065 179.065 178.712 0.353 RESID 44 (A): CA 53.885 53.885 54.653 -0.768 RESID 44 (A): CB 18.771 18.771 18.608 0.163 RESID 44 (A): H 7.846 7.846 8.238 -0.392 RESID 45 (S): N 113.586 113.586 112.295 1.291 RESID 45 (S): HA 4.341 4.341 4.162 0.179 RESID 45 (S): C 175.670 175.670 176.371 -0.701 RESID 45 (S): CA 59.448 59.448 60.744 -1.296 RESID 45 (S): CB 63.658 63.658 63.443 0.215 RESID 45 (S): H 7.996 7.996 8.047 -0.051 RESID 46 (S): N 117.311 117.311 116.002 1.309 RESID 46 (S): HA 4.239 4.239 4.043 0.196 RESID 46 (S): C 175.125 175.125 175.958 -0.833 RESID 46 (S): CA 59.437 59.437 60.101 -0.664 RESID 46 (S): CB 63.378 63.378 62.861 0.517 RESID 46 (S): H 8.082 8.082 7.929 0.153 RESID 47 (K): N 121.877 121.877 123.501 -1.624 RESID 47 (K): HA 4.238 4.238 4.258 -0.020 RESID 47 (K): C 177.311 177.311 176.114 1.197 RESID 47 (K): CA 56.840 56.840 55.814 1.026 RESID 47 (K): CB 32.644 32.644 31.569 1.075 RESID 47 (K): H 7.908 7.908 7.845 0.063 RESID 48 (G): N 108.912 108.912 110.777 -1.865 RESID 48 (G): C 174.353 174.353 173.450 0.903 RESID 48 (G): CA 45.487 45.487 44.814 0.673 RESID 48 (G): H 8.184 8.184 7.991 0.193 RESID 49 (K): N 120.301 120.301 122.360 -2.059 RESID 49 (K): HA 4.302 4.302 4.482 -0.180 RESID 49 (K): C 176.616 176.616 176.264 0.352 RESID 49 (K): CA 56.109 56.109 55.263 0.846 RESID 49 (K): CB 32.962 32.962 33.486 -0.524 RESID 49 (K): H 8.031 8.031 7.772 0.259 RESID 50 (Q): N 121.384 121.384 118.543 2.841 RESID 50 (Q): HA 4.309 4.309 4.067 0.242 RESID 50 (Q): C 176.066 176.066 174.924 1.142 RESID 50 (Q): CA 55.995 55.995 56.040 -0.045 RESID 50 (Q): CB 29.513 29.513 27.274 2.239 RESID 50 (Q): H 8.392 8.392 8.676 -0.284 RESID 51 (V): N 122.558 122.558 114.196 8.362 RESID 51 (V): HA 4.086 4.086 4.032 0.054 RESID 51 (V): C 176.076 176.076 175.767 0.309 RESID 51 (V): CA 62.525 62.525 62.719 -0.194 RESID 51 (V): CB 32.771 32.771 32.109 0.662 RESID 51 (V): H 8.298 8.298 7.700 0.598 RESID 52 (R): N 125.087 125.087 124.269 0.818 RESID 52 (R): HA 4.301 4.301 4.463 -0.162 RESID 52 (R): C 175.496 175.496 174.371 1.125 RESID 52 (R): CA 55.931 55.931 56.023 -0.092 RESID 52 (R): CB 31.021 31.021 31.805 -0.784 RESID 52 (R): H 8.439 8.439 8.354 0.085 RESID 53 (N): N 120.409 120.409 122.061 -1.652 RESID 53 (N): HA 4.660 4.660 5.169 -0.509 RESID 53 (N): C 174.667 174.667 173.395 1.272 RESID 53 (N): CA 53.181 53.181 52.415 0.766 RESID 53 (N): CB 39.165 39.165 39.952 -0.787 RESID 53 (N): H 8.417 8.417 8.268 0.149 RESID 54 (F): N 120.884 120.884 120.226 0.658 RESID 54 (F): HA 4.672 4.672 5.064 -0.392 RESID 54 (F): C 174.918 174.918 175.766 -0.848 RESID 54 (F): CA 57.795 57.795 57.392 0.404 RESID 54 (F): CB 39.661 39.661 41.074 -1.413 RESID 54 (F): H 8.277 8.277 8.769 -0.492 N HA C CA CB H RESID 3 (E): 1.619 0.268 1.220 0.703 -0.281 0.940 RESID 4 (F): 3.931 -0.075 0.046 0.775 -1.272 0.081 RESID 5 (T): 1.956 0.343 0.373 -1.612 2.604 -0.829 RESID 6 (S): 3.933 -0.054 -0.090 0.188 -0.171 -0.061 RESID 7 (S): 0.458 -0.205 ----- 0.498 -0.368 0.568 RESID 8 (P): ----- -0.125 1.318 0.376 -0.028 ----- RESID 9 (R): -1.209 -0.245 1.259 0.815 -1.070 -0.047 RESID 10 (G): 0.660 ----- 0.442 0.634 ----- 0.014 RESID 11 (D): -0.105 -0.266 1.458 0.639 -1.202 -0.046 RESID 12 (K): -1.238 -0.353 2.006 0.872 -1.546 -0.117 RESID 13 (A): 0.853 -0.530 1.607 1.141 -0.651 0.006 RESID 14 (A): 0.399 -0.474 1.412 1.559 -0.422 -0.066 RESID 15 (Y): -2.075 -0.005 0.261 0.496 1.063 -0.345 RESID 16 (D): 1.292 0.197 -0.684 -0.499 0.628 0.176 RESID 17 (I): 0.290 0.085 -1.298 -0.906 -0.488 0.350 RESID 18 (L): 5.331 0.485 0.515 -1.867 1.630 0.903 RESID 19 (R): 1.387 -0.172 -0.574 -0.286 0.887 0.036 RESID 20 (R): -1.123 -0.462 2.017 1.090 -0.777 0.065 RESID 21 (C): 3.805 -0.326 2.710 1.882 2.717 0.376 RESID 22 (S): 5.761 -0.114 -1.167 0.162 0.025 0.222 RESID 23 (Q): 7.908 -0.044 0.315 1.056 -0.920 1.290 RESID 24 (C): 0.369 -0.024 1.055 -0.145 1.711 0.544 RESID 25 (G): 2.688 ----- -0.525 0.260 ----- -0.649 RESID 26 (I): 1.957 -0.016 -0.495 1.801 -0.760 0.623 RESID 27 (L): -2.302 -0.766 0.699 0.589 -0.359 -0.135 RESID 28 (L): 1.875 -0.084 ----- 0.389 2.115 0.147 RESID 29 (P): ----- 0.302 0.704 -2.990 0.707 ----- RESID 30 (L): 10.069 -0.648 ----- 2.282 -0.298 1.297 RESID 31 (P): ----- -0.123 -0.912 0.380 0.271 ----- RESID 32 (I): -8.261 0.580 -0.597 -2.385 1.558 -0.481 RESID 33 (L): 3.749 -0.007 1.131 0.492 0.178 -0.113 RESID 34 (N): 0.175 0.122 0.137 0.567 -0.182 0.850 RESID 35 (Q): -1.681 0.199 0.574 -0.576 -0.062 0.211 RESID 36 (H): -1.423 0.068 -0.320 -0.218 -1.231 0.357 RESID 37 (Q): 1.667 0.088 -1.319 0.918 2.276 0.459 RESID 38 (E): -1.673 0.004 -0.482 -0.085 0.215 -0.167 RESID 39 (K): -2.442 0.082 -2.057 -1.419 0.446 -0.723 RESID 40 (C): 4.968 -0.333 1.306 0.779 3.782 -0.369 RESID 41 (R): -0.460 0.151 -0.036 -1.712 0.597 0.514 RESID 42 (W): 0.632 0.108 -0.326 -1.216 -0.289 -0.353 RESID 43 (L): 2.878 0.028 -0.576 -1.392 0.563 -0.045 RESID 44 (A): 1.475 0.164 0.353 -0.768 0.163 -0.392 RESID 45 (S): 1.291 0.179 -0.701 -1.296 0.215 -0.051 RESID 46 (S): 1.309 0.196 -0.833 -0.664 0.517 0.153 RESID 47 (K): -1.624 -0.020 1.197 1.026 1.075 0.063 RESID 48 (G): -1.865 ----- 0.903 0.673 ----- 0.193 RESID 49 (K): -2.059 -0.180 0.352 0.846 -0.524 0.259 RESID 50 (Q): 2.841 0.242 1.142 -0.045 2.239 -0.284 RESID 51 (V): 8.362 0.054 0.309 -0.194 0.662 0.598 RESID 52 (R): 0.818 -0.162 1.125 -0.092 -0.784 0.085 RESID 53 (N): -1.652 -0.509 1.272 0.766 -0.787 0.149 RESID 54 (F): 0.658 -0.392 -0.848 0.404 -1.413 -0.492 DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 49 Average Difference: -1.146 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 56 Average Difference: 0.037 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 50 Average Difference: -0.309 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 53 Average Difference: -0.098 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 50 Average Difference: -0.258 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 49 Average Difference: -0.118 +/- 0.467 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.744 -0.270 RESID 2 (S): C 174.533 174.533 172.649 1.884 RESID 2 (S): CA 58.351 58.351 57.784 0.567 RESID 2 (S): CB 63.851 63.851 66.205 -2.354 RESID 3 (E): N 123.130 123.130 121.741 1.389 RESID 3 (E): HA 4.236 4.236 4.533 -0.297 RESID 3 (E): C 176.326 176.326 175.422 0.904 RESID 3 (E): CA 57.082 57.082 56.709 0.373 RESID 3 (E): CB 29.955 29.955 30.280 -0.325 RESID 3 (E): H 8.805 8.805 8.848 -0.043 RESID 4 (F): N 120.886 120.886 121.018 -0.132 RESID 4 (F): HA 4.709 4.709 4.742 -0.033 RESID 4 (F): C 176.013 176.013 175.669 0.344 RESID 4 (F): CA 57.875 57.875 56.927 0.948 RESID 4 (F): CB 39.610 39.610 39.311 0.299 RESID 4 (F): H 8.367 8.367 8.051 0.316 RESID 5 (T): N 116.070 116.070 118.609 -2.539 RESID 5 (T): HA 4.345 4.345 4.113 0.232 RESID 5 (T): C 174.189 174.189 174.318 -0.129 RESID 5 (T): CA 61.653 61.653 63.595 -1.942 RESID 5 (T): CB 69.973 69.973 69.348 0.625 RESID 5 (T): H 8.079 8.079 7.974 0.105 RESID 6 (S): N 118.234 118.234 121.073 -2.839 RESID 6 (S): HA 4.472 4.472 4.866 -0.394 RESID 6 (S): C 174.205 174.205 172.868 1.337 RESID 6 (S): CA 58.312 58.312 57.491 0.821 RESID 6 (S): CB 63.812 63.812 65.565 -1.753 RESID 6 (S): H 8.307 8.307 8.662 -0.355 RESID 7 (S): N 118.827 118.827 118.445 0.382 RESID 7 (S): HA 4.768 4.768 4.845 -0.077 RESID 7 (S): CA 56.540 56.540 57.044 -0.504 RESID 7 (S): CB 63.496 63.496 63.875 -0.379 RESID 7 (S): H 8.351 8.351 8.345 0.006 RESID 8 (P): HA 4.410 4.410 4.671 -0.261 RESID 8 (P): C 177.219 177.219 176.712 0.507 RESID 8 (P): CA 63.515 63.515 62.634 0.881 RESID 8 (P): CB 32.121 32.121 32.500 -0.379 RESID 9 (R): N 120.954 120.954 119.603 1.351 RESID 9 (R): HA 4.312 4.312 4.096 0.216 RESID 9 (R): C 177.116 177.116 176.536 0.580 RESID 9 (R): CA 56.315 56.315 56.723 -0.408 RESID 9 (R): CB 30.997 30.997 29.931 1.066 RESID 9 (R): H 8.474 8.474 8.407 0.067 RESID 10 (G): N 109.733 109.733 109.008 0.725 RESID 10 (G): C 174.092 174.092 173.657 0.435 RESID 10 (G): CA 45.488 45.488 44.955 0.533 RESID 10 (G): H 8.390 8.390 8.101 0.289 RESID 11 (D): N 120.653 120.653 119.555 1.098 RESID 11 (D): HA 4.598 4.598 4.446 0.152 RESID 11 (D): C 176.751 176.751 176.249 0.502 RESID 11 (D): CA 54.505 54.505 54.974 -0.468 RESID 11 (D): CB 41.212 41.212 41.028 0.184 RESID 11 (D): H 8.327 8.327 8.080 0.247 RESID 12 (K): N 121.545 121.545 123.850 -2.305 RESID 12 (K): HA 4.245 4.245 4.532 -0.287 RESID 12 (K): C 177.091 177.091 175.711 1.380 RESID 12 (K): CA 57.093 57.093 55.802 1.291 RESID 12 (K): CB 32.742 32.742 33.560 -0.818 RESID 12 (K): H 8.297 8.297 8.160 0.137 RESID 13 (A): N 124.017 124.017 124.994 -0.977 RESID 13 (A): HA 4.235 4.235 4.346 -0.111 RESID 13 (A): C 178.328 178.328 176.123 2.205 RESID 13 (A): CA 53.169 53.169 52.838 0.331 RESID 13 (A): CB 19.004 19.004 19.048 -0.044 RESID 13 (A): H 8.300 8.300 8.443 -0.143 RESID 14 (A): N 122.114 122.114 120.711 1.403 RESID 14 (A): HA 4.208 4.208 4.454 -0.246 RESID 14 (A): C 178.028 178.028 176.082 1.946 RESID 14 (A): CA 53.302 53.302 51.859 1.443 RESID 14 (A): CB 18.988 18.988 20.796 -1.808 RESID 14 (A): H 8.088 8.088 7.569 0.519 RESID 15 (Y): N 116.555 116.555 118.142 -1.587 RESID 15 (Y): HA 4.296 4.296 4.701 -0.405 RESID 15 (Y): C 175.552 175.552 175.675 -0.123 RESID 15 (Y): CA 58.998 58.998 58.054 0.944 RESID 15 (Y): CB 38.475 38.475 38.851 -0.376 RESID 15 (Y): H 7.894 7.894 7.905 -0.011 RESID 16 (D): N 118.857 118.857 121.962 -3.105 RESID 16 (D): HA 4.613 4.613 4.537 0.076 RESID 16 (D): C 175.901 175.901 177.723 -1.822 RESID 16 (D): CA 54.563 54.563 55.995 -1.432 RESID 16 (D): CB 41.204 41.204 40.441 0.763 RESID 16 (D): H 8.061 8.061 8.079 -0.018 RESID 17 (I): N 120.990 120.990 119.889 1.101 RESID 17 (I): HA 4.103 4.103 4.050 0.053 RESID 17 (I): C 174.638 174.638 175.426 -0.788 RESID 17 (I): CA 61.095 61.095 61.739 -0.644 RESID 17 (I): CB 38.344 38.344 37.910 0.434 RESID 17 (I): H 7.735 7.735 7.692 0.043 RESID 18 (L): N 125.553 125.553 120.847 4.706 RESID 18 (L): HA 4.790 4.790 4.357 0.433 RESID 18 (L): C 177.166 177.166 176.272 0.894 RESID 18 (L): CA 53.797 53.797 55.129 -1.332 RESID 18 (L): CB 43.694 43.694 42.390 1.304 RESID 18 (L): H 8.259 8.259 7.564 0.695 RESID 19 (R): N 123.113 123.113 120.630 2.483 RESID 19 (R): HA 4.539 4.539 4.700 -0.161 RESID 19 (R): C 173.848 173.848 174.610 -0.762 RESID 19 (R): CA 53.838 53.838 53.893 -0.055 RESID 19 (R): CB 34.883 34.883 34.478 0.405 RESID 19 (R): H 8.981 8.981 8.743 0.238 RESID 20 (R): N 121.118 121.118 122.656 -1.538 RESID 20 (R): HA 4.905 4.905 5.327 -0.422 RESID 20 (R): C 177.030 177.030 175.267 1.763 RESID 20 (R): CA 55.207 55.207 53.855 1.352 RESID 20 (R): CB 31.916 31.916 31.532 0.385 RESID 20 (R): H 8.369 8.369 8.401 -0.032 RESID 21 (C): N 126.392 126.392 122.277 4.115 RESID 21 (C): HA 4.463 4.463 4.762 -0.299 RESID 21 (C): C 178.405 178.405 175.881 2.524 RESID 21 (C): CA 59.826 59.826 57.835 1.991 RESID 21 (C): CB 30.912 30.912 27.852 3.060 RESID 21 (C): H 8.789 8.789 8.214 0.575 RESID 22 (S): N 128.050 128.050 122.126 5.924 RESID 22 (S): HA 4.152 4.152 4.235 -0.083 RESID 22 (S): C 173.983 173.983 175.254 -1.271 RESID 22 (S): CA 60.893 60.893 60.689 0.204 RESID 22 (S): CB 63.170 63.170 62.949 0.221 RESID 22 (S): H 9.346 9.346 9.162 0.184 RESID 23 (Q): N 125.648 125.648 117.359 8.289 RESID 23 (Q): HA 4.400 4.400 4.465 -0.065 RESID 23 (Q): C 176.486 176.486 175.693 0.793 RESID 23 (Q): CA 57.309 57.309 56.153 1.156 RESID 23 (Q): CB 29.870 29.870 30.701 -0.831 RESID 23 (Q): H 9.560 9.560 8.064 1.496 RESID 24 (C): N 117.093 117.093 115.599 1.494 RESID 24 (C): HA 4.895 4.895 4.677 0.218 RESID 24 (C): C 177.193 177.193 175.654 1.539 RESID 24 (C): CA 58.965 58.965 58.037 0.928 RESID 24 (C): CB 32.723 32.723 30.944 1.779 RESID 24 (C): H 8.514 8.514 7.650 0.864 RESID 25 (G): N 112.635 112.635 109.857 2.778 RESID 25 (G): C 173.584 173.584 173.903 -0.319 RESID 25 (G): CA 46.280 46.280 45.798 0.482 RESID 25 (G): H 7.795 7.795 8.492 -0.697 RESID 26 (I): N 121.921 121.921 119.641 2.280 RESID 26 (I): HA 4.095 4.095 4.069 0.026 RESID 26 (I): C 173.868 173.868 174.411 -0.543 RESID 26 (I): CA 62.686 62.686 60.808 1.878 RESID 26 (I): CB 38.435 38.435 39.294 -0.859 RESID 26 (I): H 8.111 8.111 7.498 0.613 RESID 27 (L): N 124.429 124.429 126.527 -2.098 RESID 27 (L): HA 4.459 4.459 5.133 -0.674 RESID 27 (L): C 176.643 176.643 175.889 0.754 RESID 27 (L): CA 54.371 54.371 53.788 0.584 RESID 27 (L): CB 43.517 43.517 43.838 -0.321 RESID 27 (L): H 7.961 7.961 8.085 -0.124 RESID 28 (L): N 125.778 125.778 124.156 1.622 RESID 28 (L): HA 4.924 4.924 4.983 -0.059 RESID 28 (L): CA 51.921 51.921 51.273 0.648 RESID 28 (L): CB 46.326 46.326 43.198 3.128 RESID 28 (L): H 8.847 8.847 8.895 -0.048 RESID 29 (P): HA 4.714 4.714 4.399 0.315 RESID 29 (P): C 178.244 178.244 177.635 0.609 RESID 29 (P): CA 62.424 62.424 65.587 -3.163 RESID 29 (P): CB 33.239 33.239 32.527 0.712 RESID 30 (L): N 124.813 124.813 114.325 10.488 RESID 30 (L): HA 4.078 4.078 4.629 -0.551 RESID 30 (L): CA 59.748 59.748 56.812 2.936 RESID 30 (L): CB 39.913 39.913 40.465 -0.552 RESID 30 (L): H 8.889 8.889 7.717 1.172 RESID 31 (P): HA 4.354 4.354 4.422 -0.068 RESID 31 (P): C 178.305 178.305 178.605 -0.300 RESID 31 (P): CA 65.870 65.870 65.453 0.417 RESID 31 (P): CB 31.742 31.742 31.465 0.277 RESID 32 (I): N 110.885 110.885 118.224 -7.339 RESID 32 (I): HA 4.504 4.504 3.930 0.574 RESID 32 (I): C 177.366 177.366 178.131 -0.765 RESID 32 (I): CA 60.981 60.981 63.295 -2.314 RESID 32 (I): CB 38.468 38.468 37.429 1.039 RESID 32 (I): H 7.289 7.289 7.733 -0.444 RESID 33 (L): N 124.452 124.452 121.329 3.123 RESID 33 (L): HA 3.999 3.999 3.987 0.012 RESID 33 (L): C 178.588 178.588 177.386 1.202 RESID 33 (L): CA 58.528 58.528 58.177 0.351 RESID 33 (L): CB 41.641 41.641 41.495 0.146 RESID 33 (L): H 8.132 8.132 8.184 -0.052 RESID 34 (N): N 117.092 117.092 115.864 1.228 RESID 34 (N): HA 4.438 4.438 4.274 0.164 RESID 34 (N): C 177.791 177.791 177.360 0.431 RESID 34 (N): CA 57.101 57.101 56.779 0.322 RESID 34 (N): CB 37.642 37.642 38.127 -0.485 RESID 34 (N): H 8.708 8.708 8.034 0.674 RESID 35 (Q): N 118.707 118.707 119.796 -1.089 RESID 35 (Q): HA 4.190 4.190 4.008 0.182 RESID 35 (Q): C 178.483 178.483 178.168 0.315 RESID 35 (Q): CA 58.552 58.552 59.021 -0.469 RESID 35 (Q): CB 28.608 28.608 28.743 -0.135 RESID 35 (Q): H 8.118 8.118 7.781 0.337 RESID 36 (H): N 118.674 118.674 119.572 -0.898 RESID 36 (H): HA 4.280 4.280 4.205 0.075 RESID 36 (H): C 177.431 177.431 177.418 0.013 RESID 36 (H): CA 59.949 59.949 60.018 -0.069 RESID 36 (H): CB 28.673 28.673 29.980 -1.307 RESID 36 (H): H 8.036 8.036 7.704 0.332 RESID 37 (Q): N 118.973 118.973 119.181 -0.208 RESID 37 (Q): HA 4.068 4.068 4.004 0.064 RESID 37 (Q): C 177.499 177.499 178.135 -0.636 RESID 37 (Q): CA 59.987 59.987 59.081 0.906 RESID 37 (Q): CB 30.456 30.456 28.456 2.000 RESID 37 (Q): H 9.230 9.230 8.694 0.536 RESID 38 (E): N 117.628 117.628 119.280 -1.652 RESID 38 (E): HA 4.065 4.065 4.056 0.009 RESID 38 (E): C 178.495 178.495 179.086 -0.591 RESID 38 (E): CA 59.380 59.380 59.309 0.072 RESID 38 (E): CB 29.625 29.625 28.957 0.668 RESID 38 (E): H 7.964 7.964 8.051 -0.087 RESID 39 (K): N 117.698 117.698 120.355 -2.657 RESID 39 (K): HA 4.269 4.269 4.127 0.142 RESID 39 (K): C 176.738 176.738 178.544 -1.806 RESID 39 (K): CA 57.514 57.514 58.861 -1.347 RESID 39 (K): CB 32.832 32.832 32.506 0.326 RESID 39 (K): H 7.020 7.020 7.628 -0.608 RESID 40 (C): N 124.171 124.171 119.734 4.437 RESID 40 (C): HA 3.765 3.765 4.061 -0.296 RESID 40 (C): C 178.133 178.133 176.898 1.235 RESID 40 (C): CA 63.295 63.295 62.463 0.832 RESID 40 (C): CB 29.413 29.413 25.563 3.850 RESID 40 (C): H 8.126 8.126 8.564 -0.438 RESID 41 (R): N 119.660 119.660 120.483 -0.823 RESID 41 (R): HA 4.107 4.107 4.026 0.081 RESID 41 (R): C 177.886 177.886 178.104 -0.218 RESID 41 (R): CA 58.166 58.166 59.593 -1.427 RESID 41 (R): CB 30.563 30.563 29.558 1.005 RESID 41 (R): H 8.381 8.381 8.015 0.366 RESID 42 (W): N 121.625 121.625 122.162 -0.537 RESID 42 (W): HA 4.385 4.385 4.354 0.031 RESID 42 (W): C 178.302 178.302 178.397 -0.095 RESID 42 (W): CA 60.137 60.137 61.670 -1.533 RESID 42 (W): CB 29.325 29.325 29.400 -0.075 RESID 42 (W): H 7.811 7.811 8.456 -0.645 RESID 43 (L): N 122.158 122.158 120.222 1.936 RESID 43 (L): HA 3.923 3.923 3.892 0.031 RESID 43 (L): C 178.529 178.529 179.043 -0.514 RESID 43 (L): CA 56.747 56.747 57.736 -0.989 RESID 43 (L): CB 42.198 42.198 41.122 1.076 RESID 43 (L): H 8.483 8.483 8.570 -0.087 RESID 44 (A): N 121.923 121.923 121.051 0.872 RESID 44 (A): HA 4.121 4.121 3.891 0.230 RESID 44 (A): C 179.065 179.065 179.659 -0.594 RESID 44 (A): CA 53.885 53.885 55.015 -1.130 RESID 44 (A): CB 18.771 18.771 18.222 0.549 RESID 44 (A): H 7.846 7.846 8.420 -0.574 RESID 45 (S): N 113.586 113.586 114.381 -0.795 RESID 45 (S): HA 4.341 4.341 4.162 0.179 RESID 45 (S): C 175.670 175.670 176.693 -1.023 RESID 45 (S): CA 59.448 59.448 60.998 -1.550 RESID 45 (S): CB 63.658 63.658 63.141 0.517 RESID 45 (S): H 7.996 7.996 8.233 -0.237 RESID 46 (S): N 117.311 117.311 115.550 1.761 RESID 46 (S): HA 4.239 4.239 4.116 0.123 RESID 46 (S): C 175.125 175.125 173.947 1.178 RESID 46 (S): CA 59.437 59.437 59.572 -0.135 RESID 46 (S): CB 63.378 63.378 63.169 0.209 RESID 46 (S): H 8.082 8.082 7.726 0.356 RESID 47 (K): N 121.877 121.877 119.292 2.585 RESID 47 (K): HA 4.238 4.238 3.973 0.265 RESID 47 (K): C 177.311 177.311 177.193 0.118 RESID 47 (K): CA 56.840 56.840 56.876 -0.036 RESID 47 (K): CB 32.644 32.644 30.728 1.916 RESID 47 (K): H 7.908 7.908 7.433 0.475 RESID 48 (G): N 108.912 108.912 104.293 4.619 RESID 48 (G): C 174.353 174.353 174.096 0.257 RESID 48 (G): CA 45.487 45.487 45.663 -0.176 RESID 48 (G): H 8.184 8.184 8.163 0.021 RESID 49 (K): N 120.301 120.301 118.543 1.758 RESID 49 (K): HA 4.302 4.302 4.577 -0.275 RESID 49 (K): C 176.616 176.616 174.915 1.701 RESID 49 (K): CA 56.109 56.109 54.989 1.121 RESID 49 (K): CB 32.962 32.962 34.749 -1.787 RESID 49 (K): H 8.031 8.031 7.482 0.549 RESID 50 (Q): N 121.384 121.384 122.546 -1.162 RESID 50 (Q): HA 4.309 4.309 4.669 -0.360 RESID 50 (Q): C 176.066 176.066 175.651 0.415 RESID 50 (Q): CA 55.995 55.995 55.593 0.402 RESID 50 (Q): CB 29.513 29.513 28.670 0.843 RESID 50 (Q): H 8.392 8.392 8.517 -0.125 RESID 51 (V): N 122.558 122.558 116.166 6.392 RESID 51 (V): HA 4.086 4.086 3.916 0.170 RESID 51 (V): C 176.076 176.076 174.738 1.338 RESID 51 (V): CA 62.525 62.525 63.707 -1.182 RESID 51 (V): CB 32.771 32.771 31.641 1.130 RESID 51 (V): H 8.298 8.298 7.991 0.307 RESID 52 (R): N 125.087 125.087 118.735 6.352 RESID 52 (R): HA 4.301 4.301 4.603 -0.302 RESID 52 (R): C 175.496 175.496 174.472 1.024 RESID 52 (R): CA 55.931 55.931 54.840 1.091 RESID 52 (R): CB 31.021 31.021 32.028 -1.007 RESID 52 (R): H 8.439 8.439 7.492 0.947 RESID 53 (N): N 120.409 120.409 118.398 2.011 RESID 53 (N): HA 4.660 4.660 5.025 -0.365 RESID 53 (N): C 174.667 174.667 174.058 0.609 RESID 53 (N): CA 53.181 53.181 53.025 0.156 RESID 53 (N): CB 39.165 39.165 41.496 -2.331 RESID 53 (N): H 8.417 8.417 8.473 -0.056 RESID 54 (F): N 120.884 120.884 120.682 0.202 RESID 54 (F): HA 4.672 4.672 5.195 -0.523 RESID 54 (F): C 174.918 174.918 174.456 0.462 RESID 54 (F): CA 57.795 57.795 57.169 0.626 RESID 54 (F): CB 39.661 39.661 39.722 -0.061 RESID 54 (F): H 8.277 8.277 8.405 -0.128 N HA C CA CB H RESID 3 (E): 1.389 -0.297 0.904 0.373 -0.325 -0.043 RESID 4 (F): -0.132 -0.033 0.344 0.948 0.299 0.316 RESID 5 (T): -2.539 0.232 -0.129 -1.942 0.625 0.105 RESID 6 (S): -2.839 -0.394 1.337 0.821 -1.753 -0.355 RESID 7 (S): 0.382 -0.077 ----- -0.504 -0.379 0.006 RESID 8 (P): ----- -0.261 0.507 0.881 -0.379 ----- RESID 9 (R): 1.351 0.216 0.580 -0.408 1.066 0.067 RESID 10 (G): 0.725 ----- 0.435 0.533 ----- 0.289 RESID 11 (D): 1.098 0.152 0.502 -0.468 0.184 0.247 RESID 12 (K): -2.305 -0.287 1.380 1.291 -0.818 0.137 RESID 13 (A): -0.977 -0.111 2.205 0.331 -0.044 -0.143 RESID 14 (A): 1.403 -0.246 1.946 1.443 -1.808 0.519 RESID 15 (Y): -1.587 -0.405 -0.123 0.944 -0.376 -0.011 RESID 16 (D): -3.105 0.076 -1.822 -1.432 0.763 -0.018 RESID 17 (I): 1.101 0.053 -0.788 -0.644 0.434 0.043 RESID 18 (L): 4.706 0.433 0.894 -1.332 1.304 0.695 RESID 19 (R): 2.483 -0.161 -0.762 -0.055 0.405 0.238 RESID 20 (R): -1.538 -0.422 1.763 1.352 0.385 -0.032 RESID 21 (C): 4.115 -0.299 2.524 1.991 3.060 0.575 RESID 22 (S): 5.924 -0.083 -1.271 0.204 0.221 0.184 RESID 23 (Q): 8.289 -0.065 0.793 1.156 -0.831 1.496 RESID 24 (C): 1.494 0.218 1.539 0.928 1.779 0.864 RESID 25 (G): 2.778 ----- -0.319 0.482 ----- -0.697 RESID 26 (I): 2.280 0.026 -0.543 1.878 -0.859 0.613 RESID 27 (L): -2.098 -0.674 0.754 0.584 -0.321 -0.124 RESID 28 (L): 1.622 -0.059 ----- 0.648 3.128 -0.048 RESID 29 (P): ----- 0.315 0.609 -3.163 0.712 ----- RESID 30 (L): 10.488 -0.551 ----- 2.936 -0.552 1.172 RESID 31 (P): ----- -0.068 -0.300 0.417 0.277 ----- RESID 32 (I): -7.339 0.574 -0.765 -2.314 1.039 -0.444 RESID 33 (L): 3.123 0.012 1.202 0.351 0.146 -0.052 RESID 34 (N): 1.228 0.164 0.431 0.322 -0.485 0.674 RESID 35 (Q): -1.089 0.182 0.315 -0.469 -0.135 0.337 RESID 36 (H): -0.898 0.075 0.013 -0.069 -1.307 0.332 RESID 37 (Q): -0.208 0.064 -0.636 0.906 2.000 0.536 RESID 38 (E): -1.652 0.009 -0.591 0.072 0.668 -0.087 RESID 39 (K): -2.657 0.142 -1.806 -1.347 0.326 -0.608 RESID 40 (C): 4.437 -0.296 1.235 0.832 3.850 -0.438 RESID 41 (R): -0.823 0.081 -0.218 -1.427 1.005 0.366 RESID 42 (W): -0.537 0.031 -0.095 -1.533 -0.075 -0.645 RESID 43 (L): 1.936 0.031 -0.514 -0.989 1.076 -0.087 RESID 44 (A): 0.872 0.230 -0.594 -1.130 0.549 -0.574 RESID 45 (S): -0.795 0.179 -1.023 -1.550 0.517 -0.237 RESID 46 (S): 1.761 0.123 1.178 -0.135 0.209 0.356 RESID 47 (K): 2.585 0.265 0.118 -0.036 1.916 0.475 RESID 48 (G): 4.619 ----- 0.257 -0.176 ----- 0.021 RESID 49 (K): 1.758 -0.275 1.701 1.121 -1.787 0.549 RESID 50 (Q): -1.162 -0.360 0.415 0.402 0.843 -0.125 RESID 51 (V): 6.392 0.170 1.338 -1.182 1.130 0.307 RESID 52 (R): 6.352 -0.302 1.024 1.091 -1.007 0.947 RESID 53 (N): 2.011 -0.365 0.609 0.156 -2.331 -0.056 RESID 54 (F): 0.202 -0.523 0.462 0.626 -0.061 -0.128 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 49 Average Difference: -1.115 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 56 Average Difference: 0.021 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 50 Average Difference: -0.378 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 53 Average Difference: -0.081 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 50 Average Difference: -0.239 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 49 Average Difference: -0.153 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.332 0.142 RESID 2 (S): C 174.533 174.533 174.032 0.501 RESID 2 (S): CA 58.351 58.351 58.980 -0.629 RESID 2 (S): CB 63.851 63.851 63.557 0.294 RESID 3 (E): N 123.130 123.130 120.652 2.478 RESID 3 (E): HA 4.236 4.236 4.319 -0.083 RESID 3 (E): C 176.326 176.326 175.426 0.900 RESID 3 (E): CA 57.082 57.082 56.625 0.457 RESID 3 (E): CB 29.955 29.955 30.078 -0.123 RESID 3 (E): H 8.805 8.805 7.941 0.864 RESID 4 (F): N 120.886 120.886 122.984 -2.098 RESID 4 (F): HA 4.709 4.709 4.845 -0.136 RESID 4 (F): C 176.013 176.013 175.241 0.772 RESID 4 (F): CA 57.875 57.875 57.904 -0.029 RESID 4 (F): CB 39.610 39.610 41.531 -1.921 RESID 4 (F): H 8.367 8.367 8.730 -0.363 RESID 5 (T): N 116.070 116.070 117.826 -1.756 RESID 5 (T): HA 4.345 4.345 4.680 -0.335 RESID 5 (T): C 174.189 174.189 173.324 0.865 RESID 5 (T): CA 61.653 61.653 61.225 0.428 RESID 5 (T): CB 69.973 69.973 70.829 -0.856 RESID 5 (T): H 8.079 8.079 8.168 -0.089 RESID 6 (S): N 118.234 118.234 119.600 -1.366 RESID 6 (S): HA 4.472 4.472 4.562 -0.090 RESID 6 (S): C 174.205 174.205 174.935 -0.730 RESID 6 (S): CA 58.312 58.312 57.992 0.320 RESID 6 (S): CB 63.812 63.812 63.617 0.195 RESID 6 (S): H 8.307 8.307 8.228 0.079 RESID 7 (S): N 118.827 118.827 120.128 -1.301 RESID 7 (S): HA 4.768 4.768 4.608 0.160 RESID 7 (S): CA 56.540 56.540 57.059 -0.519 RESID 7 (S): CB 63.496 63.496 63.575 -0.080 RESID 7 (S): H 8.351 8.351 8.416 -0.065 RESID 8 (P): HA 4.410 4.410 4.526 -0.116 RESID 8 (P): C 177.219 177.219 175.689 1.530 RESID 8 (P): CA 63.515 63.515 63.224 0.291 RESID 8 (P): CB 32.121 32.121 32.296 -0.175 RESID 9 (R): N 120.954 120.954 120.556 0.398 RESID 9 (R): HA 4.312 4.312 4.945 -0.633 RESID 9 (R): C 177.116 177.116 175.296 1.820 RESID 9 (R): CA 56.315 56.315 55.289 1.026 RESID 9 (R): CB 30.997 30.997 33.161 -2.164 RESID 9 (R): H 8.474 8.474 8.924 -0.450 RESID 10 (G): N 109.733 109.733 110.412 -0.679 RESID 10 (G): C 174.092 174.092 173.025 1.067 RESID 10 (G): CA 45.488 45.488 44.757 0.731 RESID 10 (G): H 8.390 8.390 8.732 -0.342 RESID 11 (D): N 120.653 120.653 119.912 0.741 RESID 11 (D): HA 4.598 4.598 5.396 -0.798 RESID 11 (D): C 176.751 176.751 175.259 1.492 RESID 11 (D): CA 54.505 54.505 53.432 1.073 RESID 11 (D): CB 41.212 41.212 43.288 -2.076 RESID 11 (D): H 8.327 8.327 8.369 -0.042 RESID 12 (K): N 121.545 121.545 121.668 -0.123 RESID 12 (K): HA 4.245 4.245 5.074 -0.829 RESID 12 (K): C 177.091 177.091 174.542 2.549 RESID 12 (K): CA 57.093 57.093 55.735 1.358 RESID 12 (K): CB 32.742 32.742 34.790 -2.048 RESID 12 (K): H 8.297 8.297 8.387 -0.090 RESID 13 (A): N 124.017 124.017 126.615 -2.598 RESID 13 (A): HA 4.235 4.235 4.501 -0.266 RESID 13 (A): C 178.328 178.328 176.809 1.519 RESID 13 (A): CA 53.169 53.169 52.303 0.866 RESID 13 (A): CB 19.004 19.004 19.893 -0.889 RESID 13 (A): H 8.300 8.300 8.599 -0.299 RESID 14 (A): N 122.114 122.114 123.490 -1.376 RESID 14 (A): HA 4.208 4.208 4.375 -0.167 RESID 14 (A): C 178.028 178.028 177.359 0.669 RESID 14 (A): CA 53.302 53.302 52.401 0.901 RESID 14 (A): CB 18.988 18.988 17.068 1.920 RESID 14 (A): H 8.088 8.088 8.598 -0.510 RESID 15 (Y): N 116.555 116.555 120.959 -4.404 RESID 15 (Y): HA 4.296 4.296 4.277 0.019 RESID 15 (Y): C 175.552 175.552 175.112 0.440 RESID 15 (Y): CA 58.998 58.998 57.529 1.469 RESID 15 (Y): CB 38.475 38.475 36.959 1.516 RESID 15 (Y): H 7.894 7.894 8.102 -0.208 RESID 16 (D): N 118.857 118.857 118.097 0.760 RESID 16 (D): HA 4.613 4.613 4.206 0.407 RESID 16 (D): C 175.901 175.901 176.169 -0.268 RESID 16 (D): CA 54.563 54.563 55.578 -1.015 RESID 16 (D): CB 41.204 41.204 39.855 1.349 RESID 16 (D): H 8.061 8.061 8.033 0.028 RESID 17 (I): N 120.990 120.990 117.821 3.169 RESID 17 (I): HA 4.103 4.103 4.053 0.050 RESID 17 (I): C 174.638 174.638 175.725 -1.087 RESID 17 (I): CA 61.095 61.095 62.497 -1.402 RESID 17 (I): CB 38.344 38.344 38.410 -0.066 RESID 17 (I): H 7.735 7.735 8.257 -0.522 RESID 18 (L): N 125.553 125.553 119.673 5.880 RESID 18 (L): HA 4.790 4.790 4.372 0.418 RESID 18 (L): C 177.166 177.166 176.452 0.714 RESID 18 (L): CA 53.797 53.797 55.259 -1.462 RESID 18 (L): CB 43.694 43.694 42.162 1.532 RESID 18 (L): H 8.259 8.259 7.932 0.327 RESID 19 (R): N 123.113 123.113 121.997 1.116 RESID 19 (R): HA 4.539 4.539 4.665 -0.126 RESID 19 (R): C 173.848 173.848 174.390 -0.542 RESID 19 (R): CA 53.838 53.838 54.090 -0.252 RESID 19 (R): CB 34.883 34.883 34.381 0.502 RESID 19 (R): H 8.981 8.981 8.712 0.269 RESID 20 (R): N 121.118 121.118 123.544 -2.426 RESID 20 (R): HA 4.905 4.905 5.210 -0.305 RESID 20 (R): C 177.030 177.030 175.203 1.827 RESID 20 (R): CA 55.207 55.207 54.372 0.835 RESID 20 (R): CB 31.916 31.916 32.093 -0.177 RESID 20 (R): H 8.369 8.369 8.396 -0.027 RESID 21 (C): N 126.392 126.392 123.403 2.989 RESID 21 (C): HA 4.463 4.463 4.635 -0.172 RESID 21 (C): C 178.405 178.405 175.861 2.544 RESID 21 (C): CA 59.826 59.826 58.957 0.869 RESID 21 (C): CB 30.912 30.912 27.851 3.061 RESID 21 (C): H 8.789 8.789 8.284 0.505 RESID 22 (S): N 128.050 128.050 121.956 6.094 RESID 22 (S): HA 4.152 4.152 4.256 -0.104 RESID 22 (S): C 173.983 173.983 175.016 -1.033 RESID 22 (S): CA 60.893 60.893 60.222 0.671 RESID 22 (S): CB 63.170 63.170 63.068 0.102 RESID 22 (S): H 9.346 9.346 8.984 0.362 RESID 23 (Q): N 125.648 125.648 116.761 8.887 RESID 23 (Q): HA 4.400 4.400 4.571 -0.171 RESID 23 (Q): C 176.486 176.486 176.136 0.350 RESID 23 (Q): CA 57.309 57.309 56.131 1.178 RESID 23 (Q): CB 29.870 29.870 30.802 -0.932 RESID 23 (Q): H 9.560 9.560 7.712 1.848 RESID 24 (C): N 117.093 117.093 117.329 -0.236 RESID 24 (C): HA 4.895 4.895 4.844 0.051 RESID 24 (C): C 177.193 177.193 176.290 0.903 RESID 24 (C): CA 58.965 58.965 58.901 0.064 RESID 24 (C): CB 32.723 32.723 29.443 3.280 RESID 24 (C): H 8.514 8.514 7.837 0.677 RESID 25 (G): N 112.635 112.635 108.841 3.794 RESID 25 (G): C 173.584 173.584 174.765 -1.181 RESID 25 (G): CA 46.280 46.280 45.646 0.634 RESID 25 (G): H 7.795 7.795 8.252 -0.457 RESID 26 (I): N 121.921 121.921 121.790 0.131 RESID 26 (I): HA 4.095 4.095 4.262 -0.167 RESID 26 (I): C 173.868 173.868 174.601 -0.733 RESID 26 (I): CA 62.686 62.686 60.893 1.793 RESID 26 (I): CB 38.435 38.435 38.718 -0.283 RESID 26 (I): H 8.111 8.111 7.579 0.532 RESID 27 (L): N 124.429 124.429 127.960 -3.531 RESID 27 (L): HA 4.459 4.459 5.051 -0.592 RESID 27 (L): C 176.643 176.643 175.825 0.818 RESID 27 (L): CA 54.371 54.371 53.984 0.387 RESID 27 (L): CB 43.517 43.517 43.833 -0.316 RESID 27 (L): H 7.961 7.961 8.234 -0.273 RESID 28 (L): N 125.778 125.778 123.990 1.788 RESID 28 (L): HA 4.924 4.924 5.009 -0.085 RESID 28 (L): CA 51.921 51.921 51.462 0.459 RESID 28 (L): CB 46.326 46.326 44.074 2.252 RESID 28 (L): H 8.847 8.847 8.794 0.053 RESID 29 (P): HA 4.714 4.714 4.381 0.333 RESID 29 (P): C 178.244 178.244 177.811 0.433 RESID 29 (P): CA 62.424 62.424 65.432 -3.008 RESID 29 (P): CB 33.239 33.239 32.572 0.667 RESID 30 (L): N 124.813 124.813 114.448 10.365 RESID 30 (L): HA 4.078 4.078 4.626 -0.548 RESID 30 (L): CA 59.748 59.748 56.606 3.142 RESID 30 (L): CB 39.913 39.913 40.629 -0.716 RESID 30 (L): H 8.889 8.889 7.741 1.148 RESID 31 (P): HA 4.354 4.354 4.460 -0.106 RESID 31 (P): C 178.305 178.305 178.982 -0.677 RESID 31 (P): CA 65.870 65.870 65.252 0.618 RESID 31 (P): CB 31.742 31.742 31.575 0.167 RESID 32 (I): N 110.885 110.885 119.131 -8.246 RESID 32 (I): HA 4.504 4.504 3.859 0.645 RESID 32 (I): C 177.366 177.366 178.043 -0.677 RESID 32 (I): CA 60.981 60.981 63.551 -2.570 RESID 32 (I): CB 38.468 38.468 37.156 1.312 RESID 32 (I): H 7.289 7.289 7.854 -0.565 RESID 33 (L): N 124.452 124.452 120.657 3.795 RESID 33 (L): HA 3.999 3.999 4.004 -0.005 RESID 33 (L): C 178.588 178.588 177.479 1.109 RESID 33 (L): CA 58.528 58.528 57.842 0.686 RESID 33 (L): CB 41.641 41.641 41.508 0.133 RESID 33 (L): H 8.132 8.132 8.224 -0.092 RESID 34 (N): N 117.092 117.092 116.741 0.351 RESID 34 (N): HA 4.438 4.438 4.316 0.122 RESID 34 (N): C 177.791 177.791 177.125 0.666 RESID 34 (N): CA 57.101 57.101 56.914 0.187 RESID 34 (N): CB 37.642 37.642 38.308 -0.666 RESID 34 (N): H 8.708 8.708 7.771 0.937 RESID 35 (Q): N 118.707 118.707 119.366 -0.659 RESID 35 (Q): HA 4.190 4.190 4.019 0.171 RESID 35 (Q): C 178.483 178.483 178.131 0.352 RESID 35 (Q): CA 58.552 58.552 58.981 -0.429 RESID 35 (Q): CB 28.608 28.608 28.685 -0.077 RESID 35 (Q): H 8.118 8.118 7.810 0.308 RESID 36 (H): N 118.674 118.674 119.998 -1.324 RESID 36 (H): HA 4.280 4.280 4.250 0.030 RESID 36 (H): C 177.431 177.431 177.715 -0.284 RESID 36 (H): CA 59.949 59.949 60.080 -0.131 RESID 36 (H): CB 28.673 28.673 29.929 -1.256 RESID 36 (H): H 8.036 8.036 7.598 0.438 RESID 37 (Q): N 118.973 118.973 117.442 1.531 RESID 37 (Q): HA 4.068 4.068 3.968 0.100 RESID 37 (Q): C 177.499 177.499 178.644 -1.145 RESID 37 (Q): CA 59.987 59.987 59.601 0.386 RESID 37 (Q): CB 30.456 30.456 28.707 1.749 RESID 37 (Q): H 9.230 9.230 8.773 0.457 RESID 38 (E): N 117.628 117.628 118.980 -1.352 RESID 38 (E): HA 4.065 4.065 4.076 -0.011 RESID 38 (E): C 178.495 178.495 178.869 -0.374 RESID 38 (E): CA 59.380 59.380 59.047 0.333 RESID 38 (E): CB 29.625 29.625 29.243 0.382 RESID 38 (E): H 7.964 7.964 8.048 -0.084 RESID 39 (K): N 117.698 117.698 120.972 -3.274 RESID 39 (K): HA 4.269 4.269 4.136 0.133 RESID 39 (K): C 176.738 176.738 178.615 -1.877 RESID 39 (K): CA 57.514 57.514 58.672 -1.158 RESID 39 (K): CB 32.832 32.832 32.032 0.800 RESID 39 (K): H 7.020 7.020 7.684 -0.664 RESID 40 (C): N 124.171 124.171 119.265 4.906 RESID 40 (C): HA 3.765 3.765 4.125 -0.360 RESID 40 (C): C 178.133 178.133 176.927 1.206 RESID 40 (C): CA 63.295 63.295 62.826 0.469 RESID 40 (C): CB 29.413 29.413 25.543 3.870 RESID 40 (C): H 8.126 8.126 8.383 -0.257 RESID 41 (R): N 119.660 119.660 120.034 -0.374 RESID 41 (R): HA 4.107 4.107 3.965 0.142 RESID 41 (R): C 177.886 177.886 177.917 -0.031 RESID 41 (R): CA 58.166 58.166 59.804 -1.638 RESID 41 (R): CB 30.563 30.563 30.002 0.561 RESID 41 (R): H 8.381 8.381 7.770 0.611 RESID 42 (W): N 121.625 121.625 121.565 0.060 RESID 42 (W): HA 4.385 4.385 4.305 0.080 RESID 42 (W): C 178.302 178.302 178.603 -0.301 RESID 42 (W): CA 60.137 60.137 61.179 -1.042 RESID 42 (W): CB 29.325 29.325 29.513 -0.188 RESID 42 (W): H 7.811 7.811 8.259 -0.448 RESID 43 (L): N 122.158 122.158 120.290 1.868 RESID 43 (L): HA 3.923 3.923 4.003 -0.080 RESID 43 (L): C 178.529 178.529 179.021 -0.492 RESID 43 (L): CA 56.747 56.747 57.740 -0.993 RESID 43 (L): CB 42.198 42.198 41.166 1.032 RESID 43 (L): H 8.483 8.483 8.524 -0.041 RESID 44 (A): N 121.923 121.923 121.014 0.909 RESID 44 (A): HA 4.121 4.121 3.984 0.137 RESID 44 (A): C 179.065 179.065 179.359 -0.294 RESID 44 (A): CA 53.885 53.885 54.730 -0.845 RESID 44 (A): CB 18.771 18.771 18.423 0.348 RESID 44 (A): H 7.846 7.846 8.192 -0.346 RESID 45 (S): N 113.586 113.586 114.101 -0.515 RESID 45 (S): HA 4.341 4.341 4.239 0.102 RESID 45 (S): C 175.670 175.670 176.433 -0.763 RESID 45 (S): CA 59.448 59.448 60.102 -0.654 RESID 45 (S): CB 63.658 63.658 63.648 0.011 RESID 45 (S): H 7.996 7.996 8.164 -0.168 RESID 46 (S): N 117.311 117.311 116.061 1.250 RESID 46 (S): HA 4.239 4.239 3.990 0.249 RESID 46 (S): C 175.125 175.125 174.823 0.302 RESID 46 (S): CA 59.437 59.437 59.810 -0.373 RESID 46 (S): CB 63.378 63.378 63.040 0.338 RESID 46 (S): H 8.082 8.082 7.754 0.328 RESID 47 (K): N 121.877 121.877 117.661 4.216 RESID 47 (K): HA 4.238 4.238 3.988 0.250 RESID 47 (K): C 177.311 177.311 176.561 0.750 RESID 47 (K): CA 56.840 56.840 56.935 -0.095 RESID 47 (K): CB 32.644 32.644 29.679 2.965 RESID 47 (K): H 7.908 7.908 8.113 -0.205 RESID 48 (G): N 108.912 108.912 108.256 0.656 RESID 48 (G): C 174.353 174.353 174.401 -0.048 RESID 48 (G): CA 45.487 45.487 44.302 1.185 RESID 48 (G): H 8.184 8.184 7.734 0.450 RESID 49 (K): N 120.301 120.301 122.135 -1.834 RESID 49 (K): HA 4.302 4.302 4.301 0.001 RESID 49 (K): C 176.616 176.616 176.153 0.463 RESID 49 (K): CA 56.109 56.109 56.148 -0.039 RESID 49 (K): CB 32.962 32.962 30.504 2.458 RESID 49 (K): H 8.031 8.031 8.509 -0.478 RESID 50 (Q): N 121.384 121.384 123.591 -2.207 RESID 50 (Q): HA 4.309 4.309 4.355 -0.046 RESID 50 (Q): C 176.066 176.066 175.422 0.644 RESID 50 (Q): CA 55.995 55.995 55.728 0.266 RESID 50 (Q): CB 29.513 29.513 29.684 -0.171 RESID 50 (Q): H 8.392 8.392 8.244 0.148 RESID 51 (V): N 122.558 122.558 118.109 4.449 RESID 51 (V): HA 4.086 4.086 4.836 -0.750 RESID 51 (V): C 176.076 176.076 174.398 1.678 RESID 51 (V): CA 62.525 62.525 61.441 1.084 RESID 51 (V): CB 32.771 32.771 34.532 -1.761 RESID 51 (V): H 8.298 8.298 8.655 -0.357 RESID 52 (R): N 125.087 125.087 122.657 2.430 RESID 52 (R): HA 4.301 4.301 4.963 -0.662 RESID 52 (R): C 175.496 175.496 174.698 0.798 RESID 52 (R): CA 55.931 55.931 55.720 0.211 RESID 52 (R): CB 31.021 31.021 31.712 -0.691 RESID 52 (R): H 8.439 8.439 8.718 -0.279 RESID 53 (N): N 120.409 120.409 116.883 3.526 RESID 53 (N): HA 4.660 4.660 4.750 -0.090 RESID 53 (N): C 174.667 174.667 174.288 0.379 RESID 53 (N): CA 53.181 53.181 53.474 -0.292 RESID 53 (N): CB 39.165 39.165 38.908 0.257 RESID 53 (N): H 8.417 8.417 8.811 -0.394 RESID 54 (F): N 120.884 120.884 118.596 2.288 RESID 54 (F): HA 4.672 4.672 4.731 -0.059 RESID 54 (F): C 174.918 174.918 174.065 0.853 RESID 54 (F): CA 57.795 57.795 57.871 -0.076 RESID 54 (F): CB 39.661 39.661 40.324 -0.663 RESID 54 (F): H 8.277 8.277 8.211 0.066 N HA C CA CB H RESID 3 (E): 2.478 -0.083 0.900 0.457 -0.123 0.864 RESID 4 (F): -2.098 -0.136 0.772 -0.029 -1.921 -0.363 RESID 5 (T): -1.756 -0.335 0.865 0.428 -0.856 -0.089 RESID 6 (S): -1.366 -0.090 -0.730 0.320 0.195 0.079 RESID 7 (S): -1.301 0.160 ----- -0.519 -0.080 -0.065 RESID 8 (P): ----- -0.116 1.530 0.291 -0.175 ----- RESID 9 (R): 0.398 -0.633 1.820 1.026 -2.164 -0.450 RESID 10 (G): -0.679 ----- 1.067 0.731 ----- -0.342 RESID 11 (D): 0.741 -0.798 1.492 1.073 -2.076 -0.042 RESID 12 (K): -0.123 -0.829 2.549 1.358 -2.048 -0.090 RESID 13 (A): -2.598 -0.266 1.519 0.866 -0.889 -0.299 RESID 14 (A): -1.376 -0.167 0.669 0.901 1.920 -0.510 RESID 15 (Y): -4.404 0.019 0.440 1.469 1.516 -0.208 RESID 16 (D): 0.760 0.407 -0.268 -1.015 1.349 0.028 RESID 17 (I): 3.169 0.050 -1.087 -1.402 -0.066 -0.522 RESID 18 (L): 5.880 0.418 0.714 -1.462 1.532 0.327 RESID 19 (R): 1.116 -0.126 -0.542 -0.252 0.502 0.269 RESID 20 (R): -2.426 -0.305 1.827 0.835 -0.177 -0.027 RESID 21 (C): 2.989 -0.172 2.544 0.869 3.061 0.505 RESID 22 (S): 6.094 -0.104 -1.033 0.671 0.102 0.362 RESID 23 (Q): 8.887 -0.171 0.350 1.178 -0.932 1.848 RESID 24 (C): -0.236 0.051 0.903 0.064 3.280 0.677 RESID 25 (G): 3.794 ----- -1.181 0.634 ----- -0.457 RESID 26 (I): 0.131 -0.167 -0.733 1.793 -0.283 0.532 RESID 27 (L): -3.531 -0.592 0.818 0.387 -0.316 -0.273 RESID 28 (L): 1.788 -0.085 ----- 0.459 2.252 0.053 RESID 29 (P): ----- 0.333 0.433 -3.008 0.667 ----- RESID 30 (L): 10.365 -0.548 ----- 3.142 -0.716 1.148 RESID 31 (P): ----- -0.106 -0.677 0.618 0.167 ----- RESID 32 (I): -8.246 0.645 -0.677 -2.570 1.312 -0.565 RESID 33 (L): 3.795 -0.005 1.109 0.686 0.133 -0.092 RESID 34 (N): 0.351 0.122 0.666 0.187 -0.666 0.937 RESID 35 (Q): -0.659 0.171 0.352 -0.429 -0.077 0.308 RESID 36 (H): -1.324 0.030 -0.284 -0.131 -1.256 0.438 RESID 37 (Q): 1.531 0.100 -1.145 0.386 1.749 0.457 RESID 38 (E): -1.352 -0.011 -0.374 0.333 0.382 -0.084 RESID 39 (K): -3.274 0.133 -1.877 -1.158 0.800 -0.664 RESID 40 (C): 4.906 -0.360 1.206 0.469 3.870 -0.257 RESID 41 (R): -0.374 0.142 -0.031 -1.638 0.561 0.611 RESID 42 (W): 0.060 0.080 -0.301 -1.042 -0.188 -0.448 RESID 43 (L): 1.868 -0.080 -0.492 -0.993 1.032 -0.041 RESID 44 (A): 0.909 0.137 -0.294 -0.845 0.348 -0.346 RESID 45 (S): -0.515 0.102 -0.763 -0.654 0.011 -0.168 RESID 46 (S): 1.250 0.249 0.302 -0.373 0.338 0.328 RESID 47 (K): 4.216 0.250 0.750 -0.095 2.965 -0.205 RESID 48 (G): 0.656 ----- -0.048 1.185 ----- 0.450 RESID 49 (K): -1.834 0.001 0.463 -0.039 2.458 -0.478 RESID 50 (Q): -2.207 -0.046 0.644 0.266 -0.171 0.148 RESID 51 (V): 4.449 -0.750 1.678 1.084 -1.761 -0.357 RESID 52 (R): 2.430 -0.662 0.798 0.211 -0.691 -0.279 RESID 53 (N): 3.526 -0.090 0.379 -0.292 0.257 -0.394 RESID 54 (F): 2.288 -0.059 0.853 -0.076 -0.663 0.066 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 49 Average Difference: -0.799 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 56 Average Difference: 0.062 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 50 Average Difference: -0.368 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 53 Average Difference: -0.108 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 50 Average Difference: -0.295 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 49 Average Difference: -0.047 +/- 0.500 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.637 -0.163 RESID 2 (S): C 174.533 174.533 174.253 0.280 RESID 2 (S): CA 58.351 58.351 58.068 0.283 RESID 2 (S): CB 63.851 63.851 64.560 -0.709 RESID 3 (E): N 123.130 123.130 127.781 -4.651 RESID 3 (E): HA 4.236 4.236 4.565 -0.329 RESID 3 (E): C 176.326 176.326 176.575 -0.249 RESID 3 (E): CA 57.082 57.082 55.342 1.740 RESID 3 (E): CB 29.955 29.955 27.294 2.661 RESID 3 (E): H 8.805 8.805 9.015 -0.210 RESID 4 (F): N 120.886 120.886 121.100 -0.214 RESID 4 (F): HA 4.709 4.709 4.191 0.518 RESID 4 (F): C 176.013 176.013 177.054 -1.041 RESID 4 (F): CA 57.875 57.875 60.770 -2.895 RESID 4 (F): CB 39.610 39.610 39.190 0.420 RESID 4 (F): H 8.367 8.367 8.058 0.309 RESID 5 (T): N 116.070 116.070 105.195 10.875 RESID 5 (T): HA 4.345 4.345 4.436 -0.091 RESID 5 (T): C 174.189 174.189 174.886 -0.697 RESID 5 (T): CA 61.653 61.653 61.990 -0.337 RESID 5 (T): CB 69.973 69.973 69.264 0.709 RESID 5 (T): H 8.079 8.079 8.227 -0.148 RESID 6 (S): N 118.234 118.234 118.226 0.008 RESID 6 (S): HA 4.472 4.472 4.546 -0.074 RESID 6 (S): C 174.205 174.205 173.650 0.555 RESID 6 (S): CA 58.312 58.312 57.977 0.335 RESID 6 (S): CB 63.812 63.812 62.596 1.216 RESID 6 (S): H 8.307 8.307 8.258 0.049 RESID 7 (S): N 118.827 118.827 117.465 1.362 RESID 7 (S): HA 4.768 4.768 4.875 -0.107 RESID 7 (S): CA 56.540 56.540 56.557 -0.017 RESID 7 (S): CB 63.496 63.496 64.941 -1.445 RESID 7 (S): H 8.351 8.351 7.633 0.718 RESID 8 (P): HA 4.410 4.410 4.657 -0.247 RESID 8 (P): C 177.219 177.219 177.125 0.094 RESID 8 (P): CA 63.515 63.515 62.678 0.837 RESID 8 (P): CB 32.121 32.121 32.446 -0.325 RESID 9 (R): N 120.954 120.954 121.149 -0.195 RESID 9 (R): HA 4.312 4.312 4.155 0.157 RESID 9 (R): C 177.116 177.116 177.590 -0.474 RESID 9 (R): CA 56.315 56.315 56.565 -0.250 RESID 9 (R): CB 30.997 30.997 29.517 1.480 RESID 9 (R): H 8.474 8.474 8.654 -0.180 RESID 10 (G): N 109.733 109.733 108.692 1.041 RESID 10 (G): C 174.092 174.092 173.537 0.555 RESID 10 (G): CA 45.488 45.488 45.312 0.175 RESID 10 (G): H 8.390 8.390 8.297 0.093 RESID 11 (D): N 120.653 120.653 120.350 0.303 RESID 11 (D): HA 4.598 4.598 4.565 0.033 RESID 11 (D): C 176.751 176.751 175.357 1.394 RESID 11 (D): CA 54.505 54.505 52.823 1.682 RESID 11 (D): CB 41.212 41.212 42.784 -1.572 RESID 11 (D): H 8.327 8.327 7.994 0.333 RESID 12 (K): N 121.545 121.545 120.542 1.003 RESID 12 (K): HA 4.245 4.245 4.333 -0.088 RESID 12 (K): C 177.091 177.091 176.693 0.398 RESID 12 (K): CA 57.093 57.093 55.666 1.427 RESID 12 (K): CB 32.742 32.742 30.915 1.827 RESID 12 (K): H 8.297 8.297 8.534 -0.237 RESID 13 (A): N 124.017 124.017 126.112 -2.095 RESID 13 (A): HA 4.235 4.235 4.158 0.077 RESID 13 (A): C 178.328 178.328 177.664 0.664 RESID 13 (A): CA 53.169 53.169 53.013 0.156 RESID 13 (A): CB 19.004 19.004 19.245 -0.241 RESID 13 (A): H 8.300 8.300 8.376 -0.076 RESID 14 (A): N 122.114 122.114 120.691 1.423 RESID 14 (A): HA 4.208 4.208 4.274 -0.066 RESID 14 (A): C 178.028 178.028 176.704 1.324 RESID 14 (A): CA 53.302 53.302 52.153 1.149 RESID 14 (A): CB 18.988 18.988 16.777 2.211 RESID 14 (A): H 8.088 8.088 8.401 -0.313 RESID 15 (Y): N 116.555 116.555 119.868 -3.313 RESID 15 (Y): HA 4.296 4.296 4.577 -0.281 RESID 15 (Y): C 175.552 175.552 175.143 0.409 RESID 15 (Y): CA 58.998 58.998 57.544 1.454 RESID 15 (Y): CB 38.475 38.475 39.215 -0.740 RESID 15 (Y): H 7.894 7.894 8.358 -0.464 RESID 16 (D): N 118.857 118.857 118.592 0.265 RESID 16 (D): HA 4.613 4.613 4.258 0.355 RESID 16 (D): C 175.901 175.901 174.956 0.945 RESID 16 (D): CA 54.563 54.563 55.088 -0.525 RESID 16 (D): CB 41.204 41.204 39.554 1.650 RESID 16 (D): H 8.061 8.061 8.335 -0.274 RESID 17 (I): N 120.990 120.990 115.829 5.161 RESID 17 (I): HA 4.103 4.103 4.317 -0.214 RESID 17 (I): C 174.638 174.638 174.457 0.181 RESID 17 (I): CA 61.095 61.095 62.081 -0.986 RESID 17 (I): CB 38.344 38.344 39.769 -1.425 RESID 17 (I): H 7.735 7.735 8.236 -0.501 RESID 18 (L): N 125.553 125.553 118.494 7.059 RESID 18 (L): HA 4.790 4.790 4.954 -0.164 RESID 18 (L): C 177.166 177.166 175.398 1.768 RESID 18 (L): CA 53.797 53.797 53.497 0.300 RESID 18 (L): CB 43.694 43.694 45.324 -1.630 RESID 18 (L): H 8.259 8.259 7.670 0.589 RESID 19 (R): N 123.113 123.113 121.300 1.813 RESID 19 (R): HA 4.539 4.539 4.788 -0.249 RESID 19 (R): C 173.848 173.848 174.034 -0.186 RESID 19 (R): CA 53.838 53.838 54.190 -0.352 RESID 19 (R): CB 34.883 34.883 33.933 0.950 RESID 19 (R): H 8.981 8.981 9.119 -0.138 RESID 20 (R): N 121.118 121.118 123.683 -2.565 RESID 20 (R): HA 4.905 4.905 5.240 -0.335 RESID 20 (R): C 177.030 177.030 175.470 1.560 RESID 20 (R): CA 55.207 55.207 54.572 0.635 RESID 20 (R): CB 31.916 31.916 31.562 0.354 RESID 20 (R): H 8.369 8.369 8.352 0.017 RESID 21 (C): N 126.392 126.392 122.787 3.605 RESID 21 (C): HA 4.463 4.463 4.777 -0.314 RESID 21 (C): C 178.405 178.405 176.065 2.340 RESID 21 (C): CA 59.826 59.826 57.629 2.197 RESID 21 (C): CB 30.912 30.912 27.818 3.094 RESID 21 (C): H 8.789 8.789 8.167 0.622 RESID 22 (S): N 128.050 128.050 122.657 5.393 RESID 22 (S): HA 4.152 4.152 4.215 -0.063 RESID 22 (S): C 173.983 173.983 175.465 -1.482 RESID 22 (S): CA 60.893 60.893 60.401 0.492 RESID 22 (S): CB 63.170 63.170 62.883 0.287 RESID 22 (S): H 9.346 9.346 9.075 0.271 RESID 23 (Q): N 125.648 125.648 118.051 7.597 RESID 23 (Q): HA 4.400 4.400 4.559 -0.159 RESID 23 (Q): C 176.486 176.486 176.288 0.198 RESID 23 (Q): CA 57.309 57.309 55.931 1.378 RESID 23 (Q): CB 29.870 29.870 30.508 -0.638 RESID 23 (Q): H 9.560 9.560 7.996 1.564 RESID 24 (C): N 117.093 117.093 116.818 0.275 RESID 24 (C): HA 4.895 4.895 4.927 -0.032 RESID 24 (C): C 177.193 177.193 176.028 1.165 RESID 24 (C): CA 58.965 58.965 59.129 -0.164 RESID 24 (C): CB 32.723 32.723 30.948 1.776 RESID 24 (C): H 8.514 8.514 7.730 0.784 RESID 25 (G): N 112.635 112.635 109.548 3.087 RESID 25 (G): C 173.584 173.584 174.328 -0.744 RESID 25 (G): CA 46.280 46.280 45.823 0.457 RESID 25 (G): H 7.795 7.795 8.295 -0.500 RESID 26 (I): N 121.921 121.921 120.983 0.938 RESID 26 (I): HA 4.095 4.095 4.091 0.004 RESID 26 (I): C 173.868 173.868 174.468 -0.600 RESID 26 (I): CA 62.686 62.686 61.040 1.646 RESID 26 (I): CB 38.435 38.435 38.607 -0.172 RESID 26 (I): H 8.111 8.111 7.412 0.699 RESID 27 (L): N 124.429 124.429 127.623 -3.194 RESID 27 (L): HA 4.459 4.459 5.162 -0.703 RESID 27 (L): C 176.643 176.643 175.891 0.752 RESID 27 (L): CA 54.371 54.371 53.917 0.454 RESID 27 (L): CB 43.517 43.517 43.850 -0.333 RESID 27 (L): H 7.961 7.961 8.232 -0.271 RESID 28 (L): N 125.778 125.778 123.924 1.854 RESID 28 (L): HA 4.924 4.924 5.008 -0.084 RESID 28 (L): CA 51.921 51.921 51.507 0.414 RESID 28 (L): CB 46.326 46.326 44.258 2.067 RESID 28 (L): H 8.847 8.847 8.609 0.238 RESID 29 (P): HA 4.714 4.714 4.686 0.028 RESID 29 (P): C 178.244 178.244 177.738 0.506 RESID 29 (P): CA 62.424 62.424 65.189 -2.765 RESID 29 (P): CB 33.239 33.239 32.594 0.645 RESID 30 (L): N 124.813 124.813 114.548 10.265 RESID 30 (L): HA 4.078 4.078 4.643 -0.565 RESID 30 (L): CA 59.748 59.748 56.653 3.095 RESID 30 (L): CB 39.913 39.913 40.715 -0.803 RESID 30 (L): H 8.889 8.889 7.691 1.198 RESID 31 (P): HA 4.354 4.354 4.766 -0.412 RESID 31 (P): C 178.305 178.305 179.121 -0.816 RESID 31 (P): CA 65.870 65.870 64.996 0.874 RESID 31 (P): CB 31.742 31.742 31.570 0.172 RESID 32 (I): N 110.885 110.885 119.436 -8.551 RESID 32 (I): HA 4.504 4.504 3.906 0.598 RESID 32 (I): C 177.366 177.366 177.970 -0.604 RESID 32 (I): CA 60.981 60.981 63.520 -2.539 RESID 32 (I): CB 38.468 38.468 36.843 1.625 RESID 32 (I): H 7.289 7.289 7.800 -0.511 RESID 33 (L): N 124.452 124.452 120.511 3.941 RESID 33 (L): HA 3.999 3.999 4.019 -0.020 RESID 33 (L): C 178.588 178.588 177.539 1.049 RESID 33 (L): CA 58.528 58.528 58.066 0.462 RESID 33 (L): CB 41.641 41.641 41.552 0.089 RESID 33 (L): H 8.132 8.132 8.326 -0.194 RESID 34 (N): N 117.092 117.092 117.047 0.045 RESID 34 (N): HA 4.438 4.438 4.312 0.126 RESID 34 (N): C 177.791 177.791 177.370 0.421 RESID 34 (N): CA 57.101 57.101 56.970 0.131 RESID 34 (N): CB 37.642 37.642 38.099 -0.457 RESID 34 (N): H 8.708 8.708 7.808 0.900 RESID 35 (Q): N 118.707 118.707 120.207 -1.500 RESID 35 (Q): HA 4.190 4.190 3.983 0.207 RESID 35 (Q): C 178.483 178.483 177.965 0.518 RESID 35 (Q): CA 58.552 58.552 58.904 -0.352 RESID 35 (Q): CB 28.608 28.608 28.803 -0.195 RESID 35 (Q): H 8.118 8.118 7.817 0.301 RESID 36 (H): N 118.674 118.674 119.485 -0.811 RESID 36 (H): HA 4.280 4.280 4.226 0.054 RESID 36 (H): C 177.431 177.431 177.397 0.034 RESID 36 (H): CA 59.949 59.949 59.922 0.027 RESID 36 (H): CB 28.673 28.673 29.970 -1.297 RESID 36 (H): H 8.036 8.036 7.674 0.362 RESID 37 (Q): N 118.973 118.973 119.450 -0.477 RESID 37 (Q): HA 4.068 4.068 3.965 0.103 RESID 37 (Q): C 177.499 177.499 178.126 -0.627 RESID 37 (Q): CA 59.987 59.987 59.112 0.875 RESID 37 (Q): CB 30.456 30.456 28.494 1.962 RESID 37 (Q): H 9.230 9.230 8.732 0.498 RESID 38 (E): N 117.628 117.628 118.838 -1.210 RESID 38 (E): HA 4.065 4.065 4.023 0.042 RESID 38 (E): C 178.495 178.495 178.945 -0.450 RESID 38 (E): CA 59.380 59.380 59.126 0.254 RESID 38 (E): CB 29.625 29.625 29.184 0.441 RESID 38 (E): H 7.964 7.964 8.087 -0.123 RESID 39 (K): N 117.698 117.698 120.420 -2.722 RESID 39 (K): HA 4.269 4.269 4.161 0.108 RESID 39 (K): C 176.738 176.738 178.625 -1.887 RESID 39 (K): CA 57.514 57.514 58.681 -1.167 RESID 39 (K): CB 32.832 32.832 32.465 0.367 RESID 39 (K): H 7.020 7.020 7.514 -0.494 RESID 40 (C): N 124.171 124.171 119.827 4.344 RESID 40 (C): HA 3.765 3.765 4.065 -0.300 RESID 40 (C): C 178.133 178.133 176.997 1.136 RESID 40 (C): CA 63.295 63.295 62.338 0.957 RESID 40 (C): CB 29.413 29.413 25.515 3.898 RESID 40 (C): H 8.126 8.126 8.482 -0.356 RESID 41 (R): N 119.660 119.660 120.485 -0.825 RESID 41 (R): HA 4.107 4.107 4.025 0.082 RESID 41 (R): C 177.886 177.886 177.965 -0.079 RESID 41 (R): CA 58.166 58.166 59.566 -1.400 RESID 41 (R): CB 30.563 30.563 29.620 0.943 RESID 41 (R): H 8.381 8.381 8.114 0.267 RESID 42 (W): N 121.625 121.625 121.687 -0.062 RESID 42 (W): HA 4.385 4.385 4.416 -0.031 RESID 42 (W): C 178.302 178.302 179.067 -0.765 RESID 42 (W): CA 60.137 60.137 61.123 -0.986 RESID 42 (W): CB 29.325 29.325 29.442 -0.117 RESID 42 (W): H 7.811 7.811 8.274 -0.463 RESID 43 (L): N 122.158 122.158 119.507 2.651 RESID 43 (L): HA 3.923 3.923 3.814 0.109 RESID 43 (L): C 178.529 178.529 179.009 -0.480 RESID 43 (L): CA 56.747 56.747 57.979 -1.232 RESID 43 (L): CB 42.198 42.198 41.614 0.585 RESID 43 (L): H 8.483 8.483 8.638 -0.155 RESID 44 (A): N 121.923 121.923 121.048 0.875 RESID 44 (A): HA 4.121 4.121 3.924 0.197 RESID 44 (A): C 179.065 179.065 178.511 0.554 RESID 44 (A): CA 53.885 53.885 54.424 -0.539 RESID 44 (A): CB 18.771 18.771 18.728 0.043 RESID 44 (A): H 7.846 7.846 8.236 -0.390 RESID 45 (S): N 113.586 113.586 112.266 1.320 RESID 45 (S): HA 4.341 4.341 4.194 0.147 RESID 45 (S): C 175.670 175.670 176.041 -0.371 RESID 45 (S): CA 59.448 59.448 60.071 -0.623 RESID 45 (S): CB 63.658 63.658 63.607 0.051 RESID 45 (S): H 7.996 7.996 8.016 -0.020 RESID 46 (S): N 117.311 117.311 116.394 0.917 RESID 46 (S): HA 4.239 4.239 4.128 0.111 RESID 46 (S): C 175.125 175.125 175.959 -0.834 RESID 46 (S): CA 59.437 59.437 59.668 -0.231 RESID 46 (S): CB 63.378 63.378 62.966 0.412 RESID 46 (S): H 8.082 8.082 7.629 0.453 RESID 47 (K): N 121.877 121.877 124.588 -2.711 RESID 47 (K): HA 4.238 4.238 4.250 -0.012 RESID 47 (K): C 177.311 177.311 176.919 0.392 RESID 47 (K): CA 56.840 56.840 54.310 2.530 RESID 47 (K): CB 32.644 32.644 30.956 1.688 RESID 47 (K): H 7.908 7.908 7.975 -0.067 RESID 48 (G): N 108.912 108.912 109.499 -0.587 RESID 48 (G): C 174.353 174.353 174.234 0.119 RESID 48 (G): CA 45.487 45.487 44.704 0.783 RESID 48 (G): H 8.184 8.184 7.979 0.205 RESID 49 (K): N 120.301 120.301 118.938 1.363 RESID 49 (K): HA 4.302 4.302 3.969 0.333 RESID 49 (K): C 176.616 176.616 175.724 0.892 RESID 49 (K): CA 56.109 56.109 56.984 -0.875 RESID 49 (K): CB 32.962 32.962 31.633 1.329 RESID 49 (K): H 8.031 8.031 7.883 0.148 RESID 50 (Q): N 121.384 121.384 119.623 1.761 RESID 50 (Q): HA 4.309 4.309 4.503 -0.194 RESID 50 (Q): C 176.066 176.066 175.129 0.937 RESID 50 (Q): CA 55.995 55.995 54.992 1.003 RESID 50 (Q): CB 29.513 29.513 29.217 0.296 RESID 50 (Q): H 8.392 8.392 8.151 0.241 RESID 51 (V): N 122.558 122.558 116.887 5.671 RESID 51 (V): HA 4.086 4.086 4.532 -0.446 RESID 51 (V): C 176.076 176.076 175.208 0.868 RESID 51 (V): CA 62.525 62.525 59.896 2.629 RESID 51 (V): CB 32.771 32.771 34.613 -1.842 RESID 51 (V): H 8.298 8.298 7.739 0.559 RESID 52 (R): N 125.087 125.087 124.658 0.429 RESID 52 (R): HA 4.301 4.301 4.364 -0.063 RESID 52 (R): C 175.496 175.496 175.490 0.006 RESID 52 (R): CA 55.931 55.931 56.641 -0.710 RESID 52 (R): CB 31.021 31.021 29.167 1.854 RESID 52 (R): H 8.439 8.439 8.791 -0.352 RESID 53 (N): N 120.409 120.409 118.498 1.911 RESID 53 (N): HA 4.660 4.660 4.800 -0.140 RESID 53 (N): C 174.667 174.667 174.466 0.201 RESID 53 (N): CA 53.181 53.181 53.328 -0.147 RESID 53 (N): CB 39.165 39.165 40.199 -1.034 RESID 53 (N): H 8.417 8.417 8.176 0.241 RESID 54 (F): N 120.884 120.884 121.313 -0.429 RESID 54 (F): HA 4.672 4.672 4.731 -0.059 RESID 54 (F): C 174.918 174.918 174.335 0.583 RESID 54 (F): CA 57.795 57.795 58.436 -0.641 RESID 54 (F): CB 39.661 39.661 40.208 -0.547 RESID 54 (F): H 8.277 8.277 7.903 0.374 N HA C CA CB H RESID 3 (E): -4.651 -0.329 -0.249 1.740 2.661 -0.210 RESID 4 (F): -0.214 0.518 -1.041 -2.895 0.420 0.309 RESID 5 (T): 10.875 -0.091 -0.697 -0.337 0.709 -0.148 RESID 6 (S): 0.008 -0.074 0.555 0.335 1.216 0.049 RESID 7 (S): 1.362 -0.107 ----- -0.017 -1.445 0.718 RESID 8 (P): ----- -0.247 0.094 0.837 -0.325 ----- RESID 9 (R): -0.195 0.157 -0.474 -0.250 1.480 -0.180 RESID 10 (G): 1.041 ----- 0.555 0.175 ----- 0.093 RESID 11 (D): 0.303 0.033 1.394 1.682 -1.572 0.333 RESID 12 (K): 1.003 -0.088 0.398 1.427 1.827 -0.237 RESID 13 (A): -2.095 0.077 0.664 0.156 -0.241 -0.076 RESID 14 (A): 1.423 -0.066 1.324 1.149 2.211 -0.313 RESID 15 (Y): -3.313 -0.281 0.409 1.454 -0.740 -0.464 RESID 16 (D): 0.265 0.355 0.945 -0.525 1.650 -0.274 RESID 17 (I): 5.161 -0.214 0.181 -0.986 -1.425 -0.501 RESID 18 (L): 7.059 -0.164 1.768 0.300 -1.630 0.589 RESID 19 (R): 1.813 -0.249 -0.186 -0.352 0.950 -0.138 RESID 20 (R): -2.565 -0.335 1.560 0.635 0.354 0.017 RESID 21 (C): 3.605 -0.314 2.340 2.197 3.094 0.622 RESID 22 (S): 5.393 -0.063 -1.482 0.492 0.287 0.271 RESID 23 (Q): 7.597 -0.159 0.198 1.378 -0.638 1.564 RESID 24 (C): 0.275 -0.032 1.165 -0.164 1.776 0.784 RESID 25 (G): 3.087 ----- -0.744 0.457 ----- -0.500 RESID 26 (I): 0.938 0.004 -0.600 1.646 -0.172 0.699 RESID 27 (L): -3.194 -0.703 0.752 0.454 -0.333 -0.271 RESID 28 (L): 1.854 -0.084 ----- 0.414 2.067 0.238 RESID 29 (P): ----- 0.028 0.506 -2.765 0.645 ----- RESID 30 (L): 10.265 -0.565 ----- 3.095 -0.803 1.198 RESID 31 (P): ----- -0.412 -0.816 0.874 0.172 ----- RESID 32 (I): -8.551 0.598 -0.604 -2.539 1.625 -0.511 RESID 33 (L): 3.941 -0.020 1.049 0.462 0.089 -0.194 RESID 34 (N): 0.045 0.126 0.421 0.131 -0.457 0.900 RESID 35 (Q): -1.500 0.207 0.518 -0.352 -0.195 0.301 RESID 36 (H): -0.811 0.054 0.034 0.027 -1.297 0.362 RESID 37 (Q): -0.477 0.103 -0.627 0.875 1.962 0.498 RESID 38 (E): -1.210 0.042 -0.450 0.254 0.441 -0.123 RESID 39 (K): -2.722 0.108 -1.887 -1.167 0.367 -0.494 RESID 40 (C): 4.344 -0.300 1.136 0.957 3.898 -0.356 RESID 41 (R): -0.825 0.082 -0.079 -1.400 0.943 0.267 RESID 42 (W): -0.062 -0.031 -0.765 -0.986 -0.117 -0.463 RESID 43 (L): 2.651 0.109 -0.480 -1.232 0.585 -0.155 RESID 44 (A): 0.875 0.197 0.554 -0.539 0.043 -0.390 RESID 45 (S): 1.320 0.147 -0.371 -0.623 0.051 -0.020 RESID 46 (S): 0.917 0.111 -0.834 -0.231 0.412 0.453 RESID 47 (K): -2.711 -0.012 0.392 2.530 1.688 -0.067 RESID 48 (G): -0.587 ----- 0.119 0.783 ----- 0.205 RESID 49 (K): 1.363 0.333 0.892 -0.875 1.329 0.148 RESID 50 (Q): 1.761 -0.194 0.937 1.003 0.296 0.241 RESID 51 (V): 5.671 -0.446 0.868 2.629 -1.842 0.559 RESID 52 (R): 0.429 -0.063 0.006 -0.710 1.854 -0.352 RESID 53 (N): 1.911 -0.140 0.201 -0.147 -1.034 0.241 RESID 54 (F): -0.429 -0.059 0.583 -0.641 -0.547 0.374 DATA CS_STAT_INFO N RMS: 3.660 ppm Count: 49 Average Difference: -1.070 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 56 Average Difference: 0.018 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 50 Average Difference: -0.208 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 53 Average Difference: -0.209 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 50 Average Difference: -0.432 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 49 Average Difference: -0.114 +/- 0.467 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.676 -0.202 RESID 2 (S): C 174.533 174.533 173.975 0.558 RESID 2 (S): CA 58.351 58.351 58.284 0.067 RESID 2 (S): CB 63.851 63.851 63.816 0.035 RESID 3 (E): N 123.130 123.130 121.361 1.769 RESID 3 (E): HA 4.236 4.236 4.330 -0.094 RESID 3 (E): C 176.326 176.326 176.100 0.226 RESID 3 (E): CA 57.082 57.082 57.269 -0.187 RESID 3 (E): CB 29.955 29.955 29.887 0.068 RESID 3 (E): H 8.805 8.805 8.407 0.398 RESID 4 (F): N 120.886 120.886 117.606 3.280 RESID 4 (F): HA 4.709 4.709 4.982 -0.273 RESID 4 (F): C 176.013 176.013 175.477 0.536 RESID 4 (F): CA 57.875 57.875 57.840 0.035 RESID 4 (F): CB 39.610 39.610 40.014 -0.404 RESID 4 (F): H 8.367 8.367 8.256 0.111 RESID 5 (T): N 116.070 116.070 113.599 2.471 RESID 5 (T): HA 4.345 4.345 4.531 -0.186 RESID 5 (T): C 174.189 174.189 172.727 1.462 RESID 5 (T): CA 61.653 61.653 60.845 0.808 RESID 5 (T): CB 69.973 69.973 69.916 0.057 RESID 5 (T): H 8.079 8.079 7.708 0.371 RESID 6 (S): N 118.234 118.234 117.263 0.971 RESID 6 (S): HA 4.472 4.472 4.832 -0.360 RESID 6 (S): C 174.205 174.205 172.793 1.412 RESID 6 (S): CA 58.312 58.312 57.618 0.694 RESID 6 (S): CB 63.812 63.812 64.227 -0.415 RESID 6 (S): H 8.307 8.307 8.433 -0.126 RESID 7 (S): N 118.827 118.827 117.247 1.580 RESID 7 (S): HA 4.768 4.768 4.684 0.084 RESID 7 (S): CA 56.540 56.540 56.402 0.138 RESID 7 (S): CB 63.496 63.496 64.003 -0.507 RESID 7 (S): H 8.351 8.351 8.380 -0.029 RESID 8 (P): HA 4.410 4.410 4.541 -0.131 RESID 8 (P): C 177.219 177.219 176.111 1.108 RESID 8 (P): CA 63.515 63.515 63.464 0.051 RESID 8 (P): CB 32.121 32.121 31.926 0.195 RESID 9 (R): N 120.954 120.954 119.259 1.695 RESID 9 (R): HA 4.312 4.312 4.475 -0.163 RESID 9 (R): C 177.116 177.116 176.103 1.013 RESID 9 (R): CA 56.315 56.315 55.110 1.205 RESID 9 (R): CB 30.997 30.997 31.950 -0.953 RESID 9 (R): H 8.474 8.474 7.574 0.900 RESID 10 (G): N 109.733 109.733 109.148 0.585 RESID 10 (G): C 174.092 174.092 174.514 -0.422 RESID 10 (G): CA 45.488 45.488 44.637 0.851 RESID 10 (G): H 8.390 8.390 8.268 0.122 RESID 11 (D): N 120.653 120.653 122.203 -1.550 RESID 11 (D): HA 4.598 4.598 4.585 0.013 RESID 11 (D): C 176.751 176.751 176.722 0.029 RESID 11 (D): CA 54.505 54.505 54.007 0.498 RESID 11 (D): CB 41.212 41.212 41.175 0.037 RESID 11 (D): H 8.327 8.327 8.188 0.139 RESID 12 (K): N 121.545 121.545 119.200 2.345 RESID 12 (K): HA 4.245 4.245 4.214 0.031 RESID 12 (K): C 177.091 177.091 176.461 0.630 RESID 12 (K): CA 57.093 57.093 57.499 -0.406 RESID 12 (K): CB 32.742 32.742 32.862 -0.120 RESID 12 (K): H 8.297 8.297 8.402 -0.105 RESID 13 (A): N 124.017 124.017 121.696 2.321 RESID 13 (A): HA 4.235 4.235 4.610 -0.375 RESID 13 (A): C 178.328 178.328 177.817 0.511 RESID 13 (A): CA 53.169 53.169 52.229 0.940 RESID 13 (A): CB 19.004 19.004 19.077 -0.073 RESID 13 (A): H 8.300 8.300 7.944 0.356 RESID 14 (A): N 122.114 122.114 123.301 -1.187 RESID 14 (A): HA 4.208 4.208 4.391 -0.183 RESID 14 (A): C 178.028 178.028 177.283 0.745 RESID 14 (A): CA 53.302 53.302 51.848 1.454 RESID 14 (A): CB 18.988 18.988 16.811 2.177 RESID 14 (A): H 8.088 8.088 8.373 -0.285 RESID 15 (Y): N 116.555 116.555 118.899 -2.344 RESID 15 (Y): HA 4.296 4.296 4.109 0.187 RESID 15 (Y): C 175.552 175.552 176.321 -0.769 RESID 15 (Y): CA 58.998 58.998 60.641 -1.643 RESID 15 (Y): CB 38.475 38.475 37.647 0.828 RESID 15 (Y): H 7.894 7.894 7.527 0.367 RESID 16 (D): N 118.857 118.857 116.949 1.908 RESID 16 (D): HA 4.613 4.613 4.506 0.107 RESID 16 (D): C 175.901 175.901 177.202 -1.301 RESID 16 (D): CA 54.563 54.563 56.295 -1.732 RESID 16 (D): CB 41.204 41.204 41.261 -0.057 RESID 16 (D): H 8.061 8.061 8.189 -0.128 RESID 17 (I): N 120.990 120.990 119.537 1.453 RESID 17 (I): HA 4.103 4.103 4.049 0.054 RESID 17 (I): C 174.638 174.638 175.781 -1.143 RESID 17 (I): CA 61.095 61.095 61.971 -0.876 RESID 17 (I): CB 38.344 38.344 38.688 -0.344 RESID 17 (I): H 7.735 7.735 7.592 0.143 RESID 18 (L): N 125.553 125.553 120.265 5.288 RESID 18 (L): HA 4.790 4.790 4.249 0.541 RESID 18 (L): C 177.166 177.166 176.421 0.745 RESID 18 (L): CA 53.797 53.797 55.614 -1.817 RESID 18 (L): CB 43.694 43.694 42.437 1.257 RESID 18 (L): H 8.259 8.259 7.293 0.966 RESID 19 (R): N 123.113 123.113 119.068 4.045 RESID 19 (R): HA 4.539 4.539 4.684 -0.145 RESID 19 (R): C 173.848 173.848 174.121 -0.273 RESID 19 (R): CA 53.838 53.838 54.276 -0.438 RESID 19 (R): CB 34.883 34.883 34.629 0.254 RESID 19 (R): H 8.981 8.981 8.835 0.146 RESID 20 (R): N 121.118 121.118 121.367 -0.249 RESID 20 (R): HA 4.905 4.905 5.315 -0.410 RESID 20 (R): C 177.030 177.030 175.541 1.489 RESID 20 (R): CA 55.207 55.207 54.375 0.832 RESID 20 (R): CB 31.916 31.916 32.805 -0.889 RESID 20 (R): H 8.369 8.369 8.462 -0.093 RESID 21 (C): N 126.392 126.392 124.497 1.895 RESID 21 (C): HA 4.463 4.463 4.598 -0.135 RESID 21 (C): C 178.405 178.405 176.085 2.320 RESID 21 (C): CA 59.826 59.826 58.822 1.004 RESID 21 (C): CB 30.912 30.912 27.096 3.816 RESID 21 (C): H 8.789 8.789 8.391 0.398 RESID 22 (S): N 128.050 128.050 122.647 5.403 RESID 22 (S): HA 4.152 4.152 4.203 -0.051 RESID 22 (S): C 173.983 173.983 174.702 -0.719 RESID 22 (S): CA 60.893 60.893 60.460 0.433 RESID 22 (S): CB 63.170 63.170 63.191 -0.021 RESID 22 (S): H 9.346 9.346 8.934 0.412 RESID 23 (Q): N 125.648 125.648 117.235 8.413 RESID 23 (Q): HA 4.400 4.400 4.590 -0.190 RESID 23 (Q): C 176.486 176.486 175.545 0.941 RESID 23 (Q): CA 57.309 57.309 56.092 1.217 RESID 23 (Q): CB 29.870 29.870 30.018 -0.148 RESID 23 (Q): H 9.560 9.560 7.618 1.942 RESID 24 (C): N 117.093 117.093 116.685 0.408 RESID 24 (C): HA 4.895 4.895 4.946 -0.051 RESID 24 (C): C 177.193 177.193 176.019 1.174 RESID 24 (C): CA 58.965 58.965 58.511 0.454 RESID 24 (C): CB 32.723 32.723 29.646 3.077 RESID 24 (C): H 8.514 8.514 7.500 1.014 RESID 25 (G): N 112.635 112.635 109.785 2.850 RESID 25 (G): C 173.584 173.584 174.805 -1.221 RESID 25 (G): CA 46.280 46.280 45.651 0.629 RESID 25 (G): H 7.795 7.795 8.368 -0.573 RESID 26 (I): N 121.921 121.921 121.301 0.620 RESID 26 (I): HA 4.095 4.095 4.118 -0.023 RESID 26 (I): C 173.868 173.868 174.751 -0.883 RESID 26 (I): CA 62.686 62.686 61.328 1.358 RESID 26 (I): CB 38.435 38.435 38.687 -0.251 RESID 26 (I): H 8.111 8.111 7.522 0.589 RESID 27 (L): N 124.429 124.429 126.198 -1.769 RESID 27 (L): HA 4.459 4.459 5.280 -0.821 RESID 27 (L): C 176.643 176.643 175.854 0.789 RESID 27 (L): CA 54.371 54.371 53.874 0.497 RESID 27 (L): CB 43.517 43.517 44.120 -0.603 RESID 27 (L): H 7.961 7.961 8.054 -0.093 RESID 28 (L): N 125.778 125.778 122.907 2.871 RESID 28 (L): HA 4.924 4.924 4.904 0.020 RESID 28 (L): CA 51.921 51.921 51.424 0.497 RESID 28 (L): CB 46.326 46.326 43.594 2.732 RESID 28 (L): H 8.847 8.847 8.943 -0.096 RESID 29 (P): HA 4.714 4.714 4.389 0.325 RESID 29 (P): C 178.244 178.244 178.144 0.100 RESID 29 (P): CA 62.424 62.424 65.433 -3.009 RESID 29 (P): CB 33.239 33.239 32.562 0.677 RESID 30 (L): N 124.813 124.813 114.799 10.014 RESID 30 (L): HA 4.078 4.078 4.649 -0.571 RESID 30 (L): CA 59.748 59.748 56.811 2.937 RESID 30 (L): CB 39.913 39.913 40.699 -0.786 RESID 30 (L): H 8.889 8.889 7.817 1.072 RESID 31 (P): HA 4.354 4.354 4.458 -0.104 RESID 31 (P): C 178.305 178.305 178.886 -0.581 RESID 31 (P): CA 65.870 65.870 65.344 0.526 RESID 31 (P): CB 31.742 31.742 31.504 0.238 RESID 32 (I): N 110.885 110.885 118.952 -8.067 RESID 32 (I): HA 4.504 4.504 3.883 0.621 RESID 32 (I): C 177.366 177.366 177.644 -0.278 RESID 32 (I): CA 60.981 60.981 63.487 -2.506 RESID 32 (I): CB 38.468 38.468 36.874 1.594 RESID 32 (I): H 7.289 7.289 7.833 -0.544 RESID 33 (L): N 124.452 124.452 120.725 3.727 RESID 33 (L): HA 3.999 3.999 3.952 0.047 RESID 33 (L): C 178.588 178.588 177.452 1.136 RESID 33 (L): CA 58.528 58.528 58.243 0.285 RESID 33 (L): CB 41.641 41.641 41.488 0.153 RESID 33 (L): H 8.132 8.132 8.249 -0.117 RESID 34 (N): N 117.092 117.092 116.385 0.707 RESID 34 (N): HA 4.438 4.438 4.300 0.138 RESID 34 (N): C 177.791 177.791 177.209 0.582 RESID 34 (N): CA 57.101 57.101 56.751 0.350 RESID 34 (N): CB 37.642 37.642 38.307 -0.665 RESID 34 (N): H 8.708 8.708 7.837 0.871 RESID 35 (Q): N 118.707 118.707 119.760 -1.053 RESID 35 (Q): HA 4.190 4.190 4.009 0.181 RESID 35 (Q): C 178.483 178.483 178.184 0.299 RESID 35 (Q): CA 58.552 58.552 58.978 -0.426 RESID 35 (Q): CB 28.608 28.608 28.729 -0.121 RESID 35 (Q): H 8.118 8.118 7.753 0.365 RESID 36 (H): N 118.674 118.674 119.995 -1.321 RESID 36 (H): HA 4.280 4.280 4.230 0.050 RESID 36 (H): C 177.431 177.431 177.731 -0.300 RESID 36 (H): CA 59.949 59.949 60.042 -0.093 RESID 36 (H): CB 28.673 28.673 29.950 -1.277 RESID 36 (H): H 8.036 8.036 7.718 0.318 RESID 37 (Q): N 118.973 118.973 117.774 1.199 RESID 37 (Q): HA 4.068 4.068 3.962 0.106 RESID 37 (Q): C 177.499 177.499 178.526 -1.027 RESID 37 (Q): CA 59.987 59.987 59.291 0.696 RESID 37 (Q): CB 30.456 30.456 28.378 2.079 RESID 37 (Q): H 9.230 9.230 8.757 0.473 RESID 38 (E): N 117.628 117.628 118.483 -0.855 RESID 38 (E): HA 4.065 4.065 4.037 0.028 RESID 38 (E): C 178.495 178.495 179.011 -0.516 RESID 38 (E): CA 59.380 59.380 59.194 0.186 RESID 38 (E): CB 29.625 29.625 29.091 0.534 RESID 38 (E): H 7.964 7.964 8.139 -0.175 RESID 39 (K): N 117.698 117.698 120.353 -2.655 RESID 39 (K): HA 4.269 4.269 4.183 0.086 RESID 39 (K): C 176.738 176.738 178.615 -1.877 RESID 39 (K): CA 57.514 57.514 58.679 -1.165 RESID 39 (K): CB 32.832 32.832 32.513 0.320 RESID 39 (K): H 7.020 7.020 7.455 -0.435 RESID 40 (C): N 124.171 124.171 119.729 4.442 RESID 40 (C): HA 3.765 3.765 4.091 -0.326 RESID 40 (C): C 178.133 178.133 177.303 0.830 RESID 40 (C): CA 63.295 63.295 62.598 0.697 RESID 40 (C): CB 29.413 29.413 25.753 3.660 RESID 40 (C): H 8.126 8.126 8.509 -0.383 RESID 41 (R): N 119.660 119.660 119.454 0.206 RESID 41 (R): HA 4.107 4.107 3.955 0.152 RESID 41 (R): C 177.886 177.886 178.255 -0.369 RESID 41 (R): CA 58.166 58.166 59.791 -1.625 RESID 41 (R): CB 30.563 30.563 30.031 0.532 RESID 41 (R): H 8.381 8.381 8.269 0.112 RESID 42 (W): N 121.625 121.625 122.211 -0.586 RESID 42 (W): HA 4.385 4.385 4.301 0.084 RESID 42 (W): C 178.302 178.302 178.227 0.075 RESID 42 (W): CA 60.137 60.137 61.847 -1.710 RESID 42 (W): CB 29.325 29.325 29.376 -0.051 RESID 42 (W): H 7.811 7.811 8.296 -0.485 RESID 43 (L): N 122.158 122.158 120.559 1.599 RESID 43 (L): HA 3.923 3.923 3.766 0.157 RESID 43 (L): C 178.529 178.529 178.550 -0.021 RESID 43 (L): CA 56.747 56.747 58.109 -1.363 RESID 43 (L): CB 42.198 42.198 41.870 0.328 RESID 43 (L): H 8.483 8.483 8.751 -0.268 RESID 44 (A): N 121.923 121.923 120.489 1.434 RESID 44 (A): HA 4.121 4.121 3.927 0.194 RESID 44 (A): C 179.065 179.065 178.922 0.143 RESID 44 (A): CA 53.885 53.885 54.832 -0.947 RESID 44 (A): CB 18.771 18.771 18.384 0.387 RESID 44 (A): H 7.846 7.846 8.242 -0.396 RESID 45 (S): N 113.586 113.586 112.557 1.029 RESID 45 (S): HA 4.341 4.341 4.185 0.156 RESID 45 (S): C 175.670 175.670 176.039 -0.369 RESID 45 (S): CA 59.448 59.448 60.596 -1.148 RESID 45 (S): CB 63.658 63.658 63.473 0.185 RESID 45 (S): H 7.996 7.996 8.167 -0.171 RESID 46 (S): N 117.311 117.311 116.105 1.206 RESID 46 (S): HA 4.239 4.239 4.088 0.151 RESID 46 (S): C 175.125 175.125 175.426 -0.301 RESID 46 (S): CA 59.437 59.437 60.744 -1.307 RESID 46 (S): CB 63.378 63.378 63.112 0.266 RESID 46 (S): H 8.082 8.082 7.659 0.423 RESID 47 (K): N 121.877 121.877 123.803 -1.926 RESID 47 (K): HA 4.238 4.238 4.199 0.038 RESID 47 (K): C 177.311 177.311 177.001 0.310 RESID 47 (K): CA 56.840 56.840 55.230 1.610 RESID 47 (K): CB 32.644 32.644 31.328 1.316 RESID 47 (K): H 7.908 7.908 7.822 0.086 RESID 48 (G): N 108.912 108.912 108.527 0.385 RESID 48 (G): C 174.353 174.353 174.693 -0.340 RESID 48 (G): CA 45.487 45.487 45.750 -0.263 RESID 48 (G): H 8.184 8.184 7.748 0.436 RESID 49 (K): N 120.301 120.301 121.068 -0.767 RESID 49 (K): HA 4.302 4.302 4.163 0.139 RESID 49 (K): C 176.616 176.616 175.991 0.625 RESID 49 (K): CA 56.109 56.109 55.974 0.135 RESID 49 (K): CB 32.962 32.962 32.277 0.685 RESID 49 (K): H 8.031 8.031 7.843 0.188 RESID 50 (Q): N 121.384 121.384 125.745 -4.361 RESID 50 (Q): HA 4.309 4.309 4.201 0.108 RESID 50 (Q): C 176.066 176.066 175.608 0.458 RESID 50 (Q): CA 55.995 55.995 56.306 -0.311 RESID 50 (Q): CB 29.513 29.513 28.614 0.899 RESID 50 (Q): H 8.392 8.392 8.498 -0.106 RESID 51 (V): N 122.558 122.558 120.972 1.586 RESID 51 (V): HA 4.086 4.086 4.390 -0.304 RESID 51 (V): C 176.076 176.076 174.626 1.450 RESID 51 (V): CA 62.525 62.525 60.355 2.170 RESID 51 (V): CB 32.771 32.771 34.135 -1.364 RESID 51 (V): H 8.298 8.298 8.128 0.170 RESID 52 (R): N 125.087 125.087 122.285 2.802 RESID 52 (R): HA 4.301 4.301 4.195 0.106 RESID 52 (R): C 175.496 175.496 175.473 0.023 RESID 52 (R): CA 55.931 55.931 56.987 -1.056 RESID 52 (R): CB 31.021 31.021 30.821 0.200 RESID 52 (R): H 8.439 8.439 8.554 -0.115 RESID 53 (N): N 120.409 120.409 120.951 -0.542 RESID 53 (N): HA 4.660 4.660 4.681 -0.021 RESID 53 (N): C 174.667 174.667 174.338 0.329 RESID 53 (N): CA 53.181 53.181 52.390 0.791 RESID 53 (N): CB 39.165 39.165 39.530 -0.365 RESID 53 (N): H 8.417 8.417 8.116 0.301 RESID 54 (F): N 120.884 120.884 120.976 -0.092 RESID 54 (F): HA 4.672 4.672 4.729 -0.057 RESID 54 (F): C 174.918 174.918 177.500 -2.582 RESID 54 (F): CA 57.795 57.795 57.807 -0.012 RESID 54 (F): CB 39.661 39.661 39.413 0.248 RESID 54 (F): H 8.277 8.277 8.490 -0.213 N HA C CA CB H RESID 3 (E): 1.769 -0.094 0.226 -0.187 0.068 0.398 RESID 4 (F): 3.280 -0.273 0.536 0.035 -0.404 0.111 RESID 5 (T): 2.471 -0.186 1.462 0.808 0.057 0.371 RESID 6 (S): 0.971 -0.360 1.412 0.694 -0.415 -0.126 RESID 7 (S): 1.580 0.084 ----- 0.138 -0.507 -0.029 RESID 8 (P): ----- -0.131 1.108 0.051 0.195 ----- RESID 9 (R): 1.695 -0.163 1.013 1.205 -0.953 0.900 RESID 10 (G): 0.585 ----- -0.422 0.851 ----- 0.122 RESID 11 (D): -1.550 0.013 0.029 0.498 0.037 0.139 RESID 12 (K): 2.345 0.031 0.630 -0.406 -0.120 -0.105 RESID 13 (A): 2.321 -0.375 0.511 0.940 -0.073 0.356 RESID 14 (A): -1.187 -0.183 0.745 1.454 2.177 -0.285 RESID 15 (Y): -2.344 0.187 -0.769 -1.643 0.828 0.367 RESID 16 (D): 1.908 0.107 -1.301 -1.732 -0.057 -0.128 RESID 17 (I): 1.453 0.054 -1.143 -0.876 -0.344 0.143 RESID 18 (L): 5.288 0.541 0.745 -1.817 1.257 0.966 RESID 19 (R): 4.045 -0.145 -0.273 -0.438 0.254 0.146 RESID 20 (R): -0.249 -0.410 1.489 0.832 -0.889 -0.093 RESID 21 (C): 1.895 -0.135 2.320 1.004 3.816 0.398 RESID 22 (S): 5.403 -0.051 -0.719 0.433 -0.021 0.412 RESID 23 (Q): 8.413 -0.190 0.941 1.217 -0.148 1.942 RESID 24 (C): 0.408 -0.051 1.174 0.454 3.077 1.014 RESID 25 (G): 2.850 ----- -1.221 0.629 ----- -0.573 RESID 26 (I): 0.620 -0.023 -0.883 1.358 -0.251 0.589 RESID 27 (L): -1.769 -0.821 0.789 0.497 -0.603 -0.093 RESID 28 (L): 2.871 0.020 ----- 0.497 2.732 -0.096 RESID 29 (P): ----- 0.325 0.100 -3.009 0.677 ----- RESID 30 (L): 10.014 -0.571 ----- 2.937 -0.786 1.072 RESID 31 (P): ----- -0.104 -0.581 0.526 0.238 ----- RESID 32 (I): -8.067 0.621 -0.278 -2.506 1.594 -0.544 RESID 33 (L): 3.727 0.047 1.136 0.285 0.153 -0.117 RESID 34 (N): 0.707 0.138 0.582 0.350 -0.665 0.871 RESID 35 (Q): -1.053 0.181 0.299 -0.426 -0.121 0.365 RESID 36 (H): -1.321 0.050 -0.300 -0.093 -1.277 0.318 RESID 37 (Q): 1.199 0.106 -1.027 0.696 2.079 0.473 RESID 38 (E): -0.855 0.028 -0.516 0.186 0.534 -0.175 RESID 39 (K): -2.655 0.086 -1.877 -1.165 0.320 -0.435 RESID 40 (C): 4.442 -0.326 0.830 0.697 3.660 -0.383 RESID 41 (R): 0.206 0.152 -0.369 -1.625 0.532 0.112 RESID 42 (W): -0.586 0.084 0.075 -1.710 -0.051 -0.485 RESID 43 (L): 1.599 0.157 -0.021 -1.363 0.328 -0.268 RESID 44 (A): 1.434 0.194 0.143 -0.947 0.387 -0.396 RESID 45 (S): 1.029 0.156 -0.369 -1.148 0.185 -0.171 RESID 46 (S): 1.206 0.151 -0.301 -1.307 0.266 0.423 RESID 47 (K): -1.926 0.038 0.310 1.610 1.316 0.086 RESID 48 (G): 0.385 ----- -0.340 -0.263 ----- 0.436 RESID 49 (K): -0.767 0.139 0.625 0.135 0.685 0.188 RESID 50 (Q): -4.361 0.108 0.458 -0.311 0.899 -0.106 RESID 51 (V): 1.586 -0.304 1.450 2.170 -1.364 0.170 RESID 52 (R): 2.802 0.106 0.023 -1.056 0.200 -0.115 RESID 53 (N): -0.542 -0.021 0.329 0.791 -0.365 0.301 RESID 54 (F): -0.092 -0.057 -2.582 -0.012 0.248 -0.213 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 49 Average Difference: -1.085 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 56 Average Difference: -0.002 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 50 Average Difference: -0.135 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 53 Average Difference: -0.000 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 50 Average Difference: -0.388 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 49 Average Difference: -0.168 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.673 -0.199 RESID 2 (S): C 174.533 174.533 173.609 0.924 RESID 2 (S): CA 58.351 58.351 57.811 0.540 RESID 2 (S): CB 63.851 63.851 64.682 -0.831 RESID 3 (E): N 123.130 123.130 122.651 0.479 RESID 3 (E): HA 4.236 4.236 4.680 -0.444 RESID 3 (E): C 176.326 176.326 176.059 0.267 RESID 3 (E): CA 57.082 57.082 55.666 1.416 RESID 3 (E): CB 29.955 29.955 28.047 1.908 RESID 3 (E): H 8.805 8.805 8.519 0.286 RESID 4 (F): N 120.886 120.886 123.186 -2.300 RESID 4 (F): HA 4.709 4.709 4.390 0.319 RESID 4 (F): C 176.013 176.013 176.446 -0.433 RESID 4 (F): CA 57.875 57.875 58.366 -0.491 RESID 4 (F): CB 39.610 39.610 39.358 0.252 RESID 4 (F): H 8.367 8.367 8.279 0.088 RESID 5 (T): N 116.070 116.070 117.429 -1.359 RESID 5 (T): HA 4.345 4.345 4.396 -0.051 RESID 5 (T): C 174.189 174.189 174.052 0.137 RESID 5 (T): CA 61.653 61.653 62.575 -0.922 RESID 5 (T): CB 69.973 69.973 69.402 0.571 RESID 5 (T): H 8.079 8.079 7.965 0.114 RESID 6 (S): N 118.234 118.234 115.682 2.552 RESID 6 (S): HA 4.472 4.472 4.730 -0.258 RESID 6 (S): C 174.205 174.205 172.574 1.631 RESID 6 (S): CA 58.312 58.312 57.253 1.059 RESID 6 (S): CB 63.812 63.812 63.843 -0.031 RESID 6 (S): H 8.307 8.307 8.546 -0.239 RESID 7 (S): N 118.827 118.827 119.604 -0.777 RESID 7 (S): HA 4.768 4.768 4.790 -0.022 RESID 7 (S): CA 56.540 56.540 56.498 0.042 RESID 7 (S): CB 63.496 63.496 63.904 -0.408 RESID 7 (S): H 8.351 8.351 8.463 -0.112 RESID 8 (P): HA 4.410 4.410 4.559 -0.149 RESID 8 (P): C 177.219 177.219 176.107 1.112 RESID 8 (P): CA 63.515 63.515 62.753 0.762 RESID 8 (P): CB 32.121 32.121 32.223 -0.102 RESID 9 (R): N 120.954 120.954 120.692 0.262 RESID 9 (R): HA 4.312 4.312 4.439 -0.127 RESID 9 (R): C 177.116 177.116 175.900 1.216 RESID 9 (R): CA 56.315 56.315 55.802 0.513 RESID 9 (R): CB 30.997 30.997 30.864 0.133 RESID 9 (R): H 8.474 8.474 8.344 0.130 RESID 10 (G): N 109.733 109.733 108.211 1.522 RESID 10 (G): C 174.092 174.092 172.866 1.226 RESID 10 (G): CA 45.488 45.488 44.485 1.003 RESID 10 (G): H 8.390 8.390 8.202 0.188 RESID 11 (D): N 120.653 120.653 120.745 -0.092 RESID 11 (D): HA 4.598 4.598 4.776 -0.178 RESID 11 (D): C 176.751 176.751 176.236 0.515 RESID 11 (D): CA 54.505 54.505 54.129 0.376 RESID 11 (D): CB 41.212 41.212 41.822 -0.610 RESID 11 (D): H 8.327 8.327 8.097 0.230 RESID 12 (K): N 121.545 121.545 118.100 3.445 RESID 12 (K): HA 4.245 4.245 4.804 -0.559 RESID 12 (K): C 177.091 177.091 175.210 1.881 RESID 12 (K): CA 57.093 57.093 55.332 1.761 RESID 12 (K): CB 32.742 32.742 34.883 -2.141 RESID 12 (K): H 8.297 8.297 8.294 0.003 RESID 13 (A): N 124.017 124.017 123.841 0.176 RESID 13 (A): HA 4.235 4.235 4.416 -0.181 RESID 13 (A): C 178.328 178.328 177.514 0.814 RESID 13 (A): CA 53.169 53.169 54.290 -1.121 RESID 13 (A): CB 19.004 19.004 18.459 0.545 RESID 13 (A): H 8.300 8.300 8.798 -0.498 RESID 14 (A): N 122.114 122.114 117.947 4.167 RESID 14 (A): HA 4.208 4.208 3.926 0.282 RESID 14 (A): C 178.028 178.028 175.795 2.233 RESID 14 (A): CA 53.302 53.302 52.604 0.698 RESID 14 (A): CB 18.988 18.988 17.114 1.874 RESID 14 (A): H 8.088 8.088 8.118 -0.030 RESID 15 (Y): N 116.555 116.555 117.368 -0.813 RESID 15 (Y): HA 4.296 4.296 4.615 -0.319 RESID 15 (Y): C 175.552 175.552 175.232 0.320 RESID 15 (Y): CA 58.998 58.998 56.662 2.336 RESID 15 (Y): CB 38.475 38.475 38.223 0.252 RESID 15 (Y): H 7.894 7.894 7.931 -0.037 RESID 16 (D): N 118.857 118.857 118.640 0.217 RESID 16 (D): HA 4.613 4.613 4.301 0.312 RESID 16 (D): C 175.901 175.901 176.106 -0.205 RESID 16 (D): CA 54.563 54.563 55.159 -0.596 RESID 16 (D): CB 41.204 41.204 40.112 1.092 RESID 16 (D): H 8.061 8.061 8.598 -0.537 RESID 17 (I): N 120.990 120.990 117.578 3.412 RESID 17 (I): HA 4.103 4.103 4.291 -0.188 RESID 17 (I): C 174.638 174.638 174.810 -0.172 RESID 17 (I): CA 61.095 61.095 62.060 -0.965 RESID 17 (I): CB 38.344 38.344 39.066 -0.722 RESID 17 (I): H 7.735 7.735 7.752 -0.017 RESID 18 (L): N 125.553 125.553 118.510 7.043 RESID 18 (L): HA 4.790 4.790 4.989 -0.199 RESID 18 (L): C 177.166 177.166 175.499 1.667 RESID 18 (L): CA 53.797 53.797 53.146 0.651 RESID 18 (L): CB 43.694 43.694 45.415 -1.721 RESID 18 (L): H 8.259 8.259 7.466 0.793 RESID 19 (R): N 123.113 123.113 121.902 1.211 RESID 19 (R): HA 4.539 4.539 4.731 -0.192 RESID 19 (R): C 173.848 173.848 174.034 -0.186 RESID 19 (R): CA 53.838 53.838 54.191 -0.353 RESID 19 (R): CB 34.883 34.883 34.192 0.691 RESID 19 (R): H 8.981 8.981 9.064 -0.083 RESID 20 (R): N 121.118 121.118 123.203 -2.085 RESID 20 (R): HA 4.905 4.905 5.278 -0.373 RESID 20 (R): C 177.030 177.030 175.202 1.828 RESID 20 (R): CA 55.207 55.207 54.443 0.764 RESID 20 (R): CB 31.916 31.916 32.015 -0.099 RESID 20 (R): H 8.369 8.369 8.362 0.007 RESID 21 (C): N 126.392 126.392 122.721 3.671 RESID 21 (C): HA 4.463 4.463 4.741 -0.278 RESID 21 (C): C 178.405 178.405 175.735 2.670 RESID 21 (C): CA 59.826 59.826 57.828 1.998 RESID 21 (C): CB 30.912 30.912 28.049 2.863 RESID 21 (C): H 8.789 8.789 8.211 0.578 RESID 22 (S): N 128.050 128.050 122.937 5.113 RESID 22 (S): HA 4.152 4.152 4.242 -0.090 RESID 22 (S): C 173.983 173.983 175.374 -1.391 RESID 22 (S): CA 60.893 60.893 60.652 0.241 RESID 22 (S): CB 63.170 63.170 62.882 0.288 RESID 22 (S): H 9.346 9.346 9.157 0.189 RESID 23 (Q): N 125.648 125.648 118.766 6.882 RESID 23 (Q): HA 4.400 4.400 4.591 -0.191 RESID 23 (Q): C 176.486 176.486 175.857 0.629 RESID 23 (Q): CA 57.309 57.309 55.822 1.487 RESID 23 (Q): CB 29.870 29.870 30.508 -0.638 RESID 23 (Q): H 9.560 9.560 8.013 1.547 RESID 24 (C): N 117.093 117.093 115.620 1.473 RESID 24 (C): HA 4.895 4.895 4.715 0.180 RESID 24 (C): C 177.193 177.193 175.064 2.129 RESID 24 (C): CA 58.965 58.965 58.307 0.658 RESID 24 (C): CB 32.723 32.723 31.629 1.094 RESID 24 (C): H 8.514 8.514 7.853 0.661 RESID 25 (G): N 112.635 112.635 109.955 2.680 RESID 25 (G): C 173.584 173.584 174.397 -0.813 RESID 25 (G): CA 46.280 46.280 45.745 0.535 RESID 25 (G): H 7.795 7.795 8.590 -0.795 RESID 26 (I): N 121.921 121.921 119.676 2.245 RESID 26 (I): HA 4.095 4.095 4.429 -0.334 RESID 26 (I): C 173.868 173.868 174.283 -0.415 RESID 26 (I): CA 62.686 62.686 59.637 3.049 RESID 26 (I): CB 38.435 38.435 40.496 -2.061 RESID 26 (I): H 8.111 8.111 7.765 0.346 RESID 27 (L): N 124.429 124.429 127.488 -3.059 RESID 27 (L): HA 4.459 4.459 5.135 -0.676 RESID 27 (L): C 176.643 176.643 175.782 0.861 RESID 27 (L): CA 54.371 54.371 53.889 0.482 RESID 27 (L): CB 43.517 43.517 43.944 -0.427 RESID 27 (L): H 7.961 7.961 8.296 -0.335 RESID 28 (L): N 125.778 125.778 124.025 1.753 RESID 28 (L): HA 4.924 4.924 5.016 -0.092 RESID 28 (L): CA 51.921 51.921 51.495 0.426 RESID 28 (L): CB 46.326 46.326 44.218 2.108 RESID 28 (L): H 8.847 8.847 8.565 0.282 RESID 29 (P): HA 4.714 4.714 4.686 0.028 RESID 29 (P): C 178.244 178.244 177.850 0.394 RESID 29 (P): CA 62.424 62.424 65.158 -2.734 RESID 29 (P): CB 33.239 33.239 32.550 0.689 RESID 30 (L): N 124.813 124.813 114.418 10.395 RESID 30 (L): HA 4.078 4.078 4.637 -0.559 RESID 30 (L): CA 59.748 59.748 56.309 3.438 RESID 30 (L): CB 39.913 39.913 40.739 -0.826 RESID 30 (L): H 8.889 8.889 7.776 1.113 RESID 31 (P): HA 4.354 4.354 4.479 -0.125 RESID 31 (P): C 178.305 178.305 178.811 -0.506 RESID 31 (P): CA 65.870 65.870 65.170 0.700 RESID 31 (P): CB 31.742 31.742 31.609 0.133 RESID 32 (I): N 110.885 110.885 119.488 -8.603 RESID 32 (I): HA 4.504 4.504 3.909 0.595 RESID 32 (I): C 177.366 177.366 177.993 -0.627 RESID 32 (I): CA 60.981 60.981 63.444 -2.463 RESID 32 (I): CB 38.468 38.468 36.930 1.538 RESID 32 (I): H 7.289 7.289 7.840 -0.551 RESID 33 (L): N 124.452 124.452 120.636 3.816 RESID 33 (L): HA 3.999 3.999 3.999 0.000 RESID 33 (L): C 178.588 178.588 177.434 1.154 RESID 33 (L): CA 58.528 58.528 57.661 0.867 RESID 33 (L): CB 41.641 41.641 41.337 0.304 RESID 33 (L): H 8.132 8.132 8.187 -0.055 RESID 34 (N): N 117.092 117.092 117.122 -0.030 RESID 34 (N): HA 4.438 4.438 4.289 0.149 RESID 34 (N): C 177.791 177.791 177.238 0.553 RESID 34 (N): CA 57.101 57.101 56.960 0.141 RESID 34 (N): CB 37.642 37.642 38.330 -0.688 RESID 34 (N): H 8.708 8.708 7.863 0.845 RESID 35 (Q): N 118.707 118.707 119.609 -0.902 RESID 35 (Q): HA 4.190 4.190 3.993 0.197 RESID 35 (Q): C 178.483 178.483 178.129 0.354 RESID 35 (Q): CA 58.552 58.552 59.037 -0.485 RESID 35 (Q): CB 28.608 28.608 28.682 -0.074 RESID 35 (Q): H 8.118 8.118 7.803 0.315 RESID 36 (H): N 118.674 118.674 120.125 -1.451 RESID 36 (H): HA 4.280 4.280 4.203 0.077 RESID 36 (H): C 177.431 177.431 177.736 -0.305 RESID 36 (H): CA 59.949 59.949 60.204 -0.255 RESID 36 (H): CB 28.673 28.673 29.899 -1.226 RESID 36 (H): H 8.036 8.036 7.671 0.365 RESID 37 (Q): N 118.973 118.973 117.225 1.748 RESID 37 (Q): HA 4.068 4.068 4.021 0.047 RESID 37 (Q): C 177.499 177.499 178.839 -1.340 RESID 37 (Q): CA 59.987 59.987 59.017 0.970 RESID 37 (Q): CB 30.456 30.456 28.168 2.288 RESID 37 (Q): H 9.230 9.230 8.712 0.518 RESID 38 (E): N 117.628 117.628 119.544 -1.916 RESID 38 (E): HA 4.065 4.065 4.057 0.008 RESID 38 (E): C 178.495 178.495 179.003 -0.508 RESID 38 (E): CA 59.380 59.380 59.371 0.009 RESID 38 (E): CB 29.625 29.625 29.419 0.206 RESID 38 (E): H 7.964 7.964 8.015 -0.051 RESID 39 (K): N 117.698 117.698 120.144 -2.446 RESID 39 (K): HA 4.269 4.269 4.185 0.084 RESID 39 (K): C 176.738 176.738 178.833 -2.095 RESID 39 (K): CA 57.514 57.514 58.955 -1.441 RESID 39 (K): CB 32.832 32.832 32.352 0.480 RESID 39 (K): H 7.020 7.020 7.738 -0.718 RESID 40 (C): N 124.171 124.171 119.160 5.011 RESID 40 (C): HA 3.765 3.765 4.128 -0.363 RESID 40 (C): C 178.133 178.133 176.916 1.217 RESID 40 (C): CA 63.295 63.295 62.679 0.616 RESID 40 (C): CB 29.413 29.413 25.748 3.665 RESID 40 (C): H 8.126 8.126 8.537 -0.411 RESID 41 (R): N 119.660 119.660 120.125 -0.465 RESID 41 (R): HA 4.107 4.107 3.989 0.118 RESID 41 (R): C 177.886 177.886 177.921 -0.035 RESID 41 (R): CA 58.166 58.166 59.807 -1.641 RESID 41 (R): CB 30.563 30.563 30.024 0.539 RESID 41 (R): H 8.381 8.381 7.825 0.556 RESID 42 (W): N 121.625 121.625 121.783 -0.158 RESID 42 (W): HA 4.385 4.385 4.300 0.085 RESID 42 (W): C 178.302 178.302 178.425 -0.123 RESID 42 (W): CA 60.137 60.137 61.236 -1.099 RESID 42 (W): CB 29.325 29.325 29.474 -0.149 RESID 42 (W): H 7.811 7.811 8.266 -0.455 RESID 43 (L): N 122.158 122.158 120.476 1.682 RESID 43 (L): HA 3.923 3.923 3.897 0.026 RESID 43 (L): C 178.529 178.529 178.971 -0.442 RESID 43 (L): CA 56.747 56.747 57.925 -1.178 RESID 43 (L): CB 42.198 42.198 41.063 1.135 RESID 43 (L): H 8.483 8.483 8.679 -0.196 RESID 44 (A): N 121.923 121.923 120.499 1.424 RESID 44 (A): HA 4.121 4.121 3.936 0.185 RESID 44 (A): C 179.065 179.065 179.118 -0.053 RESID 44 (A): CA 53.885 53.885 54.848 -0.963 RESID 44 (A): CB 18.771 18.771 18.336 0.435 RESID 44 (A): H 7.846 7.846 8.226 -0.380 RESID 45 (S): N 113.586 113.586 112.259 1.327 RESID 45 (S): HA 4.341 4.341 4.155 0.186 RESID 45 (S): C 175.670 175.670 176.079 -0.409 RESID 45 (S): CA 59.448 59.448 60.559 -1.111 RESID 45 (S): CB 63.658 63.658 63.343 0.315 RESID 45 (S): H 7.996 7.996 8.059 -0.063 RESID 46 (S): N 117.311 117.311 115.779 1.532 RESID 46 (S): HA 4.239 4.239 3.999 0.240 RESID 46 (S): C 175.125 175.125 176.008 -0.883 RESID 46 (S): CA 59.437 59.437 60.074 -0.637 RESID 46 (S): CB 63.378 63.378 62.733 0.645 RESID 46 (S): H 8.082 8.082 7.699 0.383 RESID 47 (K): N 121.877 121.877 123.297 -1.420 RESID 47 (K): HA 4.238 4.238 4.192 0.046 RESID 47 (K): C 177.311 177.311 177.244 0.067 RESID 47 (K): CA 56.840 56.840 55.275 1.565 RESID 47 (K): CB 32.644 32.644 31.311 1.333 RESID 47 (K): H 7.908 7.908 7.823 0.085 RESID 48 (G): N 108.912 108.912 108.812 0.100 RESID 48 (G): C 174.353 174.353 174.623 -0.270 RESID 48 (G): CA 45.487 45.487 46.040 -0.553 RESID 48 (G): H 8.184 8.184 7.792 0.392 RESID 49 (K): N 120.301 120.301 121.189 -0.888 RESID 49 (K): HA 4.302 4.302 4.355 -0.053 RESID 49 (K): C 176.616 176.616 176.247 0.369 RESID 49 (K): CA 56.109 56.109 55.541 0.568 RESID 49 (K): CB 32.962 32.962 32.790 0.172 RESID 49 (K): H 8.031 8.031 7.835 0.196 RESID 50 (Q): N 121.384 121.384 122.463 -1.079 RESID 50 (Q): HA 4.309 4.309 4.180 0.129 RESID 50 (Q): C 176.066 176.066 175.292 0.774 RESID 50 (Q): CA 55.995 55.995 55.311 0.684 RESID 50 (Q): CB 29.513 29.513 29.270 0.243 RESID 50 (Q): H 8.392 8.392 8.522 -0.130 RESID 51 (V): N 122.558 122.558 117.042 5.516 RESID 51 (V): HA 4.086 4.086 4.248 -0.162 RESID 51 (V): C 176.076 176.076 175.382 0.694 RESID 51 (V): CA 62.525 62.525 60.657 1.868 RESID 51 (V): CB 32.771 32.771 32.635 0.136 RESID 51 (V): H 8.298 8.298 8.063 0.235 RESID 52 (R): N 125.087 125.087 120.507 4.580 RESID 52 (R): HA 4.301 4.301 4.503 -0.202 RESID 52 (R): C 175.496 175.496 174.973 0.523 RESID 52 (R): CA 55.931 55.931 55.981 -0.050 RESID 52 (R): CB 31.021 31.021 30.515 0.506 RESID 52 (R): H 8.439 8.439 8.822 -0.383 RESID 53 (N): N 120.409 120.409 116.317 4.092 RESID 53 (N): HA 4.660 4.660 4.843 -0.183 RESID 53 (N): C 174.667 174.667 173.724 0.943 RESID 53 (N): CA 53.181 53.181 52.486 0.695 RESID 53 (N): CB 39.165 39.165 39.573 -0.408 RESID 53 (N): H 8.417 8.417 7.863 0.554 RESID 54 (F): N 120.884 120.884 118.025 2.859 RESID 54 (F): HA 4.672 4.672 4.760 -0.088 RESID 54 (F): C 174.918 174.918 174.772 0.146 RESID 54 (F): CA 57.795 57.795 57.584 0.211 RESID 54 (F): CB 39.661 39.661 40.490 -0.829 RESID 54 (F): H 8.277 8.277 8.482 -0.205 N HA C CA CB H RESID 3 (E): 0.479 -0.444 0.267 1.416 1.908 0.286 RESID 4 (F): -2.300 0.319 -0.433 -0.491 0.252 0.088 RESID 5 (T): -1.359 -0.051 0.137 -0.922 0.571 0.114 RESID 6 (S): 2.552 -0.258 1.631 1.059 -0.031 -0.239 RESID 7 (S): -0.777 -0.022 ----- 0.042 -0.408 -0.112 RESID 8 (P): ----- -0.149 1.112 0.762 -0.102 ----- RESID 9 (R): 0.262 -0.127 1.216 0.513 0.133 0.130 RESID 10 (G): 1.522 ----- 1.226 1.003 ----- 0.188 RESID 11 (D): -0.092 -0.178 0.515 0.376 -0.610 0.230 RESID 12 (K): 3.445 -0.559 1.881 1.761 -2.141 0.003 RESID 13 (A): 0.176 -0.181 0.814 -1.121 0.545 -0.498 RESID 14 (A): 4.167 0.282 2.233 0.698 1.874 -0.030 RESID 15 (Y): -0.813 -0.319 0.320 2.336 0.252 -0.037 RESID 16 (D): 0.217 0.312 -0.205 -0.596 1.092 -0.537 RESID 17 (I): 3.412 -0.188 -0.172 -0.965 -0.722 -0.017 RESID 18 (L): 7.043 -0.199 1.667 0.651 -1.721 0.793 RESID 19 (R): 1.211 -0.192 -0.186 -0.353 0.691 -0.083 RESID 20 (R): -2.085 -0.373 1.828 0.764 -0.099 0.007 RESID 21 (C): 3.671 -0.278 2.670 1.998 2.863 0.578 RESID 22 (S): 5.113 -0.090 -1.391 0.241 0.288 0.189 RESID 23 (Q): 6.882 -0.191 0.629 1.487 -0.638 1.547 RESID 24 (C): 1.473 0.180 2.129 0.658 1.094 0.661 RESID 25 (G): 2.680 ----- -0.813 0.535 ----- -0.795 RESID 26 (I): 2.245 -0.334 -0.415 3.049 -2.061 0.346 RESID 27 (L): -3.059 -0.676 0.861 0.482 -0.427 -0.335 RESID 28 (L): 1.753 -0.092 ----- 0.426 2.108 0.282 RESID 29 (P): ----- 0.028 0.394 -2.734 0.689 ----- RESID 30 (L): 10.395 -0.559 ----- 3.438 -0.826 1.113 RESID 31 (P): ----- -0.125 -0.506 0.700 0.133 ----- RESID 32 (I): -8.603 0.595 -0.627 -2.463 1.538 -0.551 RESID 33 (L): 3.816 0.000 1.154 0.867 0.304 -0.055 RESID 34 (N): -0.030 0.149 0.553 0.141 -0.688 0.845 RESID 35 (Q): -0.902 0.197 0.354 -0.485 -0.074 0.315 RESID 36 (H): -1.451 0.077 -0.305 -0.255 -1.226 0.365 RESID 37 (Q): 1.748 0.047 -1.340 0.970 2.288 0.518 RESID 38 (E): -1.916 0.008 -0.508 0.009 0.206 -0.051 RESID 39 (K): -2.446 0.084 -2.095 -1.441 0.480 -0.718 RESID 40 (C): 5.011 -0.363 1.217 0.616 3.665 -0.411 RESID 41 (R): -0.465 0.118 -0.035 -1.641 0.539 0.556 RESID 42 (W): -0.158 0.085 -0.123 -1.099 -0.149 -0.455 RESID 43 (L): 1.682 0.026 -0.442 -1.178 1.135 -0.196 RESID 44 (A): 1.424 0.185 -0.053 -0.963 0.435 -0.380 RESID 45 (S): 1.327 0.186 -0.409 -1.111 0.315 -0.063 RESID 46 (S): 1.532 0.240 -0.883 -0.637 0.645 0.383 RESID 47 (K): -1.420 0.046 0.067 1.565 1.333 0.085 RESID 48 (G): 0.100 ----- -0.270 -0.553 ----- 0.392 RESID 49 (K): -0.888 -0.053 0.369 0.568 0.172 0.196 RESID 50 (Q): -1.079 0.129 0.774 0.684 0.243 -0.130 RESID 51 (V): 5.516 -0.162 0.694 1.868 0.136 0.235 RESID 52 (R): 4.580 -0.202 0.523 -0.050 0.506 -0.383 RESID 53 (N): 4.092 -0.183 0.943 0.695 -0.408 0.554 RESID 54 (F): 2.859 -0.088 0.146 0.211 -0.829 -0.205 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 49 Average Difference: -1.276 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 56 Average Difference: 0.039 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 50 Average Difference: -0.361 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 53 Average Difference: -0.265 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 50 Average Difference: -0.289 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 49 Average Difference: -0.096 +/- 0.461 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.463 0.011 RESID 2 (S): C 174.533 174.533 174.127 0.406 RESID 2 (S): CA 58.351 58.351 57.543 0.808 RESID 2 (S): CB 63.851 63.851 64.088 -0.236 RESID 3 (E): N 123.130 123.130 119.975 3.155 RESID 3 (E): HA 4.236 4.236 4.121 0.115 RESID 3 (E): C 176.326 176.326 174.932 1.394 RESID 3 (E): CA 57.082 57.082 56.762 0.320 RESID 3 (E): CB 29.955 29.955 29.984 -0.029 RESID 3 (E): H 8.805 8.805 8.202 0.603 RESID 4 (F): N 120.886 120.886 120.348 0.538 RESID 4 (F): HA 4.709 4.709 4.786 -0.077 RESID 4 (F): C 176.013 176.013 176.934 -0.921 RESID 4 (F): CA 57.875 57.875 57.423 0.452 RESID 4 (F): CB 39.610 39.610 40.599 -0.989 RESID 4 (F): H 8.367 8.367 8.364 0.003 RESID 5 (T): N 116.070 116.070 116.090 -0.020 RESID 5 (T): HA 4.345 4.345 4.307 0.038 RESID 5 (T): C 174.189 174.189 174.888 -0.699 RESID 5 (T): CA 61.653 61.653 63.770 -2.117 RESID 5 (T): CB 69.973 69.973 69.162 0.811 RESID 5 (T): H 8.079 8.079 8.568 -0.489 RESID 6 (S): N 118.234 118.234 114.741 3.493 RESID 6 (S): HA 4.472 4.472 4.602 -0.130 RESID 6 (S): C 174.205 174.205 173.257 0.948 RESID 6 (S): CA 58.312 58.312 57.648 0.664 RESID 6 (S): CB 63.812 63.812 64.756 -0.944 RESID 6 (S): H 8.307 8.307 7.860 0.447 RESID 7 (S): N 118.827 118.827 118.423 0.404 RESID 7 (S): HA 4.768 4.768 4.787 -0.019 RESID 7 (S): CA 56.540 56.540 56.504 0.036 RESID 7 (S): CB 63.496 63.496 63.200 0.296 RESID 7 (S): H 8.351 8.351 8.230 0.121 RESID 8 (P): HA 4.410 4.410 4.328 0.082 RESID 8 (P): C 177.219 177.219 176.468 0.751 RESID 8 (P): CA 63.515 63.515 63.342 0.173 RESID 8 (P): CB 32.121 32.121 31.816 0.305 RESID 9 (R): N 120.954 120.954 117.714 3.240 RESID 9 (R): HA 4.312 4.312 4.053 0.259 RESID 9 (R): C 177.116 177.116 175.590 1.526 RESID 9 (R): CA 56.315 56.315 56.346 -0.031 RESID 9 (R): CB 30.997 30.997 28.390 2.607 RESID 9 (R): H 8.474 8.474 8.199 0.275 RESID 10 (G): N 109.733 109.733 106.560 3.173 RESID 10 (G): C 174.092 174.092 173.069 1.023 RESID 10 (G): CA 45.488 45.488 45.088 0.400 RESID 10 (G): H 8.390 8.390 7.955 0.435 RESID 11 (D): N 120.653 120.653 120.809 -0.156 RESID 11 (D): HA 4.598 4.598 4.808 -0.210 RESID 11 (D): C 176.751 176.751 175.256 1.495 RESID 11 (D): CA 54.505 54.505 54.162 0.343 RESID 11 (D): CB 41.212 41.212 41.162 0.050 RESID 11 (D): H 8.327 8.327 8.478 -0.151 RESID 12 (K): N 121.545 121.545 122.078 -0.533 RESID 12 (K): HA 4.245 4.245 4.446 -0.201 RESID 12 (K): C 177.091 177.091 176.709 0.382 RESID 12 (K): CA 57.093 57.093 56.205 0.888 RESID 12 (K): CB 32.742 32.742 34.023 -1.281 RESID 12 (K): H 8.297 8.297 8.057 0.240 RESID 13 (A): N 124.017 124.017 126.732 -2.715 RESID 13 (A): HA 4.235 4.235 4.459 -0.224 RESID 13 (A): C 178.328 178.328 178.829 -0.501 RESID 13 (A): CA 53.169 53.169 52.966 0.203 RESID 13 (A): CB 19.004 19.004 19.139 -0.135 RESID 13 (A): H 8.300 8.300 8.588 -0.288 RESID 14 (A): N 122.114 122.114 121.557 0.557 RESID 14 (A): HA 4.208 4.208 4.102 0.106 RESID 14 (A): C 178.028 178.028 178.278 -0.250 RESID 14 (A): CA 53.302 53.302 54.093 -0.791 RESID 14 (A): CB 18.988 18.988 18.068 0.920 RESID 14 (A): H 8.088 8.088 8.102 -0.014 RESID 15 (Y): N 116.555 116.555 114.914 1.641 RESID 15 (Y): HA 4.296 4.296 4.465 -0.169 RESID 15 (Y): C 175.552 175.552 176.775 -1.223 RESID 15 (Y): CA 58.998 58.998 58.502 0.496 RESID 15 (Y): CB 38.475 38.475 37.790 0.685 RESID 15 (Y): H 7.894 7.894 7.541 0.353 RESID 16 (D): N 118.857 118.857 118.911 -0.054 RESID 16 (D): HA 4.613 4.613 4.555 0.058 RESID 16 (D): C 175.901 175.901 177.154 -1.253 RESID 16 (D): CA 54.563 54.563 56.648 -2.085 RESID 16 (D): CB 41.204 41.204 41.088 0.116 RESID 16 (D): H 8.061 8.061 7.753 0.308 RESID 17 (I): N 120.990 120.990 119.972 1.018 RESID 17 (I): HA 4.103 4.103 3.993 0.110 RESID 17 (I): C 174.638 174.638 175.656 -1.018 RESID 17 (I): CA 61.095 61.095 61.854 -0.759 RESID 17 (I): CB 38.344 38.344 38.474 -0.130 RESID 17 (I): H 7.735 7.735 7.665 0.070 RESID 18 (L): N 125.553 125.553 119.980 5.573 RESID 18 (L): HA 4.790 4.790 4.263 0.527 RESID 18 (L): C 177.166 177.166 176.412 0.754 RESID 18 (L): CA 53.797 53.797 55.470 -1.673 RESID 18 (L): CB 43.694 43.694 42.366 1.328 RESID 18 (L): H 8.259 8.259 7.575 0.684 RESID 19 (R): N 123.113 123.113 119.747 3.366 RESID 19 (R): HA 4.539 4.539 4.671 -0.132 RESID 19 (R): C 173.848 173.848 174.389 -0.541 RESID 19 (R): CA 53.838 53.838 54.388 -0.550 RESID 19 (R): CB 34.883 34.883 34.137 0.746 RESID 19 (R): H 8.981 8.981 8.998 -0.017 RESID 20 (R): N 121.118 121.118 120.624 0.494 RESID 20 (R): HA 4.905 4.905 5.379 -0.474 RESID 20 (R): C 177.030 177.030 175.194 1.836 RESID 20 (R): CA 55.207 55.207 54.383 0.824 RESID 20 (R): CB 31.916 31.916 33.570 -1.654 RESID 20 (R): H 8.369 8.369 8.376 -0.007 RESID 21 (C): N 126.392 126.392 121.599 4.793 RESID 21 (C): HA 4.463 4.463 4.828 -0.365 RESID 21 (C): C 178.405 178.405 175.570 2.835 RESID 21 (C): CA 59.826 59.826 58.155 1.671 RESID 21 (C): CB 30.912 30.912 28.978 1.934 RESID 21 (C): H 8.789 8.789 8.586 0.203 RESID 22 (S): N 128.050 128.050 123.876 4.174 RESID 22 (S): HA 4.152 4.152 4.304 -0.152 RESID 22 (S): C 173.983 173.983 174.928 -0.945 RESID 22 (S): CA 60.893 60.893 60.815 0.078 RESID 22 (S): CB 63.170 63.170 62.831 0.339 RESID 22 (S): H 9.346 9.346 9.100 0.246 RESID 23 (Q): N 125.648 125.648 116.761 8.887 RESID 23 (Q): HA 4.400 4.400 4.532 -0.132 RESID 23 (Q): C 176.486 176.486 176.263 0.223 RESID 23 (Q): CA 57.309 57.309 56.133 1.176 RESID 23 (Q): CB 29.870 29.870 29.537 0.333 RESID 23 (Q): H 9.560 9.560 8.186 1.374 RESID 24 (C): N 117.093 117.093 117.618 -0.525 RESID 24 (C): HA 4.895 4.895 5.008 -0.113 RESID 24 (C): C 177.193 177.193 176.312 0.881 RESID 24 (C): CA 58.965 58.965 59.274 -0.309 RESID 24 (C): CB 32.723 32.723 30.958 1.765 RESID 24 (C): H 8.514 8.514 8.296 0.218 RESID 25 (G): N 112.635 112.635 110.054 2.581 RESID 25 (G): C 173.584 173.584 174.299 -0.715 RESID 25 (G): CA 46.280 46.280 45.946 0.334 RESID 25 (G): H 7.795 7.795 8.403 -0.608 RESID 26 (I): N 121.921 121.921 120.667 1.254 RESID 26 (I): HA 4.095 4.095 4.166 -0.071 RESID 26 (I): C 173.868 173.868 174.682 -0.814 RESID 26 (I): CA 62.686 62.686 60.418 2.268 RESID 26 (I): CB 38.435 38.435 39.103 -0.668 RESID 26 (I): H 8.111 8.111 7.633 0.478 RESID 27 (L): N 124.429 124.429 127.391 -2.962 RESID 27 (L): HA 4.459 4.459 5.230 -0.771 RESID 27 (L): C 176.643 176.643 175.872 0.771 RESID 27 (L): CA 54.371 54.371 53.843 0.527 RESID 27 (L): CB 43.517 43.517 44.124 -0.607 RESID 27 (L): H 7.961 7.961 8.239 -0.278 RESID 28 (L): N 125.778 125.778 123.235 2.543 RESID 28 (L): HA 4.924 4.924 5.001 -0.077 RESID 28 (L): CA 51.921 51.921 51.635 0.287 RESID 28 (L): CB 46.326 46.326 44.458 1.868 RESID 28 (L): H 8.847 8.847 8.728 0.119 RESID 29 (P): HA 4.714 4.714 4.409 0.305 RESID 29 (P): C 178.244 178.244 177.880 0.364 RESID 29 (P): CA 62.424 62.424 65.350 -2.925 RESID 29 (P): CB 33.239 33.239 32.578 0.661 RESID 30 (L): N 124.813 124.813 114.540 10.273 RESID 30 (L): HA 4.078 4.078 4.628 -0.550 RESID 30 (L): CA 59.748 59.748 56.613 3.135 RESID 30 (L): CB 39.913 39.913 40.716 -0.803 RESID 30 (L): H 8.889 8.889 7.737 1.152 RESID 31 (P): HA 4.354 4.354 4.725 -0.371 RESID 31 (P): C 178.305 178.305 179.031 -0.726 RESID 31 (P): CA 65.870 65.870 64.894 0.976 RESID 31 (P): CB 31.742 31.742 31.589 0.153 RESID 32 (I): N 110.885 110.885 119.410 -8.525 RESID 32 (I): HA 4.504 4.504 3.913 0.591 RESID 32 (I): C 177.366 177.366 178.115 -0.749 RESID 32 (I): CA 60.981 60.981 63.276 -2.295 RESID 32 (I): CB 38.468 38.468 36.995 1.474 RESID 32 (I): H 7.289 7.289 7.804 -0.515 RESID 33 (L): N 124.452 124.452 120.733 3.719 RESID 33 (L): HA 3.999 3.999 4.060 -0.061 RESID 33 (L): C 178.588 178.588 177.540 1.048 RESID 33 (L): CA 58.528 58.528 57.796 0.732 RESID 33 (L): CB 41.641 41.641 41.525 0.116 RESID 33 (L): H 8.132 8.132 8.190 -0.058 RESID 34 (N): N 117.092 117.092 117.402 -0.310 RESID 34 (N): HA 4.438 4.438 4.279 0.159 RESID 34 (N): C 177.791 177.791 177.336 0.455 RESID 34 (N): CA 57.101 57.101 57.186 -0.085 RESID 34 (N): CB 37.642 37.642 38.050 -0.408 RESID 34 (N): H 8.708 8.708 7.844 0.864 RESID 35 (Q): N 118.707 118.707 119.421 -0.714 RESID 35 (Q): HA 4.190 4.190 3.983 0.207 RESID 35 (Q): C 178.483 178.483 178.218 0.265 RESID 35 (Q): CA 58.552 58.552 59.063 -0.511 RESID 35 (Q): CB 28.608 28.608 28.770 -0.162 RESID 35 (Q): H 8.118 8.118 7.787 0.331 RESID 36 (H): N 118.674 118.674 119.360 -0.686 RESID 36 (H): HA 4.280 4.280 4.248 0.032 RESID 36 (H): C 177.431 177.431 177.432 -0.001 RESID 36 (H): CA 59.949 59.949 60.133 -0.183 RESID 36 (H): CB 28.673 28.673 29.950 -1.276 RESID 36 (H): H 8.036 8.036 7.696 0.340 RESID 37 (Q): N 118.973 118.973 118.745 0.228 RESID 37 (Q): HA 4.068 4.068 4.035 0.033 RESID 37 (Q): C 177.499 177.499 178.398 -0.899 RESID 37 (Q): CA 59.987 59.987 59.614 0.374 RESID 37 (Q): CB 30.456 30.456 28.729 1.728 RESID 37 (Q): H 9.230 9.230 8.701 0.529 RESID 38 (E): N 117.628 117.628 118.951 -1.323 RESID 38 (E): HA 4.065 4.065 4.013 0.052 RESID 38 (E): C 178.495 178.495 178.839 -0.344 RESID 38 (E): CA 59.380 59.380 59.131 0.249 RESID 38 (E): CB 29.625 29.625 29.355 0.270 RESID 38 (E): H 7.964 7.964 8.188 -0.224 RESID 39 (K): N 117.698 117.698 121.194 -3.496 RESID 39 (K): HA 4.269 4.269 4.098 0.171 RESID 39 (K): C 176.738 176.738 178.713 -1.975 RESID 39 (K): CA 57.514 57.514 58.739 -1.225 RESID 39 (K): CB 32.832 32.832 31.995 0.837 RESID 39 (K): H 7.020 7.020 7.731 -0.711 RESID 40 (C): N 124.171 124.171 118.545 5.626 RESID 40 (C): HA 3.765 3.765 4.184 -0.419 RESID 40 (C): C 178.133 178.133 177.227 0.906 RESID 40 (C): CA 63.295 63.295 63.347 -0.052 RESID 40 (C): CB 29.413 29.413 25.680 3.733 RESID 40 (C): H 8.126 8.126 8.216 -0.090 RESID 41 (R): N 119.660 119.660 119.879 -0.219 RESID 41 (R): HA 4.107 4.107 4.068 0.039 RESID 41 (R): C 177.886 177.886 177.938 -0.052 RESID 41 (R): CA 58.166 58.166 59.002 -0.836 RESID 41 (R): CB 30.563 30.563 29.771 0.792 RESID 41 (R): H 8.381 8.381 7.998 0.383 RESID 42 (W): N 121.625 121.625 121.945 -0.320 RESID 42 (W): HA 4.385 4.385 4.381 0.004 RESID 42 (W): C 178.302 178.302 179.035 -0.733 RESID 42 (W): CA 60.137 60.137 61.392 -1.255 RESID 42 (W): CB 29.325 29.325 29.336 -0.011 RESID 42 (W): H 7.811 7.811 8.544 -0.733 RESID 43 (L): N 122.158 122.158 118.986 3.172 RESID 43 (L): HA 3.923 3.923 3.892 0.031 RESID 43 (L): C 178.529 178.529 179.104 -0.575 RESID 43 (L): CA 56.747 56.747 58.000 -1.253 RESID 43 (L): CB 42.198 42.198 41.753 0.445 RESID 43 (L): H 8.483 8.483 8.055 0.428 RESID 44 (A): N 121.923 121.923 121.701 0.222 RESID 44 (A): HA 4.121 4.121 3.933 0.188 RESID 44 (A): C 179.065 179.065 179.400 -0.335 RESID 44 (A): CA 53.885 53.885 55.074 -1.189 RESID 44 (A): CB 18.771 18.771 18.411 0.360 RESID 44 (A): H 7.846 7.846 8.090 -0.244 RESID 45 (S): N 113.586 113.586 113.470 0.116 RESID 45 (S): HA 4.341 4.341 4.149 0.192 RESID 45 (S): C 175.670 175.670 176.551 -0.881 RESID 45 (S): CA 59.448 59.448 60.938 -1.490 RESID 45 (S): CB 63.658 63.658 63.311 0.347 RESID 45 (S): H 7.996 7.996 8.489 -0.493 RESID 46 (S): N 117.311 117.311 117.309 0.002 RESID 46 (S): HA 4.239 4.239 4.078 0.161 RESID 46 (S): C 175.125 175.125 175.734 -0.609 RESID 46 (S): CA 59.437 59.437 60.753 -1.316 RESID 46 (S): CB 63.378 63.378 62.978 0.400 RESID 46 (S): H 8.082 8.082 7.787 0.295 RESID 47 (K): N 121.877 121.877 120.463 1.414 RESID 47 (K): HA 4.238 4.238 4.093 0.145 RESID 47 (K): C 177.311 177.311 178.336 -1.025 RESID 47 (K): CA 56.840 56.840 57.961 -1.121 RESID 47 (K): CB 32.644 32.644 32.887 -0.243 RESID 47 (K): H 7.908 7.908 7.882 0.026 RESID 48 (G): N 108.912 108.912 107.614 1.298 RESID 48 (G): C 174.353 174.353 175.198 -0.845 RESID 48 (G): CA 45.487 45.487 46.451 -0.964 RESID 48 (G): H 8.184 8.184 7.851 0.333 RESID 49 (K): N 120.301 120.301 126.901 -6.600 RESID 49 (K): HA 4.302 4.302 4.354 -0.052 RESID 49 (K): C 176.616 176.616 176.175 0.441 RESID 49 (K): CA 56.109 56.109 55.467 0.642 RESID 49 (K): CB 32.962 32.962 30.920 2.042 RESID 49 (K): H 8.031 8.031 7.981 0.050 RESID 50 (Q): N 121.384 121.384 121.835 -0.451 RESID 50 (Q): HA 4.309 4.309 4.209 0.100 RESID 50 (Q): C 176.066 176.066 176.958 -0.892 RESID 50 (Q): CA 55.995 55.995 56.176 -0.181 RESID 50 (Q): CB 29.513 29.513 29.419 0.094 RESID 50 (Q): H 8.392 8.392 7.757 0.635 RESID 51 (V): N 122.558 122.558 119.552 3.006 RESID 51 (V): HA 4.086 4.086 4.180 -0.094 RESID 51 (V): C 176.076 176.076 176.239 -0.163 RESID 51 (V): CA 62.525 62.525 63.858 -1.333 RESID 51 (V): CB 32.771 32.771 31.981 0.790 RESID 51 (V): H 8.298 8.298 8.348 -0.050 RESID 52 (R): N 125.087 125.087 115.156 9.931 RESID 52 (R): HA 4.301 4.301 3.956 0.345 RESID 52 (R): C 175.496 175.496 175.070 0.426 RESID 52 (R): CA 55.931 55.931 56.672 -0.741 RESID 52 (R): CB 31.021 31.021 28.650 2.371 RESID 52 (R): H 8.439 8.439 8.417 0.022 RESID 53 (N): N 120.409 120.409 116.557 3.852 RESID 53 (N): HA 4.660 4.660 4.364 0.296 RESID 53 (N): C 174.667 174.667 175.565 -0.898 RESID 53 (N): CA 53.181 53.181 53.473 -0.292 RESID 53 (N): CB 39.165 39.165 37.498 1.667 RESID 53 (N): H 8.417 8.417 8.303 0.114 RESID 54 (F): N 120.884 120.884 117.957 2.927 RESID 54 (F): HA 4.672 4.672 4.439 0.233 RESID 54 (F): C 174.918 174.918 176.466 -1.548 RESID 54 (F): CA 57.795 57.795 58.273 -0.478 RESID 54 (F): CB 39.661 39.661 38.978 0.683 RESID 54 (F): H 8.277 8.277 7.997 0.280 N HA C CA CB H RESID 3 (E): 3.155 0.115 1.394 0.320 -0.029 0.603 RESID 4 (F): 0.538 -0.077 -0.921 0.452 -0.989 0.003 RESID 5 (T): -0.020 0.038 -0.699 -2.117 0.811 -0.489 RESID 6 (S): 3.493 -0.130 0.948 0.664 -0.944 0.447 RESID 7 (S): 0.404 -0.019 ----- 0.036 0.296 0.121 RESID 8 (P): ----- 0.082 0.751 0.173 0.305 ----- RESID 9 (R): 3.240 0.259 1.526 -0.031 2.607 0.275 RESID 10 (G): 3.173 ----- 1.023 0.400 ----- 0.435 RESID 11 (D): -0.156 -0.210 1.495 0.343 0.050 -0.151 RESID 12 (K): -0.533 -0.201 0.382 0.888 -1.281 0.240 RESID 13 (A): -2.715 -0.224 -0.501 0.203 -0.135 -0.288 RESID 14 (A): 0.557 0.106 -0.250 -0.791 0.920 -0.014 RESID 15 (Y): 1.641 -0.169 -1.223 0.496 0.685 0.353 RESID 16 (D): -0.054 0.058 -1.253 -2.085 0.116 0.308 RESID 17 (I): 1.018 0.110 -1.018 -0.759 -0.130 0.070 RESID 18 (L): 5.573 0.527 0.754 -1.673 1.328 0.684 RESID 19 (R): 3.366 -0.132 -0.541 -0.550 0.746 -0.017 RESID 20 (R): 0.494 -0.474 1.836 0.824 -1.654 -0.007 RESID 21 (C): 4.793 -0.365 2.835 1.671 1.934 0.203 RESID 22 (S): 4.174 -0.152 -0.945 0.078 0.339 0.246 RESID 23 (Q): 8.887 -0.132 0.223 1.176 0.333 1.374 RESID 24 (C): -0.525 -0.113 0.881 -0.309 1.765 0.218 RESID 25 (G): 2.581 ----- -0.715 0.334 ----- -0.608 RESID 26 (I): 1.254 -0.071 -0.814 2.268 -0.668 0.478 RESID 27 (L): -2.962 -0.771 0.771 0.527 -0.607 -0.278 RESID 28 (L): 2.543 -0.077 ----- 0.287 1.868 0.119 RESID 29 (P): ----- 0.305 0.364 -2.925 0.661 ----- RESID 30 (L): 10.273 -0.550 ----- 3.135 -0.803 1.152 RESID 31 (P): ----- -0.371 -0.726 0.976 0.153 ----- RESID 32 (I): -8.525 0.591 -0.749 -2.295 1.474 -0.515 RESID 33 (L): 3.719 -0.061 1.048 0.732 0.116 -0.058 RESID 34 (N): -0.310 0.159 0.455 -0.085 -0.408 0.864 RESID 35 (Q): -0.714 0.207 0.265 -0.511 -0.162 0.331 RESID 36 (H): -0.686 0.032 -0.001 -0.183 -1.276 0.340 RESID 37 (Q): 0.228 0.033 -0.899 0.374 1.728 0.529 RESID 38 (E): -1.323 0.052 -0.344 0.249 0.270 -0.224 RESID 39 (K): -3.496 0.171 -1.975 -1.225 0.837 -0.711 RESID 40 (C): 5.626 -0.419 0.906 -0.052 3.733 -0.090 RESID 41 (R): -0.219 0.039 -0.052 -0.836 0.792 0.383 RESID 42 (W): -0.320 0.004 -0.733 -1.255 -0.011 -0.733 RESID 43 (L): 3.172 0.031 -0.575 -1.253 0.445 0.428 RESID 44 (A): 0.222 0.188 -0.335 -1.189 0.360 -0.244 RESID 45 (S): 0.116 0.192 -0.881 -1.490 0.347 -0.493 RESID 46 (S): 0.002 0.161 -0.609 -1.316 0.400 0.295 RESID 47 (K): 1.414 0.145 -1.025 -1.121 -0.243 0.026 RESID 48 (G): 1.298 ----- -0.845 -0.964 ----- 0.333 RESID 49 (K): -6.600 -0.052 0.441 0.642 2.042 0.050 RESID 50 (Q): -0.451 0.100 -0.892 -0.181 0.094 0.635 RESID 51 (V): 3.006 -0.094 -0.163 -1.333 0.790 -0.050 RESID 52 (R): 9.931 0.345 0.426 -0.741 2.371 0.022 RESID 53 (N): 3.852 0.296 -0.898 -0.292 1.667 0.114 RESID 54 (F): 2.927 0.233 -1.548 -0.478 0.683 0.280 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 49 Average Difference: -1.369 +/- 3.465 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 56 Average Difference: -0.024 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 50 Average Difference: 0.060 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 53 Average Difference: 0.188 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 50 Average Difference: -0.470 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 49 Average Difference: -0.143 +/- 0.432 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.652 -0.178 RESID 2 (S): C 174.533 174.533 173.438 1.095 RESID 2 (S): CA 58.351 58.351 58.146 0.205 RESID 2 (S): CB 63.851 63.851 63.669 0.182 RESID 3 (E): N 123.130 123.130 122.250 0.880 RESID 3 (E): HA 4.236 4.236 4.239 -0.003 RESID 3 (E): C 176.326 176.326 176.179 0.147 RESID 3 (E): CA 57.082 57.082 56.895 0.187 RESID 3 (E): CB 29.955 29.955 30.344 -0.389 RESID 3 (E): H 8.805 8.805 8.018 0.787 RESID 4 (F): N 120.886 120.886 128.321 -7.435 RESID 4 (F): HA 4.709 4.709 4.735 -0.026 RESID 4 (F): C 176.013 176.013 174.268 1.745 RESID 4 (F): CA 57.875 57.875 58.246 -0.371 RESID 4 (F): CB 39.610 39.610 39.437 0.173 RESID 4 (F): H 8.367 8.367 8.376 -0.009 RESID 5 (T): N 116.070 116.070 114.431 1.639 RESID 5 (T): HA 4.345 4.345 3.887 0.458 RESID 5 (T): C 174.189 174.189 174.469 -0.280 RESID 5 (T): CA 61.653 61.653 63.045 -1.392 RESID 5 (T): CB 69.973 69.973 68.019 1.954 RESID 5 (T): H 8.079 8.079 8.263 -0.184 RESID 6 (S): N 118.234 118.234 114.486 3.748 RESID 6 (S): HA 4.472 4.472 4.318 0.154 RESID 6 (S): C 174.205 174.205 175.196 -0.991 RESID 6 (S): CA 58.312 58.312 59.705 -1.393 RESID 6 (S): CB 63.812 63.812 63.580 0.232 RESID 6 (S): H 8.307 8.307 8.194 0.113 RESID 7 (S): N 118.827 118.827 114.927 3.900 RESID 7 (S): HA 4.768 4.768 4.665 0.103 RESID 7 (S): CA 56.540 56.540 55.879 0.661 RESID 7 (S): CB 63.496 63.496 63.692 -0.196 RESID 7 (S): H 8.351 8.351 7.522 0.829 RESID 8 (P): HA 4.410 4.410 4.622 -0.212 RESID 8 (P): C 177.219 177.219 175.947 1.272 RESID 8 (P): CA 63.515 63.515 62.846 0.669 RESID 8 (P): CB 32.121 32.121 32.491 -0.370 RESID 9 (R): N 120.954 120.954 119.148 1.806 RESID 9 (R): HA 4.312 4.312 4.498 -0.186 RESID 9 (R): C 177.116 177.116 175.304 1.812 RESID 9 (R): CA 56.315 56.315 56.233 0.082 RESID 9 (R): CB 30.997 30.997 32.221 -1.224 RESID 9 (R): H 8.474 8.474 8.310 0.164 RESID 10 (G): N 109.733 109.733 110.884 -1.151 RESID 10 (G): C 174.092 174.092 173.988 0.104 RESID 10 (G): CA 45.488 45.488 45.194 0.294 RESID 10 (G): H 8.390 8.390 8.583 -0.193 RESID 11 (D): N 120.653 120.653 119.750 0.903 RESID 11 (D): HA 4.598 4.598 4.718 -0.120 RESID 11 (D): C 176.751 176.751 175.633 1.118 RESID 11 (D): CA 54.505 54.505 54.286 0.219 RESID 11 (D): CB 41.212 41.212 41.607 -0.395 RESID 11 (D): H 8.327 8.327 8.118 0.209 RESID 12 (K): N 121.545 121.545 120.145 1.400 RESID 12 (K): HA 4.245 4.245 4.604 -0.359 RESID 12 (K): C 177.091 177.091 175.847 1.244 RESID 12 (K): CA 57.093 57.093 55.661 1.432 RESID 12 (K): CB 32.742 32.742 34.510 -1.768 RESID 12 (K): H 8.297 8.297 7.566 0.731 RESID 13 (A): N 124.017 124.017 126.716 -2.699 RESID 13 (A): HA 4.235 4.235 4.379 -0.144 RESID 13 (A): C 178.328 178.328 178.527 -0.199 RESID 13 (A): CA 53.169 53.169 53.801 -0.632 RESID 13 (A): CB 19.004 19.004 18.914 0.090 RESID 13 (A): H 8.300 8.300 8.691 -0.391 RESID 14 (A): N 122.114 122.114 122.892 -0.778 RESID 14 (A): HA 4.208 4.208 4.485 -0.277 RESID 14 (A): C 178.028 178.028 176.443 1.585 RESID 14 (A): CA 53.302 53.302 51.779 1.523 RESID 14 (A): CB 18.988 18.988 16.824 2.164 RESID 14 (A): H 8.088 8.088 8.507 -0.419 RESID 15 (Y): N 116.555 116.555 118.168 -1.613 RESID 15 (Y): HA 4.296 4.296 4.639 -0.343 RESID 15 (Y): C 175.552 175.552 175.744 -0.192 RESID 15 (Y): CA 58.998 58.998 57.638 1.360 RESID 15 (Y): CB 38.475 38.475 38.468 0.007 RESID 15 (Y): H 7.894 7.894 7.782 0.112 RESID 16 (D): N 118.857 118.857 120.444 -1.587 RESID 16 (D): HA 4.613 4.613 4.326 0.287 RESID 16 (D): C 175.901 175.901 177.298 -1.397 RESID 16 (D): CA 54.563 54.563 55.524 -0.961 RESID 16 (D): CB 41.204 41.204 40.926 0.278 RESID 16 (D): H 8.061 8.061 8.142 -0.081 RESID 17 (I): N 120.990 120.990 119.032 1.958 RESID 17 (I): HA 4.103 4.103 3.971 0.132 RESID 17 (I): C 174.638 174.638 175.468 -0.830 RESID 17 (I): CA 61.095 61.095 62.017 -0.923 RESID 17 (I): CB 38.344 38.344 38.099 0.245 RESID 17 (I): H 7.735 7.735 7.611 0.124 RESID 18 (L): N 125.553 125.553 119.595 5.958 RESID 18 (L): HA 4.790 4.790 4.334 0.456 RESID 18 (L): C 177.166 177.166 176.653 0.513 RESID 18 (L): CA 53.797 53.797 55.406 -1.609 RESID 18 (L): CB 43.694 43.694 42.314 1.380 RESID 18 (L): H 8.259 8.259 7.610 0.649 RESID 19 (R): N 123.113 123.113 121.618 1.495 RESID 19 (R): HA 4.539 4.539 4.665 -0.126 RESID 19 (R): C 173.848 173.848 174.915 -1.067 RESID 19 (R): CA 53.838 53.838 54.380 -0.542 RESID 19 (R): CB 34.883 34.883 33.326 1.557 RESID 19 (R): H 8.981 8.981 8.861 0.120 RESID 20 (R): N 121.118 121.118 124.050 -2.932 RESID 20 (R): HA 4.905 4.905 5.181 -0.276 RESID 20 (R): C 177.030 177.030 175.786 1.244 RESID 20 (R): CA 55.207 55.207 55.040 0.167 RESID 20 (R): CB 31.916 31.916 32.353 -0.437 RESID 20 (R): H 8.369 8.369 8.457 -0.088 RESID 21 (C): N 126.392 126.392 124.353 2.039 RESID 21 (C): HA 4.463 4.463 4.744 -0.281 RESID 21 (C): C 178.405 178.405 175.959 2.446 RESID 21 (C): CA 59.826 59.826 57.629 2.197 RESID 21 (C): CB 30.912 30.912 27.892 3.020 RESID 21 (C): H 8.789 8.789 8.550 0.239 RESID 22 (S): N 128.050 128.050 123.505 4.545 RESID 22 (S): HA 4.152 4.152 4.315 -0.163 RESID 22 (S): C 173.983 173.983 174.965 -0.982 RESID 22 (S): CA 60.893 60.893 60.918 -0.025 RESID 22 (S): CB 63.170 63.170 63.002 0.168 RESID 22 (S): H 9.346 9.346 9.079 0.267 RESID 23 (Q): N 125.648 125.648 118.395 7.253 RESID 23 (Q): HA 4.400 4.400 4.533 -0.133 RESID 23 (Q): C 176.486 176.486 175.863 0.623 RESID 23 (Q): CA 57.309 57.309 56.101 1.208 RESID 23 (Q): CB 29.870 29.870 30.357 -0.487 RESID 23 (Q): H 9.560 9.560 8.018 1.542 RESID 24 (C): N 117.093 117.093 116.183 0.910 RESID 24 (C): HA 4.895 4.895 4.875 0.020 RESID 24 (C): C 177.193 177.193 175.524 1.669 RESID 24 (C): CA 58.965 58.965 58.139 0.826 RESID 24 (C): CB 32.723 32.723 30.300 2.423 RESID 24 (C): H 8.514 8.514 7.801 0.713 RESID 25 (G): N 112.635 112.635 109.112 3.523 RESID 25 (G): C 173.584 173.584 173.881 -0.297 RESID 25 (G): CA 46.280 46.280 45.484 0.796 RESID 25 (G): H 7.795 7.795 8.501 -0.706 RESID 26 (I): N 121.921 121.921 119.932 1.989 RESID 26 (I): HA 4.095 4.095 4.063 0.032 RESID 26 (I): C 173.868 173.868 174.400 -0.532 RESID 26 (I): CA 62.686 62.686 60.947 1.739 RESID 26 (I): CB 38.435 38.435 39.236 -0.800 RESID 26 (I): H 8.111 8.111 7.516 0.595 RESID 27 (L): N 124.429 124.429 125.989 -1.560 RESID 27 (L): HA 4.459 4.459 5.294 -0.835 RESID 27 (L): C 176.643 176.643 175.957 0.686 RESID 27 (L): CA 54.371 54.371 53.764 0.607 RESID 27 (L): CB 43.517 43.517 44.103 -0.586 RESID 27 (L): H 7.961 7.961 8.051 -0.090 RESID 28 (L): N 125.778 125.778 124.630 1.148 RESID 28 (L): HA 4.924 4.924 4.970 -0.046 RESID 28 (L): CA 51.921 51.921 51.393 0.528 RESID 28 (L): CB 46.326 46.326 43.293 3.033 RESID 28 (L): H 8.847 8.847 8.338 0.509 RESID 29 (P): HA 4.714 4.714 4.413 0.301 RESID 29 (P): C 178.244 178.244 177.076 1.168 RESID 29 (P): CA 62.424 62.424 65.751 -3.327 RESID 29 (P): CB 33.239 33.239 32.459 0.780 RESID 30 (L): N 124.813 124.813 114.764 10.049 RESID 30 (L): HA 4.078 4.078 4.711 -0.633 RESID 30 (L): CA 59.748 59.748 57.365 2.383 RESID 30 (L): CB 39.913 39.913 40.180 -0.267 RESID 30 (L): H 8.889 8.889 7.552 1.337 RESID 31 (P): HA 4.354 4.354 4.475 -0.121 RESID 31 (P): C 178.305 178.305 179.294 -0.989 RESID 31 (P): CA 65.870 65.870 65.465 0.405 RESID 31 (P): CB 31.742 31.742 31.455 0.287 RESID 32 (I): N 110.885 110.885 119.302 -8.417 RESID 32 (I): HA 4.504 4.504 3.898 0.606 RESID 32 (I): C 177.366 177.366 178.000 -0.634 RESID 32 (I): CA 60.981 60.981 63.459 -2.478 RESID 32 (I): CB 38.468 38.468 36.884 1.584 RESID 32 (I): H 7.289 7.289 7.790 -0.501 RESID 33 (L): N 124.452 124.452 120.297 4.155 RESID 33 (L): HA 3.999 3.999 4.026 -0.027 RESID 33 (L): C 178.588 178.588 177.622 0.966 RESID 33 (L): CA 58.528 58.528 57.939 0.589 RESID 33 (L): CB 41.641 41.641 41.510 0.131 RESID 33 (L): H 8.132 8.132 8.157 -0.025 RESID 34 (N): N 117.092 117.092 116.861 0.231 RESID 34 (N): HA 4.438 4.438 4.319 0.119 RESID 34 (N): C 177.791 177.791 177.304 0.487 RESID 34 (N): CA 57.101 57.101 56.431 0.671 RESID 34 (N): CB 37.642 37.642 38.174 -0.532 RESID 34 (N): H 8.708 8.708 7.778 0.930 RESID 35 (Q): N 118.707 118.707 119.113 -0.406 RESID 35 (Q): HA 4.190 4.190 4.019 0.171 RESID 35 (Q): C 178.483 178.483 178.219 0.264 RESID 35 (Q): CA 58.552 58.552 59.119 -0.567 RESID 35 (Q): CB 28.608 28.608 28.818 -0.210 RESID 35 (Q): H 8.118 8.118 7.719 0.399 RESID 36 (H): N 118.674 118.674 119.648 -0.974 RESID 36 (H): HA 4.280 4.280 4.197 0.083 RESID 36 (H): C 177.431 177.431 177.363 0.068 RESID 36 (H): CA 59.949 59.949 59.922 0.027 RESID 36 (H): CB 28.673 28.673 29.960 -1.288 RESID 36 (H): H 8.036 8.036 7.648 0.388 RESID 37 (Q): N 118.973 118.973 119.523 -0.550 RESID 37 (Q): HA 4.068 4.068 3.962 0.106 RESID 37 (Q): C 177.499 177.499 178.074 -0.575 RESID 37 (Q): CA 59.987 59.987 59.149 0.838 RESID 37 (Q): CB 30.456 30.456 28.480 1.976 RESID 37 (Q): H 9.230 9.230 8.781 0.449 RESID 38 (E): N 117.628 117.628 118.724 -1.096 RESID 38 (E): HA 4.065 4.065 4.014 0.051 RESID 38 (E): C 178.495 178.495 178.999 -0.504 RESID 38 (E): CA 59.380 59.380 59.148 0.232 RESID 38 (E): CB 29.625 29.625 29.141 0.484 RESID 38 (E): H 7.964 7.964 7.982 -0.018 RESID 39 (K): N 117.698 117.698 120.373 -2.675 RESID 39 (K): HA 4.269 4.269 4.174 0.095 RESID 39 (K): C 176.738 176.738 178.599 -1.861 RESID 39 (K): CA 57.514 57.514 58.610 -1.096 RESID 39 (K): CB 32.832 32.832 32.505 0.327 RESID 39 (K): H 7.020 7.020 7.480 -0.460 RESID 40 (C): N 124.171 124.171 120.060 4.111 RESID 40 (C): HA 3.765 3.765 4.059 -0.294 RESID 40 (C): C 178.133 178.133 177.259 0.874 RESID 40 (C): CA 63.295 63.295 62.321 0.974 RESID 40 (C): CB 29.413 29.413 25.618 3.795 RESID 40 (C): H 8.126 8.126 8.516 -0.390 RESID 41 (R): N 119.660 119.660 119.535 0.125 RESID 41 (R): HA 4.107 4.107 4.008 0.099 RESID 41 (R): C 177.886 177.886 178.700 -0.814 RESID 41 (R): CA 58.166 58.166 59.808 -1.642 RESID 41 (R): CB 30.563 30.563 29.589 0.974 RESID 41 (R): H 8.381 8.381 8.347 0.034 RESID 42 (W): N 121.625 121.625 121.780 -0.155 RESID 42 (W): HA 4.385 4.385 4.355 0.030 RESID 42 (W): C 178.302 178.302 178.609 -0.307 RESID 42 (W): CA 60.137 60.137 61.154 -1.017 RESID 42 (W): CB 29.325 29.325 29.449 -0.124 RESID 42 (W): H 7.811 7.811 8.212 -0.401 RESID 43 (L): N 122.158 122.158 120.958 1.200 RESID 43 (L): HA 3.923 3.923 4.029 -0.106 RESID 43 (L): C 178.529 178.529 178.872 -0.343 RESID 43 (L): CA 56.747 56.747 58.045 -1.298 RESID 43 (L): CB 42.198 42.198 41.664 0.534 RESID 43 (L): H 8.483 8.483 8.531 -0.048 RESID 44 (A): N 121.923 121.923 120.208 1.715 RESID 44 (A): HA 4.121 4.121 4.027 0.094 RESID 44 (A): C 179.065 179.065 179.022 0.043 RESID 44 (A): CA 53.885 53.885 54.651 -0.766 RESID 44 (A): CB 18.771 18.771 18.415 0.356 RESID 44 (A): H 7.846 7.846 8.148 -0.302 RESID 45 (S): N 113.586 113.586 113.441 0.145 RESID 45 (S): HA 4.341 4.341 4.184 0.157 RESID 45 (S): C 175.670 175.670 176.045 -0.375 RESID 45 (S): CA 59.448 59.448 60.628 -1.180 RESID 45 (S): CB 63.658 63.658 63.336 0.322 RESID 45 (S): H 7.996 7.996 8.221 -0.225 RESID 46 (S): N 117.311 117.311 114.993 2.318 RESID 46 (S): HA 4.239 4.239 4.116 0.123 RESID 46 (S): C 175.125 175.125 174.875 0.250 RESID 46 (S): CA 59.437 59.437 59.660 -0.223 RESID 46 (S): CB 63.378 63.378 63.126 0.252 RESID 46 (S): H 8.082 8.082 7.889 0.193 RESID 47 (K): N 121.877 121.877 116.796 5.081 RESID 47 (K): HA 4.238 4.238 4.008 0.230 RESID 47 (K): C 177.311 177.311 177.110 0.201 RESID 47 (K): CA 56.840 56.840 57.072 -0.232 RESID 47 (K): CB 32.644 32.644 29.285 3.359 RESID 47 (K): H 7.908 7.908 7.747 0.161 RESID 48 (G): N 108.912 108.912 107.556 1.356 RESID 48 (G): C 174.353 174.353 174.760 -0.407 RESID 48 (G): CA 45.487 45.487 45.747 -0.260 RESID 48 (G): H 8.184 8.184 8.206 -0.022 RESID 49 (K): N 120.301 120.301 120.843 -0.542 RESID 49 (K): HA 4.302 4.302 4.441 -0.139 RESID 49 (K): C 176.616 176.616 176.156 0.460 RESID 49 (K): CA 56.109 56.109 56.184 -0.075 RESID 49 (K): CB 32.962 32.962 33.195 -0.233 RESID 49 (K): H 8.031 8.031 8.105 -0.074 RESID 50 (Q): N 121.384 121.384 122.784 -1.400 RESID 50 (Q): HA 4.309 4.309 4.593 -0.284 RESID 50 (Q): C 176.066 176.066 175.373 0.693 RESID 50 (Q): CA 55.995 55.995 55.204 0.791 RESID 50 (Q): CB 29.513 29.513 29.013 0.500 RESID 50 (Q): H 8.392 8.392 8.603 -0.211 RESID 51 (V): N 122.558 122.558 118.695 3.863 RESID 51 (V): HA 4.086 4.086 4.208 -0.122 RESID 51 (V): C 176.076 176.076 175.380 0.696 RESID 51 (V): CA 62.525 62.525 61.393 1.132 RESID 51 (V): CB 32.771 32.771 32.597 0.174 RESID 51 (V): H 8.298 8.298 8.352 -0.054 RESID 52 (R): N 125.087 125.087 124.840 0.247 RESID 52 (R): HA 4.301 4.301 4.493 -0.192 RESID 52 (R): C 175.496 175.496 175.033 0.463 RESID 52 (R): CA 55.931 55.931 55.667 0.264 RESID 52 (R): CB 31.021 31.021 29.187 1.834 RESID 52 (R): H 8.439 8.439 8.554 -0.115 RESID 53 (N): N 120.409 120.409 123.128 -2.719 RESID 53 (N): HA 4.660 4.660 4.894 -0.234 RESID 53 (N): C 174.667 174.667 174.053 0.614 RESID 53 (N): CA 53.181 53.181 52.806 0.375 RESID 53 (N): CB 39.165 39.165 40.855 -1.690 RESID 53 (N): H 8.417 8.417 8.552 -0.135 RESID 54 (F): N 120.884 120.884 120.077 0.807 RESID 54 (F): HA 4.672 4.672 5.089 -0.417 RESID 54 (F): C 174.918 174.918 175.612 -0.694 RESID 54 (F): CA 57.795 57.795 57.175 0.620 RESID 54 (F): CB 39.661 39.661 39.956 -0.295 RESID 54 (F): H 8.277 8.277 8.015 0.262 N HA C CA CB H RESID 3 (E): 0.880 -0.003 0.147 0.187 -0.389 0.787 RESID 4 (F): -7.435 -0.026 1.745 -0.371 0.173 -0.009 RESID 5 (T): 1.639 0.458 -0.280 -1.392 1.954 -0.184 RESID 6 (S): 3.748 0.154 -0.991 -1.393 0.232 0.113 RESID 7 (S): 3.900 0.103 ----- 0.661 -0.196 0.829 RESID 8 (P): ----- -0.212 1.272 0.669 -0.370 ----- RESID 9 (R): 1.806 -0.186 1.812 0.082 -1.224 0.164 RESID 10 (G): -1.151 ----- 0.104 0.294 ----- -0.193 RESID 11 (D): 0.903 -0.120 1.118 0.219 -0.395 0.209 RESID 12 (K): 1.400 -0.359 1.244 1.432 -1.768 0.731 RESID 13 (A): -2.699 -0.144 -0.199 -0.632 0.090 -0.391 RESID 14 (A): -0.778 -0.277 1.585 1.523 2.164 -0.419 RESID 15 (Y): -1.613 -0.343 -0.192 1.360 0.007 0.112 RESID 16 (D): -1.587 0.287 -1.397 -0.961 0.278 -0.081 RESID 17 (I): 1.958 0.132 -0.830 -0.923 0.245 0.124 RESID 18 (L): 5.958 0.456 0.513 -1.609 1.380 0.649 RESID 19 (R): 1.495 -0.126 -1.067 -0.542 1.557 0.120 RESID 20 (R): -2.932 -0.276 1.244 0.167 -0.437 -0.088 RESID 21 (C): 2.039 -0.281 2.446 2.197 3.020 0.239 RESID 22 (S): 4.545 -0.163 -0.982 -0.025 0.168 0.267 RESID 23 (Q): 7.253 -0.133 0.623 1.208 -0.487 1.542 RESID 24 (C): 0.910 0.020 1.669 0.826 2.423 0.713 RESID 25 (G): 3.523 ----- -0.297 0.796 ----- -0.706 RESID 26 (I): 1.989 0.032 -0.532 1.739 -0.800 0.595 RESID 27 (L): -1.560 -0.835 0.686 0.607 -0.586 -0.090 RESID 28 (L): 1.148 -0.046 ----- 0.528 3.033 0.509 RESID 29 (P): ----- 0.301 1.168 -3.327 0.780 ----- RESID 30 (L): 10.049 -0.633 ----- 2.383 -0.267 1.337 RESID 31 (P): ----- -0.121 -0.989 0.405 0.287 ----- RESID 32 (I): -8.417 0.606 -0.634 -2.478 1.584 -0.501 RESID 33 (L): 4.155 -0.027 0.966 0.589 0.131 -0.025 RESID 34 (N): 0.231 0.119 0.487 0.671 -0.532 0.930 RESID 35 (Q): -0.406 0.171 0.264 -0.567 -0.210 0.399 RESID 36 (H): -0.974 0.083 0.068 0.027 -1.288 0.388 RESID 37 (Q): -0.550 0.106 -0.575 0.838 1.976 0.449 RESID 38 (E): -1.096 0.051 -0.504 0.232 0.484 -0.018 RESID 39 (K): -2.675 0.095 -1.861 -1.096 0.327 -0.460 RESID 40 (C): 4.111 -0.294 0.874 0.974 3.795 -0.390 RESID 41 (R): 0.125 0.099 -0.814 -1.642 0.974 0.034 RESID 42 (W): -0.155 0.030 -0.307 -1.017 -0.124 -0.401 RESID 43 (L): 1.200 -0.106 -0.343 -1.298 0.534 -0.048 RESID 44 (A): 1.715 0.094 0.043 -0.766 0.356 -0.302 RESID 45 (S): 0.145 0.157 -0.375 -1.180 0.322 -0.225 RESID 46 (S): 2.318 0.123 0.250 -0.223 0.252 0.193 RESID 47 (K): 5.081 0.230 0.201 -0.232 3.359 0.161 RESID 48 (G): 1.356 ----- -0.407 -0.260 ----- -0.022 RESID 49 (K): -0.542 -0.139 0.460 -0.075 -0.233 -0.074 RESID 50 (Q): -1.400 -0.284 0.693 0.791 0.500 -0.211 RESID 51 (V): 3.863 -0.122 0.696 1.132 0.174 -0.054 RESID 52 (R): 0.247 -0.192 0.463 0.264 1.834 -0.115 RESID 53 (N): -2.719 -0.234 0.614 0.375 -1.690 -0.135 RESID 54 (F): 0.807 -0.417 -0.694 0.620 -0.295 0.262 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 49 Average Difference: -0.853 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 56 Average Difference: 0.024 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 50 Average Difference: -0.206 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 53 Average Difference: -0.038 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 50 Average Difference: -0.466 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 49 Average Difference: -0.137 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.361 0.113 RESID 2 (S): C 174.533 174.533 175.241 -0.708 RESID 2 (S): CA 58.351 58.351 57.819 0.532 RESID 2 (S): CB 63.851 63.851 63.693 0.158 RESID 3 (E): N 123.130 123.130 125.949 -2.819 RESID 3 (E): HA 4.236 4.236 4.213 0.023 RESID 3 (E): C 176.326 176.326 176.528 -0.202 RESID 3 (E): CA 57.082 57.082 56.850 0.232 RESID 3 (E): CB 29.955 29.955 29.909 0.046 RESID 3 (E): H 8.805 8.805 8.645 0.160 RESID 4 (F): N 120.886 120.886 116.564 4.322 RESID 4 (F): HA 4.709 4.709 4.121 0.588 RESID 4 (F): C 176.013 176.013 175.608 0.405 RESID 4 (F): CA 57.875 57.875 58.231 -0.356 RESID 4 (F): CB 39.610 39.610 36.656 2.954 RESID 4 (F): H 8.367 8.367 7.173 1.194 RESID 5 (T): N 116.070 116.070 112.698 3.372 RESID 5 (T): HA 4.345 4.345 4.281 0.064 RESID 5 (T): C 174.189 174.189 174.358 -0.169 RESID 5 (T): CA 61.653 61.653 63.440 -1.787 RESID 5 (T): CB 69.973 69.973 68.932 1.041 RESID 5 (T): H 8.079 8.079 7.977 0.102 RESID 6 (S): N 118.234 118.234 122.843 -4.609 RESID 6 (S): HA 4.472 4.472 4.694 -0.222 RESID 6 (S): C 174.205 174.205 173.416 0.789 RESID 6 (S): CA 58.312 58.312 57.452 0.860 RESID 6 (S): CB 63.812 63.812 65.440 -1.628 RESID 6 (S): H 8.307 8.307 8.427 -0.120 RESID 7 (S): N 118.827 118.827 116.223 2.604 RESID 7 (S): HA 4.768 4.768 4.831 -0.063 RESID 7 (S): CA 56.540 56.540 56.186 0.354 RESID 7 (S): CB 63.496 63.496 63.738 -0.242 RESID 7 (S): H 8.351 8.351 8.307 0.044 RESID 8 (P): HA 4.410 4.410 4.520 -0.110 RESID 8 (P): C 177.219 177.219 176.183 1.036 RESID 8 (P): CA 63.515 63.515 62.982 0.533 RESID 8 (P): CB 32.121 32.121 32.218 -0.097 RESID 9 (R): N 120.954 120.954 119.768 1.186 RESID 9 (R): HA 4.312 4.312 4.416 -0.104 RESID 9 (R): C 177.116 177.116 176.068 1.048 RESID 9 (R): CA 56.315 56.315 55.294 1.021 RESID 9 (R): CB 30.997 30.997 31.569 -0.572 RESID 9 (R): H 8.474 8.474 8.172 0.302 RESID 10 (G): N 109.733 109.733 109.043 0.690 RESID 10 (G): C 174.092 174.092 174.898 -0.806 RESID 10 (G): CA 45.488 45.488 44.317 1.171 RESID 10 (G): H 8.390 8.390 8.357 0.033 RESID 11 (D): N 120.653 120.653 122.141 -1.488 RESID 11 (D): HA 4.598 4.598 4.723 -0.125 RESID 11 (D): C 176.751 176.751 176.509 0.242 RESID 11 (D): CA 54.505 54.505 54.037 0.468 RESID 11 (D): CB 41.212 41.212 40.169 1.042 RESID 11 (D): H 8.327 8.327 8.406 -0.079 RESID 12 (K): N 121.545 121.545 121.553 -0.008 RESID 12 (K): HA 4.245 4.245 4.045 0.200 RESID 12 (K): C 177.091 177.091 177.220 -0.129 RESID 12 (K): CA 57.093 57.093 57.511 -0.418 RESID 12 (K): CB 32.742 32.742 32.431 0.311 RESID 12 (K): H 8.297 8.297 8.069 0.228 RESID 13 (A): N 124.017 124.017 120.221 3.796 RESID 13 (A): HA 4.235 4.235 4.162 0.073 RESID 13 (A): C 178.328 178.328 176.090 2.238 RESID 13 (A): CA 53.169 53.169 52.889 0.280 RESID 13 (A): CB 19.004 19.004 17.459 1.545 RESID 13 (A): H 8.300 8.300 8.545 -0.245 RESID 14 (A): N 122.114 122.114 120.488 1.626 RESID 14 (A): HA 4.208 4.208 4.433 -0.225 RESID 14 (A): C 178.028 178.028 175.206 2.822 RESID 14 (A): CA 53.302 53.302 51.156 2.147 RESID 14 (A): CB 18.988 18.988 19.254 -0.266 RESID 14 (A): H 8.088 8.088 7.477 0.611 RESID 15 (Y): N 116.555 116.555 118.916 -2.361 RESID 15 (Y): HA 4.296 4.296 4.841 -0.545 RESID 15 (Y): C 175.552 175.552 176.269 -0.717 RESID 15 (Y): CA 58.998 58.998 56.972 2.026 RESID 15 (Y): CB 38.475 38.475 39.443 -0.968 RESID 15 (Y): H 7.894 7.894 8.188 -0.294 RESID 16 (D): N 118.857 118.857 120.643 -1.786 RESID 16 (D): HA 4.613 4.613 4.616 -0.003 RESID 16 (D): C 175.901 175.901 176.703 -0.802 RESID 16 (D): CA 54.563 54.563 55.934 -1.371 RESID 16 (D): CB 41.204 41.204 41.729 -0.525 RESID 16 (D): H 8.061 8.061 8.468 -0.407 RESID 17 (I): N 120.990 120.990 117.766 3.224 RESID 17 (I): HA 4.103 4.103 4.236 -0.133 RESID 17 (I): C 174.638 174.638 174.224 0.414 RESID 17 (I): CA 61.095 61.095 61.476 -0.381 RESID 17 (I): CB 38.344 38.344 39.142 -0.798 RESID 17 (I): H 7.735 7.735 7.527 0.208 RESID 18 (L): N 125.553 125.553 122.169 3.384 RESID 18 (L): HA 4.790 4.790 4.369 0.421 RESID 18 (L): C 177.166 177.166 176.641 0.525 RESID 18 (L): CA 53.797 53.797 55.271 -1.474 RESID 18 (L): CB 43.694 43.694 42.078 1.616 RESID 18 (L): H 8.259 8.259 7.667 0.592 RESID 19 (R): N 123.113 123.113 123.185 -0.072 RESID 19 (R): HA 4.539 4.539 4.693 -0.154 RESID 19 (R): C 173.848 173.848 174.462 -0.614 RESID 19 (R): CA 53.838 53.838 54.755 -0.917 RESID 19 (R): CB 34.883 34.883 33.864 1.019 RESID 19 (R): H 8.981 8.981 8.833 0.148 RESID 20 (R): N 121.118 121.118 125.664 -4.546 RESID 20 (R): HA 4.905 4.905 5.068 -0.163 RESID 20 (R): C 177.030 177.030 175.206 1.824 RESID 20 (R): CA 55.207 55.207 54.549 0.658 RESID 20 (R): CB 31.916 31.916 32.090 -0.174 RESID 20 (R): H 8.369 8.369 8.515 -0.146 RESID 21 (C): N 126.392 126.392 125.907 0.485 RESID 21 (C): HA 4.463 4.463 4.722 -0.259 RESID 21 (C): C 178.405 178.405 176.458 1.947 RESID 21 (C): CA 59.826 59.826 58.280 1.546 RESID 21 (C): CB 30.912 30.912 28.256 2.656 RESID 21 (C): H 8.789 8.789 8.297 0.492 RESID 22 (S): N 128.050 128.050 123.062 4.988 RESID 22 (S): HA 4.152 4.152 4.191 -0.039 RESID 22 (S): C 173.983 173.983 175.612 -1.629 RESID 22 (S): CA 60.893 60.893 60.553 0.340 RESID 22 (S): CB 63.170 63.170 62.986 0.184 RESID 22 (S): H 9.346 9.346 9.058 0.288 RESID 23 (Q): N 125.648 125.648 117.883 7.765 RESID 23 (Q): HA 4.400 4.400 4.678 -0.278 RESID 23 (Q): C 176.486 176.486 176.037 0.449 RESID 23 (Q): CA 57.309 57.309 55.786 1.523 RESID 23 (Q): CB 29.870 29.870 30.755 -0.885 RESID 23 (Q): H 9.560 9.560 7.899 1.661 RESID 24 (C): N 117.093 117.093 116.014 1.079 RESID 24 (C): HA 4.895 4.895 4.895 -0.000 RESID 24 (C): C 177.193 177.193 175.382 1.811 RESID 24 (C): CA 58.965 58.965 57.981 0.984 RESID 24 (C): CB 32.723 32.723 30.667 2.056 RESID 24 (C): H 8.514 8.514 7.658 0.856 RESID 25 (G): N 112.635 112.635 108.177 4.458 RESID 25 (G): C 173.584 173.584 174.058 -0.474 RESID 25 (G): CA 46.280 46.280 45.660 0.620 RESID 25 (G): H 7.795 7.795 8.397 -0.602 RESID 26 (I): N 121.921 121.921 120.879 1.042 RESID 26 (I): HA 4.095 4.095 4.068 0.027 RESID 26 (I): C 173.868 173.868 174.105 -0.237 RESID 26 (I): CA 62.686 62.686 61.088 1.598 RESID 26 (I): CB 38.435 38.435 38.819 -0.384 RESID 26 (I): H 8.111 8.111 7.471 0.640 RESID 27 (L): N 124.429 124.429 128.745 -4.316 RESID 27 (L): HA 4.459 4.459 5.261 -0.802 RESID 27 (L): C 176.643 176.643 176.291 0.352 RESID 27 (L): CA 54.371 54.371 53.970 0.401 RESID 27 (L): CB 43.517 43.517 43.455 0.062 RESID 27 (L): H 7.961 7.961 8.376 -0.415 RESID 28 (L): N 125.778 125.778 124.964 0.814 RESID 28 (L): HA 4.924 4.924 4.965 -0.041 RESID 28 (L): CA 51.921 51.921 51.248 0.673 RESID 28 (L): CB 46.326 46.326 43.256 3.070 RESID 28 (L): H 8.847 8.847 8.761 0.086 RESID 29 (P): HA 4.714 4.714 4.433 0.281 RESID 29 (P): C 178.244 178.244 176.736 1.508 RESID 29 (P): CA 62.424 62.424 65.844 -3.421 RESID 29 (P): CB 33.239 33.239 32.619 0.620 RESID 30 (L): N 124.813 124.813 114.177 10.636 RESID 30 (L): HA 4.078 4.078 4.713 -0.635 RESID 30 (L): CA 59.748 59.748 57.063 2.685 RESID 30 (L): CB 39.913 39.913 40.493 -0.580 RESID 30 (L): H 8.889 8.889 7.526 1.363 RESID 31 (P): HA 4.354 4.354 4.465 -0.111 RESID 31 (P): C 178.305 178.305 178.623 -0.318 RESID 31 (P): CA 65.870 65.870 65.487 0.383 RESID 31 (P): CB 31.742 31.742 31.425 0.317 RESID 32 (I): N 110.885 110.885 117.823 -6.938 RESID 32 (I): HA 4.504 4.504 3.997 0.507 RESID 32 (I): C 177.366 177.366 178.112 -0.746 RESID 32 (I): CA 60.981 60.981 62.987 -2.006 RESID 32 (I): CB 38.468 38.468 37.551 0.917 RESID 32 (I): H 7.289 7.289 7.658 -0.369 RESID 33 (L): N 124.452 124.452 121.928 2.524 RESID 33 (L): HA 3.999 3.999 3.986 0.013 RESID 33 (L): C 178.588 178.588 177.539 1.049 RESID 33 (L): CA 58.528 58.528 57.845 0.683 RESID 33 (L): CB 41.641 41.641 41.530 0.111 RESID 33 (L): H 8.132 8.132 7.996 0.136 RESID 34 (N): N 117.092 117.092 116.743 0.349 RESID 34 (N): HA 4.438 4.438 4.287 0.151 RESID 34 (N): C 177.791 177.791 177.408 0.383 RESID 34 (N): CA 57.101 57.101 56.932 0.169 RESID 34 (N): CB 37.642 37.642 38.342 -0.700 RESID 34 (N): H 8.708 8.708 7.872 0.836 RESID 35 (Q): N 118.707 118.707 119.542 -0.835 RESID 35 (Q): HA 4.190 4.190 4.060 0.130 RESID 35 (Q): C 178.483 178.483 178.224 0.259 RESID 35 (Q): CA 58.552 58.552 58.842 -0.290 RESID 35 (Q): CB 28.608 28.608 28.798 -0.190 RESID 35 (Q): H 8.118 8.118 7.736 0.382 RESID 36 (H): N 118.674 118.674 119.805 -1.131 RESID 36 (H): HA 4.280 4.280 4.229 0.051 RESID 36 (H): C 177.431 177.431 177.355 0.076 RESID 36 (H): CA 59.949 59.949 59.983 -0.034 RESID 36 (H): CB 28.673 28.673 29.997 -1.325 RESID 36 (H): H 8.036 8.036 7.671 0.365 RESID 37 (Q): N 118.973 118.973 119.598 -0.625 RESID 37 (Q): HA 4.068 4.068 3.986 0.082 RESID 37 (Q): C 177.499 177.499 178.051 -0.552 RESID 37 (Q): CA 59.987 59.987 59.070 0.917 RESID 37 (Q): CB 30.456 30.456 28.440 2.016 RESID 37 (Q): H 9.230 9.230 8.729 0.501 RESID 38 (E): N 117.628 117.628 118.576 -0.948 RESID 38 (E): HA 4.065 4.065 3.997 0.068 RESID 38 (E): C 178.495 178.495 178.903 -0.408 RESID 38 (E): CA 59.380 59.380 59.029 0.351 RESID 38 (E): CB 29.625 29.625 29.273 0.352 RESID 38 (E): H 7.964 7.964 7.990 -0.026 RESID 39 (K): N 117.698 117.698 120.847 -3.149 RESID 39 (K): HA 4.269 4.269 4.123 0.146 RESID 39 (K): C 176.738 176.738 178.612 -1.874 RESID 39 (K): CA 57.514 57.514 58.668 -1.154 RESID 39 (K): CB 32.832 32.832 32.051 0.781 RESID 39 (K): H 7.020 7.020 7.556 -0.536 RESID 40 (C): N 124.171 124.171 119.441 4.730 RESID 40 (C): HA 3.765 3.765 4.080 -0.315 RESID 40 (C): C 178.133 178.133 176.861 1.272 RESID 40 (C): CA 63.295 63.295 62.798 0.497 RESID 40 (C): CB 29.413 29.413 25.492 3.921 RESID 40 (C): H 8.126 8.126 8.435 -0.309 RESID 41 (R): N 119.660 119.660 120.270 -0.610 RESID 41 (R): HA 4.107 4.107 3.976 0.131 RESID 41 (R): C 177.886 177.886 177.841 0.045 RESID 41 (R): CA 58.166 58.166 60.127 -1.961 RESID 41 (R): CB 30.563 30.563 30.072 0.491 RESID 41 (R): H 8.381 8.381 8.142 0.239 RESID 42 (W): N 121.625 121.625 121.316 0.309 RESID 42 (W): HA 4.385 4.385 4.291 0.094 RESID 42 (W): C 178.302 178.302 178.358 -0.056 RESID 42 (W): CA 60.137 60.137 61.165 -1.028 RESID 42 (W): CB 29.325 29.325 29.483 -0.158 RESID 42 (W): H 7.811 7.811 8.258 -0.447 RESID 43 (L): N 122.158 122.158 120.873 1.285 RESID 43 (L): HA 3.923 3.923 3.910 0.013 RESID 43 (L): C 178.529 178.529 178.813 -0.284 RESID 43 (L): CA 56.747 56.747 58.193 -1.446 RESID 43 (L): CB 42.198 42.198 41.656 0.543 RESID 43 (L): H 8.483 8.483 8.612 -0.129 RESID 44 (A): N 121.923 121.923 120.619 1.304 RESID 44 (A): HA 4.121 4.121 4.090 0.031 RESID 44 (A): C 179.065 179.065 179.108 -0.043 RESID 44 (A): CA 53.885 53.885 54.472 -0.587 RESID 44 (A): CB 18.771 18.771 18.440 0.331 RESID 44 (A): H 7.846 7.846 8.064 -0.218 RESID 45 (S): N 113.586 113.586 113.003 0.583 RESID 45 (S): HA 4.341 4.341 4.246 0.095 RESID 45 (S): C 175.670 175.670 176.359 -0.689 RESID 45 (S): CA 59.448 59.448 60.115 -0.667 RESID 45 (S): CB 63.658 63.658 63.598 0.060 RESID 45 (S): H 7.996 7.996 7.937 0.059 RESID 46 (S): N 117.311 117.311 115.341 1.970 RESID 46 (S): HA 4.239 4.239 4.004 0.235 RESID 46 (S): C 175.125 175.125 174.368 0.757 RESID 46 (S): CA 59.437 59.437 59.481 -0.044 RESID 46 (S): CB 63.378 63.378 62.756 0.622 RESID 46 (S): H 8.082 8.082 7.642 0.440 RESID 47 (K): N 121.877 121.877 117.087 4.790 RESID 47 (K): HA 4.238 4.238 3.913 0.325 RESID 47 (K): C 177.311 177.311 176.940 0.371 RESID 47 (K): CA 56.840 56.840 57.498 -0.658 RESID 47 (K): CB 32.644 32.644 30.314 2.330 RESID 47 (K): H 7.908 7.908 7.985 -0.077 RESID 48 (G): N 108.912 108.912 106.872 2.040 RESID 48 (G): C 174.353 174.353 174.333 0.020 RESID 48 (G): CA 45.487 45.487 46.068 -0.581 RESID 48 (G): H 8.184 8.184 8.185 -0.001 RESID 49 (K): N 120.301 120.301 120.163 0.138 RESID 49 (K): HA 4.302 4.302 4.534 -0.232 RESID 49 (K): C 176.616 176.616 174.916 1.700 RESID 49 (K): CA 56.109 56.109 56.161 -0.052 RESID 49 (K): CB 32.962 32.962 33.836 -0.874 RESID 49 (K): H 8.031 8.031 7.923 0.108 RESID 50 (Q): N 121.384 121.384 122.895 -1.511 RESID 50 (Q): HA 4.309 4.309 4.590 -0.281 RESID 50 (Q): C 176.066 176.066 175.529 0.537 RESID 50 (Q): CA 55.995 55.995 54.888 1.107 RESID 50 (Q): CB 29.513 29.513 30.923 -1.410 RESID 50 (Q): H 8.392 8.392 8.368 0.024 RESID 51 (V): N 122.558 122.558 120.038 2.520 RESID 51 (V): HA 4.086 4.086 4.122 -0.036 RESID 51 (V): C 176.076 176.076 176.552 -0.476 RESID 51 (V): CA 62.525 62.525 63.291 -0.766 RESID 51 (V): CB 32.771 32.771 32.142 0.629 RESID 51 (V): H 8.298 8.298 8.305 -0.007 RESID 52 (R): N 125.087 125.087 122.672 2.415 RESID 52 (R): HA 4.301 4.301 4.503 -0.202 RESID 52 (R): C 175.496 175.496 175.325 0.171 RESID 52 (R): CA 55.931 55.931 55.835 0.096 RESID 52 (R): CB 31.021 31.021 29.044 1.977 RESID 52 (R): H 8.439 8.439 8.283 0.156 RESID 53 (N): N 120.409 120.409 122.111 -1.702 RESID 53 (N): HA 4.660 4.660 4.947 -0.287 RESID 53 (N): C 174.667 174.667 174.363 0.304 RESID 53 (N): CA 53.181 53.181 52.614 0.567 RESID 53 (N): CB 39.165 39.165 40.644 -1.479 RESID 53 (N): H 8.417 8.417 8.457 -0.040 RESID 54 (F): N 120.884 120.884 120.729 0.155 RESID 54 (F): HA 4.672 4.672 5.228 -0.556 RESID 54 (F): C 174.918 174.918 175.693 -0.775 RESID 54 (F): CA 57.795 57.795 57.135 0.660 RESID 54 (F): CB 39.661 39.661 40.199 -0.538 RESID 54 (F): H 8.277 8.277 8.217 0.060 N HA C CA CB H RESID 3 (E): -2.819 0.023 -0.202 0.232 0.046 0.160 RESID 4 (F): 4.322 0.588 0.405 -0.356 2.954 1.194 RESID 5 (T): 3.372 0.064 -0.169 -1.787 1.041 0.102 RESID 6 (S): -4.609 -0.222 0.789 0.860 -1.628 -0.120 RESID 7 (S): 2.604 -0.063 ----- 0.354 -0.242 0.044 RESID 8 (P): ----- -0.110 1.036 0.533 -0.097 ----- RESID 9 (R): 1.186 -0.104 1.048 1.021 -0.572 0.302 RESID 10 (G): 0.690 ----- -0.806 1.171 ----- 0.033 RESID 11 (D): -1.488 -0.125 0.242 0.468 1.042 -0.079 RESID 12 (K): -0.008 0.200 -0.129 -0.418 0.311 0.228 RESID 13 (A): 3.796 0.073 2.238 0.280 1.545 -0.245 RESID 14 (A): 1.626 -0.225 2.822 2.147 -0.266 0.611 RESID 15 (Y): -2.361 -0.545 -0.717 2.026 -0.968 -0.294 RESID 16 (D): -1.786 -0.003 -0.802 -1.371 -0.525 -0.407 RESID 17 (I): 3.224 -0.133 0.414 -0.381 -0.798 0.208 RESID 18 (L): 3.384 0.421 0.525 -1.474 1.616 0.592 RESID 19 (R): -0.072 -0.154 -0.614 -0.917 1.019 0.148 RESID 20 (R): -4.546 -0.163 1.824 0.658 -0.174 -0.146 RESID 21 (C): 0.485 -0.259 1.947 1.546 2.656 0.492 RESID 22 (S): 4.988 -0.039 -1.629 0.340 0.184 0.288 RESID 23 (Q): 7.765 -0.278 0.449 1.523 -0.885 1.661 RESID 24 (C): 1.079 -0.000 1.811 0.984 2.056 0.856 RESID 25 (G): 4.458 ----- -0.474 0.620 ----- -0.602 RESID 26 (I): 1.042 0.027 -0.237 1.598 -0.384 0.640 RESID 27 (L): -4.316 -0.802 0.352 0.401 0.062 -0.415 RESID 28 (L): 0.814 -0.041 ----- 0.673 3.070 0.086 RESID 29 (P): ----- 0.281 1.508 -3.421 0.620 ----- RESID 30 (L): 10.636 -0.635 ----- 2.685 -0.580 1.363 RESID 31 (P): ----- -0.111 -0.318 0.383 0.317 ----- RESID 32 (I): -6.938 0.507 -0.746 -2.006 0.917 -0.369 RESID 33 (L): 2.524 0.013 1.049 0.683 0.111 0.136 RESID 34 (N): 0.349 0.151 0.383 0.169 -0.700 0.836 RESID 35 (Q): -0.835 0.130 0.259 -0.290 -0.190 0.382 RESID 36 (H): -1.131 0.051 0.076 -0.034 -1.325 0.365 RESID 37 (Q): -0.625 0.082 -0.552 0.917 2.016 0.501 RESID 38 (E): -0.948 0.068 -0.408 0.351 0.352 -0.026 RESID 39 (K): -3.149 0.146 -1.874 -1.154 0.781 -0.536 RESID 40 (C): 4.730 -0.315 1.272 0.497 3.921 -0.309 RESID 41 (R): -0.610 0.131 0.045 -1.961 0.491 0.239 RESID 42 (W): 0.309 0.094 -0.056 -1.028 -0.158 -0.447 RESID 43 (L): 1.285 0.013 -0.284 -1.446 0.543 -0.129 RESID 44 (A): 1.304 0.031 -0.043 -0.587 0.331 -0.218 RESID 45 (S): 0.583 0.095 -0.689 -0.667 0.060 0.059 RESID 46 (S): 1.970 0.235 0.757 -0.044 0.622 0.440 RESID 47 (K): 4.790 0.325 0.371 -0.658 2.330 -0.077 RESID 48 (G): 2.040 ----- 0.020 -0.581 ----- -0.001 RESID 49 (K): 0.138 -0.232 1.700 -0.052 -0.874 0.108 RESID 50 (Q): -1.511 -0.281 0.537 1.107 -1.410 0.024 RESID 51 (V): 2.520 -0.036 -0.476 -0.766 0.629 -0.007 RESID 52 (R): 2.415 -0.202 0.171 0.096 1.977 0.156 RESID 53 (N): -1.702 -0.287 0.304 0.567 -1.479 -0.040 RESID 54 (F): 0.155 -0.556 -0.775 0.660 -0.538 0.060 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 49 Average Difference: -0.839 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 56 Average Difference: 0.014 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 50 Average Difference: -0.233 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 53 Average Difference: -0.088 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 50 Average Difference: -0.400 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 49 Average Difference: -0.160 +/- 0.467 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.447 0.027 RESID 2 (S): C 174.533 174.533 173.774 0.759 RESID 2 (S): CA 58.351 58.351 59.145 -0.794 RESID 2 (S): CB 63.851 63.851 62.992 0.859 RESID 3 (E): N 123.130 123.130 121.993 1.137 RESID 3 (E): HA 4.236 4.236 4.493 -0.257 RESID 3 (E): C 176.326 176.326 176.080 0.246 RESID 3 (E): CA 57.082 57.082 55.653 1.429 RESID 3 (E): CB 29.955 29.955 29.846 0.109 RESID 3 (E): H 8.805 8.805 7.917 0.888 RESID 4 (F): N 120.886 120.886 116.542 4.344 RESID 4 (F): HA 4.709 4.709 4.154 0.555 RESID 4 (F): C 176.013 176.013 175.538 0.475 RESID 4 (F): CA 57.875 57.875 58.399 -0.524 RESID 4 (F): CB 39.610 39.610 36.908 2.702 RESID 4 (F): H 8.367 8.367 7.954 0.413 RESID 5 (T): N 116.070 116.070 116.428 -0.358 RESID 5 (T): HA 4.345 4.345 4.482 -0.137 RESID 5 (T): C 174.189 174.189 174.963 -0.774 RESID 5 (T): CA 61.653 61.653 63.112 -1.459 RESID 5 (T): CB 69.973 69.973 67.868 2.105 RESID 5 (T): H 8.079 8.079 8.233 -0.154 RESID 6 (S): N 118.234 118.234 120.501 -2.267 RESID 6 (S): HA 4.472 4.472 4.459 0.013 RESID 6 (S): C 174.205 174.205 174.018 0.187 RESID 6 (S): CA 58.312 58.312 59.233 -0.921 RESID 6 (S): CB 63.812 63.812 63.594 0.218 RESID 6 (S): H 8.307 8.307 8.127 0.180 RESID 7 (S): N 118.827 118.827 115.410 3.417 RESID 7 (S): HA 4.768 4.768 4.273 0.495 RESID 7 (S): CA 56.540 56.540 58.551 -2.011 RESID 7 (S): CB 63.496 63.496 62.505 0.991 RESID 7 (S): H 8.351 8.351 8.524 -0.173 RESID 8 (P): HA 4.410 4.410 4.399 0.011 RESID 8 (P): C 177.219 177.219 177.025 0.194 RESID 8 (P): CA 63.515 63.515 64.231 -0.716 RESID 8 (P): CB 32.121 32.121 32.151 -0.030 RESID 9 (R): N 120.954 120.954 117.876 3.078 RESID 9 (R): HA 4.312 4.312 4.506 -0.194 RESID 9 (R): C 177.116 177.116 174.834 2.282 RESID 9 (R): CA 56.315 56.315 55.529 0.785 RESID 9 (R): CB 30.997 30.997 32.196 -1.199 RESID 9 (R): H 8.474 8.474 7.561 0.913 RESID 10 (G): N 109.733 109.733 109.118 0.615 RESID 10 (G): C 174.092 174.092 172.951 1.141 RESID 10 (G): CA 45.488 45.488 45.003 0.485 RESID 10 (G): H 8.390 8.390 8.401 -0.011 RESID 11 (D): N 120.653 120.653 119.971 0.682 RESID 11 (D): HA 4.598 4.598 4.643 -0.045 RESID 11 (D): C 176.751 176.751 175.940 0.811 RESID 11 (D): CA 54.505 54.505 54.608 -0.103 RESID 11 (D): CB 41.212 41.212 41.548 -0.336 RESID 11 (D): H 8.327 8.327 7.749 0.578 RESID 12 (K): N 121.545 121.545 122.138 -0.593 RESID 12 (K): HA 4.245 4.245 4.472 -0.227 RESID 12 (K): C 177.091 177.091 176.394 0.697 RESID 12 (K): CA 57.093 57.093 55.629 1.464 RESID 12 (K): CB 32.742 32.742 34.131 -1.389 RESID 12 (K): H 8.297 8.297 8.251 0.046 RESID 13 (A): N 124.017 124.017 125.181 -1.164 RESID 13 (A): HA 4.235 4.235 4.321 -0.086 RESID 13 (A): C 178.328 178.328 177.559 0.769 RESID 13 (A): CA 53.169 53.169 54.099 -0.930 RESID 13 (A): CB 19.004 19.004 18.839 0.165 RESID 13 (A): H 8.300 8.300 8.627 -0.327 RESID 14 (A): N 122.114 122.114 120.151 1.963 RESID 14 (A): HA 4.208 4.208 4.611 -0.403 RESID 14 (A): C 178.028 178.028 176.599 1.429 RESID 14 (A): CA 53.302 53.302 51.277 2.025 RESID 14 (A): CB 18.988 18.988 18.709 0.279 RESID 14 (A): H 8.088 8.088 8.014 0.074 RESID 15 (Y): N 116.555 116.555 118.563 -2.008 RESID 15 (Y): HA 4.296 4.296 4.175 0.121 RESID 15 (Y): C 175.552 175.552 175.222 0.330 RESID 15 (Y): CA 58.998 58.998 59.722 -0.724 RESID 15 (Y): CB 38.475 38.475 37.806 0.669 RESID 15 (Y): H 7.894 7.894 7.822 0.072 RESID 16 (D): N 118.857 118.857 118.665 0.192 RESID 16 (D): HA 4.613 4.613 4.250 0.363 RESID 16 (D): C 175.901 175.901 176.816 -0.915 RESID 16 (D): CA 54.563 54.563 56.042 -1.479 RESID 16 (D): CB 41.204 41.204 40.566 0.638 RESID 16 (D): H 8.061 8.061 7.519 0.542 RESID 17 (I): N 120.990 120.990 119.531 1.459 RESID 17 (I): HA 4.103 4.103 3.996 0.107 RESID 17 (I): C 174.638 174.638 175.823 -1.185 RESID 17 (I): CA 61.095 61.095 61.976 -0.881 RESID 17 (I): CB 38.344 38.344 38.702 -0.358 RESID 17 (I): H 7.735 7.735 7.431 0.304 RESID 18 (L): N 125.553 125.553 119.324 6.229 RESID 18 (L): HA 4.790 4.790 4.299 0.491 RESID 18 (L): C 177.166 177.166 176.734 0.432 RESID 18 (L): CA 53.797 53.797 55.717 -1.920 RESID 18 (L): CB 43.694 43.694 42.137 1.557 RESID 18 (L): H 8.259 8.259 7.302 0.957 RESID 19 (R): N 123.113 123.113 120.989 2.124 RESID 19 (R): HA 4.539 4.539 4.717 -0.178 RESID 19 (R): C 173.848 173.848 174.448 -0.600 RESID 19 (R): CA 53.838 53.838 54.222 -0.384 RESID 19 (R): CB 34.883 34.883 33.895 0.988 RESID 19 (R): H 8.981 8.981 8.912 0.069 RESID 20 (R): N 121.118 121.118 122.970 -1.852 RESID 20 (R): HA 4.905 4.905 5.237 -0.332 RESID 20 (R): C 177.030 177.030 175.481 1.549 RESID 20 (R): CA 55.207 55.207 54.683 0.524 RESID 20 (R): CB 31.916 31.916 32.876 -0.959 RESID 20 (R): H 8.369 8.369 8.344 0.025 RESID 21 (C): N 126.392 126.392 121.661 4.731 RESID 21 (C): HA 4.463 4.463 4.775 -0.312 RESID 21 (C): C 178.405 178.405 175.527 2.878 RESID 21 (C): CA 59.826 59.826 57.962 1.863 RESID 21 (C): CB 30.912 30.912 28.108 2.804 RESID 21 (C): H 8.789 8.789 8.729 0.060 RESID 22 (S): N 128.050 128.050 123.398 4.652 RESID 22 (S): HA 4.152 4.152 4.246 -0.094 RESID 22 (S): C 173.983 173.983 175.098 -1.115 RESID 22 (S): CA 60.893 60.893 60.556 0.337 RESID 22 (S): CB 63.170 63.170 63.069 0.101 RESID 22 (S): H 9.346 9.346 9.109 0.237 RESID 23 (Q): N 125.648 125.648 118.958 6.690 RESID 23 (Q): HA 4.400 4.400 4.534 -0.134 RESID 23 (Q): C 176.486 176.486 176.326 0.160 RESID 23 (Q): CA 57.309 57.309 56.537 0.772 RESID 23 (Q): CB 29.870 29.870 30.213 -0.343 RESID 23 (Q): H 9.560 9.560 8.176 1.384 RESID 24 (C): N 117.093 117.093 116.039 1.054 RESID 24 (C): HA 4.895 4.895 4.892 0.003 RESID 24 (C): C 177.193 177.193 175.890 1.303 RESID 24 (C): CA 58.965 58.965 59.013 -0.048 RESID 24 (C): CB 32.723 32.723 31.006 1.717 RESID 24 (C): H 8.514 8.514 7.945 0.569 RESID 25 (G): N 112.635 112.635 109.996 2.639 RESID 25 (G): C 173.584 173.584 173.795 -0.211 RESID 25 (G): CA 46.280 46.280 45.930 0.350 RESID 25 (G): H 7.795 7.795 8.608 -0.813 RESID 26 (I): N 121.921 121.921 119.755 2.166 RESID 26 (I): HA 4.095 4.095 4.140 -0.045 RESID 26 (I): C 173.868 173.868 174.108 -0.240 RESID 26 (I): CA 62.686 62.686 60.850 1.836 RESID 26 (I): CB 38.435 38.435 39.784 -1.349 RESID 26 (I): H 8.111 8.111 7.739 0.372 RESID 27 (L): N 124.429 124.429 126.692 -2.263 RESID 27 (L): HA 4.459 4.459 5.297 -0.838 RESID 27 (L): C 176.643 176.643 175.912 0.731 RESID 27 (L): CA 54.371 54.371 53.883 0.488 RESID 27 (L): CB 43.517 43.517 44.214 -0.697 RESID 27 (L): H 7.961 7.961 8.270 -0.309 RESID 28 (L): N 125.778 125.778 123.561 2.217 RESID 28 (L): HA 4.924 4.924 5.022 -0.098 RESID 28 (L): CA 51.921 51.921 51.560 0.361 RESID 28 (L): CB 46.326 46.326 44.374 1.952 RESID 28 (L): H 8.847 8.847 8.483 0.364 RESID 29 (P): HA 4.714 4.714 4.378 0.336 RESID 29 (P): C 178.244 178.244 177.799 0.445 RESID 29 (P): CA 62.424 62.424 65.589 -3.165 RESID 29 (P): CB 33.239 33.239 32.497 0.742 RESID 30 (L): N 124.813 124.813 114.705 10.108 RESID 30 (L): HA 4.078 4.078 4.701 -0.623 RESID 30 (L): CA 59.748 59.748 57.534 2.214 RESID 30 (L): CB 39.913 39.913 40.017 -0.104 RESID 30 (L): H 8.889 8.889 7.665 1.224 RESID 31 (P): HA 4.354 4.354 4.479 -0.125 RESID 31 (P): C 178.305 178.305 179.254 -0.949 RESID 31 (P): CA 65.870 65.870 65.326 0.544 RESID 31 (P): CB 31.742 31.742 31.542 0.200 RESID 32 (I): N 110.885 110.885 118.799 -7.914 RESID 32 (I): HA 4.504 4.504 3.883 0.621 RESID 32 (I): C 177.366 177.366 177.997 -0.631 RESID 32 (I): CA 60.981 60.981 63.458 -2.477 RESID 32 (I): CB 38.468 38.468 37.187 1.281 RESID 32 (I): H 7.289 7.289 7.839 -0.550 RESID 33 (L): N 124.452 124.452 121.011 3.441 RESID 33 (L): HA 3.999 3.999 4.052 -0.053 RESID 33 (L): C 178.588 178.588 177.433 1.155 RESID 33 (L): CA 58.528 58.528 57.687 0.841 RESID 33 (L): CB 41.641 41.641 41.491 0.150 RESID 33 (L): H 8.132 8.132 8.296 -0.164 RESID 34 (N): N 117.092 117.092 117.314 -0.222 RESID 34 (N): HA 4.438 4.438 4.353 0.085 RESID 34 (N): C 177.791 177.791 177.600 0.191 RESID 34 (N): CA 57.101 57.101 56.407 0.694 RESID 34 (N): CB 37.642 37.642 37.793 -0.151 RESID 34 (N): H 8.708 8.708 7.898 0.810 RESID 35 (Q): N 118.707 118.707 119.981 -1.274 RESID 35 (Q): HA 4.190 4.190 3.989 0.201 RESID 35 (Q): C 178.483 178.483 178.062 0.421 RESID 35 (Q): CA 58.552 58.552 59.122 -0.570 RESID 35 (Q): CB 28.608 28.608 28.754 -0.146 RESID 35 (Q): H 8.118 8.118 7.861 0.257 RESID 36 (H): N 118.674 118.674 120.103 -1.429 RESID 36 (H): HA 4.280 4.280 4.174 0.106 RESID 36 (H): C 177.431 177.431 177.762 -0.331 RESID 36 (H): CA 59.949 59.949 60.195 -0.246 RESID 36 (H): CB 28.673 28.673 29.895 -1.222 RESID 36 (H): H 8.036 8.036 7.610 0.426 RESID 37 (Q): N 118.973 118.973 117.157 1.816 RESID 37 (Q): HA 4.068 4.068 4.064 0.004 RESID 37 (Q): C 177.499 177.499 178.825 -1.326 RESID 37 (Q): CA 59.987 59.987 58.620 1.367 RESID 37 (Q): CB 30.456 30.456 28.015 2.441 RESID 37 (Q): H 9.230 9.230 8.711 0.519 RESID 38 (E): N 117.628 117.628 119.291 -1.663 RESID 38 (E): HA 4.065 4.065 4.131 -0.066 RESID 38 (E): C 178.495 178.495 179.192 -0.697 RESID 38 (E): CA 59.380 59.380 58.809 0.571 RESID 38 (E): CB 29.625 29.625 29.082 0.543 RESID 38 (E): H 7.964 7.964 8.017 -0.053 RESID 39 (K): N 117.698 117.698 120.686 -2.988 RESID 39 (K): HA 4.269 4.269 4.212 0.057 RESID 39 (K): C 176.738 176.738 178.884 -2.146 RESID 39 (K): CA 57.514 57.514 58.599 -1.085 RESID 39 (K): CB 32.832 32.832 32.257 0.575 RESID 39 (K): H 7.020 7.020 7.905 -0.885 RESID 40 (C): N 124.171 124.171 118.920 5.251 RESID 40 (C): HA 3.765 3.765 4.169 -0.404 RESID 40 (C): C 178.133 178.133 177.123 1.010 RESID 40 (C): CA 63.295 63.295 62.654 0.641 RESID 40 (C): CB 29.413 29.413 25.688 3.725 RESID 40 (C): H 8.126 8.126 8.594 -0.468 RESID 41 (R): N 119.660 119.660 120.325 -0.665 RESID 41 (R): HA 4.107 4.107 4.059 0.048 RESID 41 (R): C 177.886 177.886 177.804 0.082 RESID 41 (R): CA 58.166 58.166 58.707 -0.541 RESID 41 (R): CB 30.563 30.563 29.610 0.953 RESID 41 (R): H 8.381 8.381 7.916 0.465 RESID 42 (W): N 121.625 121.625 121.234 0.391 RESID 42 (W): HA 4.385 4.385 4.327 0.058 RESID 42 (W): C 178.302 178.302 178.432 -0.130 RESID 42 (W): CA 60.137 60.137 61.363 -1.226 RESID 42 (W): CB 29.325 29.325 29.449 -0.124 RESID 42 (W): H 7.811 7.811 8.067 -0.256 RESID 43 (L): N 122.158 122.158 120.258 1.900 RESID 43 (L): HA 3.923 3.923 3.882 0.041 RESID 43 (L): C 178.529 178.529 178.691 -0.162 RESID 43 (L): CA 56.747 56.747 58.128 -1.381 RESID 43 (L): CB 42.198 42.198 41.878 0.320 RESID 43 (L): H 8.483 8.483 8.800 -0.317 RESID 44 (A): N 121.923 121.923 120.749 1.174 RESID 44 (A): HA 4.121 4.121 3.976 0.145 RESID 44 (A): C 179.065 179.065 179.214 -0.149 RESID 44 (A): CA 53.885 53.885 54.675 -0.790 RESID 44 (A): CB 18.771 18.771 18.300 0.471 RESID 44 (A): H 7.846 7.846 8.311 -0.465 RESID 45 (S): N 113.586 113.586 113.072 0.514 RESID 45 (S): HA 4.341 4.341 4.089 0.252 RESID 45 (S): C 175.670 175.670 176.735 -1.065 RESID 45 (S): CA 59.448 59.448 60.941 -1.493 RESID 45 (S): CB 63.658 63.658 63.053 0.605 RESID 45 (S): H 7.996 7.996 8.150 -0.154 RESID 46 (S): N 117.311 117.311 115.961 1.350 RESID 46 (S): HA 4.239 4.239 4.031 0.208 RESID 46 (S): C 175.125 175.125 175.577 -0.452 RESID 46 (S): CA 59.437 59.437 60.167 -0.730 RESID 46 (S): CB 63.378 63.378 62.764 0.614 RESID 46 (S): H 8.082 8.082 7.776 0.306 RESID 47 (K): N 121.877 121.877 122.977 -1.100 RESID 47 (K): HA 4.238 4.238 4.408 -0.170 RESID 47 (K): C 177.311 177.311 175.259 2.052 RESID 47 (K): CA 56.840 56.840 54.491 2.349 RESID 47 (K): CB 32.644 32.644 32.414 0.230 RESID 47 (K): H 7.908 7.908 7.795 0.113 RESID 48 (G): N 108.912 108.912 110.065 -1.153 RESID 48 (G): C 174.353 174.353 174.969 -0.616 RESID 48 (G): CA 45.487 45.487 45.325 0.161 RESID 48 (G): H 8.184 8.184 8.243 -0.059 RESID 49 (K): N 120.301 120.301 122.679 -2.378 RESID 49 (K): HA 4.302 4.302 4.072 0.230 RESID 49 (K): C 176.616 176.616 177.305 -0.689 RESID 49 (K): CA 56.109 56.109 55.958 0.151 RESID 49 (K): CB 32.962 32.962 33.184 -0.222 RESID 49 (K): H 8.031 8.031 8.207 -0.176 RESID 50 (Q): N 121.384 121.384 120.765 0.619 RESID 50 (Q): HA 4.309 4.309 4.178 0.131 RESID 50 (Q): C 176.066 176.066 176.271 -0.205 RESID 50 (Q): CA 55.995 55.995 56.755 -0.760 RESID 50 (Q): CB 29.513 29.513 28.334 1.179 RESID 50 (Q): H 8.392 8.392 8.513 -0.121 RESID 51 (V): N 122.558 122.558 121.063 1.495 RESID 51 (V): HA 4.086 4.086 4.390 -0.304 RESID 51 (V): C 176.076 176.076 175.977 0.099 RESID 51 (V): CA 62.525 62.525 62.212 0.313 RESID 51 (V): CB 32.771 32.771 32.628 0.143 RESID 51 (V): H 8.298 8.298 8.169 0.129 RESID 52 (R): N 125.087 125.087 122.388 2.699 RESID 52 (R): HA 4.301 4.301 4.359 -0.058 RESID 52 (R): C 175.496 175.496 175.653 -0.157 RESID 52 (R): CA 55.931 55.931 57.261 -1.330 RESID 52 (R): CB 31.021 31.021 30.472 0.549 RESID 52 (R): H 8.439 8.439 8.476 -0.037 RESID 53 (N): N 120.409 120.409 119.182 1.227 RESID 53 (N): HA 4.660 4.660 4.894 -0.234 RESID 53 (N): C 174.667 174.667 173.794 0.873 RESID 53 (N): CA 53.181 53.181 52.531 0.650 RESID 53 (N): CB 39.165 39.165 40.018 -0.853 RESID 53 (N): H 8.417 8.417 8.511 -0.094 RESID 54 (F): N 120.884 120.884 120.754 0.130 RESID 54 (F): HA 4.672 4.672 4.968 -0.296 RESID 54 (F): C 174.918 174.918 175.139 -0.221 RESID 54 (F): CA 57.795 57.795 57.782 0.012 RESID 54 (F): CB 39.661 39.661 40.986 -1.325 RESID 54 (F): H 8.277 8.277 8.496 -0.219 N HA C CA CB H RESID 3 (E): 1.137 -0.257 0.246 1.429 0.109 0.888 RESID 4 (F): 4.344 0.555 0.475 -0.524 2.702 0.413 RESID 5 (T): -0.358 -0.137 -0.774 -1.459 2.105 -0.154 RESID 6 (S): -2.267 0.013 0.187 -0.921 0.218 0.180 RESID 7 (S): 3.417 0.495 ----- -2.011 0.991 -0.173 RESID 8 (P): ----- 0.011 0.194 -0.716 -0.030 ----- RESID 9 (R): 3.078 -0.194 2.282 0.785 -1.199 0.913 RESID 10 (G): 0.615 ----- 1.141 0.485 ----- -0.011 RESID 11 (D): 0.682 -0.045 0.811 -0.103 -0.336 0.578 RESID 12 (K): -0.593 -0.227 0.697 1.464 -1.389 0.046 RESID 13 (A): -1.164 -0.086 0.769 -0.930 0.165 -0.327 RESID 14 (A): 1.963 -0.403 1.429 2.025 0.279 0.074 RESID 15 (Y): -2.008 0.121 0.330 -0.724 0.669 0.072 RESID 16 (D): 0.192 0.363 -0.915 -1.479 0.638 0.542 RESID 17 (I): 1.459 0.107 -1.185 -0.881 -0.358 0.304 RESID 18 (L): 6.229 0.491 0.432 -1.920 1.557 0.957 RESID 19 (R): 2.124 -0.178 -0.600 -0.384 0.988 0.069 RESID 20 (R): -1.852 -0.332 1.549 0.524 -0.959 0.025 RESID 21 (C): 4.731 -0.312 2.878 1.863 2.804 0.060 RESID 22 (S): 4.652 -0.094 -1.115 0.337 0.101 0.237 RESID 23 (Q): 6.690 -0.134 0.160 0.772 -0.343 1.384 RESID 24 (C): 1.054 0.003 1.303 -0.048 1.717 0.569 RESID 25 (G): 2.639 ----- -0.211 0.350 ----- -0.813 RESID 26 (I): 2.166 -0.045 -0.240 1.836 -1.349 0.372 RESID 27 (L): -2.263 -0.838 0.731 0.488 -0.697 -0.309 RESID 28 (L): 2.217 -0.098 ----- 0.361 1.952 0.364 RESID 29 (P): ----- 0.336 0.445 -3.165 0.742 ----- RESID 30 (L): 10.108 -0.623 ----- 2.214 -0.104 1.224 RESID 31 (P): ----- -0.125 -0.949 0.544 0.200 ----- RESID 32 (I): -7.914 0.621 -0.631 -2.477 1.281 -0.550 RESID 33 (L): 3.441 -0.053 1.155 0.841 0.150 -0.164 RESID 34 (N): -0.222 0.085 0.191 0.694 -0.151 0.810 RESID 35 (Q): -1.274 0.201 0.421 -0.570 -0.146 0.257 RESID 36 (H): -1.429 0.106 -0.331 -0.246 -1.222 0.426 RESID 37 (Q): 1.816 0.004 -1.326 1.367 2.441 0.519 RESID 38 (E): -1.663 -0.066 -0.697 0.571 0.543 -0.053 RESID 39 (K): -2.988 0.057 -2.146 -1.085 0.575 -0.885 RESID 40 (C): 5.251 -0.404 1.010 0.641 3.725 -0.468 RESID 41 (R): -0.665 0.048 0.082 -0.541 0.953 0.465 RESID 42 (W): 0.391 0.058 -0.130 -1.226 -0.124 -0.256 RESID 43 (L): 1.900 0.041 -0.162 -1.381 0.320 -0.317 RESID 44 (A): 1.174 0.145 -0.149 -0.790 0.471 -0.465 RESID 45 (S): 0.514 0.252 -1.065 -1.493 0.605 -0.154 RESID 46 (S): 1.350 0.208 -0.452 -0.730 0.614 0.306 RESID 47 (K): -1.100 -0.170 2.052 2.349 0.230 0.113 RESID 48 (G): -1.153 ----- -0.616 0.161 ----- -0.059 RESID 49 (K): -2.378 0.230 -0.689 0.151 -0.222 -0.176 RESID 50 (Q): 0.619 0.131 -0.205 -0.760 1.179 -0.121 RESID 51 (V): 1.495 -0.304 0.099 0.313 0.143 0.129 RESID 52 (R): 2.699 -0.058 -0.157 -1.330 0.549 -0.037 RESID 53 (N): 1.227 -0.234 0.873 0.650 -0.853 -0.094 RESID 54 (F): 0.130 -0.296 -0.221 0.012 -1.325 -0.219 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 49 Average Difference: -1.025 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 56 Average Difference: -0.004 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 50 Average Difference: -0.155 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 53 Average Difference: 0.103 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 50 Average Difference: -0.435 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 49 Average Difference: -0.133 +/- 0.478 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.385 0.089 RESID 2 (S): C 174.533 174.533 174.108 0.425 RESID 2 (S): CA 58.351 58.351 56.911 1.440 RESID 2 (S): CB 63.851 63.851 65.883 -2.032 RESID 3 (E): N 123.130 123.130 120.988 2.142 RESID 3 (E): HA 4.236 4.236 4.268 -0.032 RESID 3 (E): C 176.326 176.326 176.840 -0.514 RESID 3 (E): CA 57.082 57.082 56.284 0.798 RESID 3 (E): CB 29.955 29.955 30.056 -0.101 RESID 3 (E): H 8.805 8.805 8.080 0.725 RESID 4 (F): N 120.886 120.886 120.569 0.317 RESID 4 (F): HA 4.709 4.709 4.734 -0.025 RESID 4 (F): C 176.013 176.013 175.850 0.163 RESID 4 (F): CA 57.875 57.875 58.277 -0.402 RESID 4 (F): CB 39.610 39.610 39.415 0.195 RESID 4 (F): H 8.367 8.367 8.187 0.180 RESID 5 (T): N 116.070 116.070 112.872 3.198 RESID 5 (T): HA 4.345 4.345 4.560 -0.215 RESID 5 (T): C 174.189 174.189 174.441 -0.252 RESID 5 (T): CA 61.653 61.653 61.057 0.596 RESID 5 (T): CB 69.973 69.973 70.335 -0.362 RESID 5 (T): H 8.079 8.079 7.868 0.211 RESID 6 (S): N 118.234 118.234 115.805 2.429 RESID 6 (S): HA 4.472 4.472 4.370 0.102 RESID 6 (S): C 174.205 174.205 174.858 -0.653 RESID 6 (S): CA 58.312 58.312 58.865 -0.553 RESID 6 (S): CB 63.812 63.812 63.078 0.734 RESID 6 (S): H 8.307 8.307 8.377 -0.070 RESID 7 (S): N 118.827 118.827 117.529 1.298 RESID 7 (S): HA 4.768 4.768 4.334 0.434 RESID 7 (S): CA 56.540 56.540 57.510 -0.970 RESID 7 (S): CB 63.496 63.496 63.501 -0.005 RESID 7 (S): H 8.351 8.351 8.247 0.104 RESID 8 (P): HA 4.410 4.410 4.462 -0.052 RESID 8 (P): C 177.219 177.219 176.344 0.875 RESID 8 (P): CA 63.515 63.515 63.617 -0.103 RESID 8 (P): CB 32.121 32.121 32.053 0.067 RESID 9 (R): N 120.954 120.954 122.930 -1.976 RESID 9 (R): HA 4.312 4.312 4.448 -0.136 RESID 9 (R): C 177.116 177.116 176.329 0.787 RESID 9 (R): CA 56.315 56.315 55.457 0.858 RESID 9 (R): CB 30.997 30.997 32.041 -1.044 RESID 9 (R): H 8.474 8.474 8.385 0.089 RESID 10 (G): N 109.733 109.733 109.624 0.109 RESID 10 (G): C 174.092 174.092 174.068 0.024 RESID 10 (G): CA 45.488 45.488 44.676 0.812 RESID 10 (G): H 8.390 8.390 8.266 0.124 RESID 11 (D): N 120.653 120.653 119.797 0.856 RESID 11 (D): HA 4.598 4.598 4.605 -0.007 RESID 11 (D): C 176.751 176.751 176.338 0.413 RESID 11 (D): CA 54.505 54.505 54.579 -0.074 RESID 11 (D): CB 41.212 41.212 41.645 -0.433 RESID 11 (D): H 8.327 8.327 8.190 0.137 RESID 12 (K): N 121.545 121.545 126.163 -4.618 RESID 12 (K): HA 4.245 4.245 4.330 -0.085 RESID 12 (K): C 177.091 177.091 175.952 1.139 RESID 12 (K): CA 57.093 57.093 56.431 0.662 RESID 12 (K): CB 32.742 32.742 33.071 -0.328 RESID 12 (K): H 8.297 8.297 8.599 -0.302 RESID 13 (A): N 124.017 124.017 123.344 0.673 RESID 13 (A): HA 4.235 4.235 4.220 0.016 RESID 13 (A): C 178.328 178.328 178.015 0.313 RESID 13 (A): CA 53.169 53.169 52.382 0.787 RESID 13 (A): CB 19.004 19.004 17.722 1.282 RESID 13 (A): H 8.300 8.300 8.378 -0.078 RESID 14 (A): N 122.114 122.114 121.420 0.694 RESID 14 (A): HA 4.208 4.208 4.108 0.100 RESID 14 (A): C 178.028 178.028 177.744 0.284 RESID 14 (A): CA 53.302 53.302 52.991 0.311 RESID 14 (A): CB 18.988 18.988 18.585 0.403 RESID 14 (A): H 8.088 8.088 8.554 -0.466 RESID 15 (Y): N 116.555 116.555 115.043 1.512 RESID 15 (Y): HA 4.296 4.296 4.660 -0.364 RESID 15 (Y): C 175.552 175.552 176.596 -1.044 RESID 15 (Y): CA 58.998 58.998 58.352 0.646 RESID 15 (Y): CB 38.475 38.475 37.473 1.002 RESID 15 (Y): H 7.894 7.894 8.045 -0.151 RESID 16 (D): N 118.857 118.857 118.842 0.015 RESID 16 (D): HA 4.613 4.613 4.531 0.082 RESID 16 (D): C 175.901 175.901 176.668 -0.767 RESID 16 (D): CA 54.563 54.563 55.000 -0.437 RESID 16 (D): CB 41.204 41.204 41.445 -0.241 RESID 16 (D): H 8.061 8.061 7.691 0.370 RESID 17 (I): N 120.990 120.990 117.536 3.454 RESID 17 (I): HA 4.103 4.103 4.294 -0.191 RESID 17 (I): C 174.638 174.638 174.281 0.357 RESID 17 (I): CA 61.095 61.095 61.776 -0.681 RESID 17 (I): CB 38.344 38.344 40.422 -2.078 RESID 17 (I): H 7.735 7.735 7.734 0.001 RESID 18 (L): N 125.553 125.553 119.333 6.220 RESID 18 (L): HA 4.790 4.790 5.092 -0.302 RESID 18 (L): C 177.166 177.166 174.539 2.627 RESID 18 (L): CA 53.797 53.797 53.173 0.624 RESID 18 (L): CB 43.694 43.694 46.302 -2.608 RESID 18 (L): H 8.259 8.259 8.102 0.157 RESID 19 (R): N 123.113 123.113 119.844 3.269 RESID 19 (R): HA 4.539 4.539 4.718 -0.179 RESID 19 (R): C 173.848 173.848 173.801 0.047 RESID 19 (R): CA 53.838 53.838 54.413 -0.575 RESID 19 (R): CB 34.883 34.883 34.036 0.847 RESID 19 (R): H 8.981 8.981 8.882 0.099 RESID 20 (R): N 121.118 121.118 124.922 -3.804 RESID 20 (R): HA 4.905 4.905 5.237 -0.332 RESID 20 (R): C 177.030 177.030 175.774 1.256 RESID 20 (R): CA 55.207 55.207 54.868 0.339 RESID 20 (R): CB 31.916 31.916 32.010 -0.093 RESID 20 (R): H 8.369 8.369 8.487 -0.118 RESID 21 (C): N 126.392 126.392 124.681 1.711 RESID 21 (C): HA 4.463 4.463 4.812 -0.349 RESID 21 (C): C 178.405 178.405 176.274 2.131 RESID 21 (C): CA 59.826 59.826 57.632 2.194 RESID 21 (C): CB 30.912 30.912 27.623 3.289 RESID 21 (C): H 8.789 8.789 8.319 0.470 RESID 22 (S): N 128.050 128.050 123.055 4.995 RESID 22 (S): HA 4.152 4.152 4.160 -0.008 RESID 22 (S): C 173.983 173.983 175.129 -1.146 RESID 22 (S): CA 60.893 60.893 60.492 0.402 RESID 22 (S): CB 63.170 63.170 62.799 0.371 RESID 22 (S): H 9.346 9.346 9.095 0.251 RESID 23 (Q): N 125.648 125.648 116.098 9.550 RESID 23 (Q): HA 4.400 4.400 4.635 -0.235 RESID 23 (Q): C 176.486 176.486 175.596 0.890 RESID 23 (Q): CA 57.309 57.309 55.246 2.063 RESID 23 (Q): CB 29.870 29.870 30.333 -0.463 RESID 23 (Q): H 9.560 9.560 7.853 1.707 RESID 24 (C): N 117.093 117.093 116.937 0.156 RESID 24 (C): HA 4.895 4.895 4.939 -0.044 RESID 24 (C): C 177.193 177.193 176.122 1.071 RESID 24 (C): CA 58.965 58.965 58.948 0.017 RESID 24 (C): CB 32.723 32.723 30.667 2.056 RESID 24 (C): H 8.514 8.514 7.903 0.611 RESID 25 (G): N 112.635 112.635 109.649 2.986 RESID 25 (G): C 173.584 173.584 174.329 -0.745 RESID 25 (G): CA 46.280 46.280 46.015 0.265 RESID 25 (G): H 7.795 7.795 8.359 -0.564 RESID 26 (I): N 121.921 121.921 120.521 1.400 RESID 26 (I): HA 4.095 4.095 4.096 -0.001 RESID 26 (I): C 173.868 173.868 174.655 -0.787 RESID 26 (I): CA 62.686 62.686 60.203 2.483 RESID 26 (I): CB 38.435 38.435 38.785 -0.350 RESID 26 (I): H 8.111 8.111 7.496 0.615 RESID 27 (L): N 124.429 124.429 127.860 -3.431 RESID 27 (L): HA 4.459 4.459 5.243 -0.784 RESID 27 (L): C 176.643 176.643 175.849 0.794 RESID 27 (L): CA 54.371 54.371 53.882 0.489 RESID 27 (L): CB 43.517 43.517 43.871 -0.354 RESID 27 (L): H 7.961 7.961 8.220 -0.259 RESID 28 (L): N 125.778 125.778 124.418 1.360 RESID 28 (L): HA 4.924 4.924 5.002 -0.078 RESID 28 (L): CA 51.921 51.921 51.380 0.541 RESID 28 (L): CB 46.326 46.326 44.006 2.320 RESID 28 (L): H 8.847 8.847 8.416 0.431 RESID 29 (P): HA 4.714 4.714 4.672 0.042 RESID 29 (P): C 178.244 178.244 177.960 0.284 RESID 29 (P): CA 62.424 62.424 65.096 -2.672 RESID 29 (P): CB 33.239 33.239 32.592 0.647 RESID 30 (L): N 124.813 124.813 114.306 10.507 RESID 30 (L): HA 4.078 4.078 4.655 -0.577 RESID 30 (L): CA 59.748 59.748 56.742 3.006 RESID 30 (L): CB 39.913 39.913 40.776 -0.863 RESID 30 (L): H 8.889 8.889 7.711 1.178 RESID 31 (P): HA 4.354 4.354 4.652 -0.298 RESID 31 (P): C 178.305 178.305 176.791 1.514 RESID 31 (P): CA 65.870 65.870 64.582 1.288 RESID 31 (P): CB 31.742 31.742 31.685 0.057 RESID 32 (I): N 110.885 110.885 117.106 -6.221 RESID 32 (I): HA 4.504 4.504 4.249 0.255 RESID 32 (I): C 177.366 177.366 177.611 -0.245 RESID 32 (I): CA 60.981 60.981 61.815 -0.834 RESID 32 (I): CB 38.468 38.468 38.234 0.234 RESID 32 (I): H 7.289 7.289 7.396 -0.107 RESID 33 (L): N 124.452 124.452 123.377 1.075 RESID 33 (L): HA 3.999 3.999 3.991 0.008 RESID 33 (L): C 178.588 178.588 177.283 1.305 RESID 33 (L): CA 58.528 58.528 58.111 0.417 RESID 33 (L): CB 41.641 41.641 41.802 -0.161 RESID 33 (L): H 8.132 8.132 8.141 -0.009 RESID 34 (N): N 117.092 117.092 116.435 0.657 RESID 34 (N): HA 4.438 4.438 4.270 0.168 RESID 34 (N): C 177.791 177.791 177.361 0.430 RESID 34 (N): CA 57.101 57.101 56.579 0.522 RESID 34 (N): CB 37.642 37.642 37.393 0.249 RESID 34 (N): H 8.708 8.708 7.994 0.714 RESID 35 (Q): N 118.707 118.707 120.845 -2.138 RESID 35 (Q): HA 4.190 4.190 4.002 0.188 RESID 35 (Q): C 178.483 178.483 178.421 0.062 RESID 35 (Q): CA 58.552 58.552 58.695 -0.143 RESID 35 (Q): CB 28.608 28.608 28.793 -0.185 RESID 35 (Q): H 8.118 8.118 7.886 0.232 RESID 36 (H): N 118.674 118.674 119.635 -0.961 RESID 36 (H): HA 4.280 4.280 4.222 0.058 RESID 36 (H): C 177.431 177.431 177.262 0.169 RESID 36 (H): CA 59.949 59.949 59.838 0.111 RESID 36 (H): CB 28.673 28.673 29.983 -1.310 RESID 36 (H): H 8.036 8.036 7.782 0.254 RESID 37 (Q): N 118.973 118.973 118.858 0.115 RESID 37 (Q): HA 4.068 4.068 3.910 0.158 RESID 37 (Q): C 177.499 177.499 178.461 -0.962 RESID 37 (Q): CA 59.987 59.987 59.286 0.701 RESID 37 (Q): CB 30.456 30.456 28.772 1.684 RESID 37 (Q): H 9.230 9.230 8.693 0.537 RESID 38 (E): N 117.628 117.628 119.129 -1.501 RESID 38 (E): HA 4.065 4.065 4.064 0.001 RESID 38 (E): C 178.495 178.495 178.973 -0.478 RESID 38 (E): CA 59.380 59.380 59.033 0.347 RESID 38 (E): CB 29.625 29.625 29.155 0.470 RESID 38 (E): H 7.964 7.964 8.157 -0.193 RESID 39 (K): N 117.698 117.698 120.864 -3.166 RESID 39 (K): HA 4.269 4.269 4.168 0.101 RESID 39 (K): C 176.738 176.738 178.852 -2.114 RESID 39 (K): CA 57.514 57.514 58.752 -1.238 RESID 39 (K): CB 32.832 32.832 31.978 0.854 RESID 39 (K): H 7.020 7.020 7.561 -0.541 RESID 40 (C): N 124.171 124.171 119.422 4.749 RESID 40 (C): HA 3.765 3.765 4.062 -0.297 RESID 40 (C): C 178.133 178.133 176.862 1.271 RESID 40 (C): CA 63.295 63.295 62.744 0.551 RESID 40 (C): CB 29.413 29.413 25.487 3.926 RESID 40 (C): H 8.126 8.126 8.395 -0.269 RESID 41 (R): N 119.660 119.660 119.873 -0.213 RESID 41 (R): HA 4.107 4.107 3.982 0.125 RESID 41 (R): C 177.886 177.886 177.971 -0.085 RESID 41 (R): CA 58.166 58.166 59.704 -1.538 RESID 41 (R): CB 30.563 30.563 30.043 0.520 RESID 41 (R): H 8.381 8.381 7.839 0.542 RESID 42 (W): N 121.625 121.625 121.621 0.004 RESID 42 (W): HA 4.385 4.385 4.302 0.083 RESID 42 (W): C 178.302 178.302 178.207 0.095 RESID 42 (W): CA 60.137 60.137 61.884 -1.747 RESID 42 (W): CB 29.325 29.325 29.410 -0.085 RESID 42 (W): H 7.811 7.811 8.529 -0.718 RESID 43 (L): N 122.158 122.158 120.602 1.556 RESID 43 (L): HA 3.923 3.923 3.965 -0.042 RESID 43 (L): C 178.529 178.529 178.759 -0.230 RESID 43 (L): CA 56.747 56.747 58.373 -1.625 RESID 43 (L): CB 42.198 42.198 41.640 0.558 RESID 43 (L): H 8.483 8.483 8.527 -0.044 RESID 44 (A): N 121.923 121.923 120.467 1.456 RESID 44 (A): HA 4.121 4.121 3.939 0.182 RESID 44 (A): C 179.065 179.065 178.938 0.127 RESID 44 (A): CA 53.885 53.885 54.845 -0.960 RESID 44 (A): CB 18.771 18.771 18.403 0.368 RESID 44 (A): H 7.846 7.846 8.115 -0.269 RESID 45 (S): N 113.586 113.586 112.256 1.330 RESID 45 (S): HA 4.341 4.341 4.151 0.190 RESID 45 (S): C 175.670 175.670 176.559 -0.889 RESID 45 (S): CA 59.448 59.448 60.828 -1.380 RESID 45 (S): CB 63.658 63.658 63.410 0.248 RESID 45 (S): H 7.996 7.996 8.105 -0.109 RESID 46 (S): N 117.311 117.311 116.571 0.740 RESID 46 (S): HA 4.239 4.239 4.053 0.186 RESID 46 (S): C 175.125 175.125 176.372 -1.247 RESID 46 (S): CA 59.437 59.437 60.525 -1.088 RESID 46 (S): CB 63.378 63.378 62.990 0.388 RESID 46 (S): H 8.082 8.082 7.771 0.311 RESID 47 (K): N 121.877 121.877 123.004 -1.127 RESID 47 (K): HA 4.238 4.238 4.229 0.009 RESID 47 (K): C 177.311 177.311 177.498 -0.187 RESID 47 (K): CA 56.840 56.840 55.244 1.596 RESID 47 (K): CB 32.644 32.644 30.722 1.922 RESID 47 (K): H 7.908 7.908 7.908 0.000 RESID 48 (G): N 108.912 108.912 107.779 1.133 RESID 48 (G): C 174.353 174.353 174.452 -0.099 RESID 48 (G): CA 45.487 45.487 45.219 0.267 RESID 48 (G): H 8.184 8.184 7.737 0.447 RESID 49 (K): N 120.301 120.301 120.422 -0.121 RESID 49 (K): HA 4.302 4.302 4.538 -0.236 RESID 49 (K): C 176.616 176.616 175.774 0.842 RESID 49 (K): CA 56.109 56.109 55.556 0.553 RESID 49 (K): CB 32.962 32.962 33.859 -0.897 RESID 49 (K): H 8.031 8.031 7.869 0.162 RESID 50 (Q): N 121.384 121.384 122.891 -1.507 RESID 50 (Q): HA 4.309 4.309 4.221 0.088 RESID 50 (Q): C 176.066 176.066 176.746 -0.680 RESID 50 (Q): CA 55.995 55.995 56.691 -0.696 RESID 50 (Q): CB 29.513 29.513 29.012 0.501 RESID 50 (Q): H 8.392 8.392 8.555 -0.163 RESID 51 (V): N 122.558 122.558 119.323 3.235 RESID 51 (V): HA 4.086 4.086 4.288 -0.202 RESID 51 (V): C 176.076 176.076 176.087 -0.011 RESID 51 (V): CA 62.525 62.525 62.089 0.437 RESID 51 (V): CB 32.771 32.771 32.167 0.604 RESID 51 (V): H 8.298 8.298 8.109 0.189 RESID 52 (R): N 125.087 125.087 119.796 5.291 RESID 52 (R): HA 4.301 4.301 4.083 0.218 RESID 52 (R): C 175.496 175.496 174.829 0.667 RESID 52 (R): CA 55.931 55.931 57.209 -1.278 RESID 52 (R): CB 31.021 31.021 28.173 2.848 RESID 52 (R): H 8.439 8.439 8.705 -0.266 RESID 53 (N): N 120.409 120.409 116.418 3.991 RESID 53 (N): HA 4.660 4.660 4.849 -0.189 RESID 53 (N): C 174.667 174.667 175.161 -0.494 RESID 53 (N): CA 53.181 53.181 52.394 0.787 RESID 53 (N): CB 39.165 39.165 39.710 -0.545 RESID 53 (N): H 8.417 8.417 7.842 0.575 RESID 54 (F): N 120.884 120.884 122.115 -1.231 RESID 54 (F): HA 4.672 4.672 4.412 0.260 RESID 54 (F): C 174.918 174.918 176.349 -1.431 RESID 54 (F): CA 57.795 57.795 58.868 -1.073 RESID 54 (F): CB 39.661 39.661 39.629 0.032 RESID 54 (F): H 8.277 8.277 8.828 -0.551 N HA C CA CB H RESID 3 (E): 2.142 -0.032 -0.514 0.798 -0.101 0.725 RESID 4 (F): 0.317 -0.025 0.163 -0.402 0.195 0.180 RESID 5 (T): 3.198 -0.215 -0.252 0.596 -0.362 0.211 RESID 6 (S): 2.429 0.102 -0.653 -0.553 0.734 -0.070 RESID 7 (S): 1.298 0.434 ----- -0.970 -0.005 0.104 RESID 8 (P): ----- -0.052 0.875 -0.103 0.067 ----- RESID 9 (R): -1.976 -0.136 0.787 0.858 -1.044 0.089 RESID 10 (G): 0.109 ----- 0.024 0.812 ----- 0.124 RESID 11 (D): 0.856 -0.007 0.413 -0.074 -0.433 0.137 RESID 12 (K): -4.618 -0.085 1.139 0.662 -0.328 -0.302 RESID 13 (A): 0.673 0.016 0.313 0.787 1.282 -0.078 RESID 14 (A): 0.694 0.100 0.284 0.311 0.403 -0.466 RESID 15 (Y): 1.512 -0.364 -1.044 0.646 1.002 -0.151 RESID 16 (D): 0.015 0.082 -0.767 -0.437 -0.241 0.370 RESID 17 (I): 3.454 -0.191 0.357 -0.681 -2.078 0.001 RESID 18 (L): 6.220 -0.302 2.627 0.624 -2.608 0.157 RESID 19 (R): 3.269 -0.179 0.047 -0.575 0.847 0.099 RESID 20 (R): -3.804 -0.332 1.256 0.339 -0.093 -0.118 RESID 21 (C): 1.711 -0.349 2.131 2.194 3.289 0.470 RESID 22 (S): 4.995 -0.008 -1.146 0.402 0.371 0.251 RESID 23 (Q): 9.550 -0.235 0.890 2.063 -0.463 1.707 RESID 24 (C): 0.156 -0.044 1.071 0.017 2.056 0.611 RESID 25 (G): 2.986 ----- -0.745 0.265 ----- -0.564 RESID 26 (I): 1.400 -0.001 -0.787 2.483 -0.350 0.615 RESID 27 (L): -3.431 -0.784 0.794 0.489 -0.354 -0.259 RESID 28 (L): 1.360 -0.078 ----- 0.541 2.320 0.431 RESID 29 (P): ----- 0.042 0.284 -2.672 0.647 ----- RESID 30 (L): 10.507 -0.577 ----- 3.006 -0.863 1.178 RESID 31 (P): ----- -0.298 1.514 1.288 0.057 ----- RESID 32 (I): -6.221 0.255 -0.245 -0.834 0.234 -0.107 RESID 33 (L): 1.075 0.008 1.305 0.417 -0.161 -0.009 RESID 34 (N): 0.657 0.168 0.430 0.522 0.249 0.714 RESID 35 (Q): -2.138 0.188 0.062 -0.143 -0.185 0.232 RESID 36 (H): -0.961 0.058 0.169 0.111 -1.310 0.254 RESID 37 (Q): 0.115 0.158 -0.962 0.701 1.684 0.537 RESID 38 (E): -1.501 0.001 -0.478 0.347 0.470 -0.193 RESID 39 (K): -3.166 0.101 -2.114 -1.238 0.854 -0.541 RESID 40 (C): 4.749 -0.297 1.271 0.551 3.926 -0.269 RESID 41 (R): -0.213 0.125 -0.085 -1.538 0.520 0.542 RESID 42 (W): 0.004 0.083 0.095 -1.747 -0.085 -0.718 RESID 43 (L): 1.556 -0.042 -0.230 -1.625 0.558 -0.044 RESID 44 (A): 1.456 0.182 0.127 -0.960 0.368 -0.269 RESID 45 (S): 1.330 0.190 -0.889 -1.380 0.248 -0.109 RESID 46 (S): 0.740 0.186 -1.247 -1.088 0.388 0.311 RESID 47 (K): -1.127 0.009 -0.187 1.596 1.922 0.000 RESID 48 (G): 1.133 ----- -0.099 0.267 ----- 0.447 RESID 49 (K): -0.121 -0.236 0.842 0.553 -0.897 0.162 RESID 50 (Q): -1.507 0.088 -0.680 -0.696 0.501 -0.163 RESID 51 (V): 3.235 -0.202 -0.011 0.437 0.604 0.189 RESID 52 (R): 5.291 0.218 0.667 -1.278 2.848 -0.266 RESID 53 (N): 3.991 -0.189 -0.494 0.787 -0.545 0.575 RESID 54 (F): -1.231 0.260 -1.431 -1.073 0.032 -0.551 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 49 Average Difference: -1.065 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 56 Average Difference: 0.022 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 50 Average Difference: -0.106 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 53 Average Difference: -0.129 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 50 Average Difference: -0.283 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 49 Average Difference: -0.126 +/- 0.448 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.642 -0.168 RESID 2 (S): C 174.533 174.533 174.460 0.073 RESID 2 (S): CA 58.351 58.351 57.796 0.555 RESID 2 (S): CB 63.851 63.851 64.991 -1.140 RESID 3 (E): N 123.130 123.130 120.563 2.567 RESID 3 (E): HA 4.236 4.236 4.352 -0.116 RESID 3 (E): C 176.326 176.326 175.636 0.690 RESID 3 (E): CA 57.082 57.082 55.884 1.198 RESID 3 (E): CB 29.955 29.955 29.328 0.627 RESID 3 (E): H 8.805 8.805 8.033 0.772 RESID 4 (F): N 120.886 120.886 120.339 0.547 RESID 4 (F): HA 4.709 4.709 4.456 0.253 RESID 4 (F): C 176.013 176.013 176.664 -0.651 RESID 4 (F): CA 57.875 57.875 58.414 -0.539 RESID 4 (F): CB 39.610 39.610 39.127 0.484 RESID 4 (F): H 8.367 8.367 7.554 0.813 RESID 5 (T): N 116.070 116.070 115.332 0.738 RESID 5 (T): HA 4.345 4.345 4.608 -0.263 RESID 5 (T): C 174.189 174.189 174.837 -0.648 RESID 5 (T): CA 61.653 61.653 61.647 0.006 RESID 5 (T): CB 69.973 69.973 69.081 0.892 RESID 5 (T): H 8.079 8.079 8.589 -0.510 RESID 6 (S): N 118.234 118.234 120.693 -2.459 RESID 6 (S): HA 4.472 4.472 4.736 -0.264 RESID 6 (S): C 174.205 174.205 174.055 0.150 RESID 6 (S): CA 58.312 58.312 58.150 0.162 RESID 6 (S): CB 63.812 63.812 63.119 0.693 RESID 6 (S): H 8.307 8.307 8.529 -0.222 RESID 7 (S): N 118.827 118.827 117.262 1.565 RESID 7 (S): HA 4.768 4.768 4.814 -0.046 RESID 7 (S): CA 56.540 56.540 56.620 -0.080 RESID 7 (S): CB 63.496 63.496 63.397 0.099 RESID 7 (S): H 8.351 8.351 7.875 0.476 RESID 8 (P): HA 4.410 4.410 4.545 -0.135 RESID 8 (P): C 177.219 177.219 175.896 1.323 RESID 8 (P): CA 63.515 63.515 62.991 0.524 RESID 8 (P): CB 32.121 32.121 30.171 1.950 RESID 9 (R): N 120.954 120.954 122.238 -1.284 RESID 9 (R): HA 4.312 4.312 4.552 -0.240 RESID 9 (R): C 177.116 177.116 175.902 1.214 RESID 9 (R): CA 56.315 56.315 55.882 0.433 RESID 9 (R): CB 30.997 30.997 31.958 -0.961 RESID 9 (R): H 8.474 8.474 8.096 0.378 RESID 10 (G): N 109.733 109.733 113.961 -4.228 RESID 10 (G): C 174.092 174.092 173.798 0.294 RESID 10 (G): CA 45.488 45.488 44.996 0.492 RESID 10 (G): H 8.390 8.390 8.510 -0.120 RESID 11 (D): N 120.653 120.653 120.824 -0.171 RESID 11 (D): HA 4.598 4.598 4.452 0.146 RESID 11 (D): C 176.751 176.751 176.205 0.546 RESID 11 (D): CA 54.505 54.505 54.718 -0.213 RESID 11 (D): CB 41.212 41.212 40.625 0.587 RESID 11 (D): H 8.327 8.327 8.504 -0.177 RESID 12 (K): N 121.545 121.545 119.415 2.130 RESID 12 (K): HA 4.245 4.245 4.210 0.035 RESID 12 (K): C 177.091 177.091 176.449 0.642 RESID 12 (K): CA 57.093 57.093 57.390 -0.297 RESID 12 (K): CB 32.742 32.742 32.896 -0.154 RESID 12 (K): H 8.297 8.297 7.920 0.377 RESID 13 (A): N 124.017 124.017 124.386 -0.369 RESID 13 (A): HA 4.235 4.235 4.564 -0.329 RESID 13 (A): C 178.328 178.328 178.546 -0.218 RESID 13 (A): CA 53.169 53.169 52.622 0.547 RESID 13 (A): CB 19.004 19.004 19.070 -0.066 RESID 13 (A): H 8.300 8.300 8.518 -0.218 RESID 14 (A): N 122.114 122.114 124.367 -2.253 RESID 14 (A): HA 4.208 4.208 4.676 -0.468 RESID 14 (A): C 178.028 178.028 176.944 1.084 RESID 14 (A): CA 53.302 53.302 51.522 1.780 RESID 14 (A): CB 18.988 18.988 17.172 1.816 RESID 14 (A): H 8.088 8.088 8.558 -0.470 RESID 15 (Y): N 116.555 116.555 117.937 -1.382 RESID 15 (Y): HA 4.296 4.296 4.191 0.105 RESID 15 (Y): C 175.552 175.552 175.491 0.061 RESID 15 (Y): CA 58.998 58.998 59.315 -0.317 RESID 15 (Y): CB 38.475 38.475 37.851 0.624 RESID 15 (Y): H 7.894 7.894 7.604 0.290 RESID 16 (D): N 118.857 118.857 117.105 1.752 RESID 16 (D): HA 4.613 4.613 4.221 0.392 RESID 16 (D): C 175.901 175.901 176.234 -0.333 RESID 16 (D): CA 54.563 54.563 55.163 -0.600 RESID 16 (D): CB 41.204 41.204 40.901 0.303 RESID 16 (D): H 8.061 8.061 7.702 0.359 RESID 17 (I): N 120.990 120.990 119.344 1.646 RESID 17 (I): HA 4.103 4.103 4.171 -0.068 RESID 17 (I): C 174.638 174.638 174.816 -0.178 RESID 17 (I): CA 61.095 61.095 61.274 -0.179 RESID 17 (I): CB 38.344 38.344 40.311 -1.967 RESID 17 (I): H 7.735 7.735 7.361 0.374 RESID 18 (L): N 125.553 125.553 121.633 3.920 RESID 18 (L): HA 4.790 4.790 4.346 0.444 RESID 18 (L): C 177.166 177.166 176.461 0.705 RESID 18 (L): CA 53.797 53.797 55.717 -1.920 RESID 18 (L): CB 43.694 43.694 42.207 1.487 RESID 18 (L): H 8.259 8.259 7.802 0.457 RESID 19 (R): N 123.113 123.113 123.828 -0.715 RESID 19 (R): HA 4.539 4.539 4.672 -0.133 RESID 19 (R): C 173.848 173.848 174.886 -1.038 RESID 19 (R): CA 53.838 53.838 53.403 0.435 RESID 19 (R): CB 34.883 34.883 33.613 1.270 RESID 19 (R): H 8.981 8.981 8.829 0.152 RESID 20 (R): N 121.118 121.118 125.076 -3.958 RESID 20 (R): HA 4.905 4.905 4.898 0.007 RESID 20 (R): C 177.030 177.030 175.747 1.283 RESID 20 (R): CA 55.207 55.207 54.514 0.693 RESID 20 (R): CB 31.916 31.916 30.140 1.776 RESID 20 (R): H 8.369 8.369 8.501 -0.132 RESID 21 (C): N 126.392 126.392 124.365 2.027 RESID 21 (C): HA 4.463 4.463 4.641 -0.178 RESID 21 (C): C 178.405 178.405 176.430 1.975 RESID 21 (C): CA 59.826 59.826 58.633 1.193 RESID 21 (C): CB 30.912 30.912 27.497 3.415 RESID 21 (C): H 8.789 8.789 8.337 0.452 RESID 22 (S): N 128.050 128.050 124.035 4.015 RESID 22 (S): HA 4.152 4.152 4.268 -0.116 RESID 22 (S): C 173.983 173.983 175.396 -1.413 RESID 22 (S): CA 60.893 60.893 60.987 -0.094 RESID 22 (S): CB 63.170 63.170 63.016 0.154 RESID 22 (S): H 9.346 9.346 9.147 0.199 RESID 23 (Q): N 125.648 125.648 118.898 6.750 RESID 23 (Q): HA 4.400 4.400 4.510 -0.110 RESID 23 (Q): C 176.486 176.486 176.038 0.448 RESID 23 (Q): CA 57.309 57.309 56.731 0.578 RESID 23 (Q): CB 29.870 29.870 30.153 -0.283 RESID 23 (Q): H 9.560 9.560 8.044 1.516 RESID 24 (C): N 117.093 117.093 116.978 0.115 RESID 24 (C): HA 4.895 4.895 5.038 -0.143 RESID 24 (C): C 177.193 177.193 175.981 1.212 RESID 24 (C): CA 58.965 58.965 58.930 0.035 RESID 24 (C): CB 32.723 32.723 30.307 2.416 RESID 24 (C): H 8.514 8.514 7.670 0.844 RESID 25 (G): N 112.635 112.635 110.140 2.495 RESID 25 (G): C 173.584 173.584 174.038 -0.454 RESID 25 (G): CA 46.280 46.280 46.147 0.133 RESID 25 (G): H 7.795 7.795 8.486 -0.691 RESID 26 (I): N 121.921 121.921 120.184 1.737 RESID 26 (I): HA 4.095 4.095 4.201 -0.106 RESID 26 (I): C 173.868 173.868 174.535 -0.667 RESID 26 (I): CA 62.686 62.686 60.715 1.971 RESID 26 (I): CB 38.435 38.435 39.390 -0.955 RESID 26 (I): H 8.111 8.111 7.794 0.317 RESID 27 (L): N 124.429 124.429 128.663 -4.234 RESID 27 (L): HA 4.459 4.459 4.966 -0.507 RESID 27 (L): C 176.643 176.643 175.892 0.751 RESID 27 (L): CA 54.371 54.371 53.970 0.401 RESID 27 (L): CB 43.517 43.517 43.499 0.018 RESID 27 (L): H 7.961 7.961 8.299 -0.338 RESID 28 (L): N 125.778 125.778 124.037 1.741 RESID 28 (L): HA 4.924 4.924 4.978 -0.054 RESID 28 (L): CA 51.921 51.921 51.347 0.574 RESID 28 (L): CB 46.326 46.326 43.896 2.430 RESID 28 (L): H 8.847 8.847 8.432 0.415 RESID 29 (P): HA 4.714 4.714 4.403 0.311 RESID 29 (P): C 178.244 178.244 176.924 1.320 RESID 29 (P): CA 62.424 62.424 65.276 -2.852 RESID 29 (P): CB 33.239 33.239 32.778 0.461 RESID 30 (L): N 124.813 124.813 113.477 11.336 RESID 30 (L): HA 4.078 4.078 4.633 -0.555 RESID 30 (L): CA 59.748 59.748 56.679 3.069 RESID 30 (L): CB 39.913 39.913 40.746 -0.834 RESID 30 (L): H 8.889 8.889 7.573 1.316 RESID 31 (P): HA 4.354 4.354 4.430 -0.076 RESID 31 (P): C 178.305 178.305 178.694 -0.389 RESID 31 (P): CA 65.870 65.870 65.612 0.258 RESID 31 (P): CB 31.742 31.742 31.503 0.239 RESID 32 (I): N 110.885 110.885 117.959 -7.074 RESID 32 (I): HA 4.504 4.504 4.040 0.464 RESID 32 (I): C 177.366 177.366 177.869 -0.503 RESID 32 (I): CA 60.981 60.981 63.174 -2.193 RESID 32 (I): CB 38.468 38.468 37.546 0.922 RESID 32 (I): H 7.289 7.289 7.775 -0.486 RESID 33 (L): N 124.452 124.452 122.604 1.848 RESID 33 (L): HA 3.999 3.999 3.902 0.097 RESID 33 (L): C 178.588 178.588 178.411 0.177 RESID 33 (L): CA 58.528 58.528 58.269 0.259 RESID 33 (L): CB 41.641 41.641 41.776 -0.135 RESID 33 (L): H 8.132 8.132 8.136 -0.004 RESID 34 (N): N 117.092 117.092 116.638 0.454 RESID 34 (N): HA 4.438 4.438 4.376 0.062 RESID 34 (N): C 177.791 177.791 177.672 0.119 RESID 34 (N): CA 57.101 57.101 56.319 0.782 RESID 34 (N): CB 37.642 37.642 37.580 0.062 RESID 34 (N): H 8.708 8.708 7.795 0.913 RESID 35 (Q): N 118.707 118.707 120.122 -1.415 RESID 35 (Q): HA 4.190 4.190 3.993 0.197 RESID 35 (Q): C 178.483 178.483 178.299 0.184 RESID 35 (Q): CA 58.552 58.552 59.115 -0.563 RESID 35 (Q): CB 28.608 28.608 28.860 -0.252 RESID 35 (Q): H 8.118 8.118 8.073 0.045 RESID 36 (H): N 118.674 118.674 119.487 -0.813 RESID 36 (H): HA 4.280 4.280 4.197 0.083 RESID 36 (H): C 177.431 177.431 177.445 -0.014 RESID 36 (H): CA 59.949 59.949 60.000 -0.051 RESID 36 (H): CB 28.673 28.673 29.980 -1.308 RESID 36 (H): H 8.036 8.036 8.102 -0.066 RESID 37 (Q): N 118.973 118.973 119.133 -0.160 RESID 37 (Q): HA 4.068 4.068 4.045 0.023 RESID 37 (Q): C 177.499 177.499 178.395 -0.896 RESID 37 (Q): CA 59.987 59.987 58.743 1.244 RESID 37 (Q): CB 30.456 30.456 28.286 2.170 RESID 37 (Q): H 9.230 9.230 8.728 0.502 RESID 38 (E): N 117.628 117.628 119.158 -1.530 RESID 38 (E): HA 4.065 4.065 4.057 0.008 RESID 38 (E): C 178.495 178.495 179.216 -0.721 RESID 38 (E): CA 59.380 59.380 58.998 0.382 RESID 38 (E): CB 29.625 29.625 29.034 0.591 RESID 38 (E): H 7.964 7.964 8.244 -0.280 RESID 39 (K): N 117.698 117.698 120.730 -3.032 RESID 39 (K): HA 4.269 4.269 4.217 0.052 RESID 39 (K): C 176.738 176.738 178.873 -2.135 RESID 39 (K): CA 57.514 57.514 58.831 -1.317 RESID 39 (K): CB 32.832 32.832 32.333 0.499 RESID 39 (K): H 7.020 7.020 7.644 -0.624 RESID 40 (C): N 124.171 124.171 119.390 4.781 RESID 40 (C): HA 3.765 3.765 4.103 -0.338 RESID 40 (C): C 178.133 178.133 177.426 0.707 RESID 40 (C): CA 63.295 63.295 63.526 -0.231 RESID 40 (C): CB 29.413 29.413 25.747 3.666 RESID 40 (C): H 8.126 8.126 8.509 -0.383 RESID 41 (R): N 119.660 119.660 119.300 0.360 RESID 41 (R): HA 4.107 4.107 4.042 0.065 RESID 41 (R): C 177.886 177.886 178.838 -0.952 RESID 41 (R): CA 58.166 58.166 59.342 -1.176 RESID 41 (R): CB 30.563 30.563 29.550 1.013 RESID 41 (R): H 8.381 8.381 8.278 0.103 RESID 42 (W): N 121.625 121.625 122.032 -0.407 RESID 42 (W): HA 4.385 4.385 4.332 0.053 RESID 42 (W): C 178.302 178.302 178.651 -0.349 RESID 42 (W): CA 60.137 60.137 61.485 -1.348 RESID 42 (W): CB 29.325 29.325 29.451 -0.126 RESID 42 (W): H 7.811 7.811 8.283 -0.472 RESID 43 (L): N 122.158 122.158 119.234 2.924 RESID 43 (L): HA 3.923 3.923 3.881 0.042 RESID 43 (L): C 178.529 178.529 179.090 -0.561 RESID 43 (L): CA 56.747 56.747 58.175 -1.428 RESID 43 (L): CB 42.198 42.198 41.664 0.534 RESID 43 (L): H 8.483 8.483 8.553 -0.070 RESID 44 (A): N 121.923 121.923 121.112 0.811 RESID 44 (A): HA 4.121 4.121 4.026 0.095 RESID 44 (A): C 179.065 179.065 179.446 -0.381 RESID 44 (A): CA 53.885 53.885 54.727 -0.842 RESID 44 (A): CB 18.771 18.771 18.510 0.261 RESID 44 (A): H 7.846 7.846 8.423 -0.577 RESID 45 (S): N 113.586 113.586 113.521 0.065 RESID 45 (S): HA 4.341 4.341 4.163 0.178 RESID 45 (S): C 175.670 175.670 176.139 -0.469 RESID 45 (S): CA 59.448 59.448 61.003 -1.555 RESID 45 (S): CB 63.658 63.658 63.101 0.557 RESID 45 (S): H 7.996 7.996 8.200 -0.204 RESID 46 (S): N 117.311 117.311 116.707 0.604 RESID 46 (S): HA 4.239 4.239 4.094 0.145 RESID 46 (S): C 175.125 175.125 174.567 0.558 RESID 46 (S): CA 59.437 59.437 60.154 -0.717 RESID 46 (S): CB 63.378 63.378 63.443 -0.065 RESID 46 (S): H 8.082 8.082 7.827 0.255 RESID 47 (K): N 121.877 121.877 118.892 2.985 RESID 47 (K): HA 4.238 4.238 4.503 -0.265 RESID 47 (K): C 177.311 177.311 175.276 2.035 RESID 47 (K): CA 56.840 56.840 55.964 0.876 RESID 47 (K): CB 32.644 32.644 33.027 -0.383 RESID 47 (K): H 7.908 7.908 8.040 -0.132 RESID 48 (G): N 108.912 108.912 108.525 0.387 RESID 48 (G): C 174.353 174.353 174.451 -0.098 RESID 48 (G): CA 45.487 45.487 45.539 -0.052 RESID 48 (G): H 8.184 8.184 8.807 -0.623 RESID 49 (K): N 120.301 120.301 117.593 2.708 RESID 49 (K): HA 4.302 4.302 4.311 -0.009 RESID 49 (K): C 176.616 176.616 176.070 0.546 RESID 49 (K): CA 56.109 56.109 56.715 -0.606 RESID 49 (K): CB 32.962 32.962 31.835 1.127 RESID 49 (K): H 8.031 8.031 7.899 0.132 RESID 50 (Q): N 121.384 121.384 119.584 1.800 RESID 50 (Q): HA 4.309 4.309 4.603 -0.294 RESID 50 (Q): C 176.066 176.066 175.832 0.234 RESID 50 (Q): CA 55.995 55.995 55.313 0.682 RESID 50 (Q): CB 29.513 29.513 29.238 0.275 RESID 50 (Q): H 8.392 8.392 7.983 0.409 RESID 51 (V): N 122.558 122.558 115.302 7.256 RESID 51 (V): HA 4.086 4.086 3.979 0.107 RESID 51 (V): C 176.076 176.076 175.202 0.874 RESID 51 (V): CA 62.525 62.525 63.011 -0.486 RESID 51 (V): CB 32.771 32.771 31.407 1.364 RESID 51 (V): H 8.298 8.298 7.803 0.495 RESID 52 (R): N 125.087 125.087 121.243 3.844 RESID 52 (R): HA 4.301 4.301 4.628 -0.327 RESID 52 (R): C 175.496 175.496 175.717 -0.221 RESID 52 (R): CA 55.931 55.931 55.465 0.466 RESID 52 (R): CB 31.021 31.021 31.711 -0.690 RESID 52 (R): H 8.439 8.439 7.705 0.734 RESID 53 (N): N 120.409 120.409 118.807 1.602 RESID 53 (N): HA 4.660 4.660 4.561 0.099 RESID 53 (N): C 174.667 174.667 174.195 0.472 RESID 53 (N): CA 53.181 53.181 53.099 0.082 RESID 53 (N): CB 39.165 39.165 38.589 0.577 RESID 53 (N): H 8.417 8.417 8.457 -0.040 RESID 54 (F): N 120.884 120.884 120.593 0.291 RESID 54 (F): HA 4.672 4.672 4.787 -0.115 RESID 54 (F): C 174.918 174.918 175.357 -0.439 RESID 54 (F): CA 57.795 57.795 57.195 0.600 RESID 54 (F): CB 39.661 39.661 40.928 -1.267 RESID 54 (F): H 8.277 8.277 7.686 0.591 N HA C CA CB H RESID 3 (E): 2.567 -0.116 0.690 1.198 0.627 0.772 RESID 4 (F): 0.547 0.253 -0.651 -0.539 0.484 0.813 RESID 5 (T): 0.738 -0.263 -0.648 0.006 0.892 -0.510 RESID 6 (S): -2.459 -0.264 0.150 0.162 0.693 -0.222 RESID 7 (S): 1.565 -0.046 ----- -0.080 0.099 0.476 RESID 8 (P): ----- -0.135 1.323 0.524 1.950 ----- RESID 9 (R): -1.284 -0.240 1.214 0.433 -0.961 0.378 RESID 10 (G): -4.228 ----- 0.294 0.492 ----- -0.120 RESID 11 (D): -0.171 0.146 0.546 -0.213 0.587 -0.177 RESID 12 (K): 2.130 0.035 0.642 -0.297 -0.154 0.377 RESID 13 (A): -0.369 -0.329 -0.218 0.547 -0.066 -0.218 RESID 14 (A): -2.253 -0.468 1.084 1.780 1.816 -0.470 RESID 15 (Y): -1.382 0.105 0.061 -0.317 0.624 0.290 RESID 16 (D): 1.752 0.392 -0.333 -0.600 0.303 0.359 RESID 17 (I): 1.646 -0.068 -0.178 -0.179 -1.967 0.374 RESID 18 (L): 3.920 0.444 0.705 -1.920 1.487 0.457 RESID 19 (R): -0.715 -0.133 -1.038 0.435 1.270 0.152 RESID 20 (R): -3.958 0.007 1.283 0.693 1.776 -0.132 RESID 21 (C): 2.027 -0.178 1.975 1.193 3.415 0.452 RESID 22 (S): 4.015 -0.116 -1.413 -0.094 0.154 0.199 RESID 23 (Q): 6.750 -0.110 0.448 0.578 -0.283 1.516 RESID 24 (C): 0.115 -0.143 1.212 0.035 2.416 0.844 RESID 25 (G): 2.495 ----- -0.454 0.133 ----- -0.691 RESID 26 (I): 1.737 -0.106 -0.667 1.971 -0.955 0.317 RESID 27 (L): -4.234 -0.507 0.751 0.401 0.018 -0.338 RESID 28 (L): 1.741 -0.054 ----- 0.574 2.430 0.415 RESID 29 (P): ----- 0.311 1.320 -2.852 0.461 ----- RESID 30 (L): 11.336 -0.555 ----- 3.069 -0.834 1.316 RESID 31 (P): ----- -0.076 -0.389 0.258 0.239 ----- RESID 32 (I): -7.074 0.464 -0.503 -2.193 0.922 -0.486 RESID 33 (L): 1.848 0.097 0.177 0.259 -0.135 -0.004 RESID 34 (N): 0.454 0.062 0.119 0.782 0.062 0.913 RESID 35 (Q): -1.415 0.197 0.184 -0.563 -0.252 0.045 RESID 36 (H): -0.813 0.083 -0.014 -0.051 -1.308 -0.066 RESID 37 (Q): -0.160 0.023 -0.896 1.244 2.170 0.502 RESID 38 (E): -1.530 0.008 -0.721 0.382 0.591 -0.280 RESID 39 (K): -3.032 0.052 -2.135 -1.317 0.499 -0.624 RESID 40 (C): 4.781 -0.338 0.707 -0.231 3.666 -0.383 RESID 41 (R): 0.360 0.065 -0.952 -1.176 1.013 0.103 RESID 42 (W): -0.407 0.053 -0.349 -1.348 -0.126 -0.472 RESID 43 (L): 2.924 0.042 -0.561 -1.428 0.534 -0.070 RESID 44 (A): 0.811 0.095 -0.381 -0.842 0.261 -0.577 RESID 45 (S): 0.065 0.178 -0.469 -1.555 0.557 -0.204 RESID 46 (S): 0.604 0.145 0.558 -0.717 -0.065 0.255 RESID 47 (K): 2.985 -0.265 2.035 0.876 -0.383 -0.132 RESID 48 (G): 0.387 ----- -0.098 -0.052 ----- -0.623 RESID 49 (K): 2.708 -0.009 0.546 -0.606 1.127 0.132 RESID 50 (Q): 1.800 -0.294 0.234 0.682 0.275 0.409 RESID 51 (V): 7.256 0.107 0.874 -0.486 1.364 0.495 RESID 52 (R): 3.844 -0.327 -0.221 0.466 -0.690 0.734 RESID 53 (N): 1.602 0.099 0.472 0.082 0.577 -0.040 RESID 54 (F): 0.291 -0.115 -0.439 0.600 -1.267 0.591 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 49 Average Difference: -0.864 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 56 Average Difference: 0.021 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 50 Average Difference: -0.119 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 53 Average Difference: -0.014 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 50 Average Difference: -0.495 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 49 Average Difference: -0.140 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.641 -0.167 RESID 2 (S): C 174.533 174.533 172.521 2.012 RESID 2 (S): CA 58.351 58.351 58.053 0.298 RESID 2 (S): CB 63.851 63.851 65.094 -1.243 RESID 3 (E): N 123.130 123.130 122.825 0.305 RESID 3 (E): HA 4.236 4.236 4.623 -0.387 RESID 3 (E): C 176.326 176.326 175.387 0.939 RESID 3 (E): CA 57.082 57.082 56.589 0.493 RESID 3 (E): CB 29.955 29.955 30.766 -0.811 RESID 3 (E): H 8.805 8.805 8.571 0.234 RESID 4 (F): N 120.886 120.886 128.820 -7.934 RESID 4 (F): HA 4.709 4.709 4.649 0.060 RESID 4 (F): C 176.013 176.013 175.197 0.816 RESID 4 (F): CA 57.875 57.875 57.933 -0.058 RESID 4 (F): CB 39.610 39.610 38.244 1.366 RESID 4 (F): H 8.367 8.367 9.054 -0.687 RESID 5 (T): N 116.070 116.070 118.411 -2.341 RESID 5 (T): HA 4.345 4.345 4.496 -0.151 RESID 5 (T): C 174.189 174.189 174.195 -0.006 RESID 5 (T): CA 61.653 61.653 62.077 -0.424 RESID 5 (T): CB 69.973 69.973 68.684 1.289 RESID 5 (T): H 8.079 8.079 7.921 0.158 RESID 6 (S): N 118.234 118.234 115.407 2.827 RESID 6 (S): HA 4.472 4.472 4.750 -0.278 RESID 6 (S): C 174.205 174.205 173.299 0.906 RESID 6 (S): CA 58.312 58.312 57.325 0.987 RESID 6 (S): CB 63.812 63.812 63.895 -0.083 RESID 6 (S): H 8.307 8.307 7.712 0.595 RESID 7 (S): N 118.827 118.827 117.578 1.249 RESID 7 (S): HA 4.768 4.768 4.739 0.029 RESID 7 (S): CA 56.540 56.540 56.460 0.080 RESID 7 (S): CB 63.496 63.496 64.442 -0.946 RESID 7 (S): H 8.351 8.351 7.985 0.366 RESID 8 (P): HA 4.410 4.410 4.415 -0.005 RESID 8 (P): C 177.219 177.219 175.962 1.257 RESID 8 (P): CA 63.515 63.515 63.966 -0.451 RESID 8 (P): CB 32.121 32.121 32.196 -0.075 RESID 9 (R): N 120.954 120.954 117.739 3.215 RESID 9 (R): HA 4.312 4.312 4.991 -0.679 RESID 9 (R): C 177.116 177.116 174.244 2.872 RESID 9 (R): CA 56.315 56.315 55.285 1.030 RESID 9 (R): CB 30.997 30.997 32.486 -1.489 RESID 9 (R): H 8.474 8.474 7.997 0.477 RESID 10 (G): N 109.733 109.733 108.596 1.137 RESID 10 (G): C 174.092 174.092 172.594 1.498 RESID 10 (G): CA 45.488 45.488 44.897 0.591 RESID 10 (G): H 8.390 8.390 8.976 -0.586 RESID 11 (D): N 120.653 120.653 119.383 1.270 RESID 11 (D): HA 4.598 4.598 4.772 -0.174 RESID 11 (D): C 176.751 176.751 175.031 1.720 RESID 11 (D): CA 54.505 54.505 53.495 1.010 RESID 11 (D): CB 41.212 41.212 42.208 -0.996 RESID 11 (D): H 8.327 8.327 8.182 0.145 RESID 12 (K): N 121.545 121.545 119.371 2.174 RESID 12 (K): HA 4.245 4.245 4.690 -0.445 RESID 12 (K): C 177.091 177.091 175.316 1.775 RESID 12 (K): CA 57.093 57.093 56.041 1.052 RESID 12 (K): CB 32.742 32.742 34.266 -1.524 RESID 12 (K): H 8.297 8.297 8.433 -0.136 RESID 13 (A): N 124.017 124.017 126.769 -2.752 RESID 13 (A): HA 4.235 4.235 4.623 -0.388 RESID 13 (A): C 178.328 178.328 176.868 1.460 RESID 13 (A): CA 53.169 53.169 52.499 0.670 RESID 13 (A): CB 19.004 19.004 19.215 -0.211 RESID 13 (A): H 8.300 8.300 8.442 -0.142 RESID 14 (A): N 122.114 122.114 120.989 1.125 RESID 14 (A): HA 4.208 4.208 4.413 -0.205 RESID 14 (A): C 178.028 178.028 177.511 0.517 RESID 14 (A): CA 53.302 53.302 51.530 1.772 RESID 14 (A): CB 18.988 18.988 19.018 -0.030 RESID 14 (A): H 8.088 8.088 8.136 -0.048 RESID 15 (Y): N 116.555 116.555 121.695 -5.140 RESID 15 (Y): HA 4.296 4.296 4.285 0.011 RESID 15 (Y): C 175.552 175.552 174.677 0.875 RESID 15 (Y): CA 58.998 58.998 57.406 1.592 RESID 15 (Y): CB 38.475 38.475 36.532 1.943 RESID 15 (Y): H 7.894 7.894 8.401 -0.507 RESID 16 (D): N 118.857 118.857 119.367 -0.510 RESID 16 (D): HA 4.613 4.613 4.201 0.412 RESID 16 (D): C 175.901 175.901 175.356 0.545 RESID 16 (D): CA 54.563 54.563 55.630 -1.067 RESID 16 (D): CB 41.204 41.204 39.029 2.175 RESID 16 (D): H 8.061 8.061 8.571 -0.510 RESID 17 (I): N 120.990 120.990 116.621 4.369 RESID 17 (I): HA 4.103 4.103 4.217 -0.114 RESID 17 (I): C 174.638 174.638 174.254 0.384 RESID 17 (I): CA 61.095 61.095 62.194 -1.099 RESID 17 (I): CB 38.344 38.344 39.402 -1.058 RESID 17 (I): H 7.735 7.735 8.010 -0.275 RESID 18 (L): N 125.553 125.553 117.831 7.722 RESID 18 (L): HA 4.790 4.790 4.991 -0.201 RESID 18 (L): C 177.166 177.166 175.022 2.144 RESID 18 (L): CA 53.797 53.797 53.196 0.601 RESID 18 (L): CB 43.694 43.694 45.940 -2.246 RESID 18 (L): H 8.259 8.259 7.514 0.745 RESID 19 (R): N 123.113 123.113 121.127 1.986 RESID 19 (R): HA 4.539 4.539 4.737 -0.198 RESID 19 (R): C 173.848 173.848 174.159 -0.311 RESID 19 (R): CA 53.838 53.838 54.249 -0.411 RESID 19 (R): CB 34.883 34.883 34.165 0.718 RESID 19 (R): H 8.981 8.981 8.689 0.292 RESID 20 (R): N 121.118 121.118 125.423 -4.305 RESID 20 (R): HA 4.905 4.905 5.082 -0.177 RESID 20 (R): C 177.030 177.030 175.440 1.590 RESID 20 (R): CA 55.207 55.207 55.007 0.200 RESID 20 (R): CB 31.916 31.916 32.476 -0.560 RESID 20 (R): H 8.369 8.369 8.460 -0.091 RESID 21 (C): N 126.392 126.392 123.836 2.556 RESID 21 (C): HA 4.463 4.463 4.811 -0.348 RESID 21 (C): C 178.405 178.405 176.179 2.226 RESID 21 (C): CA 59.826 59.826 57.333 2.493 RESID 21 (C): CB 30.912 30.912 28.686 2.226 RESID 21 (C): H 8.789 8.789 8.297 0.492 RESID 22 (S): N 128.050 128.050 123.218 4.832 RESID 22 (S): HA 4.152 4.152 4.252 -0.100 RESID 22 (S): C 173.983 173.983 175.152 -1.169 RESID 22 (S): CA 60.893 60.893 60.817 0.076 RESID 22 (S): CB 63.170 63.170 63.010 0.160 RESID 22 (S): H 9.346 9.346 9.146 0.200 RESID 23 (Q): N 125.648 125.648 118.282 7.366 RESID 23 (Q): HA 4.400 4.400 4.493 -0.093 RESID 23 (Q): C 176.486 176.486 175.755 0.731 RESID 23 (Q): CA 57.309 57.309 56.125 1.184 RESID 23 (Q): CB 29.870 29.870 30.221 -0.351 RESID 23 (Q): H 9.560 9.560 8.350 1.210 RESID 24 (C): N 117.093 117.093 116.681 0.412 RESID 24 (C): HA 4.895 4.895 4.958 -0.063 RESID 24 (C): C 177.193 177.193 176.503 0.690 RESID 24 (C): CA 58.965 58.965 58.529 0.436 RESID 24 (C): CB 32.723 32.723 30.703 2.020 RESID 24 (C): H 8.514 8.514 7.971 0.543 RESID 25 (G): N 112.635 112.635 110.004 2.631 RESID 25 (G): C 173.584 173.584 174.520 -0.936 RESID 25 (G): CA 46.280 46.280 45.855 0.425 RESID 25 (G): H 7.795 7.795 8.450 -0.655 RESID 26 (I): N 121.921 121.921 121.781 0.140 RESID 26 (I): HA 4.095 4.095 4.088 0.007 RESID 26 (I): C 173.868 173.868 174.658 -0.790 RESID 26 (I): CA 62.686 62.686 61.103 1.583 RESID 26 (I): CB 38.435 38.435 38.706 -0.271 RESID 26 (I): H 8.111 8.111 7.261 0.850 RESID 27 (L): N 124.429 124.429 128.416 -3.987 RESID 27 (L): HA 4.459 4.459 5.022 -0.563 RESID 27 (L): C 176.643 176.643 175.809 0.834 RESID 27 (L): CA 54.371 54.371 53.972 0.399 RESID 27 (L): CB 43.517 43.517 43.718 -0.201 RESID 27 (L): H 7.961 7.961 8.237 -0.276 RESID 28 (L): N 125.778 125.778 124.390 1.388 RESID 28 (L): HA 4.924 4.924 4.985 -0.061 RESID 28 (L): CA 51.921 51.921 51.340 0.581 RESID 28 (L): CB 46.326 46.326 43.997 2.329 RESID 28 (L): H 8.847 8.847 8.531 0.316 RESID 29 (P): HA 4.714 4.714 4.695 0.019 RESID 29 (P): C 178.244 178.244 177.620 0.624 RESID 29 (P): CA 62.424 62.424 65.113 -2.689 RESID 29 (P): CB 33.239 33.239 32.581 0.658 RESID 30 (L): N 124.813 124.813 114.456 10.357 RESID 30 (L): HA 4.078 4.078 4.627 -0.549 RESID 30 (L): CA 59.748 59.748 56.543 3.205 RESID 30 (L): CB 39.913 39.913 40.578 -0.665 RESID 30 (L): H 8.889 8.889 7.662 1.227 RESID 31 (P): HA 4.354 4.354 4.409 -0.055 RESID 31 (P): C 178.305 178.305 178.808 -0.503 RESID 31 (P): CA 65.870 65.870 65.407 0.463 RESID 31 (P): CB 31.742 31.742 31.545 0.197 RESID 32 (I): N 110.885 110.885 117.936 -7.051 RESID 32 (I): HA 4.504 4.504 3.904 0.600 RESID 32 (I): C 177.366 177.366 177.926 -0.560 RESID 32 (I): CA 60.981 60.981 63.356 -2.375 RESID 32 (I): CB 38.468 38.468 37.194 1.274 RESID 32 (I): H 7.289 7.289 7.828 -0.539 RESID 33 (L): N 124.452 124.452 120.902 3.550 RESID 33 (L): HA 3.999 3.999 4.035 -0.036 RESID 33 (L): C 178.588 178.588 177.340 1.248 RESID 33 (L): CA 58.528 58.528 57.723 0.805 RESID 33 (L): CB 41.641 41.641 41.419 0.222 RESID 33 (L): H 8.132 8.132 8.265 -0.133 RESID 34 (N): N 117.092 117.092 116.946 0.146 RESID 34 (N): HA 4.438 4.438 4.317 0.121 RESID 34 (N): C 177.791 177.791 177.573 0.218 RESID 34 (N): CA 57.101 57.101 56.498 0.603 RESID 34 (N): CB 37.642 37.642 37.836 -0.194 RESID 34 (N): H 8.708 8.708 7.893 0.815 RESID 35 (Q): N 118.707 118.707 119.367 -0.660 RESID 35 (Q): HA 4.190 4.190 4.046 0.144 RESID 35 (Q): C 178.483 178.483 178.075 0.408 RESID 35 (Q): CA 58.552 58.552 58.743 -0.191 RESID 35 (Q): CB 28.608 28.608 28.355 0.254 RESID 35 (Q): H 8.118 8.118 7.815 0.303 RESID 36 (H): N 118.674 118.674 120.302 -1.628 RESID 36 (H): HA 4.280 4.280 4.236 0.044 RESID 36 (H): C 177.431 177.431 177.350 0.081 RESID 36 (H): CA 59.949 59.949 60.201 -0.252 RESID 36 (H): CB 28.673 28.673 30.002 -1.329 RESID 36 (H): H 8.036 8.036 7.711 0.325 RESID 37 (Q): N 118.973 118.973 119.614 -0.641 RESID 37 (Q): HA 4.068 4.068 4.010 0.058 RESID 37 (Q): C 177.499 177.499 178.395 -0.896 RESID 37 (Q): CA 59.987 59.987 59.665 0.322 RESID 37 (Q): CB 30.456 30.456 28.657 1.799 RESID 37 (Q): H 9.230 9.230 8.726 0.504 RESID 38 (E): N 117.628 117.628 118.957 -1.329 RESID 38 (E): HA 4.065 4.065 3.995 0.070 RESID 38 (E): C 178.495 178.495 178.928 -0.433 RESID 38 (E): CA 59.380 59.380 59.243 0.137 RESID 38 (E): CB 29.625 29.625 29.526 0.099 RESID 38 (E): H 7.964 7.964 7.955 0.009 RESID 39 (K): N 117.698 117.698 120.954 -3.256 RESID 39 (K): HA 4.269 4.269 4.141 0.128 RESID 39 (K): C 176.738 176.738 178.828 -2.090 RESID 39 (K): CA 57.514 57.514 58.911 -1.397 RESID 39 (K): CB 32.832 32.832 31.872 0.960 RESID 39 (K): H 7.020 7.020 7.781 -0.761 RESID 40 (C): N 124.171 124.171 118.814 5.357 RESID 40 (C): HA 3.765 3.765 4.124 -0.359 RESID 40 (C): C 178.133 178.133 177.315 0.818 RESID 40 (C): CA 63.295 63.295 63.561 -0.266 RESID 40 (C): CB 29.413 29.413 25.723 3.690 RESID 40 (C): H 8.126 8.126 8.388 -0.262 RESID 41 (R): N 119.660 119.660 119.366 0.294 RESID 41 (R): HA 4.107 4.107 4.007 0.100 RESID 41 (R): C 177.886 177.886 178.491 -0.605 RESID 41 (R): CA 58.166 58.166 59.065 -0.899 RESID 41 (R): CB 30.563 30.563 29.563 1.000 RESID 41 (R): H 8.381 8.381 7.996 0.385 RESID 42 (W): N 121.625 121.625 121.965 -0.340 RESID 42 (W): HA 4.385 4.385 4.357 0.028 RESID 42 (W): C 178.302 178.302 178.503 -0.201 RESID 42 (W): CA 60.137 60.137 61.310 -1.173 RESID 42 (W): CB 29.325 29.325 29.455 -0.130 RESID 42 (W): H 7.811 7.811 8.435 -0.624 RESID 43 (L): N 122.158 122.158 121.503 0.655 RESID 43 (L): HA 3.923 3.923 4.214 -0.291 RESID 43 (L): C 178.529 178.529 178.993 -0.464 RESID 43 (L): CA 56.747 56.747 57.816 -1.069 RESID 43 (L): CB 42.198 42.198 41.819 0.380 RESID 43 (L): H 8.483 8.483 8.707 -0.224 RESID 44 (A): N 121.923 121.923 120.384 1.539 RESID 44 (A): HA 4.121 4.121 3.972 0.149 RESID 44 (A): C 179.065 179.065 179.010 0.055 RESID 44 (A): CA 53.885 53.885 54.938 -1.053 RESID 44 (A): CB 18.771 18.771 18.214 0.557 RESID 44 (A): H 7.846 7.846 8.176 -0.330 RESID 45 (S): N 113.586 113.586 112.638 0.948 RESID 45 (S): HA 4.341 4.341 4.151 0.190 RESID 45 (S): C 175.670 175.670 176.225 -0.555 RESID 45 (S): CA 59.448 59.448 60.597 -1.149 RESID 45 (S): CB 63.658 63.658 63.417 0.241 RESID 45 (S): H 7.996 7.996 7.903 0.093 RESID 46 (S): N 117.311 117.311 115.792 1.519 RESID 46 (S): HA 4.239 4.239 4.049 0.190 RESID 46 (S): C 175.125 175.125 176.398 -1.273 RESID 46 (S): CA 59.437 59.437 59.876 -0.439 RESID 46 (S): CB 63.378 63.378 62.990 0.388 RESID 46 (S): H 8.082 8.082 7.812 0.270 RESID 47 (K): N 121.877 121.877 125.033 -3.156 RESID 47 (K): HA 4.238 4.238 4.226 0.012 RESID 47 (K): C 177.311 177.311 176.245 1.066 RESID 47 (K): CA 56.840 56.840 54.127 2.713 RESID 47 (K): CB 32.644 32.644 31.033 1.611 RESID 47 (K): H 7.908 7.908 7.679 0.229 RESID 48 (G): N 108.912 108.912 110.423 -1.511 RESID 48 (G): C 174.353 174.353 174.720 -0.367 RESID 48 (G): CA 45.487 45.487 45.836 -0.349 RESID 48 (G): H 8.184 8.184 7.805 0.379 RESID 49 (K): N 120.301 120.301 122.764 -2.463 RESID 49 (K): HA 4.302 4.302 4.214 0.088 RESID 49 (K): C 176.616 176.616 177.187 -0.571 RESID 49 (K): CA 56.109 56.109 56.279 -0.170 RESID 49 (K): CB 32.962 32.962 33.115 -0.153 RESID 49 (K): H 8.031 8.031 8.232 -0.201 RESID 50 (Q): N 121.384 121.384 120.092 1.292 RESID 50 (Q): HA 4.309 4.309 4.406 -0.097 RESID 50 (Q): C 176.066 176.066 175.155 0.911 RESID 50 (Q): CA 55.995 55.995 55.394 0.601 RESID 50 (Q): CB 29.513 29.513 28.623 0.890 RESID 50 (Q): H 8.392 8.392 8.446 -0.054 RESID 51 (V): N 122.558 122.558 116.676 5.882 RESID 51 (V): HA 4.086 4.086 4.015 0.071 RESID 51 (V): C 176.076 176.076 175.899 0.177 RESID 51 (V): CA 62.525 62.525 62.065 0.460 RESID 51 (V): CB 32.771 32.771 32.462 0.310 RESID 51 (V): H 8.298 8.298 7.540 0.758 RESID 52 (R): N 125.087 125.087 123.050 2.037 RESID 52 (R): HA 4.301 4.301 4.184 0.117 RESID 52 (R): C 175.496 175.496 175.929 -0.433 RESID 52 (R): CA 55.931 55.931 56.920 -0.989 RESID 52 (R): CB 31.021 31.021 30.168 0.853 RESID 52 (R): H 8.439 8.439 8.328 0.111 RESID 53 (N): N 120.409 120.409 121.471 -1.062 RESID 53 (N): HA 4.660 4.660 4.846 -0.186 RESID 53 (N): C 174.667 174.667 174.221 0.446 RESID 53 (N): CA 53.181 53.181 53.369 -0.188 RESID 53 (N): CB 39.165 39.165 39.312 -0.147 RESID 53 (N): H 8.417 8.417 8.516 -0.099 RESID 54 (F): N 120.884 120.884 122.477 -1.593 RESID 54 (F): HA 4.672 4.672 4.886 -0.214 RESID 54 (F): C 174.918 174.918 175.849 -0.931 RESID 54 (F): CA 57.795 57.795 57.417 0.378 RESID 54 (F): CB 39.661 39.661 39.881 -0.220 RESID 54 (F): H 8.277 8.277 8.359 -0.082 N HA C CA CB H RESID 3 (E): 0.305 -0.387 0.939 0.493 -0.811 0.234 RESID 4 (F): -7.934 0.060 0.816 -0.058 1.366 -0.687 RESID 5 (T): -2.341 -0.151 -0.006 -0.424 1.289 0.158 RESID 6 (S): 2.827 -0.278 0.906 0.987 -0.083 0.595 RESID 7 (S): 1.249 0.029 ----- 0.080 -0.946 0.366 RESID 8 (P): ----- -0.005 1.257 -0.451 -0.075 ----- RESID 9 (R): 3.215 -0.679 2.872 1.030 -1.489 0.477 RESID 10 (G): 1.137 ----- 1.498 0.591 ----- -0.586 RESID 11 (D): 1.270 -0.174 1.720 1.010 -0.996 0.145 RESID 12 (K): 2.174 -0.445 1.775 1.052 -1.524 -0.136 RESID 13 (A): -2.752 -0.388 1.460 0.670 -0.211 -0.142 RESID 14 (A): 1.125 -0.205 0.517 1.772 -0.030 -0.048 RESID 15 (Y): -5.140 0.011 0.875 1.592 1.943 -0.507 RESID 16 (D): -0.510 0.412 0.545 -1.067 2.175 -0.510 RESID 17 (I): 4.369 -0.114 0.384 -1.099 -1.058 -0.275 RESID 18 (L): 7.722 -0.201 2.144 0.601 -2.246 0.745 RESID 19 (R): 1.986 -0.198 -0.311 -0.411 0.718 0.292 RESID 20 (R): -4.305 -0.177 1.590 0.200 -0.560 -0.091 RESID 21 (C): 2.556 -0.348 2.226 2.493 2.226 0.492 RESID 22 (S): 4.832 -0.100 -1.169 0.076 0.160 0.200 RESID 23 (Q): 7.366 -0.093 0.731 1.184 -0.351 1.210 RESID 24 (C): 0.412 -0.063 0.690 0.436 2.020 0.543 RESID 25 (G): 2.631 ----- -0.936 0.425 ----- -0.655 RESID 26 (I): 0.140 0.007 -0.790 1.583 -0.271 0.850 RESID 27 (L): -3.987 -0.563 0.834 0.399 -0.201 -0.276 RESID 28 (L): 1.388 -0.061 ----- 0.581 2.329 0.316 RESID 29 (P): ----- 0.019 0.624 -2.689 0.658 ----- RESID 30 (L): 10.357 -0.549 ----- 3.205 -0.665 1.227 RESID 31 (P): ----- -0.055 -0.503 0.463 0.197 ----- RESID 32 (I): -7.051 0.600 -0.560 -2.375 1.274 -0.539 RESID 33 (L): 3.550 -0.036 1.248 0.805 0.222 -0.133 RESID 34 (N): 0.146 0.121 0.218 0.603 -0.194 0.815 RESID 35 (Q): -0.660 0.144 0.408 -0.191 0.254 0.303 RESID 36 (H): -1.628 0.044 0.081 -0.252 -1.329 0.325 RESID 37 (Q): -0.641 0.058 -0.896 0.322 1.799 0.504 RESID 38 (E): -1.329 0.070 -0.433 0.137 0.099 0.009 RESID 39 (K): -3.256 0.128 -2.090 -1.397 0.960 -0.761 RESID 40 (C): 5.357 -0.359 0.818 -0.266 3.690 -0.262 RESID 41 (R): 0.294 0.100 -0.605 -0.899 1.000 0.385 RESID 42 (W): -0.340 0.028 -0.201 -1.173 -0.130 -0.624 RESID 43 (L): 0.655 -0.291 -0.464 -1.069 0.380 -0.224 RESID 44 (A): 1.539 0.149 0.055 -1.053 0.557 -0.330 RESID 45 (S): 0.948 0.190 -0.555 -1.149 0.241 0.093 RESID 46 (S): 1.519 0.190 -1.273 -0.439 0.388 0.270 RESID 47 (K): -3.156 0.012 1.066 2.713 1.611 0.229 RESID 48 (G): -1.511 ----- -0.367 -0.349 ----- 0.379 RESID 49 (K): -2.463 0.088 -0.571 -0.170 -0.153 -0.201 RESID 50 (Q): 1.292 -0.097 0.911 0.601 0.890 -0.054 RESID 51 (V): 5.882 0.071 0.177 0.460 0.310 0.758 RESID 52 (R): 2.037 0.117 -0.433 -0.989 0.853 0.111 RESID 53 (N): -1.062 -0.186 0.446 -0.188 -0.147 -0.099 RESID 54 (F): -1.593 -0.214 -0.931 0.378 -0.220 -0.082 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 49 Average Difference: -0.584 +/- 3.559 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 56 Average Difference: 0.062 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 50 Average Difference: -0.375 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 53 Average Difference: -0.171 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 50 Average Difference: -0.293 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 49 Average Difference: -0.098 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.677 -0.203 RESID 2 (S): C 174.533 174.533 172.661 1.872 RESID 2 (S): CA 58.351 58.351 57.553 0.798 RESID 2 (S): CB 63.851 63.851 65.875 -2.024 RESID 3 (E): N 123.130 123.130 121.344 1.786 RESID 3 (E): HA 4.236 4.236 4.390 -0.154 RESID 3 (E): C 176.326 176.326 174.727 1.599 RESID 3 (E): CA 57.082 57.082 56.112 0.970 RESID 3 (E): CB 29.955 29.955 30.440 -0.485 RESID 3 (E): H 8.805 8.805 8.287 0.518 RESID 4 (F): N 120.886 120.886 118.732 2.154 RESID 4 (F): HA 4.709 4.709 4.861 -0.152 RESID 4 (F): C 176.013 176.013 175.856 0.157 RESID 4 (F): CA 57.875 57.875 56.679 1.196 RESID 4 (F): CB 39.610 39.610 40.825 -1.215 RESID 4 (F): H 8.367 8.367 8.634 -0.267 RESID 5 (T): N 116.070 116.070 116.106 -0.036 RESID 5 (T): HA 4.345 4.345 4.346 -0.001 RESID 5 (T): C 174.189 174.189 174.098 0.091 RESID 5 (T): CA 61.653 61.653 62.847 -1.194 RESID 5 (T): CB 69.973 69.973 69.172 0.801 RESID 5 (T): H 8.079 8.079 8.311 -0.232 RESID 6 (S): N 118.234 118.234 118.571 -0.337 RESID 6 (S): HA 4.472 4.472 4.746 -0.274 RESID 6 (S): C 174.205 174.205 173.667 0.538 RESID 6 (S): CA 58.312 58.312 58.042 0.270 RESID 6 (S): CB 63.812 63.812 63.683 0.129 RESID 6 (S): H 8.307 8.307 8.481 -0.174 RESID 7 (S): N 118.827 118.827 121.948 -3.121 RESID 7 (S): HA 4.768 4.768 4.779 -0.011 RESID 7 (S): CA 56.540 56.540 56.428 0.112 RESID 7 (S): CB 63.496 63.496 63.509 -0.013 RESID 7 (S): H 8.351 8.351 8.570 -0.219 RESID 8 (P): HA 4.410 4.410 4.533 -0.123 RESID 8 (P): C 177.219 177.219 176.761 0.458 RESID 8 (P): CA 63.515 63.515 62.660 0.855 RESID 8 (P): CB 32.121 32.121 32.195 -0.074 RESID 9 (R): N 120.954 120.954 121.698 -0.744 RESID 9 (R): HA 4.312 4.312 4.313 -0.001 RESID 9 (R): C 177.116 177.116 176.735 0.381 RESID 9 (R): CA 56.315 56.315 56.098 0.217 RESID 9 (R): CB 30.997 30.997 30.720 0.278 RESID 9 (R): H 8.474 8.474 8.446 0.028 RESID 10 (G): N 109.733 109.733 109.089 0.644 RESID 10 (G): C 174.092 174.092 174.210 -0.118 RESID 10 (G): CA 45.488 45.488 44.383 1.105 RESID 10 (G): H 8.390 8.390 8.178 0.212 RESID 11 (D): N 120.653 120.653 119.244 1.409 RESID 11 (D): HA 4.598 4.598 4.478 0.120 RESID 11 (D): C 176.751 176.751 175.653 1.098 RESID 11 (D): CA 54.505 54.505 54.560 -0.055 RESID 11 (D): CB 41.212 41.212 41.585 -0.373 RESID 11 (D): H 8.327 8.327 8.274 0.053 RESID 12 (K): N 121.545 121.545 122.069 -0.524 RESID 12 (K): HA 4.245 4.245 4.545 -0.300 RESID 12 (K): C 177.091 177.091 176.466 0.625 RESID 12 (K): CA 57.093 57.093 55.749 1.344 RESID 12 (K): CB 32.742 32.742 34.177 -1.435 RESID 12 (K): H 8.297 8.297 8.459 -0.162 RESID 13 (A): N 124.017 124.017 130.040 -6.023 RESID 13 (A): HA 4.235 4.235 4.424 -0.189 RESID 13 (A): C 178.328 178.328 176.800 1.528 RESID 13 (A): CA 53.169 53.169 52.758 0.411 RESID 13 (A): CB 19.004 19.004 17.333 1.671 RESID 13 (A): H 8.300 8.300 8.960 -0.660 RESID 14 (A): N 122.114 122.114 123.231 -1.117 RESID 14 (A): HA 4.208 4.208 4.249 -0.041 RESID 14 (A): C 178.028 178.028 178.108 -0.080 RESID 14 (A): CA 53.302 53.302 52.020 1.282 RESID 14 (A): CB 18.988 18.988 19.697 -0.709 RESID 14 (A): H 8.088 8.088 7.946 0.142 RESID 15 (Y): N 116.555 116.555 117.911 -1.356 RESID 15 (Y): HA 4.296 4.296 4.097 0.199 RESID 15 (Y): C 175.552 175.552 174.797 0.755 RESID 15 (Y): CA 58.998 58.998 59.024 -0.026 RESID 15 (Y): CB 38.475 38.475 37.332 1.143 RESID 15 (Y): H 7.894 7.894 8.674 -0.780 RESID 16 (D): N 118.857 118.857 119.022 -0.165 RESID 16 (D): HA 4.613 4.613 4.677 -0.064 RESID 16 (D): C 175.901 175.901 177.455 -1.554 RESID 16 (D): CA 54.563 54.563 54.549 0.014 RESID 16 (D): CB 41.204 41.204 40.697 0.507 RESID 16 (D): H 8.061 8.061 8.168 -0.107 RESID 17 (I): N 120.990 120.990 121.223 -0.233 RESID 17 (I): HA 4.103 4.103 4.113 -0.010 RESID 17 (I): C 174.638 174.638 175.410 -0.772 RESID 17 (I): CA 61.095 61.095 62.261 -1.166 RESID 17 (I): CB 38.344 38.344 37.977 0.367 RESID 17 (I): H 7.735 7.735 7.766 -0.031 RESID 18 (L): N 125.553 125.553 120.488 5.065 RESID 18 (L): HA 4.790 4.790 4.327 0.463 RESID 18 (L): C 177.166 177.166 176.768 0.398 RESID 18 (L): CA 53.797 53.797 54.953 -1.157 RESID 18 (L): CB 43.694 43.694 42.157 1.537 RESID 18 (L): H 8.259 8.259 7.519 0.740 RESID 19 (R): N 123.113 123.113 122.995 0.118 RESID 19 (R): HA 4.539 4.539 4.631 -0.092 RESID 19 (R): C 173.848 173.848 173.767 0.081 RESID 19 (R): CA 53.838 53.838 54.032 -0.194 RESID 19 (R): CB 34.883 34.883 33.776 1.107 RESID 19 (R): H 8.981 8.981 8.894 0.087 RESID 20 (R): N 121.118 121.118 122.695 -1.577 RESID 20 (R): HA 4.905 4.905 5.208 -0.303 RESID 20 (R): C 177.030 177.030 174.932 2.098 RESID 20 (R): CA 55.207 55.207 54.095 1.112 RESID 20 (R): CB 31.916 31.916 32.676 -0.760 RESID 20 (R): H 8.369 8.369 8.181 0.188 RESID 21 (C): N 126.392 126.392 121.605 4.787 RESID 21 (C): HA 4.463 4.463 4.735 -0.272 RESID 21 (C): C 178.405 178.405 176.131 2.274 RESID 21 (C): CA 59.826 59.826 57.868 1.958 RESID 21 (C): CB 30.912 30.912 28.135 2.777 RESID 21 (C): H 8.789 8.789 8.209 0.580 RESID 22 (S): N 128.050 128.050 123.804 4.246 RESID 22 (S): HA 4.152 4.152 4.332 -0.180 RESID 22 (S): C 173.983 173.983 174.821 -0.838 RESID 22 (S): CA 60.893 60.893 60.858 0.035 RESID 22 (S): CB 63.170 63.170 62.950 0.220 RESID 22 (S): H 9.346 9.346 9.105 0.241 RESID 23 (Q): N 125.648 125.648 118.866 6.782 RESID 23 (Q): HA 4.400 4.400 4.444 -0.044 RESID 23 (Q): C 176.486 176.486 176.497 -0.011 RESID 23 (Q): CA 57.309 57.309 57.117 0.191 RESID 23 (Q): CB 29.870 29.870 30.430 -0.560 RESID 23 (Q): H 9.560 9.560 8.013 1.547 RESID 24 (C): N 117.093 117.093 117.895 -0.802 RESID 24 (C): HA 4.895 4.895 4.817 0.078 RESID 24 (C): C 177.193 177.193 175.803 1.390 RESID 24 (C): CA 58.965 58.965 58.459 0.506 RESID 24 (C): CB 32.723 32.723 28.837 3.886 RESID 24 (C): H 8.514 8.514 7.999 0.515 RESID 25 (G): N 112.635 112.635 108.525 4.110 RESID 25 (G): C 173.584 173.584 174.107 -0.523 RESID 25 (G): CA 46.280 46.280 45.439 0.841 RESID 25 (G): H 7.795 7.795 8.202 -0.407 RESID 26 (I): N 121.921 121.921 120.640 1.281 RESID 26 (I): HA 4.095 4.095 4.030 0.065 RESID 26 (I): C 173.868 173.868 174.194 -0.326 RESID 26 (I): CA 62.686 62.686 61.029 1.657 RESID 26 (I): CB 38.435 38.435 39.172 -0.737 RESID 26 (I): H 8.111 8.111 7.771 0.340 RESID 27 (L): N 124.429 124.429 125.560 -1.131 RESID 27 (L): HA 4.459 4.459 5.045 -0.586 RESID 27 (L): C 176.643 176.643 175.270 1.373 RESID 27 (L): CA 54.371 54.371 54.070 0.301 RESID 27 (L): CB 43.517 43.517 43.908 -0.391 RESID 27 (L): H 7.961 7.961 8.084 -0.123 RESID 28 (L): N 125.778 125.778 122.115 3.663 RESID 28 (L): HA 4.924 4.924 4.952 -0.028 RESID 28 (L): CA 51.921 51.921 51.504 0.417 RESID 28 (L): CB 46.326 46.326 43.281 3.046 RESID 28 (L): H 8.847 8.847 8.693 0.154 RESID 29 (P): HA 4.714 4.714 4.420 0.294 RESID 29 (P): C 178.244 178.244 177.120 1.124 RESID 29 (P): CA 62.424 62.424 65.692 -3.268 RESID 29 (P): CB 33.239 33.239 32.440 0.799 RESID 30 (L): N 124.813 124.813 115.025 9.788 RESID 30 (L): HA 4.078 4.078 4.724 -0.646 RESID 30 (L): CA 59.748 59.748 57.337 2.410 RESID 30 (L): CB 39.913 39.913 40.205 -0.292 RESID 30 (L): H 8.889 8.889 7.598 1.291 RESID 31 (P): HA 4.354 4.354 4.464 -0.110 RESID 31 (P): C 178.305 178.305 179.260 -0.955 RESID 31 (P): CA 65.870 65.870 65.440 0.430 RESID 31 (P): CB 31.742 31.742 31.450 0.292 RESID 32 (I): N 110.885 110.885 119.186 -8.301 RESID 32 (I): HA 4.504 4.504 3.924 0.580 RESID 32 (I): C 177.366 177.366 177.949 -0.583 RESID 32 (I): CA 60.981 60.981 63.217 -2.236 RESID 32 (I): CB 38.468 38.468 36.951 1.517 RESID 32 (I): H 7.289 7.289 7.774 -0.485 RESID 33 (L): N 124.452 124.452 120.420 4.032 RESID 33 (L): HA 3.999 3.999 4.041 -0.042 RESID 33 (L): C 178.588 178.588 177.589 0.999 RESID 33 (L): CA 58.528 58.528 57.754 0.774 RESID 33 (L): CB 41.641 41.641 41.511 0.130 RESID 33 (L): H 8.132 8.132 8.218 -0.086 RESID 34 (N): N 117.092 117.092 117.090 0.002 RESID 34 (N): HA 4.438 4.438 4.307 0.131 RESID 34 (N): C 177.791 177.791 177.004 0.787 RESID 34 (N): CA 57.101 57.101 56.563 0.538 RESID 34 (N): CB 37.642 37.642 38.197 -0.555 RESID 34 (N): H 8.708 8.708 7.793 0.915 RESID 35 (Q): N 118.707 118.707 119.011 -0.304 RESID 35 (Q): HA 4.190 4.190 3.966 0.224 RESID 35 (Q): C 178.483 178.483 178.287 0.196 RESID 35 (Q): CA 58.552 58.552 59.143 -0.591 RESID 35 (Q): CB 28.608 28.608 28.738 -0.130 RESID 35 (Q): H 8.118 8.118 7.800 0.318 RESID 36 (H): N 118.674 118.674 119.910 -1.236 RESID 36 (H): HA 4.280 4.280 4.213 0.067 RESID 36 (H): C 177.431 177.431 177.561 -0.130 RESID 36 (H): CA 59.949 59.949 60.342 -0.393 RESID 36 (H): CB 28.673 28.673 29.896 -1.223 RESID 36 (H): H 8.036 8.036 7.657 0.379 RESID 37 (Q): N 118.973 118.973 117.621 1.352 RESID 37 (Q): HA 4.068 4.068 4.002 0.066 RESID 37 (Q): C 177.499 177.499 178.648 -1.149 RESID 37 (Q): CA 59.987 59.987 58.788 1.199 RESID 37 (Q): CB 30.456 30.456 28.037 2.419 RESID 37 (Q): H 9.230 9.230 8.700 0.530 RESID 38 (E): N 117.628 117.628 119.483 -1.855 RESID 38 (E): HA 4.065 4.065 4.086 -0.021 RESID 38 (E): C 178.495 178.495 179.054 -0.559 RESID 38 (E): CA 59.380 59.380 59.013 0.367 RESID 38 (E): CB 29.625 29.625 29.128 0.497 RESID 38 (E): H 7.964 7.964 8.105 -0.141 RESID 39 (K): N 117.698 117.698 121.090 -3.392 RESID 39 (K): HA 4.269 4.269 4.173 0.096 RESID 39 (K): C 176.738 176.738 178.952 -2.214 RESID 39 (K): CA 57.514 57.514 58.823 -1.309 RESID 39 (K): CB 32.832 32.832 31.939 0.893 RESID 39 (K): H 7.020 7.020 7.893 -0.873 RESID 40 (C): N 124.171 124.171 119.187 4.984 RESID 40 (C): HA 3.765 3.765 4.154 -0.389 RESID 40 (C): C 178.133 178.133 177.431 0.702 RESID 40 (C): CA 63.295 63.295 63.459 -0.164 RESID 40 (C): CB 29.413 29.413 25.772 3.641 RESID 40 (C): H 8.126 8.126 8.430 -0.304 RESID 41 (R): N 119.660 119.660 118.969 0.691 RESID 41 (R): HA 4.107 4.107 4.040 0.067 RESID 41 (R): C 177.886 177.886 178.456 -0.570 RESID 41 (R): CA 58.166 58.166 59.061 -0.895 RESID 41 (R): CB 30.563 30.563 29.608 0.955 RESID 41 (R): H 8.381 8.381 8.306 0.075 RESID 42 (W): N 121.625 121.625 122.756 -1.131 RESID 42 (W): HA 4.385 4.385 4.413 -0.028 RESID 42 (W): C 178.302 178.302 178.864 -0.562 RESID 42 (W): CA 60.137 60.137 61.123 -0.986 RESID 42 (W): CB 29.325 29.325 29.363 -0.038 RESID 42 (W): H 7.811 7.811 8.638 -0.827 RESID 43 (L): N 122.158 122.158 120.810 1.348 RESID 43 (L): HA 3.923 3.923 3.973 -0.050 RESID 43 (L): C 178.529 178.529 178.765 -0.236 RESID 43 (L): CA 56.747 56.747 57.916 -1.169 RESID 43 (L): CB 42.198 42.198 41.658 0.540 RESID 43 (L): H 8.483 8.483 8.488 -0.005 RESID 44 (A): N 121.923 121.923 120.923 1.000 RESID 44 (A): HA 4.121 4.121 3.927 0.194 RESID 44 (A): C 179.065 179.065 178.656 0.409 RESID 44 (A): CA 53.885 53.885 54.972 -1.087 RESID 44 (A): CB 18.771 18.771 18.753 0.018 RESID 44 (A): H 7.846 7.846 8.179 -0.333 RESID 45 (S): N 113.586 113.586 111.102 2.484 RESID 45 (S): HA 4.341 4.341 4.185 0.156 RESID 45 (S): C 175.670 175.670 175.945 -0.275 RESID 45 (S): CA 59.448 59.448 60.101 -0.653 RESID 45 (S): CB 63.658 63.658 63.666 -0.008 RESID 45 (S): H 7.996 7.996 7.987 0.009 RESID 46 (S): N 117.311 117.311 115.575 1.736 RESID 46 (S): HA 4.239 4.239 4.126 0.113 RESID 46 (S): C 175.125 175.125 174.793 0.332 RESID 46 (S): CA 59.437 59.437 60.019 -0.582 RESID 46 (S): CB 63.378 63.378 62.988 0.390 RESID 46 (S): H 8.082 8.082 7.870 0.212 RESID 47 (K): N 121.877 121.877 119.539 2.338 RESID 47 (K): HA 4.238 4.238 4.478 -0.240 RESID 47 (K): C 177.311 177.311 176.150 1.161 RESID 47 (K): CA 56.840 56.840 54.402 2.438 RESID 47 (K): CB 32.644 32.644 33.959 -1.315 RESID 47 (K): H 7.908 7.908 7.424 0.484 RESID 48 (G): N 108.912 108.912 109.236 -0.324 RESID 48 (G): C 174.353 174.353 173.948 0.405 RESID 48 (G): CA 45.487 45.487 45.265 0.222 RESID 48 (G): H 8.184 8.184 8.492 -0.308 RESID 49 (K): N 120.301 120.301 122.140 -1.839 RESID 49 (K): HA 4.302 4.302 4.482 -0.180 RESID 49 (K): C 176.616 176.616 175.918 0.698 RESID 49 (K): CA 56.109 56.109 55.011 1.098 RESID 49 (K): CB 32.962 32.962 35.062 -2.100 RESID 49 (K): H 8.031 8.031 8.190 -0.159 RESID 50 (Q): N 121.384 121.384 121.491 -0.107 RESID 50 (Q): HA 4.309 4.309 4.374 -0.065 RESID 50 (Q): C 176.066 176.066 176.150 -0.084 RESID 50 (Q): CA 55.995 55.995 55.949 0.046 RESID 50 (Q): CB 29.513 29.513 27.183 2.330 RESID 50 (Q): H 8.392 8.392 8.513 -0.121 RESID 51 (V): N 122.558 122.558 118.587 3.971 RESID 51 (V): HA 4.086 4.086 4.449 -0.363 RESID 51 (V): C 176.076 176.076 175.663 0.413 RESID 51 (V): CA 62.525 62.525 60.193 2.332 RESID 51 (V): CB 32.771 32.771 33.503 -0.732 RESID 51 (V): H 8.298 8.298 7.738 0.560 RESID 52 (R): N 125.087 125.087 119.819 5.268 RESID 52 (R): HA 4.301 4.301 4.678 -0.377 RESID 52 (R): C 175.496 175.496 177.412 -1.916 RESID 52 (R): CA 55.931 55.931 54.592 1.339 RESID 52 (R): CB 31.021 31.021 32.591 -1.570 RESID 52 (R): H 8.439 8.439 8.066 0.373 RESID 53 (N): N 120.409 120.409 120.513 -0.104 RESID 53 (N): HA 4.660 4.660 4.466 0.194 RESID 53 (N): C 174.667 174.667 175.641 -0.974 RESID 53 (N): CA 53.181 53.181 55.142 -1.961 RESID 53 (N): CB 39.165 39.165 38.109 1.056 RESID 53 (N): H 8.417 8.417 8.935 -0.518 RESID 54 (F): N 120.884 120.884 116.875 4.009 RESID 54 (F): HA 4.672 4.672 4.788 -0.116 RESID 54 (F): C 174.918 174.918 175.969 -1.051 RESID 54 (F): CA 57.795 57.795 57.925 -0.130 RESID 54 (F): CB 39.661 39.661 39.547 0.114 RESID 54 (F): H 8.277 8.277 8.100 0.177 N HA C CA CB H RESID 3 (E): 1.786 -0.154 1.599 0.970 -0.485 0.518 RESID 4 (F): 2.154 -0.152 0.157 1.196 -1.215 -0.267 RESID 5 (T): -0.036 -0.001 0.091 -1.194 0.801 -0.232 RESID 6 (S): -0.337 -0.274 0.538 0.270 0.129 -0.174 RESID 7 (S): -3.121 -0.011 ----- 0.112 -0.013 -0.219 RESID 8 (P): ----- -0.123 0.458 0.855 -0.074 ----- RESID 9 (R): -0.744 -0.001 0.381 0.217 0.278 0.028 RESID 10 (G): 0.644 ----- -0.118 1.105 ----- 0.212 RESID 11 (D): 1.409 0.120 1.098 -0.055 -0.373 0.053 RESID 12 (K): -0.524 -0.300 0.625 1.344 -1.435 -0.162 RESID 13 (A): -6.023 -0.189 1.528 0.411 1.671 -0.660 RESID 14 (A): -1.117 -0.041 -0.080 1.282 -0.709 0.142 RESID 15 (Y): -1.356 0.199 0.755 -0.026 1.143 -0.780 RESID 16 (D): -0.165 -0.064 -1.554 0.014 0.507 -0.107 RESID 17 (I): -0.233 -0.010 -0.772 -1.166 0.367 -0.031 RESID 18 (L): 5.065 0.463 0.398 -1.157 1.537 0.740 RESID 19 (R): 0.118 -0.092 0.081 -0.194 1.107 0.087 RESID 20 (R): -1.577 -0.303 2.098 1.112 -0.760 0.188 RESID 21 (C): 4.787 -0.272 2.274 1.958 2.777 0.580 RESID 22 (S): 4.246 -0.180 -0.838 0.035 0.220 0.241 RESID 23 (Q): 6.782 -0.044 -0.011 0.191 -0.560 1.547 RESID 24 (C): -0.802 0.078 1.390 0.506 3.886 0.515 RESID 25 (G): 4.110 ----- -0.523 0.841 ----- -0.407 RESID 26 (I): 1.281 0.065 -0.326 1.657 -0.737 0.340 RESID 27 (L): -1.131 -0.586 1.373 0.301 -0.391 -0.123 RESID 28 (L): 3.663 -0.028 ----- 0.417 3.046 0.154 RESID 29 (P): ----- 0.294 1.124 -3.268 0.799 ----- RESID 30 (L): 9.788 -0.646 ----- 2.410 -0.292 1.291 RESID 31 (P): ----- -0.110 -0.955 0.430 0.292 ----- RESID 32 (I): -8.301 0.580 -0.583 -2.236 1.517 -0.485 RESID 33 (L): 4.032 -0.042 0.999 0.774 0.130 -0.086 RESID 34 (N): 0.002 0.131 0.787 0.538 -0.555 0.915 RESID 35 (Q): -0.304 0.224 0.196 -0.591 -0.130 0.318 RESID 36 (H): -1.236 0.067 -0.130 -0.393 -1.223 0.379 RESID 37 (Q): 1.352 0.066 -1.149 1.199 2.419 0.530 RESID 38 (E): -1.855 -0.021 -0.559 0.367 0.497 -0.141 RESID 39 (K): -3.392 0.096 -2.214 -1.309 0.893 -0.873 RESID 40 (C): 4.984 -0.389 0.702 -0.164 3.641 -0.304 RESID 41 (R): 0.691 0.067 -0.570 -0.895 0.955 0.075 RESID 42 (W): -1.131 -0.028 -0.562 -0.986 -0.038 -0.827 RESID 43 (L): 1.348 -0.050 -0.236 -1.169 0.540 -0.005 RESID 44 (A): 1.000 0.194 0.409 -1.087 0.018 -0.333 RESID 45 (S): 2.484 0.156 -0.275 -0.653 -0.008 0.009 RESID 46 (S): 1.736 0.113 0.332 -0.582 0.390 0.212 RESID 47 (K): 2.338 -0.240 1.161 2.438 -1.315 0.484 RESID 48 (G): -0.324 ----- 0.405 0.222 ----- -0.308 RESID 49 (K): -1.839 -0.180 0.698 1.098 -2.100 -0.159 RESID 50 (Q): -0.107 -0.065 -0.084 0.046 2.330 -0.121 RESID 51 (V): 3.971 -0.363 0.413 2.332 -0.732 0.560 RESID 52 (R): 5.268 -0.377 -1.916 1.339 -1.570 0.373 RESID 53 (N): -0.104 0.194 -0.974 -1.961 1.056 -0.518 RESID 54 (F): 4.009 -0.116 -1.051 -0.130 0.114 0.177 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 49 Average Difference: -0.883 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 56 Average Difference: 0.034 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 50 Average Difference: -0.169 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 53 Average Difference: -0.181 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 50 Average Difference: -0.326 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 49 Average Difference: -0.068 +/- 0.489 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.474 4.474 4.395 0.079 RESID 2 (S): C 174.533 174.533 174.761 -0.228 RESID 2 (S): CA 58.351 58.351 58.571 -0.220 RESID 2 (S): CB 63.851 63.851 63.716 0.135 RESID 3 (E): N 123.130 123.130 119.665 3.465 RESID 3 (E): HA 4.236 4.236 4.313 -0.077 RESID 3 (E): C 176.326 176.326 174.657 1.669 RESID 3 (E): CA 57.082 57.082 55.666 1.416 RESID 3 (E): CB 29.955 29.955 30.311 -0.356 RESID 3 (E): H 8.805 8.805 7.591 1.214 RESID 4 (F): N 120.886 120.886 118.514 2.372 RESID 4 (F): HA 4.709 4.709 4.790 -0.081 RESID 4 (F): C 176.013 176.013 176.375 -0.362 RESID 4 (F): CA 57.875 57.875 58.348 -0.473 RESID 4 (F): CB 39.610 39.610 40.089 -0.478 RESID 4 (F): H 8.367 8.367 8.357 0.010 RESID 5 (T): N 116.070 116.070 113.340 2.730 RESID 5 (T): HA 4.345 4.345 4.480 -0.135 RESID 5 (T): C 174.189 174.189 172.981 1.208 RESID 5 (T): CA 61.653 61.653 61.904 -0.251 RESID 5 (T): CB 69.973 69.973 69.610 0.363 RESID 5 (T): H 8.079 8.079 7.885 0.194 RESID 6 (S): N 118.234 118.234 118.389 -0.155 RESID 6 (S): HA 4.472 4.472 4.843 -0.371 RESID 6 (S): C 174.205 174.205 173.645 0.560 RESID 6 (S): CA 58.312 58.312 58.485 -0.173 RESID 6 (S): CB 63.812 63.812 63.478 0.334 RESID 6 (S): H 8.307 8.307 8.220 0.087 RESID 7 (S): N 118.827 118.827 119.647 -0.820 RESID 7 (S): HA 4.768 4.768 4.791 -0.023 RESID 7 (S): CA 56.540 56.540 57.145 -0.605 RESID 7 (S): CB 63.496 63.496 63.318 0.178 RESID 7 (S): H 8.351 8.351 8.334 0.017 RESID 8 (P): HA 4.410 4.410 4.504 -0.094 RESID 8 (P): C 177.219 177.219 176.522 0.697 RESID 8 (P): CA 63.515 63.515 63.225 0.290 RESID 8 (P): CB 32.121 32.121 32.326 -0.205 RESID 9 (R): N 120.954 120.954 119.982 0.972 RESID 9 (R): HA 4.312 4.312 4.501 -0.189 RESID 9 (R): C 177.116 177.116 176.656 0.460 RESID 9 (R): CA 56.315 56.315 55.608 0.707 RESID 9 (R): CB 30.997 30.997 30.908 0.089 RESID 9 (R): H 8.474 8.474 8.778 -0.304 RESID 10 (G): N 109.733 109.733 109.817 -0.084 RESID 10 (G): C 174.092 174.092 173.873 0.219 RESID 10 (G): CA 45.488 45.488 44.601 0.887 RESID 10 (G): H 8.390 8.390 8.164 0.226 RESID 11 (D): N 120.653 120.653 124.137 -3.484 RESID 11 (D): HA 4.598 4.598 4.845 -0.247 RESID 11 (D): C 176.751 176.751 176.471 0.280 RESID 11 (D): CA 54.505 54.505 53.834 0.671 RESID 11 (D): CB 41.212 41.212 41.915 -0.703 RESID 11 (D): H 8.327 8.327 8.491 -0.164 RESID 12 (K): N 121.545 121.545 124.621 -3.076 RESID 12 (K): HA 4.245 4.245 4.051 0.194 RESID 12 (K): C 177.091 177.091 176.226 0.865 RESID 12 (K): CA 57.093 57.093 57.287 -0.194 RESID 12 (K): CB 32.742 32.742 32.619 0.123 RESID 12 (K): H 8.297 8.297 8.652 -0.355 RESID 13 (A): N 124.017 124.017 120.877 3.140 RESID 13 (A): HA 4.235 4.235 4.272 -0.037 RESID 13 (A): C 178.328 178.328 176.366 1.962 RESID 13 (A): CA 53.169 53.169 52.559 0.610 RESID 13 (A): CB 19.004 19.004 17.756 1.248 RESID 13 (A): H 8.300 8.300 8.243 0.057 RESID 14 (A): N 122.114 122.114 119.994 2.120 RESID 14 (A): HA 4.208 4.208 4.474 -0.266 RESID 14 (A): C 178.028 178.028 178.095 -0.067 RESID 14 (A): CA 53.302 53.302 51.476 1.826 RESID 14 (A): CB 18.988 18.988 19.426 -0.438 RESID 14 (A): H 8.088 8.088 7.846 0.242 RESID 15 (Y): N 116.555 116.555 120.402 -3.847 RESID 15 (Y): HA 4.296 4.296 4.337 -0.041 RESID 15 (Y): C 175.552 175.552 175.358 0.194 RESID 15 (Y): CA 58.998 58.998 58.183 0.815 RESID 15 (Y): CB 38.475 38.475 36.694 1.781 RESID 15 (Y): H 7.894 7.894 8.629 -0.735 RESID 16 (D): N 118.857 118.857 118.931 -0.074 RESID 16 (D): HA 4.613 4.613 4.272 0.341 RESID 16 (D): C 175.901 175.901 176.154 -0.253 RESID 16 (D): CA 54.563 54.563 54.970 -0.407 RESID 16 (D): CB 41.204 41.204 40.624 0.580 RESID 16 (D): H 8.061 8.061 7.955 0.106 RESID 17 (I): N 120.990 120.990 117.581 3.409 RESID 17 (I): HA 4.103 4.103 4.184 -0.081 RESID 17 (I): C 174.638 174.638 175.008 -0.370 RESID 17 (I): CA 61.095 61.095 61.750 -0.655 RESID 17 (I): CB 38.344 38.344 38.526 -0.182 RESID 17 (I): H 7.735 7.735 7.711 0.024 RESID 18 (L): N 125.553 125.553 122.283 3.270 RESID 18 (L): HA 4.790 4.790 4.352 0.438 RESID 18 (L): C 177.166 177.166 176.805 0.361 RESID 18 (L): CA 53.797 53.797 55.401 -1.604 RESID 18 (L): CB 43.694 43.694 42.341 1.353 RESID 18 (L): H 8.259 8.259 7.752 0.507 RESID 19 (R): N 123.113 123.113 122.756 0.357 RESID 19 (R): HA 4.539 4.539 4.614 -0.075 RESID 19 (R): C 173.848 173.848 174.666 -0.818 RESID 19 (R): CA 53.838 53.838 53.895 -0.057 RESID 19 (R): CB 34.883 34.883 33.786 1.097 RESID 19 (R): H 8.981 8.981 8.862 0.119 RESID 20 (R): N 121.118 121.118 123.964 -2.846 RESID 20 (R): HA 4.905 4.905 5.131 -0.226 RESID 20 (R): C 177.030 177.030 175.570 1.460 RESID 20 (R): CA 55.207 55.207 54.413 0.794 RESID 20 (R): CB 31.916 31.916 31.324 0.592 RESID 20 (R): H 8.369 8.369 8.378 -0.009 RESID 21 (C): N 126.392 126.392 124.251 2.141 RESID 21 (C): HA 4.463 4.463 4.589 -0.126 RESID 21 (C): C 178.405 178.405 176.059 2.346 RESID 21 (C): CA 59.826 59.826 58.633 1.192 RESID 21 (C): CB 30.912 30.912 27.508 3.404 RESID 21 (C): H 8.789 8.789 8.228 0.561 RESID 22 (S): N 128.050 128.050 123.533 4.517 RESID 22 (S): HA 4.152 4.152 4.203 -0.051 RESID 22 (S): C 173.983 173.983 175.056 -1.073 RESID 22 (S): CA 60.893 60.893 60.743 0.150 RESID 22 (S): CB 63.170 63.170 63.196 -0.026 RESID 22 (S): H 9.346 9.346 9.153 0.193 RESID 23 (Q): N 125.648 125.648 118.459 7.189 RESID 23 (Q): HA 4.400 4.400 4.462 -0.062 RESID 23 (Q): C 176.486 176.486 176.408 0.078 RESID 23 (Q): CA 57.309 57.309 56.886 0.423 RESID 23 (Q): CB 29.870 29.870 29.801 0.069 RESID 23 (Q): H 9.560 9.560 8.071 1.489 RESID 24 (C): N 117.093 117.093 118.433 -1.340 RESID 24 (C): HA 4.895 4.895 4.811 0.084 RESID 24 (C): C 177.193 177.193 176.420 0.773 RESID 24 (C): CA 58.965 58.965 59.410 -0.445 RESID 24 (C): CB 32.723 32.723 28.912 3.811 RESID 24 (C): H 8.514 8.514 7.915 0.599 RESID 25 (G): N 112.635 112.635 109.456 3.179 RESID 25 (G): C 173.584 173.584 174.872 -1.288 RESID 25 (G): CA 46.280 46.280 45.574 0.706 RESID 25 (G): H 7.795 7.795 8.236 -0.441 RESID 26 (I): N 121.921 121.921 121.338 0.583 RESID 26 (I): HA 4.095 4.095 4.135 -0.040 RESID 26 (I): C 173.868 173.868 174.718 -0.850 RESID 26 (I): CA 62.686 62.686 61.067 1.619 RESID 26 (I): CB 38.435 38.435 38.733 -0.298 RESID 26 (I): H 8.111 8.111 7.513 0.598 RESID 27 (L): N 124.429 124.429 127.959 -3.530 RESID 27 (L): HA 4.459 4.459 5.074 -0.615 RESID 27 (L): C 176.643 176.643 175.895 0.748 RESID 27 (L): CA 54.371 54.371 53.949 0.422 RESID 27 (L): CB 43.517 43.517 43.662 -0.145 RESID 27 (L): H 7.961 7.961 8.252 -0.291 RESID 28 (L): N 125.778 125.778 123.743 2.035 RESID 28 (L): HA 4.924 4.924 4.987 -0.063 RESID 28 (L): CA 51.921 51.921 51.484 0.437 RESID 28 (L): CB 46.326 46.326 44.263 2.063 RESID 28 (L): H 8.847 8.847 8.521 0.326 RESID 29 (P): HA 4.714 4.714 4.441 0.273 RESID 29 (P): C 178.244 178.244 177.130 1.114 RESID 29 (P): CA 62.424 62.424 65.684 -3.260 RESID 29 (P): CB 33.239 33.239 32.462 0.777 RESID 30 (L): N 124.813 124.813 114.979 9.834 RESID 30 (L): HA 4.078 4.078 4.766 -0.688 RESID 30 (L): CA 59.748 59.748 57.514 2.235 RESID 30 (L): CB 39.913 39.913 40.104 -0.191 RESID 30 (L): H 8.889 8.889 7.616 1.273 RESID 31 (P): HA 4.354 4.354 4.474 -0.120 RESID 31 (P): C 178.305 178.305 179.040 -0.735 RESID 31 (P): CA 65.870 65.870 65.664 0.206 RESID 31 (P): CB 31.742 31.742 31.358 0.385 RESID 32 (I): N 110.885 110.885 118.734 -7.849 RESID 32 (I): HA 4.504 4.504 3.990 0.514 RESID 32 (I): C 177.366 177.366 178.139 -0.773 RESID 32 (I): CA 60.981 60.981 63.370 -2.389 RESID 32 (I): CB 38.468 38.468 37.261 1.207 RESID 32 (I): H 7.289 7.289 7.827 -0.538 RESID 33 (L): N 124.452 124.452 122.113 2.339 RESID 33 (L): HA 3.999 3.999 3.965 0.034 RESID 33 (L): C 178.588 178.588 178.241 0.347 RESID 33 (L): CA 58.528 58.528 58.428 0.100 RESID 33 (L): CB 41.641 41.641 41.086 0.555 RESID 33 (L): H 8.132 8.132 7.986 0.146 RESID 34 (N): N 117.092 117.092 117.645 -0.553 RESID 34 (N): HA 4.438 4.438 4.332 0.106 RESID 34 (N): C 177.791 177.791 177.500 0.291 RESID 34 (N): CA 57.101 57.101 56.578 0.523 RESID 34 (N): CB 37.642 37.642 38.044 -0.402 RESID 34 (N): H 8.708 8.708 7.851 0.857 RESID 35 (Q): N 118.707 118.707 119.448 -0.741 RESID 35 (Q): HA 4.190 4.190 3.982 0.208 RESID 35 (Q): C 178.483 178.483 178.164 0.319 RESID 35 (Q): CA 58.552 58.552 59.206 -0.654 RESID 35 (Q): CB 28.608 28.608 28.561 0.047 RESID 35 (Q): H 8.118 8.118 7.822 0.296 RESID 36 (H): N 118.674 118.674 119.581 -0.907 RESID 36 (H): HA 4.280 4.280 4.179 0.101 RESID 36 (H): C 177.431 177.431 177.418 0.013 RESID 36 (H): CA 59.949 59.949 60.039 -0.090 RESID 36 (H): CB 28.673 28.673 29.983 -1.310 RESID 36 (H): H 8.036 8.036 8.019 0.017 RESID 37 (Q): N 118.973 118.973 118.818 0.155 RESID 37 (Q): HA 4.068 4.068 4.002 0.066 RESID 37 (Q): C 177.499 177.499 178.466 -0.967 RESID 37 (Q): CA 59.987 59.987 59.467 0.520 RESID 37 (Q): CB 30.456 30.456 28.532 1.924 RESID 37 (Q): H 9.230 9.230 8.774 0.456 RESID 38 (E): N 117.628 117.628 119.299 -1.671 RESID 38 (E): HA 4.065 4.065 3.981 0.084 RESID 38 (E): C 178.495 178.495 178.921 -0.426 RESID 38 (E): CA 59.380 59.380 59.353 0.027 RESID 38 (E): CB 29.625 29.625 29.551 0.074 RESID 38 (E): H 7.964 7.964 8.006 -0.042 RESID 39 (K): N 117.698 117.698 120.398 -2.700 RESID 39 (K): HA 4.269 4.269 4.137 0.132 RESID 39 (K): C 176.738 176.738 178.713 -1.975 RESID 39 (K): CA 57.514 57.514 58.864 -1.351 RESID 39 (K): CB 32.832 32.832 31.896 0.936 RESID 39 (K): H 7.020 7.020 7.599 -0.579 RESID 40 (C): N 124.171 124.171 119.342 4.829 RESID 40 (C): HA 3.765 3.765 4.090 -0.325 RESID 40 (C): C 178.133 178.133 176.878 1.255 RESID 40 (C): CA 63.295 63.295 62.721 0.574 RESID 40 (C): CB 29.413 29.413 25.561 3.852 RESID 40 (C): H 8.126 8.126 8.447 -0.321 RESID 41 (R): N 119.660 119.660 120.068 -0.408 RESID 41 (R): HA 4.107 4.107 3.979 0.128 RESID 41 (R): C 177.886 177.886 177.974 -0.088 RESID 41 (R): CA 58.166 58.166 59.756 -1.590 RESID 41 (R): CB 30.563 30.563 30.041 0.522 RESID 41 (R): H 8.381 8.381 7.985 0.396 RESID 42 (W): N 121.625 121.625 121.329 0.296 RESID 42 (W): HA 4.385 4.385 4.272 0.113 RESID 42 (W): C 178.302 178.302 178.332 -0.030 RESID 42 (W): CA 60.137 60.137 61.268 -1.131 RESID 42 (W): CB 29.325 29.325 29.469 -0.144 RESID 42 (W): H 7.811 7.811 8.378 -0.567 RESID 43 (L): N 122.158 122.158 121.633 0.525 RESID 43 (L): HA 3.923 3.923 4.160 -0.237 RESID 43 (L): C 178.529 178.529 178.949 -0.420 RESID 43 (L): CA 56.747 56.747 57.667 -0.920 RESID 43 (L): CB 42.198 42.198 41.749 0.449 RESID 43 (L): H 8.483 8.483 8.565 -0.082 RESID 44 (A): N 121.923 121.923 120.480 1.443 RESID 44 (A): HA 4.121 4.121 3.968 0.153 RESID 44 (A): C 179.065 179.065 179.381 -0.316 RESID 44 (A): CA 53.885 53.885 54.757 -0.872 RESID 44 (A): CB 18.771 18.771 18.105 0.666 RESID 44 (A): H 7.846 7.846 8.181 -0.335 RESID 45 (S): N 113.586 113.586 113.333 0.253 RESID 45 (S): HA 4.341 4.341 4.169 0.172 RESID 45 (S): C 175.670 175.670 177.035 -1.365 RESID 45 (S): CA 59.448 59.448 60.629 -1.181 RESID 45 (S): CB 63.658 63.658 63.001 0.657 RESID 45 (S): H 7.996 7.996 8.126 -0.130 RESID 46 (S): N 117.311 117.311 115.526 1.785 RESID 46 (S): HA 4.239 4.239 4.132 0.107 RESID 46 (S): C 175.125 175.125 175.624 -0.499 RESID 46 (S): CA 59.437 59.437 60.082 -0.645 RESID 46 (S): CB 63.378 63.378 63.227 0.150 RESID 46 (S): H 8.082 8.082 7.926 0.156 RESID 47 (K): N 121.877 121.877 121.499 0.378 RESID 47 (K): HA 4.238 4.238 4.563 -0.325 RESID 47 (K): C 177.311 177.311 176.403 0.908 RESID 47 (K): CA 56.840 56.840 55.204 1.636 RESID 47 (K): CB 32.644 32.644 32.447 0.197 RESID 47 (K): H 7.908 7.908 7.925 -0.017 RESID 48 (G): N 108.912 108.912 110.444 -1.532 RESID 48 (G): C 174.353 174.353 174.518 -0.165 RESID 48 (G): CA 45.487 45.487 45.291 0.196 RESID 48 (G): H 8.184 8.184 8.659 -0.475 RESID 49 (K): N 120.301 120.301 120.820 -0.519 RESID 49 (K): HA 4.302 4.302 4.247 0.055 RESID 49 (K): C 176.616 176.616 176.542 0.074 RESID 49 (K): CA 56.109 56.109 56.707 -0.598 RESID 49 (K): CB 32.962 32.962 33.080 -0.117 RESID 49 (K): H 8.031 8.031 7.562 0.469 RESID 50 (Q): N 121.384 121.384 120.860 0.524 RESID 50 (Q): HA 4.309 4.309 4.727 -0.418 RESID 50 (Q): C 176.066 176.066 176.476 -0.410 RESID 50 (Q): CA 55.995 55.995 55.368 0.627 RESID 50 (Q): CB 29.513 29.513 29.317 0.196 RESID 50 (Q): H 8.392 8.392 8.432 -0.040 RESID 51 (V): N 122.558 122.558 117.189 5.369 RESID 51 (V): HA 4.086 4.086 3.925 0.161 RESID 51 (V): C 176.076 176.076 176.084 -0.008 RESID 51 (V): CA 62.525 62.525 62.698 -0.173 RESID 51 (V): CB 32.771 32.771 31.743 1.028 RESID 51 (V): H 8.298 8.298 8.166 0.132 RESID 52 (R): N 125.087 125.087 121.987 3.100 RESID 52 (R): HA 4.301 4.301 4.162 0.139 RESID 52 (R): C 175.496 175.496 176.457 -0.961 RESID 52 (R): CA 55.931 55.931 56.252 -0.321 RESID 52 (R): CB 31.021 31.021 30.645 0.376 RESID 52 (R): H 8.439 8.439 7.811 0.628 RESID 53 (N): N 120.409 120.409 123.104 -2.695 RESID 53 (N): HA 4.660 4.660 4.726 -0.066 RESID 53 (N): C 174.667 174.667 175.981 -1.314 RESID 53 (N): CA 53.181 53.181 54.295 -1.115 RESID 53 (N): CB 39.165 39.165 38.797 0.368 RESID 53 (N): H 8.417 8.417 8.535 -0.118 RESID 54 (F): N 120.884 120.884 115.991 4.893 RESID 54 (F): HA 4.672 4.672 4.733 -0.061 RESID 54 (F): C 174.918 174.918 173.801 1.117 RESID 54 (F): CA 57.795 57.795 56.938 0.857 RESID 54 (F): CB 39.661 39.661 39.489 0.172 RESID 54 (F): H 8.277 8.277 7.434 0.843 N HA C CA CB H RESID 3 (E): 3.465 -0.077 1.669 1.416 -0.356 1.214 RESID 4 (F): 2.372 -0.081 -0.362 -0.473 -0.478 0.010 RESID 5 (T): 2.730 -0.135 1.208 -0.251 0.363 0.194 RESID 6 (S): -0.155 -0.371 0.560 -0.173 0.334 0.087 RESID 7 (S): -0.820 -0.023 ----- -0.605 0.178 0.017 RESID 8 (P): ----- -0.094 0.697 0.290 -0.205 ----- RESID 9 (R): 0.972 -0.189 0.460 0.707 0.089 -0.304 RESID 10 (G): -0.084 ----- 0.219 0.887 ----- 0.226 RESID 11 (D): -3.484 -0.247 0.280 0.671 -0.703 -0.164 RESID 12 (K): -3.076 0.194 0.865 -0.194 0.123 -0.355 RESID 13 (A): 3.140 -0.037 1.962 0.610 1.248 0.057 RESID 14 (A): 2.120 -0.266 -0.067 1.826 -0.438 0.242 RESID 15 (Y): -3.847 -0.041 0.194 0.815 1.781 -0.735 RESID 16 (D): -0.074 0.341 -0.253 -0.407 0.580 0.106 RESID 17 (I): 3.409 -0.081 -0.370 -0.655 -0.182 0.024 RESID 18 (L): 3.270 0.438 0.361 -1.604 1.353 0.507 RESID 19 (R): 0.357 -0.075 -0.818 -0.057 1.097 0.119 RESID 20 (R): -2.846 -0.226 1.460 0.794 0.592 -0.009 RESID 21 (C): 2.141 -0.126 2.346 1.192 3.404 0.561 RESID 22 (S): 4.517 -0.051 -1.073 0.150 -0.026 0.193 RESID 23 (Q): 7.189 -0.062 0.078 0.423 0.069 1.489 RESID 24 (C): -1.340 0.084 0.773 -0.445 3.811 0.599 RESID 25 (G): 3.179 ----- -1.288 0.706 ----- -0.441 RESID 26 (I): 0.583 -0.040 -0.850 1.619 -0.298 0.598 RESID 27 (L): -3.530 -0.615 0.748 0.422 -0.145 -0.291 RESID 28 (L): 2.035 -0.063 ----- 0.437 2.063 0.326 RESID 29 (P): ----- 0.273 1.114 -3.260 0.777 ----- RESID 30 (L): 9.834 -0.688 ----- 2.235 -0.191 1.273 RESID 31 (P): ----- -0.120 -0.735 0.206 0.385 ----- RESID 32 (I): -7.849 0.514 -0.773 -2.389 1.207 -0.538 RESID 33 (L): 2.339 0.034 0.347 0.100 0.555 0.146 RESID 34 (N): -0.553 0.106 0.291 0.523 -0.402 0.857 RESID 35 (Q): -0.741 0.208 0.319 -0.654 0.047 0.296 RESID 36 (H): -0.907 0.101 0.013 -0.090 -1.310 0.017 RESID 37 (Q): 0.155 0.066 -0.967 0.520 1.924 0.456 RESID 38 (E): -1.671 0.084 -0.426 0.027 0.074 -0.042 RESID 39 (K): -2.700 0.132 -1.975 -1.351 0.936 -0.579 RESID 40 (C): 4.829 -0.325 1.255 0.574 3.852 -0.321 RESID 41 (R): -0.408 0.128 -0.088 -1.590 0.522 0.396 RESID 42 (W): 0.296 0.113 -0.030 -1.131 -0.144 -0.567 RESID 43 (L): 0.525 -0.237 -0.420 -0.920 0.449 -0.082 RESID 44 (A): 1.443 0.153 -0.316 -0.872 0.666 -0.335 RESID 45 (S): 0.253 0.172 -1.365 -1.181 0.657 -0.130 RESID 46 (S): 1.785 0.107 -0.499 -0.645 0.150 0.156 RESID 47 (K): 0.378 -0.325 0.908 1.636 0.197 -0.017 RESID 48 (G): -1.532 ----- -0.165 0.196 ----- -0.475 RESID 49 (K): -0.519 0.055 0.074 -0.598 -0.117 0.469 RESID 50 (Q): 0.524 -0.418 -0.410 0.627 0.196 -0.040 RESID 51 (V): 5.369 0.161 -0.008 -0.173 1.028 0.132 RESID 52 (R): 3.100 0.139 -0.961 -0.321 0.376 0.628 RESID 53 (N): -2.695 -0.066 -1.314 -1.115 0.368 -0.118 RESID 54 (F): 4.893 -0.061 1.117 0.857 0.172 0.843 DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 49 Average Difference: -0.783 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 56 Average Difference: 0.002 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 50 Average Difference: -0.071 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 53 Average Difference: 0.017 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 50 Average Difference: -0.535 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 49 Average Difference: -0.137 +/- 0.480 ppm