For BMRB entry 17894: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 119.384 3.818 RESID 2 (I): CB 40.032 40.032 37.428 2.604 RESID 2 (I): H 9.148 9.148 8.305 0.843 RESID 3 (I): N 108.681 108.681 112.994 -4.313 RESID 3 (I): HA 4.430 4.430 3.674 0.756 RESID 3 (I): CA 60.911 60.911 63.758 -2.847 RESID 3 (I): CB 39.555 39.555 35.776 3.779 RESID 3 (I): H 9.416 9.416 8.219 1.197 RESID 4 (N): N 123.966 123.966 116.178 7.788 RESID 4 (N): H 9.081 9.081 8.913 0.168 RESID 5 (N): N 120.745 120.745 116.005 4.740 RESID 5 (N): HA 5.429 5.429 4.504 0.925 RESID 5 (N): CA 52.356 52.356 52.705 -0.349 RESID 5 (N): CB 40.713 40.713 36.609 4.104 RESID 5 (N): H 9.369 9.369 8.567 0.802 RESID 6 (L): N 120.594 120.594 122.828 -2.234 RESID 6 (L): HA 3.766 3.766 3.875 -0.109 RESID 6 (L): CA 60.599 60.599 58.162 2.437 RESID 6 (L): H 8.538 8.538 7.921 0.617 RESID 7 (K): N 118.177 118.177 117.797 0.380 RESID 7 (K): HA 3.908 3.908 3.955 -0.047 RESID 7 (K): CA 61.306 61.306 59.176 2.130 RESID 7 (K): CB 33.203 33.203 31.184 2.019 RESID 7 (K): H 8.940 8.940 7.716 1.224 RESID 8 (L): N 116.356 116.356 119.778 -3.422 RESID 8 (L): HA 4.172 4.172 4.075 0.097 RESID 8 (L): CA 58.290 58.290 57.475 0.815 RESID 8 (L): CB 42.928 42.928 40.620 2.308 RESID 8 (L): H 7.687 7.687 7.527 0.160 RESID 9 (I): N 119.134 119.134 118.795 0.339 RESID 9 (I): HA 3.813 3.813 3.661 0.152 RESID 9 (I): CA 63.858 63.858 64.719 -0.860 RESID 9 (I): CB 37.830 37.830 37.381 0.449 RESID 9 (I): H 8.225 8.225 7.562 0.663 RESID 10 (R): N 120.162 120.162 121.423 -1.261 RESID 10 (R): HA 3.879 3.879 3.871 0.008 RESID 10 (R): CA 61.668 61.668 59.559 2.109 RESID 10 (R): CB 29.399 29.399 29.903 -0.504 RESID 10 (R): H 9.259 9.259 8.518 0.740 RESID 11 (E): N 115.878 115.878 118.019 -2.141 RESID 11 (E): HA 4.172 4.172 4.172 0.000 RESID 11 (E): CA 60.286 60.286 58.708 1.578 RESID 11 (E): CB 29.814 29.814 28.790 1.024 RESID 11 (E): H 8.703 8.703 8.916 -0.213 RESID 12 (K): N 122.935 122.935 122.131 0.804 RESID 12 (K): HA 4.206 4.206 4.043 0.163 RESID 12 (K): CA 60.275 60.275 58.984 1.291 RESID 12 (K): CB 32.898 32.898 32.422 0.476 RESID 12 (K): H 8.256 8.256 7.962 0.294 RESID 13 (K): N 116.350 116.350 115.860 0.490 RESID 13 (K): HA 4.296 4.296 4.393 -0.097 RESID 13 (K): CA 55.931 55.931 55.748 0.183 RESID 13 (K): CB 32.449 32.449 32.611 -0.162 RESID 13 (K): H 7.813 7.813 7.748 0.065 RESID 14 (K): N 115.317 115.317 115.056 0.261 RESID 14 (K): HA 3.963 3.963 3.967 -0.004 RESID 14 (K): CA 57.788 57.788 56.771 1.017 RESID 14 (K): CB 29.048 29.048 29.468 -0.420 RESID 14 (K): H 8.068 8.068 7.911 0.157 RESID 15 (I): N 118.373 118.373 119.243 -0.870 RESID 15 (I): HA 4.612 4.612 4.068 0.544 RESID 15 (I): CA 60.058 60.058 59.411 0.647 RESID 15 (I): CB 41.796 41.796 37.900 3.896 RESID 15 (I): H 7.573 7.573 8.473 -0.900 RESID 16 (S): N 125.057 125.057 121.656 3.401 RESID 16 (S): HA 4.566 4.566 4.685 -0.119 RESID 16 (S): CA 57.781 57.781 57.365 0.416 RESID 16 (S): H 9.457 9.457 9.562 -0.105 RESID 17 (Q): N 120.197 120.197 122.247 -2.050 RESID 17 (Q): HA 3.778 3.778 3.997 -0.219 RESID 17 (Q): CA 62.662 62.662 58.981 3.681 RESID 17 (Q): CB 29.661 29.661 28.155 1.506 RESID 17 (Q): H 9.544 9.544 8.959 0.585 RESID 18 (S): N 112.998 112.998 114.843 -1.845 RESID 18 (S): H 8.985 8.985 8.600 0.385 RESID 19 (E): N 124.112 124.112 122.150 1.962 RESID 19 (E): HA 4.106 4.106 4.092 0.014 RESID 19 (E): CA 59.513 59.513 59.120 0.394 RESID 19 (E): CB 30.439 30.439 28.961 1.478 RESID 19 (E): H 8.349 8.349 8.367 -0.018 RESID 20 (L): N 119.955 119.955 118.091 1.864 RESID 20 (L): HA 4.126 4.126 4.152 -0.026 RESID 20 (L): CA 58.392 58.392 57.465 0.927 RESID 20 (L): H 8.321 8.321 7.527 0.794 RESID 21 (A): N 119.830 119.830 122.869 -3.039 RESID 21 (A): HA 3.709 3.709 3.873 -0.164 RESID 21 (A): CA 56.272 56.272 55.077 1.195 RESID 21 (A): CB 17.735 17.735 17.922 -0.187 RESID 21 (A): H 8.595 8.595 7.782 0.813 RESID 22 (A): N 117.258 117.258 121.429 -4.171 RESID 22 (A): HA 4.263 4.263 4.009 0.254 RESID 22 (A): CA 55.509 55.509 54.666 0.842 RESID 22 (A): CB 18.530 18.530 18.538 -0.008 RESID 22 (A): H 7.818 7.818 7.804 0.014 RESID 23 (L): N 118.586 118.586 118.194 0.392 RESID 23 (L): HA 3.960 3.960 3.889 0.071 RESID 23 (L): CA 58.000 58.000 56.867 1.133 RESID 23 (L): H 7.537 7.537 7.931 -0.394 RESID 24 (L): N 114.488 114.488 114.603 -0.115 RESID 24 (L): HA 4.263 4.263 4.054 0.209 RESID 24 (L): CA 55.694 55.694 55.970 -0.276 RESID 24 (L): H 7.448 7.448 8.051 -0.603 RESID 25 (E): N 114.895 114.895 114.068 0.827 RESID 25 (E): HA 3.965 3.965 4.009 -0.044 RESID 25 (E): CA 58.048 58.048 57.072 0.976 RESID 25 (E): CB 27.893 27.893 27.510 0.383 RESID 25 (E): H 8.028 8.028 7.817 0.211 RESID 26 (V): N 109.697 109.697 113.231 -3.534 RESID 26 (V): HA 4.873 4.873 4.549 0.324 RESID 26 (V): CA 59.181 59.181 59.759 -0.578 RESID 26 (V): H 7.990 7.990 7.831 0.159 RESID 27 (S): N 114.369 114.369 116.530 -2.161 RESID 27 (S): HA 4.643 4.643 4.480 0.163 RESID 27 (S): CA 57.345 57.345 58.450 -1.105 RESID 27 (S): CB 63.110 63.110 63.995 -0.885 RESID 27 (S): H 8.633 8.633 8.332 0.301 RESID 28 (R): N 115.276 115.276 125.599 -10.323 RESID 28 (R): HA 3.728 3.728 3.922 -0.194 RESID 28 (R): CA 60.758 60.758 60.113 0.645 RESID 28 (R): CB 29.950 29.950 30.020 -0.070 RESID 28 (R): H 8.236 8.236 8.954 -0.718 RESID 29 (Q): N 117.309 117.309 118.405 -1.096 RESID 29 (Q): HA 4.153 4.153 4.281 -0.128 RESID 29 (Q): CA 60.013 60.013 58.952 1.061 RESID 29 (Q): CB 28.468 28.468 26.962 1.506 RESID 29 (Q): H 8.835 8.835 8.790 0.045 RESID 30 (T): N 119.984 119.984 112.729 7.255 RESID 30 (T): HA 4.418 4.418 4.026 0.392 RESID 30 (T): CA 68.600 68.600 65.600 3.000 RESID 30 (T): CB 67.556 67.556 68.560 -1.004 RESID 30 (T): H 8.136 8.136 7.720 0.416 RESID 31 (I): N 118.828 118.828 122.388 -3.560 RESID 31 (I): HA 3.785 3.785 3.787 -0.002 RESID 31 (I): CA 61.929 61.929 63.804 -1.875 RESID 31 (I): CB 35.977 35.977 36.934 -0.957 RESID 31 (I): H 7.162 7.162 8.004 -0.842 RESID 32 (N): N 118.028 118.028 116.918 1.110 RESID 32 (N): HA 4.330 4.330 4.890 -0.560 RESID 32 (N): CA 58.195 58.195 54.267 3.929 RESID 32 (N): CB 40.145 40.145 37.657 2.488 RESID 32 (N): H 8.668 8.668 8.830 -0.162 RESID 33 (G): N 124.941 124.941 109.351 15.590 RESID 33 (G): H 8.656 8.656 7.437 1.219 RESID 34 (I): N 122.198 122.198 122.938 -0.740 RESID 34 (I): HA 4.284 4.284 3.969 0.315 RESID 34 (I): CA 65.540 65.540 64.393 1.147 RESID 34 (I): CB 39.186 39.186 38.061 1.125 RESID 34 (I): H 8.205 8.205 8.082 0.123 RESID 35 (E): N 120.651 120.651 116.795 3.856 RESID 35 (E): HA 4.213 4.213 4.235 -0.022 RESID 35 (E): CA 60.592 60.592 58.439 2.153 RESID 35 (E): CB 29.752 29.752 29.451 0.301 RESID 35 (E): H 8.592 8.592 7.681 0.911 RESID 36 (K): N 115.995 115.995 117.861 -1.866 RESID 36 (K): HA 4.502 4.502 4.157 0.345 RESID 36 (K): CA 56.284 56.284 58.582 -2.298 RESID 36 (K): CB 32.839 32.839 33.372 -0.533 RESID 36 (K): H 8.111 8.111 7.354 0.757 RESID 37 (N): N 114.563 114.563 111.486 3.077 RESID 37 (N): HA 4.748 4.748 4.700 0.048 RESID 37 (N): CA 55.688 55.688 52.944 2.744 RESID 37 (N): CB 37.804 37.804 40.242 -2.438 RESID 37 (N): H 8.223 8.223 8.386 -0.163 RESID 38 (K): N 115.051 115.051 122.426 -7.375 RESID 38 (K): HA 4.421 4.421 3.883 0.538 RESID 38 (K): CA 56.996 56.996 56.119 0.877 RESID 38 (K): CB 34.136 34.136 32.723 1.413 RESID 38 (K): H 8.734 8.734 8.004 0.730 RESID 39 (Y): N 116.976 116.976 122.016 -5.040 RESID 39 (Y): HA 4.609 4.609 4.264 0.345 RESID 39 (Y): CA 56.377 56.377 58.189 -1.812 RESID 39 (Y): H 7.089 7.089 7.880 -0.791 RESID 40 (N): N 123.607 123.607 121.633 1.974 RESID 40 (N): CB 39.376 39.376 38.824 0.552 RESID 40 (N): H 8.862 8.862 8.465 0.397 RESID 41 (P): HA 3.789 3.789 4.544 -0.755 RESID 41 (P): CA 63.470 63.470 62.846 0.624 RESID 41 (P): CB 32.461 32.461 32.448 0.013 RESID 42 (S): N 125.650 125.650 116.645 9.005 RESID 42 (S): HA 4.556 4.556 4.276 0.280 RESID 42 (S): CA 58.198 58.198 58.775 -0.577 RESID 42 (S): H 8.056 8.056 8.301 -0.245 RESID 43 (L): N 120.689 120.689 125.238 -4.549 RESID 43 (L): HA 3.913 3.913 4.021 -0.108 RESID 43 (L): CA 59.245 59.245 58.789 0.456 RESID 43 (L): H 9.296 9.296 8.804 0.492 RESID 44 (Q): N 115.960 115.960 119.305 -3.345 RESID 44 (Q): HA 3.697 3.697 4.163 -0.466 RESID 44 (Q): CA 60.872 60.872 58.723 2.149 RESID 44 (Q): CB 29.150 29.150 28.637 0.513 RESID 44 (Q): H 8.915 8.915 8.495 0.420 RESID 45 (L): N 119.431 119.431 120.536 -1.105 RESID 45 (L): HA 3.892 3.892 4.061 -0.169 RESID 45 (L): CA 55.524 55.524 57.826 -2.302 RESID 45 (L): H 8.093 8.093 8.085 0.008 RESID 46 (A): N 120.497 120.497 122.510 -2.013 RESID 46 (A): HA 4.034 4.034 4.106 -0.072 RESID 46 (A): CA 56.501 56.501 55.488 1.013 RESID 46 (A): CB 20.653 20.653 18.180 2.473 RESID 46 (A): H 8.512 8.512 8.864 -0.352 RESID 47 (L): N 116.461 116.461 119.012 -2.551 RESID 47 (L): HA 4.214 4.214 3.891 0.323 RESID 47 (L): CA 58.401 58.401 58.201 0.200 RESID 47 (L): H 8.675 8.675 8.484 0.191 RESID 48 (K): N 120.970 120.970 120.418 0.552 RESID 48 (K): HA 3.580 3.580 4.258 -0.678 RESID 48 (K): CA 60.727 60.727 60.112 0.615 RESID 48 (K): CB 33.168 33.168 32.419 0.749 RESID 48 (K): H 8.053 8.053 8.513 -0.460 RESID 49 (I): N 120.407 120.407 120.628 -0.221 RESID 49 (I): HA 3.598 3.598 3.723 -0.125 RESID 49 (I): CA 68.102 68.102 65.211 2.891 RESID 49 (I): H 8.783 8.783 8.688 0.095 RESID 50 (A): N 120.445 120.445 123.389 -2.944 RESID 50 (A): HA 4.070 4.070 4.239 -0.169 RESID 50 (A): CA 56.400 56.400 55.133 1.267 RESID 50 (A): CB 18.905 18.905 18.499 0.406 RESID 50 (A): H 8.182 8.182 8.626 -0.444 RESID 51 (Y): N 117.070 117.070 120.359 -3.289 RESID 51 (Y): HA 4.353 4.353 4.104 0.249 RESID 51 (Y): CA 62.353 62.353 61.899 0.454 RESID 51 (Y): H 8.170 8.170 8.880 -0.710 RESID 52 (Y): N 118.548 118.548 116.674 1.874 RESID 52 (Y): HA 4.304 4.304 4.056 0.248 RESID 52 (Y): CA 63.808 63.808 61.585 2.223 RESID 52 (Y): H 9.079 9.079 8.597 0.482 RESID 53 (L): N 115.427 115.427 118.278 -2.851 RESID 53 (L): HA 4.536 4.536 4.129 0.407 RESID 53 (L): CA 55.044 55.044 56.061 -1.017 RESID 53 (L): H 8.417 8.417 8.586 -0.169 RESID 54 (N): N 122.105 122.105 114.899 7.206 RESID 54 (N): HA 4.449 4.449 4.362 0.087 RESID 54 (N): CA 54.691 54.691 53.857 0.834 RESID 54 (N): CB 38.631 38.631 36.918 1.713 RESID 54 (N): H 8.090 8.090 8.174 -0.084 RESID 55 (T): N 114.929 114.929 113.657 1.272 RESID 55 (T): HA 4.933 4.933 4.697 0.236 RESID 55 (T): CA 60.962 60.962 60.766 0.196 RESID 55 (T): CB 75.743 75.743 71.710 4.032 RESID 55 (T): H 8.255 8.255 8.082 0.173 RESID 56 (P): HA 4.596 4.596 4.674 -0.078 RESID 56 (P): CA 63.604 63.604 62.955 0.649 RESID 56 (P): CB 32.919 32.919 32.677 0.242 RESID 57 (L): HA 4.070 4.070 4.200 -0.130 RESID 57 (L): CA 60.622 60.622 58.501 2.121 RESID 58 (E): N 123.143 123.143 118.060 5.083 RESID 58 (E): HA 4.874 4.874 4.550 0.324 RESID 58 (E): CA 59.499 59.499 59.719 -0.220 RESID 58 (E): H 9.365 9.365 8.967 0.398 RESID 59 (D): N 117.681 117.681 118.724 -1.043 RESID 59 (D): HA 4.623 4.623 4.518 0.105 RESID 59 (D): CA 56.462 56.462 56.805 -0.343 RESID 59 (D): CB 40.891 40.891 41.114 -0.223 RESID 59 (D): H 8.014 8.014 7.697 0.317 RESID 60 (I): N 119.519 119.519 113.689 5.830 RESID 60 (I): H 8.209 8.209 7.477 0.732 RESID 61 (F): N 115.960 115.960 120.592 -4.632 RESID 61 (F): H 8.532 8.532 8.538 -0.006 RESID 62 (Q): N 116.724 116.724 123.779 -7.055 RESID 62 (Q): H 8.752 8.752 8.850 -0.098 RESID 63 (W): N 125.611 125.611 125.498 0.113 RESID 63 (W): H 9.476 9.476 8.820 0.656 RESID 64 (Q): N 127.087 127.087 125.933 1.154 RESID 64 (Q): HA 4.179 4.179 4.782 -0.603 RESID 64 (Q): CA 52.402 52.402 53.418 -1.016 RESID 64 (Q): CB 31.573 31.573 28.689 2.884 RESID 64 (Q): H 7.989 7.989 8.097 -0.108 RESID 65 (P): HA 4.682 4.682 4.373 0.309 RESID 65 (P): CA 62.514 62.514 64.699 -2.185 N HA C CA CB H RESID 3 (I): -4.313 0.756 ----- -2.847 3.779 1.197 RESID 4 (N): 7.788 ----- ----- ----- ----- 0.168 RESID 5 (N): 4.740 0.925 ----- -0.349 4.104 0.802 RESID 6 (L): -2.234 -0.109 ----- 2.437 ----- 0.617 RESID 7 (K): 0.380 -0.047 ----- 2.130 2.019 1.224 RESID 8 (L): -3.422 0.097 ----- 0.815 2.308 0.160 RESID 9 (I): 0.339 0.152 ----- -0.860 0.449 0.663 RESID 10 (R): -1.261 0.008 ----- 2.109 -0.504 0.740 RESID 11 (E): -2.141 0.000 ----- 1.578 1.024 -0.213 RESID 12 (K): 0.804 0.163 ----- 1.291 0.476 0.294 RESID 13 (K): 0.490 -0.097 ----- 0.183 -0.162 0.065 RESID 14 (K): 0.261 -0.004 ----- 1.017 -0.420 0.157 RESID 15 (I): -0.870 0.544 ----- 0.647 3.896 -0.900 RESID 16 (S): 3.401 -0.119 ----- 0.416 ----- -0.105 RESID 17 (Q): -2.050 -0.219 ----- 3.681 1.506 0.585 RESID 18 (S): -1.845 ----- ----- ----- ----- 0.385 RESID 19 (E): 1.962 0.014 ----- 0.394 1.478 -0.018 RESID 20 (L): 1.864 -0.026 ----- 0.927 ----- 0.794 RESID 21 (A): -3.039 -0.164 ----- 1.195 -0.187 0.813 RESID 22 (A): -4.171 0.254 ----- 0.842 -0.008 0.014 RESID 23 (L): 0.392 0.071 ----- 1.133 ----- -0.394 RESID 24 (L): -0.115 0.209 ----- -0.276 ----- -0.603 RESID 25 (E): 0.827 -0.044 ----- 0.976 0.383 0.211 RESID 26 (V): -3.534 0.324 ----- -0.578 ----- 0.159 RESID 27 (S): -2.161 0.163 ----- -1.105 -0.885 0.301 RESID 28 (R): -10.323 -0.194 ----- 0.645 -0.070 -0.718 RESID 29 (Q): -1.096 -0.128 ----- 1.061 1.506 0.045 RESID 30 (T): 7.255 0.392 ----- 3.000 -1.004 0.416 RESID 31 (I): -3.560 -0.002 ----- -1.875 -0.957 -0.842 RESID 32 (N): 1.110 -0.560 ----- 3.929 2.488 -0.162 RESID 33 (G): 15.590 ----- ----- ----- ----- 1.219 RESID 34 (I): -0.740 0.315 ----- 1.147 1.125 0.123 RESID 35 (E): 3.856 -0.022 ----- 2.153 0.301 0.911 RESID 36 (K): -1.866 0.345 ----- -2.298 -0.533 0.757 RESID 37 (N): 3.077 0.048 ----- 2.744 -2.438 -0.163 RESID 38 (K): -7.375 0.538 ----- 0.877 1.413 0.730 RESID 39 (Y): -5.040 0.345 ----- -1.812 ----- -0.791 RESID 40 (N): 1.974 ----- ----- ----- 0.552 0.397 RESID 41 (P): ----- -0.755 ----- 0.624 0.013 ----- RESID 42 (S): 9.005 0.280 ----- -0.577 ----- -0.245 RESID 43 (L): -4.549 -0.108 ----- 0.456 ----- 0.492 RESID 44 (Q): -3.345 -0.466 ----- 2.149 0.513 0.420 RESID 45 (L): -1.105 -0.169 ----- -2.302 ----- 0.008 RESID 46 (A): -2.013 -0.072 ----- 1.013 2.473 -0.352 RESID 47 (L): -2.551 0.323 ----- 0.200 ----- 0.191 RESID 48 (K): 0.552 -0.678 ----- 0.615 0.749 -0.460 RESID 49 (I): -0.221 -0.125 ----- 2.891 ----- 0.095 RESID 50 (A): -2.944 -0.169 ----- 1.267 0.406 -0.444 RESID 51 (Y): -3.289 0.249 ----- 0.454 ----- -0.710 RESID 52 (Y): 1.874 0.248 ----- 2.223 ----- 0.482 RESID 53 (L): -2.851 0.407 ----- -1.017 ----- -0.169 RESID 54 (N): 7.206 0.087 ----- 0.834 1.713 -0.084 RESID 55 (T): 1.272 0.236 ----- 0.196 4.032 0.173 RESID 56 (P): ----- -0.078 ----- 0.649 0.242 ----- RESID 57 (L): ----- -0.130 ----- 2.121 ----- ----- RESID 58 (E): 5.083 0.324 ----- -0.220 ----- 0.398 RESID 59 (D): -1.043 0.105 ----- -0.343 -0.223 0.317 RESID 60 (I): 5.830 ----- ----- ----- ----- 0.732 RESID 61 (F): -4.632 ----- ----- ----- ----- -0.006 RESID 62 (Q): -7.055 ----- ----- ----- ----- -0.098 RESID 63 (W): 0.113 ----- ----- ----- ----- 0.656 RESID 64 (Q): 1.154 -0.603 ----- -1.016 2.884 -0.108 RESID 65 (P): ----- 0.309 ----- -2.185 ----- ----- DATA CS_STAT_INFO N RMS: 4.252 ppm Count: 60 Average Difference: 0.079 +/- 4.288 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 55 Average Difference: -0.057 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 55 Average Difference: -0.607 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.789 ppm Count: 39 Average Difference: -0.950 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 60 Average Difference: -0.186 +/- 0.518 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.855 1.347 RESID 2 (I): CB 40.032 40.032 38.404 1.628 RESID 2 (I): H 9.148 9.148 7.780 1.368 RESID 3 (I): N 108.681 108.681 127.734 -19.053 RESID 3 (I): HA 4.430 4.430 4.292 0.138 RESID 3 (I): CA 60.911 60.911 59.194 1.717 RESID 3 (I): CB 39.555 39.555 37.819 1.736 RESID 3 (I): H 9.416 9.416 8.137 1.279 RESID 4 (N): N 123.966 123.966 127.564 -3.598 RESID 4 (N): H 9.081 9.081 9.014 0.067 RESID 5 (N): N 120.745 120.745 123.689 -2.944 RESID 5 (N): HA 5.429 5.429 4.920 0.509 RESID 5 (N): CA 52.356 52.356 52.667 -0.311 RESID 5 (N): CB 40.713 40.713 38.984 1.729 RESID 5 (N): H 9.369 9.369 9.430 -0.061 RESID 6 (L): N 120.594 120.594 123.524 -2.930 RESID 6 (L): HA 3.766 3.766 3.822 -0.056 RESID 6 (L): CA 60.599 60.599 58.771 1.828 RESID 6 (L): H 8.538 8.538 8.187 0.351 RESID 7 (K): N 118.177 118.177 117.987 0.190 RESID 7 (K): HA 3.908 3.908 4.004 -0.096 RESID 7 (K): CA 61.306 61.306 59.160 2.146 RESID 7 (K): CB 33.203 33.203 31.058 2.145 RESID 7 (K): H 8.940 8.940 8.377 0.563 RESID 8 (L): N 116.356 116.356 120.561 -4.205 RESID 8 (L): HA 4.172 4.172 4.086 0.086 RESID 8 (L): CA 58.290 58.290 57.081 1.209 RESID 8 (L): CB 42.928 42.928 40.634 2.294 RESID 8 (L): H 7.687 7.687 7.343 0.344 RESID 9 (I): N 119.134 119.134 118.655 0.479 RESID 9 (I): HA 3.813 3.813 3.656 0.157 RESID 9 (I): CA 63.858 63.858 63.023 0.835 RESID 9 (I): CB 37.830 37.830 36.197 1.633 RESID 9 (I): H 8.225 8.225 7.973 0.252 RESID 10 (R): N 120.162 120.162 121.294 -1.132 RESID 10 (R): HA 3.879 3.879 3.865 0.014 RESID 10 (R): CA 61.668 61.668 59.648 2.020 RESID 10 (R): CB 29.399 29.399 30.313 -0.914 RESID 10 (R): H 9.259 9.259 8.906 0.353 RESID 11 (E): N 115.878 115.878 117.957 -2.079 RESID 11 (E): HA 4.172 4.172 4.088 0.084 RESID 11 (E): CA 60.286 60.286 59.014 1.272 RESID 11 (E): CB 29.814 29.814 28.747 1.067 RESID 11 (E): H 8.703 8.703 8.633 0.070 RESID 12 (K): N 122.935 122.935 121.675 1.260 RESID 12 (K): HA 4.206 4.206 4.002 0.204 RESID 12 (K): CA 60.275 60.275 59.419 0.856 RESID 12 (K): CB 32.898 32.898 32.450 0.448 RESID 12 (K): H 8.256 8.256 8.064 0.192 RESID 13 (K): N 116.350 116.350 115.961 0.389 RESID 13 (K): HA 4.296 4.296 4.262 0.034 RESID 13 (K): CA 55.931 55.931 56.240 -0.309 RESID 13 (K): CB 32.449 32.449 32.975 -0.526 RESID 13 (K): H 7.813 7.813 7.653 0.160 RESID 14 (K): N 115.317 115.317 115.422 -0.105 RESID 14 (K): HA 3.963 3.963 3.958 0.005 RESID 14 (K): CA 57.788 57.788 56.731 1.057 RESID 14 (K): CB 29.048 29.048 29.992 -0.944 RESID 14 (K): H 8.068 8.068 7.767 0.301 RESID 15 (I): N 118.373 118.373 120.803 -2.430 RESID 15 (I): HA 4.612 4.612 4.088 0.524 RESID 15 (I): CA 60.058 60.058 59.222 0.836 RESID 15 (I): CB 41.796 41.796 37.900 3.896 RESID 15 (I): H 7.573 7.573 8.455 -0.882 RESID 16 (S): N 125.057 125.057 123.557 1.500 RESID 16 (S): HA 4.566 4.566 4.564 0.002 RESID 16 (S): CA 57.781 57.781 58.416 -0.635 RESID 16 (S): H 9.457 9.457 8.568 0.889 RESID 17 (Q): N 120.197 120.197 124.944 -4.747 RESID 17 (Q): HA 3.778 3.778 4.124 -0.346 RESID 17 (Q): CA 62.662 62.662 59.410 3.252 RESID 17 (Q): CB 29.661 29.661 28.305 1.356 RESID 17 (Q): H 9.544 9.544 9.070 0.474 RESID 18 (S): N 112.998 112.998 115.705 -2.707 RESID 18 (S): H 8.985 8.985 8.712 0.273 RESID 19 (E): N 124.112 124.112 122.071 2.041 RESID 19 (E): HA 4.106 4.106 4.085 0.021 RESID 19 (E): CA 59.513 59.513 58.888 0.625 RESID 19 (E): CB 30.439 30.439 28.565 1.874 RESID 19 (E): H 8.349 8.349 8.572 -0.223 RESID 20 (L): N 119.955 119.955 121.714 -1.759 RESID 20 (L): HA 4.126 4.126 3.980 0.146 RESID 20 (L): CA 58.392 58.392 57.924 0.468 RESID 20 (L): H 8.321 8.321 7.547 0.774 RESID 21 (A): N 119.830 119.830 121.029 -1.199 RESID 21 (A): HA 3.709 3.709 3.883 -0.174 RESID 21 (A): CA 56.272 56.272 55.013 1.259 RESID 21 (A): CB 17.735 17.735 18.118 -0.383 RESID 21 (A): H 8.595 8.595 8.627 -0.032 RESID 22 (A): N 117.258 117.258 121.285 -4.027 RESID 22 (A): HA 4.263 4.263 3.948 0.315 RESID 22 (A): CA 55.509 55.509 54.692 0.817 RESID 22 (A): CB 18.530 18.530 18.507 0.023 RESID 22 (A): H 7.818 7.818 7.951 -0.133 RESID 23 (L): N 118.586 118.586 118.479 0.107 RESID 23 (L): HA 3.960 3.960 3.576 0.384 RESID 23 (L): CA 58.000 58.000 57.123 0.877 RESID 23 (L): H 7.537 7.537 8.200 -0.663 RESID 24 (L): N 114.488 114.488 113.860 0.628 RESID 24 (L): HA 4.263 4.263 3.905 0.358 RESID 24 (L): CA 55.694 55.694 56.084 -0.390 RESID 24 (L): H 7.448 7.448 7.914 -0.466 RESID 25 (E): N 114.895 114.895 112.990 1.905 RESID 25 (E): HA 3.965 3.965 4.031 -0.066 RESID 25 (E): CA 58.048 58.048 57.201 0.847 RESID 25 (E): CB 27.893 27.893 27.829 0.064 RESID 25 (E): H 8.028 8.028 7.842 0.186 RESID 26 (V): N 109.697 109.697 112.708 -3.011 RESID 26 (V): HA 4.873 4.873 4.467 0.406 RESID 26 (V): CA 59.181 59.181 59.714 -0.533 RESID 26 (V): H 7.990 7.990 7.576 0.414 RESID 27 (S): N 114.369 114.369 116.288 -1.919 RESID 27 (S): HA 4.643 4.643 4.360 0.283 RESID 27 (S): CA 57.345 57.345 58.599 -1.254 RESID 27 (S): CB 63.110 63.110 64.016 -0.906 RESID 27 (S): H 8.633 8.633 8.468 0.165 RESID 28 (R): N 115.276 115.276 126.855 -11.579 RESID 28 (R): HA 3.728 3.728 3.934 -0.206 RESID 28 (R): CA 60.758 60.758 60.288 0.470 RESID 28 (R): CB 29.950 29.950 29.980 -0.030 RESID 28 (R): H 8.236 8.236 8.991 -0.754 RESID 29 (Q): N 117.309 117.309 117.710 -0.401 RESID 29 (Q): HA 4.153 4.153 4.114 0.039 RESID 29 (Q): CA 60.013 60.013 59.029 0.984 RESID 29 (Q): CB 28.468 28.468 27.660 0.808 RESID 29 (Q): H 8.835 8.835 8.834 0.001 RESID 30 (T): N 119.984 119.984 116.851 3.133 RESID 30 (T): HA 4.418 4.418 4.022 0.396 RESID 30 (T): CA 68.600 68.600 65.734 2.866 RESID 30 (T): CB 67.556 67.556 68.648 -1.092 RESID 30 (T): H 8.136 8.136 7.749 0.387 RESID 31 (I): N 118.828 118.828 121.768 -2.940 RESID 31 (I): HA 3.785 3.785 3.761 0.024 RESID 31 (I): CA 61.929 61.929 63.889 -1.960 RESID 31 (I): CB 35.977 35.977 37.008 -1.031 RESID 31 (I): H 7.162 7.162 8.434 -1.272 RESID 32 (N): N 118.028 118.028 117.354 0.674 RESID 32 (N): HA 4.330 4.330 4.499 -0.169 RESID 32 (N): CA 58.195 58.195 55.628 2.567 RESID 32 (N): CB 40.145 40.145 37.940 2.205 RESID 32 (N): H 8.668 8.668 8.748 -0.080 RESID 33 (G): N 124.941 124.941 109.297 15.644 RESID 33 (G): H 8.656 8.656 8.072 0.584 RESID 34 (I): N 122.198 122.198 122.317 -0.119 RESID 34 (I): HA 4.284 4.284 3.707 0.577 RESID 34 (I): CA 65.540 65.540 64.615 0.925 RESID 34 (I): CB 39.186 39.186 38.108 1.078 RESID 34 (I): H 8.205 8.205 8.283 -0.078 RESID 35 (E): N 120.651 120.651 117.037 3.614 RESID 35 (E): HA 4.213 4.213 4.223 -0.010 RESID 35 (E): CA 60.592 60.592 58.751 1.841 RESID 35 (E): CB 29.752 29.752 29.536 0.216 RESID 35 (E): H 8.592 8.592 7.616 0.976 RESID 36 (K): N 115.995 115.995 119.876 -3.881 RESID 36 (K): HA 4.502 4.502 4.063 0.439 RESID 36 (K): CA 56.284 56.284 59.051 -2.767 RESID 36 (K): CB 32.839 32.839 32.919 -0.080 RESID 36 (K): H 8.111 8.111 7.772 0.339 RESID 37 (N): N 114.563 114.563 110.289 4.274 RESID 37 (N): HA 4.748 4.748 4.658 0.090 RESID 37 (N): CA 55.688 55.688 53.530 2.158 RESID 37 (N): CB 37.804 37.804 39.499 -1.695 RESID 37 (N): H 8.223 8.223 8.382 -0.159 RESID 38 (K): N 115.051 115.051 122.010 -6.959 RESID 38 (K): HA 4.421 4.421 3.905 0.516 RESID 38 (K): CA 56.996 56.996 55.928 1.068 RESID 38 (K): CB 34.136 34.136 32.969 1.167 RESID 38 (K): H 8.734 8.734 8.121 0.613 RESID 39 (Y): N 116.976 116.976 118.713 -1.737 RESID 39 (Y): HA 4.609 4.609 4.230 0.379 RESID 39 (Y): CA 56.377 56.377 57.031 -0.654 RESID 39 (Y): H 7.089 7.089 7.287 -0.198 RESID 40 (N): N 123.607 123.607 118.369 5.238 RESID 40 (N): CB 39.376 39.376 38.669 0.707 RESID 40 (N): H 8.862 8.862 8.429 0.433 RESID 41 (P): HA 3.789 3.789 4.611 -0.822 RESID 41 (P): CA 63.470 63.470 62.509 0.961 RESID 41 (P): CB 32.461 32.461 32.574 -0.113 RESID 42 (S): N 125.650 125.650 115.036 10.614 RESID 42 (S): HA 4.556 4.556 4.195 0.361 RESID 42 (S): CA 58.198 58.198 58.237 -0.039 RESID 42 (S): H 8.056 8.056 8.194 -0.138 RESID 43 (L): N 120.689 120.689 124.594 -3.905 RESID 43 (L): HA 3.913 3.913 3.983 -0.070 RESID 43 (L): CA 59.245 59.245 58.493 0.752 RESID 43 (L): H 9.296 9.296 8.759 0.537 RESID 44 (Q): N 115.960 115.960 118.834 -2.874 RESID 44 (Q): HA 3.697 3.697 4.167 -0.470 RESID 44 (Q): CA 60.872 60.872 58.681 2.191 RESID 44 (Q): CB 29.150 29.150 27.376 1.774 RESID 44 (Q): H 8.915 8.915 8.630 0.285 RESID 45 (L): N 119.431 119.431 121.661 -2.230 RESID 45 (L): HA 3.892 3.892 4.110 -0.218 RESID 45 (L): CA 55.524 55.524 57.627 -2.103 RESID 45 (L): H 8.093 8.093 8.035 0.058 RESID 46 (A): N 120.497 120.497 122.483 -1.986 RESID 46 (A): HA 4.034 4.034 4.169 -0.135 RESID 46 (A): CA 56.501 56.501 55.567 0.934 RESID 46 (A): CB 20.653 20.653 18.227 2.426 RESID 46 (A): H 8.512 8.512 8.806 -0.294 RESID 47 (L): N 116.461 116.461 118.562 -2.101 RESID 47 (L): HA 4.214 4.214 3.734 0.480 RESID 47 (L): CA 58.401 58.401 57.877 0.524 RESID 47 (L): H 8.675 8.675 7.927 0.748 RESID 48 (K): N 120.970 120.970 120.355 0.615 RESID 48 (K): HA 3.580 3.580 4.173 -0.593 RESID 48 (K): CA 60.727 60.727 60.105 0.622 RESID 48 (K): CB 33.168 33.168 32.515 0.653 RESID 48 (K): H 8.053 8.053 8.301 -0.248 RESID 49 (I): N 120.407 120.407 120.842 -0.435 RESID 49 (I): HA 3.598 3.598 3.762 -0.164 RESID 49 (I): CA 68.102 68.102 65.765 2.337 RESID 49 (I): H 8.783 8.783 8.726 0.057 RESID 50 (A): N 120.445 120.445 123.384 -2.939 RESID 50 (A): HA 4.070 4.070 4.182 -0.112 RESID 50 (A): CA 56.400 56.400 54.997 1.403 RESID 50 (A): CB 18.905 18.905 18.361 0.544 RESID 50 (A): H 8.182 8.182 8.627 -0.445 RESID 51 (Y): N 117.070 117.070 119.212 -2.142 RESID 51 (Y): HA 4.353 4.353 4.156 0.197 RESID 51 (Y): CA 62.353 62.353 59.935 2.418 RESID 51 (Y): H 8.170 8.170 8.372 -0.202 RESID 52 (Y): N 118.548 118.548 116.494 2.054 RESID 52 (Y): HA 4.304 4.304 4.329 -0.025 RESID 52 (Y): CA 63.808 63.808 61.401 2.407 RESID 52 (Y): H 9.079 9.079 8.593 0.486 RESID 53 (L): N 115.427 115.427 117.564 -2.137 RESID 53 (L): HA 4.536 4.536 4.207 0.329 RESID 53 (L): CA 55.044 55.044 56.182 -1.138 RESID 53 (L): H 8.417 8.417 8.736 -0.319 RESID 54 (N): N 122.105 122.105 115.875 6.230 RESID 54 (N): HA 4.449 4.449 4.556 -0.107 RESID 54 (N): CA 54.691 54.691 54.607 0.084 RESID 54 (N): CB 38.631 38.631 36.698 1.933 RESID 54 (N): H 8.090 8.090 8.123 -0.033 RESID 55 (T): N 114.929 114.929 114.127 0.802 RESID 55 (T): HA 4.933 4.933 4.835 0.098 RESID 55 (T): CA 60.962 60.962 60.142 0.820 RESID 55 (T): CB 75.743 75.743 71.695 4.048 RESID 55 (T): H 8.255 8.255 7.990 0.265 RESID 56 (P): HA 4.596 4.596 4.561 0.035 RESID 56 (P): CA 63.604 63.604 62.781 0.823 RESID 56 (P): CB 32.919 32.919 32.565 0.354 RESID 57 (L): HA 4.070 4.070 3.944 0.126 RESID 57 (L): CA 60.622 60.622 58.224 2.398 RESID 58 (E): N 123.143 123.143 118.708 4.435 RESID 58 (E): HA 4.874 4.874 4.068 0.806 RESID 58 (E): CA 59.499 59.499 59.368 0.131 RESID 58 (E): H 9.365 9.365 8.676 0.689 RESID 59 (D): N 117.681 117.681 118.847 -1.166 RESID 59 (D): HA 4.623 4.623 4.390 0.233 RESID 59 (D): CA 56.462 56.462 56.628 -0.166 RESID 59 (D): CB 40.891 40.891 40.632 0.259 RESID 59 (D): H 8.014 8.014 7.628 0.386 RESID 60 (I): N 119.519 119.519 112.666 6.853 RESID 60 (I): H 8.209 8.209 7.118 1.091 RESID 61 (F): N 115.960 115.960 119.084 -3.124 RESID 61 (F): H 8.532 8.532 8.348 0.184 RESID 62 (Q): N 116.724 116.724 122.565 -5.841 RESID 62 (Q): H 8.752 8.752 8.718 0.034 RESID 63 (W): N 125.611 125.611 123.784 1.827 RESID 63 (W): H 9.476 9.476 8.513 0.963 RESID 64 (Q): N 127.087 127.087 124.773 2.314 RESID 64 (Q): HA 4.179 4.179 4.814 -0.635 RESID 64 (Q): CA 52.402 52.402 53.689 -1.287 RESID 64 (Q): CB 31.573 31.573 28.610 2.963 RESID 64 (Q): H 7.989 7.989 8.441 -0.452 RESID 65 (P): HA 4.682 4.682 4.315 0.367 RESID 65 (P): CA 62.514 62.514 64.745 -2.231 N HA C CA CB H RESID 3 (I): -19.053 0.138 ----- 1.717 1.736 1.279 RESID 4 (N): -3.598 ----- ----- ----- ----- 0.067 RESID 5 (N): -2.944 0.509 ----- -0.311 1.729 -0.061 RESID 6 (L): -2.930 -0.056 ----- 1.828 ----- 0.351 RESID 7 (K): 0.190 -0.096 ----- 2.146 2.145 0.563 RESID 8 (L): -4.205 0.086 ----- 1.209 2.294 0.344 RESID 9 (I): 0.479 0.157 ----- 0.835 1.633 0.252 RESID 10 (R): -1.132 0.014 ----- 2.020 -0.914 0.353 RESID 11 (E): -2.079 0.084 ----- 1.272 1.067 0.070 RESID 12 (K): 1.260 0.204 ----- 0.856 0.448 0.192 RESID 13 (K): 0.389 0.034 ----- -0.309 -0.526 0.160 RESID 14 (K): -0.105 0.005 ----- 1.057 -0.944 0.301 RESID 15 (I): -2.430 0.524 ----- 0.836 3.896 -0.882 RESID 16 (S): 1.500 0.002 ----- -0.635 ----- 0.889 RESID 17 (Q): -4.747 -0.346 ----- 3.252 1.356 0.474 RESID 18 (S): -2.707 ----- ----- ----- ----- 0.273 RESID 19 (E): 2.041 0.021 ----- 0.625 1.874 -0.223 RESID 20 (L): -1.759 0.146 ----- 0.468 ----- 0.774 RESID 21 (A): -1.199 -0.174 ----- 1.259 -0.383 -0.032 RESID 22 (A): -4.027 0.315 ----- 0.817 0.023 -0.133 RESID 23 (L): 0.107 0.384 ----- 0.877 ----- -0.663 RESID 24 (L): 0.628 0.358 ----- -0.390 ----- -0.466 RESID 25 (E): 1.905 -0.066 ----- 0.847 0.064 0.186 RESID 26 (V): -3.011 0.406 ----- -0.533 ----- 0.414 RESID 27 (S): -1.919 0.283 ----- -1.254 -0.906 0.165 RESID 28 (R): -11.579 -0.206 ----- 0.470 -0.030 -0.754 RESID 29 (Q): -0.401 0.039 ----- 0.984 0.808 0.001 RESID 30 (T): 3.133 0.396 ----- 2.866 -1.092 0.387 RESID 31 (I): -2.940 0.024 ----- -1.960 -1.031 -1.272 RESID 32 (N): 0.674 -0.169 ----- 2.567 2.205 -0.080 RESID 33 (G): 15.644 ----- ----- ----- ----- 0.584 RESID 34 (I): -0.119 0.577 ----- 0.925 1.078 -0.078 RESID 35 (E): 3.614 -0.010 ----- 1.841 0.216 0.976 RESID 36 (K): -3.881 0.439 ----- -2.767 -0.080 0.339 RESID 37 (N): 4.274 0.090 ----- 2.158 -1.695 -0.159 RESID 38 (K): -6.959 0.516 ----- 1.068 1.167 0.613 RESID 39 (Y): -1.737 0.379 ----- -0.654 ----- -0.198 RESID 40 (N): 5.238 ----- ----- ----- 0.707 0.433 RESID 41 (P): ----- -0.822 ----- 0.961 -0.113 ----- RESID 42 (S): 10.614 0.361 ----- -0.039 ----- -0.138 RESID 43 (L): -3.905 -0.070 ----- 0.752 ----- 0.537 RESID 44 (Q): -2.874 -0.470 ----- 2.191 1.774 0.285 RESID 45 (L): -2.230 -0.218 ----- -2.103 ----- 0.058 RESID 46 (A): -1.986 -0.135 ----- 0.934 2.426 -0.294 RESID 47 (L): -2.101 0.480 ----- 0.524 ----- 0.748 RESID 48 (K): 0.615 -0.593 ----- 0.622 0.653 -0.248 RESID 49 (I): -0.435 -0.164 ----- 2.337 ----- 0.057 RESID 50 (A): -2.939 -0.112 ----- 1.403 0.544 -0.445 RESID 51 (Y): -2.142 0.197 ----- 2.418 ----- -0.202 RESID 52 (Y): 2.054 -0.025 ----- 2.407 ----- 0.486 RESID 53 (L): -2.137 0.329 ----- -1.138 ----- -0.319 RESID 54 (N): 6.230 -0.107 ----- 0.084 1.933 -0.033 RESID 55 (T): 0.802 0.098 ----- 0.820 4.048 0.265 RESID 56 (P): ----- 0.035 ----- 0.823 0.354 ----- RESID 57 (L): ----- 0.126 ----- 2.398 ----- ----- RESID 58 (E): 4.435 0.806 ----- 0.131 ----- 0.689 RESID 59 (D): -1.166 0.233 ----- -0.166 0.259 0.386 RESID 60 (I): 6.853 ----- ----- ----- ----- 1.091 RESID 61 (F): -3.124 ----- ----- ----- ----- 0.184 RESID 62 (Q): -5.841 ----- ----- ----- ----- 0.034 RESID 63 (W): 1.827 ----- ----- ----- ----- 0.963 RESID 64 (Q): 2.314 -0.635 ----- -1.287 2.963 -0.452 RESID 65 (P): ----- 0.367 ----- -2.231 ----- ----- DATA CS_STAT_INFO N RMS: 4.753 ppm Count: 60 Average Difference: 0.636 +/- 4.750 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 55 Average Difference: -0.085 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 55 Average Difference: -0.688 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 39 Average Difference: -0.854 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 60 Average Difference: -0.174 +/- 0.507 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 120.181 3.021 RESID 2 (I): CB 40.032 40.032 39.928 0.104 RESID 2 (I): H 9.148 9.148 8.338 0.810 RESID 3 (I): N 108.681 108.681 127.823 -19.142 RESID 3 (I): HA 4.430 4.430 4.428 0.002 RESID 3 (I): CA 60.911 60.911 58.880 2.031 RESID 3 (I): CB 39.555 39.555 38.038 1.517 RESID 3 (I): H 9.416 9.416 9.579 -0.163 RESID 4 (N): N 123.966 123.966 126.294 -2.328 RESID 4 (N): H 9.081 9.081 9.108 -0.027 RESID 5 (N): N 120.745 120.745 118.474 2.271 RESID 5 (N): HA 5.429 5.429 4.438 0.991 RESID 5 (N): CA 52.356 52.356 53.427 -1.071 RESID 5 (N): CB 40.713 40.713 36.931 3.782 RESID 5 (N): H 9.369 9.369 8.091 1.278 RESID 6 (L): N 120.594 120.594 122.096 -1.502 RESID 6 (L): HA 3.766 3.766 3.823 -0.057 RESID 6 (L): CA 60.599 60.599 58.538 2.061 RESID 6 (L): H 8.538 8.538 8.207 0.331 RESID 7 (K): N 118.177 118.177 118.109 0.068 RESID 7 (K): HA 3.908 3.908 3.918 -0.010 RESID 7 (K): CA 61.306 61.306 59.045 2.261 RESID 7 (K): CB 33.203 33.203 31.094 2.109 RESID 7 (K): H 8.940 8.940 7.729 1.211 RESID 8 (L): N 116.356 116.356 119.338 -2.982 RESID 8 (L): HA 4.172 4.172 4.075 0.097 RESID 8 (L): CA 58.290 58.290 57.404 0.886 RESID 8 (L): CB 42.928 42.928 40.833 2.095 RESID 8 (L): H 7.687 7.687 7.516 0.171 RESID 9 (I): N 119.134 119.134 117.589 1.545 RESID 9 (I): HA 3.813 3.813 3.691 0.122 RESID 9 (I): CA 63.858 63.858 64.483 -0.625 RESID 9 (I): CB 37.830 37.830 37.667 0.163 RESID 9 (I): H 8.225 8.225 7.483 0.742 RESID 10 (R): N 120.162 120.162 120.938 -0.776 RESID 10 (R): HA 3.879 3.879 3.919 -0.040 RESID 10 (R): CA 61.668 61.668 59.509 2.159 RESID 10 (R): CB 29.399 29.399 30.241 -0.841 RESID 10 (R): H 9.259 9.259 8.923 0.336 RESID 11 (E): N 115.878 115.878 119.620 -3.742 RESID 11 (E): HA 4.172 4.172 4.189 -0.017 RESID 11 (E): CA 60.286 60.286 58.814 1.472 RESID 11 (E): CB 29.814 29.814 28.738 1.076 RESID 11 (E): H 8.703 8.703 9.034 -0.331 RESID 12 (K): N 122.935 122.935 121.643 1.292 RESID 12 (K): HA 4.206 4.206 4.018 0.188 RESID 12 (K): CA 60.275 60.275 59.165 1.110 RESID 12 (K): CB 32.898 32.898 32.405 0.493 RESID 12 (K): H 8.256 8.256 8.133 0.123 RESID 13 (K): N 116.350 116.350 115.972 0.378 RESID 13 (K): HA 4.296 4.296 4.290 0.006 RESID 13 (K): CA 55.931 55.931 56.029 -0.098 RESID 13 (K): CB 32.449 32.449 32.832 -0.383 RESID 13 (K): H 7.813 7.813 7.536 0.277 RESID 14 (K): N 115.317 115.317 115.642 -0.325 RESID 14 (K): HA 3.963 3.963 4.046 -0.083 RESID 14 (K): CA 57.788 57.788 56.565 1.223 RESID 14 (K): CB 29.048 29.048 29.720 -0.672 RESID 14 (K): H 8.068 8.068 7.564 0.504 RESID 15 (I): N 118.373 118.373 119.337 -0.964 RESID 15 (I): HA 4.612 4.612 4.135 0.477 RESID 15 (I): CA 60.058 60.058 58.784 1.274 RESID 15 (I): CB 41.796 41.796 38.316 3.480 RESID 15 (I): H 7.573 7.573 8.612 -1.039 RESID 16 (S): N 125.057 125.057 121.089 3.968 RESID 16 (S): HA 4.566 4.566 4.715 -0.149 RESID 16 (S): CA 57.781 57.781 57.494 0.287 RESID 16 (S): H 9.457 9.457 8.191 1.266 RESID 17 (Q): N 120.197 120.197 122.102 -1.905 RESID 17 (Q): HA 3.778 3.778 4.028 -0.250 RESID 17 (Q): CA 62.662 62.662 59.318 3.344 RESID 17 (Q): CB 29.661 29.661 28.050 1.611 RESID 17 (Q): H 9.544 9.544 9.017 0.527 RESID 18 (S): N 112.998 112.998 116.249 -3.251 RESID 18 (S): H 8.985 8.985 8.620 0.365 RESID 19 (E): N 124.112 124.112 121.835 2.277 RESID 19 (E): HA 4.106 4.106 4.060 0.046 RESID 19 (E): CA 59.513 59.513 58.950 0.563 RESID 19 (E): CB 30.439 30.439 28.768 1.671 RESID 19 (E): H 8.349 8.349 8.508 -0.159 RESID 20 (L): N 119.955 119.955 122.282 -2.327 RESID 20 (L): HA 4.126 4.126 3.925 0.201 RESID 20 (L): CA 58.392 58.392 58.461 -0.069 RESID 20 (L): H 8.321 8.321 7.553 0.768 RESID 21 (A): N 119.830 119.830 121.060 -1.230 RESID 21 (A): HA 3.709 3.709 3.882 -0.173 RESID 21 (A): CA 56.272 56.272 54.999 1.273 RESID 21 (A): CB 17.735 17.735 18.080 -0.345 RESID 21 (A): H 8.595 8.595 8.511 0.084 RESID 22 (A): N 117.258 117.258 121.304 -4.046 RESID 22 (A): HA 4.263 4.263 3.958 0.305 RESID 22 (A): CA 55.509 55.509 54.754 0.755 RESID 22 (A): CB 18.530 18.530 18.550 -0.020 RESID 22 (A): H 7.818 7.818 8.134 -0.316 RESID 23 (L): N 118.586 118.586 117.876 0.710 RESID 23 (L): HA 3.960 3.960 3.699 0.261 RESID 23 (L): CA 58.000 58.000 56.758 1.242 RESID 23 (L): H 7.537 7.537 7.985 -0.448 RESID 24 (L): N 114.488 114.488 114.491 -0.003 RESID 24 (L): HA 4.263 4.263 4.044 0.219 RESID 24 (L): CA 55.694 55.694 55.856 -0.162 RESID 24 (L): H 7.448 7.448 7.818 -0.370 RESID 25 (E): N 114.895 114.895 113.517 1.378 RESID 25 (E): HA 3.965 3.965 3.972 -0.007 RESID 25 (E): CA 58.048 58.048 57.185 0.863 RESID 25 (E): CB 27.893 27.893 27.622 0.271 RESID 25 (E): H 8.028 8.028 7.849 0.179 RESID 26 (V): N 109.697 109.697 111.778 -2.081 RESID 26 (V): HA 4.873 4.873 4.399 0.474 RESID 26 (V): CA 59.181 59.181 59.398 -0.217 RESID 26 (V): H 7.990 7.990 7.553 0.437 RESID 27 (S): N 114.369 114.369 116.616 -2.247 RESID 27 (S): HA 4.643 4.643 4.490 0.153 RESID 27 (S): CA 57.345 57.345 59.280 -1.935 RESID 27 (S): CB 63.110 63.110 63.638 -0.528 RESID 27 (S): H 8.633 8.633 8.468 0.165 RESID 28 (R): N 115.276 115.276 127.610 -12.334 RESID 28 (R): HA 3.728 3.728 3.906 -0.178 RESID 28 (R): CA 60.758 60.758 60.358 0.399 RESID 28 (R): CB 29.950 29.950 30.186 -0.236 RESID 28 (R): H 8.236 8.236 8.982 -0.746 RESID 29 (Q): N 117.309 117.309 115.951 1.358 RESID 29 (Q): HA 4.153 4.153 4.096 0.057 RESID 29 (Q): CA 60.013 60.013 59.030 0.983 RESID 29 (Q): CB 28.468 28.468 27.542 0.926 RESID 29 (Q): H 8.835 8.835 8.863 -0.028 RESID 30 (T): N 119.984 119.984 116.194 3.790 RESID 30 (T): HA 4.418 4.418 4.048 0.370 RESID 30 (T): CA 68.600 68.600 66.250 2.350 RESID 30 (T): CB 67.556 67.556 68.379 -0.823 RESID 30 (T): H 8.136 8.136 7.410 0.726 RESID 31 (I): N 118.828 118.828 122.421 -3.593 RESID 31 (I): HA 3.785 3.785 3.772 0.013 RESID 31 (I): CA 61.929 61.929 63.881 -1.952 RESID 31 (I): CB 35.977 35.977 36.819 -0.842 RESID 31 (I): H 7.162 7.162 7.557 -0.395 RESID 32 (N): N 118.028 118.028 118.450 -0.422 RESID 32 (N): HA 4.330 4.330 4.452 -0.122 RESID 32 (N): CA 58.195 58.195 55.875 2.320 RESID 32 (N): CB 40.145 40.145 37.599 2.546 RESID 32 (N): H 8.668 8.668 8.855 -0.187 RESID 33 (G): N 124.941 124.941 109.278 15.663 RESID 33 (G): H 8.656 8.656 7.929 0.727 RESID 34 (I): N 122.198 122.198 122.945 -0.747 RESID 34 (I): HA 4.284 4.284 3.800 0.484 RESID 34 (I): CA 65.540 65.540 64.429 1.111 RESID 34 (I): CB 39.186 39.186 38.178 1.008 RESID 34 (I): H 8.205 8.205 8.586 -0.381 RESID 35 (E): N 120.651 120.651 117.130 3.521 RESID 35 (E): HA 4.213 4.213 4.240 -0.027 RESID 35 (E): CA 60.592 60.592 58.437 2.155 RESID 35 (E): CB 29.752 29.752 29.791 -0.039 RESID 35 (E): H 8.592 8.592 8.289 0.303 RESID 36 (K): N 115.995 115.995 117.216 -1.221 RESID 36 (K): HA 4.502 4.502 4.054 0.448 RESID 36 (K): CA 56.284 56.284 58.574 -2.290 RESID 36 (K): CB 32.839 32.839 33.160 -0.321 RESID 36 (K): H 8.111 8.111 7.885 0.226 RESID 37 (N): N 114.563 114.563 110.283 4.280 RESID 37 (N): HA 4.748 4.748 4.693 0.055 RESID 37 (N): CA 55.688 55.688 53.465 2.223 RESID 37 (N): CB 37.804 37.804 39.753 -1.949 RESID 37 (N): H 8.223 8.223 8.288 -0.065 RESID 38 (K): N 115.051 115.051 121.960 -6.909 RESID 38 (K): HA 4.421 4.421 3.977 0.444 RESID 38 (K): CA 56.996 56.996 55.919 1.077 RESID 38 (K): CB 34.136 34.136 33.086 1.050 RESID 38 (K): H 8.734 8.734 8.166 0.568 RESID 39 (Y): N 116.976 116.976 120.003 -3.027 RESID 39 (Y): HA 4.609 4.609 4.320 0.289 RESID 39 (Y): CA 56.377 56.377 57.697 -1.320 RESID 39 (Y): H 7.089 7.089 7.555 -0.466 RESID 40 (N): N 123.607 123.607 120.141 3.466 RESID 40 (N): CB 39.376 39.376 38.880 0.496 RESID 40 (N): H 8.862 8.862 8.430 0.432 RESID 41 (P): HA 3.789 3.789 4.485 -0.696 RESID 41 (P): CA 63.470 63.470 62.400 1.070 RESID 41 (P): CB 32.461 32.461 32.588 -0.127 RESID 42 (S): N 125.650 125.650 114.876 10.774 RESID 42 (S): HA 4.556 4.556 4.219 0.337 RESID 42 (S): CA 58.198 58.198 58.544 -0.346 RESID 42 (S): H 8.056 8.056 8.206 -0.150 RESID 43 (L): N 120.689 120.689 124.745 -4.056 RESID 43 (L): HA 3.913 3.913 3.980 -0.067 RESID 43 (L): CA 59.245 59.245 58.015 1.230 RESID 43 (L): H 9.296 9.296 8.714 0.582 RESID 44 (Q): N 115.960 115.960 119.356 -3.396 RESID 44 (Q): HA 3.697 3.697 4.122 -0.425 RESID 44 (Q): CA 60.872 60.872 58.872 2.000 RESID 44 (Q): CB 29.150 29.150 28.571 0.579 RESID 44 (Q): H 8.915 8.915 8.462 0.453 RESID 45 (L): N 119.431 119.431 120.200 -0.769 RESID 45 (L): HA 3.892 3.892 4.088 -0.196 RESID 45 (L): CA 55.524 55.524 57.868 -2.344 RESID 45 (L): H 8.093 8.093 8.149 -0.056 RESID 46 (A): N 120.497 120.497 122.489 -1.992 RESID 46 (A): HA 4.034 4.034 4.139 -0.105 RESID 46 (A): CA 56.501 56.501 55.431 1.069 RESID 46 (A): CB 20.653 20.653 18.069 2.584 RESID 46 (A): H 8.512 8.512 8.385 0.127 RESID 47 (L): N 116.461 116.461 119.087 -2.626 RESID 47 (L): HA 4.214 4.214 3.865 0.349 RESID 47 (L): CA 58.401 58.401 58.215 0.186 RESID 47 (L): H 8.675 8.675 8.695 -0.020 RESID 48 (K): N 120.970 120.970 120.305 0.665 RESID 48 (K): HA 3.580 3.580 4.221 -0.641 RESID 48 (K): CA 60.727 60.727 60.157 0.570 RESID 48 (K): CB 33.168 33.168 32.561 0.607 RESID 48 (K): H 8.053 8.053 8.564 -0.511 RESID 49 (I): N 120.407 120.407 120.687 -0.280 RESID 49 (I): HA 3.598 3.598 3.792 -0.194 RESID 49 (I): CA 68.102 68.102 65.647 2.454 RESID 49 (I): H 8.783 8.783 8.681 0.102 RESID 50 (A): N 120.445 120.445 123.250 -2.805 RESID 50 (A): HA 4.070 4.070 4.156 -0.086 RESID 50 (A): CA 56.400 56.400 55.242 1.158 RESID 50 (A): CB 18.905 18.905 18.389 0.516 RESID 50 (A): H 8.182 8.182 8.707 -0.525 RESID 51 (Y): N 117.070 117.070 120.323 -3.253 RESID 51 (Y): HA 4.353 4.353 4.065 0.288 RESID 51 (Y): CA 62.353 62.353 61.991 0.362 RESID 51 (Y): H 8.170 8.170 8.771 -0.601 RESID 52 (Y): N 118.548 118.548 116.048 2.500 RESID 52 (Y): HA 4.304 4.304 4.169 0.135 RESID 52 (Y): CA 63.808 63.808 61.544 2.264 RESID 52 (Y): H 9.079 9.079 8.569 0.510 RESID 53 (L): N 115.427 115.427 117.713 -2.286 RESID 53 (L): HA 4.536 4.536 4.169 0.367 RESID 53 (L): CA 55.044 55.044 56.078 -1.034 RESID 53 (L): H 8.417 8.417 8.219 0.198 RESID 54 (N): N 122.105 122.105 116.298 5.807 RESID 54 (N): HA 4.449 4.449 4.396 0.053 RESID 54 (N): CA 54.691 54.691 54.465 0.226 RESID 54 (N): CB 38.631 38.631 36.800 1.831 RESID 54 (N): H 8.090 8.090 8.337 -0.247 RESID 55 (T): N 114.929 114.929 115.212 -0.283 RESID 55 (T): HA 4.933 4.933 4.627 0.306 RESID 55 (T): CA 60.962 60.962 60.862 0.100 RESID 55 (T): CB 75.743 75.743 71.737 4.006 RESID 55 (T): H 8.255 8.255 8.266 -0.011 RESID 56 (P): HA 4.596 4.596 4.571 0.025 RESID 56 (P): CA 63.604 63.604 62.590 1.014 RESID 56 (P): CB 32.919 32.919 32.442 0.477 RESID 57 (L): HA 4.070 4.070 4.190 -0.120 RESID 57 (L): CA 60.622 60.622 58.572 2.050 RESID 58 (E): N 123.143 123.143 118.857 4.286 RESID 58 (E): HA 4.874 4.874 4.556 0.318 RESID 58 (E): CA 59.499 59.499 59.985 -0.486 RESID 58 (E): H 9.365 9.365 8.755 0.610 RESID 59 (D): N 117.681 117.681 117.464 0.217 RESID 59 (D): HA 4.623 4.623 4.439 0.184 RESID 59 (D): CA 56.462 56.462 56.895 -0.433 RESID 59 (D): CB 40.891 40.891 40.712 0.179 RESID 59 (D): H 8.014 8.014 8.077 -0.063 RESID 60 (I): N 119.519 119.519 113.501 6.018 RESID 60 (I): H 8.209 8.209 7.515 0.694 RESID 61 (F): N 115.960 115.960 120.217 -4.257 RESID 61 (F): H 8.532 8.532 8.302 0.230 RESID 62 (Q): N 116.724 116.724 123.415 -6.691 RESID 62 (Q): H 8.752 8.752 8.911 -0.159 RESID 63 (W): N 125.611 125.611 122.620 2.991 RESID 63 (W): H 9.476 9.476 8.195 1.281 RESID 64 (Q): N 127.087 127.087 118.643 8.444 RESID 64 (Q): HA 4.179 4.179 4.802 -0.623 RESID 64 (Q): CA 52.402 52.402 52.385 0.017 RESID 64 (Q): CB 31.573 31.573 31.038 0.535 RESID 64 (Q): H 7.989 7.989 8.882 -0.893 RESID 65 (P): HA 4.682 4.682 4.431 0.251 RESID 65 (P): CA 62.514 62.514 64.138 -1.624 N HA C CA CB H RESID 3 (I): -19.142 0.002 ----- 2.031 1.517 -0.163 RESID 4 (N): -2.328 ----- ----- ----- ----- -0.027 RESID 5 (N): 2.271 0.991 ----- -1.071 3.782 1.278 RESID 6 (L): -1.502 -0.057 ----- 2.061 ----- 0.331 RESID 7 (K): 0.068 -0.010 ----- 2.261 2.109 1.211 RESID 8 (L): -2.982 0.097 ----- 0.886 2.095 0.171 RESID 9 (I): 1.545 0.122 ----- -0.625 0.163 0.742 RESID 10 (R): -0.776 -0.040 ----- 2.159 -0.841 0.336 RESID 11 (E): -3.742 -0.017 ----- 1.472 1.076 -0.331 RESID 12 (K): 1.292 0.188 ----- 1.110 0.493 0.123 RESID 13 (K): 0.378 0.006 ----- -0.098 -0.383 0.277 RESID 14 (K): -0.325 -0.083 ----- 1.223 -0.672 0.504 RESID 15 (I): -0.964 0.477 ----- 1.274 3.480 -1.039 RESID 16 (S): 3.968 -0.149 ----- 0.287 ----- 1.266 RESID 17 (Q): -1.905 -0.250 ----- 3.344 1.611 0.527 RESID 18 (S): -3.251 ----- ----- ----- ----- 0.365 RESID 19 (E): 2.277 0.046 ----- 0.563 1.671 -0.159 RESID 20 (L): -2.327 0.201 ----- -0.069 ----- 0.768 RESID 21 (A): -1.230 -0.173 ----- 1.273 -0.345 0.084 RESID 22 (A): -4.046 0.305 ----- 0.755 -0.020 -0.316 RESID 23 (L): 0.710 0.261 ----- 1.242 ----- -0.448 RESID 24 (L): -0.003 0.219 ----- -0.162 ----- -0.370 RESID 25 (E): 1.378 -0.007 ----- 0.863 0.271 0.179 RESID 26 (V): -2.081 0.474 ----- -0.217 ----- 0.437 RESID 27 (S): -2.247 0.153 ----- -1.935 -0.528 0.165 RESID 28 (R): -12.334 -0.178 ----- 0.399 -0.236 -0.746 RESID 29 (Q): 1.358 0.057 ----- 0.983 0.926 -0.028 RESID 30 (T): 3.790 0.370 ----- 2.350 -0.823 0.726 RESID 31 (I): -3.593 0.013 ----- -1.952 -0.842 -0.395 RESID 32 (N): -0.422 -0.122 ----- 2.320 2.546 -0.187 RESID 33 (G): 15.663 ----- ----- ----- ----- 0.727 RESID 34 (I): -0.747 0.484 ----- 1.111 1.008 -0.381 RESID 35 (E): 3.521 -0.027 ----- 2.155 -0.039 0.303 RESID 36 (K): -1.221 0.448 ----- -2.290 -0.321 0.226 RESID 37 (N): 4.280 0.055 ----- 2.223 -1.949 -0.065 RESID 38 (K): -6.909 0.444 ----- 1.077 1.050 0.568 RESID 39 (Y): -3.027 0.289 ----- -1.320 ----- -0.466 RESID 40 (N): 3.466 ----- ----- ----- 0.496 0.432 RESID 41 (P): ----- -0.696 ----- 1.070 -0.127 ----- RESID 42 (S): 10.774 0.337 ----- -0.346 ----- -0.150 RESID 43 (L): -4.056 -0.067 ----- 1.230 ----- 0.582 RESID 44 (Q): -3.396 -0.425 ----- 2.000 0.579 0.453 RESID 45 (L): -0.769 -0.196 ----- -2.344 ----- -0.056 RESID 46 (A): -1.992 -0.105 ----- 1.069 2.584 0.127 RESID 47 (L): -2.626 0.349 ----- 0.186 ----- -0.020 RESID 48 (K): 0.665 -0.641 ----- 0.570 0.607 -0.511 RESID 49 (I): -0.280 -0.194 ----- 2.454 ----- 0.102 RESID 50 (A): -2.805 -0.086 ----- 1.158 0.516 -0.525 RESID 51 (Y): -3.253 0.288 ----- 0.362 ----- -0.601 RESID 52 (Y): 2.500 0.135 ----- 2.264 ----- 0.510 RESID 53 (L): -2.286 0.367 ----- -1.034 ----- 0.198 RESID 54 (N): 5.807 0.053 ----- 0.226 1.831 -0.247 RESID 55 (T): -0.283 0.306 ----- 0.100 4.006 -0.011 RESID 56 (P): ----- 0.025 ----- 1.014 0.477 ----- RESID 57 (L): ----- -0.120 ----- 2.050 ----- ----- RESID 58 (E): 4.286 0.318 ----- -0.486 ----- 0.610 RESID 59 (D): 0.217 0.184 ----- -0.433 0.179 -0.063 RESID 60 (I): 6.018 ----- ----- ----- ----- 0.694 RESID 61 (F): -4.257 ----- ----- ----- ----- 0.230 RESID 62 (Q): -6.691 ----- ----- ----- ----- -0.159 RESID 63 (W): 2.991 ----- ----- ----- ----- 1.281 RESID 64 (Q): 8.444 -0.623 ----- 0.017 0.535 -0.893 RESID 65 (P): ----- 0.251 ----- -1.624 ----- ----- DATA CS_STAT_INFO N RMS: 4.888 ppm Count: 60 Average Difference: 0.318 +/- 4.918 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 55 Average Difference: -0.074 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 55 Average Difference: -0.640 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.509 ppm Count: 39 Average Difference: -0.733 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 60 Average Difference: -0.150 +/- 0.523 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.791 1.411 RESID 2 (I): CB 40.032 40.032 35.205 4.827 RESID 2 (I): H 9.148 9.148 8.415 0.733 RESID 3 (I): N 108.681 108.681 115.853 -7.172 RESID 3 (I): HA 4.430 4.430 3.648 0.782 RESID 3 (I): CA 60.911 60.911 63.539 -2.628 RESID 3 (I): CB 39.555 39.555 36.448 3.107 RESID 3 (I): H 9.416 9.416 8.008 1.408 RESID 4 (N): N 123.966 123.966 115.907 8.059 RESID 4 (N): H 9.081 9.081 8.973 0.108 RESID 5 (N): N 120.745 120.745 117.164 3.581 RESID 5 (N): HA 5.429 5.429 4.564 0.865 RESID 5 (N): CA 52.356 52.356 53.849 -1.493 RESID 5 (N): CB 40.713 40.713 37.722 2.991 RESID 5 (N): H 9.369 9.369 8.907 0.462 RESID 6 (L): N 120.594 120.594 122.817 -2.223 RESID 6 (L): HA 3.766 3.766 3.850 -0.084 RESID 6 (L): CA 60.599 60.599 58.375 2.224 RESID 6 (L): H 8.538 8.538 8.015 0.523 RESID 7 (K): N 118.177 118.177 117.594 0.583 RESID 7 (K): HA 3.908 3.908 4.052 -0.144 RESID 7 (K): CA 61.306 61.306 59.154 2.152 RESID 7 (K): CB 33.203 33.203 31.362 1.841 RESID 7 (K): H 8.940 8.940 7.431 1.509 RESID 8 (L): N 116.356 116.356 121.008 -4.652 RESID 8 (L): HA 4.172 4.172 4.127 0.045 RESID 8 (L): CA 58.290 58.290 57.204 1.086 RESID 8 (L): CB 42.928 42.928 40.713 2.215 RESID 8 (L): H 7.687 7.687 7.801 -0.114 RESID 9 (I): N 119.134 119.134 118.764 0.370 RESID 9 (I): HA 3.813 3.813 3.666 0.147 RESID 9 (I): CA 63.858 63.858 63.236 0.622 RESID 9 (I): CB 37.830 37.830 36.086 1.744 RESID 9 (I): H 8.225 8.225 8.335 -0.110 RESID 10 (R): N 120.162 120.162 121.344 -1.182 RESID 10 (R): HA 3.879 3.879 3.866 0.013 RESID 10 (R): CA 61.668 61.668 59.755 1.913 RESID 10 (R): CB 29.399 29.399 30.300 -0.901 RESID 10 (R): H 9.259 9.259 8.934 0.326 RESID 11 (E): N 115.878 115.878 118.802 -2.924 RESID 11 (E): HA 4.172 4.172 4.091 0.081 RESID 11 (E): CA 60.286 60.286 59.122 1.164 RESID 11 (E): CB 29.814 29.814 28.886 0.928 RESID 11 (E): H 8.703 8.703 8.805 -0.102 RESID 12 (K): N 122.935 122.935 122.098 0.837 RESID 12 (K): HA 4.206 4.206 3.972 0.234 RESID 12 (K): CA 60.275 60.275 59.469 0.806 RESID 12 (K): CB 32.898 32.898 32.614 0.284 RESID 12 (K): H 8.256 8.256 8.416 -0.160 RESID 13 (K): N 116.350 116.350 114.600 1.750 RESID 13 (K): HA 4.296 4.296 4.356 -0.060 RESID 13 (K): CA 55.931 55.931 55.561 0.370 RESID 13 (K): CB 32.449 32.449 32.529 -0.080 RESID 13 (K): H 7.813 7.813 7.696 0.117 RESID 14 (K): N 115.317 115.317 116.803 -1.486 RESID 14 (K): HA 3.963 3.963 3.998 -0.035 RESID 14 (K): CA 57.788 57.788 56.724 1.064 RESID 14 (K): CB 29.048 29.048 29.879 -0.831 RESID 14 (K): H 8.068 8.068 7.628 0.440 RESID 15 (I): N 118.373 118.373 119.466 -1.093 RESID 15 (I): HA 4.612 4.612 4.004 0.608 RESID 15 (I): CA 60.058 60.058 58.837 1.221 RESID 15 (I): CB 41.796 41.796 37.893 3.903 RESID 15 (I): H 7.573 7.573 8.477 -0.904 RESID 16 (S): N 125.057 125.057 122.289 2.768 RESID 16 (S): HA 4.566 4.566 4.550 0.016 RESID 16 (S): CA 57.781 57.781 58.508 -0.728 RESID 16 (S): H 9.457 9.457 9.293 0.164 RESID 17 (Q): N 120.197 120.197 124.749 -4.552 RESID 17 (Q): HA 3.778 3.778 3.983 -0.205 RESID 17 (Q): CA 62.662 62.662 60.035 2.627 RESID 17 (Q): CB 29.661 29.661 28.351 1.310 RESID 17 (Q): H 9.544 9.544 9.021 0.523 RESID 18 (S): N 112.998 112.998 115.304 -2.306 RESID 18 (S): H 8.985 8.985 8.631 0.354 RESID 19 (E): N 124.112 124.112 121.876 2.236 RESID 19 (E): HA 4.106 4.106 4.073 0.033 RESID 19 (E): CA 59.513 59.513 58.877 0.636 RESID 19 (E): CB 30.439 30.439 28.958 1.481 RESID 19 (E): H 8.349 8.349 8.400 -0.051 RESID 20 (L): N 119.955 119.955 121.865 -1.910 RESID 20 (L): HA 4.126 4.126 3.906 0.220 RESID 20 (L): CA 58.392 58.392 58.379 0.013 RESID 20 (L): H 8.321 8.321 7.917 0.404 RESID 21 (A): N 119.830 119.830 121.015 -1.185 RESID 21 (A): HA 3.709 3.709 3.901 -0.192 RESID 21 (A): CA 56.272 56.272 55.081 1.191 RESID 21 (A): CB 17.735 17.735 18.000 -0.265 RESID 21 (A): H 8.595 8.595 8.408 0.187 RESID 22 (A): N 117.258 117.258 121.359 -4.101 RESID 22 (A): HA 4.263 4.263 3.975 0.288 RESID 22 (A): CA 55.509 55.509 54.803 0.706 RESID 22 (A): CB 18.530 18.530 18.455 0.075 RESID 22 (A): H 7.818 7.818 7.725 0.093 RESID 23 (L): N 118.586 118.586 118.040 0.546 RESID 23 (L): HA 3.960 3.960 3.692 0.268 RESID 23 (L): CA 58.000 58.000 56.949 1.051 RESID 23 (L): H 7.537 7.537 7.762 -0.225 RESID 24 (L): N 114.488 114.488 115.121 -0.633 RESID 24 (L): HA 4.263 4.263 4.180 0.083 RESID 24 (L): CA 55.694 55.694 56.331 -0.637 RESID 24 (L): H 7.448 7.448 7.958 -0.510 RESID 25 (E): N 114.895 114.895 113.062 1.833 RESID 25 (E): HA 3.965 3.965 3.993 -0.028 RESID 25 (E): CA 58.048 58.048 57.101 0.947 RESID 25 (E): CB 27.893 27.893 27.605 0.288 RESID 25 (E): H 8.028 8.028 8.068 -0.040 RESID 26 (V): N 109.697 109.697 112.975 -3.278 RESID 26 (V): HA 4.873 4.873 4.577 0.296 RESID 26 (V): CA 59.181 59.181 59.538 -0.357 RESID 26 (V): H 7.990 7.990 7.808 0.182 RESID 27 (S): N 114.369 114.369 116.499 -2.130 RESID 27 (S): HA 4.643 4.643 4.610 0.033 RESID 27 (S): CA 57.345 57.345 57.139 0.206 RESID 27 (S): CB 63.110 63.110 64.611 -1.501 RESID 27 (S): H 8.633 8.633 8.472 0.161 RESID 28 (R): N 115.276 115.276 125.224 -9.948 RESID 28 (R): HA 3.728 3.728 3.918 -0.190 RESID 28 (R): CA 60.758 60.758 60.271 0.487 RESID 28 (R): CB 29.950 29.950 29.900 0.050 RESID 28 (R): H 8.236 8.236 9.044 -0.808 RESID 29 (Q): N 117.309 117.309 117.066 0.243 RESID 29 (Q): HA 4.153 4.153 4.298 -0.145 RESID 29 (Q): CA 60.013 60.013 59.043 0.970 RESID 29 (Q): CB 28.468 28.468 27.229 1.239 RESID 29 (Q): H 8.835 8.835 8.856 -0.021 RESID 30 (T): N 119.984 119.984 116.665 3.319 RESID 30 (T): HA 4.418 4.418 4.039 0.379 RESID 30 (T): CA 68.600 68.600 66.118 2.482 RESID 30 (T): CB 67.556 67.556 68.523 -0.967 RESID 30 (T): H 8.136 8.136 7.584 0.552 RESID 31 (I): N 118.828 118.828 122.755 -3.927 RESID 31 (I): HA 3.785 3.785 3.830 -0.045 RESID 31 (I): CA 61.929 61.929 63.439 -1.510 RESID 31 (I): CB 35.977 35.977 36.976 -0.999 RESID 31 (I): H 7.162 7.162 7.444 -0.282 RESID 32 (N): N 118.028 118.028 117.819 0.209 RESID 32 (N): HA 4.330 4.330 4.562 -0.232 RESID 32 (N): CA 58.195 58.195 55.414 2.781 RESID 32 (N): CB 40.145 40.145 37.433 2.712 RESID 32 (N): H 8.668 8.668 8.933 -0.265 RESID 33 (G): N 124.941 124.941 109.764 15.177 RESID 33 (G): H 8.656 8.656 8.054 0.602 RESID 34 (I): N 122.198 122.198 123.412 -1.214 RESID 34 (I): HA 4.284 4.284 3.612 0.672 RESID 34 (I): CA 65.540 65.540 65.224 0.316 RESID 34 (I): CB 39.186 39.186 38.079 1.107 RESID 34 (I): H 8.205 8.205 8.723 -0.518 RESID 35 (E): N 120.651 120.651 118.772 1.879 RESID 35 (E): HA 4.213 4.213 4.306 -0.093 RESID 35 (E): CA 60.592 60.592 58.985 1.607 RESID 35 (E): CB 29.752 29.752 29.201 0.551 RESID 35 (E): H 8.592 8.592 8.611 -0.019 RESID 36 (K): N 115.995 115.995 119.553 -3.558 RESID 36 (K): HA 4.502 4.502 4.086 0.416 RESID 36 (K): CA 56.284 56.284 57.681 -1.397 RESID 36 (K): CB 32.839 32.839 33.134 -0.295 RESID 36 (K): H 8.111 8.111 7.621 0.490 RESID 37 (N): N 114.563 114.563 114.173 0.390 RESID 37 (N): HA 4.748 4.748 4.604 0.144 RESID 37 (N): CA 55.688 55.688 53.079 2.609 RESID 37 (N): CB 37.804 37.804 38.381 -0.577 RESID 37 (N): H 8.223 8.223 8.430 -0.207 RESID 38 (K): N 115.051 115.051 121.705 -6.654 RESID 38 (K): HA 4.421 4.421 4.256 0.165 RESID 38 (K): CA 56.996 56.996 54.336 2.660 RESID 38 (K): CB 34.136 34.136 35.380 -1.244 RESID 38 (K): H 8.734 8.734 7.970 0.764 RESID 39 (Y): N 116.976 116.976 118.305 -1.329 RESID 39 (Y): HA 4.609 4.609 4.306 0.303 RESID 39 (Y): CA 56.377 56.377 57.106 -0.729 RESID 39 (Y): H 7.089 7.089 7.487 -0.398 RESID 40 (N): N 123.607 123.607 121.249 2.358 RESID 40 (N): CB 39.376 39.376 38.409 0.967 RESID 40 (N): H 8.862 8.862 8.589 0.273 RESID 41 (P): HA 3.789 3.789 4.492 -0.703 RESID 41 (P): CA 63.470 63.470 62.792 0.678 RESID 41 (P): CB 32.461 32.461 32.576 -0.115 RESID 42 (S): N 125.650 125.650 116.731 8.919 RESID 42 (S): HA 4.556 4.556 4.390 0.166 RESID 42 (S): CA 58.198 58.198 58.080 0.118 RESID 42 (S): H 8.056 8.056 8.239 -0.183 RESID 43 (L): N 120.689 120.689 123.304 -2.615 RESID 43 (L): HA 3.913 3.913 4.010 -0.097 RESID 43 (L): CA 59.245 59.245 58.538 0.707 RESID 43 (L): H 9.296 9.296 8.673 0.623 RESID 44 (Q): N 115.960 115.960 120.197 -4.237 RESID 44 (Q): HA 3.697 3.697 4.157 -0.460 RESID 44 (Q): CA 60.872 60.872 58.932 1.940 RESID 44 (Q): CB 29.150 29.150 28.445 0.705 RESID 44 (Q): H 8.915 8.915 8.547 0.368 RESID 45 (L): N 119.431 119.431 120.181 -0.750 RESID 45 (L): HA 3.892 3.892 4.161 -0.269 RESID 45 (L): CA 55.524 55.524 57.799 -2.275 RESID 45 (L): H 8.093 8.093 8.139 -0.046 RESID 46 (A): N 120.497 120.497 122.549 -2.052 RESID 46 (A): HA 4.034 4.034 4.166 -0.132 RESID 46 (A): CA 56.501 56.501 55.498 1.003 RESID 46 (A): CB 20.653 20.653 18.452 2.201 RESID 46 (A): H 8.512 8.512 8.511 0.001 RESID 47 (L): N 116.461 116.461 118.954 -2.493 RESID 47 (L): HA 4.214 4.214 3.915 0.299 RESID 47 (L): CA 58.401 58.401 58.298 0.103 RESID 47 (L): H 8.675 8.675 8.940 -0.265 RESID 48 (K): N 120.970 120.970 119.850 1.120 RESID 48 (K): HA 3.580 3.580 4.121 -0.541 RESID 48 (K): CA 60.727 60.727 60.111 0.616 RESID 48 (K): CB 33.168 33.168 32.459 0.709 RESID 48 (K): H 8.053 8.053 8.285 -0.232 RESID 49 (I): N 120.407 120.407 120.365 0.042 RESID 49 (I): HA 3.598 3.598 3.720 -0.122 RESID 49 (I): CA 68.102 68.102 65.528 2.575 RESID 49 (I): H 8.783 8.783 8.423 0.360 RESID 50 (A): N 120.445 120.445 123.145 -2.700 RESID 50 (A): HA 4.070 4.070 4.103 -0.033 RESID 50 (A): CA 56.400 56.400 54.998 1.402 RESID 50 (A): CB 18.905 18.905 18.369 0.536 RESID 50 (A): H 8.182 8.182 8.503 -0.321 RESID 51 (Y): N 117.070 117.070 118.752 -1.682 RESID 51 (Y): HA 4.353 4.353 4.004 0.349 RESID 51 (Y): CA 62.353 62.353 62.608 -0.255 RESID 51 (Y): H 8.170 8.170 8.647 -0.477 RESID 52 (Y): N 118.548 118.548 115.791 2.757 RESID 52 (Y): HA 4.304 4.304 4.336 -0.032 RESID 52 (Y): CA 63.808 63.808 61.064 2.744 RESID 52 (Y): H 9.079 9.079 7.957 1.122 RESID 53 (L): N 115.427 115.427 119.070 -3.643 RESID 53 (L): HA 4.536 4.536 4.148 0.388 RESID 53 (L): CA 55.044 55.044 56.300 -1.256 RESID 53 (L): H 8.417 8.417 8.673 -0.256 RESID 54 (N): N 122.105 122.105 112.299 9.806 RESID 54 (N): HA 4.449 4.449 4.370 0.079 RESID 54 (N): CA 54.691 54.691 54.154 0.537 RESID 54 (N): CB 38.631 38.631 37.074 1.557 RESID 54 (N): H 8.090 8.090 8.955 -0.865 RESID 55 (T): N 114.929 114.929 114.877 0.052 RESID 55 (T): HA 4.933 4.933 4.749 0.184 RESID 55 (T): CA 60.962 60.962 60.001 0.961 RESID 55 (T): CB 75.743 75.743 70.892 4.851 RESID 55 (T): H 8.255 8.255 7.426 0.829 RESID 56 (P): HA 4.596 4.596 4.470 0.126 RESID 56 (P): CA 63.604 63.604 62.578 1.026 RESID 56 (P): CB 32.919 32.919 32.487 0.432 RESID 57 (L): HA 4.070 4.070 3.976 0.094 RESID 57 (L): CA 60.622 60.622 58.676 1.946 RESID 58 (E): N 123.143 123.143 118.554 4.589 RESID 58 (E): HA 4.874 4.874 4.354 0.520 RESID 58 (E): CA 59.499 59.499 59.793 -0.294 RESID 58 (E): H 9.365 9.365 8.849 0.516 RESID 59 (D): N 117.681 117.681 118.412 -0.731 RESID 59 (D): HA 4.623 4.623 4.422 0.201 RESID 59 (D): CA 56.462 56.462 56.764 -0.302 RESID 59 (D): CB 40.891 40.891 40.459 0.432 RESID 59 (D): H 8.014 8.014 7.831 0.183 RESID 60 (I): N 119.519 119.519 111.023 8.496 RESID 60 (I): H 8.209 8.209 6.971 1.238 RESID 61 (F): N 115.960 115.960 119.044 -3.084 RESID 61 (F): H 8.532 8.532 8.234 0.298 RESID 62 (Q): N 116.724 116.724 123.685 -6.961 RESID 62 (Q): H 8.752 8.752 8.510 0.242 RESID 63 (W): N 125.611 125.611 122.030 3.581 RESID 63 (W): H 9.476 9.476 8.736 0.740 RESID 64 (Q): N 127.087 127.087 127.644 -0.557 RESID 64 (Q): HA 4.179 4.179 4.868 -0.689 RESID 64 (Q): CA 52.402 52.402 53.029 -0.627 RESID 64 (Q): CB 31.573 31.573 30.411 1.162 RESID 64 (Q): H 7.989 7.989 8.004 -0.015 RESID 65 (P): HA 4.682 4.682 4.485 0.197 RESID 65 (P): CA 62.514 62.514 63.579 -1.065 N HA C CA CB H RESID 3 (I): -7.172 0.782 ----- -2.628 3.107 1.408 RESID 4 (N): 8.059 ----- ----- ----- ----- 0.108 RESID 5 (N): 3.581 0.865 ----- -1.493 2.991 0.462 RESID 6 (L): -2.223 -0.084 ----- 2.224 ----- 0.523 RESID 7 (K): 0.583 -0.144 ----- 2.152 1.841 1.509 RESID 8 (L): -4.652 0.045 ----- 1.086 2.215 -0.114 RESID 9 (I): 0.370 0.147 ----- 0.622 1.744 -0.110 RESID 10 (R): -1.182 0.013 ----- 1.913 -0.901 0.326 RESID 11 (E): -2.924 0.081 ----- 1.164 0.928 -0.102 RESID 12 (K): 0.837 0.234 ----- 0.806 0.284 -0.160 RESID 13 (K): 1.750 -0.060 ----- 0.370 -0.080 0.117 RESID 14 (K): -1.486 -0.035 ----- 1.064 -0.831 0.440 RESID 15 (I): -1.093 0.608 ----- 1.221 3.903 -0.904 RESID 16 (S): 2.768 0.016 ----- -0.728 ----- 0.164 RESID 17 (Q): -4.552 -0.205 ----- 2.627 1.310 0.523 RESID 18 (S): -2.306 ----- ----- ----- ----- 0.354 RESID 19 (E): 2.236 0.033 ----- 0.636 1.481 -0.051 RESID 20 (L): -1.910 0.220 ----- 0.013 ----- 0.404 RESID 21 (A): -1.185 -0.192 ----- 1.191 -0.265 0.187 RESID 22 (A): -4.101 0.288 ----- 0.706 0.075 0.093 RESID 23 (L): 0.546 0.268 ----- 1.051 ----- -0.225 RESID 24 (L): -0.633 0.083 ----- -0.637 ----- -0.510 RESID 25 (E): 1.833 -0.028 ----- 0.947 0.288 -0.040 RESID 26 (V): -3.278 0.296 ----- -0.357 ----- 0.182 RESID 27 (S): -2.130 0.033 ----- 0.206 -1.501 0.161 RESID 28 (R): -9.948 -0.190 ----- 0.487 0.050 -0.808 RESID 29 (Q): 0.243 -0.145 ----- 0.970 1.239 -0.021 RESID 30 (T): 3.319 0.379 ----- 2.482 -0.967 0.552 RESID 31 (I): -3.927 -0.045 ----- -1.510 -0.999 -0.282 RESID 32 (N): 0.209 -0.232 ----- 2.781 2.712 -0.265 RESID 33 (G): 15.177 ----- ----- ----- ----- 0.602 RESID 34 (I): -1.214 0.672 ----- 0.316 1.107 -0.518 RESID 35 (E): 1.879 -0.093 ----- 1.607 0.551 -0.019 RESID 36 (K): -3.558 0.416 ----- -1.397 -0.295 0.490 RESID 37 (N): 0.390 0.144 ----- 2.609 -0.577 -0.207 RESID 38 (K): -6.654 0.165 ----- 2.660 -1.244 0.764 RESID 39 (Y): -1.329 0.303 ----- -0.729 ----- -0.398 RESID 40 (N): 2.358 ----- ----- ----- 0.967 0.273 RESID 41 (P): ----- -0.703 ----- 0.678 -0.115 ----- RESID 42 (S): 8.919 0.166 ----- 0.118 ----- -0.183 RESID 43 (L): -2.615 -0.097 ----- 0.707 ----- 0.623 RESID 44 (Q): -4.237 -0.460 ----- 1.940 0.705 0.368 RESID 45 (L): -0.750 -0.269 ----- -2.275 ----- -0.046 RESID 46 (A): -2.052 -0.132 ----- 1.003 2.201 0.001 RESID 47 (L): -2.493 0.299 ----- 0.103 ----- -0.265 RESID 48 (K): 1.120 -0.541 ----- 0.616 0.709 -0.232 RESID 49 (I): 0.042 -0.122 ----- 2.575 ----- 0.360 RESID 50 (A): -2.700 -0.033 ----- 1.402 0.536 -0.321 RESID 51 (Y): -1.682 0.349 ----- -0.255 ----- -0.477 RESID 52 (Y): 2.757 -0.032 ----- 2.744 ----- 1.122 RESID 53 (L): -3.643 0.388 ----- -1.256 ----- -0.256 RESID 54 (N): 9.806 0.079 ----- 0.537 1.557 -0.865 RESID 55 (T): 0.052 0.184 ----- 0.961 4.851 0.829 RESID 56 (P): ----- 0.126 ----- 1.026 0.432 ----- RESID 57 (L): ----- 0.094 ----- 1.946 ----- ----- RESID 58 (E): 4.589 0.520 ----- -0.294 ----- 0.516 RESID 59 (D): -0.731 0.201 ----- -0.302 0.432 0.183 RESID 60 (I): 8.496 ----- ----- ----- ----- 1.238 RESID 61 (F): -3.084 ----- ----- ----- ----- 0.298 RESID 62 (Q): -6.961 ----- ----- ----- ----- 0.242 RESID 63 (W): 3.581 ----- ----- ----- ----- 0.740 RESID 64 (Q): -0.557 -0.689 ----- -0.627 1.162 -0.015 RESID 65 (P): ----- 0.197 ----- -1.065 ----- ----- DATA CS_STAT_INFO N RMS: 4.261 ppm Count: 60 Average Difference: 0.201 +/- 4.292 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 55 Average Difference: -0.076 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 55 Average Difference: -0.631 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 39 Average Difference: -0.934 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 60 Average Difference: -0.158 +/- 0.508 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.507 1.695 RESID 2 (I): CB 40.032 40.032 39.057 0.975 RESID 2 (I): H 9.148 9.148 7.907 1.242 RESID 3 (I): N 108.681 108.681 127.867 -19.186 RESID 3 (I): HA 4.430 4.430 4.218 0.212 RESID 3 (I): CA 60.911 60.911 59.546 1.365 RESID 3 (I): CB 39.555 39.555 36.530 3.025 RESID 3 (I): H 9.416 9.416 8.129 1.287 RESID 4 (N): N 123.966 123.966 124.716 -0.750 RESID 4 (N): H 9.081 9.081 8.836 0.245 RESID 5 (N): N 120.745 120.745 118.023 2.722 RESID 5 (N): HA 5.429 5.429 4.457 0.972 RESID 5 (N): CA 52.356 52.356 53.124 -0.768 RESID 5 (N): CB 40.713 40.713 36.814 3.899 RESID 5 (N): H 9.369 9.369 8.280 1.089 RESID 6 (L): N 120.594 120.594 122.312 -1.718 RESID 6 (L): HA 3.766 3.766 3.795 -0.029 RESID 6 (L): CA 60.599 60.599 57.990 2.609 RESID 6 (L): H 8.538 8.538 8.317 0.221 RESID 7 (K): N 118.177 118.177 118.674 -0.497 RESID 7 (K): HA 3.908 3.908 3.970 -0.062 RESID 7 (K): CA 61.306 61.306 59.282 2.024 RESID 7 (K): CB 33.203 33.203 30.894 2.309 RESID 7 (K): H 8.940 8.940 7.479 1.461 RESID 8 (L): N 116.356 116.356 119.040 -2.684 RESID 8 (L): HA 4.172 4.172 4.102 0.070 RESID 8 (L): CA 58.290 58.290 57.324 0.966 RESID 8 (L): CB 42.928 42.928 40.649 2.279 RESID 8 (L): H 7.687 7.687 7.735 -0.048 RESID 9 (I): N 119.134 119.134 118.527 0.607 RESID 9 (I): HA 3.813 3.813 3.671 0.142 RESID 9 (I): CA 63.858 63.858 65.306 -1.448 RESID 9 (I): CB 37.830 37.830 37.584 0.246 RESID 9 (I): H 8.225 8.225 7.583 0.642 RESID 10 (R): N 120.162 120.162 120.600 -0.438 RESID 10 (R): HA 3.879 3.879 3.926 -0.047 RESID 10 (R): CA 61.668 61.668 59.704 1.964 RESID 10 (R): CB 29.399 29.399 29.898 -0.499 RESID 10 (R): H 9.259 9.259 8.837 0.422 RESID 11 (E): N 115.878 115.878 118.795 -2.917 RESID 11 (E): HA 4.172 4.172 4.007 0.165 RESID 11 (E): CA 60.286 60.286 59.068 1.218 RESID 11 (E): CB 29.814 29.814 29.238 0.576 RESID 11 (E): H 8.703 8.703 8.868 -0.165 RESID 12 (K): N 122.935 122.935 120.345 2.590 RESID 12 (K): HA 4.206 4.206 3.999 0.207 RESID 12 (K): CA 60.275 60.275 59.107 1.168 RESID 12 (K): CB 32.898 32.898 32.640 0.258 RESID 12 (K): H 8.256 8.256 8.345 -0.089 RESID 13 (K): N 116.350 116.350 114.996 1.354 RESID 13 (K): HA 4.296 4.296 4.411 -0.115 RESID 13 (K): CA 55.931 55.931 55.522 0.409 RESID 13 (K): CB 32.449 32.449 32.456 -0.007 RESID 13 (K): H 7.813 7.813 7.768 0.045 RESID 14 (K): N 115.317 115.317 116.085 -0.768 RESID 14 (K): HA 3.963 3.963 3.902 0.061 RESID 14 (K): CA 57.788 57.788 56.813 0.975 RESID 14 (K): CB 29.048 29.048 29.721 -0.673 RESID 14 (K): H 8.068 8.068 7.728 0.340 RESID 15 (I): N 118.373 118.373 121.286 -2.913 RESID 15 (I): HA 4.612 4.612 4.250 0.362 RESID 15 (I): CA 60.058 60.058 59.568 0.490 RESID 15 (I): CB 41.796 41.796 38.303 3.493 RESID 15 (I): H 7.573 7.573 8.472 -0.899 RESID 16 (S): N 125.057 125.057 124.476 0.581 RESID 16 (S): HA 4.566 4.566 4.469 0.097 RESID 16 (S): CA 57.781 57.781 59.071 -1.290 RESID 16 (S): H 9.457 9.457 9.057 0.400 RESID 17 (Q): N 120.197 120.197 124.090 -3.893 RESID 17 (Q): HA 3.778 3.778 3.968 -0.190 RESID 17 (Q): CA 62.662 62.662 59.839 2.823 RESID 17 (Q): CB 29.661 29.661 28.421 1.240 RESID 17 (Q): H 9.544 9.544 9.001 0.543 RESID 18 (S): N 112.998 112.998 114.447 -1.449 RESID 18 (S): H 8.985 8.985 8.524 0.461 RESID 19 (E): N 124.112 124.112 122.079 2.033 RESID 19 (E): HA 4.106 4.106 4.080 0.026 RESID 19 (E): CA 59.513 59.513 59.026 0.487 RESID 19 (E): CB 30.439 30.439 28.998 1.441 RESID 19 (E): H 8.349 8.349 8.365 -0.016 RESID 20 (L): N 119.955 119.955 117.799 2.156 RESID 20 (L): HA 4.126 4.126 4.091 0.035 RESID 20 (L): CA 58.392 58.392 57.323 1.069 RESID 20 (L): H 8.321 8.321 7.483 0.838 RESID 21 (A): N 119.830 119.830 122.857 -3.027 RESID 21 (A): HA 3.709 3.709 3.875 -0.166 RESID 21 (A): CA 56.272 56.272 55.079 1.193 RESID 21 (A): CB 17.735 17.735 17.902 -0.167 RESID 21 (A): H 8.595 8.595 7.673 0.922 RESID 22 (A): N 117.258 117.258 121.101 -3.843 RESID 22 (A): HA 4.263 4.263 3.968 0.295 RESID 22 (A): CA 55.509 55.509 54.802 0.707 RESID 22 (A): CB 18.530 18.530 18.471 0.059 RESID 22 (A): H 7.818 7.818 7.570 0.248 RESID 23 (L): N 118.586 118.586 117.782 0.804 RESID 23 (L): HA 3.960 3.960 3.680 0.280 RESID 23 (L): CA 58.000 58.000 56.947 1.053 RESID 23 (L): H 7.537 7.537 7.727 -0.190 RESID 24 (L): N 114.488 114.488 115.372 -0.884 RESID 24 (L): HA 4.263 4.263 4.204 0.059 RESID 24 (L): CA 55.694 55.694 56.237 -0.543 RESID 24 (L): H 7.448 7.448 8.095 -0.647 RESID 25 (E): N 114.895 114.895 112.841 2.054 RESID 25 (E): HA 3.965 3.965 3.998 -0.033 RESID 25 (E): CA 58.048 58.048 57.152 0.896 RESID 25 (E): CB 27.893 27.893 27.678 0.215 RESID 25 (E): H 8.028 8.028 7.744 0.284 RESID 26 (V): N 109.697 109.697 112.461 -2.764 RESID 26 (V): HA 4.873 4.873 4.536 0.337 RESID 26 (V): CA 59.181 59.181 59.502 -0.321 RESID 26 (V): H 7.990 7.990 7.579 0.411 RESID 27 (S): N 114.369 114.369 117.371 -3.002 RESID 27 (S): HA 4.643 4.643 4.589 0.054 RESID 27 (S): CA 57.345 57.345 57.671 -0.326 RESID 27 (S): CB 63.110 63.110 64.070 -0.960 RESID 27 (S): H 8.633 8.633 8.500 0.133 RESID 28 (R): N 115.276 115.276 126.534 -11.258 RESID 28 (R): HA 3.728 3.728 3.905 -0.177 RESID 28 (R): CA 60.758 60.758 60.348 0.410 RESID 28 (R): CB 29.950 29.950 29.976 -0.026 RESID 28 (R): H 8.236 8.236 8.996 -0.760 RESID 29 (Q): N 117.309 117.309 115.997 1.312 RESID 29 (Q): HA 4.153 4.153 3.998 0.155 RESID 29 (Q): CA 60.013 60.013 58.848 1.165 RESID 29 (Q): CB 28.468 28.468 27.727 0.742 RESID 29 (Q): H 8.835 8.835 8.834 0.001 RESID 30 (T): N 119.984 119.984 116.843 3.141 RESID 30 (T): HA 4.418 4.418 4.010 0.408 RESID 30 (T): CA 68.600 68.600 65.482 3.118 RESID 30 (T): CB 67.556 67.556 68.493 -0.937 RESID 30 (T): H 8.136 8.136 7.554 0.582 RESID 31 (I): N 118.828 118.828 122.619 -3.791 RESID 31 (I): HA 3.785 3.785 3.765 0.020 RESID 31 (I): CA 61.929 61.929 63.801 -1.872 RESID 31 (I): CB 35.977 35.977 36.742 -0.765 RESID 31 (I): H 7.162 7.162 7.750 -0.588 RESID 32 (N): N 118.028 118.028 118.135 -0.107 RESID 32 (N): HA 4.330 4.330 4.596 -0.266 RESID 32 (N): CA 58.195 58.195 55.900 2.295 RESID 32 (N): CB 40.145 40.145 37.802 2.343 RESID 32 (N): H 8.668 8.668 8.955 -0.287 RESID 33 (G): N 124.941 124.941 109.388 15.553 RESID 33 (G): H 8.656 8.656 8.012 0.644 RESID 34 (I): N 122.198 122.198 122.182 0.016 RESID 34 (I): HA 4.284 4.284 3.808 0.476 RESID 34 (I): CA 65.540 65.540 64.286 1.254 RESID 34 (I): CB 39.186 39.186 38.126 1.060 RESID 34 (I): H 8.205 8.205 8.465 -0.260 RESID 35 (E): N 120.651 120.651 116.858 3.793 RESID 35 (E): HA 4.213 4.213 4.216 -0.003 RESID 35 (E): CA 60.592 60.592 58.745 1.847 RESID 35 (E): CB 29.752 29.752 29.629 0.123 RESID 35 (E): H 8.592 8.592 7.887 0.705 RESID 36 (K): N 115.995 115.995 119.756 -3.761 RESID 36 (K): HA 4.502 4.502 4.094 0.408 RESID 36 (K): CA 56.284 56.284 59.085 -2.801 RESID 36 (K): CB 32.839 32.839 32.950 -0.111 RESID 36 (K): H 8.111 8.111 8.067 0.044 RESID 37 (N): N 114.563 114.563 110.756 3.807 RESID 37 (N): HA 4.748 4.748 4.688 0.060 RESID 37 (N): CA 55.688 55.688 53.457 2.231 RESID 37 (N): CB 37.804 37.804 39.947 -2.143 RESID 37 (N): H 8.223 8.223 8.480 -0.257 RESID 38 (K): N 115.051 115.051 121.926 -6.875 RESID 38 (K): HA 4.421 4.421 3.881 0.540 RESID 38 (K): CA 56.996 56.996 56.411 0.585 RESID 38 (K): CB 34.136 34.136 32.962 1.174 RESID 38 (K): H 8.734 8.734 8.153 0.581 RESID 39 (Y): N 116.976 116.976 120.059 -3.083 RESID 39 (Y): HA 4.609 4.609 4.290 0.320 RESID 39 (Y): CA 56.377 56.377 57.898 -1.521 RESID 39 (Y): H 7.089 7.089 7.684 -0.595 RESID 40 (N): N 123.607 123.607 120.018 3.589 RESID 40 (N): CB 39.376 39.376 38.698 0.678 RESID 40 (N): H 8.862 8.862 8.451 0.411 RESID 41 (P): HA 3.789 3.789 4.530 -0.741 RESID 41 (P): CA 63.470 63.470 62.514 0.956 RESID 41 (P): CB 32.461 32.461 32.380 0.080 RESID 42 (S): N 125.650 125.650 114.359 11.291 RESID 42 (S): HA 4.556 4.556 4.389 0.167 RESID 42 (S): CA 58.198 58.198 57.759 0.439 RESID 42 (S): H 8.056 8.056 8.161 -0.105 RESID 43 (L): N 120.689 120.689 122.634 -1.945 RESID 43 (L): HA 3.913 3.913 3.921 -0.008 RESID 43 (L): CA 59.245 59.245 58.552 0.693 RESID 43 (L): H 9.296 9.296 8.671 0.625 RESID 44 (Q): N 115.960 115.960 118.739 -2.779 RESID 44 (Q): HA 3.697 3.697 4.099 -0.402 RESID 44 (Q): CA 60.872 60.872 59.069 1.802 RESID 44 (Q): CB 29.150 29.150 28.404 0.747 RESID 44 (Q): H 8.915 8.915 8.564 0.351 RESID 45 (L): N 119.431 119.431 121.129 -1.698 RESID 45 (L): HA 3.892 3.892 4.117 -0.225 RESID 45 (L): CA 55.524 55.524 57.642 -2.118 RESID 45 (L): H 8.093 8.093 7.572 0.521 RESID 46 (A): N 120.497 120.497 122.340 -1.843 RESID 46 (A): HA 4.034 4.034 3.975 0.059 RESID 46 (A): CA 56.501 56.501 55.313 1.188 RESID 46 (A): CB 20.653 20.653 18.082 2.571 RESID 46 (A): H 8.512 8.512 8.521 -0.009 RESID 47 (L): N 116.461 116.461 118.996 -2.535 RESID 47 (L): HA 4.214 4.214 3.806 0.408 RESID 47 (L): CA 58.401 58.401 58.203 0.198 RESID 47 (L): H 8.675 8.675 8.707 -0.032 RESID 48 (K): N 120.970 120.970 119.646 1.324 RESID 48 (K): HA 3.580 3.580 4.030 -0.450 RESID 48 (K): CA 60.727 60.727 60.044 0.683 RESID 48 (K): CB 33.168 33.168 32.480 0.688 RESID 48 (K): H 8.053 8.053 8.402 -0.349 RESID 49 (I): N 120.407 120.407 120.362 0.045 RESID 49 (I): HA 3.598 3.598 3.780 -0.182 RESID 49 (I): CA 68.102 68.102 65.069 3.033 RESID 49 (I): H 8.783 8.783 8.430 0.353 RESID 50 (A): N 120.445 120.445 123.632 -3.187 RESID 50 (A): HA 4.070 4.070 4.088 -0.018 RESID 50 (A): CA 56.400 56.400 55.027 1.373 RESID 50 (A): CB 18.905 18.905 18.258 0.647 RESID 50 (A): H 8.182 8.182 8.649 -0.467 RESID 51 (Y): N 117.070 117.070 117.794 -0.724 RESID 51 (Y): HA 4.353 4.353 4.070 0.283 RESID 51 (Y): CA 62.353 62.353 62.096 0.258 RESID 51 (Y): H 8.170 8.170 8.305 -0.135 RESID 52 (Y): N 118.548 118.548 116.341 2.207 RESID 52 (Y): HA 4.304 4.304 4.374 -0.070 RESID 52 (Y): CA 63.808 63.808 60.789 3.019 RESID 52 (Y): H 9.079 9.079 7.774 1.305 RESID 53 (L): N 115.427 115.427 118.262 -2.835 RESID 53 (L): HA 4.536 4.536 4.174 0.362 RESID 53 (L): CA 55.044 55.044 56.368 -1.324 RESID 53 (L): H 8.417 8.417 8.688 -0.271 RESID 54 (N): N 122.105 122.105 114.729 7.376 RESID 54 (N): HA 4.449 4.449 4.424 0.025 RESID 54 (N): CA 54.691 54.691 54.647 0.044 RESID 54 (N): CB 38.631 38.631 36.640 1.991 RESID 54 (N): H 8.090 8.090 8.454 -0.364 RESID 55 (T): N 114.929 114.929 114.502 0.427 RESID 55 (T): HA 4.933 4.933 4.781 0.152 RESID 55 (T): CA 60.962 60.962 60.516 0.446 RESID 55 (T): CB 75.743 75.743 71.762 3.981 RESID 55 (T): H 8.255 8.255 7.982 0.273 RESID 56 (P): HA 4.596 4.596 4.444 0.152 RESID 56 (P): CA 63.604 63.604 62.679 0.925 RESID 56 (P): CB 32.919 32.919 32.422 0.497 RESID 57 (L): HA 4.070 4.070 3.978 0.092 RESID 57 (L): CA 60.622 60.622 58.414 2.208 RESID 58 (E): N 123.143 123.143 119.178 3.965 RESID 58 (E): HA 4.874 4.874 3.842 1.032 RESID 58 (E): CA 59.499 59.499 59.231 0.268 RESID 58 (E): H 9.365 9.365 8.785 0.580 RESID 59 (D): N 117.681 117.681 117.292 0.389 RESID 59 (D): HA 4.623 4.623 4.431 0.192 RESID 59 (D): CA 56.462 56.462 56.438 0.024 RESID 59 (D): CB 40.891 40.891 40.971 -0.080 RESID 59 (D): H 8.014 8.014 7.752 0.262 RESID 60 (I): N 119.519 119.519 112.998 6.521 RESID 60 (I): H 8.209 8.209 7.274 0.935 RESID 61 (F): N 115.960 115.960 120.559 -4.599 RESID 61 (F): H 8.532 8.532 8.287 0.245 RESID 62 (Q): N 116.724 116.724 121.812 -5.088 RESID 62 (Q): H 8.752 8.752 8.238 0.514 RESID 63 (W): N 125.611 125.611 120.805 4.806 RESID 63 (W): H 9.476 9.476 8.685 0.791 RESID 64 (Q): N 127.087 127.087 122.258 4.829 RESID 64 (Q): HA 4.179 4.179 4.825 -0.646 RESID 64 (Q): CA 52.402 52.402 52.789 -0.388 RESID 64 (Q): CB 31.573 31.573 30.904 0.669 RESID 64 (Q): H 7.989 7.989 8.454 -0.465 RESID 65 (P): HA 4.682 4.682 4.337 0.345 RESID 65 (P): CA 62.514 62.514 64.426 -1.912 N HA C CA CB H RESID 3 (I): -19.186 0.212 ----- 1.365 3.025 1.287 RESID 4 (N): -0.750 ----- ----- ----- ----- 0.245 RESID 5 (N): 2.722 0.972 ----- -0.768 3.899 1.089 RESID 6 (L): -1.718 -0.029 ----- 2.609 ----- 0.221 RESID 7 (K): -0.497 -0.062 ----- 2.024 2.309 1.461 RESID 8 (L): -2.684 0.070 ----- 0.966 2.279 -0.048 RESID 9 (I): 0.607 0.142 ----- -1.448 0.246 0.642 RESID 10 (R): -0.438 -0.047 ----- 1.964 -0.499 0.422 RESID 11 (E): -2.917 0.165 ----- 1.218 0.576 -0.165 RESID 12 (K): 2.590 0.207 ----- 1.168 0.258 -0.089 RESID 13 (K): 1.354 -0.115 ----- 0.409 -0.007 0.045 RESID 14 (K): -0.768 0.061 ----- 0.975 -0.673 0.340 RESID 15 (I): -2.913 0.362 ----- 0.490 3.493 -0.899 RESID 16 (S): 0.581 0.097 ----- -1.290 ----- 0.400 RESID 17 (Q): -3.893 -0.190 ----- 2.823 1.240 0.543 RESID 18 (S): -1.449 ----- ----- ----- ----- 0.461 RESID 19 (E): 2.033 0.026 ----- 0.487 1.441 -0.016 RESID 20 (L): 2.156 0.035 ----- 1.069 ----- 0.838 RESID 21 (A): -3.027 -0.166 ----- 1.193 -0.167 0.922 RESID 22 (A): -3.843 0.295 ----- 0.707 0.059 0.248 RESID 23 (L): 0.804 0.280 ----- 1.053 ----- -0.190 RESID 24 (L): -0.884 0.059 ----- -0.543 ----- -0.647 RESID 25 (E): 2.054 -0.033 ----- 0.896 0.215 0.284 RESID 26 (V): -2.764 0.337 ----- -0.321 ----- 0.411 RESID 27 (S): -3.002 0.054 ----- -0.326 -0.960 0.133 RESID 28 (R): -11.258 -0.177 ----- 0.410 -0.026 -0.760 RESID 29 (Q): 1.312 0.155 ----- 1.165 0.742 0.001 RESID 30 (T): 3.141 0.408 ----- 3.118 -0.937 0.582 RESID 31 (I): -3.791 0.020 ----- -1.872 -0.765 -0.588 RESID 32 (N): -0.107 -0.266 ----- 2.295 2.343 -0.287 RESID 33 (G): 15.553 ----- ----- ----- ----- 0.644 RESID 34 (I): 0.016 0.476 ----- 1.254 1.060 -0.260 RESID 35 (E): 3.793 -0.003 ----- 1.847 0.123 0.705 RESID 36 (K): -3.761 0.408 ----- -2.801 -0.111 0.044 RESID 37 (N): 3.807 0.060 ----- 2.231 -2.143 -0.257 RESID 38 (K): -6.875 0.540 ----- 0.585 1.174 0.581 RESID 39 (Y): -3.083 0.320 ----- -1.521 ----- -0.595 RESID 40 (N): 3.589 ----- ----- ----- 0.678 0.411 RESID 41 (P): ----- -0.741 ----- 0.956 0.080 ----- RESID 42 (S): 11.291 0.167 ----- 0.439 ----- -0.105 RESID 43 (L): -1.945 -0.008 ----- 0.693 ----- 0.625 RESID 44 (Q): -2.779 -0.402 ----- 1.802 0.747 0.351 RESID 45 (L): -1.698 -0.225 ----- -2.118 ----- 0.521 RESID 46 (A): -1.843 0.059 ----- 1.188 2.571 -0.009 RESID 47 (L): -2.535 0.408 ----- 0.198 ----- -0.032 RESID 48 (K): 1.324 -0.450 ----- 0.683 0.688 -0.349 RESID 49 (I): 0.045 -0.182 ----- 3.033 ----- 0.353 RESID 50 (A): -3.187 -0.018 ----- 1.373 0.647 -0.467 RESID 51 (Y): -0.724 0.283 ----- 0.258 ----- -0.135 RESID 52 (Y): 2.207 -0.070 ----- 3.019 ----- 1.305 RESID 53 (L): -2.835 0.362 ----- -1.324 ----- -0.271 RESID 54 (N): 7.376 0.025 ----- 0.044 1.991 -0.364 RESID 55 (T): 0.427 0.152 ----- 0.446 3.981 0.273 RESID 56 (P): ----- 0.152 ----- 0.925 0.497 ----- RESID 57 (L): ----- 0.092 ----- 2.208 ----- ----- RESID 58 (E): 3.965 1.032 ----- 0.268 ----- 0.580 RESID 59 (D): 0.389 0.192 ----- 0.024 -0.080 0.262 RESID 60 (I): 6.521 ----- ----- ----- ----- 0.935 RESID 61 (F): -4.599 ----- ----- ----- ----- 0.245 RESID 62 (Q): -5.088 ----- ----- ----- ----- 0.514 RESID 63 (W): 4.806 ----- ----- ----- ----- 0.791 RESID 64 (Q): 4.829 -0.646 ----- -0.388 0.669 -0.465 RESID 65 (P): ----- 0.345 ----- -1.912 ----- ----- DATA CS_STAT_INFO N RMS: 4.795 ppm Count: 60 Average Difference: 0.264 +/- 4.828 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 55 Average Difference: -0.095 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 55 Average Difference: -0.641 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 39 Average Difference: -0.811 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 60 Average Difference: -0.233 +/- 0.535 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 118.139 5.063 RESID 2 (I): CB 40.032 40.032 38.891 1.141 RESID 2 (I): H 9.148 9.148 8.186 0.962 RESID 3 (I): N 108.681 108.681 117.739 -9.058 RESID 3 (I): HA 4.430 4.430 3.665 0.765 RESID 3 (I): CA 60.911 60.911 63.907 -2.996 RESID 3 (I): CB 39.555 39.555 35.670 3.885 RESID 3 (I): H 9.416 9.416 8.213 1.203 RESID 4 (N): N 123.966 123.966 115.264 8.702 RESID 4 (N): H 9.081 9.081 8.932 0.149 RESID 5 (N): N 120.745 120.745 115.579 5.166 RESID 5 (N): HA 5.429 5.429 4.470 0.959 RESID 5 (N): CA 52.356 52.356 53.146 -0.790 RESID 5 (N): CB 40.713 40.713 36.681 4.032 RESID 5 (N): H 9.369 9.369 8.518 0.851 RESID 6 (L): N 120.594 120.594 122.597 -2.003 RESID 6 (L): HA 3.766 3.766 3.837 -0.071 RESID 6 (L): CA 60.599 60.599 58.044 2.555 RESID 6 (L): H 8.538 8.538 7.944 0.594 RESID 7 (K): N 118.177 118.177 118.190 -0.013 RESID 7 (K): HA 3.908 3.908 3.899 0.009 RESID 7 (K): CA 61.306 61.306 59.242 2.064 RESID 7 (K): CB 33.203 33.203 31.023 2.180 RESID 7 (K): H 8.940 8.940 7.523 1.417 RESID 8 (L): N 116.356 116.356 119.684 -3.328 RESID 8 (L): HA 4.172 4.172 4.314 -0.142 RESID 8 (L): CA 58.290 58.290 56.919 1.371 RESID 8 (L): CB 42.928 42.928 40.792 2.136 RESID 8 (L): H 7.687 7.687 7.695 -0.008 RESID 9 (I): N 119.134 119.134 118.526 0.608 RESID 9 (I): HA 3.813 3.813 3.554 0.259 RESID 9 (I): CA 63.858 63.858 65.506 -1.648 RESID 9 (I): CB 37.830 37.830 37.533 0.297 RESID 9 (I): H 8.225 8.225 7.264 0.961 RESID 10 (R): N 120.162 120.162 121.025 -0.863 RESID 10 (R): HA 3.879 3.879 3.858 0.021 RESID 10 (R): CA 61.668 61.668 59.575 2.093 RESID 10 (R): CB 29.399 29.399 30.015 -0.616 RESID 10 (R): H 9.259 9.259 8.602 0.657 RESID 11 (E): N 115.878 115.878 118.393 -2.515 RESID 11 (E): HA 4.172 4.172 4.099 0.073 RESID 11 (E): CA 60.286 60.286 58.437 1.849 RESID 11 (E): CB 29.814 29.814 29.115 0.699 RESID 11 (E): H 8.703 8.703 8.834 -0.131 RESID 12 (K): N 122.935 122.935 121.825 1.110 RESID 12 (K): HA 4.206 4.206 4.060 0.146 RESID 12 (K): CA 60.275 60.275 58.935 1.340 RESID 12 (K): CB 32.898 32.898 32.512 0.386 RESID 12 (K): H 8.256 8.256 8.109 0.147 RESID 13 (K): N 116.350 116.350 115.614 0.736 RESID 13 (K): HA 4.296 4.296 4.255 0.041 RESID 13 (K): CA 55.931 55.931 56.546 -0.615 RESID 13 (K): CB 32.449 32.449 32.855 -0.406 RESID 13 (K): H 7.813 7.813 7.704 0.109 RESID 14 (K): N 115.317 115.317 114.161 1.156 RESID 14 (K): HA 3.963 3.963 4.028 -0.065 RESID 14 (K): CA 57.788 57.788 56.633 1.155 RESID 14 (K): CB 29.048 29.048 29.442 -0.394 RESID 14 (K): H 8.068 8.068 7.507 0.561 RESID 15 (I): N 118.373 118.373 120.050 -1.677 RESID 15 (I): HA 4.612 4.612 4.220 0.392 RESID 15 (I): CA 60.058 60.058 59.489 0.569 RESID 15 (I): CB 41.796 41.796 37.720 4.076 RESID 15 (I): H 7.573 7.573 8.545 -0.972 RESID 16 (S): N 125.057 125.057 122.914 2.143 RESID 16 (S): HA 4.566 4.566 4.675 -0.109 RESID 16 (S): CA 57.781 57.781 58.126 -0.345 RESID 16 (S): H 9.457 9.457 9.909 -0.452 RESID 17 (Q): N 120.197 120.197 124.942 -4.745 RESID 17 (Q): HA 3.778 3.778 3.963 -0.185 RESID 17 (Q): CA 62.662 62.662 60.044 2.618 RESID 17 (Q): CB 29.661 29.661 28.270 1.391 RESID 17 (Q): H 9.544 9.544 9.063 0.480 RESID 18 (S): N 112.998 112.998 115.925 -2.927 RESID 18 (S): H 8.985 8.985 8.591 0.394 RESID 19 (E): N 124.112 124.112 122.293 1.819 RESID 19 (E): HA 4.106 4.106 4.004 0.102 RESID 19 (E): CA 59.513 59.513 58.955 0.559 RESID 19 (E): CB 30.439 30.439 29.320 1.119 RESID 19 (E): H 8.349 8.349 8.346 0.003 RESID 20 (L): N 119.955 119.955 121.848 -1.893 RESID 20 (L): HA 4.126 4.126 3.904 0.222 RESID 20 (L): CA 58.392 58.392 58.517 -0.124 RESID 20 (L): H 8.321 8.321 7.934 0.387 RESID 21 (A): N 119.830 119.830 121.004 -1.174 RESID 21 (A): HA 3.709 3.709 3.894 -0.185 RESID 21 (A): CA 56.272 56.272 55.073 1.199 RESID 21 (A): CB 17.735 17.735 18.039 -0.304 RESID 21 (A): H 8.595 8.595 8.677 -0.082 RESID 22 (A): N 117.258 117.258 121.532 -4.274 RESID 22 (A): HA 4.263 4.263 3.955 0.308 RESID 22 (A): CA 55.509 55.509 54.774 0.735 RESID 22 (A): CB 18.530 18.530 18.520 0.010 RESID 22 (A): H 7.818 7.818 8.068 -0.250 RESID 23 (L): N 118.586 118.586 118.432 0.154 RESID 23 (L): HA 3.960 3.960 3.514 0.446 RESID 23 (L): CA 58.000 58.000 56.978 1.022 RESID 23 (L): H 7.537 7.537 8.082 -0.545 RESID 24 (L): N 114.488 114.488 114.892 -0.404 RESID 24 (L): HA 4.263 4.263 4.126 0.137 RESID 24 (L): CA 55.694 55.694 56.272 -0.578 RESID 24 (L): H 7.448 7.448 7.972 -0.524 RESID 25 (E): N 114.895 114.895 113.630 1.265 RESID 25 (E): HA 3.965 3.965 4.042 -0.077 RESID 25 (E): CA 58.048 58.048 57.243 0.805 RESID 25 (E): CB 27.893 27.893 27.637 0.255 RESID 25 (E): H 8.028 8.028 7.893 0.135 RESID 26 (V): N 109.697 109.697 112.837 -3.140 RESID 26 (V): HA 4.873 4.873 4.486 0.387 RESID 26 (V): CA 59.181 59.181 59.981 -0.800 RESID 26 (V): H 7.990 7.990 7.757 0.233 RESID 27 (S): N 114.369 114.369 117.215 -2.846 RESID 27 (S): HA 4.643 4.643 4.441 0.202 RESID 27 (S): CA 57.345 57.345 58.684 -1.339 RESID 27 (S): CB 63.110 63.110 64.019 -0.909 RESID 27 (S): H 8.633 8.633 8.421 0.212 RESID 28 (R): N 115.276 115.276 126.284 -11.008 RESID 28 (R): HA 3.728 3.728 3.976 -0.248 RESID 28 (R): CA 60.758 60.758 60.244 0.514 RESID 28 (R): CB 29.950 29.950 29.980 -0.030 RESID 28 (R): H 8.236 8.236 9.002 -0.766 RESID 29 (Q): N 117.309 117.309 116.217 1.092 RESID 29 (Q): HA 4.153 4.153 3.990 0.163 RESID 29 (Q): CA 60.013 60.013 59.026 0.987 RESID 29 (Q): CB 28.468 28.468 27.679 0.789 RESID 29 (Q): H 8.835 8.835 8.843 -0.008 RESID 30 (T): N 119.984 119.984 115.482 4.502 RESID 30 (T): HA 4.418 4.418 4.018 0.400 RESID 30 (T): CA 68.600 68.600 65.176 3.424 RESID 30 (T): CB 67.556 67.556 68.504 -0.948 RESID 30 (T): H 8.136 8.136 7.416 0.720 RESID 31 (I): N 118.828 118.828 122.454 -3.626 RESID 31 (I): HA 3.785 3.785 3.771 0.014 RESID 31 (I): CA 61.929 61.929 63.530 -1.601 RESID 31 (I): CB 35.977 35.977 36.947 -0.970 RESID 31 (I): H 7.162 7.162 7.635 -0.473 RESID 32 (N): N 118.028 118.028 118.237 -0.209 RESID 32 (N): HA 4.330 4.330 4.477 -0.147 RESID 32 (N): CA 58.195 58.195 55.703 2.492 RESID 32 (N): CB 40.145 40.145 37.803 2.342 RESID 32 (N): H 8.668 8.668 8.991 -0.323 RESID 33 (G): N 124.941 124.941 109.272 15.669 RESID 33 (G): H 8.656 8.656 8.181 0.475 RESID 34 (I): N 122.198 122.198 121.884 0.314 RESID 34 (I): HA 4.284 4.284 3.729 0.555 RESID 34 (I): CA 65.540 65.540 64.534 1.006 RESID 34 (I): CB 39.186 39.186 38.072 1.114 RESID 34 (I): H 8.205 8.205 8.141 0.064 RESID 35 (E): N 120.651 120.651 117.168 3.483 RESID 35 (E): HA 4.213 4.213 4.268 -0.055 RESID 35 (E): CA 60.592 60.592 58.728 1.864 RESID 35 (E): CB 29.752 29.752 29.714 0.038 RESID 35 (E): H 8.592 8.592 7.842 0.750 RESID 36 (K): N 115.995 115.995 118.902 -2.907 RESID 36 (K): HA 4.502 4.502 4.025 0.477 RESID 36 (K): CA 56.284 56.284 59.096 -2.812 RESID 36 (K): CB 32.839 32.839 32.975 -0.136 RESID 36 (K): H 8.111 8.111 8.173 -0.062 RESID 37 (N): N 114.563 114.563 110.087 4.476 RESID 37 (N): HA 4.748 4.748 4.671 0.077 RESID 37 (N): CA 55.688 55.688 53.453 2.235 RESID 37 (N): CB 37.804 37.804 39.630 -1.826 RESID 37 (N): H 8.223 8.223 8.244 -0.021 RESID 38 (K): N 115.051 115.051 122.362 -7.311 RESID 38 (K): HA 4.421 4.421 3.902 0.519 RESID 38 (K): CA 56.996 56.996 56.219 0.777 RESID 38 (K): CB 34.136 34.136 33.132 1.004 RESID 38 (K): H 8.734 8.734 8.127 0.607 RESID 39 (Y): N 116.976 116.976 118.475 -1.499 RESID 39 (Y): HA 4.609 4.609 4.427 0.182 RESID 39 (Y): CA 56.377 56.377 56.613 -0.236 RESID 39 (Y): H 7.089 7.089 7.160 -0.071 RESID 40 (N): N 123.607 123.607 119.189 4.418 RESID 40 (N): CB 39.376 39.376 38.527 0.849 RESID 40 (N): H 8.862 8.862 8.423 0.439 RESID 41 (P): HA 3.789 3.789 4.455 -0.666 RESID 41 (P): CA 63.470 63.470 62.774 0.696 RESID 41 (P): CB 32.461 32.461 32.085 0.376 RESID 42 (S): N 125.650 125.650 114.433 11.217 RESID 42 (S): HA 4.556 4.556 4.324 0.232 RESID 42 (S): CA 58.198 58.198 57.758 0.440 RESID 42 (S): H 8.056 8.056 8.269 -0.213 RESID 43 (L): N 120.689 120.689 124.889 -4.200 RESID 43 (L): HA 3.913 3.913 3.908 0.005 RESID 43 (L): CA 59.245 59.245 58.541 0.704 RESID 43 (L): H 9.296 9.296 8.647 0.649 RESID 44 (Q): N 115.960 115.960 119.768 -3.808 RESID 44 (Q): HA 3.697 3.697 4.113 -0.416 RESID 44 (Q): CA 60.872 60.872 58.798 2.074 RESID 44 (Q): CB 29.150 29.150 28.456 0.694 RESID 44 (Q): H 8.915 8.915 8.476 0.439 RESID 45 (L): N 119.431 119.431 120.291 -0.860 RESID 45 (L): HA 3.892 3.892 4.111 -0.219 RESID 45 (L): CA 55.524 55.524 57.727 -2.203 RESID 45 (L): H 8.093 8.093 8.064 0.029 RESID 46 (A): N 120.497 120.497 122.353 -1.856 RESID 46 (A): HA 4.034 4.034 3.994 0.040 RESID 46 (A): CA 56.501 56.501 55.315 1.186 RESID 46 (A): CB 20.653 20.653 18.133 2.520 RESID 46 (A): H 8.512 8.512 8.698 -0.186 RESID 47 (L): N 116.461 116.461 118.601 -2.140 RESID 47 (L): HA 4.214 4.214 3.903 0.311 RESID 47 (L): CA 58.401 58.401 58.122 0.279 RESID 47 (L): H 8.675 8.675 8.647 0.028 RESID 48 (K): N 120.970 120.970 120.171 0.799 RESID 48 (K): HA 3.580 3.580 3.978 -0.398 RESID 48 (K): CA 60.727 60.727 59.953 0.774 RESID 48 (K): CB 33.168 33.168 32.410 0.758 RESID 48 (K): H 8.053 8.053 7.828 0.225 RESID 49 (I): N 120.407 120.407 120.465 -0.058 RESID 49 (I): HA 3.598 3.598 3.812 -0.214 RESID 49 (I): CA 68.102 68.102 65.652 2.450 RESID 49 (I): H 8.783 8.783 8.417 0.366 RESID 50 (A): N 120.445 120.445 123.317 -2.872 RESID 50 (A): HA 4.070 4.070 4.047 0.023 RESID 50 (A): CA 56.400 56.400 55.321 1.079 RESID 50 (A): CB 18.905 18.905 18.320 0.585 RESID 50 (A): H 8.182 8.182 8.451 -0.269 RESID 51 (Y): N 117.070 117.070 118.447 -1.377 RESID 51 (Y): HA 4.353 4.353 4.116 0.237 RESID 51 (Y): CA 62.353 62.353 62.066 0.288 RESID 51 (Y): H 8.170 8.170 8.830 -0.660 RESID 52 (Y): N 118.548 118.548 115.801 2.747 RESID 52 (Y): HA 4.304 4.304 4.364 -0.060 RESID 52 (Y): CA 63.808 63.808 60.949 2.859 RESID 52 (Y): H 9.079 9.079 8.325 0.754 RESID 53 (L): N 115.427 115.427 118.026 -2.599 RESID 53 (L): HA 4.536 4.536 4.182 0.354 RESID 53 (L): CA 55.044 55.044 56.425 -1.381 RESID 53 (L): H 8.417 8.417 8.427 -0.010 RESID 54 (N): N 122.105 122.105 116.649 5.456 RESID 54 (N): HA 4.449 4.449 4.382 0.067 RESID 54 (N): CA 54.691 54.691 54.414 0.277 RESID 54 (N): CB 38.631 38.631 36.806 1.825 RESID 54 (N): H 8.090 8.090 8.690 -0.600 RESID 55 (T): N 114.929 114.929 115.085 -0.156 RESID 55 (T): HA 4.933 4.933 4.607 0.326 RESID 55 (T): CA 60.962 60.962 59.985 0.977 RESID 55 (T): CB 75.743 75.743 71.070 4.673 RESID 55 (T): H 8.255 8.255 7.646 0.609 RESID 56 (P): HA 4.596 4.596 4.583 0.013 RESID 56 (P): CA 63.604 63.604 62.536 1.068 RESID 56 (P): CB 32.919 32.919 32.381 0.538 RESID 57 (L): HA 4.070 4.070 4.118 -0.048 RESID 57 (L): CA 60.622 60.622 58.738 1.884 RESID 58 (E): N 123.143 123.143 117.791 5.352 RESID 58 (E): HA 4.874 4.874 4.325 0.549 RESID 58 (E): CA 59.499 59.499 59.205 0.294 RESID 58 (E): H 9.365 9.365 8.620 0.745 RESID 59 (D): N 117.681 117.681 117.376 0.305 RESID 59 (D): HA 4.623 4.623 4.419 0.204 RESID 59 (D): CA 56.462 56.462 56.581 -0.119 RESID 59 (D): CB 40.891 40.891 40.793 0.098 RESID 59 (D): H 8.014 8.014 7.658 0.356 RESID 60 (I): N 119.519 119.519 112.611 6.908 RESID 60 (I): H 8.209 8.209 7.154 1.055 RESID 61 (F): N 115.960 115.960 119.093 -3.133 RESID 61 (F): H 8.532 8.532 8.354 0.178 RESID 62 (Q): N 116.724 116.724 122.147 -5.423 RESID 62 (Q): H 8.752 8.752 8.442 0.310 RESID 63 (W): N 125.611 125.611 125.187 0.424 RESID 63 (W): H 9.476 9.476 8.844 0.632 RESID 64 (Q): N 127.087 127.087 128.052 -0.965 RESID 64 (Q): HA 4.179 4.179 4.856 -0.677 RESID 64 (Q): CA 52.402 52.402 56.033 -3.631 RESID 64 (Q): CB 31.573 31.573 27.923 3.650 RESID 64 (Q): H 7.989 7.989 8.880 -0.891 RESID 65 (P): HA 4.682 4.682 4.508 0.174 RESID 65 (P): CA 62.514 62.514 63.061 -0.547 N HA C CA CB H RESID 3 (I): -9.058 0.765 ----- -2.996 3.885 1.203 RESID 4 (N): 8.702 ----- ----- ----- ----- 0.149 RESID 5 (N): 5.166 0.959 ----- -0.790 4.032 0.851 RESID 6 (L): -2.003 -0.071 ----- 2.555 ----- 0.594 RESID 7 (K): -0.013 0.009 ----- 2.064 2.180 1.417 RESID 8 (L): -3.328 -0.142 ----- 1.371 2.136 -0.008 RESID 9 (I): 0.608 0.259 ----- -1.648 0.297 0.961 RESID 10 (R): -0.863 0.021 ----- 2.093 -0.616 0.657 RESID 11 (E): -2.515 0.073 ----- 1.849 0.699 -0.131 RESID 12 (K): 1.110 0.146 ----- 1.340 0.386 0.147 RESID 13 (K): 0.736 0.041 ----- -0.615 -0.406 0.109 RESID 14 (K): 1.156 -0.065 ----- 1.155 -0.394 0.561 RESID 15 (I): -1.677 0.392 ----- 0.569 4.076 -0.972 RESID 16 (S): 2.143 -0.109 ----- -0.345 ----- -0.452 RESID 17 (Q): -4.745 -0.185 ----- 2.618 1.391 0.480 RESID 18 (S): -2.927 ----- ----- ----- ----- 0.394 RESID 19 (E): 1.819 0.102 ----- 0.559 1.119 0.003 RESID 20 (L): -1.893 0.222 ----- -0.124 ----- 0.387 RESID 21 (A): -1.174 -0.185 ----- 1.199 -0.304 -0.082 RESID 22 (A): -4.274 0.308 ----- 0.735 0.010 -0.250 RESID 23 (L): 0.154 0.446 ----- 1.022 ----- -0.545 RESID 24 (L): -0.404 0.137 ----- -0.578 ----- -0.524 RESID 25 (E): 1.265 -0.077 ----- 0.805 0.255 0.135 RESID 26 (V): -3.140 0.387 ----- -0.800 ----- 0.233 RESID 27 (S): -2.846 0.202 ----- -1.339 -0.909 0.212 RESID 28 (R): -11.008 -0.248 ----- 0.514 -0.030 -0.766 RESID 29 (Q): 1.092 0.163 ----- 0.987 0.789 -0.008 RESID 30 (T): 4.502 0.400 ----- 3.424 -0.948 0.720 RESID 31 (I): -3.626 0.014 ----- -1.601 -0.970 -0.473 RESID 32 (N): -0.209 -0.147 ----- 2.492 2.342 -0.323 RESID 33 (G): 15.669 ----- ----- ----- ----- 0.475 RESID 34 (I): 0.314 0.555 ----- 1.006 1.114 0.064 RESID 35 (E): 3.483 -0.055 ----- 1.864 0.038 0.750 RESID 36 (K): -2.907 0.477 ----- -2.812 -0.136 -0.062 RESID 37 (N): 4.476 0.077 ----- 2.235 -1.826 -0.021 RESID 38 (K): -7.311 0.519 ----- 0.777 1.004 0.607 RESID 39 (Y): -1.499 0.182 ----- -0.236 ----- -0.071 RESID 40 (N): 4.418 ----- ----- ----- 0.849 0.439 RESID 41 (P): ----- -0.666 ----- 0.696 0.376 ----- RESID 42 (S): 11.217 0.232 ----- 0.440 ----- -0.213 RESID 43 (L): -4.200 0.005 ----- 0.704 ----- 0.649 RESID 44 (Q): -3.808 -0.416 ----- 2.074 0.694 0.439 RESID 45 (L): -0.860 -0.219 ----- -2.203 ----- 0.029 RESID 46 (A): -1.856 0.040 ----- 1.186 2.520 -0.186 RESID 47 (L): -2.140 0.311 ----- 0.279 ----- 0.028 RESID 48 (K): 0.799 -0.398 ----- 0.774 0.758 0.225 RESID 49 (I): -0.058 -0.214 ----- 2.450 ----- 0.366 RESID 50 (A): -2.872 0.023 ----- 1.079 0.585 -0.269 RESID 51 (Y): -1.377 0.237 ----- 0.288 ----- -0.660 RESID 52 (Y): 2.747 -0.060 ----- 2.859 ----- 0.754 RESID 53 (L): -2.599 0.354 ----- -1.381 ----- -0.010 RESID 54 (N): 5.456 0.067 ----- 0.277 1.825 -0.600 RESID 55 (T): -0.156 0.326 ----- 0.977 4.673 0.609 RESID 56 (P): ----- 0.013 ----- 1.068 0.538 ----- RESID 57 (L): ----- -0.048 ----- 1.884 ----- ----- RESID 58 (E): 5.352 0.549 ----- 0.294 ----- 0.745 RESID 59 (D): 0.305 0.204 ----- -0.119 0.098 0.356 RESID 60 (I): 6.908 ----- ----- ----- ----- 1.055 RESID 61 (F): -3.133 ----- ----- ----- ----- 0.178 RESID 62 (Q): -5.423 ----- ----- ----- ----- 0.310 RESID 63 (W): 0.424 ----- ----- ----- ----- 0.632 RESID 64 (Q): -0.965 -0.677 ----- -3.631 3.650 -0.891 RESID 65 (P): ----- 0.174 ----- -0.547 ----- ----- DATA CS_STAT_INFO N RMS: 4.428 ppm Count: 60 Average Difference: 0.030 +/- 4.465 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 55 Average Difference: -0.098 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 55 Average Difference: -0.524 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 39 Average Difference: -0.947 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 60 Average Difference: -0.189 +/- 0.522 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 118.848 4.354 RESID 2 (I): CB 40.032 40.032 39.915 0.117 RESID 2 (I): H 9.148 9.148 7.958 1.190 RESID 3 (I): N 108.681 108.681 112.882 -4.201 RESID 3 (I): HA 4.430 4.430 3.834 0.596 RESID 3 (I): CA 60.911 60.911 62.153 -1.242 RESID 3 (I): CB 39.555 39.555 36.748 2.808 RESID 3 (I): H 9.416 9.416 8.058 1.358 RESID 4 (N): N 123.966 123.966 123.724 0.242 RESID 4 (N): H 9.081 9.081 8.903 0.178 RESID 5 (N): N 120.745 120.745 124.071 -3.326 RESID 5 (N): HA 5.429 5.429 4.731 0.698 RESID 5 (N): CA 52.356 52.356 52.824 -0.468 RESID 5 (N): CB 40.713 40.713 36.619 4.094 RESID 5 (N): H 9.369 9.369 8.535 0.834 RESID 6 (L): N 120.594 120.594 123.574 -2.980 RESID 6 (L): HA 3.766 3.766 3.942 -0.176 RESID 6 (L): CA 60.599 60.599 58.501 2.098 RESID 6 (L): H 8.538 8.538 8.459 0.079 RESID 7 (K): N 118.177 118.177 118.764 -0.587 RESID 7 (K): HA 3.908 3.908 3.980 -0.072 RESID 7 (K): CA 61.306 61.306 59.069 2.237 RESID 7 (K): CB 33.203 33.203 30.528 2.675 RESID 7 (K): H 8.940 8.940 8.123 0.817 RESID 8 (L): N 116.356 116.356 120.262 -3.906 RESID 8 (L): HA 4.172 4.172 4.102 0.070 RESID 8 (L): CA 58.290 58.290 56.873 1.417 RESID 8 (L): CB 42.928 42.928 40.589 2.340 RESID 8 (L): H 7.687 7.687 7.473 0.214 RESID 9 (I): N 119.134 119.134 119.437 -0.303 RESID 9 (I): HA 3.813 3.813 3.542 0.271 RESID 9 (I): CA 63.858 63.858 65.873 -2.015 RESID 9 (I): CB 37.830 37.830 37.596 0.234 RESID 9 (I): H 8.225 8.225 7.458 0.767 RESID 10 (R): N 120.162 120.162 120.579 -0.417 RESID 10 (R): HA 3.879 3.879 3.833 0.046 RESID 10 (R): CA 61.668 61.668 59.878 1.790 RESID 10 (R): CB 29.399 29.399 30.051 -0.652 RESID 10 (R): H 9.259 9.259 8.608 0.651 RESID 11 (E): N 115.878 115.878 119.824 -3.946 RESID 11 (E): HA 4.172 4.172 3.952 0.220 RESID 11 (E): CA 60.286 60.286 59.637 0.649 RESID 11 (E): CB 29.814 29.814 29.270 0.544 RESID 11 (E): H 8.703 8.703 8.932 -0.229 RESID 12 (K): N 122.935 122.935 120.621 2.314 RESID 12 (K): HA 4.206 4.206 3.967 0.239 RESID 12 (K): CA 60.275 60.275 59.384 0.891 RESID 12 (K): CB 32.898 32.898 32.568 0.330 RESID 12 (K): H 8.256 8.256 8.532 -0.276 RESID 13 (K): N 116.350 116.350 116.073 0.277 RESID 13 (K): HA 4.296 4.296 4.325 -0.029 RESID 13 (K): CA 55.931 55.931 55.623 0.308 RESID 13 (K): CB 32.449 32.449 32.698 -0.249 RESID 13 (K): H 7.813 7.813 7.631 0.182 RESID 14 (K): N 115.317 115.317 116.288 -0.971 RESID 14 (K): HA 3.963 3.963 3.995 -0.032 RESID 14 (K): CA 57.788 57.788 56.741 1.047 RESID 14 (K): CB 29.048 29.048 29.908 -0.860 RESID 14 (K): H 8.068 8.068 7.303 0.765 RESID 15 (I): N 118.373 118.373 119.468 -1.095 RESID 15 (I): HA 4.612 4.612 3.951 0.661 RESID 15 (I): CA 60.058 60.058 59.376 0.682 RESID 15 (I): CB 41.796 41.796 37.793 4.003 RESID 15 (I): H 7.573 7.573 8.490 -0.917 RESID 16 (S): N 125.057 125.057 122.657 2.400 RESID 16 (S): HA 4.566 4.566 4.551 0.015 RESID 16 (S): CA 57.781 57.781 58.202 -0.421 RESID 16 (S): H 9.457 9.457 9.368 0.089 RESID 17 (Q): N 120.197 120.197 124.589 -4.392 RESID 17 (Q): HA 3.778 3.778 4.081 -0.303 RESID 17 (Q): CA 62.662 62.662 59.316 3.346 RESID 17 (Q): CB 29.661 29.661 28.379 1.282 RESID 17 (Q): H 9.544 9.544 9.007 0.537 RESID 18 (S): N 112.998 112.998 114.607 -1.609 RESID 18 (S): H 8.985 8.985 8.599 0.386 RESID 19 (E): N 124.112 124.112 122.151 1.961 RESID 19 (E): HA 4.106 4.106 4.095 0.011 RESID 19 (E): CA 59.513 59.513 59.124 0.389 RESID 19 (E): CB 30.439 30.439 29.025 1.414 RESID 19 (E): H 8.349 8.349 8.337 0.012 RESID 20 (L): N 119.955 119.955 117.921 2.034 RESID 20 (L): HA 4.126 4.126 4.124 0.002 RESID 20 (L): CA 58.392 58.392 57.396 0.996 RESID 20 (L): H 8.321 8.321 7.496 0.825 RESID 21 (A): N 119.830 119.830 123.044 -3.214 RESID 21 (A): HA 3.709 3.709 3.855 -0.146 RESID 21 (A): CA 56.272 56.272 55.127 1.145 RESID 21 (A): CB 17.735 17.735 17.919 -0.184 RESID 21 (A): H 8.595 8.595 7.800 0.795 RESID 22 (A): N 117.258 117.258 121.067 -3.809 RESID 22 (A): HA 4.263 4.263 3.957 0.306 RESID 22 (A): CA 55.509 55.509 54.744 0.765 RESID 22 (A): CB 18.530 18.530 18.493 0.037 RESID 22 (A): H 7.818 7.818 7.613 0.205 RESID 23 (L): N 118.586 118.586 118.208 0.378 RESID 23 (L): HA 3.960 3.960 3.550 0.410 RESID 23 (L): CA 58.000 58.000 56.979 1.021 RESID 23 (L): H 7.537 7.537 7.790 -0.253 RESID 24 (L): N 114.488 114.488 114.324 0.164 RESID 24 (L): HA 4.263 4.263 4.027 0.236 RESID 24 (L): CA 55.694 55.694 56.259 -0.565 RESID 24 (L): H 7.448 7.448 8.095 -0.647 RESID 25 (E): N 114.895 114.895 112.405 2.490 RESID 25 (E): HA 3.965 3.965 3.966 -0.001 RESID 25 (E): CA 58.048 58.048 57.221 0.827 RESID 25 (E): CB 27.893 27.893 27.670 0.223 RESID 25 (E): H 8.028 8.028 7.831 0.197 RESID 26 (V): N 109.697 109.697 113.129 -3.432 RESID 26 (V): HA 4.873 4.873 4.537 0.336 RESID 26 (V): CA 59.181 59.181 59.285 -0.104 RESID 26 (V): H 7.990 7.990 7.579 0.411 RESID 27 (S): N 114.369 114.369 116.323 -1.954 RESID 27 (S): HA 4.643 4.643 4.527 0.116 RESID 27 (S): CA 57.345 57.345 58.275 -0.930 RESID 27 (S): CB 63.110 63.110 64.021 -0.911 RESID 27 (S): H 8.633 8.633 8.493 0.140 RESID 28 (R): N 115.276 115.276 126.349 -11.073 RESID 28 (R): HA 3.728 3.728 3.902 -0.174 RESID 28 (R): CA 60.758 60.758 60.354 0.404 RESID 28 (R): CB 29.950 29.950 30.178 -0.228 RESID 28 (R): H 8.236 8.236 8.986 -0.750 RESID 29 (Q): N 117.309 117.309 116.923 0.386 RESID 29 (Q): HA 4.153 4.153 4.128 0.025 RESID 29 (Q): CA 60.013 60.013 58.954 1.059 RESID 29 (Q): CB 28.468 28.468 27.280 1.188 RESID 29 (Q): H 8.835 8.835 8.758 0.077 RESID 30 (T): N 119.984 119.984 116.378 3.606 RESID 30 (T): HA 4.418 4.418 4.045 0.373 RESID 30 (T): CA 68.600 68.600 66.027 2.573 RESID 30 (T): CB 67.556 67.556 68.382 -0.826 RESID 30 (T): H 8.136 8.136 7.362 0.774 RESID 31 (I): N 118.828 118.828 121.164 -2.336 RESID 31 (I): HA 3.785 3.785 3.793 -0.008 RESID 31 (I): CA 61.929 61.929 63.697 -1.768 RESID 31 (I): CB 35.977 35.977 36.961 -0.984 RESID 31 (I): H 7.162 7.162 8.016 -0.854 RESID 32 (N): N 118.028 118.028 116.735 1.293 RESID 32 (N): HA 4.330 4.330 4.804 -0.474 RESID 32 (N): CA 58.195 58.195 54.705 3.490 RESID 32 (N): CB 40.145 40.145 38.345 1.800 RESID 32 (N): H 8.668 8.668 8.592 0.076 RESID 33 (G): N 124.941 124.941 109.649 15.292 RESID 33 (G): H 8.656 8.656 7.435 1.221 RESID 34 (I): N 122.198 122.198 122.579 -0.381 RESID 34 (I): HA 4.284 4.284 3.497 0.787 RESID 34 (I): CA 65.540 65.540 64.975 0.565 RESID 34 (I): CB 39.186 39.186 38.005 1.181 RESID 34 (I): H 8.205 8.205 8.253 -0.048 RESID 35 (E): N 120.651 120.651 119.267 1.384 RESID 35 (E): HA 4.213 4.213 4.210 0.003 RESID 35 (E): CA 60.592 60.592 58.843 1.749 RESID 35 (E): CB 29.752 29.752 28.920 0.832 RESID 35 (E): H 8.592 8.592 7.985 0.607 RESID 36 (K): N 115.995 115.995 118.276 -2.281 RESID 36 (K): HA 4.502 4.502 4.086 0.416 RESID 36 (K): CA 56.284 56.284 57.776 -1.492 RESID 36 (K): CB 32.839 32.839 32.633 0.206 RESID 36 (K): H 8.111 8.111 7.736 0.375 RESID 37 (N): N 114.563 114.563 111.171 3.392 RESID 37 (N): HA 4.748 4.748 4.646 0.102 RESID 37 (N): CA 55.688 55.688 53.053 2.635 RESID 37 (N): CB 37.804 37.804 37.464 0.340 RESID 37 (N): H 8.223 8.223 7.897 0.326 RESID 38 (K): N 115.051 115.051 120.246 -5.195 RESID 38 (K): HA 4.421 4.421 4.455 -0.034 RESID 38 (K): CA 56.996 56.996 54.511 2.485 RESID 38 (K): CB 34.136 34.136 33.715 0.421 RESID 38 (K): H 8.734 8.734 7.970 0.764 RESID 39 (Y): N 116.976 116.976 118.280 -1.304 RESID 39 (Y): HA 4.609 4.609 4.494 0.115 RESID 39 (Y): CA 56.377 56.377 56.752 -0.375 RESID 39 (Y): H 7.089 7.089 7.118 -0.029 RESID 40 (N): N 123.607 123.607 120.185 3.422 RESID 40 (N): CB 39.376 39.376 38.691 0.685 RESID 40 (N): H 8.862 8.862 8.419 0.443 RESID 41 (P): HA 3.789 3.789 4.445 -0.656 RESID 41 (P): CA 63.470 63.470 62.575 0.895 RESID 41 (P): CB 32.461 32.461 32.446 0.015 RESID 42 (S): N 125.650 125.650 115.002 10.648 RESID 42 (S): HA 4.556 4.556 4.244 0.312 RESID 42 (S): CA 58.198 58.198 58.443 -0.245 RESID 42 (S): H 8.056 8.056 8.164 -0.108 RESID 43 (L): N 120.689 120.689 124.889 -4.200 RESID 43 (L): HA 3.913 3.913 4.039 -0.126 RESID 43 (L): CA 59.245 59.245 58.768 0.477 RESID 43 (L): H 9.296 9.296 8.760 0.536 RESID 44 (Q): N 115.960 115.960 119.707 -3.747 RESID 44 (Q): HA 3.697 3.697 4.185 -0.488 RESID 44 (Q): CA 60.872 60.872 59.105 1.767 RESID 44 (Q): CB 29.150 29.150 28.477 0.673 RESID 44 (Q): H 8.915 8.915 8.593 0.322 RESID 45 (L): N 119.431 119.431 120.385 -0.954 RESID 45 (L): HA 3.892 3.892 4.144 -0.252 RESID 45 (L): CA 55.524 55.524 57.933 -2.409 RESID 45 (L): H 8.093 8.093 8.106 -0.013 RESID 46 (A): N 120.497 120.497 122.743 -2.246 RESID 46 (A): HA 4.034 4.034 4.259 -0.225 RESID 46 (A): CA 56.501 56.501 55.600 0.901 RESID 46 (A): CB 20.653 20.653 18.394 2.259 RESID 46 (A): H 8.512 8.512 8.799 -0.287 RESID 47 (L): N 116.461 116.461 119.061 -2.600 RESID 47 (L): HA 4.214 4.214 3.918 0.296 RESID 47 (L): CA 58.401 58.401 58.338 0.063 RESID 47 (L): H 8.675 8.675 8.942 -0.267 RESID 48 (K): N 120.970 120.970 120.347 0.623 RESID 48 (K): HA 3.580 3.580 4.067 -0.487 RESID 48 (K): CA 60.727 60.727 60.084 0.643 RESID 48 (K): CB 33.168 33.168 32.545 0.623 RESID 48 (K): H 8.053 8.053 8.412 -0.359 RESID 49 (I): N 120.407 120.407 120.568 -0.161 RESID 49 (I): HA 3.598 3.598 3.784 -0.186 RESID 49 (I): CA 68.102 68.102 65.083 3.019 RESID 49 (I): H 8.783 8.783 8.673 0.110 RESID 50 (A): N 120.445 120.445 123.427 -2.982 RESID 50 (A): HA 4.070 4.070 4.052 0.018 RESID 50 (A): CA 56.400 56.400 54.947 1.453 RESID 50 (A): CB 18.905 18.905 18.333 0.572 RESID 50 (A): H 8.182 8.182 8.688 -0.506 RESID 51 (Y): N 117.070 117.070 117.895 -0.825 RESID 51 (Y): HA 4.353 4.353 4.098 0.255 RESID 51 (Y): CA 62.353 62.353 62.019 0.334 RESID 51 (Y): H 8.170 8.170 8.700 -0.530 RESID 52 (Y): N 118.548 118.548 116.639 1.909 RESID 52 (Y): HA 4.304 4.304 4.317 -0.013 RESID 52 (Y): CA 63.808 63.808 61.117 2.691 RESID 52 (Y): H 9.079 9.079 8.369 0.710 RESID 53 (L): N 115.427 115.427 117.811 -2.384 RESID 53 (L): HA 4.536 4.536 4.200 0.336 RESID 53 (L): CA 55.044 55.044 55.614 -0.570 RESID 53 (L): H 8.417 8.417 8.112 0.305 RESID 54 (N): N 122.105 122.105 117.342 4.763 RESID 54 (N): HA 4.449 4.449 4.406 0.043 RESID 54 (N): CA 54.691 54.691 54.059 0.632 RESID 54 (N): CB 38.631 38.631 37.052 1.579 RESID 54 (N): H 8.090 8.090 8.481 -0.391 RESID 55 (T): N 114.929 114.929 115.737 -0.808 RESID 55 (T): HA 4.933 4.933 4.631 0.302 RESID 55 (T): CA 60.962 60.962 60.039 0.923 RESID 55 (T): CB 75.743 75.743 71.993 3.750 RESID 55 (T): H 8.255 8.255 8.039 0.216 RESID 56 (P): HA 4.596 4.596 4.324 0.272 RESID 56 (P): CA 63.604 63.604 62.653 0.951 RESID 56 (P): CB 32.919 32.919 32.183 0.736 RESID 57 (L): HA 4.070 4.070 3.955 0.115 RESID 57 (L): CA 60.622 60.622 58.460 2.162 RESID 58 (E): N 123.143 123.143 118.570 4.573 RESID 58 (E): HA 4.874 4.874 4.141 0.733 RESID 58 (E): CA 59.499 59.499 59.380 0.119 RESID 58 (E): H 9.365 9.365 8.560 0.805 RESID 59 (D): N 117.681 117.681 118.917 -1.236 RESID 59 (D): HA 4.623 4.623 4.362 0.261 RESID 59 (D): CA 56.462 56.462 56.525 -0.063 RESID 59 (D): CB 40.891 40.891 40.703 0.188 RESID 59 (D): H 8.014 8.014 7.388 0.626 RESID 60 (I): N 119.519 119.519 113.145 6.374 RESID 60 (I): H 8.209 8.209 7.220 0.989 RESID 61 (F): N 115.960 115.960 119.230 -3.270 RESID 61 (F): H 8.532 8.532 8.277 0.255 RESID 62 (Q): N 116.724 116.724 121.268 -4.544 RESID 62 (Q): H 8.752 8.752 8.060 0.692 RESID 63 (W): N 125.611 125.611 120.356 5.255 RESID 63 (W): H 9.476 9.476 8.399 1.077 RESID 64 (Q): N 127.087 127.087 124.503 2.584 RESID 64 (Q): HA 4.179 4.179 4.881 -0.702 RESID 64 (Q): CA 52.402 52.402 52.945 -0.543 RESID 64 (Q): CB 31.573 31.573 30.601 0.972 RESID 64 (Q): H 7.989 7.989 9.197 -1.208 RESID 65 (P): HA 4.682 4.682 4.119 0.563 RESID 65 (P): CA 62.514 62.514 64.318 -1.804 N HA C CA CB H RESID 3 (I): -4.201 0.596 ----- -1.242 2.808 1.358 RESID 4 (N): 0.242 ----- ----- ----- ----- 0.178 RESID 5 (N): -3.326 0.698 ----- -0.468 4.094 0.834 RESID 6 (L): -2.980 -0.176 ----- 2.098 ----- 0.079 RESID 7 (K): -0.587 -0.072 ----- 2.237 2.675 0.817 RESID 8 (L): -3.906 0.070 ----- 1.417 2.340 0.214 RESID 9 (I): -0.303 0.271 ----- -2.015 0.234 0.767 RESID 10 (R): -0.417 0.046 ----- 1.790 -0.652 0.651 RESID 11 (E): -3.946 0.220 ----- 0.649 0.544 -0.229 RESID 12 (K): 2.314 0.239 ----- 0.891 0.330 -0.276 RESID 13 (K): 0.277 -0.029 ----- 0.308 -0.249 0.182 RESID 14 (K): -0.971 -0.032 ----- 1.047 -0.860 0.765 RESID 15 (I): -1.095 0.661 ----- 0.682 4.003 -0.917 RESID 16 (S): 2.400 0.015 ----- -0.421 ----- 0.089 RESID 17 (Q): -4.392 -0.303 ----- 3.346 1.282 0.537 RESID 18 (S): -1.609 ----- ----- ----- ----- 0.386 RESID 19 (E): 1.961 0.011 ----- 0.389 1.414 0.012 RESID 20 (L): 2.034 0.002 ----- 0.996 ----- 0.825 RESID 21 (A): -3.214 -0.146 ----- 1.145 -0.184 0.795 RESID 22 (A): -3.809 0.306 ----- 0.765 0.037 0.205 RESID 23 (L): 0.378 0.410 ----- 1.021 ----- -0.253 RESID 24 (L): 0.164 0.236 ----- -0.565 ----- -0.647 RESID 25 (E): 2.490 -0.001 ----- 0.827 0.223 0.197 RESID 26 (V): -3.432 0.336 ----- -0.104 ----- 0.411 RESID 27 (S): -1.954 0.116 ----- -0.930 -0.911 0.140 RESID 28 (R): -11.073 -0.174 ----- 0.404 -0.228 -0.750 RESID 29 (Q): 0.386 0.025 ----- 1.059 1.188 0.077 RESID 30 (T): 3.606 0.373 ----- 2.573 -0.826 0.774 RESID 31 (I): -2.336 -0.008 ----- -1.768 -0.984 -0.854 RESID 32 (N): 1.293 -0.474 ----- 3.490 1.800 0.076 RESID 33 (G): 15.292 ----- ----- ----- ----- 1.221 RESID 34 (I): -0.381 0.787 ----- 0.565 1.181 -0.048 RESID 35 (E): 1.384 0.003 ----- 1.749 0.832 0.607 RESID 36 (K): -2.281 0.416 ----- -1.492 0.206 0.375 RESID 37 (N): 3.392 0.102 ----- 2.635 0.340 0.326 RESID 38 (K): -5.195 -0.034 ----- 2.485 0.421 0.764 RESID 39 (Y): -1.304 0.115 ----- -0.375 ----- -0.029 RESID 40 (N): 3.422 ----- ----- ----- 0.685 0.443 RESID 41 (P): ----- -0.656 ----- 0.895 0.015 ----- RESID 42 (S): 10.648 0.312 ----- -0.245 ----- -0.108 RESID 43 (L): -4.200 -0.126 ----- 0.477 ----- 0.536 RESID 44 (Q): -3.747 -0.488 ----- 1.767 0.673 0.322 RESID 45 (L): -0.954 -0.252 ----- -2.409 ----- -0.013 RESID 46 (A): -2.246 -0.225 ----- 0.901 2.259 -0.287 RESID 47 (L): -2.600 0.296 ----- 0.063 ----- -0.267 RESID 48 (K): 0.623 -0.487 ----- 0.643 0.623 -0.359 RESID 49 (I): -0.161 -0.186 ----- 3.019 ----- 0.110 RESID 50 (A): -2.982 0.018 ----- 1.453 0.572 -0.506 RESID 51 (Y): -0.825 0.255 ----- 0.334 ----- -0.530 RESID 52 (Y): 1.909 -0.013 ----- 2.691 ----- 0.710 RESID 53 (L): -2.384 0.336 ----- -0.570 ----- 0.305 RESID 54 (N): 4.763 0.043 ----- 0.632 1.579 -0.391 RESID 55 (T): -0.808 0.302 ----- 0.923 3.750 0.216 RESID 56 (P): ----- 0.272 ----- 0.951 0.736 ----- RESID 57 (L): ----- 0.115 ----- 2.162 ----- ----- RESID 58 (E): 4.573 0.733 ----- 0.119 ----- 0.805 RESID 59 (D): -1.236 0.261 ----- -0.063 0.188 0.626 RESID 60 (I): 6.374 ----- ----- ----- ----- 0.989 RESID 61 (F): -3.270 ----- ----- ----- ----- 0.255 RESID 62 (Q): -4.544 ----- ----- ----- ----- 0.692 RESID 63 (W): 5.255 ----- ----- ----- ----- 1.077 RESID 64 (Q): 2.584 -0.702 ----- -0.543 0.972 -1.208 RESID 65 (P): ----- 0.563 ----- -1.804 ----- ----- DATA CS_STAT_INFO N RMS: 3.965 ppm Count: 60 Average Difference: 0.176 +/- 3.994 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 55 Average Difference: -0.091 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 55 Average Difference: -0.665 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 39 Average Difference: -0.852 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 60 Average Difference: -0.238 +/- 0.559 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 120.521 2.681 RESID 2 (I): CB 40.032 40.032 40.093 -0.061 RESID 2 (I): H 9.148 9.148 7.871 1.277 RESID 3 (I): N 108.681 108.681 126.869 -18.188 RESID 3 (I): HA 4.430 4.430 4.231 0.199 RESID 3 (I): CA 60.911 60.911 59.560 1.351 RESID 3 (I): CB 39.555 39.555 37.617 1.938 RESID 3 (I): H 9.416 9.416 8.237 1.179 RESID 4 (N): N 123.966 123.966 125.721 -1.755 RESID 4 (N): H 9.081 9.081 8.981 0.100 RESID 5 (N): N 120.745 120.745 118.172 2.573 RESID 5 (N): HA 5.429 5.429 4.464 0.965 RESID 5 (N): CA 52.356 52.356 52.838 -0.482 RESID 5 (N): CB 40.713 40.713 36.935 3.778 RESID 5 (N): H 9.369 9.369 7.596 1.773 RESID 6 (L): N 120.594 120.594 122.682 -2.088 RESID 6 (L): HA 3.766 3.766 3.851 -0.085 RESID 6 (L): CA 60.599 60.599 58.189 2.410 RESID 6 (L): H 8.538 8.538 7.242 1.296 RESID 7 (K): N 118.177 118.177 117.970 0.207 RESID 7 (K): HA 3.908 3.908 4.027 -0.119 RESID 7 (K): CA 61.306 61.306 59.123 2.183 RESID 7 (K): CB 33.203 33.203 31.140 2.063 RESID 7 (K): H 8.940 8.940 7.607 1.333 RESID 8 (L): N 116.356 116.356 120.026 -3.670 RESID 8 (L): HA 4.172 4.172 4.124 0.048 RESID 8 (L): CA 58.290 58.290 57.291 0.999 RESID 8 (L): CB 42.928 42.928 40.593 2.335 RESID 8 (L): H 7.687 7.687 7.443 0.244 RESID 9 (I): N 119.134 119.134 118.631 0.503 RESID 9 (I): HA 3.813 3.813 3.680 0.133 RESID 9 (I): CA 63.858 63.858 64.218 -0.359 RESID 9 (I): CB 37.830 37.830 37.372 0.458 RESID 9 (I): H 8.225 8.225 7.307 0.918 RESID 10 (R): N 120.162 120.162 121.075 -0.913 RESID 10 (R): HA 3.879 3.879 3.905 -0.026 RESID 10 (R): CA 61.668 61.668 59.454 2.214 RESID 10 (R): CB 29.399 29.399 30.050 -0.651 RESID 10 (R): H 9.259 9.259 8.871 0.388 RESID 11 (E): N 115.878 115.878 118.518 -2.640 RESID 11 (E): HA 4.172 4.172 4.225 -0.053 RESID 11 (E): CA 60.286 60.286 58.742 1.544 RESID 11 (E): CB 29.814 29.814 28.833 0.981 RESID 11 (E): H 8.703 8.703 8.937 -0.234 RESID 12 (K): N 122.935 122.935 122.272 0.663 RESID 12 (K): HA 4.206 4.206 4.032 0.174 RESID 12 (K): CA 60.275 60.275 59.140 1.135 RESID 12 (K): CB 32.898 32.898 32.552 0.346 RESID 12 (K): H 8.256 8.256 8.050 0.206 RESID 13 (K): N 116.350 116.350 115.130 1.220 RESID 13 (K): HA 4.296 4.296 4.351 -0.055 RESID 13 (K): CA 55.931 55.931 55.950 -0.019 RESID 13 (K): CB 32.449 32.449 32.772 -0.323 RESID 13 (K): H 7.813 7.813 7.648 0.165 RESID 14 (K): N 115.317 115.317 117.383 -2.066 RESID 14 (K): HA 3.963 3.963 3.975 -0.012 RESID 14 (K): CA 57.788 57.788 56.804 0.984 RESID 14 (K): CB 29.048 29.048 30.101 -1.053 RESID 14 (K): H 8.068 8.068 7.370 0.698 RESID 15 (I): N 118.373 118.373 120.535 -2.162 RESID 15 (I): HA 4.612 4.612 4.286 0.326 RESID 15 (I): CA 60.058 60.058 58.713 1.345 RESID 15 (I): CB 41.796 41.796 38.615 3.181 RESID 15 (I): H 7.573 7.573 8.503 -0.930 RESID 16 (S): N 125.057 125.057 122.670 2.387 RESID 16 (S): HA 4.566 4.566 4.531 0.035 RESID 16 (S): CA 57.781 57.781 57.941 -0.160 RESID 16 (S): H 9.457 9.457 9.687 -0.230 RESID 17 (Q): N 120.197 120.197 121.444 -1.247 RESID 17 (Q): HA 3.778 3.778 4.118 -0.340 RESID 17 (Q): CA 62.662 62.662 59.192 3.470 RESID 17 (Q): CB 29.661 29.661 27.946 1.715 RESID 17 (Q): H 9.544 9.544 8.871 0.673 RESID 18 (S): N 112.998 112.998 117.143 -4.145 RESID 18 (S): H 8.985 8.985 8.220 0.765 RESID 19 (E): N 124.112 124.112 121.779 2.333 RESID 19 (E): HA 4.106 4.106 3.967 0.139 RESID 19 (E): CA 59.513 59.513 58.731 0.782 RESID 19 (E): CB 30.439 30.439 29.004 1.435 RESID 19 (E): H 8.349 8.349 7.624 0.725 RESID 20 (L): N 119.955 119.955 121.748 -1.793 RESID 20 (L): HA 4.126 4.126 3.967 0.159 RESID 20 (L): CA 58.392 58.392 57.990 0.402 RESID 20 (L): H 8.321 8.321 7.438 0.883 RESID 21 (A): N 119.830 119.830 121.041 -1.211 RESID 21 (A): HA 3.709 3.709 3.876 -0.167 RESID 21 (A): CA 56.272 56.272 54.964 1.308 RESID 21 (A): CB 17.735 17.735 18.002 -0.267 RESID 21 (A): H 8.595 8.595 7.862 0.733 RESID 22 (A): N 117.258 117.258 121.014 -3.756 RESID 22 (A): HA 4.263 4.263 3.948 0.315 RESID 22 (A): CA 55.509 55.509 54.781 0.728 RESID 22 (A): CB 18.530 18.530 18.495 0.035 RESID 22 (A): H 7.818 7.818 7.729 0.089 RESID 23 (L): N 118.586 118.586 118.039 0.547 RESID 23 (L): HA 3.960 3.960 3.564 0.396 RESID 23 (L): CA 58.000 58.000 56.725 1.275 RESID 23 (L): H 7.537 7.537 7.537 -0.000 RESID 24 (L): N 114.488 114.488 114.485 0.003 RESID 24 (L): HA 4.263 4.263 4.172 0.091 RESID 24 (L): CA 55.694 55.694 55.937 -0.243 RESID 24 (L): H 7.448 7.448 7.805 -0.357 RESID 25 (E): N 114.895 114.895 112.782 2.113 RESID 25 (E): HA 3.965 3.965 4.004 -0.039 RESID 25 (E): CA 58.048 58.048 57.268 0.780 RESID 25 (E): CB 27.893 27.893 27.606 0.287 RESID 25 (E): H 8.028 8.028 7.880 0.148 RESID 26 (V): N 109.697 109.697 112.196 -2.499 RESID 26 (V): HA 4.873 4.873 4.427 0.446 RESID 26 (V): CA 59.181 59.181 59.393 -0.212 RESID 26 (V): H 7.990 7.990 7.541 0.449 RESID 27 (S): N 114.369 114.369 116.582 -2.213 RESID 27 (S): HA 4.643 4.643 4.474 0.169 RESID 27 (S): CA 57.345 57.345 58.611 -1.266 RESID 27 (S): CB 63.110 63.110 64.006 -0.896 RESID 27 (S): H 8.633 8.633 8.515 0.118 RESID 28 (R): N 115.276 115.276 125.649 -10.373 RESID 28 (R): HA 3.728 3.728 3.936 -0.208 RESID 28 (R): CA 60.758 60.758 60.173 0.585 RESID 28 (R): CB 29.950 29.950 30.210 -0.260 RESID 28 (R): H 8.236 8.236 8.959 -0.723 RESID 29 (Q): N 117.309 117.309 115.851 1.458 RESID 29 (Q): HA 4.153 4.153 4.104 0.049 RESID 29 (Q): CA 60.013 60.013 59.077 0.936 RESID 29 (Q): CB 28.468 28.468 27.386 1.082 RESID 29 (Q): H 8.835 8.835 8.867 -0.032 RESID 30 (T): N 119.984 119.984 114.907 5.077 RESID 30 (T): HA 4.418 4.418 4.026 0.392 RESID 30 (T): CA 68.600 68.600 65.559 3.041 RESID 30 (T): CB 67.556 67.556 68.245 -0.689 RESID 30 (T): H 8.136 8.136 7.373 0.763 RESID 31 (I): N 118.828 118.828 122.572 -3.744 RESID 31 (I): HA 3.785 3.785 3.744 0.041 RESID 31 (I): CA 61.929 61.929 63.670 -1.741 RESID 31 (I): CB 35.977 35.977 36.764 -0.786 RESID 31 (I): H 7.162 7.162 7.640 -0.478 RESID 32 (N): N 118.028 118.028 118.919 -0.891 RESID 32 (N): HA 4.330 4.330 4.548 -0.218 RESID 32 (N): CA 58.195 58.195 56.123 2.072 RESID 32 (N): CB 40.145 40.145 37.569 2.576 RESID 32 (N): H 8.668 8.668 8.752 -0.084 RESID 33 (G): N 124.941 124.941 109.001 15.940 RESID 33 (G): H 8.656 8.656 8.268 0.388 RESID 34 (I): N 122.198 122.198 122.370 -0.172 RESID 34 (I): HA 4.284 4.284 3.894 0.390 RESID 34 (I): CA 65.540 65.540 64.451 1.089 RESID 34 (I): CB 39.186 39.186 38.196 0.990 RESID 34 (I): H 8.205 8.205 8.166 0.039 RESID 35 (E): N 120.651 120.651 117.060 3.591 RESID 35 (E): HA 4.213 4.213 4.273 -0.060 RESID 35 (E): CA 60.592 60.592 58.505 2.087 RESID 35 (E): CB 29.752 29.752 29.835 -0.083 RESID 35 (E): H 8.592 8.592 7.979 0.613 RESID 36 (K): N 115.995 115.995 119.014 -3.019 RESID 36 (K): HA 4.502 4.502 4.021 0.481 RESID 36 (K): CA 56.284 56.284 59.189 -2.905 RESID 36 (K): CB 32.839 32.839 33.014 -0.175 RESID 36 (K): H 8.111 8.111 8.652 -0.541 RESID 37 (N): N 114.563 114.563 111.121 3.442 RESID 37 (N): HA 4.748 4.748 4.703 0.045 RESID 37 (N): CA 55.688 55.688 53.523 2.165 RESID 37 (N): CB 37.804 37.804 40.306 -2.502 RESID 37 (N): H 8.223 8.223 8.364 -0.141 RESID 38 (K): N 115.051 115.051 122.078 -7.027 RESID 38 (K): HA 4.421 4.421 4.029 0.392 RESID 38 (K): CA 56.996 56.996 56.241 0.755 RESID 38 (K): CB 34.136 34.136 33.225 0.911 RESID 38 (K): H 8.734 8.734 8.199 0.535 RESID 39 (Y): N 116.976 116.976 120.953 -3.977 RESID 39 (Y): HA 4.609 4.609 4.374 0.235 RESID 39 (Y): CA 56.377 56.377 57.394 -1.017 RESID 39 (Y): H 7.089 7.089 7.741 -0.652 RESID 40 (N): N 123.607 123.607 118.937 4.670 RESID 40 (N): CB 39.376 39.376 38.420 0.955 RESID 40 (N): H 8.862 8.862 8.650 0.212 RESID 41 (P): HA 3.789 3.789 4.479 -0.690 RESID 41 (P): CA 63.470 63.470 62.446 1.024 RESID 41 (P): CB 32.461 32.461 32.295 0.166 RESID 42 (S): N 125.650 125.650 114.507 11.143 RESID 42 (S): HA 4.556 4.556 4.326 0.230 RESID 42 (S): CA 58.198 58.198 58.635 -0.437 RESID 42 (S): H 8.056 8.056 8.296 -0.240 RESID 43 (L): N 120.689 120.689 124.791 -4.102 RESID 43 (L): HA 3.913 3.913 3.928 -0.015 RESID 43 (L): CA 59.245 59.245 58.693 0.552 RESID 43 (L): H 9.296 9.296 8.683 0.613 RESID 44 (Q): N 115.960 115.960 119.703 -3.743 RESID 44 (Q): HA 3.697 3.697 4.111 -0.414 RESID 44 (Q): CA 60.872 60.872 58.821 2.051 RESID 44 (Q): CB 29.150 29.150 28.570 0.580 RESID 44 (Q): H 8.915 8.915 8.459 0.456 RESID 45 (L): N 119.431 119.431 120.480 -1.049 RESID 45 (L): HA 3.892 3.892 4.100 -0.208 RESID 45 (L): CA 55.524 55.524 57.808 -2.284 RESID 45 (L): H 8.093 8.093 8.065 0.028 RESID 46 (A): N 120.497 120.497 122.261 -1.764 RESID 46 (A): HA 4.034 4.034 3.948 0.086 RESID 46 (A): CA 56.501 56.501 55.364 1.137 RESID 46 (A): CB 20.653 20.653 18.137 2.516 RESID 46 (A): H 8.512 8.512 8.793 -0.281 RESID 47 (L): N 116.461 116.461 118.481 -2.020 RESID 47 (L): HA 4.214 4.214 3.855 0.359 RESID 47 (L): CA 58.401 58.401 58.027 0.374 RESID 47 (L): H 8.675 8.675 8.521 0.154 RESID 48 (K): N 120.970 120.970 120.305 0.665 RESID 48 (K): HA 3.580 3.580 4.078 -0.498 RESID 48 (K): CA 60.727 60.727 60.041 0.686 RESID 48 (K): CB 33.168 33.168 32.406 0.762 RESID 48 (K): H 8.053 8.053 8.073 -0.020 RESID 49 (I): N 120.407 120.407 120.696 -0.289 RESID 49 (I): HA 3.598 3.598 3.790 -0.192 RESID 49 (I): CA 68.102 68.102 65.800 2.301 RESID 49 (I): H 8.783 8.783 8.519 0.264 RESID 50 (A): N 120.445 120.445 122.926 -2.481 RESID 50 (A): HA 4.070 4.070 4.076 -0.006 RESID 50 (A): CA 56.400 56.400 55.218 1.183 RESID 50 (A): CB 18.905 18.905 18.261 0.645 RESID 50 (A): H 8.182 8.182 8.423 -0.241 RESID 51 (Y): N 117.070 117.070 120.419 -3.349 RESID 51 (Y): HA 4.353 4.353 3.983 0.370 RESID 51 (Y): CA 62.353 62.353 62.581 -0.228 RESID 51 (Y): H 8.170 8.170 8.733 -0.563 RESID 52 (Y): N 118.548 118.548 116.493 2.055 RESID 52 (Y): HA 4.304 4.304 4.248 0.056 RESID 52 (Y): CA 63.808 63.808 61.739 2.069 RESID 52 (Y): H 9.079 9.079 8.537 0.542 RESID 53 (L): N 115.427 115.427 118.174 -2.747 RESID 53 (L): HA 4.536 4.536 4.086 0.450 RESID 53 (L): CA 55.044 55.044 56.335 -1.291 RESID 53 (L): H 8.417 8.417 8.489 -0.072 RESID 54 (N): N 122.105 122.105 112.924 9.181 RESID 54 (N): HA 4.449 4.449 4.361 0.088 RESID 54 (N): CA 54.691 54.691 53.907 0.784 RESID 54 (N): CB 38.631 38.631 37.303 1.329 RESID 54 (N): H 8.090 8.090 8.419 -0.329 RESID 55 (T): N 114.929 114.929 115.227 -0.298 RESID 55 (T): HA 4.933 4.933 4.811 0.122 RESID 55 (T): CA 60.962 60.962 59.217 1.745 RESID 55 (T): CB 75.743 75.743 70.727 5.016 RESID 55 (T): H 8.255 8.255 7.624 0.631 RESID 56 (P): HA 4.596 4.596 4.529 0.067 RESID 56 (P): CA 63.604 63.604 62.431 1.173 RESID 56 (P): CB 32.919 32.919 32.424 0.495 RESID 57 (L): HA 4.070 4.070 4.131 -0.061 RESID 57 (L): CA 60.622 60.622 58.679 1.943 RESID 58 (E): N 123.143 123.143 117.774 5.369 RESID 58 (E): HA 4.874 4.874 4.365 0.509 RESID 58 (E): CA 59.499 59.499 59.296 0.203 RESID 58 (E): H 9.365 9.365 8.647 0.718 RESID 59 (D): N 117.681 117.681 119.372 -1.691 RESID 59 (D): HA 4.623 4.623 4.436 0.187 RESID 59 (D): CA 56.462 56.462 56.498 -0.036 RESID 59 (D): CB 40.891 40.891 40.445 0.446 RESID 59 (D): H 8.014 8.014 8.200 -0.186 RESID 60 (I): N 119.519 119.519 113.478 6.041 RESID 60 (I): H 8.209 8.209 7.547 0.662 RESID 61 (F): N 115.960 115.960 119.687 -3.727 RESID 61 (F): H 8.532 8.532 8.379 0.153 RESID 62 (Q): N 116.724 116.724 124.857 -8.133 RESID 62 (Q): H 8.752 8.752 9.480 -0.728 RESID 63 (W): N 125.611 125.611 127.657 -2.046 RESID 63 (W): H 9.476 9.476 8.584 0.892 RESID 64 (Q): N 127.087 127.087 126.512 0.575 RESID 64 (Q): HA 4.179 4.179 4.359 -0.180 RESID 64 (Q): CA 52.402 52.402 52.020 0.382 RESID 64 (Q): CB 31.573 31.573 29.150 2.423 RESID 64 (Q): H 7.989 7.989 8.164 -0.175 RESID 65 (P): HA 4.682 4.682 3.624 1.058 RESID 65 (P): CA 62.514 62.514 63.174 -0.660 N HA C CA CB H RESID 3 (I): -18.188 0.199 ----- 1.351 1.938 1.179 RESID 4 (N): -1.755 ----- ----- ----- ----- 0.100 RESID 5 (N): 2.573 0.965 ----- -0.482 3.778 1.773 RESID 6 (L): -2.088 -0.085 ----- 2.410 ----- 1.296 RESID 7 (K): 0.207 -0.119 ----- 2.183 2.063 1.333 RESID 8 (L): -3.670 0.048 ----- 0.999 2.335 0.244 RESID 9 (I): 0.503 0.133 ----- -0.359 0.458 0.918 RESID 10 (R): -0.913 -0.026 ----- 2.214 -0.651 0.388 RESID 11 (E): -2.640 -0.053 ----- 1.544 0.981 -0.234 RESID 12 (K): 0.663 0.174 ----- 1.135 0.346 0.206 RESID 13 (K): 1.220 -0.055 ----- -0.019 -0.323 0.165 RESID 14 (K): -2.066 -0.012 ----- 0.984 -1.053 0.698 RESID 15 (I): -2.162 0.326 ----- 1.345 3.181 -0.930 RESID 16 (S): 2.387 0.035 ----- -0.160 ----- -0.230 RESID 17 (Q): -1.247 -0.340 ----- 3.470 1.715 0.673 RESID 18 (S): -4.145 ----- ----- ----- ----- 0.765 RESID 19 (E): 2.333 0.139 ----- 0.782 1.435 0.725 RESID 20 (L): -1.793 0.159 ----- 0.402 ----- 0.883 RESID 21 (A): -1.211 -0.167 ----- 1.308 -0.267 0.733 RESID 22 (A): -3.756 0.315 ----- 0.728 0.035 0.089 RESID 23 (L): 0.547 0.396 ----- 1.275 ----- -0.000 RESID 24 (L): 0.003 0.091 ----- -0.243 ----- -0.357 RESID 25 (E): 2.113 -0.039 ----- 0.780 0.287 0.148 RESID 26 (V): -2.499 0.446 ----- -0.212 ----- 0.449 RESID 27 (S): -2.213 0.169 ----- -1.266 -0.896 0.118 RESID 28 (R): -10.373 -0.208 ----- 0.585 -0.260 -0.723 RESID 29 (Q): 1.458 0.049 ----- 0.936 1.082 -0.032 RESID 30 (T): 5.077 0.392 ----- 3.041 -0.689 0.763 RESID 31 (I): -3.744 0.041 ----- -1.741 -0.786 -0.478 RESID 32 (N): -0.891 -0.218 ----- 2.072 2.576 -0.084 RESID 33 (G): 15.940 ----- ----- ----- ----- 0.388 RESID 34 (I): -0.172 0.390 ----- 1.089 0.990 0.039 RESID 35 (E): 3.591 -0.060 ----- 2.087 -0.083 0.613 RESID 36 (K): -3.019 0.481 ----- -2.905 -0.175 -0.541 RESID 37 (N): 3.442 0.045 ----- 2.165 -2.502 -0.141 RESID 38 (K): -7.027 0.392 ----- 0.755 0.911 0.535 RESID 39 (Y): -3.977 0.235 ----- -1.017 ----- -0.652 RESID 40 (N): 4.670 ----- ----- ----- 0.955 0.212 RESID 41 (P): ----- -0.690 ----- 1.024 0.166 ----- RESID 42 (S): 11.143 0.230 ----- -0.437 ----- -0.240 RESID 43 (L): -4.102 -0.015 ----- 0.552 ----- 0.613 RESID 44 (Q): -3.743 -0.414 ----- 2.051 0.580 0.456 RESID 45 (L): -1.049 -0.208 ----- -2.284 ----- 0.028 RESID 46 (A): -1.764 0.086 ----- 1.137 2.516 -0.281 RESID 47 (L): -2.020 0.359 ----- 0.374 ----- 0.154 RESID 48 (K): 0.665 -0.498 ----- 0.686 0.762 -0.020 RESID 49 (I): -0.289 -0.192 ----- 2.301 ----- 0.264 RESID 50 (A): -2.481 -0.006 ----- 1.183 0.645 -0.241 RESID 51 (Y): -3.349 0.370 ----- -0.228 ----- -0.563 RESID 52 (Y): 2.055 0.056 ----- 2.069 ----- 0.542 RESID 53 (L): -2.747 0.450 ----- -1.291 ----- -0.072 RESID 54 (N): 9.181 0.088 ----- 0.784 1.329 -0.329 RESID 55 (T): -0.298 0.122 ----- 1.745 5.016 0.631 RESID 56 (P): ----- 0.067 ----- 1.173 0.495 ----- RESID 57 (L): ----- -0.061 ----- 1.943 ----- ----- RESID 58 (E): 5.369 0.509 ----- 0.203 ----- 0.718 RESID 59 (D): -1.691 0.187 ----- -0.036 0.446 -0.186 RESID 60 (I): 6.041 ----- ----- ----- ----- 0.662 RESID 61 (F): -3.727 ----- ----- ----- ----- 0.153 RESID 62 (Q): -8.133 ----- ----- ----- ----- -0.728 RESID 63 (W): -2.046 ----- ----- ----- ----- 0.892 RESID 64 (Q): 0.575 -0.180 ----- 0.382 2.423 -0.175 RESID 65 (P): ----- 1.058 ----- -0.660 ----- ----- DATA CS_STAT_INFO N RMS: 4.838 ppm Count: 60 Average Difference: 0.543 +/- 4.848 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 55 Average Difference: -0.101 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 55 Average Difference: -0.726 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 39 Average Difference: -0.813 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 60 Average Difference: -0.243 +/- 0.571 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 120.341 2.861 RESID 2 (I): CB 40.032 40.032 40.654 -0.622 RESID 2 (I): H 9.148 9.148 8.124 1.024 RESID 3 (I): N 108.681 108.681 126.769 -18.088 RESID 3 (I): HA 4.430 4.430 4.275 0.155 RESID 3 (I): CA 60.911 60.911 59.280 1.631 RESID 3 (I): CB 39.555 39.555 37.798 1.757 RESID 3 (I): H 9.416 9.416 8.063 1.353 RESID 4 (N): N 123.966 123.966 126.586 -2.620 RESID 4 (N): H 9.081 9.081 8.807 0.274 RESID 5 (N): N 120.745 120.745 119.975 0.770 RESID 5 (N): HA 5.429 5.429 4.876 0.553 RESID 5 (N): CA 52.356 52.356 51.751 0.605 RESID 5 (N): CB 40.713 40.713 39.114 1.599 RESID 5 (N): H 9.369 9.369 9.009 0.360 RESID 6 (L): N 120.594 120.594 123.107 -2.513 RESID 6 (L): HA 3.766 3.766 3.761 0.005 RESID 6 (L): CA 60.599 60.599 58.323 2.276 RESID 6 (L): H 8.538 8.538 7.460 1.078 RESID 7 (K): N 118.177 118.177 117.634 0.543 RESID 7 (K): HA 3.908 3.908 4.062 -0.154 RESID 7 (K): CA 61.306 61.306 59.104 2.202 RESID 7 (K): CB 33.203 33.203 30.982 2.221 RESID 7 (K): H 8.940 8.940 8.286 0.654 RESID 8 (L): N 116.356 116.356 120.066 -3.710 RESID 8 (L): HA 4.172 4.172 4.143 0.029 RESID 8 (L): CA 58.290 58.290 56.430 1.860 RESID 8 (L): CB 42.928 42.928 40.999 1.929 RESID 8 (L): H 7.687 7.687 7.440 0.247 RESID 9 (I): N 119.134 119.134 118.889 0.245 RESID 9 (I): HA 3.813 3.813 3.548 0.265 RESID 9 (I): CA 63.858 63.858 65.419 -1.561 RESID 9 (I): CB 37.830 37.830 37.595 0.235 RESID 9 (I): H 8.225 8.225 7.287 0.938 RESID 10 (R): N 120.162 120.162 120.485 -0.323 RESID 10 (R): HA 3.879 3.879 3.914 -0.035 RESID 10 (R): CA 61.668 61.668 59.802 1.866 RESID 10 (R): CB 29.399 29.399 30.001 -0.602 RESID 10 (R): H 9.259 9.259 8.661 0.598 RESID 11 (E): N 115.878 115.878 118.046 -2.168 RESID 11 (E): HA 4.172 4.172 4.090 0.082 RESID 11 (E): CA 60.286 60.286 58.927 1.359 RESID 11 (E): CB 29.814 29.814 29.000 0.814 RESID 11 (E): H 8.703 8.703 8.455 0.248 RESID 12 (K): N 122.935 122.935 122.254 0.681 RESID 12 (K): HA 4.206 4.206 4.037 0.169 RESID 12 (K): CA 60.275 60.275 58.763 1.512 RESID 12 (K): CB 32.898 32.898 32.354 0.544 RESID 12 (K): H 8.256 8.256 8.020 0.236 RESID 13 (K): N 116.350 116.350 116.493 -0.143 RESID 13 (K): HA 4.296 4.296 4.446 -0.150 RESID 13 (K): CA 55.931 55.931 55.468 0.464 RESID 13 (K): CB 32.449 32.449 32.221 0.228 RESID 13 (K): H 7.813 7.813 7.843 -0.030 RESID 14 (K): N 115.317 115.317 115.248 0.069 RESID 14 (K): HA 3.963 3.963 3.910 0.053 RESID 14 (K): CA 57.788 57.788 56.711 1.077 RESID 14 (K): CB 29.048 29.048 29.409 -0.361 RESID 14 (K): H 8.068 8.068 7.689 0.379 RESID 15 (I): N 118.373 118.373 120.576 -2.203 RESID 15 (I): HA 4.612 4.612 4.305 0.307 RESID 15 (I): CA 60.058 60.058 58.508 1.550 RESID 15 (I): CB 41.796 41.796 37.907 3.889 RESID 15 (I): H 7.573 7.573 8.699 -1.126 RESID 16 (S): N 125.057 125.057 123.978 1.079 RESID 16 (S): HA 4.566 4.566 4.664 -0.098 RESID 16 (S): CA 57.781 57.781 58.209 -0.428 RESID 16 (S): H 9.457 9.457 9.490 -0.033 RESID 17 (Q): N 120.197 120.197 125.237 -5.040 RESID 17 (Q): HA 3.778 3.778 4.024 -0.246 RESID 17 (Q): CA 62.662 62.662 59.963 2.699 RESID 17 (Q): CB 29.661 29.661 28.080 1.581 RESID 17 (Q): H 9.544 9.544 9.079 0.465 RESID 18 (S): N 112.998 112.998 114.900 -1.902 RESID 18 (S): H 8.985 8.985 8.741 0.244 RESID 19 (E): N 124.112 124.112 121.827 2.285 RESID 19 (E): HA 4.106 4.106 4.128 -0.022 RESID 19 (E): CA 59.513 59.513 58.867 0.646 RESID 19 (E): CB 30.439 30.439 29.110 1.329 RESID 19 (E): H 8.349 8.349 8.270 0.079 RESID 20 (L): N 119.955 119.955 122.504 -2.549 RESID 20 (L): HA 4.126 4.126 4.288 -0.162 RESID 20 (L): CA 58.392 58.392 58.195 0.197 RESID 20 (L): H 8.321 8.321 8.678 -0.357 RESID 21 (A): N 119.830 119.830 121.871 -2.041 RESID 21 (A): HA 3.709 3.709 4.014 -0.305 RESID 21 (A): CA 56.272 56.272 55.131 1.141 RESID 21 (A): CB 17.735 17.735 18.219 -0.484 RESID 21 (A): H 8.595 8.595 8.879 -0.284 RESID 22 (A): N 117.258 117.258 121.098 -3.840 RESID 22 (A): HA 4.263 4.263 3.968 0.295 RESID 22 (A): CA 55.509 55.509 54.914 0.595 RESID 22 (A): CB 18.530 18.530 18.409 0.121 RESID 22 (A): H 7.818 7.818 7.824 -0.006 RESID 23 (L): N 118.586 118.586 117.486 1.100 RESID 23 (L): HA 3.960 3.960 3.871 0.089 RESID 23 (L): CA 58.000 58.000 56.727 1.273 RESID 23 (L): H 7.537 7.537 7.311 0.226 RESID 24 (L): N 114.488 114.488 114.705 -0.217 RESID 24 (L): HA 4.263 4.263 4.262 0.001 RESID 24 (L): CA 55.694 55.694 56.116 -0.422 RESID 24 (L): H 7.448 7.448 7.377 0.071 RESID 25 (E): N 114.895 114.895 112.970 1.925 RESID 25 (E): HA 3.965 3.965 4.019 -0.054 RESID 25 (E): CA 58.048 58.048 57.394 0.654 RESID 25 (E): CB 27.893 27.893 27.424 0.469 RESID 25 (E): H 8.028 8.028 7.891 0.137 RESID 26 (V): N 109.697 109.697 113.228 -3.531 RESID 26 (V): HA 4.873 4.873 4.538 0.335 RESID 26 (V): CA 59.181 59.181 59.966 -0.785 RESID 26 (V): H 7.990 7.990 7.562 0.428 RESID 27 (S): N 114.369 114.369 116.342 -1.973 RESID 27 (S): HA 4.643 4.643 4.523 0.120 RESID 27 (S): CA 57.345 57.345 58.456 -1.111 RESID 27 (S): CB 63.110 63.110 64.143 -1.033 RESID 27 (S): H 8.633 8.633 8.344 0.289 RESID 28 (R): N 115.276 115.276 125.805 -10.529 RESID 28 (R): HA 3.728 3.728 3.979 -0.251 RESID 28 (R): CA 60.758 60.758 59.938 0.820 RESID 28 (R): CB 29.950 29.950 30.117 -0.167 RESID 28 (R): H 8.236 8.236 8.973 -0.737 RESID 29 (Q): N 117.309 117.309 117.429 -0.120 RESID 29 (Q): HA 4.153 4.153 4.128 0.025 RESID 29 (Q): CA 60.013 60.013 59.475 0.538 RESID 29 (Q): CB 28.468 28.468 27.847 0.621 RESID 29 (Q): H 8.835 8.835 8.953 -0.118 RESID 30 (T): N 119.984 119.984 112.612 7.372 RESID 30 (T): HA 4.418 4.418 4.108 0.310 RESID 30 (T): CA 68.600 68.600 65.897 2.703 RESID 30 (T): CB 67.556 67.556 68.417 -0.861 RESID 30 (T): H 8.136 8.136 8.027 0.109 RESID 31 (I): N 118.828 118.828 123.181 -4.353 RESID 31 (I): HA 3.785 3.785 3.803 -0.018 RESID 31 (I): CA 61.929 61.929 63.943 -2.014 RESID 31 (I): CB 35.977 35.977 36.737 -0.760 RESID 31 (I): H 7.162 7.162 7.747 -0.585 RESID 32 (N): N 118.028 118.028 118.387 -0.359 RESID 32 (N): HA 4.330 4.330 4.728 -0.398 RESID 32 (N): CA 58.195 58.195 56.061 2.134 RESID 32 (N): CB 40.145 40.145 37.453 2.692 RESID 32 (N): H 8.668 8.668 8.733 -0.065 RESID 33 (G): N 124.941 124.941 109.369 15.572 RESID 33 (G): H 8.656 8.656 7.739 0.917 RESID 34 (I): N 122.198 122.198 124.106 -1.908 RESID 34 (I): HA 4.284 4.284 3.777 0.507 RESID 34 (I): CA 65.540 65.540 64.617 0.923 RESID 34 (I): CB 39.186 39.186 38.046 1.140 RESID 34 (I): H 8.205 8.205 8.474 -0.269 RESID 35 (E): N 120.651 120.651 117.815 2.836 RESID 35 (E): HA 4.213 4.213 4.010 0.203 RESID 35 (E): CA 60.592 60.592 58.730 1.862 RESID 35 (E): CB 29.752 29.752 29.291 0.461 RESID 35 (E): H 8.592 8.592 8.454 0.138 RESID 36 (K): N 115.995 115.995 117.734 -1.739 RESID 36 (K): HA 4.502 4.502 4.071 0.431 RESID 36 (K): CA 56.284 56.284 58.814 -2.530 RESID 36 (K): CB 32.839 32.839 33.404 -0.565 RESID 36 (K): H 8.111 8.111 7.431 0.679 RESID 37 (N): N 114.563 114.563 108.664 5.899 RESID 37 (N): HA 4.748 4.748 4.815 -0.067 RESID 37 (N): CA 55.688 55.688 52.784 2.904 RESID 37 (N): CB 37.804 37.804 38.935 -1.131 RESID 37 (N): H 8.223 8.223 8.221 0.002 RESID 38 (K): N 115.051 115.051 122.107 -7.056 RESID 38 (K): HA 4.421 4.421 3.926 0.495 RESID 38 (K): CA 56.996 56.996 55.962 1.034 RESID 38 (K): CB 34.136 34.136 33.167 0.969 RESID 38 (K): H 8.734 8.734 8.176 0.558 RESID 39 (Y): N 116.976 116.976 120.701 -3.725 RESID 39 (Y): HA 4.609 4.609 4.221 0.388 RESID 39 (Y): CA 56.377 56.377 57.597 -1.220 RESID 39 (Y): H 7.089 7.089 7.709 -0.620 RESID 40 (N): N 123.607 123.607 122.176 1.431 RESID 40 (N): CB 39.376 39.376 38.654 0.722 RESID 40 (N): H 8.862 8.862 8.575 0.287 RESID 41 (P): HA 3.789 3.789 4.486 -0.697 RESID 41 (P): CA 63.470 63.470 62.561 0.909 RESID 41 (P): CB 32.461 32.461 32.440 0.021 RESID 42 (S): N 125.650 125.650 115.355 10.295 RESID 42 (S): HA 4.556 4.556 4.268 0.288 RESID 42 (S): CA 58.198 58.198 58.223 -0.025 RESID 42 (S): H 8.056 8.056 8.194 -0.138 RESID 43 (L): N 120.689 120.689 124.155 -3.466 RESID 43 (L): HA 3.913 3.913 3.949 -0.036 RESID 43 (L): CA 59.245 59.245 58.705 0.540 RESID 43 (L): H 9.296 9.296 8.730 0.566 RESID 44 (Q): N 115.960 115.960 118.925 -2.965 RESID 44 (Q): HA 3.697 3.697 4.128 -0.431 RESID 44 (Q): CA 60.872 60.872 58.748 2.124 RESID 44 (Q): CB 29.150 29.150 28.444 0.706 RESID 44 (Q): H 8.915 8.915 8.532 0.383 RESID 45 (L): N 119.431 119.431 120.522 -1.091 RESID 45 (L): HA 3.892 3.892 4.096 -0.204 RESID 45 (L): CA 55.524 55.524 57.779 -2.255 RESID 45 (L): H 8.093 8.093 8.078 0.015 RESID 46 (A): N 120.497 120.497 122.328 -1.831 RESID 46 (A): HA 4.034 4.034 4.088 -0.054 RESID 46 (A): CA 56.501 56.501 55.407 1.094 RESID 46 (A): CB 20.653 20.653 18.118 2.535 RESID 46 (A): H 8.512 8.512 8.670 -0.158 RESID 47 (L): N 116.461 116.461 118.971 -2.510 RESID 47 (L): HA 4.214 4.214 3.862 0.352 RESID 47 (L): CA 58.401 58.401 58.120 0.281 RESID 47 (L): H 8.675 8.675 8.231 0.444 RESID 48 (K): N 120.970 120.970 120.040 0.930 RESID 48 (K): HA 3.580 3.580 4.195 -0.615 RESID 48 (K): CA 60.727 60.727 59.955 0.772 RESID 48 (K): CB 33.168 33.168 32.475 0.693 RESID 48 (K): H 8.053 8.053 8.498 -0.445 RESID 49 (I): N 120.407 120.407 119.744 0.663 RESID 49 (I): HA 3.598 3.598 3.755 -0.157 RESID 49 (I): CA 68.102 68.102 64.928 3.174 RESID 49 (I): H 8.783 8.783 8.448 0.335 RESID 50 (A): N 120.445 120.445 121.817 -1.372 RESID 50 (A): HA 4.070 4.070 4.015 0.055 RESID 50 (A): CA 56.400 56.400 54.761 1.639 RESID 50 (A): CB 18.905 18.905 18.614 0.291 RESID 50 (A): H 8.182 8.182 8.412 -0.231 RESID 51 (Y): N 117.070 117.070 120.710 -3.640 RESID 51 (Y): HA 4.353 4.353 4.102 0.251 RESID 51 (Y): CA 62.353 62.353 62.158 0.195 RESID 51 (Y): H 8.170 8.170 8.832 -0.662 RESID 52 (Y): N 118.548 118.548 113.942 4.606 RESID 52 (Y): HA 4.304 4.304 4.184 0.120 RESID 52 (Y): CA 63.808 63.808 59.041 4.767 RESID 52 (Y): H 9.079 9.079 7.545 1.534 RESID 53 (L): N 115.427 115.427 119.267 -3.840 RESID 53 (L): HA 4.536 4.536 3.856 0.680 RESID 53 (L): CA 55.044 55.044 55.378 -0.334 RESID 53 (L): H 8.417 8.417 6.993 1.424 RESID 54 (N): N 122.105 122.105 115.119 6.986 RESID 54 (N): HA 4.449 4.449 4.312 0.137 RESID 54 (N): CA 54.691 54.691 54.485 0.206 RESID 54 (N): CB 38.631 38.631 36.417 2.214 RESID 54 (N): H 8.090 8.090 8.189 -0.099 RESID 55 (T): N 114.929 114.929 115.163 -0.234 RESID 55 (T): HA 4.933 4.933 4.660 0.273 RESID 55 (T): CA 60.962 60.962 59.582 1.380 RESID 55 (T): CB 75.743 75.743 71.592 4.151 RESID 55 (T): H 8.255 8.255 7.672 0.583 RESID 56 (P): HA 4.596 4.596 4.546 0.050 RESID 56 (P): CA 63.604 63.604 62.738 0.866 RESID 56 (P): CB 32.919 32.919 32.310 0.609 RESID 57 (L): HA 4.070 4.070 4.122 -0.052 RESID 57 (L): CA 60.622 60.622 58.541 2.081 RESID 58 (E): N 123.143 123.143 118.218 4.925 RESID 58 (E): HA 4.874 4.874 4.558 0.316 RESID 58 (E): CA 59.499 59.499 59.383 0.116 RESID 58 (E): H 9.365 9.365 8.974 0.391 RESID 59 (D): N 117.681 117.681 119.931 -2.250 RESID 59 (D): HA 4.623 4.623 4.427 0.196 RESID 59 (D): CA 56.462 56.462 56.532 -0.070 RESID 59 (D): CB 40.891 40.891 40.873 0.018 RESID 59 (D): H 8.014 8.014 7.617 0.397 RESID 60 (I): N 119.519 119.519 112.616 6.903 RESID 60 (I): H 8.209 8.209 7.337 0.872 RESID 61 (F): N 115.960 115.960 119.241 -3.281 RESID 61 (F): H 8.532 8.532 8.662 -0.130 RESID 62 (Q): N 116.724 116.724 123.695 -6.971 RESID 62 (Q): H 8.752 8.752 8.781 -0.029 RESID 63 (W): N 125.611 125.611 125.986 -0.375 RESID 63 (W): H 9.476 9.476 8.875 0.601 RESID 64 (Q): N 127.087 127.087 122.313 4.774 RESID 64 (Q): HA 4.179 4.179 4.609 -0.430 RESID 64 (Q): CA 52.402 52.402 54.218 -1.817 RESID 64 (Q): CB 31.573 31.573 29.126 2.447 RESID 64 (Q): H 7.989 7.989 8.169 -0.180 RESID 65 (P): HA 4.682 4.682 4.309 0.373 RESID 65 (P): CA 62.514 62.514 64.545 -2.031 N HA C CA CB H RESID 3 (I): -18.088 0.155 ----- 1.631 1.757 1.353 RESID 4 (N): -2.620 ----- ----- ----- ----- 0.274 RESID 5 (N): 0.770 0.553 ----- 0.605 1.599 0.360 RESID 6 (L): -2.513 0.005 ----- 2.276 ----- 1.078 RESID 7 (K): 0.543 -0.154 ----- 2.202 2.221 0.654 RESID 8 (L): -3.710 0.029 ----- 1.860 1.929 0.247 RESID 9 (I): 0.245 0.265 ----- -1.561 0.235 0.938 RESID 10 (R): -0.323 -0.035 ----- 1.866 -0.602 0.598 RESID 11 (E): -2.168 0.082 ----- 1.359 0.814 0.248 RESID 12 (K): 0.681 0.169 ----- 1.512 0.544 0.236 RESID 13 (K): -0.143 -0.150 ----- 0.464 0.228 -0.030 RESID 14 (K): 0.069 0.053 ----- 1.077 -0.361 0.379 RESID 15 (I): -2.203 0.307 ----- 1.550 3.889 -1.126 RESID 16 (S): 1.079 -0.098 ----- -0.428 ----- -0.033 RESID 17 (Q): -5.040 -0.246 ----- 2.699 1.581 0.465 RESID 18 (S): -1.902 ----- ----- ----- ----- 0.244 RESID 19 (E): 2.285 -0.022 ----- 0.646 1.329 0.079 RESID 20 (L): -2.549 -0.162 ----- 0.197 ----- -0.357 RESID 21 (A): -2.041 -0.305 ----- 1.141 -0.484 -0.284 RESID 22 (A): -3.840 0.295 ----- 0.595 0.121 -0.006 RESID 23 (L): 1.100 0.089 ----- 1.273 ----- 0.226 RESID 24 (L): -0.217 0.001 ----- -0.422 ----- 0.071 RESID 25 (E): 1.925 -0.054 ----- 0.654 0.469 0.137 RESID 26 (V): -3.531 0.335 ----- -0.785 ----- 0.428 RESID 27 (S): -1.973 0.120 ----- -1.111 -1.033 0.289 RESID 28 (R): -10.529 -0.251 ----- 0.820 -0.167 -0.737 RESID 29 (Q): -0.120 0.025 ----- 0.538 0.621 -0.118 RESID 30 (T): 7.372 0.310 ----- 2.703 -0.861 0.109 RESID 31 (I): -4.353 -0.018 ----- -2.014 -0.760 -0.585 RESID 32 (N): -0.359 -0.398 ----- 2.134 2.692 -0.065 RESID 33 (G): 15.572 ----- ----- ----- ----- 0.917 RESID 34 (I): -1.908 0.507 ----- 0.923 1.140 -0.269 RESID 35 (E): 2.836 0.203 ----- 1.862 0.461 0.138 RESID 36 (K): -1.739 0.431 ----- -2.530 -0.565 0.679 RESID 37 (N): 5.899 -0.067 ----- 2.904 -1.131 0.002 RESID 38 (K): -7.056 0.495 ----- 1.034 0.969 0.558 RESID 39 (Y): -3.725 0.388 ----- -1.220 ----- -0.620 RESID 40 (N): 1.431 ----- ----- ----- 0.722 0.287 RESID 41 (P): ----- -0.697 ----- 0.909 0.021 ----- RESID 42 (S): 10.295 0.288 ----- -0.025 ----- -0.138 RESID 43 (L): -3.466 -0.036 ----- 0.540 ----- 0.566 RESID 44 (Q): -2.965 -0.431 ----- 2.124 0.706 0.383 RESID 45 (L): -1.091 -0.204 ----- -2.255 ----- 0.015 RESID 46 (A): -1.831 -0.054 ----- 1.094 2.535 -0.158 RESID 47 (L): -2.510 0.352 ----- 0.281 ----- 0.444 RESID 48 (K): 0.930 -0.615 ----- 0.772 0.693 -0.445 RESID 49 (I): 0.663 -0.157 ----- 3.174 ----- 0.335 RESID 50 (A): -1.372 0.055 ----- 1.639 0.291 -0.231 RESID 51 (Y): -3.640 0.251 ----- 0.195 ----- -0.662 RESID 52 (Y): 4.606 0.120 ----- 4.767 ----- 1.534 RESID 53 (L): -3.840 0.680 ----- -0.334 ----- 1.424 RESID 54 (N): 6.986 0.137 ----- 0.206 2.214 -0.099 RESID 55 (T): -0.234 0.273 ----- 1.380 4.151 0.583 RESID 56 (P): ----- 0.050 ----- 0.866 0.609 ----- RESID 57 (L): ----- -0.052 ----- 2.081 ----- ----- RESID 58 (E): 4.925 0.316 ----- 0.116 ----- 0.391 RESID 59 (D): -2.250 0.196 ----- -0.070 0.018 0.397 RESID 60 (I): 6.903 ----- ----- ----- ----- 0.872 RESID 61 (F): -3.281 ----- ----- ----- ----- -0.130 RESID 62 (Q): -6.971 ----- ----- ----- ----- -0.029 RESID 63 (W): -0.375 ----- ----- ----- ----- 0.601 RESID 64 (Q): 4.774 -0.430 ----- -1.817 2.447 -0.180 RESID 65 (P): ----- 0.373 ----- -2.031 ----- ----- DATA CS_STAT_INFO N RMS: 4.823 ppm Count: 60 Average Difference: 0.529 +/- 4.834 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 55 Average Difference: -0.059 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 55 Average Difference: -0.729 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 39 Average Difference: -0.780 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 60 Average Difference: -0.221 +/- 0.524 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 119.884 3.318 RESID 2 (I): CB 40.032 40.032 40.145 -0.112 RESID 2 (I): H 9.148 9.148 7.615 1.533 RESID 3 (I): N 108.681 108.681 128.150 -19.469 RESID 3 (I): HA 4.430 4.430 4.267 0.163 RESID 3 (I): CA 60.911 60.911 59.131 1.780 RESID 3 (I): CB 39.555 39.555 37.411 2.144 RESID 3 (I): H 9.416 9.416 7.979 1.437 RESID 4 (N): N 123.966 123.966 126.481 -2.515 RESID 4 (N): H 9.081 9.081 8.853 0.228 RESID 5 (N): N 120.745 120.745 125.495 -4.750 RESID 5 (N): HA 5.429 5.429 5.041 0.388 RESID 5 (N): CA 52.356 52.356 52.012 0.344 RESID 5 (N): CB 40.713 40.713 38.967 1.746 RESID 5 (N): H 9.369 9.369 9.252 0.117 RESID 6 (L): N 120.594 120.594 123.979 -3.385 RESID 6 (L): HA 3.766 3.766 3.878 -0.112 RESID 6 (L): CA 60.599 60.599 58.785 1.814 RESID 6 (L): H 8.538 8.538 7.762 0.776 RESID 7 (K): N 118.177 118.177 119.251 -1.074 RESID 7 (K): HA 3.908 3.908 3.909 -0.001 RESID 7 (K): CA 61.306 61.306 59.455 1.851 RESID 7 (K): CB 33.203 33.203 30.816 2.387 RESID 7 (K): H 8.940 8.940 8.521 0.419 RESID 8 (L): N 116.356 116.356 119.740 -3.384 RESID 8 (L): HA 4.172 4.172 4.092 0.080 RESID 8 (L): CA 58.290 58.290 56.414 1.876 RESID 8 (L): CB 42.928 42.928 40.833 2.095 RESID 8 (L): H 7.687 7.687 7.959 -0.272 RESID 9 (I): N 119.134 119.134 118.902 0.232 RESID 9 (I): HA 3.813 3.813 3.506 0.307 RESID 9 (I): CA 63.858 63.858 65.843 -1.985 RESID 9 (I): CB 37.830 37.830 37.653 0.177 RESID 9 (I): H 8.225 8.225 7.848 0.377 RESID 10 (R): N 120.162 120.162 120.558 -0.396 RESID 10 (R): HA 3.879 3.879 3.934 -0.055 RESID 10 (R): CA 61.668 61.668 59.787 1.881 RESID 10 (R): CB 29.399 29.399 30.078 -0.679 RESID 10 (R): H 9.259 9.259 8.841 0.418 RESID 11 (E): N 115.878 115.878 118.584 -2.706 RESID 11 (E): HA 4.172 4.172 4.103 0.069 RESID 11 (E): CA 60.286 60.286 59.068 1.218 RESID 11 (E): CB 29.814 29.814 28.867 0.947 RESID 11 (E): H 8.703 8.703 8.952 -0.249 RESID 12 (K): N 122.935 122.935 122.121 0.814 RESID 12 (K): HA 4.206 4.206 4.017 0.189 RESID 12 (K): CA 60.275 60.275 59.114 1.161 RESID 12 (K): CB 32.898 32.898 32.539 0.359 RESID 12 (K): H 8.256 8.256 8.258 -0.002 RESID 13 (K): N 116.350 116.350 114.771 1.579 RESID 13 (K): HA 4.296 4.296 4.381 -0.085 RESID 13 (K): CA 55.931 55.931 55.597 0.334 RESID 13 (K): CB 32.449 32.449 32.696 -0.247 RESID 13 (K): H 7.813 7.813 7.662 0.151 RESID 14 (K): N 115.317 115.317 116.747 -1.430 RESID 14 (K): HA 3.963 3.963 3.938 0.025 RESID 14 (K): CA 57.788 57.788 56.653 1.135 RESID 14 (K): CB 29.048 29.048 29.773 -0.725 RESID 14 (K): H 8.068 8.068 7.567 0.501 RESID 15 (I): N 118.373 118.373 121.584 -3.211 RESID 15 (I): HA 4.612 4.612 4.224 0.388 RESID 15 (I): CA 60.058 60.058 59.068 0.990 RESID 15 (I): CB 41.796 41.796 38.217 3.579 RESID 15 (I): H 7.573 7.573 8.707 -1.134 RESID 16 (S): N 125.057 125.057 125.033 0.024 RESID 16 (S): HA 4.566 4.566 4.429 0.137 RESID 16 (S): CA 57.781 57.781 58.391 -0.610 RESID 16 (S): H 9.457 9.457 8.663 0.794 RESID 17 (Q): N 120.197 120.197 123.703 -3.506 RESID 17 (Q): HA 3.778 3.778 4.097 -0.319 RESID 17 (Q): CA 62.662 62.662 59.290 3.372 RESID 17 (Q): CB 29.661 29.661 28.267 1.393 RESID 17 (Q): H 9.544 9.544 9.011 0.533 RESID 18 (S): N 112.998 112.998 115.148 -2.150 RESID 18 (S): H 8.985 8.985 8.692 0.293 RESID 19 (E): N 124.112 124.112 121.483 2.629 RESID 19 (E): HA 4.106 4.106 4.133 -0.027 RESID 19 (E): CA 59.513 59.513 58.861 0.652 RESID 19 (E): CB 30.439 30.439 28.826 1.613 RESID 19 (E): H 8.349 8.349 8.588 -0.239 RESID 20 (L): N 119.955 119.955 122.375 -2.420 RESID 20 (L): HA 4.126 4.126 4.032 0.094 RESID 20 (L): CA 58.392 58.392 58.178 0.214 RESID 20 (L): H 8.321 8.321 7.713 0.608 RESID 21 (A): N 119.830 119.830 120.947 -1.117 RESID 21 (A): HA 3.709 3.709 3.957 -0.248 RESID 21 (A): CA 56.272 56.272 55.071 1.201 RESID 21 (A): CB 17.735 17.735 18.063 -0.328 RESID 21 (A): H 8.595 8.595 8.314 0.281 RESID 22 (A): N 117.258 117.258 121.554 -4.296 RESID 22 (A): HA 4.263 4.263 4.020 0.243 RESID 22 (A): CA 55.509 55.509 54.806 0.703 RESID 22 (A): CB 18.530 18.530 18.521 0.009 RESID 22 (A): H 7.818 7.818 7.822 -0.004 RESID 23 (L): N 118.586 118.586 118.372 0.214 RESID 23 (L): HA 3.960 3.960 3.880 0.080 RESID 23 (L): CA 58.000 58.000 57.380 0.620 RESID 23 (L): H 7.537 7.537 8.200 -0.663 RESID 24 (L): N 114.488 114.488 115.480 -0.992 RESID 24 (L): HA 4.263 4.263 4.279 -0.016 RESID 24 (L): CA 55.694 55.694 56.651 -0.957 RESID 24 (L): H 7.448 7.448 8.325 -0.877 RESID 25 (E): N 114.895 114.895 114.109 0.786 RESID 25 (E): HA 3.965 3.965 4.035 -0.070 RESID 25 (E): CA 58.048 58.048 57.183 0.865 RESID 25 (E): CB 27.893 27.893 27.484 0.409 RESID 25 (E): H 8.028 8.028 8.467 -0.439 RESID 26 (V): N 109.697 109.697 112.903 -3.206 RESID 26 (V): HA 4.873 4.873 4.562 0.311 RESID 26 (V): CA 59.181 59.181 59.280 -0.099 RESID 26 (V): H 7.990 7.990 7.743 0.247 RESID 27 (S): N 114.369 114.369 116.755 -2.386 RESID 27 (S): HA 4.643 4.643 4.530 0.113 RESID 27 (S): CA 57.345 57.345 59.039 -1.694 RESID 27 (S): CB 63.110 63.110 63.932 -0.822 RESID 27 (S): H 8.633 8.633 8.654 -0.021 RESID 28 (R): N 115.276 115.276 126.494 -11.218 RESID 28 (R): HA 3.728 3.728 3.946 -0.218 RESID 28 (R): CA 60.758 60.758 60.291 0.467 RESID 28 (R): CB 29.950 29.950 30.227 -0.277 RESID 28 (R): H 8.236 8.236 8.917 -0.681 RESID 29 (Q): N 117.309 117.309 117.452 -0.143 RESID 29 (Q): HA 4.153 4.153 4.183 -0.030 RESID 29 (Q): CA 60.013 60.013 59.176 0.837 RESID 29 (Q): CB 28.468 28.468 27.914 0.554 RESID 29 (Q): H 8.835 8.835 8.788 0.047 RESID 30 (T): N 119.984 119.984 115.114 4.870 RESID 30 (T): HA 4.418 4.418 4.019 0.399 RESID 30 (T): CA 68.600 68.600 66.378 2.222 RESID 30 (T): CB 67.556 67.556 68.273 -0.717 RESID 30 (T): H 8.136 8.136 7.569 0.567 RESID 31 (I): N 118.828 118.828 121.615 -2.787 RESID 31 (I): HA 3.785 3.785 3.796 -0.011 RESID 31 (I): CA 61.929 61.929 63.941 -2.012 RESID 31 (I): CB 35.977 35.977 37.004 -1.027 RESID 31 (I): H 7.162 7.162 7.456 -0.294 RESID 32 (N): N 118.028 118.028 116.849 1.179 RESID 32 (N): HA 4.330 4.330 4.972 -0.642 RESID 32 (N): CA 58.195 58.195 54.779 3.416 RESID 32 (N): CB 40.145 40.145 37.667 2.478 RESID 32 (N): H 8.668 8.668 8.832 -0.164 RESID 33 (G): N 124.941 124.941 109.677 15.264 RESID 33 (G): H 8.656 8.656 7.879 0.777 RESID 34 (I): N 122.198 122.198 123.452 -1.254 RESID 34 (I): HA 4.284 4.284 3.774 0.510 RESID 34 (I): CA 65.540 65.540 64.396 1.144 RESID 34 (I): CB 39.186 39.186 38.051 1.135 RESID 34 (I): H 8.205 8.205 8.281 -0.076 RESID 35 (E): N 120.651 120.651 117.998 2.653 RESID 35 (E): HA 4.213 4.213 4.047 0.166 RESID 35 (E): CA 60.592 60.592 59.477 1.115 RESID 35 (E): CB 29.752 29.752 29.096 0.656 RESID 35 (E): H 8.592 8.592 7.797 0.795 RESID 36 (K): N 115.995 115.995 119.737 -3.742 RESID 36 (K): HA 4.502 4.502 4.067 0.435 RESID 36 (K): CA 56.284 56.284 58.998 -2.714 RESID 36 (K): CB 32.839 32.839 32.788 0.051 RESID 36 (K): H 8.111 8.111 8.229 -0.118 RESID 37 (N): N 114.563 114.563 110.324 4.239 RESID 37 (N): HA 4.748 4.748 4.627 0.121 RESID 37 (N): CA 55.688 55.688 53.590 2.098 RESID 37 (N): CB 37.804 37.804 39.403 -1.599 RESID 37 (N): H 8.223 8.223 8.480 -0.257 RESID 38 (K): N 115.051 115.051 122.435 -7.384 RESID 38 (K): HA 4.421 4.421 3.862 0.559 RESID 38 (K): CA 56.996 56.996 56.400 0.596 RESID 38 (K): CB 34.136 34.136 32.799 1.337 RESID 38 (K): H 8.734 8.734 8.203 0.531 RESID 39 (Y): N 116.976 116.976 121.313 -4.337 RESID 39 (Y): HA 4.609 4.609 4.279 0.330 RESID 39 (Y): CA 56.377 56.377 57.707 -1.330 RESID 39 (Y): H 7.089 7.089 7.643 -0.554 RESID 40 (N): N 123.607 123.607 121.114 2.493 RESID 40 (N): CB 39.376 39.376 38.711 0.666 RESID 40 (N): H 8.862 8.862 8.438 0.424 RESID 41 (P): HA 3.789 3.789 4.493 -0.704 RESID 41 (P): CA 63.470 63.470 62.870 0.600 RESID 41 (P): CB 32.461 32.461 32.181 0.280 RESID 42 (S): N 125.650 125.650 115.807 9.843 RESID 42 (S): HA 4.556 4.556 4.338 0.218 RESID 42 (S): CA 58.198 58.198 57.742 0.456 RESID 42 (S): H 8.056 8.056 8.238 -0.182 RESID 43 (L): N 120.689 120.689 123.723 -3.034 RESID 43 (L): HA 3.913 3.913 3.941 -0.028 RESID 43 (L): CA 59.245 59.245 58.583 0.662 RESID 43 (L): H 9.296 9.296 8.727 0.569 RESID 44 (Q): N 115.960 115.960 120.132 -4.172 RESID 44 (Q): HA 3.697 3.697 4.088 -0.391 RESID 44 (Q): CA 60.872 60.872 58.780 2.092 RESID 44 (Q): CB 29.150 29.150 28.244 0.906 RESID 44 (Q): H 8.915 8.915 8.547 0.368 RESID 45 (L): N 119.431 119.431 120.911 -1.480 RESID 45 (L): HA 3.892 3.892 4.063 -0.171 RESID 45 (L): CA 55.524 55.524 57.700 -2.176 RESID 45 (L): H 8.093 8.093 7.999 0.094 RESID 46 (A): N 120.497 120.497 122.507 -2.010 RESID 46 (A): HA 4.034 4.034 4.224 -0.190 RESID 46 (A): CA 56.501 56.501 55.528 0.973 RESID 46 (A): CB 20.653 20.653 18.401 2.252 RESID 46 (A): H 8.512 8.512 8.813 -0.301 RESID 47 (L): N 116.461 116.461 118.714 -2.253 RESID 47 (L): HA 4.214 4.214 3.818 0.396 RESID 47 (L): CA 58.401 58.401 58.028 0.373 RESID 47 (L): H 8.675 8.675 8.740 -0.065 RESID 48 (K): N 120.970 120.970 119.903 1.067 RESID 48 (K): HA 3.580 3.580 3.169 0.411 RESID 48 (K): CA 60.727 60.727 59.389 1.338 RESID 48 (K): CB 33.168 33.168 31.949 1.219 RESID 48 (K): H 8.053 8.053 8.296 -0.243 RESID 49 (I): N 120.407 120.407 119.867 0.540 RESID 49 (I): HA 3.598 3.598 3.676 -0.078 RESID 49 (I): CA 68.102 68.102 64.997 3.105 RESID 49 (I): H 8.783 8.783 8.264 0.519 RESID 50 (A): N 120.445 120.445 123.537 -3.092 RESID 50 (A): HA 4.070 4.070 4.132 -0.062 RESID 50 (A): CA 56.400 56.400 55.094 1.306 RESID 50 (A): CB 18.905 18.905 18.516 0.389 RESID 50 (A): H 8.182 8.182 8.494 -0.312 RESID 51 (Y): N 117.070 117.070 117.749 -0.679 RESID 51 (Y): HA 4.353 4.353 4.249 0.104 RESID 51 (Y): CA 62.353 62.353 61.608 0.744 RESID 51 (Y): H 8.170 8.170 8.377 -0.207 RESID 52 (Y): N 118.548 118.548 116.647 1.901 RESID 52 (Y): HA 4.304 4.304 4.336 -0.032 RESID 52 (Y): CA 63.808 63.808 59.972 3.836 RESID 52 (Y): H 9.079 9.079 8.296 0.783 RESID 53 (L): N 115.427 115.427 113.009 2.418 RESID 53 (L): HA 4.536 4.536 4.636 -0.100 RESID 53 (L): CA 55.044 55.044 55.184 -0.140 RESID 53 (L): H 8.417 8.417 7.873 0.544 RESID 54 (N): N 122.105 122.105 116.461 5.644 RESID 54 (N): HA 4.449 4.449 4.356 0.093 RESID 54 (N): CA 54.691 54.691 54.466 0.225 RESID 54 (N): CB 38.631 38.631 36.081 2.550 RESID 54 (N): H 8.090 8.090 7.989 0.101 RESID 55 (T): N 114.929 114.929 115.607 -0.678 RESID 55 (T): HA 4.933 4.933 4.668 0.265 RESID 55 (T): CA 60.962 60.962 59.774 1.188 RESID 55 (T): CB 75.743 75.743 71.955 3.788 RESID 55 (T): H 8.255 8.255 8.457 -0.202 RESID 56 (P): HA 4.596 4.596 4.407 0.189 RESID 56 (P): CA 63.604 63.604 62.644 0.960 RESID 56 (P): CB 32.919 32.919 32.238 0.681 RESID 57 (L): HA 4.070 4.070 3.858 0.212 RESID 57 (L): CA 60.622 60.622 58.442 2.180 RESID 58 (E): N 123.143 123.143 118.506 4.637 RESID 58 (E): HA 4.874 4.874 3.741 1.133 RESID 58 (E): CA 59.499 59.499 59.021 0.478 RESID 58 (E): H 9.365 9.365 8.646 0.719 RESID 59 (D): N 117.681 117.681 118.264 -0.583 RESID 59 (D): HA 4.623 4.623 4.358 0.265 RESID 59 (D): CA 56.462 56.462 56.388 0.074 RESID 59 (D): CB 40.891 40.891 41.181 -0.290 RESID 59 (D): H 8.014 8.014 7.577 0.437 RESID 60 (I): N 119.519 119.519 114.249 5.270 RESID 60 (I): H 8.209 8.209 7.078 1.131 RESID 61 (F): N 115.960 115.960 118.430 -2.470 RESID 61 (F): H 8.532 8.532 8.067 0.465 RESID 62 (Q): N 116.724 116.724 121.368 -4.644 RESID 62 (Q): H 8.752 8.752 8.089 0.663 RESID 63 (W): N 125.611 125.611 120.996 4.615 RESID 63 (W): H 9.476 9.476 8.351 1.125 RESID 64 (Q): N 127.087 127.087 119.198 7.889 RESID 64 (Q): HA 4.179 4.179 4.959 -0.780 RESID 64 (Q): CA 52.402 52.402 52.687 -0.284 RESID 64 (Q): CB 31.573 31.573 30.034 1.539 RESID 64 (Q): H 7.989 7.989 8.513 -0.524 RESID 65 (P): HA 4.682 4.682 4.362 0.320 RESID 65 (P): CA 62.514 62.514 63.846 -1.332 N HA C CA CB H RESID 3 (I): -19.469 0.163 ----- 1.780 2.144 1.437 RESID 4 (N): -2.515 ----- ----- ----- ----- 0.228 RESID 5 (N): -4.750 0.388 ----- 0.344 1.746 0.117 RESID 6 (L): -3.385 -0.112 ----- 1.814 ----- 0.776 RESID 7 (K): -1.074 -0.001 ----- 1.851 2.387 0.419 RESID 8 (L): -3.384 0.080 ----- 1.876 2.095 -0.272 RESID 9 (I): 0.232 0.307 ----- -1.985 0.177 0.377 RESID 10 (R): -0.396 -0.055 ----- 1.881 -0.679 0.418 RESID 11 (E): -2.706 0.069 ----- 1.218 0.947 -0.249 RESID 12 (K): 0.814 0.189 ----- 1.161 0.359 -0.002 RESID 13 (K): 1.579 -0.085 ----- 0.334 -0.247 0.151 RESID 14 (K): -1.430 0.025 ----- 1.135 -0.725 0.501 RESID 15 (I): -3.211 0.388 ----- 0.990 3.579 -1.134 RESID 16 (S): 0.024 0.137 ----- -0.610 ----- 0.794 RESID 17 (Q): -3.506 -0.319 ----- 3.372 1.393 0.533 RESID 18 (S): -2.150 ----- ----- ----- ----- 0.293 RESID 19 (E): 2.629 -0.027 ----- 0.652 1.613 -0.239 RESID 20 (L): -2.420 0.094 ----- 0.214 ----- 0.608 RESID 21 (A): -1.117 -0.248 ----- 1.201 -0.328 0.281 RESID 22 (A): -4.296 0.243 ----- 0.703 0.009 -0.004 RESID 23 (L): 0.214 0.080 ----- 0.620 ----- -0.663 RESID 24 (L): -0.992 -0.016 ----- -0.957 ----- -0.877 RESID 25 (E): 0.786 -0.070 ----- 0.865 0.409 -0.439 RESID 26 (V): -3.206 0.311 ----- -0.099 ----- 0.247 RESID 27 (S): -2.386 0.113 ----- -1.694 -0.822 -0.021 RESID 28 (R): -11.218 -0.218 ----- 0.467 -0.277 -0.681 RESID 29 (Q): -0.143 -0.030 ----- 0.837 0.554 0.047 RESID 30 (T): 4.870 0.399 ----- 2.222 -0.717 0.567 RESID 31 (I): -2.787 -0.011 ----- -2.012 -1.027 -0.294 RESID 32 (N): 1.179 -0.642 ----- 3.416 2.478 -0.164 RESID 33 (G): 15.264 ----- ----- ----- ----- 0.777 RESID 34 (I): -1.254 0.510 ----- 1.144 1.135 -0.076 RESID 35 (E): 2.653 0.166 ----- 1.115 0.656 0.795 RESID 36 (K): -3.742 0.435 ----- -2.714 0.051 -0.118 RESID 37 (N): 4.239 0.121 ----- 2.098 -1.599 -0.257 RESID 38 (K): -7.384 0.559 ----- 0.596 1.337 0.531 RESID 39 (Y): -4.337 0.330 ----- -1.330 ----- -0.554 RESID 40 (N): 2.493 ----- ----- ----- 0.666 0.424 RESID 41 (P): ----- -0.704 ----- 0.600 0.280 ----- RESID 42 (S): 9.843 0.218 ----- 0.456 ----- -0.182 RESID 43 (L): -3.034 -0.028 ----- 0.662 ----- 0.569 RESID 44 (Q): -4.172 -0.391 ----- 2.092 0.906 0.368 RESID 45 (L): -1.480 -0.171 ----- -2.176 ----- 0.094 RESID 46 (A): -2.010 -0.190 ----- 0.973 2.252 -0.301 RESID 47 (L): -2.253 0.396 ----- 0.373 ----- -0.065 RESID 48 (K): 1.067 0.411 ----- 1.338 1.219 -0.243 RESID 49 (I): 0.540 -0.078 ----- 3.105 ----- 0.519 RESID 50 (A): -3.092 -0.062 ----- 1.306 0.389 -0.312 RESID 51 (Y): -0.679 0.104 ----- 0.744 ----- -0.207 RESID 52 (Y): 1.901 -0.032 ----- 3.836 ----- 0.783 RESID 53 (L): 2.418 -0.100 ----- -0.140 ----- 0.544 RESID 54 (N): 5.644 0.093 ----- 0.225 2.550 0.101 RESID 55 (T): -0.678 0.265 ----- 1.188 3.788 -0.202 RESID 56 (P): ----- 0.189 ----- 0.960 0.681 ----- RESID 57 (L): ----- 0.212 ----- 2.180 ----- ----- RESID 58 (E): 4.637 1.133 ----- 0.478 ----- 0.719 RESID 59 (D): -0.583 0.265 ----- 0.074 -0.290 0.437 RESID 60 (I): 5.270 ----- ----- ----- ----- 1.131 RESID 61 (F): -2.470 ----- ----- ----- ----- 0.465 RESID 62 (Q): -4.644 ----- ----- ----- ----- 0.663 RESID 63 (W): 4.615 ----- ----- ----- ----- 1.125 RESID 64 (Q): 7.889 -0.780 ----- -0.284 1.539 -0.524 RESID 65 (P): ----- 0.320 ----- -1.332 ----- ----- DATA CS_STAT_INFO N RMS: 4.820 ppm Count: 60 Average Difference: 0.571 +/- 4.826 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 55 Average Difference: -0.079 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.550 ppm Count: 55 Average Difference: -0.712 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 39 Average Difference: -0.782 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 60 Average Difference: -0.188 +/- 0.542 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.115 1.087 RESID 2 (I): CB 40.032 40.032 38.561 1.471 RESID 2 (I): H 9.148 9.148 7.712 1.436 RESID 3 (I): N 108.681 108.681 125.013 -16.332 RESID 3 (I): HA 4.430 4.430 3.977 0.453 RESID 3 (I): CA 60.911 60.911 61.546 -0.635 RESID 3 (I): CB 39.555 39.555 38.345 1.210 RESID 3 (I): H 9.416 9.416 8.839 0.577 RESID 4 (N): N 123.966 123.966 112.356 11.610 RESID 4 (N): H 9.081 9.081 8.631 0.450 RESID 5 (N): N 120.745 120.745 116.013 4.732 RESID 5 (N): HA 5.429 5.429 4.565 0.864 RESID 5 (N): CA 52.356 52.356 52.864 -0.508 RESID 5 (N): CB 40.713 40.713 37.336 3.377 RESID 5 (N): H 9.369 9.369 8.275 1.094 RESID 6 (L): N 120.594 120.594 123.486 -2.892 RESID 6 (L): HA 3.766 3.766 4.037 -0.271 RESID 6 (L): CA 60.599 60.599 57.182 3.417 RESID 6 (L): H 8.538 8.538 8.301 0.237 RESID 7 (K): N 118.177 118.177 117.919 0.258 RESID 7 (K): HA 3.908 3.908 4.071 -0.163 RESID 7 (K): CA 61.306 61.306 59.131 2.175 RESID 7 (K): CB 33.203 33.203 31.186 2.017 RESID 7 (K): H 8.940 8.940 8.167 0.773 RESID 8 (L): N 116.356 116.356 119.346 -2.990 RESID 8 (L): HA 4.172 4.172 4.143 0.029 RESID 8 (L): CA 58.290 58.290 57.688 0.602 RESID 8 (L): CB 42.928 42.928 41.120 1.808 RESID 8 (L): H 7.687 7.687 7.873 -0.186 RESID 9 (I): N 119.134 119.134 117.903 1.231 RESID 9 (I): HA 3.813 3.813 3.629 0.184 RESID 9 (I): CA 63.858 63.858 65.110 -1.252 RESID 9 (I): CB 37.830 37.830 37.516 0.314 RESID 9 (I): H 8.225 8.225 7.463 0.762 RESID 10 (R): N 120.162 120.162 120.875 -0.713 RESID 10 (R): HA 3.879 3.879 3.865 0.014 RESID 10 (R): CA 61.668 61.668 59.418 2.250 RESID 10 (R): CB 29.399 29.399 29.947 -0.548 RESID 10 (R): H 9.259 9.259 8.287 0.972 RESID 11 (E): N 115.878 115.878 118.126 -2.248 RESID 11 (E): HA 4.172 4.172 4.127 0.045 RESID 11 (E): CA 60.286 60.286 58.937 1.349 RESID 11 (E): CB 29.814 29.814 28.744 1.069 RESID 11 (E): H 8.703 8.703 8.878 -0.175 RESID 12 (K): N 122.935 122.935 122.493 0.442 RESID 12 (K): HA 4.206 4.206 4.062 0.144 RESID 12 (K): CA 60.275 60.275 59.023 1.252 RESID 12 (K): CB 32.898 32.898 32.487 0.411 RESID 12 (K): H 8.256 8.256 8.207 0.049 RESID 13 (K): N 116.350 116.350 115.438 0.912 RESID 13 (K): HA 4.296 4.296 4.494 -0.198 RESID 13 (K): CA 55.931 55.931 55.318 0.613 RESID 13 (K): CB 32.449 32.449 32.130 0.319 RESID 13 (K): H 7.813 7.813 7.478 0.335 RESID 14 (K): N 115.317 115.317 115.465 -0.148 RESID 14 (K): HA 3.963 3.963 3.907 0.056 RESID 14 (K): CA 57.788 57.788 56.968 0.820 RESID 14 (K): CB 29.048 29.048 29.373 -0.325 RESID 14 (K): H 8.068 8.068 8.257 -0.189 RESID 15 (I): N 118.373 118.373 119.317 -0.944 RESID 15 (I): HA 4.612 4.612 4.164 0.448 RESID 15 (I): CA 60.058 60.058 59.605 0.452 RESID 15 (I): CB 41.796 41.796 38.227 3.569 RESID 15 (I): H 7.573 7.573 8.333 -0.760 RESID 16 (S): N 125.057 125.057 120.720 4.337 RESID 16 (S): HA 4.566 4.566 4.682 -0.116 RESID 16 (S): CA 57.781 57.781 57.418 0.363 RESID 16 (S): H 9.457 9.457 9.499 -0.042 RESID 17 (Q): N 120.197 120.197 125.086 -4.889 RESID 17 (Q): HA 3.778 3.778 3.976 -0.198 RESID 17 (Q): CA 62.662 62.662 59.234 3.428 RESID 17 (Q): CB 29.661 29.661 27.710 1.951 RESID 17 (Q): H 9.544 9.544 9.014 0.530 RESID 18 (S): N 112.998 112.998 114.499 -1.501 RESID 18 (S): H 8.985 8.985 8.678 0.307 RESID 19 (E): N 124.112 124.112 121.894 2.218 RESID 19 (E): HA 4.106 4.106 4.059 0.047 RESID 19 (E): CA 59.513 59.513 58.223 1.290 RESID 19 (E): CB 30.439 30.439 29.159 1.280 RESID 19 (E): H 8.349 8.349 7.950 0.399 RESID 20 (L): N 119.955 119.955 121.875 -1.920 RESID 20 (L): HA 4.126 4.126 3.830 0.296 RESID 20 (L): CA 58.392 58.392 58.397 -0.005 RESID 20 (L): H 8.321 8.321 8.242 0.079 RESID 21 (A): N 119.830 119.830 121.161 -1.331 RESID 21 (A): HA 3.709 3.709 3.872 -0.163 RESID 21 (A): CA 56.272 56.272 55.075 1.197 RESID 21 (A): CB 17.735 17.735 18.046 -0.311 RESID 21 (A): H 8.595 8.595 8.813 -0.218 RESID 22 (A): N 117.258 117.258 121.221 -3.963 RESID 22 (A): HA 4.263 4.263 3.968 0.295 RESID 22 (A): CA 55.509 55.509 54.789 0.720 RESID 22 (A): CB 18.530 18.530 18.476 0.054 RESID 22 (A): H 7.818 7.818 7.883 -0.065 RESID 23 (L): N 118.586 118.586 117.894 0.692 RESID 23 (L): HA 3.960 3.960 3.657 0.303 RESID 23 (L): CA 58.000 58.000 56.611 1.389 RESID 23 (L): H 7.537 7.537 7.697 -0.160 RESID 24 (L): N 114.488 114.488 114.998 -0.510 RESID 24 (L): HA 4.263 4.263 4.179 0.084 RESID 24 (L): CA 55.694 55.694 56.287 -0.593 RESID 24 (L): H 7.448 7.448 7.946 -0.498 RESID 25 (E): N 114.895 114.895 112.540 2.355 RESID 25 (E): HA 3.965 3.965 3.981 -0.016 RESID 25 (E): CA 58.048 58.048 57.230 0.818 RESID 25 (E): CB 27.893 27.893 27.548 0.345 RESID 25 (E): H 8.028 8.028 8.357 -0.329 RESID 26 (V): N 109.697 109.697 113.903 -4.206 RESID 26 (V): HA 4.873 4.873 4.502 0.371 RESID 26 (V): CA 59.181 59.181 59.404 -0.223 RESID 26 (V): H 7.990 7.990 7.530 0.460 RESID 27 (S): N 114.369 114.369 115.600 -1.231 RESID 27 (S): HA 4.643 4.643 4.532 0.111 RESID 27 (S): CA 57.345 57.345 58.974 -1.629 RESID 27 (S): CB 63.110 63.110 63.767 -0.657 RESID 27 (S): H 8.633 8.633 8.355 0.278 RESID 28 (R): N 115.276 115.276 126.652 -11.376 RESID 28 (R): HA 3.728 3.728 3.910 -0.182 RESID 28 (R): CA 60.758 60.758 60.425 0.333 RESID 28 (R): CB 29.950 29.950 30.018 -0.068 RESID 28 (R): H 8.236 8.236 8.930 -0.694 RESID 29 (Q): N 117.309 117.309 117.891 -0.582 RESID 29 (Q): HA 4.153 4.153 4.078 0.075 RESID 29 (Q): CA 60.013 60.013 59.540 0.473 RESID 29 (Q): CB 28.468 28.468 27.850 0.618 RESID 29 (Q): H 8.835 8.835 8.889 -0.054 RESID 30 (T): N 119.984 119.984 114.356 5.628 RESID 30 (T): HA 4.418 4.418 4.007 0.411 RESID 30 (T): CA 68.600 68.600 65.544 3.056 RESID 30 (T): CB 67.556 67.556 68.552 -0.996 RESID 30 (T): H 8.136 8.136 7.400 0.736 RESID 31 (I): N 118.828 118.828 122.397 -3.569 RESID 31 (I): HA 3.785 3.785 3.711 0.074 RESID 31 (I): CA 61.929 61.929 63.446 -1.517 RESID 31 (I): CB 35.977 35.977 36.893 -0.916 RESID 31 (I): H 7.162 7.162 7.543 -0.381 RESID 32 (N): N 118.028 118.028 118.260 -0.232 RESID 32 (N): HA 4.330 4.330 4.716 -0.386 RESID 32 (N): CA 58.195 58.195 55.468 2.727 RESID 32 (N): CB 40.145 40.145 37.527 2.618 RESID 32 (N): H 8.668 8.668 8.935 -0.267 RESID 33 (G): N 124.941 124.941 109.734 15.207 RESID 33 (G): H 8.656 8.656 8.045 0.611 RESID 34 (I): N 122.198 122.198 122.997 -0.799 RESID 34 (I): HA 4.284 4.284 3.717 0.567 RESID 34 (I): CA 65.540 65.540 64.560 0.980 RESID 34 (I): CB 39.186 39.186 37.949 1.237 RESID 34 (I): H 8.205 8.205 8.144 0.061 RESID 35 (E): N 120.651 120.651 117.033 3.618 RESID 35 (E): HA 4.213 4.213 4.290 -0.077 RESID 35 (E): CA 60.592 60.592 58.396 2.196 RESID 35 (E): CB 29.752 29.752 29.483 0.269 RESID 35 (E): H 8.592 8.592 7.857 0.735 RESID 36 (K): N 115.995 115.995 118.365 -2.370 RESID 36 (K): HA 4.502 4.502 4.038 0.464 RESID 36 (K): CA 56.284 56.284 58.881 -2.597 RESID 36 (K): CB 32.839 32.839 33.244 -0.405 RESID 36 (K): H 8.111 8.111 7.570 0.541 RESID 37 (N): N 114.563 114.563 109.292 5.271 RESID 37 (N): HA 4.748 4.748 4.699 0.049 RESID 37 (N): CA 55.688 55.688 53.229 2.459 RESID 37 (N): CB 37.804 37.804 40.086 -2.282 RESID 37 (N): H 8.223 8.223 8.283 -0.060 RESID 38 (K): N 115.051 115.051 122.032 -6.981 RESID 38 (K): HA 4.421 4.421 4.224 0.197 RESID 38 (K): CA 56.996 56.996 55.823 1.173 RESID 38 (K): CB 34.136 34.136 33.816 0.320 RESID 38 (K): H 8.734 8.734 8.154 0.580 RESID 39 (Y): N 116.976 116.976 118.745 -1.769 RESID 39 (Y): HA 4.609 4.609 4.324 0.285 RESID 39 (Y): CA 56.377 56.377 57.398 -1.021 RESID 39 (Y): H 7.089 7.089 8.422 -1.333 RESID 40 (N): N 123.607 123.607 121.077 2.530 RESID 40 (N): CB 39.376 39.376 38.058 1.318 RESID 40 (N): H 8.862 8.862 8.465 0.397 RESID 41 (P): HA 3.789 3.789 4.473 -0.684 RESID 41 (P): CA 63.470 63.470 62.602 0.868 RESID 41 (P): CB 32.461 32.461 32.249 0.212 RESID 42 (S): N 125.650 125.650 114.536 11.114 RESID 42 (S): HA 4.556 4.556 4.357 0.199 RESID 42 (S): CA 58.198 58.198 58.252 -0.054 RESID 42 (S): H 8.056 8.056 8.209 -0.153 RESID 43 (L): N 120.689 120.689 124.388 -3.699 RESID 43 (L): HA 3.913 3.913 3.994 -0.081 RESID 43 (L): CA 59.245 59.245 57.892 1.353 RESID 43 (L): H 9.296 9.296 8.647 0.649 RESID 44 (Q): N 115.960 115.960 119.366 -3.406 RESID 44 (Q): HA 3.697 3.697 4.123 -0.426 RESID 44 (Q): CA 60.872 60.872 58.950 1.922 RESID 44 (Q): CB 29.150 29.150 28.362 0.788 RESID 44 (Q): H 8.915 8.915 8.529 0.386 RESID 45 (L): N 119.431 119.431 120.116 -0.685 RESID 45 (L): HA 3.892 3.892 4.101 -0.208 RESID 45 (L): CA 55.524 55.524 57.979 -2.455 RESID 45 (L): H 8.093 8.093 8.117 -0.024 RESID 46 (A): N 120.497 120.497 122.515 -2.018 RESID 46 (A): HA 4.034 4.034 4.074 -0.040 RESID 46 (A): CA 56.501 56.501 55.345 1.156 RESID 46 (A): CB 20.653 20.653 18.120 2.533 RESID 46 (A): H 8.512 8.512 8.331 0.181 RESID 47 (L): N 116.461 116.461 119.183 -2.722 RESID 47 (L): HA 4.214 4.214 3.864 0.350 RESID 47 (L): CA 58.401 58.401 58.316 0.085 RESID 47 (L): H 8.675 8.675 8.934 -0.259 RESID 48 (K): N 120.970 120.970 119.795 1.175 RESID 48 (K): HA 3.580 3.580 4.152 -0.572 RESID 48 (K): CA 60.727 60.727 59.992 0.735 RESID 48 (K): CB 33.168 33.168 32.472 0.696 RESID 48 (K): H 8.053 8.053 8.460 -0.407 RESID 49 (I): N 120.407 120.407 120.294 0.113 RESID 49 (I): HA 3.598 3.598 3.794 -0.196 RESID 49 (I): CA 68.102 68.102 64.764 3.338 RESID 49 (I): H 8.783 8.783 8.385 0.398 RESID 50 (A): N 120.445 120.445 122.830 -2.385 RESID 50 (A): HA 4.070 4.070 4.306 -0.236 RESID 50 (A): CA 56.400 56.400 54.928 1.472 RESID 50 (A): CB 18.905 18.905 18.731 0.174 RESID 50 (A): H 8.182 8.182 8.815 -0.633 RESID 51 (Y): N 117.070 117.070 119.983 -2.913 RESID 51 (Y): HA 4.353 4.353 4.146 0.207 RESID 51 (Y): CA 62.353 62.353 62.447 -0.094 RESID 51 (Y): H 8.170 8.170 8.979 -0.809 RESID 52 (Y): N 118.548 118.548 118.787 -0.239 RESID 52 (Y): HA 4.304 4.304 4.172 0.132 RESID 52 (Y): CA 63.808 63.808 60.731 3.077 RESID 52 (Y): H 9.079 9.079 8.079 1.000 RESID 53 (L): N 115.427 115.427 117.378 -1.951 RESID 53 (L): HA 4.536 4.536 4.164 0.372 RESID 53 (L): CA 55.044 55.044 55.728 -0.684 RESID 53 (L): H 8.417 8.417 7.772 0.645 RESID 54 (N): N 122.105 122.105 116.183 5.922 RESID 54 (N): HA 4.449 4.449 4.359 0.090 RESID 54 (N): CA 54.691 54.691 53.895 0.796 RESID 54 (N): CB 38.631 38.631 36.829 1.802 RESID 54 (N): H 8.090 8.090 7.774 0.316 RESID 55 (T): N 114.929 114.929 114.948 -0.019 RESID 55 (T): HA 4.933 4.933 4.641 0.292 RESID 55 (T): CA 60.962 60.962 60.216 0.746 RESID 55 (T): CB 75.743 75.743 71.578 4.165 RESID 55 (T): H 8.255 8.255 8.496 -0.241 RESID 56 (P): HA 4.596 4.596 4.561 0.035 RESID 56 (P): CA 63.604 63.604 63.056 0.548 RESID 56 (P): CB 32.919 32.919 32.419 0.500 RESID 57 (L): HA 4.070 4.070 4.147 -0.077 RESID 57 (L): CA 60.622 60.622 58.441 2.180 RESID 58 (E): N 123.143 123.143 118.277 4.866 RESID 58 (E): HA 4.874 4.874 4.105 0.769 RESID 58 (E): CA 59.499 59.499 59.634 -0.135 RESID 58 (E): H 9.365 9.365 8.780 0.585 RESID 59 (D): N 117.681 117.681 119.569 -1.888 RESID 59 (D): HA 4.623 4.623 4.478 0.145 RESID 59 (D): CA 56.462 56.462 56.840 -0.378 RESID 59 (D): CB 40.891 40.891 41.072 -0.181 RESID 59 (D): H 8.014 8.014 7.837 0.177 RESID 60 (I): N 119.519 119.519 112.490 7.029 RESID 60 (I): H 8.209 8.209 7.523 0.686 RESID 61 (F): N 115.960 115.960 118.374 -2.414 RESID 61 (F): H 8.532 8.532 8.202 0.330 RESID 62 (Q): N 116.724 116.724 118.179 -1.455 RESID 62 (Q): H 8.752 8.752 7.951 0.801 RESID 63 (W): N 125.611 125.611 127.498 -1.887 RESID 63 (W): H 9.476 9.476 8.825 0.651 RESID 64 (Q): N 127.087 127.087 124.891 2.196 RESID 64 (Q): HA 4.179 4.179 4.271 -0.092 RESID 64 (Q): CA 52.402 52.402 54.950 -2.548 RESID 64 (Q): CB 31.573 31.573 28.593 2.980 RESID 64 (Q): H 7.989 7.989 8.033 -0.044 RESID 65 (P): HA 4.682 4.682 3.851 0.831 RESID 65 (P): CA 62.514 62.514 64.027 -1.513 N HA C CA CB H RESID 3 (I): -16.332 0.453 ----- -0.635 1.210 0.577 RESID 4 (N): 11.610 ----- ----- ----- ----- 0.450 RESID 5 (N): 4.732 0.864 ----- -0.508 3.377 1.094 RESID 6 (L): -2.892 -0.271 ----- 3.417 ----- 0.237 RESID 7 (K): 0.258 -0.163 ----- 2.175 2.017 0.773 RESID 8 (L): -2.990 0.029 ----- 0.602 1.808 -0.186 RESID 9 (I): 1.231 0.184 ----- -1.252 0.314 0.762 RESID 10 (R): -0.713 0.014 ----- 2.250 -0.548 0.972 RESID 11 (E): -2.248 0.045 ----- 1.349 1.069 -0.175 RESID 12 (K): 0.442 0.144 ----- 1.252 0.411 0.049 RESID 13 (K): 0.912 -0.198 ----- 0.613 0.319 0.335 RESID 14 (K): -0.148 0.056 ----- 0.820 -0.325 -0.189 RESID 15 (I): -0.944 0.448 ----- 0.452 3.569 -0.760 RESID 16 (S): 4.337 -0.116 ----- 0.363 ----- -0.042 RESID 17 (Q): -4.889 -0.198 ----- 3.428 1.951 0.530 RESID 18 (S): -1.501 ----- ----- ----- ----- 0.307 RESID 19 (E): 2.218 0.047 ----- 1.290 1.280 0.399 RESID 20 (L): -1.920 0.296 ----- -0.005 ----- 0.079 RESID 21 (A): -1.331 -0.163 ----- 1.197 -0.311 -0.218 RESID 22 (A): -3.963 0.295 ----- 0.720 0.054 -0.065 RESID 23 (L): 0.692 0.303 ----- 1.389 ----- -0.160 RESID 24 (L): -0.510 0.084 ----- -0.593 ----- -0.498 RESID 25 (E): 2.355 -0.016 ----- 0.818 0.345 -0.329 RESID 26 (V): -4.206 0.371 ----- -0.223 ----- 0.460 RESID 27 (S): -1.231 0.111 ----- -1.629 -0.657 0.278 RESID 28 (R): -11.376 -0.182 ----- 0.333 -0.068 -0.694 RESID 29 (Q): -0.582 0.075 ----- 0.473 0.618 -0.054 RESID 30 (T): 5.628 0.411 ----- 3.056 -0.996 0.736 RESID 31 (I): -3.569 0.074 ----- -1.517 -0.916 -0.381 RESID 32 (N): -0.232 -0.386 ----- 2.727 2.618 -0.267 RESID 33 (G): 15.207 ----- ----- ----- ----- 0.611 RESID 34 (I): -0.799 0.567 ----- 0.980 1.237 0.061 RESID 35 (E): 3.618 -0.077 ----- 2.196 0.269 0.735 RESID 36 (K): -2.370 0.464 ----- -2.597 -0.405 0.541 RESID 37 (N): 5.271 0.049 ----- 2.459 -2.282 -0.060 RESID 38 (K): -6.981 0.197 ----- 1.173 0.320 0.580 RESID 39 (Y): -1.769 0.285 ----- -1.021 ----- -1.333 RESID 40 (N): 2.530 ----- ----- ----- 1.318 0.397 RESID 41 (P): ----- -0.684 ----- 0.868 0.212 ----- RESID 42 (S): 11.114 0.199 ----- -0.054 ----- -0.153 RESID 43 (L): -3.699 -0.081 ----- 1.353 ----- 0.649 RESID 44 (Q): -3.406 -0.426 ----- 1.922 0.788 0.386 RESID 45 (L): -0.685 -0.208 ----- -2.455 ----- -0.024 RESID 46 (A): -2.018 -0.040 ----- 1.156 2.533 0.181 RESID 47 (L): -2.722 0.350 ----- 0.085 ----- -0.259 RESID 48 (K): 1.175 -0.572 ----- 0.735 0.696 -0.407 RESID 49 (I): 0.113 -0.196 ----- 3.338 ----- 0.398 RESID 50 (A): -2.385 -0.236 ----- 1.472 0.174 -0.633 RESID 51 (Y): -2.913 0.207 ----- -0.094 ----- -0.809 RESID 52 (Y): -0.239 0.132 ----- 3.077 ----- 1.000 RESID 53 (L): -1.951 0.372 ----- -0.684 ----- 0.645 RESID 54 (N): 5.922 0.090 ----- 0.796 1.802 0.316 RESID 55 (T): -0.019 0.292 ----- 0.746 4.165 -0.241 RESID 56 (P): ----- 0.035 ----- 0.548 0.500 ----- RESID 57 (L): ----- -0.077 ----- 2.180 ----- ----- RESID 58 (E): 4.866 0.769 ----- -0.135 ----- 0.585 RESID 59 (D): -1.888 0.145 ----- -0.378 -0.181 0.177 RESID 60 (I): 7.029 ----- ----- ----- ----- 0.686 RESID 61 (F): -2.414 ----- ----- ----- ----- 0.330 RESID 62 (Q): -1.455 ----- ----- ----- ----- 0.801 RESID 63 (W): -1.887 ----- ----- ----- ----- 0.651 RESID 64 (Q): 2.196 -0.092 ----- -2.548 2.980 -0.044 RESID 65 (P): ----- 0.831 ----- -1.513 ----- ----- DATA CS_STAT_INFO N RMS: 4.773 ppm Count: 60 Average Difference: 0.111 +/- 4.812 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 55 Average Difference: -0.089 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 55 Average Difference: -0.654 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 39 Average Difference: -0.839 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 60 Average Difference: -0.187 +/- 0.526 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.444 1.758 RESID 2 (I): CB 40.032 40.032 39.473 0.559 RESID 2 (I): H 9.148 9.148 7.639 1.509 RESID 3 (I): N 108.681 108.681 127.662 -18.981 RESID 3 (I): HA 4.430 4.430 4.250 0.180 RESID 3 (I): CA 60.911 60.911 59.379 1.532 RESID 3 (I): CB 39.555 39.555 36.538 3.017 RESID 3 (I): H 9.416 9.416 8.257 1.159 RESID 4 (N): N 123.966 123.966 127.295 -3.329 RESID 4 (N): H 9.081 9.081 8.722 0.359 RESID 5 (N): N 120.745 120.745 123.295 -2.550 RESID 5 (N): HA 5.429 5.429 4.850 0.579 RESID 5 (N): CA 52.356 52.356 52.001 0.355 RESID 5 (N): CB 40.713 40.713 38.602 2.111 RESID 5 (N): H 9.369 9.369 9.097 0.272 RESID 6 (L): N 120.594 120.594 123.032 -2.438 RESID 6 (L): HA 3.766 3.766 3.731 0.035 RESID 6 (L): CA 60.599 60.599 58.606 1.993 RESID 6 (L): H 8.538 8.538 7.682 0.856 RESID 7 (K): N 118.177 118.177 117.110 1.067 RESID 7 (K): HA 3.908 3.908 4.000 -0.092 RESID 7 (K): CA 61.306 61.306 59.088 2.218 RESID 7 (K): CB 33.203 33.203 31.345 1.858 RESID 7 (K): H 8.940 8.940 8.165 0.775 RESID 8 (L): N 116.356 116.356 120.271 -3.915 RESID 8 (L): HA 4.172 4.172 4.142 0.030 RESID 8 (L): CA 58.290 58.290 57.065 1.225 RESID 8 (L): CB 42.928 42.928 40.637 2.291 RESID 8 (L): H 7.687 7.687 7.699 -0.012 RESID 9 (I): N 119.134 119.134 119.593 -0.459 RESID 9 (I): HA 3.813 3.813 3.686 0.127 RESID 9 (I): CA 63.858 63.858 63.657 0.201 RESID 9 (I): CB 37.830 37.830 36.880 0.951 RESID 9 (I): H 8.225 8.225 8.063 0.162 RESID 10 (R): N 120.162 120.162 121.057 -0.895 RESID 10 (R): HA 3.879 3.879 3.829 0.050 RESID 10 (R): CA 61.668 61.668 59.812 1.856 RESID 10 (R): CB 29.399 29.399 30.148 -0.749 RESID 10 (R): H 9.259 9.259 8.814 0.445 RESID 11 (E): N 115.878 115.878 118.372 -2.494 RESID 11 (E): HA 4.172 4.172 4.074 0.098 RESID 11 (E): CA 60.286 60.286 59.046 1.240 RESID 11 (E): CB 29.814 29.814 29.146 0.668 RESID 11 (E): H 8.703 8.703 8.994 -0.291 RESID 12 (K): N 122.935 122.935 121.444 1.491 RESID 12 (K): HA 4.206 4.206 4.022 0.184 RESID 12 (K): CA 60.275 60.275 59.097 1.178 RESID 12 (K): CB 32.898 32.898 32.499 0.399 RESID 12 (K): H 8.256 8.256 8.302 -0.046 RESID 13 (K): N 116.350 116.350 115.458 0.892 RESID 13 (K): HA 4.296 4.296 4.421 -0.125 RESID 13 (K): CA 55.931 55.931 55.396 0.535 RESID 13 (K): CB 32.449 32.449 32.656 -0.207 RESID 13 (K): H 7.813 7.813 7.621 0.192 RESID 14 (K): N 115.317 115.317 116.130 -0.813 RESID 14 (K): HA 3.963 3.963 3.964 -0.001 RESID 14 (K): CA 57.788 57.788 56.773 1.015 RESID 14 (K): CB 29.048 29.048 29.629 -0.581 RESID 14 (K): H 8.068 8.068 7.941 0.127 RESID 15 (I): N 118.373 118.373 119.669 -1.296 RESID 15 (I): HA 4.612 4.612 4.152 0.460 RESID 15 (I): CA 60.058 60.058 59.433 0.625 RESID 15 (I): CB 41.796 41.796 37.880 3.916 RESID 15 (I): H 7.573 7.573 8.609 -1.036 RESID 16 (S): N 125.057 125.057 120.728 4.329 RESID 16 (S): HA 4.566 4.566 4.490 0.076 RESID 16 (S): CA 57.781 57.781 57.979 -0.198 RESID 16 (S): H 9.457 9.457 9.553 -0.096 RESID 17 (Q): N 120.197 120.197 126.319 -6.122 RESID 17 (Q): HA 3.778 3.778 4.067 -0.289 RESID 17 (Q): CA 62.662 62.662 58.982 3.680 RESID 17 (Q): CB 29.661 29.661 28.680 0.981 RESID 17 (Q): H 9.544 9.544 9.001 0.543 RESID 18 (S): N 112.998 112.998 114.476 -1.478 RESID 18 (S): H 8.985 8.985 7.735 1.250 RESID 19 (E): N 124.112 124.112 122.601 1.511 RESID 19 (E): HA 4.106 4.106 4.100 0.006 RESID 19 (E): CA 59.513 59.513 58.810 0.703 RESID 19 (E): CB 30.439 30.439 29.091 1.348 RESID 19 (E): H 8.349 8.349 7.784 0.565 RESID 20 (L): N 119.955 119.955 117.782 2.173 RESID 20 (L): HA 4.126 4.126 4.119 0.007 RESID 20 (L): CA 58.392 58.392 57.412 0.980 RESID 20 (L): H 8.321 8.321 7.515 0.806 RESID 21 (A): N 119.830 119.830 122.688 -2.858 RESID 21 (A): HA 3.709 3.709 3.869 -0.160 RESID 21 (A): CA 56.272 56.272 55.056 1.216 RESID 21 (A): CB 17.735 17.735 17.891 -0.156 RESID 21 (A): H 8.595 8.595 7.654 0.941 RESID 22 (A): N 117.258 117.258 121.369 -4.111 RESID 22 (A): HA 4.263 4.263 4.012 0.251 RESID 22 (A): CA 55.509 55.509 54.684 0.825 RESID 22 (A): CB 18.530 18.530 18.412 0.118 RESID 22 (A): H 7.818 7.818 7.647 0.171 RESID 23 (L): N 118.586 118.586 118.797 -0.211 RESID 23 (L): HA 3.960 3.960 3.702 0.258 RESID 23 (L): CA 58.000 58.000 57.053 0.947 RESID 23 (L): H 7.537 7.537 7.921 -0.384 RESID 24 (L): N 114.488 114.488 113.673 0.815 RESID 24 (L): HA 4.263 4.263 4.274 -0.011 RESID 24 (L): CA 55.694 55.694 54.621 1.073 RESID 24 (L): H 7.448 7.448 8.082 -0.634 RESID 25 (E): N 114.895 114.895 114.370 0.525 RESID 25 (E): HA 3.965 3.965 3.923 0.042 RESID 25 (E): CA 58.048 58.048 57.366 0.682 RESID 25 (E): CB 27.893 27.893 26.424 1.469 RESID 25 (E): H 8.028 8.028 7.632 0.396 RESID 26 (V): N 109.697 109.697 112.878 -3.181 RESID 26 (V): HA 4.873 4.873 4.560 0.313 RESID 26 (V): CA 59.181 59.181 59.453 -0.272 RESID 26 (V): H 7.990 7.990 7.926 0.064 RESID 27 (S): N 114.369 114.369 116.577 -2.208 RESID 27 (S): HA 4.643 4.643 4.466 0.177 RESID 27 (S): CA 57.345 57.345 57.749 -0.404 RESID 27 (S): CB 63.110 63.110 64.316 -1.206 RESID 27 (S): H 8.633 8.633 8.494 0.139 RESID 28 (R): N 115.276 115.276 127.624 -12.348 RESID 28 (R): HA 3.728 3.728 4.007 -0.279 RESID 28 (R): CA 60.758 60.758 59.798 0.960 RESID 28 (R): CB 29.950 29.950 30.185 -0.235 RESID 28 (R): H 8.236 8.236 8.983 -0.747 RESID 29 (Q): N 117.309 117.309 118.345 -1.036 RESID 29 (Q): HA 4.153 4.153 4.025 0.128 RESID 29 (Q): CA 60.013 60.013 59.554 0.459 RESID 29 (Q): CB 28.468 28.468 27.741 0.727 RESID 29 (Q): H 8.835 8.835 8.017 0.818 RESID 30 (T): N 119.984 119.984 115.532 4.452 RESID 30 (T): HA 4.418 4.418 4.038 0.380 RESID 30 (T): CA 68.600 68.600 65.602 2.998 RESID 30 (T): CB 67.556 67.556 68.142 -0.586 RESID 30 (T): H 8.136 8.136 7.301 0.835 RESID 31 (I): N 118.828 118.828 122.445 -3.617 RESID 31 (I): HA 3.785 3.785 3.745 0.040 RESID 31 (I): CA 61.929 61.929 63.624 -1.695 RESID 31 (I): CB 35.977 35.977 36.877 -0.900 RESID 31 (I): H 7.162 7.162 7.863 -0.701 RESID 32 (N): N 118.028 118.028 118.254 -0.226 RESID 32 (N): HA 4.330 4.330 4.663 -0.333 RESID 32 (N): CA 58.195 58.195 55.736 2.459 RESID 32 (N): CB 40.145 40.145 37.453 2.692 RESID 32 (N): H 8.668 8.668 8.991 -0.323 RESID 33 (G): N 124.941 124.941 109.389 15.552 RESID 33 (G): H 8.656 8.656 8.023 0.633 RESID 34 (I): N 122.198 122.198 122.803 -0.605 RESID 34 (I): HA 4.284 4.284 3.670 0.614 RESID 34 (I): CA 65.540 65.540 64.581 0.959 RESID 34 (I): CB 39.186 39.186 37.951 1.235 RESID 34 (I): H 8.205 8.205 7.536 0.669 RESID 35 (E): N 120.651 120.651 117.643 3.008 RESID 35 (E): HA 4.213 4.213 4.162 0.051 RESID 35 (E): CA 60.592 60.592 58.737 1.855 RESID 35 (E): CB 29.752 29.752 29.370 0.382 RESID 35 (E): H 8.592 8.592 7.651 0.941 RESID 36 (K): N 115.995 115.995 118.143 -2.148 RESID 36 (K): HA 4.502 4.502 4.080 0.422 RESID 36 (K): CA 56.284 56.284 57.742 -1.458 RESID 36 (K): CB 32.839 32.839 32.767 0.072 RESID 36 (K): H 8.111 8.111 7.606 0.505 RESID 37 (N): N 114.563 114.563 109.315 5.248 RESID 37 (N): HA 4.748 4.748 4.600 0.148 RESID 37 (N): CA 55.688 55.688 53.014 2.674 RESID 37 (N): CB 37.804 37.804 38.834 -1.030 RESID 37 (N): H 8.223 8.223 8.276 -0.053 RESID 38 (K): N 115.051 115.051 122.324 -7.273 RESID 38 (K): HA 4.421 4.421 4.115 0.306 RESID 38 (K): CA 56.996 56.996 56.021 0.975 RESID 38 (K): CB 34.136 34.136 33.227 0.909 RESID 38 (K): H 8.734 8.734 8.104 0.630 RESID 39 (Y): N 116.976 116.976 118.845 -1.869 RESID 39 (Y): HA 4.609 4.609 4.314 0.295 RESID 39 (Y): CA 56.377 56.377 57.591 -1.214 RESID 39 (Y): H 7.089 7.089 8.030 -0.941 RESID 40 (N): N 123.607 123.607 120.504 3.103 RESID 40 (N): CB 39.376 39.376 38.945 0.431 RESID 40 (N): H 8.862 8.862 8.390 0.472 RESID 41 (P): HA 3.789 3.789 4.468 -0.679 RESID 41 (P): CA 63.470 63.470 62.694 0.776 RESID 41 (P): CB 32.461 32.461 32.325 0.136 RESID 42 (S): N 125.650 125.650 114.997 10.653 RESID 42 (S): HA 4.556 4.556 4.232 0.324 RESID 42 (S): CA 58.198 58.198 58.090 0.108 RESID 42 (S): H 8.056 8.056 8.110 -0.054 RESID 43 (L): N 120.689 120.689 123.774 -3.085 RESID 43 (L): HA 3.913 3.913 3.892 0.021 RESID 43 (L): CA 59.245 59.245 58.010 1.235 RESID 43 (L): H 9.296 9.296 8.675 0.621 RESID 44 (Q): N 115.960 115.960 118.807 -2.847 RESID 44 (Q): HA 3.697 3.697 4.010 -0.313 RESID 44 (Q): CA 60.872 60.872 58.961 1.911 RESID 44 (Q): CB 29.150 29.150 28.539 0.611 RESID 44 (Q): H 8.915 8.915 7.952 0.963 RESID 45 (L): N 119.431 119.431 120.178 -0.747 RESID 45 (L): HA 3.892 3.892 4.048 -0.156 RESID 45 (L): CA 55.524 55.524 57.825 -2.301 RESID 45 (L): H 8.093 8.093 7.986 0.107 RESID 46 (A): N 120.497 120.497 122.280 -1.783 RESID 46 (A): HA 4.034 4.034 4.027 0.007 RESID 46 (A): CA 56.501 56.501 55.296 1.205 RESID 46 (A): CB 20.653 20.653 18.240 2.413 RESID 46 (A): H 8.512 8.512 8.747 -0.235 RESID 47 (L): N 116.461 116.461 119.080 -2.619 RESID 47 (L): HA 4.214 4.214 3.822 0.392 RESID 47 (L): CA 58.401 58.401 58.137 0.264 RESID 47 (L): H 8.675 8.675 8.822 -0.147 RESID 48 (K): N 120.970 120.970 119.929 1.041 RESID 48 (K): HA 3.580 3.580 4.100 -0.520 RESID 48 (K): CA 60.727 60.727 60.190 0.537 RESID 48 (K): CB 33.168 33.168 32.401 0.767 RESID 48 (K): H 8.053 8.053 8.485 -0.432 RESID 49 (I): N 120.407 120.407 120.366 0.041 RESID 49 (I): HA 3.598 3.598 3.771 -0.173 RESID 49 (I): CA 68.102 68.102 65.043 3.059 RESID 49 (I): H 8.783 8.783 8.292 0.491 RESID 50 (A): N 120.445 120.445 123.363 -2.918 RESID 50 (A): HA 4.070 4.070 4.308 -0.238 RESID 50 (A): CA 56.400 56.400 55.028 1.372 RESID 50 (A): CB 18.905 18.905 18.524 0.381 RESID 50 (A): H 8.182 8.182 8.448 -0.266 RESID 51 (Y): N 117.070 117.070 118.959 -1.889 RESID 51 (Y): HA 4.353 4.353 4.140 0.213 RESID 51 (Y): CA 62.353 62.353 61.742 0.611 RESID 51 (Y): H 8.170 8.170 8.753 -0.583 RESID 52 (Y): N 118.548 118.548 116.251 2.297 RESID 52 (Y): HA 4.304 4.304 4.392 -0.088 RESID 52 (Y): CA 63.808 63.808 61.278 2.530 RESID 52 (Y): H 9.079 9.079 8.494 0.585 RESID 53 (L): N 115.427 115.427 117.809 -2.382 RESID 53 (L): HA 4.536 4.536 4.211 0.325 RESID 53 (L): CA 55.044 55.044 56.098 -1.054 RESID 53 (L): H 8.417 8.417 8.364 0.053 RESID 54 (N): N 122.105 122.105 116.556 5.549 RESID 54 (N): HA 4.449 4.449 4.508 -0.059 RESID 54 (N): CA 54.691 54.691 54.402 0.289 RESID 54 (N): CB 38.631 38.631 36.898 1.733 RESID 54 (N): H 8.090 8.090 8.159 -0.069 RESID 55 (T): N 114.929 114.929 114.933 -0.004 RESID 55 (T): HA 4.933 4.933 4.791 0.142 RESID 55 (T): CA 60.962 60.962 60.799 0.163 RESID 55 (T): CB 75.743 75.743 71.676 4.067 RESID 55 (T): H 8.255 8.255 7.827 0.428 RESID 56 (P): HA 4.596 4.596 4.599 -0.003 RESID 56 (P): CA 63.604 63.604 62.768 0.836 RESID 56 (P): CB 32.919 32.919 32.415 0.504 RESID 57 (L): HA 4.070 4.070 4.079 -0.009 RESID 57 (L): CA 60.622 60.622 58.620 2.002 RESID 58 (E): N 123.143 123.143 117.886 5.257 RESID 58 (E): HA 4.874 4.874 4.205 0.669 RESID 58 (E): CA 59.499 59.499 59.535 -0.036 RESID 58 (E): H 9.365 9.365 8.812 0.553 RESID 59 (D): N 117.681 117.681 118.988 -1.307 RESID 59 (D): HA 4.623 4.623 4.481 0.142 RESID 59 (D): CA 56.462 56.462 56.277 0.185 RESID 59 (D): CB 40.891 40.891 40.969 -0.078 RESID 59 (D): H 8.014 8.014 7.669 0.345 RESID 60 (I): N 119.519 119.519 113.064 6.455 RESID 60 (I): H 8.209 8.209 7.521 0.688 RESID 61 (F): N 115.960 115.960 118.424 -2.464 RESID 61 (F): H 8.532 8.532 8.498 0.034 RESID 62 (Q): N 116.724 116.724 124.728 -8.004 RESID 62 (Q): H 8.752 8.752 8.320 0.432 RESID 63 (W): N 125.611 125.611 129.015 -3.404 RESID 63 (W): H 9.476 9.476 8.642 0.834 RESID 64 (Q): N 127.087 127.087 128.724 -1.637 RESID 64 (Q): HA 4.179 4.179 4.810 -0.631 RESID 64 (Q): CA 52.402 52.402 53.231 -0.829 RESID 64 (Q): CB 31.573 31.573 30.100 1.473 RESID 64 (Q): H 7.989 7.989 8.450 -0.461 RESID 65 (P): HA 4.682 4.682 4.466 0.216 RESID 65 (P): CA 62.514 62.514 63.343 -0.829 N HA C CA CB H RESID 3 (I): -18.981 0.180 ----- 1.532 3.017 1.159 RESID 4 (N): -3.329 ----- ----- ----- ----- 0.359 RESID 5 (N): -2.550 0.579 ----- 0.355 2.111 0.272 RESID 6 (L): -2.438 0.035 ----- 1.993 ----- 0.856 RESID 7 (K): 1.067 -0.092 ----- 2.218 1.858 0.775 RESID 8 (L): -3.915 0.030 ----- 1.225 2.291 -0.012 RESID 9 (I): -0.459 0.127 ----- 0.201 0.951 0.162 RESID 10 (R): -0.895 0.050 ----- 1.856 -0.749 0.445 RESID 11 (E): -2.494 0.098 ----- 1.240 0.668 -0.291 RESID 12 (K): 1.491 0.184 ----- 1.178 0.399 -0.046 RESID 13 (K): 0.892 -0.125 ----- 0.535 -0.207 0.192 RESID 14 (K): -0.813 -0.001 ----- 1.015 -0.581 0.127 RESID 15 (I): -1.296 0.460 ----- 0.625 3.916 -1.036 RESID 16 (S): 4.329 0.076 ----- -0.198 ----- -0.096 RESID 17 (Q): -6.122 -0.289 ----- 3.680 0.981 0.543 RESID 18 (S): -1.478 ----- ----- ----- ----- 1.250 RESID 19 (E): 1.511 0.006 ----- 0.703 1.348 0.565 RESID 20 (L): 2.173 0.007 ----- 0.980 ----- 0.806 RESID 21 (A): -2.858 -0.160 ----- 1.216 -0.156 0.941 RESID 22 (A): -4.111 0.251 ----- 0.825 0.118 0.171 RESID 23 (L): -0.211 0.258 ----- 0.947 ----- -0.384 RESID 24 (L): 0.815 -0.011 ----- 1.073 ----- -0.634 RESID 25 (E): 0.525 0.042 ----- 0.682 1.469 0.396 RESID 26 (V): -3.181 0.313 ----- -0.272 ----- 0.064 RESID 27 (S): -2.208 0.177 ----- -0.404 -1.206 0.139 RESID 28 (R): -12.348 -0.279 ----- 0.960 -0.235 -0.747 RESID 29 (Q): -1.036 0.128 ----- 0.459 0.727 0.818 RESID 30 (T): 4.452 0.380 ----- 2.998 -0.586 0.835 RESID 31 (I): -3.617 0.040 ----- -1.695 -0.900 -0.701 RESID 32 (N): -0.226 -0.333 ----- 2.459 2.692 -0.323 RESID 33 (G): 15.552 ----- ----- ----- ----- 0.633 RESID 34 (I): -0.605 0.614 ----- 0.959 1.235 0.669 RESID 35 (E): 3.008 0.051 ----- 1.855 0.382 0.941 RESID 36 (K): -2.148 0.422 ----- -1.458 0.072 0.505 RESID 37 (N): 5.248 0.148 ----- 2.674 -1.030 -0.053 RESID 38 (K): -7.273 0.306 ----- 0.975 0.909 0.630 RESID 39 (Y): -1.869 0.295 ----- -1.214 ----- -0.941 RESID 40 (N): 3.103 ----- ----- ----- 0.431 0.472 RESID 41 (P): ----- -0.679 ----- 0.776 0.136 ----- RESID 42 (S): 10.653 0.324 ----- 0.108 ----- -0.054 RESID 43 (L): -3.085 0.021 ----- 1.235 ----- 0.621 RESID 44 (Q): -2.847 -0.313 ----- 1.911 0.611 0.963 RESID 45 (L): -0.747 -0.156 ----- -2.301 ----- 0.107 RESID 46 (A): -1.783 0.007 ----- 1.205 2.413 -0.235 RESID 47 (L): -2.619 0.392 ----- 0.264 ----- -0.147 RESID 48 (K): 1.041 -0.520 ----- 0.537 0.767 -0.432 RESID 49 (I): 0.041 -0.173 ----- 3.059 ----- 0.491 RESID 50 (A): -2.918 -0.238 ----- 1.372 0.381 -0.266 RESID 51 (Y): -1.889 0.213 ----- 0.611 ----- -0.583 RESID 52 (Y): 2.297 -0.088 ----- 2.530 ----- 0.585 RESID 53 (L): -2.382 0.325 ----- -1.054 ----- 0.053 RESID 54 (N): 5.549 -0.059 ----- 0.289 1.733 -0.069 RESID 55 (T): -0.004 0.142 ----- 0.163 4.067 0.428 RESID 56 (P): ----- -0.003 ----- 0.836 0.504 ----- RESID 57 (L): ----- -0.009 ----- 2.002 ----- ----- RESID 58 (E): 5.257 0.669 ----- -0.036 ----- 0.553 RESID 59 (D): -1.307 0.142 ----- 0.185 -0.078 0.345 RESID 60 (I): 6.455 ----- ----- ----- ----- 0.688 RESID 61 (F): -2.464 ----- ----- ----- ----- 0.034 RESID 62 (Q): -8.004 ----- ----- ----- ----- 0.432 RESID 63 (W): -3.404 ----- ----- ----- ----- 0.834 RESID 64 (Q): -1.637 -0.631 ----- -0.829 1.473 -0.461 RESID 65 (P): ----- 0.216 ----- -0.829 ----- ----- DATA CS_STAT_INFO N RMS: 4.848 ppm Count: 60 Average Difference: 0.739 +/- 4.832 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 55 Average Difference: -0.065 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 55 Average Difference: -0.804 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 39 Average Difference: -0.833 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 60 Average Difference: -0.248 +/- 0.555 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.067 2.135 RESID 2 (I): CB 40.032 40.032 40.456 -0.423 RESID 2 (I): H 9.148 9.148 7.945 1.203 RESID 3 (I): N 108.681 108.681 129.112 -20.431 RESID 3 (I): HA 4.430 4.430 4.115 0.315 RESID 3 (I): CA 60.911 60.911 59.668 1.243 RESID 3 (I): CB 39.555 39.555 34.665 4.890 RESID 3 (I): H 9.416 9.416 8.949 0.467 RESID 4 (N): N 123.966 123.966 124.862 -0.896 RESID 4 (N): H 9.081 9.081 8.806 0.275 RESID 5 (N): N 120.745 120.745 118.005 2.740 RESID 5 (N): HA 5.429 5.429 4.668 0.761 RESID 5 (N): CA 52.356 52.356 52.377 -0.021 RESID 5 (N): CB 40.713 40.713 37.548 3.165 RESID 5 (N): H 9.369 9.369 8.903 0.466 RESID 6 (L): N 120.594 120.594 122.280 -1.686 RESID 6 (L): HA 3.766 3.766 3.860 -0.094 RESID 6 (L): CA 60.599 60.599 57.827 2.772 RESID 6 (L): H 8.538 8.538 8.263 0.275 RESID 7 (K): N 118.177 118.177 118.120 0.057 RESID 7 (K): HA 3.908 3.908 3.937 -0.029 RESID 7 (K): CA 61.306 61.306 58.988 2.318 RESID 7 (K): CB 33.203 33.203 30.670 2.533 RESID 7 (K): H 8.940 8.940 8.346 0.594 RESID 8 (L): N 116.356 116.356 120.155 -3.799 RESID 8 (L): HA 4.172 4.172 4.176 -0.004 RESID 8 (L): CA 58.290 58.290 56.892 1.398 RESID 8 (L): CB 42.928 42.928 40.573 2.355 RESID 8 (L): H 7.687 7.687 7.566 0.121 RESID 9 (I): N 119.134 119.134 119.155 -0.021 RESID 9 (I): HA 3.813 3.813 3.597 0.216 RESID 9 (I): CA 63.858 63.858 65.504 -1.647 RESID 9 (I): CB 37.830 37.830 37.375 0.455 RESID 9 (I): H 8.225 8.225 7.761 0.464 RESID 10 (R): N 120.162 120.162 120.854 -0.692 RESID 10 (R): HA 3.879 3.879 3.873 0.006 RESID 10 (R): CA 61.668 61.668 59.381 2.287 RESID 10 (R): CB 29.399 29.399 29.618 -0.219 RESID 10 (R): H 9.259 9.259 8.424 0.835 RESID 11 (E): N 115.878 115.878 119.143 -3.265 RESID 11 (E): HA 4.172 4.172 4.088 0.084 RESID 11 (E): CA 60.286 60.286 58.960 1.326 RESID 11 (E): CB 29.814 29.814 29.227 0.587 RESID 11 (E): H 8.703 8.703 8.846 -0.143 RESID 12 (K): N 122.935 122.935 121.690 1.245 RESID 12 (K): HA 4.206 4.206 4.000 0.206 RESID 12 (K): CA 60.275 60.275 59.191 1.084 RESID 12 (K): CB 32.898 32.898 32.486 0.411 RESID 12 (K): H 8.256 8.256 8.501 -0.245 RESID 13 (K): N 116.350 116.350 115.252 1.098 RESID 13 (K): HA 4.296 4.296 4.417 -0.121 RESID 13 (K): CA 55.931 55.931 55.441 0.491 RESID 13 (K): CB 32.449 32.449 32.652 -0.203 RESID 13 (K): H 7.813 7.813 7.579 0.234 RESID 14 (K): N 115.317 115.317 116.115 -0.798 RESID 14 (K): HA 3.963 3.963 3.956 0.007 RESID 14 (K): CA 57.788 57.788 56.778 1.010 RESID 14 (K): CB 29.048 29.048 29.625 -0.577 RESID 14 (K): H 8.068 8.068 8.166 -0.098 RESID 15 (I): N 118.373 118.373 119.983 -1.610 RESID 15 (I): HA 4.612 4.612 4.289 0.323 RESID 15 (I): CA 60.058 60.058 58.478 1.580 RESID 15 (I): CB 41.796 41.796 38.329 3.467 RESID 15 (I): H 7.573 7.573 8.729 -1.156 RESID 16 (S): N 125.057 125.057 123.066 1.991 RESID 16 (S): HA 4.566 4.566 4.607 -0.041 RESID 16 (S): CA 57.781 57.781 58.494 -0.713 RESID 16 (S): H 9.457 9.457 9.750 -0.293 RESID 17 (Q): N 120.197 120.197 125.269 -5.072 RESID 17 (Q): HA 3.778 3.778 4.051 -0.273 RESID 17 (Q): CA 62.662 62.662 59.682 2.980 RESID 17 (Q): CB 29.661 29.661 28.227 1.434 RESID 17 (Q): H 9.544 9.544 9.045 0.499 RESID 18 (S): N 112.998 112.998 115.158 -2.160 RESID 18 (S): H 8.985 8.985 8.701 0.284 RESID 19 (E): N 124.112 124.112 122.273 1.839 RESID 19 (E): HA 4.106 4.106 4.094 0.012 RESID 19 (E): CA 59.513 59.513 58.897 0.616 RESID 19 (E): CB 30.439 30.439 28.904 1.535 RESID 19 (E): H 8.349 8.349 8.424 -0.075 RESID 20 (L): N 119.955 119.955 121.220 -1.265 RESID 20 (L): HA 4.126 4.126 3.997 0.129 RESID 20 (L): CA 58.392 58.392 57.765 0.627 RESID 20 (L): H 8.321 8.321 8.152 0.169 RESID 21 (A): N 119.830 119.830 121.102 -1.272 RESID 21 (A): HA 3.709 3.709 3.896 -0.187 RESID 21 (A): CA 56.272 56.272 54.933 1.339 RESID 21 (A): CB 17.735 17.735 18.203 -0.468 RESID 21 (A): H 8.595 8.595 8.461 0.134 RESID 22 (A): N 117.258 117.258 121.153 -3.895 RESID 22 (A): HA 4.263 4.263 3.949 0.314 RESID 22 (A): CA 55.509 55.509 54.860 0.649 RESID 22 (A): CB 18.530 18.530 18.448 0.082 RESID 22 (A): H 7.818 7.818 8.048 -0.230 RESID 23 (L): N 118.586 118.586 117.942 0.644 RESID 23 (L): HA 3.960 3.960 3.822 0.138 RESID 23 (L): CA 58.000 58.000 56.817 1.183 RESID 23 (L): H 7.537 7.537 7.546 -0.009 RESID 24 (L): N 114.488 114.488 113.986 0.502 RESID 24 (L): HA 4.263 4.263 3.935 0.328 RESID 24 (L): CA 55.694 55.694 55.875 -0.181 RESID 24 (L): H 7.448 7.448 7.558 -0.110 RESID 25 (E): N 114.895 114.895 112.096 2.799 RESID 25 (E): HA 3.965 3.965 3.965 -0.000 RESID 25 (E): CA 58.048 58.048 57.123 0.925 RESID 25 (E): CB 27.893 27.893 28.444 -0.551 RESID 25 (E): H 8.028 8.028 7.946 0.082 RESID 26 (V): N 109.697 109.697 114.626 -4.929 RESID 26 (V): HA 4.873 4.873 4.436 0.437 RESID 26 (V): CA 59.181 59.181 59.551 -0.370 RESID 26 (V): H 7.990 7.990 7.534 0.456 RESID 27 (S): N 114.369 114.369 117.142 -2.773 RESID 27 (S): HA 4.643 4.643 4.426 0.217 RESID 27 (S): CA 57.345 57.345 58.697 -1.352 RESID 27 (S): CB 63.110 63.110 63.976 -0.866 RESID 27 (S): H 8.633 8.633 8.370 0.263 RESID 28 (R): N 115.276 115.276 125.233 -9.957 RESID 28 (R): HA 3.728 3.728 3.884 -0.156 RESID 28 (R): CA 60.758 60.758 60.073 0.685 RESID 28 (R): CB 29.950 29.950 29.921 0.029 RESID 28 (R): H 8.236 8.236 8.925 -0.689 RESID 29 (Q): N 117.309 117.309 115.736 1.573 RESID 29 (Q): HA 4.153 4.153 4.085 0.068 RESID 29 (Q): CA 60.013 60.013 59.041 0.972 RESID 29 (Q): CB 28.468 28.468 27.371 1.097 RESID 29 (Q): H 8.835 8.835 8.926 -0.091 RESID 30 (T): N 119.984 119.984 116.237 3.747 RESID 30 (T): HA 4.418 4.418 3.954 0.464 RESID 30 (T): CA 68.600 68.600 65.982 2.618 RESID 30 (T): CB 67.556 67.556 68.363 -0.807 RESID 30 (T): H 8.136 8.136 7.365 0.771 RESID 31 (I): N 118.828 118.828 121.848 -3.020 RESID 31 (I): HA 3.785 3.785 3.783 0.002 RESID 31 (I): CA 61.929 61.929 63.584 -1.655 RESID 31 (I): CB 35.977 35.977 36.870 -0.893 RESID 31 (I): H 7.162 7.162 7.437 -0.275 RESID 32 (N): N 118.028 118.028 118.175 -0.147 RESID 32 (N): HA 4.330 4.330 4.533 -0.203 RESID 32 (N): CA 58.195 58.195 55.491 2.704 RESID 32 (N): CB 40.145 40.145 37.591 2.554 RESID 32 (N): H 8.668 8.668 8.398 0.270 RESID 33 (G): N 124.941 124.941 109.341 15.600 RESID 33 (G): H 8.656 8.656 8.334 0.322 RESID 34 (I): N 122.198 122.198 123.243 -1.045 RESID 34 (I): HA 4.284 4.284 3.740 0.544 RESID 34 (I): CA 65.540 65.540 65.031 0.509 RESID 34 (I): CB 39.186 39.186 37.948 1.238 RESID 34 (I): H 8.205 8.205 8.317 -0.112 RESID 35 (E): N 120.651 120.651 119.572 1.079 RESID 35 (E): HA 4.213 4.213 4.153 0.060 RESID 35 (E): CA 60.592 60.592 58.562 2.030 RESID 35 (E): CB 29.752 29.752 29.242 0.510 RESID 35 (E): H 8.592 8.592 7.928 0.664 RESID 36 (K): N 115.995 115.995 119.770 -3.775 RESID 36 (K): HA 4.502 4.502 4.113 0.389 RESID 36 (K): CA 56.284 56.284 58.494 -2.210 RESID 36 (K): CB 32.839 32.839 33.441 -0.602 RESID 36 (K): H 8.111 8.111 8.110 0.001 RESID 37 (N): N 114.563 114.563 112.781 1.782 RESID 37 (N): HA 4.748 4.748 4.666 0.082 RESID 37 (N): CA 55.688 55.688 53.158 2.530 RESID 37 (N): CB 37.804 37.804 38.266 -0.462 RESID 37 (N): H 8.223 8.223 8.612 -0.389 RESID 38 (K): N 115.051 115.051 121.529 -6.478 RESID 38 (K): HA 4.421 4.421 4.428 -0.007 RESID 38 (K): CA 56.996 56.996 54.189 2.807 RESID 38 (K): CB 34.136 34.136 35.013 -0.877 RESID 38 (K): H 8.734 8.734 7.558 1.176 RESID 39 (Y): N 116.976 116.976 119.656 -2.680 RESID 39 (Y): HA 4.609 4.609 4.395 0.214 RESID 39 (Y): CA 56.377 56.377 56.622 -0.245 RESID 39 (Y): H 7.089 7.089 7.703 -0.614 RESID 40 (N): N 123.607 123.607 123.008 0.599 RESID 40 (N): CB 39.376 39.376 39.254 0.122 RESID 40 (N): H 8.862 8.862 8.538 0.324 RESID 41 (P): HA 3.789 3.789 4.565 -0.776 RESID 41 (P): CA 63.470 63.470 62.612 0.858 RESID 41 (P): CB 32.461 32.461 32.495 -0.034 RESID 42 (S): N 125.650 125.650 114.749 10.901 RESID 42 (S): HA 4.556 4.556 4.348 0.208 RESID 42 (S): CA 58.198 58.198 57.772 0.426 RESID 42 (S): H 8.056 8.056 8.121 -0.065 RESID 43 (L): N 120.689 120.689 119.746 0.943 RESID 43 (L): HA 3.913 3.913 3.949 -0.036 RESID 43 (L): CA 59.245 59.245 58.363 0.882 RESID 43 (L): H 9.296 9.296 8.681 0.615 RESID 44 (Q): N 115.960 115.960 119.288 -3.328 RESID 44 (Q): HA 3.697 3.697 4.099 -0.402 RESID 44 (Q): CA 60.872 60.872 58.924 1.948 RESID 44 (Q): CB 29.150 29.150 28.170 0.980 RESID 44 (Q): H 8.915 8.915 8.592 0.323 RESID 45 (L): N 119.431 119.431 121.484 -2.053 RESID 45 (L): HA 3.892 3.892 4.104 -0.212 RESID 45 (L): CA 55.524 55.524 57.655 -2.131 RESID 45 (L): H 8.093 8.093 7.477 0.616 RESID 46 (A): N 120.497 120.497 122.782 -2.285 RESID 46 (A): HA 4.034 4.034 4.178 -0.144 RESID 46 (A): CA 56.501 56.501 55.574 0.927 RESID 46 (A): CB 20.653 20.653 18.217 2.436 RESID 46 (A): H 8.512 8.512 8.767 -0.255 RESID 47 (L): N 116.461 116.461 118.983 -2.522 RESID 47 (L): HA 4.214 4.214 3.879 0.335 RESID 47 (L): CA 58.401 58.401 58.294 0.107 RESID 47 (L): H 8.675 8.675 8.885 -0.210 RESID 48 (K): N 120.970 120.970 120.383 0.587 RESID 48 (K): HA 3.580 3.580 4.330 -0.750 RESID 48 (K): CA 60.727 60.727 60.191 0.536 RESID 48 (K): CB 33.168 33.168 32.534 0.634 RESID 48 (K): H 8.053 8.053 8.461 -0.408 RESID 49 (I): N 120.407 120.407 120.828 -0.421 RESID 49 (I): HA 3.598 3.598 3.742 -0.144 RESID 49 (I): CA 68.102 68.102 65.638 2.464 RESID 49 (I): H 8.783 8.783 8.719 0.064 RESID 50 (A): N 120.445 120.445 123.407 -2.962 RESID 50 (A): HA 4.070 4.070 4.143 -0.073 RESID 50 (A): CA 56.400 56.400 55.266 1.134 RESID 50 (A): CB 18.905 18.905 18.360 0.545 RESID 50 (A): H 8.182 8.182 8.953 -0.771 RESID 51 (Y): N 117.070 117.070 120.654 -3.584 RESID 51 (Y): HA 4.353 4.353 4.076 0.277 RESID 51 (Y): CA 62.353 62.353 60.861 1.492 RESID 51 (Y): H 8.170 8.170 8.875 -0.705 RESID 52 (Y): N 118.548 118.548 116.412 2.136 RESID 52 (Y): HA 4.304 4.304 3.842 0.462 RESID 52 (Y): CA 63.808 63.808 61.384 2.424 RESID 52 (Y): H 9.079 9.079 8.519 0.560 RESID 53 (L): N 115.427 115.427 117.621 -2.194 RESID 53 (L): HA 4.536 4.536 4.197 0.339 RESID 53 (L): CA 55.044 55.044 55.630 -0.586 RESID 53 (L): H 8.417 8.417 8.328 0.089 RESID 54 (N): N 122.105 122.105 116.229 5.876 RESID 54 (N): HA 4.449 4.449 4.514 -0.065 RESID 54 (N): CA 54.691 54.691 54.534 0.157 RESID 54 (N): CB 38.631 38.631 36.524 2.107 RESID 54 (N): H 8.090 8.090 8.050 0.040 RESID 55 (T): N 114.929 114.929 115.550 -0.621 RESID 55 (T): HA 4.933 4.933 4.713 0.220 RESID 55 (T): CA 60.962 60.962 60.297 0.665 RESID 55 (T): CB 75.743 75.743 71.563 4.180 RESID 55 (T): H 8.255 8.255 8.231 0.024 RESID 56 (P): HA 4.596 4.596 4.537 0.059 RESID 56 (P): CA 63.604 63.604 62.739 0.865 RESID 56 (P): CB 32.919 32.919 32.380 0.539 RESID 57 (L): HA 4.070 4.070 4.120 -0.050 RESID 57 (L): CA 60.622 60.622 58.655 1.967 RESID 58 (E): N 123.143 123.143 119.160 3.983 RESID 58 (E): HA 4.874 4.874 4.254 0.620 RESID 58 (E): CA 59.499 59.499 59.293 0.206 RESID 58 (E): H 9.365 9.365 8.583 0.782 RESID 59 (D): N 117.681 117.681 117.597 0.084 RESID 59 (D): HA 4.623 4.623 4.416 0.207 RESID 59 (D): CA 56.462 56.462 56.426 0.036 RESID 59 (D): CB 40.891 40.891 40.675 0.216 RESID 59 (D): H 8.014 8.014 8.031 -0.017 RESID 60 (I): N 119.519 119.519 113.567 5.952 RESID 60 (I): H 8.209 8.209 7.466 0.743 RESID 61 (F): N 115.960 115.960 117.924 -1.964 RESID 61 (F): H 8.532 8.532 8.266 0.266 RESID 62 (Q): N 116.724 116.724 123.134 -6.410 RESID 62 (Q): H 8.752 8.752 8.595 0.157 RESID 63 (W): N 125.611 125.611 123.656 1.955 RESID 63 (W): H 9.476 9.476 8.546 0.930 RESID 64 (Q): N 127.087 127.087 126.957 0.130 RESID 64 (Q): HA 4.179 4.179 4.769 -0.590 RESID 64 (Q): CA 52.402 52.402 52.654 -0.252 RESID 64 (Q): CB 31.573 31.573 30.580 0.993 RESID 64 (Q): H 7.989 7.989 8.482 -0.493 RESID 65 (P): HA 4.682 4.682 4.158 0.524 RESID 65 (P): CA 62.514 62.514 62.822 -0.308 N HA C CA CB H RESID 3 (I): -20.431 0.315 ----- 1.243 4.890 0.467 RESID 4 (N): -0.896 ----- ----- ----- ----- 0.275 RESID 5 (N): 2.740 0.761 ----- -0.021 3.165 0.466 RESID 6 (L): -1.686 -0.094 ----- 2.772 ----- 0.275 RESID 7 (K): 0.057 -0.029 ----- 2.318 2.533 0.594 RESID 8 (L): -3.799 -0.004 ----- 1.398 2.355 0.121 RESID 9 (I): -0.021 0.216 ----- -1.647 0.455 0.464 RESID 10 (R): -0.692 0.006 ----- 2.287 -0.219 0.835 RESID 11 (E): -3.265 0.084 ----- 1.326 0.587 -0.143 RESID 12 (K): 1.245 0.206 ----- 1.084 0.411 -0.245 RESID 13 (K): 1.098 -0.121 ----- 0.491 -0.203 0.234 RESID 14 (K): -0.798 0.007 ----- 1.010 -0.577 -0.098 RESID 15 (I): -1.610 0.323 ----- 1.580 3.467 -1.156 RESID 16 (S): 1.991 -0.041 ----- -0.713 ----- -0.293 RESID 17 (Q): -5.072 -0.273 ----- 2.980 1.434 0.499 RESID 18 (S): -2.160 ----- ----- ----- ----- 0.284 RESID 19 (E): 1.839 0.012 ----- 0.616 1.535 -0.075 RESID 20 (L): -1.265 0.129 ----- 0.627 ----- 0.169 RESID 21 (A): -1.272 -0.187 ----- 1.339 -0.468 0.134 RESID 22 (A): -3.895 0.314 ----- 0.649 0.082 -0.230 RESID 23 (L): 0.644 0.138 ----- 1.183 ----- -0.009 RESID 24 (L): 0.502 0.328 ----- -0.181 ----- -0.110 RESID 25 (E): 2.799 -0.000 ----- 0.925 -0.551 0.082 RESID 26 (V): -4.929 0.437 ----- -0.370 ----- 0.456 RESID 27 (S): -2.773 0.217 ----- -1.352 -0.866 0.263 RESID 28 (R): -9.957 -0.156 ----- 0.685 0.029 -0.689 RESID 29 (Q): 1.573 0.068 ----- 0.972 1.097 -0.091 RESID 30 (T): 3.747 0.464 ----- 2.618 -0.807 0.771 RESID 31 (I): -3.020 0.002 ----- -1.655 -0.893 -0.275 RESID 32 (N): -0.147 -0.203 ----- 2.704 2.554 0.270 RESID 33 (G): 15.600 ----- ----- ----- ----- 0.322 RESID 34 (I): -1.045 0.544 ----- 0.509 1.238 -0.112 RESID 35 (E): 1.079 0.060 ----- 2.030 0.510 0.664 RESID 36 (K): -3.775 0.389 ----- -2.210 -0.602 0.001 RESID 37 (N): 1.782 0.082 ----- 2.530 -0.462 -0.389 RESID 38 (K): -6.478 -0.007 ----- 2.807 -0.877 1.176 RESID 39 (Y): -2.680 0.214 ----- -0.245 ----- -0.614 RESID 40 (N): 0.599 ----- ----- ----- 0.122 0.324 RESID 41 (P): ----- -0.776 ----- 0.858 -0.034 ----- RESID 42 (S): 10.901 0.208 ----- 0.426 ----- -0.065 RESID 43 (L): 0.943 -0.036 ----- 0.882 ----- 0.615 RESID 44 (Q): -3.328 -0.402 ----- 1.948 0.980 0.323 RESID 45 (L): -2.053 -0.212 ----- -2.131 ----- 0.616 RESID 46 (A): -2.285 -0.144 ----- 0.927 2.436 -0.255 RESID 47 (L): -2.522 0.335 ----- 0.107 ----- -0.210 RESID 48 (K): 0.587 -0.750 ----- 0.536 0.634 -0.408 RESID 49 (I): -0.421 -0.144 ----- 2.464 ----- 0.064 RESID 50 (A): -2.962 -0.073 ----- 1.134 0.545 -0.771 RESID 51 (Y): -3.584 0.277 ----- 1.492 ----- -0.705 RESID 52 (Y): 2.136 0.462 ----- 2.424 ----- 0.560 RESID 53 (L): -2.194 0.339 ----- -0.586 ----- 0.089 RESID 54 (N): 5.876 -0.065 ----- 0.157 2.107 0.040 RESID 55 (T): -0.621 0.220 ----- 0.665 4.180 0.024 RESID 56 (P): ----- 0.059 ----- 0.865 0.539 ----- RESID 57 (L): ----- -0.050 ----- 1.967 ----- ----- RESID 58 (E): 3.983 0.620 ----- 0.206 ----- 0.782 RESID 59 (D): 0.084 0.207 ----- 0.036 0.216 -0.017 RESID 60 (I): 5.952 ----- ----- ----- ----- 0.743 RESID 61 (F): -1.964 ----- ----- ----- ----- 0.266 RESID 62 (Q): -6.410 ----- ----- ----- ----- 0.157 RESID 63 (W): 1.955 ----- ----- ----- ----- 0.930 RESID 64 (Q): 0.130 -0.590 ----- -0.252 0.993 -0.493 RESID 65 (P): ----- 0.524 ----- -0.308 ----- ----- DATA CS_STAT_INFO N RMS: 4.676 ppm Count: 60 Average Difference: 0.634 +/- 4.672 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 55 Average Difference: -0.077 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 55 Average Difference: -0.802 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 39 Average Difference: -0.823 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 60 Average Difference: -0.135 +/- 0.474 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.152 2.050 RESID 2 (I): CB 40.032 40.032 38.213 1.819 RESID 2 (I): H 9.148 9.148 7.969 1.179 RESID 3 (I): N 108.681 108.681 115.270 -6.589 RESID 3 (I): HA 4.430 4.430 3.867 0.563 RESID 3 (I): CA 60.911 60.911 61.604 -0.693 RESID 3 (I): CB 39.555 39.555 37.255 2.300 RESID 3 (I): H 9.416 9.416 7.898 1.518 RESID 4 (N): N 123.966 123.966 121.210 2.756 RESID 4 (N): H 9.081 9.081 8.655 0.426 RESID 5 (N): N 120.745 120.745 119.661 1.084 RESID 5 (N): HA 5.429 5.429 4.850 0.579 RESID 5 (N): CA 52.356 52.356 52.643 -0.287 RESID 5 (N): CB 40.713 40.713 38.827 1.886 RESID 5 (N): H 9.369 9.369 8.149 1.220 RESID 6 (L): N 120.594 120.594 122.185 -1.591 RESID 6 (L): HA 3.766 3.766 3.857 -0.091 RESID 6 (L): CA 60.599 60.599 58.374 2.225 RESID 6 (L): H 8.538 8.538 7.831 0.707 RESID 7 (K): N 118.177 118.177 118.031 0.146 RESID 7 (K): HA 3.908 3.908 3.973 -0.065 RESID 7 (K): CA 61.306 61.306 59.108 2.198 RESID 7 (K): CB 33.203 33.203 31.092 2.111 RESID 7 (K): H 8.940 8.940 8.252 0.688 RESID 8 (L): N 116.356 116.356 120.470 -4.114 RESID 8 (L): HA 4.172 4.172 4.075 0.097 RESID 8 (L): CA 58.290 58.290 56.968 1.322 RESID 8 (L): CB 42.928 42.928 40.560 2.368 RESID 8 (L): H 7.687 7.687 7.294 0.393 RESID 9 (I): N 119.134 119.134 119.386 -0.252 RESID 9 (I): HA 3.813 3.813 3.648 0.165 RESID 9 (I): CA 63.858 63.858 65.118 -1.260 RESID 9 (I): CB 37.830 37.830 37.379 0.451 RESID 9 (I): H 8.225 8.225 7.529 0.696 RESID 10 (R): N 120.162 120.162 120.513 -0.351 RESID 10 (R): HA 3.879 3.879 3.865 0.014 RESID 10 (R): CA 61.668 61.668 59.685 1.983 RESID 10 (R): CB 29.399 29.399 29.976 -0.577 RESID 10 (R): H 9.259 9.259 8.079 1.180 RESID 11 (E): N 115.878 115.878 118.604 -2.726 RESID 11 (E): HA 4.172 4.172 4.010 0.162 RESID 11 (E): CA 60.286 60.286 58.779 1.506 RESID 11 (E): CB 29.814 29.814 29.481 0.333 RESID 11 (E): H 8.703 8.703 8.697 0.006 RESID 12 (K): N 122.935 122.935 117.941 4.994 RESID 12 (K): HA 4.206 4.206 4.047 0.159 RESID 12 (K): CA 60.275 60.275 58.608 1.667 RESID 12 (K): CB 32.898 32.898 32.683 0.215 RESID 12 (K): H 8.256 8.256 8.199 0.057 RESID 13 (K): N 116.350 116.350 115.578 0.772 RESID 13 (K): HA 4.296 4.296 4.386 -0.090 RESID 13 (K): CA 55.931 55.931 55.977 -0.046 RESID 13 (K): CB 32.449 32.449 33.123 -0.674 RESID 13 (K): H 7.813 7.813 7.623 0.190 RESID 14 (K): N 115.317 115.317 116.007 -0.690 RESID 14 (K): HA 3.963 3.963 3.994 -0.031 RESID 14 (K): CA 57.788 57.788 56.687 1.101 RESID 14 (K): CB 29.048 29.048 29.851 -0.803 RESID 14 (K): H 8.068 8.068 7.812 0.256 RESID 15 (I): N 118.373 118.373 119.412 -1.039 RESID 15 (I): HA 4.612 4.612 4.241 0.371 RESID 15 (I): CA 60.058 60.058 58.846 1.212 RESID 15 (I): CB 41.796 41.796 38.466 3.330 RESID 15 (I): H 7.573 7.573 8.542 -0.969 RESID 16 (S): N 125.057 125.057 119.152 5.905 RESID 16 (S): HA 4.566 4.566 4.489 0.077 RESID 16 (S): CA 57.781 57.781 57.820 -0.039 RESID 16 (S): H 9.457 9.457 9.172 0.285 RESID 17 (Q): N 120.197 120.197 126.548 -6.351 RESID 17 (Q): HA 3.778 3.778 4.053 -0.275 RESID 17 (Q): CA 62.662 62.662 59.172 3.490 RESID 17 (Q): CB 29.661 29.661 28.693 0.968 RESID 17 (Q): H 9.544 9.544 9.118 0.426 RESID 18 (S): N 112.998 112.998 115.776 -2.778 RESID 18 (S): H 8.985 8.985 7.881 1.104 RESID 19 (E): N 124.112 124.112 121.779 2.333 RESID 19 (E): HA 4.106 4.106 4.114 -0.008 RESID 19 (E): CA 59.513 59.513 58.890 0.623 RESID 19 (E): CB 30.439 30.439 28.909 1.530 RESID 19 (E): H 8.349 8.349 8.419 -0.070 RESID 20 (L): N 119.955 119.955 121.664 -1.709 RESID 20 (L): HA 4.126 4.126 3.968 0.158 RESID 20 (L): CA 58.392 58.392 57.936 0.456 RESID 20 (L): H 8.321 8.321 8.027 0.294 RESID 21 (A): N 119.830 119.830 120.422 -0.592 RESID 21 (A): HA 3.709 3.709 3.963 -0.254 RESID 21 (A): CA 56.272 56.272 54.723 1.549 RESID 21 (A): CB 17.735 17.735 18.291 -0.556 RESID 21 (A): H 8.595 8.595 8.209 0.386 RESID 22 (A): N 117.258 117.258 121.708 -4.450 RESID 22 (A): HA 4.263 4.263 3.960 0.303 RESID 22 (A): CA 55.509 55.509 54.857 0.652 RESID 22 (A): CB 18.530 18.530 18.515 0.015 RESID 22 (A): H 7.818 7.818 7.836 -0.018 RESID 23 (L): N 118.586 118.586 117.031 1.555 RESID 23 (L): HA 3.960 3.960 3.880 0.080 RESID 23 (L): CA 58.000 58.000 56.653 1.347 RESID 23 (L): H 7.537 7.537 7.611 -0.074 RESID 24 (L): N 114.488 114.488 113.502 0.986 RESID 24 (L): HA 4.263 4.263 4.086 0.177 RESID 24 (L): CA 55.694 55.694 55.404 0.291 RESID 24 (L): H 7.448 7.448 7.174 0.274 RESID 25 (E): N 114.895 114.895 113.866 1.029 RESID 25 (E): HA 3.965 3.965 4.023 -0.058 RESID 25 (E): CA 58.048 58.048 56.976 1.072 RESID 25 (E): CB 27.893 27.893 27.721 0.172 RESID 25 (E): H 8.028 8.028 7.635 0.393 RESID 26 (V): N 109.697 109.697 113.650 -3.953 RESID 26 (V): HA 4.873 4.873 4.494 0.379 RESID 26 (V): CA 59.181 59.181 59.626 -0.445 RESID 26 (V): H 7.990 7.990 7.458 0.532 RESID 27 (S): N 114.369 114.369 116.321 -1.952 RESID 27 (S): HA 4.643 4.643 4.492 0.151 RESID 27 (S): CA 57.345 57.345 58.401 -1.056 RESID 27 (S): CB 63.110 63.110 63.740 -0.630 RESID 27 (S): H 8.633 8.633 8.368 0.265 RESID 28 (R): N 115.276 115.276 126.173 -10.897 RESID 28 (R): HA 3.728 3.728 3.912 -0.184 RESID 28 (R): CA 60.758 60.758 60.356 0.402 RESID 28 (R): CB 29.950 29.950 30.093 -0.143 RESID 28 (R): H 8.236 8.236 9.008 -0.772 RESID 29 (Q): N 117.309 117.309 117.688 -0.379 RESID 29 (Q): HA 4.153 4.153 4.303 -0.150 RESID 29 (Q): CA 60.013 60.013 59.173 0.840 RESID 29 (Q): CB 28.468 28.468 27.373 1.095 RESID 29 (Q): H 8.835 8.835 8.921 -0.086 RESID 30 (T): N 119.984 119.984 114.008 5.976 RESID 30 (T): HA 4.418 4.418 4.090 0.328 RESID 30 (T): CA 68.600 68.600 65.535 3.065 RESID 30 (T): CB 67.556 67.556 68.654 -1.098 RESID 30 (T): H 8.136 8.136 7.786 0.350 RESID 31 (I): N 118.828 118.828 122.139 -3.311 RESID 31 (I): HA 3.785 3.785 3.799 -0.014 RESID 31 (I): CA 61.929 61.929 63.696 -1.767 RESID 31 (I): CB 35.977 35.977 37.090 -1.113 RESID 31 (I): H 7.162 7.162 7.908 -0.746 RESID 32 (N): N 118.028 118.028 117.549 0.479 RESID 32 (N): HA 4.330 4.330 4.792 -0.462 RESID 32 (N): CA 58.195 58.195 54.812 3.383 RESID 32 (N): CB 40.145 40.145 37.468 2.677 RESID 32 (N): H 8.668 8.668 8.983 -0.315 RESID 33 (G): N 124.941 124.941 110.024 14.917 RESID 33 (G): H 8.656 8.656 8.210 0.446 RESID 34 (I): N 122.198 122.198 122.308 -0.110 RESID 34 (I): HA 4.284 4.284 3.595 0.689 RESID 34 (I): CA 65.540 65.540 64.523 1.017 RESID 34 (I): CB 39.186 39.186 38.096 1.090 RESID 34 (I): H 8.205 8.205 7.792 0.413 RESID 35 (E): N 120.651 120.651 118.420 2.231 RESID 35 (E): HA 4.213 4.213 4.110 0.103 RESID 35 (E): CA 60.592 60.592 58.798 1.794 RESID 35 (E): CB 29.752 29.752 29.042 0.710 RESID 35 (E): H 8.592 8.592 7.805 0.787 RESID 36 (K): N 115.995 115.995 118.009 -2.014 RESID 36 (K): HA 4.502 4.502 4.074 0.428 RESID 36 (K): CA 56.284 56.284 58.081 -1.798 RESID 36 (K): CB 32.839 32.839 33.087 -0.249 RESID 36 (K): H 8.111 8.111 7.690 0.421 RESID 37 (N): N 114.563 114.563 110.705 3.858 RESID 37 (N): HA 4.748 4.748 4.887 -0.139 RESID 37 (N): CA 55.688 55.688 53.041 2.647 RESID 37 (N): CB 37.804 37.804 38.101 -0.297 RESID 37 (N): H 8.223 8.223 7.303 0.920 RESID 38 (K): N 115.051 115.051 121.837 -6.786 RESID 38 (K): HA 4.421 4.421 4.423 -0.002 RESID 38 (K): CA 56.996 56.996 54.231 2.765 RESID 38 (K): CB 34.136 34.136 34.879 -0.743 RESID 38 (K): H 8.734 8.734 9.203 -0.469 RESID 39 (Y): N 116.976 116.976 118.248 -1.272 RESID 39 (Y): HA 4.609 4.609 4.477 0.132 RESID 39 (Y): CA 56.377 56.377 57.429 -1.052 RESID 39 (Y): H 7.089 7.089 6.895 0.194 RESID 40 (N): N 123.607 123.607 121.091 2.516 RESID 40 (N): CB 39.376 39.376 38.602 0.774 RESID 40 (N): H 8.862 8.862 8.419 0.443 RESID 41 (P): HA 3.789 3.789 4.518 -0.729 RESID 41 (P): CA 63.470 63.470 62.605 0.865 RESID 41 (P): CB 32.461 32.461 32.541 -0.080 RESID 42 (S): N 125.650 125.650 115.344 10.306 RESID 42 (S): HA 4.556 4.556 4.238 0.318 RESID 42 (S): CA 58.198 58.198 58.441 -0.243 RESID 42 (S): H 8.056 8.056 8.348 -0.292 RESID 43 (L): N 120.689 120.689 126.477 -5.788 RESID 43 (L): HA 3.913 3.913 3.928 -0.015 RESID 43 (L): CA 59.245 59.245 58.462 0.783 RESID 43 (L): H 9.296 9.296 8.703 0.593 RESID 44 (Q): N 115.960 115.960 119.547 -3.587 RESID 44 (Q): HA 3.697 3.697 4.175 -0.478 RESID 44 (Q): CA 60.872 60.872 58.817 2.055 RESID 44 (Q): CB 29.150 29.150 28.578 0.572 RESID 44 (Q): H 8.915 8.915 8.463 0.452 RESID 45 (L): N 119.431 119.431 120.517 -1.086 RESID 45 (L): HA 3.892 3.892 4.076 -0.184 RESID 45 (L): CA 55.524 55.524 57.859 -2.335 RESID 45 (L): H 8.093 8.093 8.071 0.022 RESID 46 (A): N 120.497 120.497 122.397 -1.900 RESID 46 (A): HA 4.034 4.034 4.063 -0.029 RESID 46 (A): CA 56.501 56.501 55.429 1.072 RESID 46 (A): CB 20.653 20.653 18.143 2.510 RESID 46 (A): H 8.512 8.512 8.746 -0.234 RESID 47 (L): N 116.461 116.461 118.770 -2.309 RESID 47 (L): HA 4.214 4.214 3.949 0.265 RESID 47 (L): CA 58.401 58.401 58.037 0.364 RESID 47 (L): H 8.675 8.675 8.255 0.420 RESID 48 (K): N 120.970 120.970 120.098 0.872 RESID 48 (K): HA 3.580 3.580 4.222 -0.642 RESID 48 (K): CA 60.727 60.727 60.021 0.706 RESID 48 (K): CB 33.168 33.168 32.485 0.683 RESID 48 (K): H 8.053 8.053 8.073 -0.020 RESID 49 (I): N 120.407 120.407 121.142 -0.735 RESID 49 (I): HA 3.598 3.598 3.772 -0.174 RESID 49 (I): CA 68.102 68.102 65.692 2.410 RESID 49 (I): H 8.783 8.783 8.681 0.102 RESID 50 (A): N 120.445 120.445 123.559 -3.114 RESID 50 (A): HA 4.070 4.070 4.187 -0.117 RESID 50 (A): CA 56.400 56.400 55.117 1.283 RESID 50 (A): CB 18.905 18.905 18.412 0.493 RESID 50 (A): H 8.182 8.182 8.619 -0.437 RESID 51 (Y): N 117.070 117.070 119.045 -1.975 RESID 51 (Y): HA 4.353 4.353 4.059 0.294 RESID 51 (Y): CA 62.353 62.353 62.603 -0.250 RESID 51 (Y): H 8.170 8.170 8.347 -0.177 RESID 52 (Y): N 118.548 118.548 116.756 1.792 RESID 52 (Y): HA 4.304 4.304 4.295 0.009 RESID 52 (Y): CA 63.808 63.808 61.569 2.239 RESID 52 (Y): H 9.079 9.079 8.653 0.426 RESID 53 (L): N 115.427 115.427 119.649 -4.222 RESID 53 (L): HA 4.536 4.536 4.205 0.331 RESID 53 (L): CA 55.044 55.044 57.394 -2.350 RESID 53 (L): H 8.417 8.417 8.525 -0.108 RESID 54 (N): N 122.105 122.105 113.308 8.797 RESID 54 (N): HA 4.449 4.449 4.570 -0.121 RESID 54 (N): CA 54.691 54.691 53.366 1.325 RESID 54 (N): CB 38.631 38.631 36.687 1.944 RESID 54 (N): H 8.090 8.090 8.217 -0.127 RESID 55 (T): N 114.929 114.929 114.544 0.385 RESID 55 (T): HA 4.933 4.933 4.584 0.349 RESID 55 (T): CA 60.962 60.962 60.305 0.657 RESID 55 (T): CB 75.743 75.743 71.791 3.952 RESID 55 (T): H 8.255 8.255 8.024 0.231 RESID 56 (P): HA 4.596 4.596 4.399 0.197 RESID 56 (P): CA 63.604 63.604 62.735 0.869 RESID 56 (P): CB 32.919 32.919 32.284 0.635 RESID 57 (L): HA 4.070 4.070 4.150 -0.080 RESID 57 (L): CA 60.622 60.622 58.370 2.252 RESID 58 (E): N 123.143 123.143 117.298 5.845 RESID 58 (E): HA 4.874 4.874 4.348 0.526 RESID 58 (E): CA 59.499 59.499 59.369 0.130 RESID 58 (E): H 9.365 9.365 8.800 0.565 RESID 59 (D): N 117.681 117.681 120.295 -2.614 RESID 59 (D): HA 4.623 4.623 4.444 0.179 RESID 59 (D): CA 56.462 56.462 56.209 0.254 RESID 59 (D): CB 40.891 40.891 40.732 0.159 RESID 59 (D): H 8.014 8.014 7.635 0.379 RESID 60 (I): N 119.519 119.519 117.800 1.719 RESID 60 (I): H 8.209 8.209 7.487 0.722 RESID 61 (F): N 115.960 115.960 116.853 -0.893 RESID 61 (F): H 8.532 8.532 8.515 0.017 RESID 62 (Q): N 116.724 116.724 122.649 -5.925 RESID 62 (Q): H 8.752 8.752 8.484 0.268 RESID 63 (W): N 125.611 125.611 120.801 4.810 RESID 63 (W): H 9.476 9.476 8.625 0.851 RESID 64 (Q): N 127.087 127.087 124.450 2.637 RESID 64 (Q): HA 4.179 4.179 4.812 -0.633 RESID 64 (Q): CA 52.402 52.402 53.390 -0.988 RESID 64 (Q): CB 31.573 31.573 28.443 3.130 RESID 64 (Q): H 7.989 7.989 8.244 -0.255 RESID 65 (P): HA 4.682 4.682 4.339 0.343 RESID 65 (P): CA 62.514 62.514 64.466 -1.952 N HA C CA CB H RESID 3 (I): -6.589 0.563 ----- -0.693 2.300 1.518 RESID 4 (N): 2.756 ----- ----- ----- ----- 0.426 RESID 5 (N): 1.084 0.579 ----- -0.287 1.886 1.220 RESID 6 (L): -1.591 -0.091 ----- 2.225 ----- 0.707 RESID 7 (K): 0.146 -0.065 ----- 2.198 2.111 0.688 RESID 8 (L): -4.114 0.097 ----- 1.322 2.368 0.393 RESID 9 (I): -0.252 0.165 ----- -1.260 0.451 0.696 RESID 10 (R): -0.351 0.014 ----- 1.983 -0.577 1.180 RESID 11 (E): -2.726 0.162 ----- 1.506 0.333 0.006 RESID 12 (K): 4.994 0.159 ----- 1.667 0.215 0.057 RESID 13 (K): 0.772 -0.090 ----- -0.046 -0.674 0.190 RESID 14 (K): -0.690 -0.031 ----- 1.101 -0.803 0.256 RESID 15 (I): -1.039 0.371 ----- 1.212 3.330 -0.969 RESID 16 (S): 5.905 0.077 ----- -0.039 ----- 0.285 RESID 17 (Q): -6.351 -0.275 ----- 3.490 0.968 0.426 RESID 18 (S): -2.778 ----- ----- ----- ----- 1.104 RESID 19 (E): 2.333 -0.008 ----- 0.623 1.530 -0.070 RESID 20 (L): -1.709 0.158 ----- 0.456 ----- 0.294 RESID 21 (A): -0.592 -0.254 ----- 1.549 -0.556 0.386 RESID 22 (A): -4.450 0.303 ----- 0.652 0.015 -0.018 RESID 23 (L): 1.555 0.080 ----- 1.347 ----- -0.074 RESID 24 (L): 0.986 0.177 ----- 0.291 ----- 0.274 RESID 25 (E): 1.029 -0.058 ----- 1.072 0.172 0.393 RESID 26 (V): -3.953 0.379 ----- -0.445 ----- 0.532 RESID 27 (S): -1.952 0.151 ----- -1.056 -0.630 0.265 RESID 28 (R): -10.897 -0.184 ----- 0.402 -0.143 -0.772 RESID 29 (Q): -0.379 -0.150 ----- 0.840 1.095 -0.086 RESID 30 (T): 5.976 0.328 ----- 3.065 -1.098 0.350 RESID 31 (I): -3.311 -0.014 ----- -1.767 -1.113 -0.746 RESID 32 (N): 0.479 -0.462 ----- 3.383 2.677 -0.315 RESID 33 (G): 14.917 ----- ----- ----- ----- 0.446 RESID 34 (I): -0.110 0.689 ----- 1.017 1.090 0.413 RESID 35 (E): 2.231 0.103 ----- 1.794 0.710 0.787 RESID 36 (K): -2.014 0.428 ----- -1.798 -0.249 0.421 RESID 37 (N): 3.858 -0.139 ----- 2.647 -0.297 0.920 RESID 38 (K): -6.786 -0.002 ----- 2.765 -0.743 -0.469 RESID 39 (Y): -1.272 0.132 ----- -1.052 ----- 0.194 RESID 40 (N): 2.516 ----- ----- ----- 0.774 0.443 RESID 41 (P): ----- -0.729 ----- 0.865 -0.080 ----- RESID 42 (S): 10.306 0.318 ----- -0.243 ----- -0.292 RESID 43 (L): -5.788 -0.015 ----- 0.783 ----- 0.593 RESID 44 (Q): -3.587 -0.478 ----- 2.055 0.572 0.452 RESID 45 (L): -1.086 -0.184 ----- -2.335 ----- 0.022 RESID 46 (A): -1.900 -0.029 ----- 1.072 2.510 -0.234 RESID 47 (L): -2.309 0.265 ----- 0.364 ----- 0.420 RESID 48 (K): 0.872 -0.642 ----- 0.706 0.683 -0.020 RESID 49 (I): -0.735 -0.174 ----- 2.410 ----- 0.102 RESID 50 (A): -3.114 -0.117 ----- 1.283 0.493 -0.437 RESID 51 (Y): -1.975 0.294 ----- -0.250 ----- -0.177 RESID 52 (Y): 1.792 0.009 ----- 2.239 ----- 0.426 RESID 53 (L): -4.222 0.331 ----- -2.350 ----- -0.108 RESID 54 (N): 8.797 -0.121 ----- 1.325 1.944 -0.127 RESID 55 (T): 0.385 0.349 ----- 0.657 3.952 0.231 RESID 56 (P): ----- 0.197 ----- 0.869 0.635 ----- RESID 57 (L): ----- -0.080 ----- 2.252 ----- ----- RESID 58 (E): 5.845 0.526 ----- 0.130 ----- 0.565 RESID 59 (D): -2.614 0.179 ----- 0.254 0.159 0.379 RESID 60 (I): 1.719 ----- ----- ----- ----- 0.722 RESID 61 (F): -0.893 ----- ----- ----- ----- 0.017 RESID 62 (Q): -5.925 ----- ----- ----- ----- 0.268 RESID 63 (W): 4.810 ----- ----- ----- ----- 0.851 RESID 64 (Q): 2.637 -0.633 ----- -0.988 3.130 -0.255 RESID 65 (P): ----- 0.343 ----- -1.952 ----- ----- DATA CS_STAT_INFO N RMS: 4.278 ppm Count: 60 Average Difference: 0.122 +/- 4.313 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 55 Average Difference: -0.053 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.579 ppm Count: 55 Average Difference: -0.715 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 39 Average Difference: -0.794 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 60 Average Difference: -0.272 +/- 0.493 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 123.524 -0.322 RESID 2 (I): CB 40.032 40.032 38.651 1.381 RESID 2 (I): H 9.148 9.148 7.920 1.228 RESID 3 (I): N 108.681 108.681 127.551 -18.870 RESID 3 (I): HA 4.430 4.430 4.291 0.139 RESID 3 (I): CA 60.911 60.911 60.190 0.721 RESID 3 (I): CB 39.555 39.555 38.971 0.584 RESID 3 (I): H 9.416 9.416 8.594 0.822 RESID 4 (N): N 123.966 123.966 126.718 -2.752 RESID 4 (N): H 9.081 9.081 9.011 0.070 RESID 5 (N): N 120.745 120.745 122.341 -1.596 RESID 5 (N): HA 5.429 5.429 4.735 0.694 RESID 5 (N): CA 52.356 52.356 52.211 0.145 RESID 5 (N): CB 40.713 40.713 38.410 2.303 RESID 5 (N): H 9.369 9.369 8.777 0.592 RESID 6 (L): N 120.594 120.594 124.288 -3.694 RESID 6 (L): HA 3.766 3.766 3.875 -0.109 RESID 6 (L): CA 60.599 60.599 57.745 2.853 RESID 6 (L): H 8.538 8.538 7.936 0.602 RESID 7 (K): N 118.177 118.177 118.557 -0.380 RESID 7 (K): HA 3.908 3.908 3.903 0.005 RESID 7 (K): CA 61.306 61.306 59.153 2.153 RESID 7 (K): CB 33.203 33.203 31.115 2.088 RESID 7 (K): H 8.940 8.940 8.091 0.849 RESID 8 (L): N 116.356 116.356 118.962 -2.606 RESID 8 (L): HA 4.172 4.172 4.147 0.025 RESID 8 (L): CA 58.290 58.290 57.076 1.214 RESID 8 (L): CB 42.928 42.928 40.611 2.317 RESID 8 (L): H 7.687 7.687 7.673 0.014 RESID 9 (I): N 119.134 119.134 117.821 1.313 RESID 9 (I): HA 3.813 3.813 3.619 0.194 RESID 9 (I): CA 63.858 63.858 64.827 -0.969 RESID 9 (I): CB 37.830 37.830 37.423 0.407 RESID 9 (I): H 8.225 8.225 7.337 0.888 RESID 10 (R): N 120.162 120.162 121.090 -0.928 RESID 10 (R): HA 3.879 3.879 3.886 -0.007 RESID 10 (R): CA 61.668 61.668 59.508 2.160 RESID 10 (R): CB 29.399 29.399 30.278 -0.879 RESID 10 (R): H 9.259 9.259 8.562 0.697 RESID 11 (E): N 115.878 115.878 118.648 -2.770 RESID 11 (E): HA 4.172 4.172 4.132 0.040 RESID 11 (E): CA 60.286 60.286 59.017 1.268 RESID 11 (E): CB 29.814 29.814 28.564 1.250 RESID 11 (E): H 8.703 8.703 9.030 -0.327 RESID 12 (K): N 122.935 122.935 120.955 1.980 RESID 12 (K): HA 4.206 4.206 4.019 0.187 RESID 12 (K): CA 60.275 60.275 59.093 1.182 RESID 12 (K): CB 32.898 32.898 32.453 0.445 RESID 12 (K): H 8.256 8.256 7.849 0.407 RESID 13 (K): N 116.350 116.350 115.619 0.731 RESID 13 (K): HA 4.296 4.296 4.311 -0.015 RESID 13 (K): CA 55.931 55.931 55.728 0.203 RESID 13 (K): CB 32.449 32.449 32.868 -0.419 RESID 13 (K): H 7.813 7.813 7.586 0.227 RESID 14 (K): N 115.317 115.317 115.811 -0.494 RESID 14 (K): HA 3.963 3.963 3.999 -0.036 RESID 14 (K): CA 57.788 57.788 56.717 1.071 RESID 14 (K): CB 29.048 29.048 29.881 -0.833 RESID 14 (K): H 8.068 8.068 7.584 0.484 RESID 15 (I): N 118.373 118.373 119.774 -1.401 RESID 15 (I): HA 4.612 4.612 4.157 0.455 RESID 15 (I): CA 60.058 60.058 59.324 0.734 RESID 15 (I): CB 41.796 41.796 37.794 4.002 RESID 15 (I): H 7.573 7.573 8.418 -0.845 RESID 16 (S): N 125.057 125.057 121.879 3.178 RESID 16 (S): HA 4.566 4.566 4.419 0.147 RESID 16 (S): CA 57.781 57.781 58.404 -0.623 RESID 16 (S): H 9.457 9.457 9.737 -0.280 RESID 17 (Q): N 120.197 120.197 127.193 -6.996 RESID 17 (Q): HA 3.778 3.778 4.124 -0.346 RESID 17 (Q): CA 62.662 62.662 59.188 3.474 RESID 17 (Q): CB 29.661 29.661 28.436 1.225 RESID 17 (Q): H 9.544 9.544 9.116 0.428 RESID 18 (S): N 112.998 112.998 115.560 -2.562 RESID 18 (S): H 8.985 8.985 8.012 0.973 RESID 19 (E): N 124.112 124.112 121.931 2.181 RESID 19 (E): HA 4.106 4.106 4.080 0.026 RESID 19 (E): CA 59.513 59.513 58.774 0.739 RESID 19 (E): CB 30.439 30.439 28.921 1.518 RESID 19 (E): H 8.349 8.349 8.330 0.019 RESID 20 (L): N 119.955 119.955 121.868 -1.913 RESID 20 (L): HA 4.126 4.126 3.894 0.232 RESID 20 (L): CA 58.392 58.392 58.220 0.172 RESID 20 (L): H 8.321 8.321 8.257 0.064 RESID 21 (A): N 119.830 119.830 120.956 -1.126 RESID 21 (A): HA 3.709 3.709 3.905 -0.196 RESID 21 (A): CA 56.272 56.272 55.054 1.218 RESID 21 (A): CB 17.735 17.735 17.970 -0.235 RESID 21 (A): H 8.595 8.595 8.773 -0.178 RESID 22 (A): N 117.258 117.258 121.991 -4.733 RESID 22 (A): HA 4.263 4.263 3.955 0.308 RESID 22 (A): CA 55.509 55.509 54.817 0.692 RESID 22 (A): CB 18.530 18.530 18.454 0.076 RESID 22 (A): H 7.818 7.818 7.977 -0.159 RESID 23 (L): N 118.586 118.586 118.236 0.350 RESID 23 (L): HA 3.960 3.960 3.642 0.318 RESID 23 (L): CA 58.000 58.000 57.022 0.978 RESID 23 (L): H 7.537 7.537 8.157 -0.620 RESID 24 (L): N 114.488 114.488 116.093 -1.605 RESID 24 (L): HA 4.263 4.263 4.146 0.117 RESID 24 (L): CA 55.694 55.694 56.272 -0.578 RESID 24 (L): H 7.448 7.448 8.028 -0.580 RESID 25 (E): N 114.895 114.895 113.206 1.689 RESID 25 (E): HA 3.965 3.965 4.076 -0.111 RESID 25 (E): CA 58.048 58.048 57.088 0.960 RESID 25 (E): CB 27.893 27.893 27.150 0.743 RESID 25 (E): H 8.028 8.028 8.005 0.023 RESID 26 (V): N 109.697 109.697 113.286 -3.589 RESID 26 (V): HA 4.873 4.873 4.483 0.390 RESID 26 (V): CA 59.181 59.181 59.345 -0.164 RESID 26 (V): H 7.990 7.990 7.863 0.127 RESID 27 (S): N 114.369 114.369 115.190 -0.821 RESID 27 (S): HA 4.643 4.643 4.482 0.161 RESID 27 (S): CA 57.345 57.345 58.152 -0.807 RESID 27 (S): CB 63.110 63.110 64.047 -0.937 RESID 27 (S): H 8.633 8.633 8.314 0.319 RESID 28 (R): N 115.276 115.276 126.545 -11.269 RESID 28 (R): HA 3.728 3.728 3.921 -0.193 RESID 28 (R): CA 60.758 60.758 60.198 0.560 RESID 28 (R): CB 29.950 29.950 30.025 -0.075 RESID 28 (R): H 8.236 8.236 8.984 -0.748 RESID 29 (Q): N 117.309 117.309 118.558 -1.249 RESID 29 (Q): HA 4.153 4.153 4.266 -0.113 RESID 29 (Q): CA 60.013 60.013 59.271 0.742 RESID 29 (Q): CB 28.468 28.468 27.263 1.205 RESID 29 (Q): H 8.835 8.835 8.854 -0.019 RESID 30 (T): N 119.984 119.984 113.441 6.543 RESID 30 (T): HA 4.418 4.418 4.090 0.328 RESID 30 (T): CA 68.600 68.600 65.653 2.947 RESID 30 (T): CB 67.556 67.556 68.512 -0.956 RESID 30 (T): H 8.136 8.136 7.846 0.290 RESID 31 (I): N 118.828 118.828 121.988 -3.160 RESID 31 (I): HA 3.785 3.785 3.778 0.007 RESID 31 (I): CA 61.929 61.929 63.748 -1.819 RESID 31 (I): CB 35.977 35.977 37.084 -1.107 RESID 31 (I): H 7.162 7.162 7.726 -0.564 RESID 32 (N): N 118.028 118.028 117.158 0.870 RESID 32 (N): HA 4.330 4.330 4.765 -0.435 RESID 32 (N): CA 58.195 58.195 54.708 3.487 RESID 32 (N): CB 40.145 40.145 37.602 2.543 RESID 32 (N): H 8.668 8.668 8.965 -0.297 RESID 33 (G): N 124.941 124.941 108.841 16.100 RESID 33 (G): H 8.656 8.656 7.335 1.321 RESID 34 (I): N 122.198 122.198 121.618 0.580 RESID 34 (I): HA 4.284 4.284 3.784 0.500 RESID 34 (I): CA 65.540 65.540 64.460 1.080 RESID 34 (I): CB 39.186 39.186 38.075 1.111 RESID 34 (I): H 8.205 8.205 7.740 0.465 RESID 35 (E): N 120.651 120.651 116.445 4.206 RESID 35 (E): HA 4.213 4.213 4.264 -0.051 RESID 35 (E): CA 60.592 60.592 57.959 2.633 RESID 35 (E): CB 29.752 29.752 29.653 0.099 RESID 35 (E): H 8.592 8.592 7.782 0.810 RESID 36 (K): N 115.995 115.995 121.115 -5.120 RESID 36 (K): HA 4.502 4.502 4.196 0.306 RESID 36 (K): CA 56.284 56.284 55.039 1.245 RESID 36 (K): CB 32.839 32.839 30.097 2.742 RESID 36 (K): H 8.111 8.111 7.478 0.633 RESID 37 (N): N 114.563 114.563 116.625 -2.062 RESID 37 (N): HA 4.748 4.748 4.264 0.484 RESID 37 (N): CA 55.688 55.688 55.004 0.684 RESID 37 (N): CB 37.804 37.804 37.836 -0.032 RESID 37 (N): H 8.223 8.223 8.464 -0.241 RESID 38 (K): N 115.051 115.051 119.806 -4.755 RESID 38 (K): HA 4.421 4.421 4.074 0.347 RESID 38 (K): CA 56.996 56.996 57.313 -0.317 RESID 38 (K): CB 34.136 34.136 33.413 0.723 RESID 38 (K): H 8.734 8.734 7.399 1.335 RESID 39 (Y): N 116.976 116.976 113.632 3.344 RESID 39 (Y): HA 4.609 4.609 4.776 -0.167 RESID 39 (Y): CA 56.377 56.377 54.065 2.312 RESID 39 (Y): H 7.089 7.089 7.174 -0.085 RESID 40 (N): N 123.607 123.607 118.317 5.290 RESID 40 (N): CB 39.376 39.376 38.333 1.043 RESID 40 (N): H 8.862 8.862 8.475 0.387 RESID 41 (P): HA 3.789 3.789 4.536 -0.747 RESID 41 (P): CA 63.470 63.470 62.534 0.936 RESID 41 (P): CB 32.461 32.461 32.596 -0.136 RESID 42 (S): N 125.650 125.650 114.836 10.814 RESID 42 (S): HA 4.556 4.556 4.234 0.322 RESID 42 (S): CA 58.198 58.198 58.409 -0.211 RESID 42 (S): H 8.056 8.056 8.216 -0.160 RESID 43 (L): N 120.689 120.689 125.249 -4.560 RESID 43 (L): HA 3.913 3.913 3.869 0.044 RESID 43 (L): CA 59.245 59.245 58.514 0.731 RESID 43 (L): H 9.296 9.296 8.746 0.550 RESID 44 (Q): N 115.960 115.960 118.653 -2.693 RESID 44 (Q): HA 3.697 3.697 4.088 -0.391 RESID 44 (Q): CA 60.872 60.872 58.718 2.154 RESID 44 (Q): CB 29.150 29.150 28.332 0.818 RESID 44 (Q): H 8.915 8.915 8.523 0.392 RESID 45 (L): N 119.431 119.431 120.185 -0.754 RESID 45 (L): HA 3.892 3.892 4.042 -0.150 RESID 45 (L): CA 55.524 55.524 57.358 -1.834 RESID 45 (L): H 8.093 8.093 7.868 0.225 RESID 46 (A): N 120.497 120.497 122.286 -1.789 RESID 46 (A): HA 4.034 4.034 3.871 0.163 RESID 46 (A): CA 56.501 56.501 55.294 1.207 RESID 46 (A): CB 20.653 20.653 17.855 2.798 RESID 46 (A): H 8.512 8.512 8.781 -0.269 RESID 47 (L): N 116.461 116.461 118.092 -1.631 RESID 47 (L): HA 4.214 4.214 3.685 0.529 RESID 47 (L): CA 58.401 58.401 57.523 0.879 RESID 47 (L): H 8.675 8.675 7.579 1.096 RESID 48 (K): N 120.970 120.970 120.065 0.905 RESID 48 (K): HA 3.580 3.580 3.885 -0.305 RESID 48 (K): CA 60.727 60.727 59.802 0.925 RESID 48 (K): CB 33.168 33.168 32.265 0.903 RESID 48 (K): H 8.053 8.053 7.431 0.622 RESID 49 (I): N 120.407 120.407 120.230 0.177 RESID 49 (I): HA 3.598 3.598 3.749 -0.151 RESID 49 (I): CA 68.102 68.102 65.685 2.417 RESID 49 (I): H 8.783 8.783 8.406 0.377 RESID 50 (A): N 120.445 120.445 123.231 -2.786 RESID 50 (A): HA 4.070 4.070 4.132 -0.062 RESID 50 (A): CA 56.400 56.400 55.248 1.151 RESID 50 (A): CB 18.905 18.905 18.298 0.607 RESID 50 (A): H 8.182 8.182 8.259 -0.077 RESID 51 (Y): N 117.070 117.070 119.272 -2.202 RESID 51 (Y): HA 4.353 4.353 4.112 0.241 RESID 51 (Y): CA 62.353 62.353 59.536 2.817 RESID 51 (Y): H 8.170 8.170 8.350 -0.180 RESID 52 (Y): N 118.548 118.548 117.535 1.013 RESID 52 (Y): HA 4.304 4.304 4.258 0.046 RESID 52 (Y): CA 63.808 63.808 61.712 2.096 RESID 52 (Y): H 9.079 9.079 8.602 0.477 RESID 53 (L): N 115.427 115.427 116.857 -1.430 RESID 53 (L): HA 4.536 4.536 4.193 0.343 RESID 53 (L): CA 55.044 55.044 55.788 -0.744 RESID 53 (L): H 8.417 8.417 8.491 -0.074 RESID 54 (N): N 122.105 122.105 115.846 6.259 RESID 54 (N): HA 4.449 4.449 4.515 -0.066 RESID 54 (N): CA 54.691 54.691 53.925 0.766 RESID 54 (N): CB 38.631 38.631 36.651 1.980 RESID 54 (N): H 8.090 8.090 8.288 -0.198 RESID 55 (T): N 114.929 114.929 115.192 -0.263 RESID 55 (T): HA 4.933 4.933 4.805 0.128 RESID 55 (T): CA 60.962 60.962 59.727 1.234 RESID 55 (T): CB 75.743 75.743 71.183 4.560 RESID 55 (T): H 8.255 8.255 8.356 -0.101 RESID 56 (P): HA 4.596 4.596 4.439 0.157 RESID 56 (P): CA 63.604 63.604 62.537 1.067 RESID 56 (P): CB 32.919 32.919 32.398 0.521 RESID 57 (L): HA 4.070 4.070 4.026 0.044 RESID 57 (L): CA 60.622 60.622 57.565 3.057 RESID 58 (E): N 123.143 123.143 118.081 5.062 RESID 58 (E): HA 4.874 4.874 3.912 0.962 RESID 58 (E): CA 59.499 59.499 59.748 -0.249 RESID 58 (E): H 9.365 9.365 8.766 0.599 RESID 59 (D): N 117.681 117.681 116.476 1.205 RESID 59 (D): HA 4.623 4.623 4.517 0.106 RESID 59 (D): CA 56.462 56.462 56.061 0.401 RESID 59 (D): CB 40.891 40.891 40.452 0.439 RESID 59 (D): H 8.014 8.014 7.588 0.426 RESID 60 (I): N 119.519 119.519 114.619 4.900 RESID 60 (I): H 8.209 8.209 7.195 1.014 RESID 61 (F): N 115.960 115.960 118.388 -2.428 RESID 61 (F): H 8.532 8.532 7.547 0.985 RESID 62 (Q): N 116.724 116.724 120.786 -4.062 RESID 62 (Q): H 8.752 8.752 8.086 0.666 RESID 63 (W): N 125.611 125.611 122.207 3.404 RESID 63 (W): H 9.476 9.476 8.515 0.961 RESID 64 (Q): N 127.087 127.087 125.698 1.389 RESID 64 (Q): HA 4.179 4.179 4.662 -0.483 RESID 64 (Q): CA 52.402 52.402 53.590 -1.188 RESID 64 (Q): CB 31.573 31.573 29.689 1.883 RESID 64 (Q): H 7.989 7.989 8.609 -0.620 RESID 65 (P): HA 4.682 4.682 4.247 0.434 RESID 65 (P): CA 62.514 62.514 63.824 -1.310 N HA C CA CB H RESID 3 (I): -18.870 0.139 ----- 0.721 0.584 0.822 RESID 4 (N): -2.752 ----- ----- ----- ----- 0.070 RESID 5 (N): -1.596 0.694 ----- 0.145 2.303 0.592 RESID 6 (L): -3.694 -0.109 ----- 2.853 ----- 0.602 RESID 7 (K): -0.380 0.005 ----- 2.153 2.088 0.849 RESID 8 (L): -2.606 0.025 ----- 1.214 2.317 0.014 RESID 9 (I): 1.313 0.194 ----- -0.969 0.407 0.888 RESID 10 (R): -0.928 -0.007 ----- 2.160 -0.879 0.697 RESID 11 (E): -2.770 0.040 ----- 1.268 1.250 -0.327 RESID 12 (K): 1.980 0.187 ----- 1.182 0.445 0.407 RESID 13 (K): 0.731 -0.015 ----- 0.203 -0.419 0.227 RESID 14 (K): -0.494 -0.036 ----- 1.071 -0.833 0.484 RESID 15 (I): -1.401 0.455 ----- 0.734 4.002 -0.845 RESID 16 (S): 3.178 0.147 ----- -0.623 ----- -0.280 RESID 17 (Q): -6.996 -0.346 ----- 3.474 1.225 0.428 RESID 18 (S): -2.562 ----- ----- ----- ----- 0.973 RESID 19 (E): 2.181 0.026 ----- 0.739 1.518 0.019 RESID 20 (L): -1.913 0.232 ----- 0.172 ----- 0.064 RESID 21 (A): -1.126 -0.196 ----- 1.218 -0.235 -0.178 RESID 22 (A): -4.733 0.308 ----- 0.692 0.076 -0.159 RESID 23 (L): 0.350 0.318 ----- 0.978 ----- -0.620 RESID 24 (L): -1.605 0.117 ----- -0.578 ----- -0.580 RESID 25 (E): 1.689 -0.111 ----- 0.960 0.743 0.023 RESID 26 (V): -3.589 0.390 ----- -0.164 ----- 0.127 RESID 27 (S): -0.821 0.161 ----- -0.807 -0.937 0.319 RESID 28 (R): -11.269 -0.193 ----- 0.560 -0.075 -0.748 RESID 29 (Q): -1.249 -0.113 ----- 0.742 1.205 -0.019 RESID 30 (T): 6.543 0.328 ----- 2.947 -0.956 0.290 RESID 31 (I): -3.160 0.007 ----- -1.819 -1.107 -0.564 RESID 32 (N): 0.870 -0.435 ----- 3.487 2.543 -0.297 RESID 33 (G): 16.100 ----- ----- ----- ----- 1.321 RESID 34 (I): 0.580 0.500 ----- 1.080 1.111 0.465 RESID 35 (E): 4.206 -0.051 ----- 2.633 0.099 0.810 RESID 36 (K): -5.120 0.306 ----- 1.245 2.742 0.633 RESID 37 (N): -2.062 0.484 ----- 0.684 -0.032 -0.241 RESID 38 (K): -4.755 0.347 ----- -0.317 0.723 1.335 RESID 39 (Y): 3.344 -0.167 ----- 2.312 ----- -0.085 RESID 40 (N): 5.290 ----- ----- ----- 1.043 0.387 RESID 41 (P): ----- -0.747 ----- 0.936 -0.136 ----- RESID 42 (S): 10.814 0.322 ----- -0.211 ----- -0.160 RESID 43 (L): -4.560 0.044 ----- 0.731 ----- 0.550 RESID 44 (Q): -2.693 -0.391 ----- 2.154 0.818 0.392 RESID 45 (L): -0.754 -0.150 ----- -1.834 ----- 0.225 RESID 46 (A): -1.789 0.163 ----- 1.207 2.798 -0.269 RESID 47 (L): -1.631 0.529 ----- 0.879 ----- 1.096 RESID 48 (K): 0.905 -0.305 ----- 0.925 0.903 0.622 RESID 49 (I): 0.177 -0.151 ----- 2.417 ----- 0.377 RESID 50 (A): -2.786 -0.062 ----- 1.151 0.607 -0.077 RESID 51 (Y): -2.202 0.241 ----- 2.817 ----- -0.180 RESID 52 (Y): 1.013 0.046 ----- 2.096 ----- 0.477 RESID 53 (L): -1.430 0.343 ----- -0.744 ----- -0.074 RESID 54 (N): 6.259 -0.066 ----- 0.766 1.980 -0.198 RESID 55 (T): -0.263 0.128 ----- 1.234 4.560 -0.101 RESID 56 (P): ----- 0.157 ----- 1.067 0.521 ----- RESID 57 (L): ----- 0.044 ----- 3.057 ----- ----- RESID 58 (E): 5.062 0.962 ----- -0.249 ----- 0.599 RESID 59 (D): 1.205 0.106 ----- 0.401 0.439 0.426 RESID 60 (I): 4.900 ----- ----- ----- ----- 1.014 RESID 61 (F): -2.428 ----- ----- ----- ----- 0.985 RESID 62 (Q): -4.062 ----- ----- ----- ----- 0.666 RESID 63 (W): 3.404 ----- ----- ----- ----- 0.961 RESID 64 (Q): 1.389 -0.483 ----- -1.188 1.883 -0.620 RESID 65 (P): ----- 0.434 ----- -1.310 ----- ----- DATA CS_STAT_INFO N RMS: 4.772 ppm Count: 60 Average Difference: 0.465 +/- 4.789 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 55 Average Difference: -0.087 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.550 ppm Count: 55 Average Difference: -0.885 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 39 Average Difference: -0.941 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 60 Average Difference: -0.264 +/- 0.538 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.128 2.074 RESID 2 (I): CB 40.032 40.032 36.601 3.431 RESID 2 (I): H 9.148 9.148 8.341 0.807 RESID 3 (I): N 108.681 108.681 116.586 -7.905 RESID 3 (I): HA 4.430 4.430 3.770 0.660 RESID 3 (I): CA 60.911 60.911 62.170 -1.259 RESID 3 (I): CB 39.555 39.555 37.105 2.450 RESID 3 (I): H 9.416 9.416 7.919 1.497 RESID 4 (N): N 123.966 123.966 119.974 3.992 RESID 4 (N): H 9.081 9.081 8.473 0.608 RESID 5 (N): N 120.745 120.745 123.633 -2.888 RESID 5 (N): HA 5.429 5.429 5.031 0.398 RESID 5 (N): CA 52.356 52.356 51.826 0.530 RESID 5 (N): CB 40.713 40.713 39.360 1.353 RESID 5 (N): H 9.369 9.369 9.187 0.182 RESID 6 (L): N 120.594 120.594 123.084 -2.490 RESID 6 (L): HA 3.766 3.766 3.818 -0.052 RESID 6 (L): CA 60.599 60.599 58.529 2.070 RESID 6 (L): H 8.538 8.538 8.060 0.478 RESID 7 (K): N 118.177 118.177 116.849 1.328 RESID 7 (K): HA 3.908 3.908 4.013 -0.105 RESID 7 (K): CA 61.306 61.306 59.143 2.163 RESID 7 (K): CB 33.203 33.203 31.364 1.839 RESID 7 (K): H 8.940 8.940 8.473 0.467 RESID 8 (L): N 116.356 116.356 120.758 -4.402 RESID 8 (L): HA 4.172 4.172 4.160 0.012 RESID 8 (L): CA 58.290 58.290 56.938 1.352 RESID 8 (L): CB 42.928 42.928 40.803 2.125 RESID 8 (L): H 7.687 7.687 7.723 -0.036 RESID 9 (I): N 119.134 119.134 118.474 0.660 RESID 9 (I): HA 3.813 3.813 3.542 0.271 RESID 9 (I): CA 63.858 63.858 65.576 -1.718 RESID 9 (I): CB 37.830 37.830 37.624 0.206 RESID 9 (I): H 8.225 8.225 7.451 0.774 RESID 10 (R): N 120.162 120.162 121.049 -0.887 RESID 10 (R): HA 3.879 3.879 3.879 0.000 RESID 10 (R): CA 61.668 61.668 59.589 2.079 RESID 10 (R): CB 29.399 29.399 30.060 -0.661 RESID 10 (R): H 9.259 9.259 8.546 0.713 RESID 11 (E): N 115.878 115.878 117.913 -2.035 RESID 11 (E): HA 4.172 4.172 4.131 0.041 RESID 11 (E): CA 60.286 60.286 58.383 1.903 RESID 11 (E): CB 29.814 29.814 29.058 0.756 RESID 11 (E): H 8.703 8.703 8.707 -0.004 RESID 12 (K): N 122.935 122.935 120.764 2.171 RESID 12 (K): HA 4.206 4.206 4.031 0.175 RESID 12 (K): CA 60.275 60.275 59.020 1.255 RESID 12 (K): CB 32.898 32.898 32.580 0.318 RESID 12 (K): H 8.256 8.256 7.821 0.435 RESID 13 (K): N 116.350 116.350 115.828 0.522 RESID 13 (K): HA 4.296 4.296 4.254 0.042 RESID 13 (K): CA 55.931 55.931 56.496 -0.565 RESID 13 (K): CB 32.449 32.449 32.878 -0.429 RESID 13 (K): H 7.813 7.813 7.652 0.161 RESID 14 (K): N 115.317 115.317 115.166 0.151 RESID 14 (K): HA 3.963 3.963 4.027 -0.064 RESID 14 (K): CA 57.788 57.788 56.539 1.249 RESID 14 (K): CB 29.048 29.048 29.630 -0.581 RESID 14 (K): H 8.068 8.068 7.715 0.353 RESID 15 (I): N 118.373 118.373 120.008 -1.635 RESID 15 (I): HA 4.612 4.612 4.447 0.165 RESID 15 (I): CA 60.058 60.058 58.703 1.355 RESID 15 (I): CB 41.796 41.796 38.408 3.388 RESID 15 (I): H 7.573 7.573 8.623 -1.050 RESID 16 (S): N 125.057 125.057 120.664 4.393 RESID 16 (S): HA 4.566 4.566 4.799 -0.233 RESID 16 (S): CA 57.781 57.781 57.277 0.504 RESID 16 (S): H 9.457 9.457 9.030 0.427 RESID 17 (Q): N 120.197 120.197 124.770 -4.573 RESID 17 (Q): HA 3.778 3.778 4.010 -0.232 RESID 17 (Q): CA 62.662 62.662 59.167 3.495 RESID 17 (Q): CB 29.661 29.661 27.526 2.135 RESID 17 (Q): H 9.544 9.544 9.107 0.437 RESID 18 (S): N 112.998 112.998 116.819 -3.821 RESID 18 (S): H 8.985 8.985 8.524 0.461 RESID 19 (E): N 124.112 124.112 122.387 1.725 RESID 19 (E): HA 4.106 4.106 4.051 0.055 RESID 19 (E): CA 59.513 59.513 58.794 0.720 RESID 19 (E): CB 30.439 30.439 29.350 1.089 RESID 19 (E): H 8.349 8.349 8.775 -0.426 RESID 20 (L): N 119.955 119.955 121.893 -1.938 RESID 20 (L): HA 4.126 4.126 3.931 0.195 RESID 20 (L): CA 58.392 58.392 58.152 0.240 RESID 20 (L): H 8.321 8.321 8.485 -0.164 RESID 21 (A): N 119.830 119.830 120.865 -1.035 RESID 21 (A): HA 3.709 3.709 3.904 -0.195 RESID 21 (A): CA 56.272 56.272 54.882 1.390 RESID 21 (A): CB 17.735 17.735 18.175 -0.440 RESID 21 (A): H 8.595 8.595 8.723 -0.128 RESID 22 (A): N 117.258 117.258 121.248 -3.990 RESID 22 (A): HA 4.263 4.263 3.971 0.292 RESID 22 (A): CA 55.509 55.509 54.752 0.757 RESID 22 (A): CB 18.530 18.530 18.459 0.071 RESID 22 (A): H 7.818 7.818 7.753 0.065 RESID 23 (L): N 118.586 118.586 117.483 1.103 RESID 23 (L): HA 3.960 3.960 3.816 0.144 RESID 23 (L): CA 58.000 58.000 56.738 1.262 RESID 23 (L): H 7.537 7.537 7.561 -0.024 RESID 24 (L): N 114.488 114.488 114.553 -0.065 RESID 24 (L): HA 4.263 4.263 4.028 0.235 RESID 24 (L): CA 55.694 55.694 55.683 0.011 RESID 24 (L): H 7.448 7.448 7.335 0.113 RESID 25 (E): N 114.895 114.895 113.672 1.223 RESID 25 (E): HA 3.965 3.965 3.990 -0.025 RESID 25 (E): CA 58.048 58.048 57.098 0.950 RESID 25 (E): CB 27.893 27.893 27.404 0.489 RESID 25 (E): H 8.028 8.028 7.828 0.200 RESID 26 (V): N 109.697 109.697 112.737 -3.040 RESID 26 (V): HA 4.873 4.873 4.438 0.435 RESID 26 (V): CA 59.181 59.181 60.004 -0.823 RESID 26 (V): H 7.990 7.990 7.572 0.418 RESID 27 (S): N 114.369 114.369 117.268 -2.899 RESID 27 (S): HA 4.643 4.643 4.479 0.164 RESID 27 (S): CA 57.345 57.345 58.721 -1.376 RESID 27 (S): CB 63.110 63.110 64.029 -0.919 RESID 27 (S): H 8.633 8.633 8.404 0.229 RESID 28 (R): N 115.276 115.276 125.914 -10.638 RESID 28 (R): HA 3.728 3.728 3.962 -0.234 RESID 28 (R): CA 60.758 60.758 60.200 0.557 RESID 28 (R): CB 29.950 29.950 30.112 -0.162 RESID 28 (R): H 8.236 8.236 8.971 -0.735 RESID 29 (Q): N 117.309 117.309 116.799 0.510 RESID 29 (Q): HA 4.153 4.153 4.215 -0.062 RESID 29 (Q): CA 60.013 60.013 58.847 1.166 RESID 29 (Q): CB 28.468 28.468 27.794 0.674 RESID 29 (Q): H 8.835 8.835 8.765 0.070 RESID 30 (T): N 119.984 119.984 114.922 5.062 RESID 30 (T): HA 4.418 4.418 4.004 0.414 RESID 30 (T): CA 68.600 68.600 64.883 3.717 RESID 30 (T): CB 67.556 67.556 68.570 -1.014 RESID 30 (T): H 8.136 8.136 7.355 0.781 RESID 31 (I): N 118.828 118.828 121.883 -3.055 RESID 31 (I): HA 3.785 3.785 3.748 0.037 RESID 31 (I): CA 61.929 61.929 63.431 -1.502 RESID 31 (I): CB 35.977 35.977 37.141 -1.164 RESID 31 (I): H 7.162 7.162 7.743 -0.581 RESID 32 (N): N 118.028 118.028 116.567 1.461 RESID 32 (N): HA 4.330 4.330 4.720 -0.390 RESID 32 (N): CA 58.195 58.195 54.673 3.522 RESID 32 (N): CB 40.145 40.145 37.384 2.761 RESID 32 (N): H 8.668 8.668 8.994 -0.326 RESID 33 (G): N 124.941 124.941 108.838 16.103 RESID 33 (G): H 8.656 8.656 7.602 1.054 RESID 34 (I): N 122.198 122.198 121.248 0.950 RESID 34 (I): HA 4.284 4.284 3.543 0.741 RESID 34 (I): CA 65.540 65.540 64.519 1.020 RESID 34 (I): CB 39.186 39.186 37.936 1.250 RESID 34 (I): H 8.205 8.205 7.318 0.887 RESID 35 (E): N 120.651 120.651 116.642 4.009 RESID 35 (E): HA 4.213 4.213 4.222 -0.009 RESID 35 (E): CA 60.592 60.592 58.730 1.862 RESID 35 (E): CB 29.752 29.752 29.442 0.310 RESID 35 (E): H 8.592 8.592 7.639 0.953 RESID 36 (K): N 115.995 115.995 118.598 -2.603 RESID 36 (K): HA 4.502 4.502 4.050 0.452 RESID 36 (K): CA 56.284 56.284 58.158 -1.874 RESID 36 (K): CB 32.839 32.839 32.603 0.235 RESID 36 (K): H 8.111 8.111 7.805 0.306 RESID 37 (N): N 114.563 114.563 110.357 4.206 RESID 37 (N): HA 4.748 4.748 4.632 0.116 RESID 37 (N): CA 55.688 55.688 53.593 2.095 RESID 37 (N): CB 37.804 37.804 39.167 -1.363 RESID 37 (N): H 8.223 8.223 8.051 0.172 RESID 38 (K): N 115.051 115.051 122.690 -7.639 RESID 38 (K): HA 4.421 4.421 3.963 0.458 RESID 38 (K): CA 56.996 56.996 59.452 -2.456 RESID 38 (K): CB 34.136 34.136 32.790 1.346 RESID 38 (K): H 8.734 8.734 8.050 0.684 RESID 39 (Y): N 116.976 116.976 110.829 6.147 RESID 39 (Y): HA 4.609 4.609 4.739 -0.130 RESID 39 (Y): CA 56.377 56.377 54.402 1.975 RESID 39 (Y): H 7.089 7.089 7.540 -0.451 RESID 40 (N): N 123.607 123.607 119.580 4.027 RESID 40 (N): CB 39.376 39.376 37.820 1.556 RESID 40 (N): H 8.862 8.862 8.613 0.249 RESID 41 (P): HA 3.789 3.789 4.608 -0.819 RESID 41 (P): CA 63.470 63.470 62.375 1.095 RESID 41 (P): CB 32.461 32.461 32.512 -0.051 RESID 42 (S): N 125.650 125.650 114.586 11.064 RESID 42 (S): HA 4.556 4.556 4.314 0.242 RESID 42 (S): CA 58.198 58.198 57.772 0.426 RESID 42 (S): H 8.056 8.056 8.185 -0.129 RESID 43 (L): N 120.689 120.689 123.881 -3.192 RESID 43 (L): HA 3.913 3.913 3.901 0.013 RESID 43 (L): CA 59.245 59.245 58.828 0.417 RESID 43 (L): H 9.296 9.296 8.687 0.609 RESID 44 (Q): N 115.960 115.960 118.297 -2.337 RESID 44 (Q): HA 3.697 3.697 4.185 -0.488 RESID 44 (Q): CA 60.872 60.872 58.696 2.176 RESID 44 (Q): CB 29.150 29.150 28.429 0.721 RESID 44 (Q): H 8.915 8.915 8.545 0.370 RESID 45 (L): N 119.431 119.431 120.548 -1.117 RESID 45 (L): HA 3.892 3.892 4.074 -0.182 RESID 45 (L): CA 55.524 55.524 57.667 -2.143 RESID 45 (L): H 8.093 8.093 8.070 0.023 RESID 46 (A): N 120.497 120.497 122.308 -1.811 RESID 46 (A): HA 4.034 4.034 4.168 -0.134 RESID 46 (A): CA 56.501 56.501 55.474 1.027 RESID 46 (A): CB 20.653 20.653 18.151 2.502 RESID 46 (A): H 8.512 8.512 8.745 -0.233 RESID 47 (L): N 116.461 116.461 118.680 -2.219 RESID 47 (L): HA 4.214 4.214 3.924 0.290 RESID 47 (L): CA 58.401 58.401 57.853 0.548 RESID 47 (L): H 8.675 8.675 7.672 1.003 RESID 48 (K): N 120.970 120.970 119.634 1.336 RESID 48 (K): HA 3.580 3.580 4.178 -0.598 RESID 48 (K): CA 60.727 60.727 59.843 0.884 RESID 48 (K): CB 33.168 33.168 32.392 0.777 RESID 48 (K): H 8.053 8.053 7.934 0.119 RESID 49 (I): N 120.407 120.407 118.816 1.591 RESID 49 (I): HA 3.598 3.598 3.782 -0.184 RESID 49 (I): CA 68.102 68.102 64.960 3.142 RESID 49 (I): H 8.783 8.783 8.332 0.451 RESID 50 (A): N 120.445 120.445 121.307 -0.862 RESID 50 (A): HA 4.070 4.070 4.142 -0.072 RESID 50 (A): CA 56.400 56.400 54.532 1.868 RESID 50 (A): CB 18.905 18.905 19.036 -0.131 RESID 50 (A): H 8.182 8.182 8.294 -0.112 RESID 51 (Y): N 117.070 117.070 121.054 -3.984 RESID 51 (Y): HA 4.353 4.353 4.148 0.205 RESID 51 (Y): CA 62.353 62.353 62.007 0.346 RESID 51 (Y): H 8.170 8.170 8.416 -0.246 RESID 52 (Y): N 118.548 118.548 118.819 -0.271 RESID 52 (Y): HA 4.304 4.304 4.026 0.278 RESID 52 (Y): CA 63.808 63.808 61.297 2.511 RESID 52 (Y): H 9.079 9.079 7.708 1.371 RESID 53 (L): N 115.427 115.427 118.964 -3.537 RESID 53 (L): HA 4.536 4.536 4.181 0.355 RESID 53 (L): CA 55.044 55.044 56.984 -1.940 RESID 53 (L): H 8.417 8.417 7.898 0.519 RESID 54 (N): N 122.105 122.105 111.691 10.414 RESID 54 (N): HA 4.449 4.449 4.556 -0.107 RESID 54 (N): CA 54.691 54.691 53.063 1.628 RESID 54 (N): CB 38.631 38.631 37.268 1.363 RESID 54 (N): H 8.090 8.090 8.418 -0.328 RESID 55 (T): N 114.929 114.929 114.383 0.546 RESID 55 (T): HA 4.933 4.933 4.720 0.213 RESID 55 (T): CA 60.962 60.962 59.638 1.324 RESID 55 (T): CB 75.743 75.743 71.707 4.036 RESID 55 (T): H 8.255 8.255 8.248 0.007 RESID 56 (P): HA 4.596 4.596 4.642 -0.046 RESID 56 (P): CA 63.604 63.604 62.632 0.972 RESID 56 (P): CB 32.919 32.919 32.420 0.499 RESID 57 (L): HA 4.070 4.070 4.131 -0.061 RESID 57 (L): CA 60.622 60.622 58.859 1.763 RESID 58 (E): N 123.143 123.143 118.516 4.627 RESID 58 (E): HA 4.874 4.874 4.513 0.361 RESID 58 (E): CA 59.499 59.499 60.045 -0.546 RESID 58 (E): H 9.365 9.365 8.742 0.623 RESID 59 (D): N 117.681 117.681 118.636 -0.955 RESID 59 (D): HA 4.623 4.623 4.418 0.205 RESID 59 (D): CA 56.462 56.462 56.689 -0.227 RESID 59 (D): CB 40.891 40.891 40.434 0.456 RESID 59 (D): H 8.014 8.014 7.586 0.428 RESID 60 (I): N 119.519 119.519 113.412 6.107 RESID 60 (I): H 8.209 8.209 7.235 0.974 RESID 61 (F): N 115.960 115.960 119.579 -3.619 RESID 61 (F): H 8.532 8.532 8.371 0.161 RESID 62 (Q): N 116.724 116.724 122.617 -5.893 RESID 62 (Q): H 8.752 8.752 8.518 0.234 RESID 63 (W): N 125.611 125.611 120.904 4.707 RESID 63 (W): H 9.476 9.476 8.590 0.886 RESID 64 (Q): N 127.087 127.087 123.608 3.479 RESID 64 (Q): HA 4.179 4.179 4.705 -0.526 RESID 64 (Q): CA 52.402 52.402 53.892 -1.490 RESID 64 (Q): CB 31.573 31.573 28.935 2.638 RESID 64 (Q): H 7.989 7.989 7.848 0.141 RESID 65 (P): HA 4.682 4.682 4.284 0.398 RESID 65 (P): CA 62.514 62.514 64.688 -2.174 N HA C CA CB H RESID 3 (I): -7.905 0.660 ----- -1.259 2.450 1.497 RESID 4 (N): 3.992 ----- ----- ----- ----- 0.608 RESID 5 (N): -2.888 0.398 ----- 0.530 1.353 0.182 RESID 6 (L): -2.490 -0.052 ----- 2.070 ----- 0.478 RESID 7 (K): 1.328 -0.105 ----- 2.163 1.839 0.467 RESID 8 (L): -4.402 0.012 ----- 1.352 2.125 -0.036 RESID 9 (I): 0.660 0.271 ----- -1.718 0.206 0.774 RESID 10 (R): -0.887 0.000 ----- 2.079 -0.661 0.713 RESID 11 (E): -2.035 0.041 ----- 1.903 0.756 -0.004 RESID 12 (K): 2.171 0.175 ----- 1.255 0.318 0.435 RESID 13 (K): 0.522 0.042 ----- -0.565 -0.429 0.161 RESID 14 (K): 0.151 -0.064 ----- 1.249 -0.581 0.353 RESID 15 (I): -1.635 0.165 ----- 1.355 3.388 -1.050 RESID 16 (S): 4.393 -0.233 ----- 0.504 ----- 0.427 RESID 17 (Q): -4.573 -0.232 ----- 3.495 2.135 0.437 RESID 18 (S): -3.821 ----- ----- ----- ----- 0.461 RESID 19 (E): 1.725 0.055 ----- 0.720 1.089 -0.426 RESID 20 (L): -1.938 0.195 ----- 0.240 ----- -0.164 RESID 21 (A): -1.035 -0.195 ----- 1.390 -0.440 -0.128 RESID 22 (A): -3.990 0.292 ----- 0.757 0.071 0.065 RESID 23 (L): 1.103 0.144 ----- 1.262 ----- -0.024 RESID 24 (L): -0.065 0.235 ----- 0.011 ----- 0.113 RESID 25 (E): 1.223 -0.025 ----- 0.950 0.489 0.200 RESID 26 (V): -3.040 0.435 ----- -0.823 ----- 0.418 RESID 27 (S): -2.899 0.164 ----- -1.376 -0.919 0.229 RESID 28 (R): -10.638 -0.234 ----- 0.557 -0.162 -0.735 RESID 29 (Q): 0.510 -0.062 ----- 1.166 0.674 0.070 RESID 30 (T): 5.062 0.414 ----- 3.717 -1.014 0.781 RESID 31 (I): -3.055 0.037 ----- -1.502 -1.164 -0.581 RESID 32 (N): 1.461 -0.390 ----- 3.522 2.761 -0.326 RESID 33 (G): 16.103 ----- ----- ----- ----- 1.054 RESID 34 (I): 0.950 0.741 ----- 1.020 1.250 0.887 RESID 35 (E): 4.009 -0.009 ----- 1.862 0.310 0.953 RESID 36 (K): -2.603 0.452 ----- -1.874 0.235 0.306 RESID 37 (N): 4.206 0.116 ----- 2.095 -1.363 0.172 RESID 38 (K): -7.639 0.458 ----- -2.456 1.346 0.684 RESID 39 (Y): 6.147 -0.130 ----- 1.975 ----- -0.451 RESID 40 (N): 4.027 ----- ----- ----- 1.556 0.249 RESID 41 (P): ----- -0.819 ----- 1.095 -0.051 ----- RESID 42 (S): 11.064 0.242 ----- 0.426 ----- -0.129 RESID 43 (L): -3.192 0.013 ----- 0.417 ----- 0.609 RESID 44 (Q): -2.337 -0.488 ----- 2.176 0.721 0.370 RESID 45 (L): -1.117 -0.182 ----- -2.143 ----- 0.023 RESID 46 (A): -1.811 -0.134 ----- 1.027 2.502 -0.233 RESID 47 (L): -2.219 0.290 ----- 0.548 ----- 1.003 RESID 48 (K): 1.336 -0.598 ----- 0.884 0.777 0.119 RESID 49 (I): 1.591 -0.184 ----- 3.142 ----- 0.451 RESID 50 (A): -0.862 -0.072 ----- 1.868 -0.131 -0.112 RESID 51 (Y): -3.984 0.205 ----- 0.346 ----- -0.246 RESID 52 (Y): -0.271 0.278 ----- 2.511 ----- 1.371 RESID 53 (L): -3.537 0.355 ----- -1.940 ----- 0.519 RESID 54 (N): 10.414 -0.107 ----- 1.628 1.363 -0.328 RESID 55 (T): 0.546 0.213 ----- 1.324 4.036 0.007 RESID 56 (P): ----- -0.046 ----- 0.972 0.499 ----- RESID 57 (L): ----- -0.061 ----- 1.763 ----- ----- RESID 58 (E): 4.627 0.361 ----- -0.546 ----- 0.623 RESID 59 (D): -0.955 0.205 ----- -0.227 0.456 0.428 RESID 60 (I): 6.107 ----- ----- ----- ----- 0.974 RESID 61 (F): -3.619 ----- ----- ----- ----- 0.161 RESID 62 (Q): -5.893 ----- ----- ----- ----- 0.234 RESID 63 (W): 4.707 ----- ----- ----- ----- 0.886 RESID 64 (Q): 3.479 -0.526 ----- -1.490 2.638 0.141 RESID 65 (P): ----- 0.398 ----- -2.174 ----- ----- DATA CS_STAT_INFO N RMS: 4.519 ppm Count: 60 Average Difference: -0.139 +/- 4.555 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 55 Average Difference: -0.057 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.675 ppm Count: 55 Average Difference: -0.713 +/- 1.529 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 39 Average Difference: -0.868 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 60 Average Difference: -0.282 +/- 0.494 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.253 0.949 RESID 2 (I): CB 40.032 40.032 39.423 0.609 RESID 2 (I): H 9.148 9.148 7.650 1.498 RESID 3 (I): N 108.681 108.681 127.270 -18.589 RESID 3 (I): HA 4.430 4.430 4.284 0.146 RESID 3 (I): CA 60.911 60.911 59.530 1.381 RESID 3 (I): CB 39.555 39.555 37.231 2.324 RESID 3 (I): H 9.416 9.416 8.170 1.246 RESID 4 (N): N 123.966 123.966 125.492 -1.526 RESID 4 (N): H 9.081 9.081 8.903 0.178 RESID 5 (N): N 120.745 120.745 117.905 2.840 RESID 5 (N): HA 5.429 5.429 4.435 0.994 RESID 5 (N): CA 52.356 52.356 53.443 -1.087 RESID 5 (N): CB 40.713 40.713 36.746 3.967 RESID 5 (N): H 9.369 9.369 8.597 0.772 RESID 6 (L): N 120.594 120.594 122.653 -2.059 RESID 6 (L): HA 3.766 3.766 3.901 -0.135 RESID 6 (L): CA 60.599 60.599 57.632 2.967 RESID 6 (L): H 8.538 8.538 8.190 0.348 RESID 7 (K): N 118.177 118.177 118.052 0.125 RESID 7 (K): HA 3.908 3.908 3.990 -0.082 RESID 7 (K): CA 61.306 61.306 59.127 2.179 RESID 7 (K): CB 33.203 33.203 31.098 2.105 RESID 7 (K): H 8.940 8.940 7.520 1.420 RESID 8 (L): N 116.356 116.356 119.142 -2.786 RESID 8 (L): HA 4.172 4.172 4.147 0.025 RESID 8 (L): CA 58.290 58.290 56.949 1.341 RESID 8 (L): CB 42.928 42.928 40.586 2.342 RESID 8 (L): H 7.687 7.687 7.708 -0.021 RESID 9 (I): N 119.134 119.134 118.853 0.281 RESID 9 (I): HA 3.813 3.813 3.571 0.242 RESID 9 (I): CA 63.858 63.858 65.530 -1.672 RESID 9 (I): CB 37.830 37.830 37.266 0.565 RESID 9 (I): H 8.225 8.225 7.497 0.728 RESID 10 (R): N 120.162 120.162 120.966 -0.804 RESID 10 (R): HA 3.879 3.879 3.848 0.031 RESID 10 (R): CA 61.668 61.668 59.755 1.913 RESID 10 (R): CB 29.399 29.399 30.039 -0.640 RESID 10 (R): H 9.259 9.259 8.196 1.063 RESID 11 (E): N 115.878 115.878 117.828 -1.950 RESID 11 (E): HA 4.172 4.172 4.091 0.081 RESID 11 (E): CA 60.286 60.286 58.798 1.488 RESID 11 (E): CB 29.814 29.814 29.299 0.515 RESID 11 (E): H 8.703 8.703 8.916 -0.213 RESID 12 (K): N 122.935 122.935 123.437 -0.502 RESID 12 (K): HA 4.206 4.206 4.071 0.135 RESID 12 (K): CA 60.275 60.275 58.667 1.608 RESID 12 (K): CB 32.898 32.898 32.443 0.455 RESID 12 (K): H 8.256 8.256 8.425 -0.169 RESID 13 (K): N 116.350 116.350 116.828 -0.478 RESID 13 (K): HA 4.296 4.296 4.481 -0.185 RESID 13 (K): CA 55.931 55.931 55.473 0.458 RESID 13 (K): CB 32.449 32.449 31.821 0.628 RESID 13 (K): H 7.813 7.813 8.065 -0.252 RESID 14 (K): N 115.317 115.317 115.051 0.266 RESID 14 (K): HA 3.963 3.963 3.920 0.043 RESID 14 (K): CA 57.788 57.788 56.855 0.933 RESID 14 (K): CB 29.048 29.048 29.325 -0.277 RESID 14 (K): H 8.068 8.068 7.841 0.227 RESID 15 (I): N 118.373 118.373 121.232 -2.859 RESID 15 (I): HA 4.612 4.612 4.288 0.324 RESID 15 (I): CA 60.058 60.058 59.861 0.197 RESID 15 (I): CB 41.796 41.796 38.828 2.968 RESID 15 (I): H 7.573 7.573 8.404 -0.831 RESID 16 (S): N 125.057 125.057 122.977 2.080 RESID 16 (S): HA 4.566 4.566 4.541 0.025 RESID 16 (S): CA 57.781 57.781 58.137 -0.356 RESID 16 (S): H 9.457 9.457 9.054 0.403 RESID 17 (Q): N 120.197 120.197 124.684 -4.487 RESID 17 (Q): HA 3.778 3.778 3.938 -0.160 RESID 17 (Q): CA 62.662 62.662 60.511 2.151 RESID 17 (Q): CB 29.661 29.661 28.279 1.382 RESID 17 (Q): H 9.544 9.544 9.110 0.434 RESID 18 (S): N 112.998 112.998 114.490 -1.492 RESID 18 (S): H 8.985 8.985 8.593 0.392 RESID 19 (E): N 124.112 124.112 121.428 2.684 RESID 19 (E): HA 4.106 4.106 4.081 0.025 RESID 19 (E): CA 59.513 59.513 58.755 0.758 RESID 19 (E): CB 30.439 30.439 29.008 1.431 RESID 19 (E): H 8.349 8.349 8.378 -0.029 RESID 20 (L): N 119.955 119.955 122.306 -2.351 RESID 20 (L): HA 4.126 4.126 3.843 0.283 RESID 20 (L): CA 58.392 58.392 58.345 0.047 RESID 20 (L): H 8.321 8.321 8.195 0.126 RESID 21 (A): N 119.830 119.830 120.921 -1.091 RESID 21 (A): HA 3.709 3.709 3.869 -0.160 RESID 21 (A): CA 56.272 56.272 55.100 1.172 RESID 21 (A): CB 17.735 17.735 17.978 -0.243 RESID 21 (A): H 8.595 8.595 8.817 -0.222 RESID 22 (A): N 117.258 117.258 121.027 -3.769 RESID 22 (A): HA 4.263 4.263 3.962 0.301 RESID 22 (A): CA 55.509 55.509 54.707 0.802 RESID 22 (A): CB 18.530 18.530 18.450 0.081 RESID 22 (A): H 7.818 7.818 7.602 0.216 RESID 23 (L): N 118.586 118.586 117.745 0.841 RESID 23 (L): HA 3.960 3.960 3.683 0.277 RESID 23 (L): CA 58.000 58.000 56.683 1.317 RESID 23 (L): H 7.537 7.537 7.765 -0.228 RESID 24 (L): N 114.488 114.488 114.073 0.415 RESID 24 (L): HA 4.263 4.263 4.262 0.001 RESID 24 (L): CA 55.694 55.694 56.308 -0.614 RESID 24 (L): H 7.448 7.448 7.882 -0.434 RESID 25 (E): N 114.895 114.895 113.304 1.591 RESID 25 (E): HA 3.965 3.965 4.051 -0.086 RESID 25 (E): CA 58.048 58.048 57.570 0.478 RESID 25 (E): CB 27.893 27.893 27.257 0.636 RESID 25 (E): H 8.028 8.028 7.883 0.145 RESID 26 (V): N 109.697 109.697 112.639 -2.942 RESID 26 (V): HA 4.873 4.873 4.439 0.434 RESID 26 (V): CA 59.181 59.181 59.399 -0.218 RESID 26 (V): H 7.990 7.990 7.592 0.398 RESID 27 (S): N 114.369 114.369 116.435 -2.066 RESID 27 (S): HA 4.643 4.643 4.554 0.089 RESID 27 (S): CA 57.345 57.345 58.836 -1.491 RESID 27 (S): CB 63.110 63.110 63.915 -0.805 RESID 27 (S): H 8.633 8.633 8.549 0.084 RESID 28 (R): N 115.276 115.276 127.027 -11.751 RESID 28 (R): HA 3.728 3.728 3.910 -0.182 RESID 28 (R): CA 60.758 60.758 60.473 0.285 RESID 28 (R): CB 29.950 29.950 30.031 -0.081 RESID 28 (R): H 8.236 8.236 8.976 -0.740 RESID 29 (Q): N 117.309 117.309 115.976 1.333 RESID 29 (Q): HA 4.153 4.153 3.995 0.158 RESID 29 (Q): CA 60.013 60.013 59.054 0.959 RESID 29 (Q): CB 28.468 28.468 27.510 0.958 RESID 29 (Q): H 8.835 8.835 8.780 0.055 RESID 30 (T): N 119.984 119.984 115.527 4.457 RESID 30 (T): HA 4.418 4.418 4.032 0.386 RESID 30 (T): CA 68.600 68.600 65.086 3.514 RESID 30 (T): CB 67.556 67.556 68.250 -0.694 RESID 30 (T): H 8.136 8.136 7.455 0.681 RESID 31 (I): N 118.828 118.828 123.075 -4.247 RESID 31 (I): HA 3.785 3.785 3.718 0.067 RESID 31 (I): CA 61.929 61.929 63.872 -1.943 RESID 31 (I): CB 35.977 35.977 36.672 -0.695 RESID 31 (I): H 7.162 7.162 7.970 -0.808 RESID 32 (N): N 118.028 118.028 119.057 -1.029 RESID 32 (N): HA 4.330 4.330 4.603 -0.273 RESID 32 (N): CA 58.195 58.195 55.929 2.266 RESID 32 (N): CB 40.145 40.145 37.708 2.437 RESID 32 (N): H 8.668 8.668 8.819 -0.151 RESID 33 (G): N 124.941 124.941 108.953 15.988 RESID 33 (G): H 8.656 8.656 7.968 0.688 RESID 34 (I): N 122.198 122.198 122.589 -0.391 RESID 34 (I): HA 4.284 4.284 3.721 0.563 RESID 34 (I): CA 65.540 65.540 64.458 1.082 RESID 34 (I): CB 39.186 39.186 38.060 1.126 RESID 34 (I): H 8.205 8.205 8.280 -0.075 RESID 35 (E): N 120.651 120.651 117.324 3.327 RESID 35 (E): HA 4.213 4.213 4.210 0.003 RESID 35 (E): CA 60.592 60.592 58.326 2.266 RESID 35 (E): CB 29.752 29.752 29.879 -0.127 RESID 35 (E): H 8.592 8.592 8.067 0.525 RESID 36 (K): N 115.995 115.995 117.549 -1.554 RESID 36 (K): HA 4.502 4.502 4.036 0.466 RESID 36 (K): CA 56.284 56.284 58.799 -2.515 RESID 36 (K): CB 32.839 32.839 33.200 -0.361 RESID 36 (K): H 8.111 8.111 8.433 -0.322 RESID 37 (N): N 114.563 114.563 110.316 4.247 RESID 37 (N): HA 4.748 4.748 4.713 0.035 RESID 37 (N): CA 55.688 55.688 53.480 2.208 RESID 37 (N): CB 37.804 37.804 39.996 -2.192 RESID 37 (N): H 8.223 8.223 8.365 -0.142 RESID 38 (K): N 115.051 115.051 122.293 -7.242 RESID 38 (K): HA 4.421 4.421 4.138 0.283 RESID 38 (K): CA 56.996 56.996 55.952 1.044 RESID 38 (K): CB 34.136 34.136 33.343 0.793 RESID 38 (K): H 8.734 8.734 8.185 0.549 RESID 39 (Y): N 116.976 116.976 119.104 -2.128 RESID 39 (Y): HA 4.609 4.609 4.394 0.215 RESID 39 (Y): CA 56.377 56.377 56.746 -0.369 RESID 39 (Y): H 7.089 7.089 7.891 -0.801 RESID 40 (N): N 123.607 123.607 119.960 3.647 RESID 40 (N): CB 39.376 39.376 38.784 0.592 RESID 40 (N): H 8.862 8.862 8.419 0.443 RESID 41 (P): HA 3.789 3.789 4.490 -0.701 RESID 41 (P): CA 63.470 63.470 62.621 0.849 RESID 41 (P): CB 32.461 32.461 32.322 0.139 RESID 42 (S): N 125.650 125.650 114.160 11.490 RESID 42 (S): HA 4.556 4.556 4.301 0.255 RESID 42 (S): CA 58.198 58.198 57.817 0.381 RESID 42 (S): H 8.056 8.056 8.230 -0.174 RESID 43 (L): N 120.689 120.689 125.277 -4.588 RESID 43 (L): HA 3.913 3.913 3.945 -0.032 RESID 43 (L): CA 59.245 59.245 58.043 1.202 RESID 43 (L): H 9.296 9.296 8.653 0.643 RESID 44 (Q): N 115.960 115.960 119.369 -3.409 RESID 44 (Q): HA 3.697 3.697 4.026 -0.329 RESID 44 (Q): CA 60.872 60.872 59.187 1.685 RESID 44 (Q): CB 29.150 29.150 28.706 0.444 RESID 44 (Q): H 8.915 8.915 8.080 0.835 RESID 45 (L): N 119.431 119.431 120.385 -0.954 RESID 45 (L): HA 3.892 3.892 4.105 -0.213 RESID 45 (L): CA 55.524 55.524 57.756 -2.232 RESID 45 (L): H 8.093 8.093 8.091 0.002 RESID 46 (A): N 120.497 120.497 122.627 -2.130 RESID 46 (A): HA 4.034 4.034 3.997 0.037 RESID 46 (A): CA 56.501 56.501 55.422 1.079 RESID 46 (A): CB 20.653 20.653 18.104 2.549 RESID 46 (A): H 8.512 8.512 8.758 -0.246 RESID 47 (L): N 116.461 116.461 118.841 -2.380 RESID 47 (L): HA 4.214 4.214 3.949 0.265 RESID 47 (L): CA 58.401 58.401 58.289 0.112 RESID 47 (L): H 8.675 8.675 8.849 -0.174 RESID 48 (K): N 120.970 120.970 120.275 0.695 RESID 48 (K): HA 3.580 3.580 3.963 -0.383 RESID 48 (K): CA 60.727 60.727 59.995 0.732 RESID 48 (K): CB 33.168 33.168 32.388 0.780 RESID 48 (K): H 8.053 8.053 8.094 -0.041 RESID 49 (I): N 120.407 120.407 120.622 -0.215 RESID 49 (I): HA 3.598 3.598 3.808 -0.210 RESID 49 (I): CA 68.102 68.102 65.280 2.822 RESID 49 (I): H 8.783 8.783 8.574 0.209 RESID 50 (A): N 120.445 120.445 123.614 -3.169 RESID 50 (A): HA 4.070 4.070 4.070 -0.000 RESID 50 (A): CA 56.400 56.400 55.546 0.854 RESID 50 (A): CB 18.905 18.905 18.398 0.507 RESID 50 (A): H 8.182 8.182 8.889 -0.707 RESID 51 (Y): N 117.070 117.070 118.076 -1.006 RESID 51 (Y): HA 4.353 4.353 4.107 0.246 RESID 51 (Y): CA 62.353 62.353 62.188 0.165 RESID 51 (Y): H 8.170 8.170 9.024 -0.854 RESID 52 (Y): N 118.548 118.548 116.171 2.377 RESID 52 (Y): HA 4.304 4.304 4.332 -0.028 RESID 52 (Y): CA 63.808 63.808 60.988 2.820 RESID 52 (Y): H 9.079 9.079 8.353 0.726 RESID 53 (L): N 115.427 115.427 118.183 -2.756 RESID 53 (L): HA 4.536 4.536 4.145 0.391 RESID 53 (L): CA 55.044 55.044 56.360 -1.316 RESID 53 (L): H 8.417 8.417 8.708 -0.291 RESID 54 (N): N 122.105 122.105 117.476 4.629 RESID 54 (N): HA 4.449 4.449 4.353 0.096 RESID 54 (N): CA 54.691 54.691 54.320 0.371 RESID 54 (N): CB 38.631 38.631 37.102 1.529 RESID 54 (N): H 8.090 8.090 8.698 -0.608 RESID 55 (T): N 114.929 114.929 115.335 -0.406 RESID 55 (T): HA 4.933 4.933 4.509 0.424 RESID 55 (T): CA 60.962 60.962 59.945 1.017 RESID 55 (T): CB 75.743 75.743 71.478 4.265 RESID 55 (T): H 8.255 8.255 7.564 0.691 RESID 56 (P): HA 4.596 4.596 4.526 0.070 RESID 56 (P): CA 63.604 63.604 62.879 0.725 RESID 56 (P): CB 32.919 32.919 32.375 0.544 RESID 57 (L): HA 4.070 4.070 4.126 -0.056 RESID 57 (L): CA 60.622 60.622 58.291 2.331 RESID 58 (E): N 123.143 123.143 118.635 4.508 RESID 58 (E): HA 4.874 4.874 4.277 0.597 RESID 58 (E): CA 59.499 59.499 59.910 -0.411 RESID 58 (E): H 9.365 9.365 8.695 0.670 RESID 59 (D): N 117.681 117.681 118.368 -0.687 RESID 59 (D): HA 4.623 4.623 4.467 0.156 RESID 59 (D): CA 56.462 56.462 56.745 -0.283 RESID 59 (D): CB 40.891 40.891 40.605 0.285 RESID 59 (D): H 8.014 8.014 8.127 -0.113 RESID 60 (I): N 119.519 119.519 113.297 6.222 RESID 60 (I): H 8.209 8.209 7.572 0.637 RESID 61 (F): N 115.960 115.960 120.562 -4.602 RESID 61 (F): H 8.532 8.532 8.360 0.172 RESID 62 (Q): N 116.724 116.724 123.661 -6.937 RESID 62 (Q): H 8.752 8.752 8.304 0.448 RESID 63 (W): N 125.611 125.611 125.191 0.420 RESID 63 (W): H 9.476 9.476 8.626 0.850 RESID 64 (Q): N 127.087 127.087 126.055 1.032 RESID 64 (Q): HA 4.179 4.179 4.852 -0.673 RESID 64 (Q): CA 52.402 52.402 53.586 -1.184 RESID 64 (Q): CB 31.573 31.573 29.328 2.245 RESID 64 (Q): H 7.989 7.989 8.272 -0.283 RESID 65 (P): HA 4.682 4.682 4.328 0.354 RESID 65 (P): CA 62.514 62.514 64.169 -1.655 N HA C CA CB H RESID 3 (I): -18.589 0.146 ----- 1.381 2.324 1.246 RESID 4 (N): -1.526 ----- ----- ----- ----- 0.178 RESID 5 (N): 2.840 0.994 ----- -1.087 3.967 0.772 RESID 6 (L): -2.059 -0.135 ----- 2.967 ----- 0.348 RESID 7 (K): 0.125 -0.082 ----- 2.179 2.105 1.420 RESID 8 (L): -2.786 0.025 ----- 1.341 2.342 -0.021 RESID 9 (I): 0.281 0.242 ----- -1.672 0.565 0.728 RESID 10 (R): -0.804 0.031 ----- 1.913 -0.640 1.063 RESID 11 (E): -1.950 0.081 ----- 1.488 0.515 -0.213 RESID 12 (K): -0.502 0.135 ----- 1.608 0.455 -0.169 RESID 13 (K): -0.478 -0.185 ----- 0.458 0.628 -0.252 RESID 14 (K): 0.266 0.043 ----- 0.933 -0.277 0.227 RESID 15 (I): -2.859 0.324 ----- 0.197 2.968 -0.831 RESID 16 (S): 2.080 0.025 ----- -0.356 ----- 0.403 RESID 17 (Q): -4.487 -0.160 ----- 2.151 1.382 0.434 RESID 18 (S): -1.492 ----- ----- ----- ----- 0.392 RESID 19 (E): 2.684 0.025 ----- 0.758 1.431 -0.029 RESID 20 (L): -2.351 0.283 ----- 0.047 ----- 0.126 RESID 21 (A): -1.091 -0.160 ----- 1.172 -0.243 -0.222 RESID 22 (A): -3.769 0.301 ----- 0.802 0.081 0.216 RESID 23 (L): 0.841 0.277 ----- 1.317 ----- -0.228 RESID 24 (L): 0.415 0.001 ----- -0.614 ----- -0.434 RESID 25 (E): 1.591 -0.086 ----- 0.478 0.636 0.145 RESID 26 (V): -2.942 0.434 ----- -0.218 ----- 0.398 RESID 27 (S): -2.066 0.089 ----- -1.491 -0.805 0.084 RESID 28 (R): -11.751 -0.182 ----- 0.285 -0.081 -0.740 RESID 29 (Q): 1.333 0.158 ----- 0.959 0.958 0.055 RESID 30 (T): 4.457 0.386 ----- 3.514 -0.694 0.681 RESID 31 (I): -4.247 0.067 ----- -1.943 -0.695 -0.808 RESID 32 (N): -1.029 -0.273 ----- 2.266 2.437 -0.151 RESID 33 (G): 15.988 ----- ----- ----- ----- 0.688 RESID 34 (I): -0.391 0.563 ----- 1.082 1.126 -0.075 RESID 35 (E): 3.327 0.003 ----- 2.266 -0.127 0.525 RESID 36 (K): -1.554 0.466 ----- -2.515 -0.361 -0.322 RESID 37 (N): 4.247 0.035 ----- 2.208 -2.192 -0.142 RESID 38 (K): -7.242 0.283 ----- 1.044 0.793 0.549 RESID 39 (Y): -2.128 0.215 ----- -0.369 ----- -0.801 RESID 40 (N): 3.647 ----- ----- ----- 0.592 0.443 RESID 41 (P): ----- -0.701 ----- 0.849 0.139 ----- RESID 42 (S): 11.490 0.255 ----- 0.381 ----- -0.174 RESID 43 (L): -4.588 -0.032 ----- 1.202 ----- 0.643 RESID 44 (Q): -3.409 -0.329 ----- 1.685 0.444 0.835 RESID 45 (L): -0.954 -0.213 ----- -2.232 ----- 0.002 RESID 46 (A): -2.130 0.037 ----- 1.079 2.549 -0.246 RESID 47 (L): -2.380 0.265 ----- 0.112 ----- -0.174 RESID 48 (K): 0.695 -0.383 ----- 0.732 0.780 -0.041 RESID 49 (I): -0.215 -0.210 ----- 2.822 ----- 0.209 RESID 50 (A): -3.169 -0.000 ----- 0.854 0.507 -0.707 RESID 51 (Y): -1.006 0.246 ----- 0.165 ----- -0.854 RESID 52 (Y): 2.377 -0.028 ----- 2.820 ----- 0.726 RESID 53 (L): -2.756 0.391 ----- -1.316 ----- -0.291 RESID 54 (N): 4.629 0.096 ----- 0.371 1.529 -0.608 RESID 55 (T): -0.406 0.424 ----- 1.017 4.265 0.691 RESID 56 (P): ----- 0.070 ----- 0.725 0.544 ----- RESID 57 (L): ----- -0.056 ----- 2.331 ----- ----- RESID 58 (E): 4.508 0.597 ----- -0.411 ----- 0.670 RESID 59 (D): -0.687 0.156 ----- -0.283 0.285 -0.113 RESID 60 (I): 6.222 ----- ----- ----- ----- 0.637 RESID 61 (F): -4.602 ----- ----- ----- ----- 0.172 RESID 62 (Q): -6.937 ----- ----- ----- ----- 0.448 RESID 63 (W): 0.420 ----- ----- ----- ----- 0.850 RESID 64 (Q): 1.032 -0.673 ----- -1.184 2.245 -0.283 RESID 65 (P): ----- 0.354 ----- -1.655 ----- ----- DATA CS_STAT_INFO N RMS: 4.729 ppm Count: 60 Average Difference: 0.581 +/- 4.733 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 55 Average Difference: -0.084 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.511 ppm Count: 55 Average Difference: -0.629 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 39 Average Difference: -0.848 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 60 Average Difference: -0.160 +/- 0.555 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 115.027 8.175 RESID 2 (I): CB 40.032 40.032 39.187 0.845 RESID 2 (I): H 9.148 9.148 8.001 1.147 RESID 3 (I): N 108.681 108.681 116.369 -7.688 RESID 3 (I): HA 4.430 4.430 3.800 0.630 RESID 3 (I): CA 60.911 60.911 61.200 -0.289 RESID 3 (I): CB 39.555 39.555 34.547 5.008 RESID 3 (I): H 9.416 9.416 8.015 1.401 RESID 4 (N): N 123.966 123.966 119.680 4.286 RESID 4 (N): H 9.081 9.081 8.490 0.591 RESID 5 (N): N 120.745 120.745 122.490 -1.745 RESID 5 (N): HA 5.429 5.429 4.784 0.645 RESID 5 (N): CA 52.356 52.356 52.505 -0.149 RESID 5 (N): CB 40.713 40.713 38.273 2.440 RESID 5 (N): H 9.369 9.369 7.910 1.459 RESID 6 (L): N 120.594 120.594 123.854 -3.260 RESID 6 (L): HA 3.766 3.766 3.764 0.002 RESID 6 (L): CA 60.599 60.599 58.376 2.223 RESID 6 (L): H 8.538 8.538 7.863 0.675 RESID 7 (K): N 118.177 118.177 119.357 -1.180 RESID 7 (K): HA 3.908 3.908 3.859 0.049 RESID 7 (K): CA 61.306 61.306 59.331 1.975 RESID 7 (K): CB 33.203 33.203 31.052 2.151 RESID 7 (K): H 8.940 8.940 7.937 1.003 RESID 8 (L): N 116.356 116.356 119.997 -3.641 RESID 8 (L): HA 4.172 4.172 4.081 0.091 RESID 8 (L): CA 58.290 58.290 57.187 1.103 RESID 8 (L): CB 42.928 42.928 40.757 2.171 RESID 8 (L): H 7.687 7.687 7.715 -0.028 RESID 9 (I): N 119.134 119.134 118.569 0.565 RESID 9 (I): HA 3.813 3.813 3.564 0.249 RESID 9 (I): CA 63.858 63.858 65.315 -1.457 RESID 9 (I): CB 37.830 37.830 37.635 0.195 RESID 9 (I): H 8.225 8.225 7.169 1.056 RESID 10 (R): N 120.162 120.162 120.887 -0.725 RESID 10 (R): HA 3.879 3.879 3.923 -0.044 RESID 10 (R): CA 61.668 61.668 59.554 2.114 RESID 10 (R): CB 29.399 29.399 30.296 -0.897 RESID 10 (R): H 9.259 9.259 8.724 0.535 RESID 11 (E): N 115.878 115.878 119.343 -3.465 RESID 11 (E): HA 4.172 4.172 4.101 0.071 RESID 11 (E): CA 60.286 60.286 59.220 1.066 RESID 11 (E): CB 29.814 29.814 28.682 1.132 RESID 11 (E): H 8.703 8.703 8.971 -0.268 RESID 12 (K): N 122.935 122.935 121.575 1.360 RESID 12 (K): HA 4.206 4.206 3.966 0.240 RESID 12 (K): CA 60.275 60.275 59.218 1.056 RESID 12 (K): CB 32.898 32.898 32.576 0.322 RESID 12 (K): H 8.256 8.256 8.222 0.034 RESID 13 (K): N 116.350 116.350 114.825 1.525 RESID 13 (K): HA 4.296 4.296 4.331 -0.035 RESID 13 (K): CA 55.931 55.931 55.860 0.071 RESID 13 (K): CB 32.449 32.449 32.566 -0.117 RESID 13 (K): H 7.813 7.813 7.534 0.279 RESID 14 (K): N 115.317 115.317 116.179 -0.862 RESID 14 (K): HA 3.963 3.963 3.973 -0.010 RESID 14 (K): CA 57.788 57.788 56.818 0.970 RESID 14 (K): CB 29.048 29.048 30.152 -1.104 RESID 14 (K): H 8.068 8.068 7.270 0.798 RESID 15 (I): N 118.373 118.373 121.235 -2.862 RESID 15 (I): HA 4.612 4.612 4.139 0.473 RESID 15 (I): CA 60.058 60.058 59.673 0.385 RESID 15 (I): CB 41.796 41.796 37.978 3.817 RESID 15 (I): H 7.573 7.573 8.508 -0.935 RESID 16 (S): N 125.057 125.057 125.634 -0.577 RESID 16 (S): HA 4.566 4.566 4.573 -0.007 RESID 16 (S): CA 57.781 57.781 58.918 -1.137 RESID 16 (S): H 9.457 9.457 9.815 -0.358 RESID 17 (Q): N 120.197 120.197 125.818 -5.621 RESID 17 (Q): HA 3.778 3.778 4.074 -0.296 RESID 17 (Q): CA 62.662 62.662 59.508 3.154 RESID 17 (Q): CB 29.661 29.661 28.130 1.531 RESID 17 (Q): H 9.544 9.544 9.097 0.447 RESID 18 (S): N 112.998 112.998 115.288 -2.290 RESID 18 (S): H 8.985 8.985 8.617 0.368 RESID 19 (E): N 124.112 124.112 121.824 2.288 RESID 19 (E): HA 4.106 4.106 4.132 -0.026 RESID 19 (E): CA 59.513 59.513 58.578 0.935 RESID 19 (E): CB 30.439 30.439 29.075 1.364 RESID 19 (E): H 8.349 8.349 8.308 0.041 RESID 20 (L): N 119.955 119.955 121.972 -2.017 RESID 20 (L): HA 4.126 4.126 3.977 0.149 RESID 20 (L): CA 58.392 58.392 57.942 0.450 RESID 20 (L): H 8.321 8.321 8.545 -0.224 RESID 21 (A): N 119.830 119.830 120.693 -0.863 RESID 21 (A): HA 3.709 3.709 3.895 -0.186 RESID 21 (A): CA 56.272 56.272 54.978 1.294 RESID 21 (A): CB 17.735 17.735 17.979 -0.244 RESID 21 (A): H 8.595 8.595 8.492 0.103 RESID 22 (A): N 117.258 117.258 120.973 -3.715 RESID 22 (A): HA 4.263 4.263 3.993 0.270 RESID 22 (A): CA 55.509 55.509 54.533 0.975 RESID 22 (A): CB 18.530 18.530 18.458 0.072 RESID 22 (A): H 7.818 7.818 7.377 0.441 RESID 23 (L): N 118.586 118.586 117.487 1.099 RESID 23 (L): HA 3.960 3.960 3.724 0.236 RESID 23 (L): CA 58.000 58.000 56.969 1.031 RESID 23 (L): H 7.537 7.537 7.442 0.095 RESID 24 (L): N 114.488 114.488 114.026 0.462 RESID 24 (L): HA 4.263 4.263 4.183 0.080 RESID 24 (L): CA 55.694 55.694 54.911 0.783 RESID 24 (L): H 7.448 7.448 7.759 -0.311 RESID 25 (E): N 114.895 114.895 113.959 0.936 RESID 25 (E): HA 3.965 3.965 4.006 -0.041 RESID 25 (E): CA 58.048 58.048 57.504 0.544 RESID 25 (E): CB 27.893 27.893 26.753 1.140 RESID 25 (E): H 8.028 8.028 7.880 0.148 RESID 26 (V): N 109.697 109.697 110.224 -0.527 RESID 26 (V): HA 4.873 4.873 4.460 0.413 RESID 26 (V): CA 59.181 59.181 59.349 -0.168 RESID 26 (V): H 7.990 7.990 7.527 0.463 RESID 27 (S): N 114.369 114.369 117.267 -2.898 RESID 27 (S): HA 4.643 4.643 4.569 0.074 RESID 27 (S): CA 57.345 57.345 58.584 -1.240 RESID 27 (S): CB 63.110 63.110 64.038 -0.928 RESID 27 (S): H 8.633 8.633 8.453 0.180 RESID 28 (R): N 115.276 115.276 126.223 -10.947 RESID 28 (R): HA 3.728 3.728 3.909 -0.181 RESID 28 (R): CA 60.758 60.758 60.264 0.494 RESID 28 (R): CB 29.950 29.950 30.251 -0.301 RESID 28 (R): H 8.236 8.236 8.936 -0.700 RESID 29 (Q): N 117.309 117.309 116.675 0.634 RESID 29 (Q): HA 4.153 4.153 4.116 0.037 RESID 29 (Q): CA 60.013 60.013 58.968 1.045 RESID 29 (Q): CB 28.468 28.468 27.355 1.113 RESID 29 (Q): H 8.835 8.835 8.743 0.092 RESID 30 (T): N 119.984 119.984 117.135 2.849 RESID 30 (T): HA 4.418 4.418 3.970 0.448 RESID 30 (T): CA 68.600 68.600 65.744 2.856 RESID 30 (T): CB 67.556 67.556 68.105 -0.549 RESID 30 (T): H 8.136 8.136 7.359 0.777 RESID 31 (I): N 118.828 118.828 120.474 -1.646 RESID 31 (I): HA 3.785 3.785 3.800 -0.015 RESID 31 (I): CA 61.929 61.929 63.812 -1.883 RESID 31 (I): CB 35.977 35.977 37.084 -1.107 RESID 31 (I): H 7.162 7.162 7.795 -0.633 RESID 32 (N): N 118.028 118.028 116.519 1.509 RESID 32 (N): HA 4.330 4.330 4.639 -0.309 RESID 32 (N): CA 58.195 58.195 54.841 3.354 RESID 32 (N): CB 40.145 40.145 38.261 1.885 RESID 32 (N): H 8.668 8.668 8.313 0.355 RESID 33 (G): N 124.941 124.941 109.634 15.307 RESID 33 (G): H 8.656 8.656 7.988 0.668 RESID 34 (I): N 122.198 122.198 122.101 0.097 RESID 34 (I): HA 4.284 4.284 3.916 0.368 RESID 34 (I): CA 65.540 65.540 64.418 1.122 RESID 34 (I): CB 39.186 39.186 37.957 1.229 RESID 34 (I): H 8.205 8.205 7.855 0.350 RESID 35 (E): N 120.651 120.651 116.539 4.112 RESID 35 (E): HA 4.213 4.213 4.252 -0.039 RESID 35 (E): CA 60.592 60.592 58.188 2.404 RESID 35 (E): CB 29.752 29.752 29.411 0.341 RESID 35 (E): H 8.592 8.592 8.103 0.489 RESID 36 (K): N 115.995 115.995 118.943 -2.948 RESID 36 (K): HA 4.502 4.502 4.146 0.356 RESID 36 (K): CA 56.284 56.284 58.534 -2.250 RESID 36 (K): CB 32.839 32.839 33.294 -0.455 RESID 36 (K): H 8.111 8.111 7.633 0.478 RESID 37 (N): N 114.563 114.563 110.133 4.430 RESID 37 (N): HA 4.748 4.748 4.690 0.058 RESID 37 (N): CA 55.688 55.688 53.636 2.052 RESID 37 (N): CB 37.804 37.804 39.672 -1.867 RESID 37 (N): H 8.223 8.223 8.592 -0.369 RESID 38 (K): N 115.051 115.051 122.251 -7.200 RESID 38 (K): HA 4.421 4.421 3.959 0.462 RESID 38 (K): CA 56.996 56.996 56.163 0.833 RESID 38 (K): CB 34.136 34.136 32.881 1.255 RESID 38 (K): H 8.734 8.734 8.135 0.599 RESID 39 (Y): N 116.976 116.976 121.577 -4.601 RESID 39 (Y): HA 4.609 4.609 4.309 0.300 RESID 39 (Y): CA 56.377 56.377 57.623 -1.246 RESID 39 (Y): H 7.089 7.089 7.855 -0.766 RESID 40 (N): N 123.607 123.607 120.585 3.022 RESID 40 (N): CB 39.376 39.376 38.670 0.706 RESID 40 (N): H 8.862 8.862 8.572 0.290 RESID 41 (P): HA 3.789 3.789 4.498 -0.709 RESID 41 (P): CA 63.470 63.470 62.952 0.518 RESID 41 (P): CB 32.461 32.461 32.088 0.373 RESID 42 (S): N 125.650 125.650 116.789 8.861 RESID 42 (S): HA 4.556 4.556 4.414 0.142 RESID 42 (S): CA 58.198 58.198 58.102 0.096 RESID 42 (S): H 8.056 8.056 8.312 -0.256 RESID 43 (L): N 120.689 120.689 124.096 -3.407 RESID 43 (L): HA 3.913 3.913 4.076 -0.163 RESID 43 (L): CA 59.245 59.245 58.625 0.620 RESID 43 (L): H 9.296 9.296 8.770 0.526 RESID 44 (Q): N 115.960 115.960 119.405 -3.445 RESID 44 (Q): HA 3.697 3.697 4.157 -0.460 RESID 44 (Q): CA 60.872 60.872 58.819 2.053 RESID 44 (Q): CB 29.150 29.150 28.453 0.697 RESID 44 (Q): H 8.915 8.915 8.567 0.348 RESID 45 (L): N 119.431 119.431 120.582 -1.151 RESID 45 (L): HA 3.892 3.892 4.112 -0.220 RESID 45 (L): CA 55.524 55.524 57.822 -2.298 RESID 45 (L): H 8.093 8.093 8.048 0.045 RESID 46 (A): N 120.497 120.497 122.669 -2.172 RESID 46 (A): HA 4.034 4.034 4.023 0.011 RESID 46 (A): CA 56.501 56.501 55.524 0.977 RESID 46 (A): CB 20.653 20.653 18.217 2.436 RESID 46 (A): H 8.512 8.512 8.983 -0.471 RESID 47 (L): N 116.461 116.461 118.809 -2.348 RESID 47 (L): HA 4.214 4.214 3.882 0.332 RESID 47 (L): CA 58.401 58.401 58.173 0.228 RESID 47 (L): H 8.675 8.675 8.712 -0.037 RESID 48 (K): N 120.970 120.970 120.525 0.445 RESID 48 (K): HA 3.580 3.580 4.112 -0.532 RESID 48 (K): CA 60.727 60.727 60.215 0.512 RESID 48 (K): CB 33.168 33.168 32.571 0.597 RESID 48 (K): H 8.053 8.053 8.573 -0.520 RESID 49 (I): N 120.407 120.407 120.706 -0.299 RESID 49 (I): HA 3.598 3.598 3.795 -0.197 RESID 49 (I): CA 68.102 68.102 65.755 2.347 RESID 49 (I): H 8.783 8.783 8.752 0.031 RESID 50 (A): N 120.445 120.445 123.428 -2.983 RESID 50 (A): HA 4.070 4.070 4.075 -0.005 RESID 50 (A): CA 56.400 56.400 55.282 1.118 RESID 50 (A): CB 18.905 18.905 18.361 0.544 RESID 50 (A): H 8.182 8.182 8.873 -0.691 RESID 51 (Y): N 117.070 117.070 120.327 -3.257 RESID 51 (Y): HA 4.353 4.353 4.065 0.288 RESID 51 (Y): CA 62.353 62.353 61.643 0.710 RESID 51 (Y): H 8.170 8.170 8.748 -0.578 RESID 52 (Y): N 118.548 118.548 115.232 3.316 RESID 52 (Y): HA 4.304 4.304 4.152 0.152 RESID 52 (Y): CA 63.808 63.808 61.100 2.708 RESID 52 (Y): H 9.079 9.079 8.429 0.650 RESID 53 (L): N 115.427 115.427 117.953 -2.526 RESID 53 (L): HA 4.536 4.536 4.154 0.382 RESID 53 (L): CA 55.044 55.044 56.447 -1.403 RESID 53 (L): H 8.417 8.417 8.587 -0.170 RESID 54 (N): N 122.105 122.105 116.557 5.548 RESID 54 (N): HA 4.449 4.449 4.402 0.047 RESID 54 (N): CA 54.691 54.691 54.407 0.284 RESID 54 (N): CB 38.631 38.631 36.354 2.277 RESID 54 (N): H 8.090 8.090 8.712 -0.622 RESID 55 (T): N 114.929 114.929 115.371 -0.442 RESID 55 (T): HA 4.933 4.933 4.551 0.382 RESID 55 (T): CA 60.962 60.962 60.039 0.923 RESID 55 (T): CB 75.743 75.743 71.710 4.033 RESID 55 (T): H 8.255 8.255 7.617 0.638 RESID 56 (P): HA 4.596 4.596 4.442 0.154 RESID 56 (P): CA 63.604 63.604 62.623 0.981 RESID 56 (P): CB 32.919 32.919 32.278 0.641 RESID 57 (L): HA 4.070 4.070 4.120 -0.050 RESID 57 (L): CA 60.622 60.622 58.402 2.220 RESID 58 (E): N 123.143 123.143 117.463 5.680 RESID 58 (E): HA 4.874 4.874 4.108 0.766 RESID 58 (E): CA 59.499 59.499 59.153 0.346 RESID 58 (E): H 9.365 9.365 8.534 0.831 RESID 59 (D): N 117.681 117.681 118.240 -0.559 RESID 59 (D): HA 4.623 4.623 4.423 0.200 RESID 59 (D): CA 56.462 56.462 56.312 0.150 RESID 59 (D): CB 40.891 40.891 40.812 0.079 RESID 59 (D): H 8.014 8.014 7.513 0.501 RESID 60 (I): N 119.519 119.519 112.246 7.273 RESID 60 (I): H 8.209 8.209 7.291 0.918 RESID 61 (F): N 115.960 115.960 116.343 -0.383 RESID 61 (F): H 8.532 8.532 8.008 0.524 RESID 62 (Q): N 116.724 116.724 118.921 -2.197 RESID 62 (Q): H 8.752 8.752 8.203 0.549 RESID 63 (W): N 125.611 125.611 121.312 4.299 RESID 63 (W): H 9.476 9.476 8.518 0.958 RESID 64 (Q): N 127.087 127.087 125.693 1.394 RESID 64 (Q): HA 4.179 4.179 4.637 -0.458 RESID 64 (Q): CA 52.402 52.402 56.929 -4.527 RESID 64 (Q): CB 31.573 31.573 27.025 4.548 RESID 64 (Q): H 7.989 7.989 8.693 -0.704 RESID 65 (P): HA 4.682 4.682 4.352 0.330 RESID 65 (P): CA 62.514 62.514 64.352 -1.838 N HA C CA CB H RESID 3 (I): -7.688 0.630 ----- -0.289 5.008 1.401 RESID 4 (N): 4.286 ----- ----- ----- ----- 0.591 RESID 5 (N): -1.745 0.645 ----- -0.149 2.440 1.459 RESID 6 (L): -3.260 0.002 ----- 2.223 ----- 0.675 RESID 7 (K): -1.180 0.049 ----- 1.975 2.151 1.003 RESID 8 (L): -3.641 0.091 ----- 1.103 2.171 -0.028 RESID 9 (I): 0.565 0.249 ----- -1.457 0.195 1.056 RESID 10 (R): -0.725 -0.044 ----- 2.114 -0.897 0.535 RESID 11 (E): -3.465 0.071 ----- 1.066 1.132 -0.268 RESID 12 (K): 1.360 0.240 ----- 1.056 0.322 0.034 RESID 13 (K): 1.525 -0.035 ----- 0.071 -0.117 0.279 RESID 14 (K): -0.862 -0.010 ----- 0.970 -1.104 0.798 RESID 15 (I): -2.862 0.473 ----- 0.385 3.817 -0.935 RESID 16 (S): -0.577 -0.007 ----- -1.137 ----- -0.358 RESID 17 (Q): -5.621 -0.296 ----- 3.154 1.531 0.447 RESID 18 (S): -2.290 ----- ----- ----- ----- 0.368 RESID 19 (E): 2.288 -0.026 ----- 0.935 1.364 0.041 RESID 20 (L): -2.017 0.149 ----- 0.450 ----- -0.224 RESID 21 (A): -0.863 -0.186 ----- 1.294 -0.244 0.103 RESID 22 (A): -3.715 0.270 ----- 0.975 0.072 0.441 RESID 23 (L): 1.099 0.236 ----- 1.031 ----- 0.095 RESID 24 (L): 0.462 0.080 ----- 0.783 ----- -0.311 RESID 25 (E): 0.936 -0.041 ----- 0.544 1.140 0.148 RESID 26 (V): -0.527 0.413 ----- -0.168 ----- 0.463 RESID 27 (S): -2.898 0.074 ----- -1.240 -0.928 0.180 RESID 28 (R): -10.947 -0.181 ----- 0.494 -0.301 -0.700 RESID 29 (Q): 0.634 0.037 ----- 1.045 1.113 0.092 RESID 30 (T): 2.849 0.448 ----- 2.856 -0.549 0.777 RESID 31 (I): -1.646 -0.015 ----- -1.883 -1.107 -0.633 RESID 32 (N): 1.509 -0.309 ----- 3.354 1.885 0.355 RESID 33 (G): 15.307 ----- ----- ----- ----- 0.668 RESID 34 (I): 0.097 0.368 ----- 1.122 1.229 0.350 RESID 35 (E): 4.112 -0.039 ----- 2.404 0.341 0.489 RESID 36 (K): -2.948 0.356 ----- -2.250 -0.455 0.478 RESID 37 (N): 4.430 0.058 ----- 2.052 -1.867 -0.369 RESID 38 (K): -7.200 0.462 ----- 0.833 1.255 0.599 RESID 39 (Y): -4.601 0.300 ----- -1.246 ----- -0.766 RESID 40 (N): 3.022 ----- ----- ----- 0.706 0.290 RESID 41 (P): ----- -0.709 ----- 0.518 0.373 ----- RESID 42 (S): 8.861 0.142 ----- 0.096 ----- -0.256 RESID 43 (L): -3.407 -0.163 ----- 0.620 ----- 0.526 RESID 44 (Q): -3.445 -0.460 ----- 2.053 0.697 0.348 RESID 45 (L): -1.151 -0.220 ----- -2.298 ----- 0.045 RESID 46 (A): -2.172 0.011 ----- 0.977 2.436 -0.471 RESID 47 (L): -2.348 0.332 ----- 0.228 ----- -0.037 RESID 48 (K): 0.445 -0.532 ----- 0.512 0.597 -0.520 RESID 49 (I): -0.299 -0.197 ----- 2.347 ----- 0.031 RESID 50 (A): -2.983 -0.005 ----- 1.118 0.544 -0.691 RESID 51 (Y): -3.257 0.288 ----- 0.710 ----- -0.578 RESID 52 (Y): 3.316 0.152 ----- 2.708 ----- 0.650 RESID 53 (L): -2.526 0.382 ----- -1.403 ----- -0.170 RESID 54 (N): 5.548 0.047 ----- 0.284 2.277 -0.622 RESID 55 (T): -0.442 0.382 ----- 0.923 4.033 0.638 RESID 56 (P): ----- 0.154 ----- 0.981 0.641 ----- RESID 57 (L): ----- -0.050 ----- 2.220 ----- ----- RESID 58 (E): 5.680 0.766 ----- 0.346 ----- 0.831 RESID 59 (D): -0.559 0.200 ----- 0.150 0.079 0.501 RESID 60 (I): 7.273 ----- ----- ----- ----- 0.918 RESID 61 (F): -0.383 ----- ----- ----- ----- 0.524 RESID 62 (Q): -2.197 ----- ----- ----- ----- 0.549 RESID 63 (W): 4.299 ----- ----- ----- ----- 0.958 RESID 64 (Q): 1.394 -0.458 ----- -4.527 4.548 -0.704 RESID 65 (P): ----- 0.330 ----- -1.838 ----- ----- DATA CS_STAT_INFO N RMS: 4.200 ppm Count: 60 Average Difference: 0.116 +/- 4.233 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 55 Average Difference: -0.089 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 55 Average Difference: -0.567 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.820 ppm Count: 39 Average Difference: -0.958 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 60 Average Difference: -0.221 +/- 0.569 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 122.179 1.023 RESID 2 (I): CB 40.032 40.032 36.852 3.180 RESID 2 (I): H 9.148 9.148 7.905 1.243 RESID 3 (I): N 108.681 108.681 125.790 -17.109 RESID 3 (I): HA 4.430 4.430 3.919 0.511 RESID 3 (I): CA 60.911 60.911 62.311 -1.400 RESID 3 (I): CB 39.555 39.555 38.134 1.421 RESID 3 (I): H 9.416 9.416 8.671 0.745 RESID 4 (N): N 123.966 123.966 111.291 12.675 RESID 4 (N): H 9.081 9.081 8.296 0.785 RESID 5 (N): N 120.745 120.745 115.595 5.150 RESID 5 (N): HA 5.429 5.429 4.510 0.919 RESID 5 (N): CA 52.356 52.356 52.739 -0.383 RESID 5 (N): CB 40.713 40.713 36.450 4.263 RESID 5 (N): H 9.369 9.369 8.178 1.191 RESID 6 (L): N 120.594 120.594 123.148 -2.554 RESID 6 (L): HA 3.766 3.766 3.880 -0.114 RESID 6 (L): CA 60.599 60.599 58.346 2.253 RESID 6 (L): H 8.538 8.538 8.173 0.365 RESID 7 (K): N 118.177 118.177 118.463 -0.286 RESID 7 (K): HA 3.908 3.908 3.946 -0.038 RESID 7 (K): CA 61.306 61.306 59.245 2.061 RESID 7 (K): CB 33.203 33.203 31.073 2.130 RESID 7 (K): H 8.940 8.940 7.706 1.234 RESID 8 (L): N 116.356 116.356 120.044 -3.688 RESID 8 (L): HA 4.172 4.172 4.105 0.067 RESID 8 (L): CA 58.290 58.290 56.815 1.475 RESID 8 (L): CB 42.928 42.928 40.694 2.233 RESID 8 (L): H 7.687 7.687 7.391 0.296 RESID 9 (I): N 119.134 119.134 119.126 0.008 RESID 9 (I): HA 3.813 3.813 3.574 0.239 RESID 9 (I): CA 63.858 63.858 65.853 -1.995 RESID 9 (I): CB 37.830 37.830 37.584 0.246 RESID 9 (I): H 8.225 8.225 7.595 0.630 RESID 10 (R): N 120.162 120.162 121.031 -0.869 RESID 10 (R): HA 3.879 3.879 3.881 -0.002 RESID 10 (R): CA 61.668 61.668 59.763 1.905 RESID 10 (R): CB 29.399 29.399 30.162 -0.763 RESID 10 (R): H 9.259 9.259 8.784 0.475 RESID 11 (E): N 115.878 115.878 119.635 -3.757 RESID 11 (E): HA 4.172 4.172 4.132 0.040 RESID 11 (E): CA 60.286 60.286 59.229 1.057 RESID 11 (E): CB 29.814 29.814 28.758 1.056 RESID 11 (E): H 8.703 8.703 8.903 -0.200 RESID 12 (K): N 122.935 122.935 121.680 1.255 RESID 12 (K): HA 4.206 4.206 3.960 0.246 RESID 12 (K): CA 60.275 60.275 59.329 0.946 RESID 12 (K): CB 32.898 32.898 32.624 0.274 RESID 12 (K): H 8.256 8.256 8.306 -0.050 RESID 13 (K): N 116.350 116.350 114.346 2.004 RESID 13 (K): HA 4.296 4.296 4.302 -0.006 RESID 13 (K): CA 55.931 55.931 55.743 0.188 RESID 13 (K): CB 32.449 32.449 32.423 0.026 RESID 13 (K): H 7.813 7.813 7.743 0.070 RESID 14 (K): N 115.317 115.317 116.464 -1.147 RESID 14 (K): HA 3.963 3.963 3.951 0.012 RESID 14 (K): CA 57.788 57.788 56.750 1.038 RESID 14 (K): CB 29.048 29.048 29.636 -0.588 RESID 14 (K): H 8.068 8.068 7.959 0.109 RESID 15 (I): N 118.373 118.373 121.518 -3.145 RESID 15 (I): HA 4.612 4.612 4.226 0.386 RESID 15 (I): CA 60.058 60.058 59.454 0.604 RESID 15 (I): CB 41.796 41.796 38.928 2.868 RESID 15 (I): H 7.573 7.573 8.842 -1.269 RESID 16 (S): N 125.057 125.057 124.221 0.836 RESID 16 (S): HA 4.566 4.566 4.611 -0.045 RESID 16 (S): CA 57.781 57.781 58.654 -0.873 RESID 16 (S): H 9.457 9.457 9.851 -0.394 RESID 17 (Q): N 120.197 120.197 124.587 -4.390 RESID 17 (Q): HA 3.778 3.778 3.918 -0.140 RESID 17 (Q): CA 62.662 62.662 60.192 2.470 RESID 17 (Q): CB 29.661 29.661 28.268 1.393 RESID 17 (Q): H 9.544 9.544 9.056 0.488 RESID 18 (S): N 112.998 112.998 115.245 -2.247 RESID 18 (S): H 8.985 8.985 8.675 0.310 RESID 19 (E): N 124.112 124.112 121.972 2.140 RESID 19 (E): HA 4.106 4.106 4.055 0.051 RESID 19 (E): CA 59.513 59.513 58.873 0.640 RESID 19 (E): CB 30.439 30.439 28.926 1.513 RESID 19 (E): H 8.349 8.349 8.387 -0.038 RESID 20 (L): N 119.955 119.955 121.831 -1.876 RESID 20 (L): HA 4.126 4.126 3.899 0.227 RESID 20 (L): CA 58.392 58.392 58.207 0.185 RESID 20 (L): H 8.321 8.321 8.268 0.053 RESID 21 (A): N 119.830 119.830 121.189 -1.359 RESID 21 (A): HA 3.709 3.709 3.896 -0.187 RESID 21 (A): CA 56.272 56.272 55.090 1.182 RESID 21 (A): CB 17.735 17.735 18.068 -0.333 RESID 21 (A): H 8.595 8.595 8.806 -0.211 RESID 22 (A): N 117.258 117.258 121.476 -4.218 RESID 22 (A): HA 4.263 4.263 3.960 0.303 RESID 22 (A): CA 55.509 55.509 54.820 0.689 RESID 22 (A): CB 18.530 18.530 18.513 0.017 RESID 22 (A): H 7.818 7.818 8.119 -0.301 RESID 23 (L): N 118.586 118.586 118.304 0.282 RESID 23 (L): HA 3.960 3.960 3.658 0.302 RESID 23 (L): CA 58.000 58.000 57.173 0.827 RESID 23 (L): H 7.537 7.537 8.053 -0.516 RESID 24 (L): N 114.488 114.488 114.673 -0.185 RESID 24 (L): HA 4.263 4.263 4.269 -0.006 RESID 24 (L): CA 55.694 55.694 56.218 -0.523 RESID 24 (L): H 7.448 7.448 8.064 -0.616 RESID 25 (E): N 114.895 114.895 112.582 2.313 RESID 25 (E): HA 3.965 3.965 4.008 -0.043 RESID 25 (E): CA 58.048 58.048 57.234 0.814 RESID 25 (E): CB 27.893 27.893 27.500 0.393 RESID 25 (E): H 8.028 8.028 8.166 -0.138 RESID 26 (V): N 109.697 109.697 112.626 -2.929 RESID 26 (V): HA 4.873 4.873 4.491 0.382 RESID 26 (V): CA 59.181 59.181 59.374 -0.193 RESID 26 (V): H 7.990 7.990 7.793 0.197 RESID 27 (S): N 114.369 114.369 115.697 -1.328 RESID 27 (S): HA 4.643 4.643 4.455 0.188 RESID 27 (S): CA 57.345 57.345 58.663 -1.318 RESID 27 (S): CB 63.110 63.110 64.175 -1.065 RESID 27 (S): H 8.633 8.633 8.469 0.164 RESID 28 (R): N 115.276 115.276 126.933 -11.657 RESID 28 (R): HA 3.728 3.728 3.896 -0.168 RESID 28 (R): CA 60.758 60.758 60.641 0.117 RESID 28 (R): CB 29.950 29.950 30.121 -0.171 RESID 28 (R): H 8.236 8.236 9.098 -0.862 RESID 29 (Q): N 117.309 117.309 118.176 -0.867 RESID 29 (Q): HA 4.153 4.153 4.342 -0.189 RESID 29 (Q): CA 60.013 60.013 59.003 1.010 RESID 29 (Q): CB 28.468 28.468 27.222 1.246 RESID 29 (Q): H 8.835 8.835 8.777 0.058 RESID 30 (T): N 119.984 119.984 116.026 3.958 RESID 30 (T): HA 4.418 4.418 4.011 0.407 RESID 30 (T): CA 68.600 68.600 66.327 2.273 RESID 30 (T): CB 67.556 67.556 68.679 -1.123 RESID 30 (T): H 8.136 8.136 7.672 0.464 RESID 31 (I): N 118.828 118.828 121.129 -2.301 RESID 31 (I): HA 3.785 3.785 3.828 -0.043 RESID 31 (I): CA 61.929 61.929 63.557 -1.628 RESID 31 (I): CB 35.977 35.977 37.200 -1.223 RESID 31 (I): H 7.162 7.162 8.457 -1.295 RESID 32 (N): N 118.028 118.028 116.893 1.135 RESID 32 (N): HA 4.330 4.330 4.632 -0.302 RESID 32 (N): CA 58.195 58.195 54.561 3.634 RESID 32 (N): CB 40.145 40.145 37.471 2.674 RESID 32 (N): H 8.668 8.668 9.047 -0.379 RESID 33 (G): N 124.941 124.941 109.941 15.000 RESID 33 (G): H 8.656 8.656 8.082 0.574 RESID 34 (I): N 122.198 122.198 122.575 -0.377 RESID 34 (I): HA 4.284 4.284 3.865 0.419 RESID 34 (I): CA 65.540 65.540 64.893 0.647 RESID 34 (I): CB 39.186 39.186 38.052 1.134 RESID 34 (I): H 8.205 8.205 7.396 0.809 RESID 35 (E): N 120.651 120.651 119.093 1.558 RESID 35 (E): HA 4.213 4.213 4.429 -0.216 RESID 35 (E): CA 60.592 60.592 58.986 1.607 RESID 35 (E): CB 29.752 29.752 28.873 0.879 RESID 35 (E): H 8.592 8.592 7.993 0.599 RESID 36 (K): N 115.995 115.995 119.910 -3.915 RESID 36 (K): HA 4.502 4.502 4.078 0.424 RESID 36 (K): CA 56.284 56.284 59.151 -2.866 RESID 36 (K): CB 32.839 32.839 33.345 -0.506 RESID 36 (K): H 8.111 8.111 7.436 0.675 RESID 37 (N): N 114.563 114.563 113.821 0.742 RESID 37 (N): HA 4.748 4.748 4.703 0.045 RESID 37 (N): CA 55.688 55.688 52.943 2.745 RESID 37 (N): CB 37.804 37.804 38.644 -0.840 RESID 37 (N): H 8.223 8.223 8.394 -0.171 RESID 38 (K): N 115.051 115.051 121.146 -6.095 RESID 38 (K): HA 4.421 4.421 4.301 0.120 RESID 38 (K): CA 56.996 56.996 54.246 2.750 RESID 38 (K): CB 34.136 34.136 34.873 -0.737 RESID 38 (K): H 8.734 8.734 7.328 1.406 RESID 39 (Y): N 116.976 116.976 120.186 -3.210 RESID 39 (Y): HA 4.609 4.609 4.306 0.303 RESID 39 (Y): CA 56.377 56.377 57.467 -1.090 RESID 39 (Y): H 7.089 7.089 7.436 -0.347 RESID 40 (N): N 123.607 123.607 119.719 3.888 RESID 40 (N): CB 39.376 39.376 38.291 1.085 RESID 40 (N): H 8.862 8.862 8.450 0.412 RESID 41 (P): HA 3.789 3.789 4.568 -0.779 RESID 41 (P): CA 63.470 63.470 62.770 0.700 RESID 41 (P): CB 32.461 32.461 32.403 0.058 RESID 42 (S): N 125.650 125.650 116.422 9.228 RESID 42 (S): HA 4.556 4.556 4.198 0.358 RESID 42 (S): CA 58.198 58.198 58.638 -0.440 RESID 42 (S): H 8.056 8.056 8.400 -0.344 RESID 43 (L): N 120.689 120.689 126.769 -6.080 RESID 43 (L): HA 3.913 3.913 3.954 -0.041 RESID 43 (L): CA 59.245 59.245 58.592 0.653 RESID 43 (L): H 9.296 9.296 8.677 0.619 RESID 44 (Q): N 115.960 115.960 118.984 -3.024 RESID 44 (Q): HA 3.697 3.697 4.125 -0.428 RESID 44 (Q): CA 60.872 60.872 59.017 1.855 RESID 44 (Q): CB 29.150 29.150 28.377 0.773 RESID 44 (Q): H 8.915 8.915 8.556 0.359 RESID 45 (L): N 119.431 119.431 120.456 -1.025 RESID 45 (L): HA 3.892 3.892 4.099 -0.207 RESID 45 (L): CA 55.524 55.524 57.742 -2.218 RESID 45 (L): H 8.093 8.093 8.057 0.036 RESID 46 (A): N 120.497 120.497 122.635 -2.138 RESID 46 (A): HA 4.034 4.034 4.060 -0.026 RESID 46 (A): CA 56.501 56.501 55.483 1.018 RESID 46 (A): CB 20.653 20.653 18.069 2.584 RESID 46 (A): H 8.512 8.512 8.802 -0.290 RESID 47 (L): N 116.461 116.461 118.787 -2.326 RESID 47 (L): HA 4.214 4.214 3.871 0.343 RESID 47 (L): CA 58.401 58.401 58.127 0.274 RESID 47 (L): H 8.675 8.675 8.331 0.344 RESID 48 (K): N 120.970 120.970 120.436 0.534 RESID 48 (K): HA 3.580 3.580 4.139 -0.559 RESID 48 (K): CA 60.727 60.727 60.066 0.661 RESID 48 (K): CB 33.168 33.168 32.460 0.708 RESID 48 (K): H 8.053 8.053 8.390 -0.337 RESID 49 (I): N 120.407 120.407 120.649 -0.242 RESID 49 (I): HA 3.598 3.598 3.752 -0.154 RESID 49 (I): CA 68.102 68.102 65.235 2.867 RESID 49 (I): H 8.783 8.783 8.781 0.002 RESID 50 (A): N 120.445 120.445 123.445 -3.000 RESID 50 (A): HA 4.070 4.070 4.221 -0.151 RESID 50 (A): CA 56.400 56.400 55.131 1.269 RESID 50 (A): CB 18.905 18.905 18.443 0.462 RESID 50 (A): H 8.182 8.182 8.786 -0.604 RESID 51 (Y): N 117.070 117.070 120.505 -3.435 RESID 51 (Y): HA 4.353 4.353 4.050 0.303 RESID 51 (Y): CA 62.353 62.353 61.500 0.853 RESID 51 (Y): H 8.170 8.170 8.614 -0.444 RESID 52 (Y): N 118.548 118.548 116.227 2.321 RESID 52 (Y): HA 4.304 4.304 3.842 0.462 RESID 52 (Y): CA 63.808 63.808 61.160 2.648 RESID 52 (Y): H 9.079 9.079 8.409 0.670 RESID 53 (L): N 115.427 115.427 117.868 -2.441 RESID 53 (L): HA 4.536 4.536 4.146 0.390 RESID 53 (L): CA 55.044 55.044 55.880 -0.836 RESID 53 (L): H 8.417 8.417 8.429 -0.012 RESID 54 (N): N 122.105 122.105 117.016 5.089 RESID 54 (N): HA 4.449 4.449 4.461 -0.012 RESID 54 (N): CA 54.691 54.691 54.299 0.392 RESID 54 (N): CB 38.631 38.631 37.094 1.537 RESID 54 (N): H 8.090 8.090 8.206 -0.116 RESID 55 (T): N 114.929 114.929 114.394 0.535 RESID 55 (T): HA 4.933 4.933 4.627 0.306 RESID 55 (T): CA 60.962 60.962 61.037 -0.075 RESID 55 (T): CB 75.743 75.743 71.815 3.928 RESID 55 (T): H 8.255 8.255 8.137 0.118 RESID 56 (P): HA 4.596 4.596 4.613 -0.017 RESID 56 (P): CA 63.604 63.604 62.806 0.798 RESID 56 (P): CB 32.919 32.919 32.470 0.449 RESID 57 (L): HA 4.070 4.070 4.204 -0.134 RESID 57 (L): CA 60.622 60.622 58.399 2.223 RESID 58 (E): N 123.143 123.143 118.960 4.183 RESID 58 (E): HA 4.874 4.874 4.492 0.382 RESID 58 (E): CA 59.499 59.499 59.612 -0.113 RESID 58 (E): H 9.365 9.365 8.837 0.528 RESID 59 (D): N 117.681 117.681 119.196 -1.515 RESID 59 (D): HA 4.623 4.623 4.460 0.163 RESID 59 (D): CA 56.462 56.462 57.052 -0.590 RESID 59 (D): CB 40.891 40.891 40.955 -0.064 RESID 59 (D): H 8.014 8.014 7.819 0.195 RESID 60 (I): N 119.519 119.519 112.229 7.290 RESID 60 (I): H 8.209 8.209 7.399 0.810 RESID 61 (F): N 115.960 115.960 119.751 -3.791 RESID 61 (F): H 8.532 8.532 8.755 -0.223 RESID 62 (Q): N 116.724 116.724 120.760 -4.036 RESID 62 (Q): H 8.752 8.752 8.059 0.693 RESID 63 (W): N 125.611 125.611 121.610 4.001 RESID 63 (W): H 9.476 9.476 8.706 0.770 RESID 64 (Q): N 127.087 127.087 124.059 3.028 RESID 64 (Q): HA 4.179 4.179 4.763 -0.584 RESID 64 (Q): CA 52.402 52.402 52.844 -0.442 RESID 64 (Q): CB 31.573 31.573 29.758 1.815 RESID 64 (Q): H 7.989 7.989 8.203 -0.214 RESID 65 (P): HA 4.682 4.682 4.303 0.379 RESID 65 (P): CA 62.514 62.514 64.007 -1.493 N HA C CA CB H RESID 3 (I): -17.109 0.511 ----- -1.400 1.421 0.745 RESID 4 (N): 12.675 ----- ----- ----- ----- 0.785 RESID 5 (N): 5.150 0.919 ----- -0.383 4.263 1.191 RESID 6 (L): -2.554 -0.114 ----- 2.253 ----- 0.365 RESID 7 (K): -0.286 -0.038 ----- 2.061 2.130 1.234 RESID 8 (L): -3.688 0.067 ----- 1.475 2.233 0.296 RESID 9 (I): 0.008 0.239 ----- -1.995 0.246 0.630 RESID 10 (R): -0.869 -0.002 ----- 1.905 -0.763 0.475 RESID 11 (E): -3.757 0.040 ----- 1.057 1.056 -0.200 RESID 12 (K): 1.255 0.246 ----- 0.946 0.274 -0.050 RESID 13 (K): 2.004 -0.006 ----- 0.188 0.026 0.070 RESID 14 (K): -1.147 0.012 ----- 1.038 -0.588 0.109 RESID 15 (I): -3.145 0.386 ----- 0.604 2.868 -1.269 RESID 16 (S): 0.836 -0.045 ----- -0.873 ----- -0.394 RESID 17 (Q): -4.390 -0.140 ----- 2.470 1.393 0.488 RESID 18 (S): -2.247 ----- ----- ----- ----- 0.310 RESID 19 (E): 2.140 0.051 ----- 0.640 1.513 -0.038 RESID 20 (L): -1.876 0.227 ----- 0.185 ----- 0.053 RESID 21 (A): -1.359 -0.187 ----- 1.182 -0.333 -0.211 RESID 22 (A): -4.218 0.303 ----- 0.689 0.017 -0.301 RESID 23 (L): 0.282 0.302 ----- 0.827 ----- -0.516 RESID 24 (L): -0.185 -0.006 ----- -0.523 ----- -0.616 RESID 25 (E): 2.313 -0.043 ----- 0.814 0.393 -0.138 RESID 26 (V): -2.929 0.382 ----- -0.193 ----- 0.197 RESID 27 (S): -1.328 0.188 ----- -1.318 -1.065 0.164 RESID 28 (R): -11.657 -0.168 ----- 0.117 -0.171 -0.862 RESID 29 (Q): -0.867 -0.189 ----- 1.010 1.246 0.058 RESID 30 (T): 3.958 0.407 ----- 2.273 -1.123 0.464 RESID 31 (I): -2.301 -0.043 ----- -1.628 -1.223 -1.295 RESID 32 (N): 1.135 -0.302 ----- 3.634 2.674 -0.379 RESID 33 (G): 15.000 ----- ----- ----- ----- 0.574 RESID 34 (I): -0.377 0.419 ----- 0.647 1.134 0.809 RESID 35 (E): 1.558 -0.216 ----- 1.607 0.879 0.599 RESID 36 (K): -3.915 0.424 ----- -2.866 -0.506 0.675 RESID 37 (N): 0.742 0.045 ----- 2.745 -0.840 -0.171 RESID 38 (K): -6.095 0.120 ----- 2.750 -0.737 1.406 RESID 39 (Y): -3.210 0.303 ----- -1.090 ----- -0.347 RESID 40 (N): 3.888 ----- ----- ----- 1.085 0.412 RESID 41 (P): ----- -0.779 ----- 0.700 0.058 ----- RESID 42 (S): 9.228 0.358 ----- -0.440 ----- -0.344 RESID 43 (L): -6.080 -0.041 ----- 0.653 ----- 0.619 RESID 44 (Q): -3.024 -0.428 ----- 1.855 0.773 0.359 RESID 45 (L): -1.025 -0.207 ----- -2.218 ----- 0.036 RESID 46 (A): -2.138 -0.026 ----- 1.018 2.584 -0.290 RESID 47 (L): -2.326 0.343 ----- 0.274 ----- 0.344 RESID 48 (K): 0.534 -0.559 ----- 0.661 0.708 -0.337 RESID 49 (I): -0.242 -0.154 ----- 2.867 ----- 0.002 RESID 50 (A): -3.000 -0.151 ----- 1.269 0.462 -0.604 RESID 51 (Y): -3.435 0.303 ----- 0.853 ----- -0.444 RESID 52 (Y): 2.321 0.462 ----- 2.648 ----- 0.670 RESID 53 (L): -2.441 0.390 ----- -0.836 ----- -0.012 RESID 54 (N): 5.089 -0.012 ----- 0.392 1.537 -0.116 RESID 55 (T): 0.535 0.306 ----- -0.075 3.928 0.118 RESID 56 (P): ----- -0.017 ----- 0.798 0.449 ----- RESID 57 (L): ----- -0.134 ----- 2.223 ----- ----- RESID 58 (E): 4.183 0.382 ----- -0.113 ----- 0.528 RESID 59 (D): -1.515 0.163 ----- -0.590 -0.064 0.195 RESID 60 (I): 7.290 ----- ----- ----- ----- 0.810 RESID 61 (F): -3.791 ----- ----- ----- ----- -0.223 RESID 62 (Q): -4.036 ----- ----- ----- ----- 0.693 RESID 63 (W): 4.001 ----- ----- ----- ----- 0.770 RESID 64 (Q): 3.028 -0.584 ----- -0.442 1.815 -0.214 RESID 65 (P): ----- 0.379 ----- -1.493 ----- ----- DATA CS_STAT_INFO N RMS: 4.824 ppm Count: 60 Average Difference: 0.373 +/- 4.850 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 55 Average Difference: -0.074 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 55 Average Difference: -0.561 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 39 Average Difference: -0.844 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 60 Average Difference: -0.152 +/- 0.570 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.202 123.202 121.278 1.924 RESID 2 (I): CB 40.032 40.032 37.597 2.435 RESID 2 (I): H 9.148 9.148 8.134 1.014 RESID 3 (I): N 108.681 108.681 112.445 -3.764 RESID 3 (I): HA 4.430 4.430 3.644 0.786 RESID 3 (I): CA 60.911 60.911 63.754 -2.843 RESID 3 (I): CB 39.555 39.555 35.810 3.744 RESID 3 (I): H 9.416 9.416 8.179 1.237 RESID 4 (N): N 123.966 123.966 116.668 7.298 RESID 4 (N): H 9.081 9.081 8.736 0.345 RESID 5 (N): N 120.745 120.745 115.058 5.687 RESID 5 (N): HA 5.429 5.429 4.485 0.944 RESID 5 (N): CA 52.356 52.356 53.110 -0.754 RESID 5 (N): CB 40.713 40.713 36.670 4.043 RESID 5 (N): H 9.369 9.369 8.369 1.000 RESID 6 (L): N 120.594 120.594 123.035 -2.441 RESID 6 (L): HA 3.766 3.766 3.876 -0.110 RESID 6 (L): CA 60.599 60.599 57.947 2.652 RESID 6 (L): H 8.538 8.538 8.450 0.088 RESID 7 (K): N 118.177 118.177 118.468 -0.291 RESID 7 (K): HA 3.908 3.908 3.913 -0.005 RESID 7 (K): CA 61.306 61.306 59.085 2.221 RESID 7 (K): CB 33.203 33.203 30.565 2.638 RESID 7 (K): H 8.940 8.940 7.692 1.248 RESID 8 (L): N 116.356 116.356 119.840 -3.484 RESID 8 (L): HA 4.172 4.172 4.136 0.036 RESID 8 (L): CA 58.290 58.290 56.864 1.426 RESID 8 (L): CB 42.928 42.928 40.587 2.341 RESID 8 (L): H 7.687 7.687 7.849 -0.162 RESID 9 (I): N 119.134 119.134 118.511 0.623 RESID 9 (I): HA 3.813 3.813 3.555 0.258 RESID 9 (I): CA 63.858 63.858 65.365 -1.507 RESID 9 (I): CB 37.830 37.830 37.607 0.223 RESID 9 (I): H 8.225 8.225 7.197 1.028 RESID 10 (R): N 120.162 120.162 120.799 -0.637 RESID 10 (R): HA 3.879 3.879 3.849 0.030 RESID 10 (R): CA 61.668 61.668 59.900 1.768 RESID 10 (R): CB 29.399 29.399 30.331 -0.932 RESID 10 (R): H 9.259 9.259 8.692 0.567 RESID 11 (E): N 115.878 115.878 117.346 -1.468 RESID 11 (E): HA 4.172 4.172 4.177 -0.005 RESID 11 (E): CA 60.286 60.286 58.438 1.848 RESID 11 (E): CB 29.814 29.814 28.918 0.896 RESID 11 (E): H 8.703 8.703 8.651 0.052 RESID 12 (K): N 122.935 122.935 121.277 1.658 RESID 12 (K): HA 4.206 4.206 4.037 0.169 RESID 12 (K): CA 60.275 60.275 59.134 1.141 RESID 12 (K): CB 32.898 32.898 32.573 0.325 RESID 12 (K): H 8.256 8.256 8.065 0.191 RESID 13 (K): N 116.350 116.350 115.198 1.152 RESID 13 (K): HA 4.296 4.296 4.397 -0.101 RESID 13 (K): CA 55.931 55.931 55.676 0.255 RESID 13 (K): CB 32.449 32.449 32.648 -0.199 RESID 13 (K): H 7.813 7.813 7.602 0.211 RESID 14 (K): N 115.317 115.317 116.128 -0.811 RESID 14 (K): HA 3.963 3.963 3.955 0.008 RESID 14 (K): CA 57.788 57.788 56.671 1.117 RESID 14 (K): CB 29.048 29.048 29.780 -0.732 RESID 14 (K): H 8.068 8.068 7.301 0.767 RESID 15 (I): N 118.373 118.373 120.067 -1.694 RESID 15 (I): HA 4.612 4.612 4.229 0.383 RESID 15 (I): CA 60.058 60.058 59.167 0.891 RESID 15 (I): CB 41.796 41.796 38.162 3.634 RESID 15 (I): H 7.573 7.573 8.363 -0.790 RESID 16 (S): N 125.057 125.057 123.297 1.760 RESID 16 (S): HA 4.566 4.566 4.506 0.060 RESID 16 (S): CA 57.781 57.781 58.557 -0.776 RESID 16 (S): H 9.457 9.457 9.137 0.320 RESID 17 (Q): N 120.197 120.197 124.057 -3.860 RESID 17 (Q): HA 3.778 3.778 3.979 -0.201 RESID 17 (Q): CA 62.662 62.662 60.035 2.627 RESID 17 (Q): CB 29.661 29.661 28.285 1.376 RESID 17 (Q): H 9.544 9.544 9.092 0.452 RESID 18 (S): N 112.998 112.998 114.525 -1.527 RESID 18 (S): H 8.985 8.985 8.657 0.328 RESID 19 (E): N 124.112 124.112 121.551 2.561 RESID 19 (E): HA 4.106 4.106 4.128 -0.022 RESID 19 (E): CA 59.513 59.513 58.796 0.717 RESID 19 (E): CB 30.439 30.439 28.874 1.565 RESID 19 (E): H 8.349 8.349 8.514 -0.165 RESID 20 (L): N 119.955 119.955 121.486 -1.531 RESID 20 (L): HA 4.126 4.126 4.010 0.116 RESID 20 (L): CA 58.392 58.392 57.859 0.533 RESID 20 (L): H 8.321 8.321 8.035 0.286 RESID 21 (A): N 119.830 119.830 120.816 -0.986 RESID 21 (A): HA 3.709 3.709 3.936 -0.227 RESID 21 (A): CA 56.272 56.272 55.076 1.196 RESID 21 (A): CB 17.735 17.735 17.924 -0.189 RESID 21 (A): H 8.595 8.595 8.806 -0.211 RESID 22 (A): N 117.258 117.258 121.911 -4.653 RESID 22 (A): HA 4.263 4.263 3.992 0.271 RESID 22 (A): CA 55.509 55.509 54.825 0.684 RESID 22 (A): CB 18.530 18.530 18.388 0.142 RESID 22 (A): H 7.818 7.818 8.036 -0.218 RESID 23 (L): N 118.586 118.586 118.107 0.479 RESID 23 (L): HA 3.960 3.960 3.727 0.233 RESID 23 (L): CA 58.000 58.000 57.239 0.761 RESID 23 (L): H 7.537 7.537 7.891 -0.354 RESID 24 (L): N 114.488 114.488 112.723 1.765 RESID 24 (L): HA 4.263 4.263 4.062 0.201 RESID 24 (L): CA 55.694 55.694 55.493 0.201 RESID 24 (L): H 7.448 7.448 7.546 -0.098 RESID 25 (E): N 114.895 114.895 113.003 1.892 RESID 25 (E): HA 3.965 3.965 4.036 -0.071 RESID 25 (E): CA 58.048 58.048 57.018 1.030 RESID 25 (E): CB 27.893 27.893 27.816 0.077 RESID 25 (E): H 8.028 8.028 7.667 0.361 RESID 26 (V): N 109.697 109.697 112.382 -2.685 RESID 26 (V): HA 4.873 4.873 4.626 0.247 RESID 26 (V): CA 59.181 59.181 59.465 -0.284 RESID 26 (V): H 7.990 7.990 7.909 0.081 RESID 27 (S): N 114.369 114.369 116.628 -2.259 RESID 27 (S): HA 4.643 4.643 4.642 0.001 RESID 27 (S): CA 57.345 57.345 57.595 -0.250 RESID 27 (S): CB 63.110 63.110 64.451 -1.341 RESID 27 (S): H 8.633 8.633 8.559 0.074 RESID 28 (R): N 115.276 115.276 125.051 -9.775 RESID 28 (R): HA 3.728 3.728 3.929 -0.201 RESID 28 (R): CA 60.758 60.758 60.397 0.361 RESID 28 (R): CB 29.950 29.950 29.869 0.081 RESID 28 (R): H 8.236 8.236 8.986 -0.750 RESID 29 (Q): N 117.309 117.309 115.247 2.062 RESID 29 (Q): HA 4.153 4.153 4.015 0.138 RESID 29 (Q): CA 60.013 60.013 58.848 1.165 RESID 29 (Q): CB 28.468 28.468 27.683 0.784 RESID 29 (Q): H 8.835 8.835 8.846 -0.011 RESID 30 (T): N 119.984 119.984 115.749 4.235 RESID 30 (T): HA 4.418 4.418 4.077 0.341 RESID 30 (T): CA 68.600 68.600 65.685 2.915 RESID 30 (T): CB 67.556 67.556 68.520 -0.964 RESID 30 (T): H 8.136 8.136 7.416 0.720 RESID 31 (I): N 118.828 118.828 121.833 -3.005 RESID 31 (I): HA 3.785 3.785 3.779 0.006 RESID 31 (I): CA 61.929 61.929 63.472 -1.543 RESID 31 (I): CB 35.977 35.977 36.967 -0.990 RESID 31 (I): H 7.162 7.162 7.488 -0.326 RESID 32 (N): N 118.028 118.028 117.426 0.602 RESID 32 (N): HA 4.330 4.330 4.515 -0.185 RESID 32 (N): CA 58.195 58.195 55.850 2.345 RESID 32 (N): CB 40.145 40.145 37.997 2.148 RESID 32 (N): H 8.668 8.668 8.890 -0.222 RESID 33 (G): N 124.941 124.941 108.905 16.036 RESID 33 (G): H 8.656 8.656 7.494 1.162 RESID 34 (I): N 122.198 122.198 122.824 -0.626 RESID 34 (I): HA 4.284 4.284 3.547 0.737 RESID 34 (I): CA 65.540 65.540 64.932 0.608 RESID 34 (I): CB 39.186 39.186 38.112 1.073 RESID 34 (I): H 8.205 8.205 7.830 0.375 RESID 35 (E): N 120.651 120.651 117.140 3.511 RESID 35 (E): HA 4.213 4.213 4.250 -0.037 RESID 35 (E): CA 60.592 60.592 58.891 1.701 RESID 35 (E): CB 29.752 29.752 29.313 0.439 RESID 35 (E): H 8.592 8.592 8.030 0.562 RESID 36 (K): N 115.995 115.995 118.269 -2.274 RESID 36 (K): HA 4.502 4.502 4.289 0.213 RESID 36 (K): CA 56.284 56.284 57.343 -1.058 RESID 36 (K): CB 32.839 32.839 34.113 -1.274 RESID 36 (K): H 8.111 8.111 7.687 0.424 RESID 37 (N): N 114.563 114.563 115.993 -1.430 RESID 37 (N): HA 4.748 4.748 4.658 0.090 RESID 37 (N): CA 55.688 55.688 53.599 2.088 RESID 37 (N): CB 37.804 37.804 39.537 -1.733 RESID 37 (N): H 8.223 8.223 8.355 -0.132 RESID 38 (K): N 115.051 115.051 123.988 -8.937 RESID 38 (K): HA 4.421 4.421 4.287 0.134 RESID 38 (K): CA 56.996 56.996 56.904 0.092 RESID 38 (K): CB 34.136 34.136 33.339 0.797 RESID 38 (K): H 8.734 8.734 8.454 0.280 RESID 39 (Y): N 116.976 116.976 116.786 0.190 RESID 39 (Y): HA 4.609 4.609 4.741 -0.132 RESID 39 (Y): CA 56.377 56.377 55.434 0.943 RESID 39 (Y): H 7.089 7.089 7.531 -0.442 RESID 40 (N): N 123.607 123.607 120.624 2.983 RESID 40 (N): CB 39.376 39.376 38.817 0.559 RESID 40 (N): H 8.862 8.862 8.516 0.346 RESID 41 (P): HA 3.789 3.789 4.506 -0.717 RESID 41 (P): CA 63.470 63.470 62.823 0.647 RESID 41 (P): CB 32.461 32.461 32.161 0.300 RESID 42 (S): N 125.650 125.650 116.802 8.848 RESID 42 (S): HA 4.556 4.556 4.240 0.316 RESID 42 (S): CA 58.198 58.198 59.133 -0.935 RESID 42 (S): H 8.056 8.056 8.237 -0.181 RESID 43 (L): N 120.689 120.689 125.417 -4.728 RESID 43 (L): HA 3.913 3.913 3.909 0.004 RESID 43 (L): CA 59.245 59.245 58.473 0.772 RESID 43 (L): H 9.296 9.296 8.768 0.528 RESID 44 (Q): N 115.960 115.960 119.777 -3.817 RESID 44 (Q): HA 3.697 3.697 4.116 -0.419 RESID 44 (Q): CA 60.872 60.872 58.769 2.103 RESID 44 (Q): CB 29.150 29.150 28.556 0.594 RESID 44 (Q): H 8.915 8.915 8.448 0.467 RESID 45 (L): N 119.431 119.431 120.494 -1.063 RESID 45 (L): HA 3.892 3.892 4.088 -0.196 RESID 45 (L): CA 55.524 55.524 57.816 -2.292 RESID 45 (L): H 8.093 8.093 7.994 0.099 RESID 46 (A): N 120.497 120.497 122.301 -1.804 RESID 46 (A): HA 4.034 4.034 4.057 -0.023 RESID 46 (A): CA 56.501 56.501 55.345 1.156 RESID 46 (A): CB 20.653 20.653 18.149 2.504 RESID 46 (A): H 8.512 8.512 8.704 -0.192 RESID 47 (L): N 116.461 116.461 118.826 -2.365 RESID 47 (L): HA 4.214 4.214 3.901 0.313 RESID 47 (L): CA 58.401 58.401 57.986 0.415 RESID 47 (L): H 8.675 8.675 8.597 0.078 RESID 48 (K): N 120.970 120.970 120.346 0.624 RESID 48 (K): HA 3.580 3.580 4.254 -0.674 RESID 48 (K): CA 60.727 60.727 60.133 0.594 RESID 48 (K): CB 33.168 33.168 32.450 0.718 RESID 48 (K): H 8.053 8.053 8.429 -0.376 RESID 49 (I): N 120.407 120.407 120.558 -0.151 RESID 49 (I): HA 3.598 3.598 3.777 -0.179 RESID 49 (I): CA 68.102 68.102 65.624 2.478 RESID 49 (I): H 8.783 8.783 8.488 0.295 RESID 50 (A): N 120.445 120.445 123.274 -2.829 RESID 50 (A): HA 4.070 4.070 4.280 -0.210 RESID 50 (A): CA 56.400 56.400 55.003 1.397 RESID 50 (A): CB 18.905 18.905 18.534 0.371 RESID 50 (A): H 8.182 8.182 8.376 -0.194 RESID 51 (Y): N 117.070 117.070 120.281 -3.211 RESID 51 (Y): HA 4.353 4.353 4.015 0.338 RESID 51 (Y): CA 62.353 62.353 62.270 0.083 RESID 51 (Y): H 8.170 8.170 8.554 -0.384 RESID 52 (Y): N 118.548 118.548 115.882 2.666 RESID 52 (Y): HA 4.304 4.304 4.263 0.041 RESID 52 (Y): CA 63.808 63.808 61.557 2.251 RESID 52 (Y): H 9.079 9.079 8.728 0.351 RESID 53 (L): N 115.427 115.427 117.570 -2.143 RESID 53 (L): HA 4.536 4.536 4.203 0.333 RESID 53 (L): CA 55.044 55.044 56.010 -0.966 RESID 53 (L): H 8.417 8.417 8.167 0.250 RESID 54 (N): N 122.105 122.105 116.502 5.603 RESID 54 (N): HA 4.449 4.449 4.314 0.135 RESID 54 (N): CA 54.691 54.691 54.505 0.186 RESID 54 (N): CB 38.631 38.631 36.396 2.235 RESID 54 (N): H 8.090 8.090 7.815 0.275 RESID 55 (T): N 114.929 114.929 114.536 0.393 RESID 55 (T): HA 4.933 4.933 4.625 0.308 RESID 55 (T): CA 60.962 60.962 60.328 0.634 RESID 55 (T): CB 75.743 75.743 71.962 3.781 RESID 55 (T): H 8.255 8.255 7.973 0.282 RESID 56 (P): HA 4.596 4.596 4.507 0.089 RESID 56 (P): CA 63.604 63.604 62.743 0.861 RESID 56 (P): CB 32.919 32.919 32.449 0.470 RESID 57 (L): HA 4.070 4.070 4.141 -0.071 RESID 57 (L): CA 60.622 60.622 58.294 2.328 RESID 58 (E): N 123.143 123.143 118.168 4.975 RESID 58 (E): HA 4.874 4.874 4.296 0.578 RESID 58 (E): CA 59.499 59.499 59.580 -0.081 RESID 58 (E): H 9.365 9.365 8.619 0.746 RESID 59 (D): N 117.681 117.681 118.834 -1.153 RESID 59 (D): HA 4.623 4.623 4.416 0.207 RESID 59 (D): CA 56.462 56.462 57.019 -0.557 RESID 59 (D): CB 40.891 40.891 40.790 0.101 RESID 59 (D): H 8.014 8.014 7.658 0.356 RESID 60 (I): N 119.519 119.519 113.667 5.852 RESID 60 (I): H 8.209 8.209 7.260 0.949 RESID 61 (F): N 115.960 115.960 120.278 -4.318 RESID 61 (F): H 8.532 8.532 8.166 0.366 RESID 62 (Q): N 116.724 116.724 122.178 -5.454 RESID 62 (Q): H 8.752 8.752 8.096 0.656 RESID 63 (W): N 125.611 125.611 123.448 2.163 RESID 63 (W): H 9.476 9.476 8.811 0.665 RESID 64 (Q): N 127.087 127.087 125.878 1.209 RESID 64 (Q): HA 4.179 4.179 4.753 -0.574 RESID 64 (Q): CA 52.402 52.402 56.198 -3.796 RESID 64 (Q): CB 31.573 31.573 27.686 3.887 RESID 64 (Q): H 7.989 7.989 8.650 -0.661 RESID 65 (P): HA 4.682 4.682 4.394 0.288 RESID 65 (P): CA 62.514 62.514 64.479 -1.965 N HA C CA CB H RESID 3 (I): -3.764 0.786 ----- -2.843 3.744 1.237 RESID 4 (N): 7.298 ----- ----- ----- ----- 0.345 RESID 5 (N): 5.687 0.944 ----- -0.754 4.043 1.000 RESID 6 (L): -2.441 -0.110 ----- 2.652 ----- 0.088 RESID 7 (K): -0.291 -0.005 ----- 2.221 2.638 1.248 RESID 8 (L): -3.484 0.036 ----- 1.426 2.341 -0.162 RESID 9 (I): 0.623 0.258 ----- -1.507 0.223 1.028 RESID 10 (R): -0.637 0.030 ----- 1.768 -0.932 0.567 RESID 11 (E): -1.468 -0.005 ----- 1.848 0.896 0.052 RESID 12 (K): 1.658 0.169 ----- 1.141 0.325 0.191 RESID 13 (K): 1.152 -0.101 ----- 0.255 -0.199 0.211 RESID 14 (K): -0.811 0.008 ----- 1.117 -0.732 0.767 RESID 15 (I): -1.694 0.383 ----- 0.891 3.634 -0.790 RESID 16 (S): 1.760 0.060 ----- -0.776 ----- 0.320 RESID 17 (Q): -3.860 -0.201 ----- 2.627 1.376 0.452 RESID 18 (S): -1.527 ----- ----- ----- ----- 0.328 RESID 19 (E): 2.561 -0.022 ----- 0.717 1.565 -0.165 RESID 20 (L): -1.531 0.116 ----- 0.533 ----- 0.286 RESID 21 (A): -0.986 -0.227 ----- 1.196 -0.189 -0.211 RESID 22 (A): -4.653 0.271 ----- 0.684 0.142 -0.218 RESID 23 (L): 0.479 0.233 ----- 0.761 ----- -0.354 RESID 24 (L): 1.765 0.201 ----- 0.201 ----- -0.098 RESID 25 (E): 1.892 -0.071 ----- 1.030 0.077 0.361 RESID 26 (V): -2.685 0.247 ----- -0.284 ----- 0.081 RESID 27 (S): -2.259 0.001 ----- -0.250 -1.341 0.074 RESID 28 (R): -9.775 -0.201 ----- 0.361 0.081 -0.750 RESID 29 (Q): 2.062 0.138 ----- 1.165 0.784 -0.011 RESID 30 (T): 4.235 0.341 ----- 2.915 -0.964 0.720 RESID 31 (I): -3.005 0.006 ----- -1.543 -0.990 -0.326 RESID 32 (N): 0.602 -0.185 ----- 2.345 2.148 -0.222 RESID 33 (G): 16.036 ----- ----- ----- ----- 1.162 RESID 34 (I): -0.626 0.737 ----- 0.608 1.073 0.375 RESID 35 (E): 3.511 -0.037 ----- 1.701 0.439 0.562 RESID 36 (K): -2.274 0.213 ----- -1.058 -1.274 0.424 RESID 37 (N): -1.430 0.090 ----- 2.088 -1.733 -0.132 RESID 38 (K): -8.937 0.134 ----- 0.092 0.797 0.280 RESID 39 (Y): 0.190 -0.132 ----- 0.943 ----- -0.442 RESID 40 (N): 2.983 ----- ----- ----- 0.559 0.346 RESID 41 (P): ----- -0.717 ----- 0.647 0.300 ----- RESID 42 (S): 8.848 0.316 ----- -0.935 ----- -0.181 RESID 43 (L): -4.728 0.004 ----- 0.772 ----- 0.528 RESID 44 (Q): -3.817 -0.419 ----- 2.103 0.594 0.467 RESID 45 (L): -1.063 -0.196 ----- -2.292 ----- 0.099 RESID 46 (A): -1.804 -0.023 ----- 1.156 2.504 -0.192 RESID 47 (L): -2.365 0.313 ----- 0.415 ----- 0.078 RESID 48 (K): 0.624 -0.674 ----- 0.594 0.718 -0.376 RESID 49 (I): -0.151 -0.179 ----- 2.478 ----- 0.295 RESID 50 (A): -2.829 -0.210 ----- 1.397 0.371 -0.194 RESID 51 (Y): -3.211 0.338 ----- 0.083 ----- -0.384 RESID 52 (Y): 2.666 0.041 ----- 2.251 ----- 0.351 RESID 53 (L): -2.143 0.333 ----- -0.966 ----- 0.250 RESID 54 (N): 5.603 0.135 ----- 0.186 2.235 0.275 RESID 55 (T): 0.393 0.308 ----- 0.634 3.781 0.282 RESID 56 (P): ----- 0.089 ----- 0.861 0.470 ----- RESID 57 (L): ----- -0.071 ----- 2.328 ----- ----- RESID 58 (E): 4.975 0.578 ----- -0.081 ----- 0.746 RESID 59 (D): -1.153 0.207 ----- -0.557 0.101 0.356 RESID 60 (I): 5.852 ----- ----- ----- ----- 0.949 RESID 61 (F): -4.318 ----- ----- ----- ----- 0.366 RESID 62 (Q): -5.454 ----- ----- ----- ----- 0.656 RESID 63 (W): 2.163 ----- ----- ----- ----- 0.665 RESID 64 (Q): 1.209 -0.574 ----- -3.796 3.887 -0.661 RESID 65 (P): ----- 0.288 ----- -1.965 ----- ----- DATA CS_STAT_INFO N RMS: 4.079 ppm Count: 60 Average Difference: 0.040 +/- 4.113 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 55 Average Difference: -0.073 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 55 Average Difference: -0.538 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 39 Average Difference: -0.921 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 60 Average Difference: -0.234 +/- 0.479 ppm