For BMRB entry 25289: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 125.076 -7.062 RESID 2 (A): C 177.737 177.737 177.955 -0.218 RESID 2 (A): CA 51.880 51.880 51.672 0.208 RESID 2 (A): CB 15.692 15.692 18.740 -3.048 RESID 3 (E): N 121.987 121.987 121.494 0.493 RESID 3 (E): C 176.622 176.622 176.520 0.102 RESID 3 (E): CA 62.504 62.504 58.537 3.967 RESID 3 (E): CB 29.623 29.623 30.167 -0.544 RESID 4 (F): N 114.820 114.820 117.240 -2.420 RESID 4 (F): C 175.867 175.867 174.686 1.181 RESID 4 (F): CA 57.984 57.984 58.001 -0.017 RESID 4 (F): CB 41.700 41.700 40.557 1.143 RESID 5 (R): N 132.201 132.201 126.866 5.335 RESID 5 (R): C 173.318 173.318 175.666 -2.348 RESID 5 (R): CA 54.636 54.636 55.505 -0.869 RESID 5 (R): CB 33.723 33.723 30.940 2.783 RESID 6 (H): N 126.106 126.106 124.650 1.456 RESID 6 (H): C 171.847 171.847 174.297 -2.450 RESID 6 (H): CA 51.169 51.169 56.304 -5.136 RESID 6 (H): CB 32.337 32.337 30.720 1.617 RESID 7 (D): N 129.834 129.834 126.864 2.970 RESID 7 (D): C 173.950 173.950 175.199 -1.249 RESID 7 (D): CA 52.423 52.423 53.949 -1.526 RESID 7 (D): CB 42.024 42.024 41.353 0.671 RESID 8 (S): N 116.727 116.727 117.043 -0.316 RESID 8 (S): C 175.357 175.357 175.042 0.315 RESID 8 (S): CA 55.033 55.033 57.840 -2.808 RESID 8 (S): CB 66.184 66.184 64.695 1.488 RESID 9 (G): N 112.188 112.188 108.361 3.827 RESID 9 (G): C 173.834 173.834 173.313 0.521 RESID 9 (G): CA 47.196 47.196 45.545 1.651 RESID 10 (Y): N 126.552 126.552 119.836 6.716 RESID 10 (Y): C 172.647 172.647 173.922 -1.275 RESID 10 (Y): CA 58.031 58.031 57.050 0.981 RESID 10 (Y): CB 42.069 42.069 40.011 2.058 RESID 11 (E): N 130.897 130.897 127.975 2.922 RESID 11 (E): CA 54.828 54.828 55.743 -0.915 RESID 11 (E): CB 32.332 32.332 30.926 1.406 RESID 12 (V): N 126.150 126.150 125.727 0.423 RESID 12 (V): C 175.777 175.777 175.228 0.549 RESID 12 (V): CA 60.552 60.552 62.220 -1.668 RESID 12 (V): CB 34.866 34.866 33.184 1.682 RESID 13 (H): N 125.956 125.956 126.063 -0.107 RESID 13 (H): C 173.570 173.570 174.706 -1.136 RESID 13 (H): CA 50.444 50.444 55.178 -4.734 RESID 13 (H): CB 33.390 33.390 30.736 2.654 RESID 14 (H): N 118.068 118.068 123.194 -5.126 RESID 14 (H): C 173.557 173.557 174.282 -0.725 RESID 14 (H): CA 54.898 54.898 55.823 -0.925 RESID 14 (H): CB 31.969 31.969 31.451 0.518 RESID 15 (Q): N 108.832 108.832 123.995 -15.163 RESID 15 (Q): C 175.161 175.161 175.227 -0.066 RESID 15 (Q): CA 54.735 54.735 55.187 -0.452 RESID 15 (Q): CB 33.033 33.033 29.908 3.125 RESID 16 (K): N 120.134 120.134 124.359 -4.225 RESID 16 (K): C 174.135 174.135 175.377 -1.242 RESID 16 (K): CA 55.161 55.161 56.078 -0.917 RESID 16 (K): CB 36.677 36.677 33.354 3.323 RESID 17 (L): N 128.053 128.053 127.008 1.045 RESID 17 (L): C 174.949 174.949 175.669 -0.720 RESID 17 (L): CA 54.624 54.624 54.340 0.284 RESID 17 (L): CB 44.696 44.696 42.329 2.367 RESID 18 (V): N 123.642 123.642 124.019 -0.377 RESID 18 (V): C 172.776 172.776 175.268 -2.492 RESID 18 (V): CA 61.757 61.757 61.836 -0.079 RESID 18 (V): CB 33.817 33.817 32.408 1.409 RESID 19 (F): N 129.487 129.487 126.429 3.058 RESID 19 (F): C 174.192 174.192 175.730 -1.538 RESID 19 (F): CA 55.575 55.575 55.585 -0.010 RESID 19 (F): CB 42.431 42.431 40.155 2.276 RESID 20 (F): N 117.543 117.543 120.299 -2.756 RESID 20 (F): C 170.932 170.932 174.781 -3.849 RESID 20 (F): CA 58.679 58.679 58.154 0.525 RESID 20 (F): CB 32.923 32.923 38.121 -5.199 RESID 21 (A): N 115.079 115.079 123.989 -8.910 RESID 21 (A): C 177.230 177.230 177.028 0.202 RESID 21 (A): CA 48.992 48.992 51.989 -2.997 RESID 21 (A): CB 23.188 23.188 19.203 3.985 RESID 22 (D): N 118.083 118.083 123.722 -5.639 RESID 22 (D): CA 55.469 55.469 54.831 0.638 RESID 22 (D): CB 39.067 39.067 41.169 -2.102 RESID 23 (V): N 118.167 118.167 122.336 -4.169 RESID 23 (V): C 177.102 177.102 176.632 0.470 RESID 23 (V): CA 58.358 58.358 61.463 -3.105 RESID 23 (V): CB 36.811 36.811 33.774 3.037 RESID 24 (G): N 116.706 116.706 114.693 2.013 RESID 24 (G): C 175.652 175.652 174.883 0.769 RESID 24 (G): CA 48.862 48.862 45.919 2.943 RESID 25 (S): N 114.116 114.116 114.300 -0.184 RESID 25 (S): C 171.430 171.430 173.082 -1.652 RESID 25 (S): CA 57.801 57.801 58.605 -0.804 RESID 25 (S): CB 66.227 66.227 64.672 1.555 RESID 26 (N): N 124.399 124.399 122.848 1.551 RESID 26 (N): C 174.397 174.397 174.564 -0.167 RESID 26 (N): CA 52.749 52.749 53.351 -0.602 RESID 26 (N): CB 40.826 40.826 39.606 1.220 RESID 27 (K): N 119.929 119.929 122.721 -2.792 RESID 27 (K): C 174.254 174.254 176.998 -2.744 RESID 27 (K): CA 54.790 54.790 55.459 -0.669 RESID 27 (K): CB 39.371 39.371 33.373 5.998 RESID 28 (G): N 110.364 110.364 108.906 1.458 RESID 28 (G): C 170.924 170.924 173.341 -2.417 RESID 28 (G): CA 44.986 44.986 45.256 -0.270 RESID 29 (A): N 131.126 131.126 125.829 5.297 RESID 29 (A): C 174.741 174.741 176.512 -1.771 RESID 29 (A): CA 50.157 50.157 51.728 -1.571 RESID 29 (A): CB 20.182 20.182 19.555 0.627 RESID 30 (I): N 124.057 124.057 123.302 0.755 RESID 30 (I): C 174.412 174.412 175.117 -0.705 RESID 30 (I): CA 57.752 57.752 60.294 -2.542 RESID 30 (I): CB 38.797 38.797 40.093 -1.296 RESID 31 (I): N 125.346 125.346 126.457 -1.111 RESID 31 (I): C 175.726 175.726 175.989 -0.263 RESID 31 (I): CA 58.438 58.438 60.963 -2.525 RESID 31 (I): CB 41.749 41.749 39.662 2.087 RESID 32 (G): N 114.247 114.247 113.851 0.396 RESID 32 (G): C 171.545 171.545 173.468 -1.923 RESID 32 (G): CA 48.711 48.711 45.073 3.638 RESID 33 (L): N 125.458 125.458 119.495 5.963 RESID 33 (L): C 173.806 173.806 174.729 -0.923 RESID 33 (L): CA 54.124 54.124 55.145 -1.021 RESID 33 (L): CB 45.854 45.854 41.683 4.171 RESID 34 (M): N 126.372 126.372 125.104 1.268 RESID 34 (M): C 173.609 173.609 174.985 -1.376 RESID 34 (M): CA 53.644 53.644 54.703 -1.059 RESID 34 (M): CB 37.230 37.230 33.803 3.427 RESID 35 (V): N 125.387 125.387 124.442 0.945 RESID 35 (V): C 176.204 176.204 176.482 -0.278 RESID 35 (V): CA 58.717 58.717 62.048 -3.331 RESID 35 (V): CB 36.067 36.067 32.485 3.582 RESID 36 (G): N 117.182 117.182 114.102 3.080 RESID 36 (G): C 173.838 173.838 174.756 -0.918 RESID 36 (G): CA 48.353 48.353 45.000 3.353 RESID 37 (G): N 105.656 105.656 106.266 -0.610 RESID 37 (G): C 169.824 169.824 172.585 -2.761 RESID 37 (G): CA 44.974 44.974 44.458 0.516 RESID 38 (V): N 118.585 118.585 119.878 -1.293 RESID 38 (V): C 172.917 172.917 174.544 -1.627 RESID 38 (V): CA 60.545 60.545 61.353 -0.808 RESID 38 (V): CB 36.733 36.733 33.463 3.270 N HA C CA CB H RESID 3 (E): 0.493 ----- 0.102 3.967 -0.544 ----- RESID 4 (F): -2.420 ----- 1.181 -0.017 1.143 ----- RESID 5 (R): 5.335 ----- -2.348 -0.869 2.783 ----- RESID 6 (H): 1.456 ----- -2.450 -5.136 1.617 ----- RESID 7 (D): 2.970 ----- -1.249 -1.526 0.671 ----- RESID 8 (S): -0.316 ----- 0.315 -2.808 1.488 ----- RESID 9 (G): 3.827 ----- 0.521 1.651 ----- ----- RESID 10 (Y): 6.716 ----- -1.275 0.981 2.058 ----- RESID 11 (E): 2.922 ----- ----- -0.915 1.406 ----- RESID 12 (V): 0.423 ----- 0.549 -1.668 1.682 ----- RESID 13 (H): -0.107 ----- -1.136 -4.734 2.654 ----- RESID 14 (H): -5.126 ----- -0.725 -0.925 0.518 ----- RESID 15 (Q): -15.163 ----- -0.066 -0.452 3.125 ----- RESID 16 (K): -4.225 ----- -1.242 -0.917 3.323 ----- RESID 17 (L): 1.045 ----- -0.720 0.284 2.367 ----- RESID 18 (V): -0.377 ----- -2.492 -0.079 1.409 ----- RESID 19 (F): 3.058 ----- -1.538 -0.010 2.276 ----- RESID 20 (F): -2.756 ----- -3.849 0.525 -5.199 ----- RESID 21 (A): -8.910 ----- 0.202 -2.997 3.985 ----- RESID 22 (D): -5.639 ----- ----- 0.638 -2.102 ----- RESID 23 (V): -4.169 ----- 0.470 -3.105 3.037 ----- RESID 24 (G): 2.013 ----- 0.769 2.943 ----- ----- RESID 25 (S): -0.184 ----- -1.652 -0.804 1.555 ----- RESID 26 (N): 1.551 ----- -0.167 -0.602 1.220 ----- RESID 27 (K): -2.792 ----- -2.744 -0.669 5.998 ----- RESID 28 (G): 1.458 ----- -2.417 -0.270 ----- ----- RESID 29 (A): 5.297 ----- -1.771 -1.571 0.627 ----- RESID 30 (I): 0.755 ----- -0.705 -2.542 -1.296 ----- RESID 31 (I): -1.111 ----- -0.263 -2.525 2.087 ----- RESID 32 (G): 0.396 ----- -1.923 3.638 ----- ----- RESID 33 (L): 5.963 ----- -0.923 -1.021 4.171 ----- RESID 34 (M): 1.268 ----- -1.376 -1.059 3.427 ----- RESID 35 (V): 0.945 ----- -0.278 -3.331 3.582 ----- RESID 36 (G): 3.080 ----- -0.918 3.353 ----- ----- RESID 37 (G): -0.610 ----- -2.761 0.516 ----- ----- RESID 38 (V): -1.293 ----- -1.627 -0.808 3.270 ----- DATA CS_STAT_INFO N RMS: 4.289 ppm Count: 37 Average Difference: 0.305 +/- 4.338 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.535 ppm Count: 35 Average Difference: 0.992 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 2.133 ppm Count: 37 Average Difference: 0.612 +/- 2.071 ppm DATA CS_STAT_INFO CB RMS: 2.720 ppm Count: 31 Average Difference: -1.590 +/- 2.243 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 124.090 -6.076 RESID 2 (A): C 177.737 177.737 178.685 -0.948 RESID 2 (A): CA 51.880 51.880 52.530 -0.650 RESID 2 (A): CB 15.692 15.692 19.443 -3.751 RESID 3 (E): N 121.987 121.987 123.073 -1.086 RESID 3 (E): C 176.622 176.622 176.306 0.316 RESID 3 (E): CA 62.504 62.504 58.233 4.271 RESID 3 (E): CB 29.623 29.623 30.172 -0.549 RESID 4 (F): N 114.820 114.820 118.306 -3.486 RESID 4 (F): C 175.867 175.867 174.820 1.047 RESID 4 (F): CA 57.984 57.984 57.843 0.141 RESID 4 (F): CB 41.700 41.700 40.304 1.396 RESID 5 (R): N 132.201 132.201 126.842 5.359 RESID 5 (R): C 173.318 173.318 175.364 -2.046 RESID 5 (R): CA 54.636 54.636 55.872 -1.236 RESID 5 (R): CB 33.723 33.723 31.527 2.196 RESID 6 (H): N 126.106 126.106 123.951 2.155 RESID 6 (H): C 171.847 171.847 174.680 -2.833 RESID 6 (H): CA 51.169 51.169 55.995 -4.825 RESID 6 (H): CB 32.337 32.337 30.671 1.666 RESID 7 (D): N 129.834 129.834 126.655 3.179 RESID 7 (D): C 173.950 173.950 175.068 -1.118 RESID 7 (D): CA 52.423 52.423 53.835 -1.412 RESID 7 (D): CB 42.024 42.024 40.993 1.031 RESID 8 (S): N 116.727 116.727 117.043 -0.316 RESID 8 (S): C 175.357 175.357 174.903 0.454 RESID 8 (S): CA 55.033 55.033 57.873 -2.840 RESID 8 (S): CB 66.184 66.184 64.191 1.994 RESID 9 (G): N 112.188 112.188 109.695 2.493 RESID 9 (G): C 173.834 173.834 172.892 0.942 RESID 9 (G): CA 47.196 47.196 45.507 1.689 RESID 10 (Y): N 126.552 126.552 119.817 6.735 RESID 10 (Y): C 172.647 172.647 173.901 -1.254 RESID 10 (Y): CA 58.031 58.031 57.329 0.702 RESID 10 (Y): CB 42.069 42.069 40.903 1.166 RESID 11 (E): N 130.897 130.897 127.374 3.523 RESID 11 (E): CA 54.828 54.828 55.700 -0.872 RESID 11 (E): CB 32.332 32.332 30.574 1.758 RESID 12 (V): N 126.150 126.150 125.078 1.072 RESID 12 (V): C 175.777 175.777 174.908 0.869 RESID 12 (V): CA 60.552 60.552 61.967 -1.415 RESID 12 (V): CB 34.866 34.866 33.348 1.518 RESID 13 (H): N 125.956 125.956 125.681 0.275 RESID 13 (H): C 173.570 173.570 174.761 -1.191 RESID 13 (H): CA 50.444 50.444 55.204 -4.760 RESID 13 (H): CB 33.390 33.390 31.170 2.220 RESID 14 (H): N 118.068 118.068 122.706 -4.638 RESID 14 (H): C 173.557 173.557 174.441 -0.884 RESID 14 (H): CA 54.898 54.898 55.790 -0.892 RESID 14 (H): CB 31.969 31.969 31.160 0.809 RESID 15 (Q): N 108.832 108.832 123.388 -14.556 RESID 15 (Q): C 175.161 175.161 175.194 -0.033 RESID 15 (Q): CA 54.735 54.735 55.248 -0.513 RESID 15 (Q): CB 33.033 33.033 30.225 2.808 RESID 16 (K): N 120.134 120.134 124.783 -4.649 RESID 16 (K): C 174.135 174.135 175.201 -1.066 RESID 16 (K): CA 55.161 55.161 56.097 -0.936 RESID 16 (K): CB 36.677 36.677 33.080 3.597 RESID 17 (L): N 128.053 128.053 126.500 1.553 RESID 17 (L): C 174.949 174.949 175.583 -0.634 RESID 17 (L): CA 54.624 54.624 54.316 0.308 RESID 17 (L): CB 44.696 44.696 42.700 1.996 RESID 18 (V): N 123.642 123.642 124.095 -0.453 RESID 18 (V): C 172.776 172.776 175.229 -2.453 RESID 18 (V): CA 61.757 61.757 61.426 0.331 RESID 18 (V): CB 33.817 33.817 32.128 1.689 RESID 19 (F): N 129.487 129.487 126.568 2.919 RESID 19 (F): C 174.192 174.192 175.798 -1.606 RESID 19 (F): CA 55.575 55.575 55.886 -0.311 RESID 19 (F): CB 42.431 42.431 39.456 2.975 RESID 20 (F): N 117.543 117.543 119.968 -2.425 RESID 20 (F): C 170.932 170.932 174.680 -3.748 RESID 20 (F): CA 58.679 58.679 58.134 0.545 RESID 20 (F): CB 32.923 32.923 37.906 -4.983 RESID 21 (A): N 115.079 115.079 123.515 -8.436 RESID 21 (A): C 177.230 177.230 176.982 0.248 RESID 21 (A): CA 48.992 48.992 52.120 -3.128 RESID 21 (A): CB 23.188 23.188 19.454 3.733 RESID 22 (D): N 118.083 118.083 121.771 -3.688 RESID 22 (D): CA 55.469 55.469 55.098 0.371 RESID 22 (D): CB 39.067 39.067 40.672 -1.605 RESID 23 (V): N 118.167 118.167 121.205 -3.038 RESID 23 (V): C 177.102 177.102 176.735 0.367 RESID 23 (V): CA 58.358 58.358 60.811 -2.453 RESID 23 (V): CB 36.811 36.811 34.536 2.275 RESID 24 (G): N 116.706 116.706 115.665 1.041 RESID 24 (G): C 175.652 175.652 174.769 0.883 RESID 24 (G): CA 48.862 48.862 46.193 2.669 RESID 25 (S): N 114.116 114.116 114.574 -0.458 RESID 25 (S): C 171.430 171.430 173.216 -1.786 RESID 25 (S): CA 57.801 57.801 58.295 -0.494 RESID 25 (S): CB 66.227 66.227 64.972 1.255 RESID 26 (N): N 124.399 124.399 122.340 2.059 RESID 26 (N): C 174.397 174.397 174.528 -0.131 RESID 26 (N): CA 52.749 52.749 53.066 -0.317 RESID 26 (N): CB 40.826 40.826 38.661 2.165 RESID 27 (K): N 119.929 119.929 122.039 -2.110 RESID 27 (K): C 174.254 174.254 176.927 -2.673 RESID 27 (K): CA 54.790 54.790 55.378 -0.588 RESID 27 (K): CB 39.371 39.371 33.815 5.556 RESID 28 (G): N 110.364 110.364 108.782 1.582 RESID 28 (G): C 170.924 170.924 173.241 -2.317 RESID 28 (G): CA 44.986 44.986 45.196 -0.210 RESID 29 (A): N 131.126 131.126 125.275 5.851 RESID 29 (A): C 174.741 174.741 176.509 -1.768 RESID 29 (A): CA 50.157 50.157 51.833 -1.675 RESID 29 (A): CB 20.182 20.182 19.407 0.775 RESID 30 (I): N 124.057 124.057 123.571 0.486 RESID 30 (I): C 174.412 174.412 175.412 -1.000 RESID 30 (I): CA 57.752 57.752 61.307 -3.555 RESID 30 (I): CB 38.797 38.797 40.077 -1.280 RESID 31 (I): N 125.346 125.346 127.305 -1.959 RESID 31 (I): C 175.726 175.726 176.055 -0.329 RESID 31 (I): CA 58.438 58.438 61.003 -2.565 RESID 31 (I): CB 41.749 41.749 39.178 2.571 RESID 32 (G): N 114.247 114.247 114.853 -0.606 RESID 32 (G): C 171.545 171.545 173.259 -1.714 RESID 32 (G): CA 48.711 48.711 44.730 3.981 RESID 33 (L): N 125.458 125.458 119.955 5.503 RESID 33 (L): C 173.806 173.806 174.943 -1.137 RESID 33 (L): CA 54.124 54.124 54.545 -0.421 RESID 33 (L): CB 45.854 45.854 42.043 3.811 RESID 34 (M): N 126.372 126.372 125.816 0.556 RESID 34 (M): C 173.609 173.609 174.725 -1.116 RESID 34 (M): CA 53.644 53.644 54.942 -1.298 RESID 34 (M): CB 37.230 37.230 33.753 3.477 RESID 35 (V): N 125.387 125.387 124.889 0.498 RESID 35 (V): C 176.204 176.204 176.458 -0.254 RESID 35 (V): CA 58.717 58.717 61.990 -3.273 RESID 35 (V): CB 36.067 36.067 32.584 3.483 RESID 36 (G): N 117.182 117.182 113.480 3.702 RESID 36 (G): C 173.838 173.838 174.843 -1.005 RESID 36 (G): CA 48.353 48.353 45.157 3.196 RESID 37 (G): N 105.656 105.656 106.215 -0.559 RESID 37 (G): C 169.824 169.824 172.688 -2.864 RESID 37 (G): CA 44.974 44.974 44.443 0.531 RESID 38 (V): N 118.585 118.585 120.728 -2.143 RESID 38 (V): C 172.917 172.917 174.811 -1.894 RESID 38 (V): CA 60.545 60.545 60.921 -0.376 RESID 38 (V): CB 36.733 36.733 33.352 3.381 N HA C CA CB H RESID 3 (E): -1.086 ----- 0.316 4.271 -0.549 ----- RESID 4 (F): -3.486 ----- 1.047 0.141 1.396 ----- RESID 5 (R): 5.359 ----- -2.046 -1.236 2.196 ----- RESID 6 (H): 2.155 ----- -2.833 -4.825 1.666 ----- RESID 7 (D): 3.179 ----- -1.118 -1.412 1.031 ----- RESID 8 (S): -0.316 ----- 0.454 -2.840 1.994 ----- RESID 9 (G): 2.493 ----- 0.942 1.689 ----- ----- RESID 10 (Y): 6.735 ----- -1.254 0.702 1.166 ----- RESID 11 (E): 3.523 ----- ----- -0.872 1.758 ----- RESID 12 (V): 1.072 ----- 0.869 -1.415 1.518 ----- RESID 13 (H): 0.275 ----- -1.191 -4.760 2.220 ----- RESID 14 (H): -4.638 ----- -0.884 -0.892 0.809 ----- RESID 15 (Q): -14.556 ----- -0.033 -0.513 2.808 ----- RESID 16 (K): -4.649 ----- -1.066 -0.936 3.597 ----- RESID 17 (L): 1.553 ----- -0.634 0.308 1.996 ----- RESID 18 (V): -0.453 ----- -2.453 0.331 1.689 ----- RESID 19 (F): 2.919 ----- -1.606 -0.311 2.975 ----- RESID 20 (F): -2.425 ----- -3.748 0.545 -4.983 ----- RESID 21 (A): -8.436 ----- 0.248 -3.128 3.733 ----- RESID 22 (D): -3.688 ----- ----- 0.371 -1.605 ----- RESID 23 (V): -3.038 ----- 0.367 -2.453 2.275 ----- RESID 24 (G): 1.041 ----- 0.883 2.669 ----- ----- RESID 25 (S): -0.458 ----- -1.786 -0.494 1.255 ----- RESID 26 (N): 2.059 ----- -0.131 -0.317 2.165 ----- RESID 27 (K): -2.110 ----- -2.673 -0.588 5.556 ----- RESID 28 (G): 1.582 ----- -2.317 -0.210 ----- ----- RESID 29 (A): 5.851 ----- -1.768 -1.675 0.775 ----- RESID 30 (I): 0.486 ----- -1.000 -3.555 -1.280 ----- RESID 31 (I): -1.959 ----- -0.329 -2.565 2.571 ----- RESID 32 (G): -0.606 ----- -1.714 3.981 ----- ----- RESID 33 (L): 5.503 ----- -1.137 -0.421 3.811 ----- RESID 34 (M): 0.556 ----- -1.116 -1.298 3.477 ----- RESID 35 (V): 0.498 ----- -0.254 -3.273 3.483 ----- RESID 36 (G): 3.702 ----- -1.005 3.196 ----- ----- RESID 37 (G): -0.559 ----- -2.864 0.531 ----- ----- RESID 38 (V): -2.143 ----- -1.894 -0.376 3.381 ----- DATA CS_STAT_INFO N RMS: 4.112 ppm Count: 37 Average Difference: 0.274 +/- 4.160 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.555 ppm Count: 35 Average Difference: 0.991 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 2.142 ppm Count: 37 Average Difference: 0.602 +/- 2.084 ppm DATA CS_STAT_INFO CB RMS: 2.667 ppm Count: 31 Average Difference: -1.585 +/- 2.180 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.031 -8.017 RESID 2 (A): C 177.737 177.737 178.016 -0.279 RESID 2 (A): CA 51.880 51.880 51.440 0.440 RESID 2 (A): CB 15.692 15.692 19.035 -3.343 RESID 3 (E): N 121.987 121.987 122.366 -0.379 RESID 3 (E): C 176.622 176.622 176.635 -0.013 RESID 3 (E): CA 62.504 62.504 58.667 3.837 RESID 3 (E): CB 29.623 29.623 30.043 -0.420 RESID 4 (F): N 114.820 114.820 117.800 -2.980 RESID 4 (F): C 175.867 175.867 175.008 0.859 RESID 4 (F): CA 57.984 57.984 57.782 0.202 RESID 4 (F): CB 41.700 41.700 40.660 1.040 RESID 5 (R): N 132.201 132.201 127.267 4.934 RESID 5 (R): C 173.318 173.318 175.308 -1.990 RESID 5 (R): CA 54.636 54.636 55.269 -0.633 RESID 5 (R): CB 33.723 33.723 30.833 2.890 RESID 6 (H): N 126.106 126.106 123.692 2.414 RESID 6 (H): C 171.847 171.847 174.382 -2.535 RESID 6 (H): CA 51.169 51.169 56.011 -4.841 RESID 6 (H): CB 32.337 32.337 30.973 1.364 RESID 7 (D): N 129.834 129.834 125.324 4.510 RESID 7 (D): C 173.950 173.950 175.115 -1.165 RESID 7 (D): CA 52.423 52.423 54.083 -1.660 RESID 7 (D): CB 42.024 42.024 41.311 0.713 RESID 8 (S): N 116.727 116.727 117.338 -0.611 RESID 8 (S): C 175.357 175.357 174.978 0.379 RESID 8 (S): CA 55.033 55.033 57.459 -2.426 RESID 8 (S): CB 66.184 66.184 64.908 1.276 RESID 9 (G): N 112.188 112.188 107.570 4.618 RESID 9 (G): C 173.834 173.834 173.196 0.638 RESID 9 (G): CA 47.196 47.196 45.268 1.928 RESID 10 (Y): N 126.552 126.552 119.260 7.292 RESID 10 (Y): C 172.647 172.647 173.896 -1.249 RESID 10 (Y): CA 58.031 58.031 57.201 0.830 RESID 10 (Y): CB 42.069 42.069 40.442 1.627 RESID 11 (E): N 130.897 130.897 127.616 3.281 RESID 11 (E): CA 54.828 54.828 55.785 -0.957 RESID 11 (E): CB 32.332 32.332 30.485 1.847 RESID 12 (V): N 126.150 126.150 122.015 4.135 RESID 12 (V): C 175.777 175.777 174.894 0.883 RESID 12 (V): CA 60.552 60.552 61.054 -0.502 RESID 12 (V): CB 34.866 34.866 33.780 1.086 RESID 13 (H): N 125.956 125.956 124.543 1.413 RESID 13 (H): C 173.570 173.570 174.734 -1.164 RESID 13 (H): CA 50.444 50.444 55.425 -4.981 RESID 13 (H): CB 33.390 33.390 31.313 2.077 RESID 14 (H): N 118.068 118.068 123.165 -5.097 RESID 14 (H): C 173.557 173.557 174.484 -0.927 RESID 14 (H): CA 54.898 54.898 55.828 -0.930 RESID 14 (H): CB 31.969 31.969 30.881 1.089 RESID 15 (Q): N 108.832 108.832 124.059 -15.227 RESID 15 (Q): C 175.161 175.161 175.393 -0.232 RESID 15 (Q): CA 54.735 54.735 55.255 -0.520 RESID 15 (Q): CB 33.033 33.033 29.880 3.154 RESID 16 (K): N 120.134 120.134 124.777 -4.643 RESID 16 (K): C 174.135 174.135 175.293 -1.158 RESID 16 (K): CA 55.161 55.161 56.074 -0.913 RESID 16 (K): CB 36.677 36.677 33.193 3.484 RESID 17 (L): N 128.053 128.053 126.838 1.215 RESID 17 (L): C 174.949 174.949 175.602 -0.653 RESID 17 (L): CA 54.624 54.624 54.194 0.430 RESID 17 (L): CB 44.696 44.696 42.447 2.249 RESID 18 (V): N 123.642 123.642 120.686 2.956 RESID 18 (V): C 172.776 172.776 175.063 -2.287 RESID 18 (V): CA 61.757 61.757 61.355 0.402 RESID 18 (V): CB 33.817 33.817 32.706 1.111 RESID 19 (F): N 129.487 129.487 125.843 3.644 RESID 19 (F): C 174.192 174.192 175.366 -1.174 RESID 19 (F): CA 55.575 55.575 55.947 -0.372 RESID 19 (F): CB 42.431 42.431 39.901 2.530 RESID 20 (F): N 117.543 117.543 120.868 -3.325 RESID 20 (F): C 170.932 170.932 174.544 -3.612 RESID 20 (F): CA 58.679 58.679 58.084 0.595 RESID 20 (F): CB 32.923 32.923 38.386 -5.463 RESID 21 (A): N 115.079 115.079 124.574 -9.495 RESID 21 (A): C 177.230 177.230 176.588 0.642 RESID 21 (A): CA 48.992 48.992 51.896 -2.904 RESID 21 (A): CB 23.188 23.188 19.598 3.590 RESID 22 (D): N 118.083 118.083 122.460 -4.377 RESID 22 (D): CA 55.469 55.469 54.955 0.514 RESID 22 (D): CB 39.067 39.067 40.852 -1.785 RESID 23 (V): N 118.167 118.167 121.137 -2.970 RESID 23 (V): C 177.102 177.102 176.105 0.997 RESID 23 (V): CA 58.358 58.358 61.242 -2.884 RESID 23 (V): CB 36.811 36.811 34.488 2.323 RESID 24 (G): N 116.706 116.706 115.243 1.463 RESID 24 (G): C 175.652 175.652 174.743 0.909 RESID 24 (G): CA 48.862 48.862 45.770 3.092 RESID 25 (S): N 114.116 114.116 116.207 -2.091 RESID 25 (S): C 171.430 171.430 173.068 -1.638 RESID 25 (S): CA 57.801 57.801 58.226 -0.425 RESID 25 (S): CB 66.227 66.227 64.781 1.446 RESID 26 (N): N 124.399 124.399 122.849 1.550 RESID 26 (N): C 174.397 174.397 174.424 -0.027 RESID 26 (N): CA 52.749 52.749 53.204 -0.455 RESID 26 (N): CB 40.826 40.826 39.347 1.479 RESID 27 (K): N 119.929 119.929 122.508 -2.579 RESID 27 (K): C 174.254 174.254 177.122 -2.868 RESID 27 (K): CA 54.790 54.790 55.550 -0.760 RESID 27 (K): CB 39.371 39.371 34.186 5.185 RESID 28 (G): N 110.364 110.364 108.640 1.724 RESID 28 (G): C 170.924 170.924 173.350 -2.426 RESID 28 (G): CA 44.986 44.986 45.172 -0.186 RESID 29 (A): N 131.126 131.126 124.801 6.325 RESID 29 (A): C 174.741 174.741 176.673 -1.932 RESID 29 (A): CA 50.157 50.157 52.008 -1.851 RESID 29 (A): CB 20.182 20.182 19.294 0.888 RESID 30 (I): N 124.057 124.057 124.053 0.004 RESID 30 (I): C 174.412 174.412 175.312 -0.900 RESID 30 (I): CA 57.752 57.752 61.255 -3.503 RESID 30 (I): CB 38.797 38.797 40.138 -1.341 RESID 31 (I): N 125.346 125.346 125.712 -0.366 RESID 31 (I): C 175.726 175.726 175.747 -0.021 RESID 31 (I): CA 58.438 58.438 60.956 -2.518 RESID 31 (I): CB 41.749 41.749 39.792 1.957 RESID 32 (G): N 114.247 114.247 114.406 -0.159 RESID 32 (G): C 171.545 171.545 174.014 -2.469 RESID 32 (G): CA 48.711 48.711 44.951 3.760 RESID 33 (L): N 125.458 125.458 121.109 4.349 RESID 33 (L): C 173.806 173.806 175.054 -1.248 RESID 33 (L): CA 54.124 54.124 55.017 -0.893 RESID 33 (L): CB 45.854 45.854 42.402 3.452 RESID 34 (M): N 126.372 126.372 124.809 1.563 RESID 34 (M): C 173.609 173.609 175.026 -1.417 RESID 34 (M): CA 53.644 53.644 54.768 -1.124 RESID 34 (M): CB 37.230 37.230 34.267 2.963 RESID 35 (V): N 125.387 125.387 123.876 1.511 RESID 35 (V): C 176.204 176.204 176.601 -0.397 RESID 35 (V): CA 58.717 58.717 61.573 -2.856 RESID 35 (V): CB 36.067 36.067 32.033 4.034 RESID 36 (G): N 117.182 117.182 113.962 3.220 RESID 36 (G): C 173.838 173.838 174.914 -1.076 RESID 36 (G): CA 48.353 48.353 45.256 3.097 RESID 37 (G): N 105.656 105.656 107.142 -1.486 RESID 37 (G): C 169.824 169.824 173.794 -3.970 RESID 37 (G): CA 44.974 44.974 44.570 0.404 RESID 38 (V): N 118.585 118.585 118.626 -0.041 RESID 38 (V): C 172.917 172.917 173.979 -1.062 RESID 38 (V): CA 60.545 60.545 61.853 -1.308 RESID 38 (V): CB 36.733 36.733 33.401 3.332 N HA C CA CB H RESID 3 (E): -0.379 ----- -0.013 3.837 -0.420 ----- RESID 4 (F): -2.980 ----- 0.859 0.202 1.040 ----- RESID 5 (R): 4.934 ----- -1.990 -0.633 2.890 ----- RESID 6 (H): 2.414 ----- -2.535 -4.841 1.364 ----- RESID 7 (D): 4.510 ----- -1.165 -1.660 0.713 ----- RESID 8 (S): -0.611 ----- 0.379 -2.426 1.276 ----- RESID 9 (G): 4.618 ----- 0.638 1.928 ----- ----- RESID 10 (Y): 7.292 ----- -1.249 0.830 1.627 ----- RESID 11 (E): 3.281 ----- ----- -0.957 1.847 ----- RESID 12 (V): 4.135 ----- 0.883 -0.502 1.086 ----- RESID 13 (H): 1.413 ----- -1.164 -4.981 2.077 ----- RESID 14 (H): -5.097 ----- -0.927 -0.930 1.089 ----- RESID 15 (Q): -15.227 ----- -0.232 -0.520 3.154 ----- RESID 16 (K): -4.643 ----- -1.158 -0.913 3.484 ----- RESID 17 (L): 1.215 ----- -0.653 0.430 2.249 ----- RESID 18 (V): 2.956 ----- -2.287 0.402 1.111 ----- RESID 19 (F): 3.644 ----- -1.174 -0.372 2.530 ----- RESID 20 (F): -3.325 ----- -3.612 0.595 -5.463 ----- RESID 21 (A): -9.495 ----- 0.642 -2.904 3.590 ----- RESID 22 (D): -4.377 ----- ----- 0.514 -1.785 ----- RESID 23 (V): -2.970 ----- 0.997 -2.884 2.323 ----- RESID 24 (G): 1.463 ----- 0.909 3.092 ----- ----- RESID 25 (S): -2.091 ----- -1.638 -0.425 1.446 ----- RESID 26 (N): 1.550 ----- -0.027 -0.455 1.479 ----- RESID 27 (K): -2.579 ----- -2.868 -0.760 5.185 ----- RESID 28 (G): 1.724 ----- -2.426 -0.186 ----- ----- RESID 29 (A): 6.325 ----- -1.932 -1.851 0.888 ----- RESID 30 (I): 0.004 ----- -0.900 -3.503 -1.341 ----- RESID 31 (I): -0.366 ----- -0.021 -2.518 1.957 ----- RESID 32 (G): -0.159 ----- -2.469 3.760 ----- ----- RESID 33 (L): 4.349 ----- -1.248 -0.893 3.452 ----- RESID 34 (M): 1.563 ----- -1.417 -1.124 2.963 ----- RESID 35 (V): 1.511 ----- -0.397 -2.856 4.034 ----- RESID 36 (G): 3.220 ----- -1.076 3.097 ----- ----- RESID 37 (G): -1.486 ----- -3.970 0.404 ----- ----- RESID 38 (V): -0.041 ----- -1.062 -1.308 3.332 ----- DATA CS_STAT_INFO N RMS: 4.519 ppm Count: 37 Average Difference: 0.047 +/- 4.581 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.609 ppm Count: 35 Average Difference: 0.988 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 2.119 ppm Count: 37 Average Difference: 0.564 +/- 2.070 ppm DATA CS_STAT_INFO CB RMS: 2.598 ppm Count: 31 Average Difference: -1.478 +/- 2.172 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.536 -8.522 RESID 2 (A): C 177.737 177.737 177.891 -0.154 RESID 2 (A): CA 51.880 51.880 51.603 0.277 RESID 2 (A): CB 15.692 15.692 19.501 -3.809 RESID 3 (E): N 121.987 121.987 121.251 0.736 RESID 3 (E): C 176.622 176.622 176.168 0.454 RESID 3 (E): CA 62.504 62.504 58.523 3.981 RESID 3 (E): CB 29.623 29.623 30.063 -0.440 RESID 4 (F): N 114.820 114.820 117.323 -2.503 RESID 4 (F): C 175.867 175.867 174.976 0.891 RESID 4 (F): CA 57.984 57.984 57.890 0.094 RESID 4 (F): CB 41.700 41.700 40.723 0.977 RESID 5 (R): N 132.201 132.201 125.851 6.350 RESID 5 (R): C 173.318 173.318 175.239 -1.921 RESID 5 (R): CA 54.636 54.636 55.830 -1.194 RESID 5 (R): CB 33.723 33.723 31.661 2.062 RESID 6 (H): N 126.106 126.106 122.702 3.404 RESID 6 (H): C 171.847 171.847 174.676 -2.829 RESID 6 (H): CA 51.169 51.169 56.134 -4.965 RESID 6 (H): CB 32.337 32.337 30.930 1.407 RESID 7 (D): N 129.834 129.834 125.365 4.469 RESID 7 (D): C 173.950 173.950 175.092 -1.142 RESID 7 (D): CA 52.423 52.423 54.369 -1.946 RESID 7 (D): CB 42.024 42.024 41.393 0.631 RESID 8 (S): N 116.727 116.727 116.746 -0.019 RESID 8 (S): C 175.357 175.357 175.281 0.076 RESID 8 (S): CA 55.033 55.033 58.133 -3.100 RESID 8 (S): CB 66.184 66.184 64.435 1.749 RESID 9 (G): N 112.188 112.188 109.726 2.462 RESID 9 (G): C 173.834 173.834 172.997 0.837 RESID 9 (G): CA 47.196 47.196 45.680 1.516 RESID 10 (Y): N 126.552 126.552 119.606 6.946 RESID 10 (Y): C 172.647 172.647 173.927 -1.280 RESID 10 (Y): CA 58.031 58.031 57.041 0.989 RESID 10 (Y): CB 42.069 42.069 40.704 1.365 RESID 11 (E): N 130.897 130.897 127.568 3.329 RESID 11 (E): CA 54.828 54.828 55.768 -0.940 RESID 11 (E): CB 32.332 32.332 30.198 2.134 RESID 12 (V): N 126.150 126.150 125.644 0.506 RESID 12 (V): C 175.777 175.777 174.559 1.218 RESID 12 (V): CA 60.552 60.552 62.335 -1.783 RESID 12 (V): CB 34.866 34.866 34.060 0.805 RESID 13 (H): N 125.956 125.956 127.351 -1.395 RESID 13 (H): C 173.570 173.570 174.612 -1.042 RESID 13 (H): CA 50.444 50.444 55.441 -4.997 RESID 13 (H): CB 33.390 33.390 30.626 2.764 RESID 14 (H): N 118.068 118.068 123.172 -5.104 RESID 14 (H): C 173.557 173.557 174.431 -0.874 RESID 14 (H): CA 54.898 54.898 55.600 -0.702 RESID 14 (H): CB 31.969 31.969 30.891 1.078 RESID 15 (Q): N 108.832 108.832 123.559 -14.727 RESID 15 (Q): C 175.161 175.161 174.909 0.252 RESID 15 (Q): CA 54.735 54.735 55.479 -0.744 RESID 15 (Q): CB 33.033 33.033 30.615 2.418 RESID 16 (K): N 120.134 120.134 124.373 -4.239 RESID 16 (K): C 174.135 174.135 175.212 -1.077 RESID 16 (K): CA 55.161 55.161 56.132 -0.971 RESID 16 (K): CB 36.677 36.677 33.152 3.525 RESID 17 (L): N 128.053 128.053 125.196 2.857 RESID 17 (L): C 174.949 174.949 175.265 -0.316 RESID 17 (L): CA 54.624 54.624 54.089 0.535 RESID 17 (L): CB 44.696 44.696 41.991 2.705 RESID 18 (V): N 123.642 123.642 124.380 -0.738 RESID 18 (V): C 172.776 172.776 175.252 -2.476 RESID 18 (V): CA 61.757 61.757 61.815 -0.058 RESID 18 (V): CB 33.817 33.817 32.240 1.577 RESID 19 (F): N 129.487 129.487 127.883 1.604 RESID 19 (F): C 174.192 174.192 175.226 -1.034 RESID 19 (F): CA 55.575 55.575 55.900 -0.325 RESID 19 (F): CB 42.431 42.431 38.079 4.352 RESID 20 (F): N 117.543 117.543 122.402 -4.859 RESID 20 (F): C 170.932 170.932 174.256 -3.324 RESID 20 (F): CA 58.679 58.679 58.271 0.408 RESID 20 (F): CB 32.923 32.923 38.970 -6.047 RESID 21 (A): N 115.079 115.079 126.791 -11.712 RESID 21 (A): C 177.230 177.230 176.418 0.812 RESID 21 (A): CA 48.992 48.992 51.799 -2.807 RESID 21 (A): CB 23.188 23.188 20.555 2.633 RESID 22 (D): N 118.083 118.083 121.283 -3.200 RESID 22 (D): CA 55.469 55.469 54.866 0.603 RESID 22 (D): CB 39.067 39.067 40.384 -1.317 RESID 23 (V): N 118.167 118.167 120.690 -2.523 RESID 23 (V): C 177.102 177.102 176.761 0.341 RESID 23 (V): CA 58.358 58.358 61.393 -3.035 RESID 23 (V): CB 36.811 36.811 34.373 2.438 RESID 24 (G): N 116.706 116.706 115.499 1.207 RESID 24 (G): C 175.652 175.652 174.389 1.263 RESID 24 (G): CA 48.862 48.862 45.691 3.171 RESID 25 (S): N 114.116 114.116 114.729 -0.613 RESID 25 (S): C 171.430 171.430 173.077 -1.647 RESID 25 (S): CA 57.801 57.801 57.965 -0.164 RESID 25 (S): CB 66.227 66.227 65.037 1.190 RESID 26 (N): N 124.399 124.399 123.489 0.910 RESID 26 (N): C 174.397 174.397 174.451 -0.054 RESID 26 (N): CA 52.749 52.749 53.067 -0.318 RESID 26 (N): CB 40.826 40.826 39.241 1.585 RESID 27 (K): N 119.929 119.929 125.523 -5.594 RESID 27 (K): C 174.254 174.254 176.612 -2.358 RESID 27 (K): CA 54.790 54.790 55.753 -0.963 RESID 27 (K): CB 39.371 39.371 33.812 5.559 RESID 28 (G): N 110.364 110.364 111.572 -1.208 RESID 28 (G): C 170.924 170.924 173.835 -2.911 RESID 28 (G): CA 44.986 44.986 44.573 0.413 RESID 29 (A): N 131.126 131.126 125.083 6.043 RESID 29 (A): C 174.741 174.741 176.967 -2.226 RESID 29 (A): CA 50.157 50.157 51.900 -1.743 RESID 29 (A): CB 20.182 20.182 19.239 0.942 RESID 30 (I): N 124.057 124.057 123.637 0.420 RESID 30 (I): C 174.412 174.412 174.522 -0.110 RESID 30 (I): CA 57.752 57.752 59.957 -2.205 RESID 30 (I): CB 38.797 38.797 37.429 1.368 RESID 31 (I): N 125.346 125.346 126.342 -0.996 RESID 31 (I): C 175.726 175.726 176.436 -0.710 RESID 31 (I): CA 58.438 58.438 60.748 -2.310 RESID 31 (I): CB 41.749 41.749 40.796 0.953 RESID 32 (G): N 114.247 114.247 115.736 -1.489 RESID 32 (G): C 171.545 171.545 174.366 -2.821 RESID 32 (G): CA 48.711 48.711 46.535 2.176 RESID 33 (L): N 125.458 125.458 116.337 9.121 RESID 33 (L): C 173.806 173.806 174.962 -1.156 RESID 33 (L): CA 54.124 54.124 54.238 -0.114 RESID 33 (L): CB 45.854 45.854 42.758 3.095 RESID 34 (M): N 126.372 126.372 121.578 4.794 RESID 34 (M): C 173.609 173.609 175.220 -1.611 RESID 34 (M): CA 53.644 53.644 54.989 -1.345 RESID 34 (M): CB 37.230 37.230 34.021 3.209 RESID 35 (V): N 125.387 125.387 122.925 2.462 RESID 35 (V): C 176.204 176.204 176.905 -0.701 RESID 35 (V): CA 58.717 58.717 62.535 -3.818 RESID 35 (V): CB 36.067 36.067 32.248 3.819 RESID 36 (G): N 117.182 117.182 114.977 2.205 RESID 36 (G): C 173.838 173.838 175.019 -1.181 RESID 36 (G): CA 48.353 48.353 44.933 3.420 RESID 37 (G): N 105.656 105.656 107.343 -1.687 RESID 37 (G): C 169.824 169.824 173.746 -3.922 RESID 37 (G): CA 44.974 44.974 44.459 0.515 RESID 38 (V): N 118.585 118.585 118.348 0.237 RESID 38 (V): C 172.917 172.917 174.507 -1.590 RESID 38 (V): CA 60.545 60.545 61.623 -1.078 RESID 38 (V): CB 36.733 36.733 34.235 2.498 N HA C CA CB H RESID 3 (E): 0.736 ----- 0.454 3.981 -0.440 ----- RESID 4 (F): -2.503 ----- 0.891 0.094 0.977 ----- RESID 5 (R): 6.350 ----- -1.921 -1.194 2.062 ----- RESID 6 (H): 3.404 ----- -2.829 -4.965 1.407 ----- RESID 7 (D): 4.469 ----- -1.142 -1.946 0.631 ----- RESID 8 (S): -0.019 ----- 0.076 -3.100 1.749 ----- RESID 9 (G): 2.462 ----- 0.837 1.516 ----- ----- RESID 10 (Y): 6.946 ----- -1.280 0.989 1.365 ----- RESID 11 (E): 3.329 ----- ----- -0.940 2.134 ----- RESID 12 (V): 0.506 ----- 1.218 -1.783 0.805 ----- RESID 13 (H): -1.395 ----- -1.042 -4.997 2.764 ----- RESID 14 (H): -5.104 ----- -0.874 -0.702 1.078 ----- RESID 15 (Q): -14.727 ----- 0.252 -0.744 2.418 ----- RESID 16 (K): -4.239 ----- -1.077 -0.971 3.525 ----- RESID 17 (L): 2.857 ----- -0.316 0.535 2.705 ----- RESID 18 (V): -0.738 ----- -2.476 -0.058 1.577 ----- RESID 19 (F): 1.604 ----- -1.034 -0.325 4.352 ----- RESID 20 (F): -4.859 ----- -3.324 0.408 -6.047 ----- RESID 21 (A): -11.712 ----- 0.812 -2.807 2.633 ----- RESID 22 (D): -3.200 ----- ----- 0.603 -1.317 ----- RESID 23 (V): -2.523 ----- 0.341 -3.035 2.438 ----- RESID 24 (G): 1.207 ----- 1.263 3.171 ----- ----- RESID 25 (S): -0.613 ----- -1.647 -0.164 1.190 ----- RESID 26 (N): 0.910 ----- -0.054 -0.318 1.585 ----- RESID 27 (K): -5.594 ----- -2.358 -0.963 5.559 ----- RESID 28 (G): -1.208 ----- -2.911 0.413 ----- ----- RESID 29 (A): 6.043 ----- -2.226 -1.743 0.942 ----- RESID 30 (I): 0.420 ----- -0.110 -2.205 1.368 ----- RESID 31 (I): -0.996 ----- -0.710 -2.310 0.953 ----- RESID 32 (G): -1.489 ----- -2.821 2.176 ----- ----- RESID 33 (L): 9.121 ----- -1.156 -0.114 3.095 ----- RESID 34 (M): 4.794 ----- -1.611 -1.345 3.209 ----- RESID 35 (V): 2.462 ----- -0.701 -3.818 3.819 ----- RESID 36 (G): 2.205 ----- -1.181 3.420 ----- ----- RESID 37 (G): -1.687 ----- -3.922 0.515 ----- ----- RESID 38 (V): 0.237 ----- -1.590 -1.078 2.498 ----- DATA CS_STAT_INFO N RMS: 4.832 ppm Count: 37 Average Difference: 0.299 +/- 4.889 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.652 ppm Count: 35 Average Difference: 0.981 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 2.121 ppm Count: 37 Average Difference: 0.636 +/- 2.052 ppm DATA CS_STAT_INFO CB RMS: 2.656 ppm Count: 31 Average Difference: -1.523 +/- 2.211 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 125.778 -7.764 RESID 2 (A): C 177.737 177.737 177.973 -0.236 RESID 2 (A): CA 51.880 51.880 51.578 0.302 RESID 2 (A): CB 15.692 15.692 18.970 -3.278 RESID 3 (E): N 121.987 121.987 121.644 0.343 RESID 3 (E): C 176.622 176.622 176.180 0.442 RESID 3 (E): CA 62.504 62.504 58.426 4.078 RESID 3 (E): CB 29.623 29.623 30.094 -0.471 RESID 4 (F): N 114.820 114.820 117.229 -2.409 RESID 4 (F): C 175.867 175.867 174.864 1.003 RESID 4 (F): CA 57.984 57.984 57.911 0.073 RESID 4 (F): CB 41.700 41.700 40.603 1.097 RESID 5 (R): N 132.201 132.201 125.861 6.340 RESID 5 (R): C 173.318 173.318 175.410 -2.092 RESID 5 (R): CA 54.636 54.636 55.807 -1.171 RESID 5 (R): CB 33.723 33.723 31.554 2.169 RESID 6 (H): N 126.106 126.106 123.270 2.836 RESID 6 (H): C 171.847 171.847 174.339 -2.492 RESID 6 (H): CA 51.169 51.169 56.268 -5.099 RESID 6 (H): CB 32.337 32.337 31.006 1.331 RESID 7 (D): N 129.834 129.834 126.114 3.720 RESID 7 (D): C 173.950 173.950 175.011 -1.061 RESID 7 (D): CA 52.423 52.423 54.170 -1.747 RESID 7 (D): CB 42.024 42.024 41.268 0.756 RESID 8 (S): N 116.727 116.727 116.531 0.196 RESID 8 (S): C 175.357 175.357 175.170 0.187 RESID 8 (S): CA 55.033 55.033 57.920 -2.888 RESID 8 (S): CB 66.184 66.184 64.796 1.388 RESID 9 (G): N 112.188 112.188 108.288 3.900 RESID 9 (G): C 173.834 173.834 173.339 0.495 RESID 9 (G): CA 47.196 47.196 45.618 1.578 RESID 10 (Y): N 126.552 126.552 119.767 6.785 RESID 10 (Y): C 172.647 172.647 173.940 -1.293 RESID 10 (Y): CA 58.031 58.031 57.055 0.976 RESID 10 (Y): CB 42.069 42.069 40.036 2.033 RESID 11 (E): N 130.897 130.897 127.693 3.204 RESID 11 (E): CA 54.828 54.828 55.752 -0.923 RESID 11 (E): CB 32.332 32.332 30.729 1.603 RESID 12 (V): N 126.150 126.150 125.176 0.974 RESID 12 (V): C 175.777 175.777 175.064 0.713 RESID 12 (V): CA 60.552 60.552 62.065 -1.513 RESID 12 (V): CB 34.866 34.866 33.390 1.476 RESID 13 (H): N 125.956 125.956 125.622 0.334 RESID 13 (H): C 173.570 173.570 174.785 -1.215 RESID 13 (H): CA 50.444 50.444 55.160 -4.716 RESID 13 (H): CB 33.390 33.390 31.179 2.211 RESID 14 (H): N 118.068 118.068 123.083 -5.015 RESID 14 (H): C 173.557 173.557 174.168 -0.611 RESID 14 (H): CA 54.898 54.898 56.018 -1.120 RESID 14 (H): CB 31.969 31.969 31.106 0.863 RESID 15 (Q): N 108.832 108.832 124.248 -15.416 RESID 15 (Q): C 175.161 175.161 175.248 -0.087 RESID 15 (Q): CA 54.735 54.735 55.257 -0.522 RESID 15 (Q): CB 33.033 33.033 29.908 3.125 RESID 16 (K): N 120.134 120.134 124.299 -4.165 RESID 16 (K): C 174.135 174.135 175.256 -1.121 RESID 16 (K): CA 55.161 55.161 56.227 -1.066 RESID 16 (K): CB 36.677 36.677 33.330 3.347 RESID 17 (L): N 128.053 128.053 127.175 0.878 RESID 17 (L): C 174.949 174.949 175.728 -0.779 RESID 17 (L): CA 54.624 54.624 54.209 0.415 RESID 17 (L): CB 44.696 44.696 42.577 2.119 RESID 18 (V): N 123.642 123.642 121.485 2.157 RESID 18 (V): C 172.776 172.776 175.351 -2.575 RESID 18 (V): CA 61.757 61.757 61.041 0.716 RESID 18 (V): CB 33.817 33.817 32.450 1.367 RESID 19 (F): N 129.487 129.487 127.482 2.005 RESID 19 (F): C 174.192 174.192 175.238 -1.046 RESID 19 (F): CA 55.575 55.575 55.992 -0.417 RESID 19 (F): CB 42.431 42.431 38.441 3.990 RESID 20 (F): N 117.543 117.543 121.810 -4.267 RESID 20 (F): C 170.932 170.932 174.522 -3.590 RESID 20 (F): CA 58.679 58.679 57.916 0.763 RESID 20 (F): CB 32.923 32.923 37.684 -4.761 RESID 21 (A): N 115.079 115.079 123.549 -8.470 RESID 21 (A): C 177.230 177.230 176.977 0.253 RESID 21 (A): CA 48.992 48.992 51.922 -2.930 RESID 21 (A): CB 23.188 23.188 20.186 3.002 RESID 22 (D): N 118.083 118.083 120.604 -2.521 RESID 22 (D): CA 55.469 55.469 54.745 0.724 RESID 22 (D): CB 39.067 39.067 40.118 -1.051 RESID 23 (V): N 118.167 118.167 119.780 -1.613 RESID 23 (V): C 177.102 177.102 176.705 0.397 RESID 23 (V): CA 58.358 58.358 61.470 -3.112 RESID 23 (V): CB 36.811 36.811 33.847 2.964 RESID 24 (G): N 116.706 116.706 115.749 0.957 RESID 24 (G): C 175.652 175.652 174.730 0.922 RESID 24 (G): CA 48.862 48.862 45.883 2.979 RESID 25 (S): N 114.116 114.116 114.980 -0.864 RESID 25 (S): C 171.430 171.430 173.243 -1.813 RESID 25 (S): CA 57.801 57.801 58.348 -0.547 RESID 25 (S): CB 66.227 66.227 65.049 1.178 RESID 26 (N): N 124.399 124.399 122.214 2.185 RESID 26 (N): C 174.397 174.397 174.712 -0.315 RESID 26 (N): CA 52.749 52.749 53.175 -0.425 RESID 26 (N): CB 40.826 40.826 38.928 1.897 RESID 27 (K): N 119.929 119.929 124.055 -4.126 RESID 27 (K): C 174.254 174.254 176.712 -2.458 RESID 27 (K): CA 54.790 54.790 55.124 -0.334 RESID 27 (K): CB 39.371 39.371 33.773 5.598 RESID 28 (G): N 110.364 110.364 108.970 1.394 RESID 28 (G): C 170.924 170.924 173.680 -2.756 RESID 28 (G): CA 44.986 44.986 44.817 0.169 RESID 29 (A): N 131.126 131.126 125.514 5.612 RESID 29 (A): C 174.741 174.741 176.745 -2.004 RESID 29 (A): CA 50.157 50.157 52.128 -1.971 RESID 29 (A): CB 20.182 20.182 19.192 0.990 RESID 30 (I): N 124.057 124.057 124.387 -0.330 RESID 30 (I): C 174.412 174.412 174.738 -0.326 RESID 30 (I): CA 57.752 57.752 61.442 -3.690 RESID 30 (I): CB 38.797 38.797 38.874 -0.077 RESID 31 (I): N 125.346 125.346 126.649 -1.303 RESID 31 (I): C 175.726 175.726 175.853 -0.127 RESID 31 (I): CA 58.438 58.438 60.453 -2.014 RESID 31 (I): CB 41.749 41.749 40.791 0.958 RESID 32 (G): N 114.247 114.247 114.999 -0.752 RESID 32 (G): C 171.545 171.545 173.906 -2.361 RESID 32 (G): CA 48.711 48.711 45.912 2.799 RESID 33 (L): N 125.458 125.458 115.762 9.696 RESID 33 (L): C 173.806 173.806 174.908 -1.102 RESID 33 (L): CA 54.124 54.124 54.065 0.059 RESID 33 (L): CB 45.854 45.854 42.585 3.269 RESID 34 (M): N 126.372 126.372 121.810 4.562 RESID 34 (M): C 173.609 173.609 175.232 -1.623 RESID 34 (M): CA 53.644 53.644 54.847 -1.203 RESID 34 (M): CB 37.230 37.230 33.984 3.246 RESID 35 (V): N 125.387 125.387 123.952 1.435 RESID 35 (V): C 176.204 176.204 176.831 -0.627 RESID 35 (V): CA 58.717 58.717 61.380 -2.663 RESID 35 (V): CB 36.067 36.067 32.043 4.024 RESID 36 (G): N 117.182 117.182 114.507 2.675 RESID 36 (G): C 173.838 173.838 174.765 -0.927 RESID 36 (G): CA 48.353 48.353 45.088 3.265 RESID 37 (G): N 105.656 105.656 106.417 -0.761 RESID 37 (G): C 169.824 169.824 172.732 -2.908 RESID 37 (G): CA 44.974 44.974 44.258 0.716 RESID 38 (V): N 118.585 118.585 120.014 -1.429 RESID 38 (V): C 172.917 172.917 174.833 -1.916 RESID 38 (V): CA 60.545 60.545 61.667 -1.122 RESID 38 (V): CB 36.733 36.733 32.907 3.826 N HA C CA CB H RESID 3 (E): 0.343 ----- 0.442 4.078 -0.471 ----- RESID 4 (F): -2.409 ----- 1.003 0.073 1.097 ----- RESID 5 (R): 6.340 ----- -2.092 -1.171 2.169 ----- RESID 6 (H): 2.836 ----- -2.492 -5.099 1.331 ----- RESID 7 (D): 3.720 ----- -1.061 -1.747 0.756 ----- RESID 8 (S): 0.196 ----- 0.187 -2.888 1.388 ----- RESID 9 (G): 3.900 ----- 0.495 1.578 ----- ----- RESID 10 (Y): 6.785 ----- -1.293 0.976 2.033 ----- RESID 11 (E): 3.204 ----- ----- -0.923 1.603 ----- RESID 12 (V): 0.974 ----- 0.713 -1.513 1.476 ----- RESID 13 (H): 0.334 ----- -1.215 -4.716 2.211 ----- RESID 14 (H): -5.015 ----- -0.611 -1.120 0.863 ----- RESID 15 (Q): -15.416 ----- -0.087 -0.522 3.125 ----- RESID 16 (K): -4.165 ----- -1.121 -1.066 3.347 ----- RESID 17 (L): 0.878 ----- -0.779 0.415 2.119 ----- RESID 18 (V): 2.157 ----- -2.575 0.716 1.367 ----- RESID 19 (F): 2.005 ----- -1.046 -0.417 3.990 ----- RESID 20 (F): -4.267 ----- -3.590 0.763 -4.761 ----- RESID 21 (A): -8.470 ----- 0.253 -2.930 3.002 ----- RESID 22 (D): -2.521 ----- ----- 0.724 -1.051 ----- RESID 23 (V): -1.613 ----- 0.397 -3.112 2.964 ----- RESID 24 (G): 0.957 ----- 0.922 2.979 ----- ----- RESID 25 (S): -0.864 ----- -1.813 -0.547 1.178 ----- RESID 26 (N): 2.185 ----- -0.315 -0.425 1.897 ----- RESID 27 (K): -4.126 ----- -2.458 -0.334 5.598 ----- RESID 28 (G): 1.394 ----- -2.756 0.169 ----- ----- RESID 29 (A): 5.612 ----- -2.004 -1.971 0.990 ----- RESID 30 (I): -0.330 ----- -0.326 -3.690 -0.077 ----- RESID 31 (I): -1.303 ----- -0.127 -2.014 0.958 ----- RESID 32 (G): -0.752 ----- -2.361 2.799 ----- ----- RESID 33 (L): 9.696 ----- -1.102 0.059 3.269 ----- RESID 34 (M): 4.562 ----- -1.623 -1.203 3.246 ----- RESID 35 (V): 1.435 ----- -0.627 -2.663 4.024 ----- RESID 36 (G): 2.675 ----- -0.927 3.265 ----- ----- RESID 37 (G): -0.761 ----- -2.908 0.716 ----- ----- RESID 38 (V): -1.429 ----- -1.916 -1.122 3.826 ----- DATA CS_STAT_INFO N RMS: 4.578 ppm Count: 37 Average Difference: -0.027 +/- 4.641 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.557 ppm Count: 35 Average Difference: 1.001 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 37 Average Difference: 0.583 +/- 2.071 ppm DATA CS_STAT_INFO CB RMS: 2.607 ppm Count: 31 Average Difference: -1.619 +/- 2.078 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.448 -8.434 RESID 2 (A): C 177.737 177.737 177.860 -0.123 RESID 2 (A): CA 51.880 51.880 51.562 0.318 RESID 2 (A): CB 15.692 15.692 19.037 -3.345 RESID 3 (E): N 121.987 121.987 122.149 -0.162 RESID 3 (E): C 176.622 176.622 176.528 0.094 RESID 3 (E): CA 62.504 62.504 58.547 3.958 RESID 3 (E): CB 29.623 29.623 30.159 -0.536 RESID 4 (F): N 114.820 114.820 117.503 -2.683 RESID 4 (F): C 175.867 175.867 175.054 0.813 RESID 4 (F): CA 57.984 57.984 58.008 -0.024 RESID 4 (F): CB 41.700 41.700 40.649 1.051 RESID 5 (R): N 132.201 132.201 125.575 6.626 RESID 5 (R): C 173.318 173.318 175.175 -1.857 RESID 5 (R): CA 54.636 54.636 55.862 -1.226 RESID 5 (R): CB 33.723 33.723 31.573 2.150 RESID 6 (H): N 126.106 126.106 122.162 3.944 RESID 6 (H): C 171.847 171.847 174.606 -2.759 RESID 6 (H): CA 51.169 51.169 56.039 -4.870 RESID 6 (H): CB 32.337 32.337 30.945 1.392 RESID 7 (D): N 129.834 129.834 125.199 4.635 RESID 7 (D): C 173.950 173.950 174.792 -0.842 RESID 7 (D): CA 52.423 52.423 54.468 -2.045 RESID 7 (D): CB 42.024 42.024 41.483 0.541 RESID 8 (S): N 116.727 116.727 119.160 -2.433 RESID 8 (S): C 175.357 175.357 175.412 -0.055 RESID 8 (S): CA 55.033 55.033 57.680 -2.647 RESID 8 (S): CB 66.184 66.184 64.914 1.270 RESID 9 (G): N 112.188 112.188 112.261 -0.073 RESID 9 (G): C 173.834 173.834 174.546 -0.712 RESID 9 (G): CA 47.196 47.196 46.171 1.025 RESID 10 (Y): N 126.552 126.552 119.319 7.233 RESID 10 (Y): C 172.647 172.647 174.237 -1.590 RESID 10 (Y): CA 58.031 58.031 57.508 0.523 RESID 10 (Y): CB 42.069 42.069 40.161 1.908 RESID 11 (E): N 130.897 130.897 126.219 4.678 RESID 11 (E): CA 54.828 54.828 55.963 -1.135 RESID 11 (E): CB 32.332 32.332 30.849 1.483 RESID 12 (V): N 126.150 126.150 124.886 1.264 RESID 12 (V): C 175.777 175.777 175.043 0.734 RESID 12 (V): CA 60.552 60.552 61.989 -1.437 RESID 12 (V): CB 34.866 34.866 33.131 1.735 RESID 13 (H): N 125.956 125.956 124.744 1.212 RESID 13 (H): C 173.570 173.570 174.439 -0.869 RESID 13 (H): CA 50.444 50.444 55.248 -4.804 RESID 13 (H): CB 33.390 33.390 31.593 1.797 RESID 14 (H): N 118.068 118.068 121.901 -3.833 RESID 14 (H): C 173.557 173.557 174.231 -0.674 RESID 14 (H): CA 54.898 54.898 56.050 -1.152 RESID 14 (H): CB 31.969 31.969 31.149 0.820 RESID 15 (Q): N 108.832 108.832 122.710 -13.878 RESID 15 (Q): C 175.161 175.161 174.940 0.221 RESID 15 (Q): CA 54.735 54.735 55.458 -0.723 RESID 15 (Q): CB 33.033 33.033 30.376 2.657 RESID 16 (K): N 120.134 120.134 124.921 -4.787 RESID 16 (K): C 174.135 174.135 175.132 -0.997 RESID 16 (K): CA 55.161 55.161 56.070 -0.909 RESID 16 (K): CB 36.677 36.677 33.309 3.369 RESID 17 (L): N 128.053 128.053 126.079 1.974 RESID 17 (L): C 174.949 174.949 175.883 -0.934 RESID 17 (L): CA 54.624 54.624 54.161 0.463 RESID 17 (L): CB 44.696 44.696 42.298 2.397 RESID 18 (V): N 123.642 123.642 120.530 3.112 RESID 18 (V): C 172.776 172.776 175.599 -2.823 RESID 18 (V): CA 61.757 61.757 61.885 -0.127 RESID 18 (V): CB 33.817 33.817 33.002 0.815 RESID 19 (F): N 129.487 129.487 127.252 2.235 RESID 19 (F): C 174.192 174.192 175.377 -1.185 RESID 19 (F): CA 55.575 55.575 55.851 -0.276 RESID 19 (F): CB 42.431 42.431 38.357 4.074 RESID 20 (F): N 117.543 117.543 122.259 -4.716 RESID 20 (F): C 170.932 170.932 174.465 -3.533 RESID 20 (F): CA 58.679 58.679 57.924 0.755 RESID 20 (F): CB 32.923 32.923 38.323 -5.400 RESID 21 (A): N 115.079 115.079 126.568 -11.489 RESID 21 (A): C 177.230 177.230 176.436 0.794 RESID 21 (A): CA 48.992 48.992 51.789 -2.797 RESID 21 (A): CB 23.188 23.188 20.429 2.759 RESID 22 (D): N 118.083 118.083 122.277 -4.194 RESID 22 (D): CA 55.469 55.469 54.756 0.713 RESID 22 (D): CB 39.067 39.067 40.779 -1.712 RESID 23 (V): N 118.167 118.167 121.570 -3.403 RESID 23 (V): C 177.102 177.102 176.457 0.645 RESID 23 (V): CA 58.358 58.358 61.349 -2.991 RESID 23 (V): CB 36.811 36.811 34.470 2.341 RESID 24 (G): N 116.706 116.706 116.210 0.496 RESID 24 (G): C 175.652 175.652 174.574 1.078 RESID 24 (G): CA 48.862 48.862 45.948 2.914 RESID 25 (S): N 114.116 114.116 114.819 -0.703 RESID 25 (S): C 171.430 171.430 173.324 -1.894 RESID 25 (S): CA 57.801 57.801 58.193 -0.392 RESID 25 (S): CB 66.227 66.227 65.277 0.950 RESID 26 (N): N 124.399 124.399 121.654 2.745 RESID 26 (N): C 174.397 174.397 174.665 -0.268 RESID 26 (N): CA 52.749 52.749 53.131 -0.382 RESID 26 (N): CB 40.826 40.826 39.043 1.783 RESID 27 (K): N 119.929 119.929 123.343 -3.414 RESID 27 (K): C 174.254 174.254 176.528 -2.274 RESID 27 (K): CA 54.790 54.790 54.829 -0.039 RESID 27 (K): CB 39.371 39.371 33.694 5.677 RESID 28 (G): N 110.364 110.364 107.749 2.615 RESID 28 (G): C 170.924 170.924 173.618 -2.694 RESID 28 (G): CA 44.986 44.986 45.013 -0.027 RESID 29 (A): N 131.126 131.126 125.417 5.709 RESID 29 (A): C 174.741 174.741 176.683 -1.942 RESID 29 (A): CA 50.157 50.157 51.977 -1.820 RESID 29 (A): CB 20.182 20.182 19.287 0.895 RESID 30 (I): N 124.057 124.057 124.653 -0.596 RESID 30 (I): C 174.412 174.412 174.706 -0.294 RESID 30 (I): CA 57.752 57.752 61.325 -3.573 RESID 30 (I): CB 38.797 38.797 38.681 0.116 RESID 31 (I): N 125.346 125.346 126.771 -1.425 RESID 31 (I): C 175.726 175.726 175.913 -0.187 RESID 31 (I): CA 58.438 58.438 60.427 -1.989 RESID 31 (I): CB 41.749 41.749 40.380 1.369 RESID 32 (G): N 114.247 114.247 114.645 -0.398 RESID 32 (G): C 171.545 171.545 174.106 -2.561 RESID 32 (G): CA 48.711 48.711 46.037 2.674 RESID 33 (L): N 125.458 125.458 115.793 9.665 RESID 33 (L): C 173.806 173.806 175.270 -1.464 RESID 33 (L): CA 54.124 54.124 53.884 0.240 RESID 33 (L): CB 45.854 45.854 43.269 2.585 RESID 34 (M): N 126.372 126.372 121.547 4.825 RESID 34 (M): C 173.609 173.609 175.051 -1.442 RESID 34 (M): CA 53.644 53.644 54.693 -1.049 RESID 34 (M): CB 37.230 37.230 33.764 3.466 RESID 35 (V): N 125.387 125.387 123.544 1.843 RESID 35 (V): C 176.204 176.204 176.536 -0.332 RESID 35 (V): CA 58.717 58.717 62.618 -3.901 RESID 35 (V): CB 36.067 36.067 31.742 4.325 RESID 36 (G): N 117.182 117.182 117.204 -0.022 RESID 36 (G): C 173.838 173.838 173.834 0.004 RESID 36 (G): CA 48.353 48.353 44.832 3.521 RESID 37 (G): N 105.656 105.656 107.986 -2.330 RESID 37 (G): C 169.824 169.824 172.781 -2.957 RESID 37 (G): CA 44.974 44.974 44.663 0.311 RESID 38 (V): N 118.585 118.585 120.793 -2.208 RESID 38 (V): C 172.917 172.917 175.102 -2.185 RESID 38 (V): CA 60.545 60.545 60.917 -0.372 RESID 38 (V): CB 36.733 36.733 33.482 3.251 N HA C CA CB H RESID 3 (E): -0.162 ----- 0.094 3.958 -0.536 ----- RESID 4 (F): -2.683 ----- 0.813 -0.024 1.051 ----- RESID 5 (R): 6.626 ----- -1.857 -1.226 2.150 ----- RESID 6 (H): 3.944 ----- -2.759 -4.870 1.392 ----- RESID 7 (D): 4.635 ----- -0.842 -2.045 0.541 ----- RESID 8 (S): -2.433 ----- -0.055 -2.647 1.270 ----- RESID 9 (G): -0.073 ----- -0.712 1.025 ----- ----- RESID 10 (Y): 7.233 ----- -1.590 0.523 1.908 ----- RESID 11 (E): 4.678 ----- ----- -1.135 1.483 ----- RESID 12 (V): 1.264 ----- 0.734 -1.437 1.735 ----- RESID 13 (H): 1.212 ----- -0.869 -4.804 1.797 ----- RESID 14 (H): -3.833 ----- -0.674 -1.152 0.820 ----- RESID 15 (Q): -13.878 ----- 0.221 -0.723 2.657 ----- RESID 16 (K): -4.787 ----- -0.997 -0.909 3.369 ----- RESID 17 (L): 1.974 ----- -0.934 0.463 2.397 ----- RESID 18 (V): 3.112 ----- -2.823 -0.127 0.815 ----- RESID 19 (F): 2.235 ----- -1.185 -0.276 4.074 ----- RESID 20 (F): -4.716 ----- -3.533 0.755 -5.400 ----- RESID 21 (A): -11.489 ----- 0.794 -2.797 2.759 ----- RESID 22 (D): -4.194 ----- ----- 0.713 -1.712 ----- RESID 23 (V): -3.403 ----- 0.645 -2.991 2.341 ----- RESID 24 (G): 0.496 ----- 1.078 2.914 ----- ----- RESID 25 (S): -0.703 ----- -1.894 -0.392 0.950 ----- RESID 26 (N): 2.745 ----- -0.268 -0.382 1.783 ----- RESID 27 (K): -3.414 ----- -2.274 -0.039 5.677 ----- RESID 28 (G): 2.615 ----- -2.694 -0.027 ----- ----- RESID 29 (A): 5.709 ----- -1.942 -1.820 0.895 ----- RESID 30 (I): -0.596 ----- -0.294 -3.573 0.116 ----- RESID 31 (I): -1.425 ----- -0.187 -1.989 1.369 ----- RESID 32 (G): -0.398 ----- -2.561 2.674 ----- ----- RESID 33 (L): 9.665 ----- -1.464 0.240 2.585 ----- RESID 34 (M): 4.825 ----- -1.442 -1.049 3.466 ----- RESID 35 (V): 1.843 ----- -0.332 -3.901 4.325 ----- RESID 36 (G): -0.022 ----- 0.004 3.521 ----- ----- RESID 37 (G): -2.330 ----- -2.957 0.311 ----- ----- RESID 38 (V): -2.208 ----- -2.185 -0.372 3.251 ----- DATA CS_STAT_INFO N RMS: 4.841 ppm Count: 37 Average Difference: 0.172 +/- 4.904 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.582 ppm Count: 35 Average Difference: 1.002 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 2.117 ppm Count: 37 Average Difference: 0.630 +/- 2.049 ppm DATA CS_STAT_INFO CB RMS: 2.586 ppm Count: 31 Average Difference: -1.483 +/- 2.154 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 125.712 -7.698 RESID 2 (A): C 177.737 177.737 177.822 -0.085 RESID 2 (A): CA 51.880 51.880 51.763 0.117 RESID 2 (A): CB 15.692 15.692 19.279 -3.587 RESID 3 (E): N 121.987 121.987 120.864 1.123 RESID 3 (E): C 176.622 176.622 176.313 0.309 RESID 3 (E): CA 62.504 62.504 58.639 3.865 RESID 3 (E): CB 29.623 29.623 30.094 -0.471 RESID 4 (F): N 114.820 114.820 117.580 -2.760 RESID 4 (F): C 175.867 175.867 174.567 1.300 RESID 4 (F): CA 57.984 57.984 57.864 0.120 RESID 4 (F): CB 41.700 41.700 40.351 1.349 RESID 5 (R): N 132.201 132.201 127.538 4.663 RESID 5 (R): C 173.318 173.318 175.349 -2.031 RESID 5 (R): CA 54.636 54.636 55.661 -1.025 RESID 5 (R): CB 33.723 33.723 31.399 2.324 RESID 6 (H): N 126.106 126.106 124.066 2.040 RESID 6 (H): C 171.847 171.847 174.521 -2.674 RESID 6 (H): CA 51.169 51.169 56.127 -4.958 RESID 6 (H): CB 32.337 32.337 30.775 1.562 RESID 7 (D): N 129.834 129.834 126.727 3.107 RESID 7 (D): C 173.950 173.950 174.898 -0.948 RESID 7 (D): CA 52.423 52.423 53.866 -1.443 RESID 7 (D): CB 42.024 42.024 41.362 0.662 RESID 8 (S): N 116.727 116.727 117.679 -0.952 RESID 8 (S): C 175.357 175.357 175.168 0.189 RESID 8 (S): CA 55.033 55.033 56.795 -1.762 RESID 8 (S): CB 66.184 66.184 65.217 0.967 RESID 9 (G): N 112.188 112.188 107.627 4.561 RESID 9 (G): C 173.834 173.834 173.723 0.111 RESID 9 (G): CA 47.196 47.196 45.614 1.582 RESID 10 (Y): N 126.552 126.552 115.505 11.047 RESID 10 (Y): C 172.647 172.647 173.436 -0.789 RESID 10 (Y): CA 58.031 58.031 55.390 2.641 RESID 10 (Y): CB 42.069 42.069 39.221 2.848 RESID 11 (E): N 130.897 130.897 122.859 8.038 RESID 11 (E): CA 54.828 54.828 56.012 -1.184 RESID 11 (E): CB 32.332 32.332 30.616 1.716 RESID 12 (V): N 126.150 126.150 125.680 0.470 RESID 12 (V): C 175.777 175.777 174.759 1.018 RESID 12 (V): CA 60.552 60.552 62.160 -1.608 RESID 12 (V): CB 34.866 34.866 33.522 1.345 RESID 13 (H): N 125.956 125.956 125.216 0.740 RESID 13 (H): C 173.570 173.570 174.482 -0.912 RESID 13 (H): CA 50.444 50.444 55.296 -4.852 RESID 13 (H): CB 33.390 33.390 31.561 1.829 RESID 14 (H): N 118.068 118.068 122.499 -4.431 RESID 14 (H): C 173.557 173.557 174.509 -0.952 RESID 14 (H): CA 54.898 54.898 55.781 -0.883 RESID 14 (H): CB 31.969 31.969 30.970 0.999 RESID 15 (Q): N 108.832 108.832 122.474 -13.642 RESID 15 (Q): C 175.161 175.161 175.046 0.115 RESID 15 (Q): CA 54.735 54.735 55.414 -0.679 RESID 15 (Q): CB 33.033 33.033 30.383 2.650 RESID 16 (K): N 120.134 120.134 123.951 -3.817 RESID 16 (K): C 174.135 174.135 175.264 -1.129 RESID 16 (K): CA 55.161 55.161 56.073 -0.912 RESID 16 (K): CB 36.677 36.677 33.563 3.114 RESID 17 (L): N 128.053 128.053 125.988 2.065 RESID 17 (L): C 174.949 174.949 175.448 -0.499 RESID 17 (L): CA 54.624 54.624 54.117 0.507 RESID 17 (L): CB 44.696 44.696 42.998 1.698 RESID 18 (V): N 123.642 123.642 121.295 2.347 RESID 18 (V): C 172.776 172.776 175.265 -2.489 RESID 18 (V): CA 61.757 61.757 60.982 0.775 RESID 18 (V): CB 33.817 33.817 32.420 1.397 RESID 19 (F): N 129.487 129.487 126.551 2.936 RESID 19 (F): C 174.192 174.192 175.391 -1.199 RESID 19 (F): CA 55.575 55.575 56.048 -0.473 RESID 19 (F): CB 42.431 42.431 40.303 2.128 RESID 20 (F): N 117.543 117.543 117.909 -0.366 RESID 20 (F): C 170.932 170.932 174.701 -3.769 RESID 20 (F): CA 58.679 58.679 58.217 0.462 RESID 20 (F): CB 32.923 32.923 37.485 -4.562 RESID 21 (A): N 115.079 115.079 122.207 -7.128 RESID 21 (A): C 177.230 177.230 177.277 -0.047 RESID 21 (A): CA 48.992 48.992 52.284 -3.292 RESID 21 (A): CB 23.188 23.188 19.918 3.270 RESID 22 (D): N 118.083 118.083 121.426 -3.343 RESID 22 (D): CA 55.469 55.469 54.883 0.586 RESID 22 (D): CB 39.067 39.067 40.271 -1.204 RESID 23 (V): N 118.167 118.167 118.394 -0.227 RESID 23 (V): C 177.102 177.102 176.287 0.815 RESID 23 (V): CA 58.358 58.358 61.269 -2.911 RESID 23 (V): CB 36.811 36.811 34.244 2.567 RESID 24 (G): N 116.706 116.706 114.960 1.746 RESID 24 (G): C 175.652 175.652 174.427 1.225 RESID 24 (G): CA 48.862 48.862 45.709 3.153 RESID 25 (S): N 114.116 114.116 114.510 -0.394 RESID 25 (S): C 171.430 171.430 172.561 -1.131 RESID 25 (S): CA 57.801 57.801 57.925 -0.124 RESID 25 (S): CB 66.227 66.227 65.038 1.189 RESID 26 (N): N 124.399 124.399 121.573 2.826 RESID 26 (N): C 174.397 174.397 174.055 0.342 RESID 26 (N): CA 52.749 52.749 52.892 -0.143 RESID 26 (N): CB 40.826 40.826 39.047 1.779 RESID 27 (K): N 119.929 119.929 122.043 -2.114 RESID 27 (K): C 174.254 174.254 176.946 -2.692 RESID 27 (K): CA 54.790 54.790 55.516 -0.725 RESID 27 (K): CB 39.371 39.371 33.752 5.619 RESID 28 (G): N 110.364 110.364 109.013 1.351 RESID 28 (G): C 170.924 170.924 173.197 -2.273 RESID 28 (G): CA 44.986 44.986 45.064 -0.078 RESID 29 (A): N 131.126 131.126 125.208 5.918 RESID 29 (A): C 174.741 174.741 176.565 -1.824 RESID 29 (A): CA 50.157 50.157 51.969 -1.812 RESID 29 (A): CB 20.182 20.182 19.285 0.897 RESID 30 (I): N 124.057 124.057 123.153 0.904 RESID 30 (I): C 174.412 174.412 175.248 -0.836 RESID 30 (I): CA 57.752 57.752 61.244 -3.492 RESID 30 (I): CB 38.797 38.797 40.323 -1.526 RESID 31 (I): N 125.346 125.346 125.488 -0.142 RESID 31 (I): C 175.726 175.726 176.195 -0.469 RESID 31 (I): CA 58.438 58.438 60.697 -2.259 RESID 31 (I): CB 41.749 41.749 41.191 0.558 RESID 32 (G): N 114.247 114.247 115.204 -0.957 RESID 32 (G): C 171.545 171.545 174.282 -2.737 RESID 32 (G): CA 48.711 48.711 46.003 2.708 RESID 33 (L): N 125.458 125.458 116.514 8.944 RESID 33 (L): C 173.806 173.806 175.045 -1.239 RESID 33 (L): CA 54.124 54.124 53.900 0.224 RESID 33 (L): CB 45.854 45.854 42.925 2.929 RESID 34 (M): N 126.372 126.372 121.271 5.101 RESID 34 (M): C 173.609 173.609 175.192 -1.583 RESID 34 (M): CA 53.644 53.644 55.205 -1.561 RESID 34 (M): CB 37.230 37.230 34.373 2.857 RESID 35 (V): N 125.387 125.387 123.356 2.031 RESID 35 (V): C 176.204 176.204 176.666 -0.462 RESID 35 (V): CA 58.717 58.717 62.302 -3.585 RESID 35 (V): CB 36.067 36.067 32.502 3.565 RESID 36 (G): N 117.182 117.182 114.223 2.959 RESID 36 (G): C 173.838 173.838 174.746 -0.908 RESID 36 (G): CA 48.353 48.353 44.944 3.409 RESID 37 (G): N 105.656 105.656 106.105 -0.449 RESID 37 (G): C 169.824 169.824 172.620 -2.796 RESID 37 (G): CA 44.974 44.974 44.479 0.495 RESID 38 (V): N 118.585 118.585 118.964 -0.379 RESID 38 (V): C 172.917 172.917 174.732 -1.815 RESID 38 (V): CA 60.545 60.545 62.072 -1.527 RESID 38 (V): CB 36.733 36.733 33.583 3.150 N HA C CA CB H RESID 3 (E): 1.123 ----- 0.309 3.865 -0.471 ----- RESID 4 (F): -2.760 ----- 1.300 0.120 1.349 ----- RESID 5 (R): 4.663 ----- -2.031 -1.025 2.324 ----- RESID 6 (H): 2.040 ----- -2.674 -4.958 1.562 ----- RESID 7 (D): 3.107 ----- -0.948 -1.443 0.662 ----- RESID 8 (S): -0.952 ----- 0.189 -1.762 0.967 ----- RESID 9 (G): 4.561 ----- 0.111 1.582 ----- ----- RESID 10 (Y): 11.047 ----- -0.789 2.641 2.848 ----- RESID 11 (E): 8.038 ----- ----- -1.184 1.716 ----- RESID 12 (V): 0.470 ----- 1.018 -1.608 1.345 ----- RESID 13 (H): 0.740 ----- -0.912 -4.852 1.829 ----- RESID 14 (H): -4.431 ----- -0.952 -0.883 0.999 ----- RESID 15 (Q): -13.642 ----- 0.115 -0.679 2.650 ----- RESID 16 (K): -3.817 ----- -1.129 -0.912 3.114 ----- RESID 17 (L): 2.065 ----- -0.499 0.507 1.698 ----- RESID 18 (V): 2.347 ----- -2.489 0.775 1.397 ----- RESID 19 (F): 2.936 ----- -1.199 -0.473 2.128 ----- RESID 20 (F): -0.366 ----- -3.769 0.462 -4.562 ----- RESID 21 (A): -7.128 ----- -0.047 -3.292 3.270 ----- RESID 22 (D): -3.343 ----- ----- 0.586 -1.204 ----- RESID 23 (V): -0.227 ----- 0.815 -2.911 2.567 ----- RESID 24 (G): 1.746 ----- 1.225 3.153 ----- ----- RESID 25 (S): -0.394 ----- -1.131 -0.124 1.189 ----- RESID 26 (N): 2.826 ----- 0.342 -0.143 1.779 ----- RESID 27 (K): -2.114 ----- -2.692 -0.725 5.619 ----- RESID 28 (G): 1.351 ----- -2.273 -0.078 ----- ----- RESID 29 (A): 5.918 ----- -1.824 -1.812 0.897 ----- RESID 30 (I): 0.904 ----- -0.836 -3.492 -1.526 ----- RESID 31 (I): -0.142 ----- -0.469 -2.259 0.558 ----- RESID 32 (G): -0.957 ----- -2.737 2.708 ----- ----- RESID 33 (L): 8.944 ----- -1.239 0.224 2.929 ----- RESID 34 (M): 5.101 ----- -1.583 -1.561 2.857 ----- RESID 35 (V): 2.031 ----- -0.462 -3.585 3.565 ----- RESID 36 (G): 2.959 ----- -0.908 3.409 ----- ----- RESID 37 (G): -0.449 ----- -2.796 0.495 ----- ----- RESID 38 (V): -0.379 ----- -1.815 -1.527 3.150 ----- DATA CS_STAT_INFO N RMS: 4.613 ppm Count: 37 Average Difference: -0.706 +/- 4.621 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.556 ppm Count: 35 Average Difference: 0.939 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 2.167 ppm Count: 37 Average Difference: 0.558 +/- 2.123 ppm DATA CS_STAT_INFO CB RMS: 2.449 ppm Count: 31 Average Difference: -1.407 +/- 2.038 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 123.824 -5.810 RESID 2 (A): C 177.737 177.737 178.190 -0.453 RESID 2 (A): CA 51.880 51.880 52.842 -0.962 RESID 2 (A): CB 15.692 15.692 18.431 -2.739 RESID 3 (E): N 121.987 121.987 121.313 0.674 RESID 3 (E): C 176.622 176.622 176.675 -0.053 RESID 3 (E): CA 62.504 62.504 57.768 4.736 RESID 3 (E): CB 29.623 29.623 30.284 -0.661 RESID 4 (F): N 114.820 114.820 118.877 -4.057 RESID 4 (F): C 175.867 175.867 174.424 1.443 RESID 4 (F): CA 57.984 57.984 58.119 -0.135 RESID 4 (F): CB 41.700 41.700 40.490 1.210 RESID 5 (R): N 132.201 132.201 126.635 5.566 RESID 5 (R): C 173.318 173.318 175.597 -2.279 RESID 5 (R): CA 54.636 54.636 55.615 -0.979 RESID 5 (R): CB 33.723 33.723 30.861 2.861 RESID 6 (H): N 126.106 126.106 123.762 2.344 RESID 6 (H): C 171.847 171.847 174.566 -2.719 RESID 6 (H): CA 51.169 51.169 55.999 -4.830 RESID 6 (H): CB 32.337 32.337 30.593 1.744 RESID 7 (D): N 129.834 129.834 126.752 3.082 RESID 7 (D): C 173.950 173.950 175.360 -1.410 RESID 7 (D): CA 52.423 52.423 54.291 -1.868 RESID 7 (D): CB 42.024 42.024 41.473 0.551 RESID 8 (S): N 116.727 116.727 117.212 -0.485 RESID 8 (S): C 175.357 175.357 175.177 0.180 RESID 8 (S): CA 55.033 55.033 58.231 -3.198 RESID 8 (S): CB 66.184 66.184 64.505 1.679 RESID 9 (G): N 112.188 112.188 109.606 2.582 RESID 9 (G): C 173.834 173.834 172.958 0.876 RESID 9 (G): CA 47.196 47.196 45.621 1.575 RESID 10 (Y): N 126.552 126.552 119.808 6.744 RESID 10 (Y): C 172.647 172.647 173.827 -1.180 RESID 10 (Y): CA 58.031 58.031 57.180 0.851 RESID 10 (Y): CB 42.069 42.069 40.954 1.115 RESID 11 (E): N 130.897 130.897 127.918 2.979 RESID 11 (E): CA 54.828 54.828 55.847 -1.019 RESID 11 (E): CB 32.332 32.332 30.451 1.881 RESID 12 (V): N 126.150 126.150 126.183 -0.033 RESID 12 (V): C 175.777 175.777 175.106 0.671 RESID 12 (V): CA 60.552 60.552 61.999 -1.447 RESID 12 (V): CB 34.866 34.866 33.193 1.673 RESID 13 (H): N 125.956 125.956 125.849 0.107 RESID 13 (H): C 173.570 173.570 174.468 -0.898 RESID 13 (H): CA 50.444 50.444 55.167 -4.723 RESID 13 (H): CB 33.390 33.390 30.806 2.584 RESID 14 (H): N 118.068 118.068 123.365 -5.297 RESID 14 (H): C 173.557 173.557 174.380 -0.823 RESID 14 (H): CA 54.898 54.898 56.014 -1.116 RESID 14 (H): CB 31.969 31.969 30.812 1.157 RESID 15 (Q): N 108.832 108.832 123.387 -14.555 RESID 15 (Q): C 175.161 175.161 175.212 -0.051 RESID 15 (Q): CA 54.735 54.735 55.424 -0.689 RESID 15 (Q): CB 33.033 33.033 30.521 2.512 RESID 16 (K): N 120.134 120.134 124.482 -4.348 RESID 16 (K): C 174.135 174.135 175.290 -1.155 RESID 16 (K): CA 55.161 55.161 56.068 -0.907 RESID 16 (K): CB 36.677 36.677 33.061 3.616 RESID 17 (L): N 128.053 128.053 126.805 1.248 RESID 17 (L): C 174.949 174.949 175.863 -0.914 RESID 17 (L): CA 54.624 54.624 54.169 0.455 RESID 17 (L): CB 44.696 44.696 42.412 2.284 RESID 18 (V): N 123.642 123.642 120.998 2.644 RESID 18 (V): C 172.776 172.776 175.357 -2.581 RESID 18 (V): CA 61.757 61.757 61.346 0.411 RESID 18 (V): CB 33.817 33.817 32.718 1.099 RESID 19 (F): N 129.487 129.487 127.265 2.222 RESID 19 (F): C 174.192 174.192 175.203 -1.011 RESID 19 (F): CA 55.575 55.575 55.742 -0.168 RESID 19 (F): CB 42.431 42.431 38.295 4.136 RESID 20 (F): N 117.543 117.543 121.673 -4.130 RESID 20 (F): C 170.932 170.932 174.535 -3.603 RESID 20 (F): CA 58.679 58.679 57.760 0.919 RESID 20 (F): CB 32.923 32.923 37.680 -4.757 RESID 21 (A): N 115.079 115.079 124.813 -9.734 RESID 21 (A): C 177.230 177.230 176.795 0.435 RESID 21 (A): CA 48.992 48.992 51.866 -2.874 RESID 21 (A): CB 23.188 23.188 20.190 2.998 RESID 22 (D): N 118.083 118.083 121.729 -3.646 RESID 22 (D): CA 55.469 55.469 54.874 0.595 RESID 22 (D): CB 39.067 39.067 40.650 -1.583 RESID 23 (V): N 118.167 118.167 120.560 -2.393 RESID 23 (V): C 177.102 177.102 176.532 0.570 RESID 23 (V): CA 58.358 58.358 61.098 -2.740 RESID 23 (V): CB 36.811 36.811 34.096 2.715 RESID 24 (G): N 116.706 116.706 115.476 1.230 RESID 24 (G): C 175.652 175.652 174.434 1.218 RESID 24 (G): CA 48.862 48.862 45.749 3.113 RESID 25 (S): N 114.116 114.116 114.540 -0.424 RESID 25 (S): C 171.430 171.430 173.049 -1.619 RESID 25 (S): CA 57.801 57.801 58.224 -0.423 RESID 25 (S): CB 66.227 66.227 64.963 1.264 RESID 26 (N): N 124.399 124.399 122.577 1.822 RESID 26 (N): C 174.397 174.397 174.751 -0.354 RESID 26 (N): CA 52.749 52.749 53.441 -0.692 RESID 26 (N): CB 40.826 40.826 39.190 1.636 RESID 27 (K): N 119.929 119.929 125.263 -5.334 RESID 27 (K): C 174.254 174.254 176.739 -2.485 RESID 27 (K): CA 54.790 54.790 55.172 -0.382 RESID 27 (K): CB 39.371 39.371 33.534 5.837 RESID 28 (G): N 110.364 110.364 108.696 1.668 RESID 28 (G): C 170.924 170.924 173.645 -2.721 RESID 28 (G): CA 44.986 44.986 44.777 0.209 RESID 29 (A): N 131.126 131.126 125.969 5.157 RESID 29 (A): C 174.741 174.741 177.030 -2.289 RESID 29 (A): CA 50.157 50.157 51.871 -1.714 RESID 29 (A): CB 20.182 20.182 19.229 0.953 RESID 30 (I): N 124.057 124.057 124.632 -0.575 RESID 30 (I): C 174.412 174.412 174.991 -0.579 RESID 30 (I): CA 57.752 57.752 60.178 -2.426 RESID 30 (I): CB 38.797 38.797 36.531 2.266 RESID 31 (I): N 125.346 125.346 127.597 -2.251 RESID 31 (I): C 175.726 175.726 175.792 -0.066 RESID 31 (I): CA 58.438 58.438 60.363 -1.925 RESID 31 (I): CB 41.749 41.749 40.223 1.526 RESID 32 (G): N 114.247 114.247 114.902 -0.655 RESID 32 (G): C 171.545 171.545 173.995 -2.450 RESID 32 (G): CA 48.711 48.711 45.917 2.794 RESID 33 (L): N 125.458 125.458 115.729 9.729 RESID 33 (L): C 173.806 173.806 175.096 -1.290 RESID 33 (L): CA 54.124 54.124 53.846 0.278 RESID 33 (L): CB 45.854 45.854 43.043 2.811 RESID 34 (M): N 126.372 126.372 121.430 4.942 RESID 34 (M): C 173.609 173.609 174.989 -1.380 RESID 34 (M): CA 53.644 53.644 54.993 -1.349 RESID 34 (M): CB 37.230 37.230 33.966 3.264 RESID 35 (V): N 125.387 125.387 123.577 1.810 RESID 35 (V): C 176.204 176.204 176.461 -0.257 RESID 35 (V): CA 58.717 58.717 61.885 -3.168 RESID 35 (V): CB 36.067 36.067 32.369 3.698 RESID 36 (G): N 117.182 117.182 113.878 3.304 RESID 36 (G): C 173.838 173.838 174.768 -0.930 RESID 36 (G): CA 48.353 48.353 45.100 3.252 RESID 37 (G): N 105.656 105.656 106.316 -0.660 RESID 37 (G): C 169.824 169.824 172.981 -3.157 RESID 37 (G): CA 44.974 44.974 44.307 0.667 RESID 38 (V): N 118.585 118.585 119.341 -0.756 RESID 38 (V): C 172.917 172.917 174.526 -1.609 RESID 38 (V): CA 60.545 60.545 61.173 -0.628 RESID 38 (V): CB 36.733 36.733 33.286 3.447 N HA C CA CB H RESID 3 (E): 0.674 ----- -0.053 4.736 -0.661 ----- RESID 4 (F): -4.057 ----- 1.443 -0.135 1.210 ----- RESID 5 (R): 5.566 ----- -2.279 -0.979 2.861 ----- RESID 6 (H): 2.344 ----- -2.719 -4.830 1.744 ----- RESID 7 (D): 3.082 ----- -1.410 -1.868 0.551 ----- RESID 8 (S): -0.485 ----- 0.180 -3.198 1.679 ----- RESID 9 (G): 2.582 ----- 0.876 1.575 ----- ----- RESID 10 (Y): 6.744 ----- -1.180 0.851 1.115 ----- RESID 11 (E): 2.979 ----- ----- -1.019 1.881 ----- RESID 12 (V): -0.033 ----- 0.671 -1.447 1.673 ----- RESID 13 (H): 0.107 ----- -0.898 -4.723 2.584 ----- RESID 14 (H): -5.297 ----- -0.823 -1.116 1.157 ----- RESID 15 (Q): -14.555 ----- -0.051 -0.689 2.512 ----- RESID 16 (K): -4.348 ----- -1.155 -0.907 3.616 ----- RESID 17 (L): 1.248 ----- -0.914 0.455 2.284 ----- RESID 18 (V): 2.644 ----- -2.581 0.411 1.099 ----- RESID 19 (F): 2.222 ----- -1.011 -0.168 4.136 ----- RESID 20 (F): -4.130 ----- -3.603 0.919 -4.757 ----- RESID 21 (A): -9.734 ----- 0.435 -2.874 2.998 ----- RESID 22 (D): -3.646 ----- ----- 0.595 -1.583 ----- RESID 23 (V): -2.393 ----- 0.570 -2.740 2.715 ----- RESID 24 (G): 1.230 ----- 1.218 3.113 ----- ----- RESID 25 (S): -0.424 ----- -1.619 -0.423 1.264 ----- RESID 26 (N): 1.822 ----- -0.354 -0.692 1.636 ----- RESID 27 (K): -5.334 ----- -2.485 -0.382 5.837 ----- RESID 28 (G): 1.668 ----- -2.721 0.209 ----- ----- RESID 29 (A): 5.157 ----- -2.289 -1.714 0.953 ----- RESID 30 (I): -0.575 ----- -0.579 -2.426 2.266 ----- RESID 31 (I): -2.251 ----- -0.066 -1.925 1.526 ----- RESID 32 (G): -0.655 ----- -2.450 2.794 ----- ----- RESID 33 (L): 9.729 ----- -1.290 0.278 2.811 ----- RESID 34 (M): 4.942 ----- -1.380 -1.349 3.264 ----- RESID 35 (V): 1.810 ----- -0.257 -3.168 3.698 ----- RESID 36 (G): 3.304 ----- -0.930 3.252 ----- ----- RESID 37 (G): -0.660 ----- -3.157 0.667 ----- ----- RESID 38 (V): -0.756 ----- -1.609 -0.628 3.447 ----- DATA CS_STAT_INFO N RMS: 4.544 ppm Count: 37 Average Difference: 0.143 +/- 4.604 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.611 ppm Count: 35 Average Difference: 0.998 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 2.106 ppm Count: 37 Average Difference: 0.554 +/- 2.060 ppm DATA CS_STAT_INFO CB RMS: 2.631 ppm Count: 31 Average Difference: -1.703 +/- 2.039 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 123.240 -5.226 RESID 2 (A): C 177.737 177.737 178.553 -0.816 RESID 2 (A): CA 51.880 51.880 52.526 -0.646 RESID 2 (A): CB 15.692 15.692 19.071 -3.379 RESID 3 (E): N 121.987 121.987 122.677 -0.690 RESID 3 (E): C 176.622 176.622 176.187 0.435 RESID 3 (E): CA 62.504 62.504 58.110 4.394 RESID 3 (E): CB 29.623 29.623 30.137 -0.515 RESID 4 (F): N 114.820 114.820 118.032 -3.212 RESID 4 (F): C 175.867 175.867 174.913 0.954 RESID 4 (F): CA 57.984 57.984 57.807 0.177 RESID 4 (F): CB 41.700 41.700 40.543 1.157 RESID 5 (R): N 132.201 132.201 126.354 5.847 RESID 5 (R): C 173.318 173.318 175.151 -1.833 RESID 5 (R): CA 54.636 54.636 55.713 -1.077 RESID 5 (R): CB 33.723 33.723 31.435 2.288 RESID 6 (H): N 126.106 126.106 122.141 3.965 RESID 6 (H): C 171.847 171.847 174.546 -2.699 RESID 6 (H): CA 51.169 51.169 56.045 -4.876 RESID 6 (H): CB 32.337 32.337 31.028 1.309 RESID 7 (D): N 129.834 129.834 125.734 4.100 RESID 7 (D): C 173.950 173.950 174.746 -0.796 RESID 7 (D): CA 52.423 52.423 54.388 -1.965 RESID 7 (D): CB 42.024 42.024 41.291 0.733 RESID 8 (S): N 116.727 116.727 118.763 -2.036 RESID 8 (S): C 175.357 175.357 175.158 0.199 RESID 8 (S): CA 55.033 55.033 57.679 -2.646 RESID 8 (S): CB 66.184 66.184 65.946 0.238 RESID 9 (G): N 112.188 112.188 111.975 0.213 RESID 9 (G): C 173.834 173.834 174.430 -0.596 RESID 9 (G): CA 47.196 47.196 46.338 0.858 RESID 10 (Y): N 126.552 126.552 119.660 6.892 RESID 10 (Y): C 172.647 172.647 174.219 -1.572 RESID 10 (Y): CA 58.031 58.031 57.008 1.022 RESID 10 (Y): CB 42.069 42.069 39.972 2.097 RESID 11 (E): N 130.897 130.897 127.310 3.587 RESID 11 (E): CA 54.828 54.828 56.074 -1.246 RESID 11 (E): CB 32.332 32.332 30.319 2.013 RESID 12 (V): N 126.150 126.150 125.187 0.963 RESID 12 (V): C 175.777 175.777 175.170 0.607 RESID 12 (V): CA 60.552 60.552 62.303 -1.751 RESID 12 (V): CB 34.866 34.866 33.718 1.148 RESID 13 (H): N 125.956 125.956 125.880 0.076 RESID 13 (H): C 173.570 173.570 174.453 -0.883 RESID 13 (H): CA 50.444 50.444 55.619 -5.175 RESID 13 (H): CB 33.390 33.390 30.776 2.614 RESID 14 (H): N 118.068 118.068 123.303 -5.235 RESID 14 (H): C 173.557 173.557 174.642 -1.085 RESID 14 (H): CA 54.898 54.898 55.523 -0.625 RESID 14 (H): CB 31.969 31.969 30.870 1.099 RESID 15 (Q): N 108.832 108.832 122.665 -13.833 RESID 15 (Q): C 175.161 175.161 175.057 0.104 RESID 15 (Q): CA 54.735 54.735 55.218 -0.483 RESID 15 (Q): CB 33.033 33.033 30.361 2.672 RESID 16 (K): N 120.134 120.134 124.206 -4.072 RESID 16 (K): C 174.135 174.135 175.193 -1.058 RESID 16 (K): CA 55.161 55.161 56.196 -1.035 RESID 16 (K): CB 36.677 36.677 33.449 3.228 RESID 17 (L): N 128.053 128.053 126.107 1.946 RESID 17 (L): C 174.949 174.949 175.812 -0.863 RESID 17 (L): CA 54.624 54.624 53.819 0.805 RESID 17 (L): CB 44.696 44.696 41.968 2.728 RESID 18 (V): N 123.642 123.642 124.882 -1.240 RESID 18 (V): C 172.776 172.776 175.471 -2.695 RESID 18 (V): CA 61.757 61.757 61.800 -0.043 RESID 18 (V): CB 33.817 33.817 31.768 2.049 RESID 19 (F): N 129.487 129.487 127.933 1.554 RESID 19 (F): C 174.192 174.192 175.262 -1.070 RESID 19 (F): CA 55.575 55.575 55.620 -0.045 RESID 19 (F): CB 42.431 42.431 38.257 4.174 RESID 20 (F): N 117.543 117.543 122.491 -4.948 RESID 20 (F): C 170.932 170.932 174.395 -3.463 RESID 20 (F): CA 58.679 58.679 57.964 0.715 RESID 20 (F): CB 32.923 32.923 37.998 -5.075 RESID 21 (A): N 115.079 115.079 125.859 -10.780 RESID 21 (A): C 177.230 177.230 176.481 0.749 RESID 21 (A): CA 48.992 48.992 51.610 -2.618 RESID 21 (A): CB 23.188 23.188 21.347 1.841 RESID 22 (D): N 118.083 118.083 120.655 -2.572 RESID 22 (D): CA 55.469 55.469 54.900 0.569 RESID 22 (D): CB 39.067 39.067 40.321 -1.254 RESID 23 (V): N 118.167 118.167 120.553 -2.386 RESID 23 (V): C 177.102 177.102 176.436 0.666 RESID 23 (V): CA 58.358 58.358 60.988 -2.630 RESID 23 (V): CB 36.811 36.811 33.877 2.934 RESID 24 (G): N 116.706 116.706 116.068 0.638 RESID 24 (G): C 175.652 175.652 174.624 1.028 RESID 24 (G): CA 48.862 48.862 45.836 3.026 RESID 25 (S): N 114.116 114.116 114.299 -0.183 RESID 25 (S): C 171.430 171.430 173.038 -1.608 RESID 25 (S): CA 57.801 57.801 58.175 -0.374 RESID 25 (S): CB 66.227 66.227 64.867 1.360 RESID 26 (N): N 124.399 124.399 122.600 1.799 RESID 26 (N): C 174.397 174.397 174.653 -0.256 RESID 26 (N): CA 52.749 52.749 53.250 -0.501 RESID 26 (N): CB 40.826 40.826 39.191 1.635 RESID 27 (K): N 119.929 119.929 124.699 -4.770 RESID 27 (K): C 174.254 174.254 176.823 -2.569 RESID 27 (K): CA 54.790 54.790 55.645 -0.855 RESID 27 (K): CB 39.371 39.371 34.240 5.131 RESID 28 (G): N 110.364 110.364 109.789 0.575 RESID 28 (G): C 170.924 170.924 173.911 -2.987 RESID 28 (G): CA 44.986 44.986 44.781 0.205 RESID 29 (A): N 131.126 131.126 125.767 5.359 RESID 29 (A): C 174.741 174.741 177.119 -2.378 RESID 29 (A): CA 50.157 50.157 51.697 -1.540 RESID 29 (A): CB 20.182 20.182 19.279 0.902 RESID 30 (I): N 124.057 124.057 123.968 0.089 RESID 30 (I): C 174.412 174.412 174.641 -0.229 RESID 30 (I): CA 57.752 57.752 60.054 -2.302 RESID 30 (I): CB 38.797 38.797 36.926 1.871 RESID 31 (I): N 125.346 125.346 127.053 -1.707 RESID 31 (I): C 175.726 175.726 175.689 0.037 RESID 31 (I): CA 58.438 58.438 60.330 -1.892 RESID 31 (I): CB 41.749 41.749 39.675 2.074 RESID 32 (G): N 114.247 114.247 114.797 -0.550 RESID 32 (G): C 171.545 171.545 173.904 -2.359 RESID 32 (G): CA 48.711 48.711 45.981 2.729 RESID 33 (L): N 125.458 125.458 115.663 9.795 RESID 33 (L): C 173.806 173.806 175.152 -1.346 RESID 33 (L): CA 54.124 54.124 53.795 0.329 RESID 33 (L): CB 45.854 45.854 42.980 2.874 RESID 34 (M): N 126.372 126.372 121.305 5.067 RESID 34 (M): C 173.609 173.609 175.046 -1.437 RESID 34 (M): CA 53.644 53.644 54.915 -1.271 RESID 34 (M): CB 37.230 37.230 33.862 3.368 RESID 35 (V): N 125.387 125.387 124.449 0.938 RESID 35 (V): C 176.204 176.204 176.701 -0.497 RESID 35 (V): CA 58.717 58.717 62.219 -3.502 RESID 35 (V): CB 36.067 36.067 32.534 3.533 RESID 36 (G): N 117.182 117.182 113.602 3.580 RESID 36 (G): C 173.838 173.838 173.946 -0.108 RESID 36 (G): CA 48.353 48.353 45.614 2.739 RESID 37 (G): N 105.656 105.656 105.813 -0.157 RESID 37 (G): C 169.824 169.824 172.938 -3.114 RESID 37 (G): CA 44.974 44.974 44.464 0.510 RESID 38 (V): N 118.585 118.585 117.488 1.097 RESID 38 (V): C 172.917 172.917 174.989 -2.072 RESID 38 (V): CA 60.545 60.545 59.007 1.538 RESID 38 (V): CB 36.733 36.733 33.863 2.870 N HA C CA CB H RESID 3 (E): -0.690 ----- 0.435 4.394 -0.515 ----- RESID 4 (F): -3.212 ----- 0.954 0.177 1.157 ----- RESID 5 (R): 5.847 ----- -1.833 -1.077 2.288 ----- RESID 6 (H): 3.965 ----- -2.699 -4.876 1.309 ----- RESID 7 (D): 4.100 ----- -0.796 -1.965 0.733 ----- RESID 8 (S): -2.036 ----- 0.199 -2.646 0.238 ----- RESID 9 (G): 0.213 ----- -0.596 0.858 ----- ----- RESID 10 (Y): 6.892 ----- -1.572 1.022 2.097 ----- RESID 11 (E): 3.587 ----- ----- -1.246 2.013 ----- RESID 12 (V): 0.963 ----- 0.607 -1.751 1.148 ----- RESID 13 (H): 0.076 ----- -0.883 -5.175 2.614 ----- RESID 14 (H): -5.235 ----- -1.085 -0.625 1.099 ----- RESID 15 (Q): -13.833 ----- 0.104 -0.483 2.672 ----- RESID 16 (K): -4.072 ----- -1.058 -1.035 3.228 ----- RESID 17 (L): 1.946 ----- -0.863 0.805 2.728 ----- RESID 18 (V): -1.240 ----- -2.695 -0.043 2.049 ----- RESID 19 (F): 1.554 ----- -1.070 -0.045 4.174 ----- RESID 20 (F): -4.948 ----- -3.463 0.715 -5.075 ----- RESID 21 (A): -10.780 ----- 0.749 -2.618 1.841 ----- RESID 22 (D): -2.572 ----- ----- 0.569 -1.254 ----- RESID 23 (V): -2.386 ----- 0.666 -2.630 2.934 ----- RESID 24 (G): 0.638 ----- 1.028 3.026 ----- ----- RESID 25 (S): -0.183 ----- -1.608 -0.374 1.360 ----- RESID 26 (N): 1.799 ----- -0.256 -0.501 1.635 ----- RESID 27 (K): -4.770 ----- -2.569 -0.855 5.131 ----- RESID 28 (G): 0.575 ----- -2.987 0.205 ----- ----- RESID 29 (A): 5.359 ----- -2.378 -1.540 0.902 ----- RESID 30 (I): 0.089 ----- -0.229 -2.302 1.871 ----- RESID 31 (I): -1.707 ----- 0.037 -1.892 2.074 ----- RESID 32 (G): -0.550 ----- -2.359 2.729 ----- ----- RESID 33 (L): 9.795 ----- -1.346 0.329 2.874 ----- RESID 34 (M): 5.067 ----- -1.437 -1.271 3.368 ----- RESID 35 (V): 0.938 ----- -0.497 -3.502 3.533 ----- RESID 36 (G): 3.580 ----- -0.108 2.739 ----- ----- RESID 37 (G): -0.157 ----- -3.114 0.510 ----- ----- RESID 38 (V): 1.097 ----- -2.072 1.538 2.870 ----- DATA CS_STAT_INFO N RMS: 4.537 ppm Count: 37 Average Difference: 0.149 +/- 4.597 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.605 ppm Count: 35 Average Difference: 1.017 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 2.072 ppm Count: 37 Average Difference: 0.527 +/- 2.031 ppm DATA CS_STAT_INFO CB RMS: 2.566 ppm Count: 31 Average Difference: -1.604 +/- 2.036 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 124.539 -6.525 RESID 2 (A): C 177.737 177.737 178.382 -0.645 RESID 2 (A): CA 51.880 51.880 52.021 -0.141 RESID 2 (A): CB 15.692 15.692 18.947 -3.255 RESID 3 (E): N 121.987 121.987 121.247 0.740 RESID 3 (E): C 176.622 176.622 176.502 0.120 RESID 3 (E): CA 62.504 62.504 58.238 4.266 RESID 3 (E): CB 29.623 29.623 30.158 -0.535 RESID 4 (F): N 114.820 114.820 117.679 -2.859 RESID 4 (F): C 175.867 175.867 174.585 1.282 RESID 4 (F): CA 57.984 57.984 57.954 0.030 RESID 4 (F): CB 41.700 41.700 40.628 1.072 RESID 5 (R): N 132.201 132.201 126.415 5.786 RESID 5 (R): C 173.318 173.318 175.087 -1.769 RESID 5 (R): CA 54.636 54.636 55.538 -0.902 RESID 5 (R): CB 33.723 33.723 31.265 2.458 RESID 6 (H): N 126.106 126.106 123.293 2.813 RESID 6 (H): C 171.847 171.847 174.581 -2.734 RESID 6 (H): CA 51.169 51.169 55.872 -4.703 RESID 6 (H): CB 32.337 32.337 30.573 1.764 RESID 7 (D): N 129.834 129.834 126.988 2.846 RESID 7 (D): C 173.950 173.950 175.117 -1.167 RESID 7 (D): CA 52.423 52.423 53.940 -1.516 RESID 7 (D): CB 42.024 42.024 41.186 0.838 RESID 8 (S): N 116.727 116.727 117.480 -0.753 RESID 8 (S): C 175.357 175.357 174.820 0.537 RESID 8 (S): CA 55.033 55.033 57.632 -2.599 RESID 8 (S): CB 66.184 66.184 65.169 1.015 RESID 9 (G): N 112.188 112.188 107.775 4.413 RESID 9 (G): C 173.834 173.834 173.607 0.227 RESID 9 (G): CA 47.196 47.196 45.502 1.694 RESID 10 (Y): N 126.552 126.552 120.094 6.458 RESID 10 (Y): C 172.647 172.647 174.211 -1.564 RESID 10 (Y): CA 58.031 58.031 57.609 0.422 RESID 10 (Y): CB 42.069 42.069 39.625 2.444 RESID 11 (E): N 130.897 130.897 125.788 5.109 RESID 11 (E): CA 54.828 54.828 56.163 -1.335 RESID 11 (E): CB 32.332 32.332 30.282 2.050 RESID 12 (V): N 126.150 126.150 124.681 1.469 RESID 12 (V): C 175.777 175.777 174.807 0.970 RESID 12 (V): CA 60.552 60.552 61.876 -1.324 RESID 12 (V): CB 34.866 34.866 33.367 1.499 RESID 13 (H): N 125.956 125.956 125.432 0.524 RESID 13 (H): C 173.570 173.570 174.808 -1.238 RESID 13 (H): CA 50.444 50.444 55.151 -4.707 RESID 13 (H): CB 33.390 33.390 31.087 2.303 RESID 14 (H): N 118.068 118.068 122.744 -4.676 RESID 14 (H): C 173.557 173.557 174.636 -1.079 RESID 14 (H): CA 54.898 54.898 55.646 -0.748 RESID 14 (H): CB 31.969 31.969 31.071 0.898 RESID 15 (Q): N 108.832 108.832 122.276 -13.444 RESID 15 (Q): C 175.161 175.161 175.052 0.109 RESID 15 (Q): CA 54.735 54.735 55.321 -0.586 RESID 15 (Q): CB 33.033 33.033 30.250 2.784 RESID 16 (K): N 120.134 120.134 124.729 -4.595 RESID 16 (K): C 174.135 174.135 175.095 -0.960 RESID 16 (K): CA 55.161 55.161 56.199 -1.038 RESID 16 (K): CB 36.677 36.677 33.315 3.362 RESID 17 (L): N 128.053 128.053 126.316 1.737 RESID 17 (L): C 174.949 174.949 175.427 -0.478 RESID 17 (L): CA 54.624 54.624 54.073 0.551 RESID 17 (L): CB 44.696 44.696 42.131 2.565 RESID 18 (V): N 123.642 123.642 123.998 -0.356 RESID 18 (V): C 172.776 172.776 175.635 -2.859 RESID 18 (V): CA 61.757 61.757 61.200 0.557 RESID 18 (V): CB 33.817 33.817 31.491 2.325 RESID 19 (F): N 129.487 129.487 127.355 2.132 RESID 19 (F): C 174.192 174.192 175.644 -1.452 RESID 19 (F): CA 55.575 55.575 56.053 -0.478 RESID 19 (F): CB 42.431 42.431 39.592 2.839 RESID 20 (F): N 117.543 117.543 118.269 -0.726 RESID 20 (F): C 170.932 170.932 174.672 -3.740 RESID 20 (F): CA 58.679 58.679 58.220 0.459 RESID 20 (F): CB 32.923 32.923 37.319 -4.396 RESID 21 (A): N 115.079 115.079 122.502 -7.423 RESID 21 (A): C 177.230 177.230 177.265 -0.035 RESID 21 (A): CA 48.992 48.992 52.269 -3.277 RESID 21 (A): CB 23.188 23.188 19.720 3.468 RESID 22 (D): N 118.083 118.083 121.009 -2.926 RESID 22 (D): CA 55.469 55.469 55.073 0.396 RESID 22 (D): CB 39.067 39.067 40.688 -1.621 RESID 23 (V): N 118.167 118.167 119.467 -1.300 RESID 23 (V): C 177.102 177.102 176.629 0.473 RESID 23 (V): CA 58.358 58.358 61.296 -2.938 RESID 23 (V): CB 36.811 36.811 34.794 2.017 RESID 24 (G): N 116.706 116.706 114.671 2.035 RESID 24 (G): C 175.652 175.652 174.618 1.034 RESID 24 (G): CA 48.862 48.862 46.164 2.698 RESID 25 (S): N 114.116 114.116 113.408 0.708 RESID 25 (S): C 171.430 171.430 173.034 -1.604 RESID 25 (S): CA 57.801 57.801 58.575 -0.775 RESID 25 (S): CB 66.227 66.227 64.698 1.529 RESID 26 (N): N 124.399 124.399 121.565 2.834 RESID 26 (N): C 174.397 174.397 174.634 -0.237 RESID 26 (N): CA 52.749 52.749 52.901 -0.152 RESID 26 (N): CB 40.826 40.826 38.776 2.050 RESID 27 (K): N 119.929 119.929 122.736 -2.807 RESID 27 (K): C 174.254 174.254 177.103 -2.849 RESID 27 (K): CA 54.790 54.790 55.333 -0.543 RESID 27 (K): CB 39.371 39.371 34.559 4.811 RESID 28 (G): N 110.364 110.364 109.606 0.758 RESID 28 (G): C 170.924 170.924 173.668 -2.744 RESID 28 (G): CA 44.986 44.986 45.085 -0.099 RESID 29 (A): N 131.126 131.126 125.335 5.791 RESID 29 (A): C 174.741 174.741 176.513 -1.772 RESID 29 (A): CA 50.157 50.157 51.923 -1.766 RESID 29 (A): CB 20.182 20.182 19.294 0.887 RESID 30 (I): N 124.057 124.057 123.273 0.784 RESID 30 (I): C 174.412 174.412 175.234 -0.822 RESID 30 (I): CA 57.752 57.752 61.272 -3.520 RESID 30 (I): CB 38.797 38.797 40.242 -1.445 RESID 31 (I): N 125.346 125.346 125.934 -0.588 RESID 31 (I): C 175.726 175.726 176.220 -0.494 RESID 31 (I): CA 58.438 58.438 60.721 -2.283 RESID 31 (I): CB 41.749 41.749 40.988 0.761 RESID 32 (G): N 114.247 114.247 115.547 -1.300 RESID 32 (G): C 171.545 171.545 174.282 -2.737 RESID 32 (G): CA 48.711 48.711 46.111 2.599 RESID 33 (L): N 125.458 125.458 116.462 8.996 RESID 33 (L): C 173.806 173.806 175.147 -1.341 RESID 33 (L): CA 54.124 54.124 53.763 0.361 RESID 33 (L): CB 45.854 45.854 42.971 2.883 RESID 34 (M): N 126.372 126.372 121.375 4.997 RESID 34 (M): C 173.609 173.609 175.229 -1.620 RESID 34 (M): CA 53.644 53.644 55.139 -1.495 RESID 34 (M): CB 37.230 37.230 34.182 3.048 RESID 35 (V): N 125.387 125.387 123.657 1.730 RESID 35 (V): C 176.204 176.204 176.437 -0.233 RESID 35 (V): CA 58.717 58.717 62.219 -3.502 RESID 35 (V): CB 36.067 36.067 32.413 3.654 RESID 36 (G): N 117.182 117.182 113.510 3.672 RESID 36 (G): C 173.838 173.838 174.819 -0.981 RESID 36 (G): CA 48.353 48.353 45.132 3.221 RESID 37 (G): N 105.656 105.656 107.247 -1.591 RESID 37 (G): C 169.824 169.824 173.724 -3.900 RESID 37 (G): CA 44.974 44.974 44.347 0.627 RESID 38 (V): N 118.585 118.585 118.303 0.282 RESID 38 (V): C 172.917 172.917 174.051 -1.134 RESID 38 (V): CA 60.545 60.545 61.757 -1.212 RESID 38 (V): CB 36.733 36.733 33.197 3.536 N HA C CA CB H RESID 3 (E): 0.740 ----- 0.120 4.266 -0.535 ----- RESID 4 (F): -2.859 ----- 1.282 0.030 1.072 ----- RESID 5 (R): 5.786 ----- -1.769 -0.902 2.458 ----- RESID 6 (H): 2.813 ----- -2.734 -4.703 1.764 ----- RESID 7 (D): 2.846 ----- -1.167 -1.516 0.838 ----- RESID 8 (S): -0.753 ----- 0.537 -2.599 1.015 ----- RESID 9 (G): 4.413 ----- 0.227 1.694 ----- ----- RESID 10 (Y): 6.458 ----- -1.564 0.422 2.444 ----- RESID 11 (E): 5.109 ----- ----- -1.335 2.050 ----- RESID 12 (V): 1.469 ----- 0.970 -1.324 1.499 ----- RESID 13 (H): 0.524 ----- -1.238 -4.707 2.303 ----- RESID 14 (H): -4.676 ----- -1.079 -0.748 0.898 ----- RESID 15 (Q): -13.444 ----- 0.109 -0.586 2.784 ----- RESID 16 (K): -4.595 ----- -0.960 -1.038 3.362 ----- RESID 17 (L): 1.737 ----- -0.478 0.551 2.565 ----- RESID 18 (V): -0.356 ----- -2.859 0.557 2.325 ----- RESID 19 (F): 2.132 ----- -1.452 -0.478 2.839 ----- RESID 20 (F): -0.726 ----- -3.740 0.459 -4.396 ----- RESID 21 (A): -7.423 ----- -0.035 -3.277 3.468 ----- RESID 22 (D): -2.926 ----- ----- 0.396 -1.621 ----- RESID 23 (V): -1.300 ----- 0.473 -2.938 2.017 ----- RESID 24 (G): 2.035 ----- 1.034 2.698 ----- ----- RESID 25 (S): 0.708 ----- -1.604 -0.775 1.529 ----- RESID 26 (N): 2.834 ----- -0.237 -0.152 2.050 ----- RESID 27 (K): -2.807 ----- -2.849 -0.543 4.811 ----- RESID 28 (G): 0.758 ----- -2.744 -0.099 ----- ----- RESID 29 (A): 5.791 ----- -1.772 -1.766 0.887 ----- RESID 30 (I): 0.784 ----- -0.822 -3.520 -1.445 ----- RESID 31 (I): -0.588 ----- -0.494 -2.283 0.761 ----- RESID 32 (G): -1.300 ----- -2.737 2.599 ----- ----- RESID 33 (L): 8.996 ----- -1.341 0.361 2.883 ----- RESID 34 (M): 4.997 ----- -1.620 -1.495 3.048 ----- RESID 35 (V): 1.730 ----- -0.233 -3.502 3.654 ----- RESID 36 (G): 3.672 ----- -0.981 3.221 ----- ----- RESID 37 (G): -1.591 ----- -3.900 0.627 ----- ----- RESID 38 (V): 0.282 ----- -1.134 -1.212 3.536 ----- DATA CS_STAT_INFO N RMS: 4.257 ppm Count: 37 Average Difference: -0.399 +/- 4.297 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.681 ppm Count: 35 Average Difference: 1.070 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 2.106 ppm Count: 37 Average Difference: 0.642 +/- 2.033 ppm DATA CS_STAT_INFO CB RMS: 2.509 ppm Count: 31 Average Difference: -1.536 +/- 2.017 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 127.132 -9.118 RESID 2 (A): C 177.737 177.737 178.007 -0.270 RESID 2 (A): CA 51.880 51.880 51.479 0.401 RESID 2 (A): CB 15.692 15.692 18.987 -3.295 RESID 3 (E): N 121.987 121.987 122.740 -0.753 RESID 3 (E): C 176.622 176.622 176.433 0.189 RESID 3 (E): CA 62.504 62.504 58.618 3.886 RESID 3 (E): CB 29.623 29.623 30.064 -0.441 RESID 4 (F): N 114.820 114.820 117.554 -2.734 RESID 4 (F): C 175.867 175.867 174.673 1.194 RESID 4 (F): CA 57.984 57.984 57.987 -0.003 RESID 4 (F): CB 41.700 41.700 40.668 1.032 RESID 5 (R): N 132.201 132.201 127.115 5.086 RESID 5 (R): C 173.318 173.318 175.318 -2.000 RESID 5 (R): CA 54.636 54.636 55.858 -1.222 RESID 5 (R): CB 33.723 33.723 31.507 2.216 RESID 6 (H): N 126.106 126.106 124.048 2.058 RESID 6 (H): C 171.847 171.847 174.652 -2.805 RESID 6 (H): CA 51.169 51.169 56.039 -4.870 RESID 6 (H): CB 32.337 32.337 30.676 1.661 RESID 7 (D): N 129.834 129.834 126.357 3.477 RESID 7 (D): C 173.950 173.950 175.008 -1.058 RESID 7 (D): CA 52.423 52.423 53.840 -1.417 RESID 7 (D): CB 42.024 42.024 41.079 0.945 RESID 8 (S): N 116.727 116.727 117.531 -0.804 RESID 8 (S): C 175.357 175.357 174.791 0.566 RESID 8 (S): CA 55.033 55.033 57.710 -2.677 RESID 8 (S): CB 66.184 66.184 64.376 1.808 RESID 9 (G): N 112.188 112.188 109.788 2.400 RESID 9 (G): C 173.834 173.834 172.858 0.976 RESID 9 (G): CA 47.196 47.196 45.497 1.699 RESID 10 (Y): N 126.552 126.552 119.862 6.690 RESID 10 (Y): C 172.647 172.647 173.835 -1.188 RESID 10 (Y): CA 58.031 58.031 57.439 0.592 RESID 10 (Y): CB 42.069 42.069 41.031 1.038 RESID 11 (E): N 130.897 130.897 127.750 3.147 RESID 11 (E): CA 54.828 54.828 55.927 -1.099 RESID 11 (E): CB 32.332 32.332 30.416 1.917 RESID 12 (V): N 126.150 126.150 125.816 0.334 RESID 12 (V): C 175.777 175.777 174.985 0.792 RESID 12 (V): CA 60.552 60.552 62.096 -1.544 RESID 12 (V): CB 34.866 34.866 33.338 1.528 RESID 13 (H): N 125.956 125.956 125.652 0.304 RESID 13 (H): C 173.570 173.570 174.525 -0.955 RESID 13 (H): CA 50.444 50.444 55.176 -4.732 RESID 13 (H): CB 33.390 33.390 30.928 2.462 RESID 14 (H): N 118.068 118.068 122.729 -4.661 RESID 14 (H): C 173.557 173.557 174.545 -0.988 RESID 14 (H): CA 54.898 54.898 55.638 -0.740 RESID 14 (H): CB 31.969 31.969 31.220 0.749 RESID 15 (Q): N 108.832 108.832 122.372 -13.540 RESID 15 (Q): C 175.161 175.161 175.054 0.107 RESID 15 (Q): CA 54.735 54.735 55.300 -0.565 RESID 15 (Q): CB 33.033 33.033 30.207 2.826 RESID 16 (K): N 120.134 120.134 124.787 -4.653 RESID 16 (K): C 174.135 174.135 175.083 -0.948 RESID 16 (K): CA 55.161 55.161 56.147 -0.986 RESID 16 (K): CB 36.677 36.677 33.270 3.408 RESID 17 (L): N 128.053 128.053 126.167 1.886 RESID 17 (L): C 174.949 174.949 175.365 -0.416 RESID 17 (L): CA 54.624 54.624 54.057 0.567 RESID 17 (L): CB 44.696 44.696 42.076 2.620 RESID 18 (V): N 123.642 123.642 123.939 -0.297 RESID 18 (V): C 172.776 172.776 175.124 -2.348 RESID 18 (V): CA 61.757 61.757 61.819 -0.062 RESID 18 (V): CB 33.817 33.817 32.134 1.683 RESID 19 (F): N 129.487 129.487 127.190 2.297 RESID 19 (F): C 174.192 174.192 175.677 -1.485 RESID 19 (F): CA 55.575 55.575 55.811 -0.236 RESID 19 (F): CB 42.431 42.431 38.968 3.462 RESID 20 (F): N 117.543 117.543 122.166 -4.623 RESID 20 (F): C 170.932 170.932 174.557 -3.625 RESID 20 (F): CA 58.679 58.679 57.809 0.870 RESID 20 (F): CB 32.923 32.923 38.125 -5.202 RESID 21 (A): N 115.079 115.079 125.867 -10.788 RESID 21 (A): C 177.230 177.230 176.714 0.516 RESID 21 (A): CA 48.992 48.992 51.937 -2.945 RESID 21 (A): CB 23.188 23.188 19.595 3.593 RESID 22 (D): N 118.083 118.083 122.990 -4.907 RESID 22 (D): CA 55.469 55.469 54.654 0.815 RESID 22 (D): CB 39.067 39.067 40.668 -1.601 RESID 23 (V): N 118.167 118.167 121.962 -3.795 RESID 23 (V): C 177.102 177.102 177.013 0.089 RESID 23 (V): CA 58.358 58.358 61.251 -2.893 RESID 23 (V): CB 36.811 36.811 32.782 4.029 RESID 24 (G): N 116.706 116.706 116.021 0.685 RESID 24 (G): C 175.652 175.652 174.411 1.241 RESID 24 (G): CA 48.862 48.862 46.132 2.731 RESID 25 (S): N 114.116 114.116 115.860 -1.744 RESID 25 (S): C 171.430 171.430 173.389 -1.959 RESID 25 (S): CA 57.801 57.801 57.849 -0.048 RESID 25 (S): CB 66.227 66.227 64.854 1.373 RESID 26 (N): N 124.399 124.399 122.931 1.468 RESID 26 (N): C 174.397 174.397 174.449 -0.052 RESID 26 (N): CA 52.749 52.749 53.212 -0.462 RESID 26 (N): CB 40.826 40.826 38.899 1.927 RESID 27 (K): N 119.929 119.929 124.603 -4.674 RESID 27 (K): C 174.254 174.254 176.743 -2.489 RESID 27 (K): CA 54.790 54.790 55.825 -1.036 RESID 27 (K): CB 39.371 39.371 34.059 5.312 RESID 28 (G): N 110.364 110.364 111.679 -1.315 RESID 28 (G): C 170.924 170.924 173.761 -2.837 RESID 28 (G): CA 44.986 44.986 44.718 0.268 RESID 29 (A): N 131.126 131.126 125.527 5.599 RESID 29 (A): C 174.741 174.741 177.067 -2.326 RESID 29 (A): CA 50.157 50.157 51.858 -1.701 RESID 29 (A): CB 20.182 20.182 19.259 0.923 RESID 30 (I): N 124.057 124.057 123.753 0.304 RESID 30 (I): C 174.412 174.412 174.435 -0.023 RESID 30 (I): CA 57.752 57.752 59.999 -2.247 RESID 30 (I): CB 38.797 38.797 37.092 1.705 RESID 31 (I): N 125.346 125.346 126.585 -1.239 RESID 31 (I): C 175.726 175.726 175.568 0.158 RESID 31 (I): CA 58.438 58.438 60.221 -1.784 RESID 31 (I): CB 41.749 41.749 40.404 1.345 RESID 32 (G): N 114.247 114.247 113.642 0.605 RESID 32 (G): C 171.545 171.545 173.463 -1.918 RESID 32 (G): CA 48.711 48.711 46.205 2.506 RESID 33 (L): N 125.458 125.458 115.689 9.769 RESID 33 (L): C 173.806 173.806 174.708 -0.902 RESID 33 (L): CA 54.124 54.124 54.585 -0.461 RESID 33 (L): CB 45.854 45.854 42.704 3.150 RESID 34 (M): N 126.372 126.372 121.886 4.486 RESID 34 (M): C 173.609 173.609 174.766 -1.157 RESID 34 (M): CA 53.644 53.644 54.803 -1.159 RESID 34 (M): CB 37.230 37.230 33.146 4.084 RESID 35 (V): N 125.387 125.387 124.852 0.535 RESID 35 (V): C 176.204 176.204 175.958 0.246 RESID 35 (V): CA 58.717 58.717 62.367 -3.650 RESID 35 (V): CB 36.067 36.067 33.494 2.573 RESID 36 (G): N 117.182 117.182 114.578 2.604 RESID 36 (G): C 173.838 173.838 174.534 -0.696 RESID 36 (G): CA 48.353 48.353 45.065 3.288 RESID 37 (G): N 105.656 105.656 106.612 -0.956 RESID 37 (G): C 169.824 169.824 172.917 -3.093 RESID 37 (G): CA 44.974 44.974 44.475 0.499 RESID 38 (V): N 118.585 118.585 118.350 0.235 RESID 38 (V): C 172.917 172.917 175.554 -2.637 RESID 38 (V): CA 60.545 60.545 60.653 -0.108 RESID 38 (V): CB 36.733 36.733 33.743 2.990 N HA C CA CB H RESID 3 (E): -0.753 ----- 0.189 3.886 -0.441 ----- RESID 4 (F): -2.734 ----- 1.194 -0.003 1.032 ----- RESID 5 (R): 5.086 ----- -2.000 -1.222 2.216 ----- RESID 6 (H): 2.058 ----- -2.805 -4.870 1.661 ----- RESID 7 (D): 3.477 ----- -1.058 -1.417 0.945 ----- RESID 8 (S): -0.804 ----- 0.566 -2.677 1.808 ----- RESID 9 (G): 2.400 ----- 0.976 1.699 ----- ----- RESID 10 (Y): 6.690 ----- -1.188 0.592 1.038 ----- RESID 11 (E): 3.147 ----- ----- -1.099 1.917 ----- RESID 12 (V): 0.334 ----- 0.792 -1.544 1.528 ----- RESID 13 (H): 0.304 ----- -0.955 -4.732 2.462 ----- RESID 14 (H): -4.661 ----- -0.988 -0.740 0.749 ----- RESID 15 (Q): -13.540 ----- 0.107 -0.565 2.826 ----- RESID 16 (K): -4.653 ----- -0.948 -0.986 3.408 ----- RESID 17 (L): 1.886 ----- -0.416 0.567 2.620 ----- RESID 18 (V): -0.297 ----- -2.348 -0.062 1.683 ----- RESID 19 (F): 2.297 ----- -1.485 -0.236 3.462 ----- RESID 20 (F): -4.623 ----- -3.625 0.870 -5.202 ----- RESID 21 (A): -10.788 ----- 0.516 -2.945 3.593 ----- RESID 22 (D): -4.907 ----- ----- 0.815 -1.601 ----- RESID 23 (V): -3.795 ----- 0.089 -2.893 4.029 ----- RESID 24 (G): 0.685 ----- 1.241 2.731 ----- ----- RESID 25 (S): -1.744 ----- -1.959 -0.048 1.373 ----- RESID 26 (N): 1.468 ----- -0.052 -0.462 1.927 ----- RESID 27 (K): -4.674 ----- -2.489 -1.036 5.312 ----- RESID 28 (G): -1.315 ----- -2.837 0.268 ----- ----- RESID 29 (A): 5.599 ----- -2.326 -1.701 0.923 ----- RESID 30 (I): 0.304 ----- -0.023 -2.247 1.705 ----- RESID 31 (I): -1.239 ----- 0.158 -1.784 1.345 ----- RESID 32 (G): 0.605 ----- -1.918 2.506 ----- ----- RESID 33 (L): 9.769 ----- -0.902 -0.461 3.150 ----- RESID 34 (M): 4.486 ----- -1.157 -1.159 4.084 ----- RESID 35 (V): 0.535 ----- 0.246 -3.650 2.573 ----- RESID 36 (G): 2.604 ----- -0.696 3.288 ----- ----- RESID 37 (G): -0.956 ----- -3.093 0.499 ----- ----- RESID 38 (V): 0.235 ----- -2.637 -0.108 2.990 ----- DATA CS_STAT_INFO N RMS: 4.629 ppm Count: 37 Average Difference: 0.450 +/- 4.670 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.603 ppm Count: 35 Average Difference: 0.917 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 2.025 ppm Count: 37 Average Difference: 0.555 +/- 1.974 ppm DATA CS_STAT_INFO CB RMS: 2.659 ppm Count: 31 Average Difference: -1.672 +/- 2.103 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.310 -8.296 RESID 2 (A): C 177.737 177.737 178.017 -0.280 RESID 2 (A): CA 51.880 51.880 51.563 0.317 RESID 2 (A): CB 15.692 15.692 19.216 -3.524 RESID 3 (E): N 121.987 121.987 121.613 0.374 RESID 3 (E): C 176.622 176.622 176.168 0.454 RESID 3 (E): CA 62.504 62.504 58.553 3.950 RESID 3 (E): CB 29.623 29.623 30.093 -0.470 RESID 4 (F): N 114.820 114.820 117.251 -2.431 RESID 4 (F): C 175.867 175.867 174.935 0.932 RESID 4 (F): CA 57.984 57.984 57.846 0.138 RESID 4 (F): CB 41.700 41.700 40.635 1.065 RESID 5 (R): N 132.201 132.201 125.798 6.403 RESID 5 (R): C 173.318 173.318 175.347 -2.029 RESID 5 (R): CA 54.636 54.636 55.995 -1.359 RESID 5 (R): CB 33.723 33.723 31.655 2.068 RESID 6 (H): N 126.106 126.106 123.415 2.691 RESID 6 (H): C 171.847 171.847 174.588 -2.741 RESID 6 (H): CA 51.169 51.169 55.930 -4.761 RESID 6 (H): CB 32.337 32.337 30.554 1.783 RESID 7 (D): N 129.834 129.834 126.368 3.466 RESID 7 (D): C 173.950 173.950 175.244 -1.294 RESID 7 (D): CA 52.423 52.423 53.996 -1.573 RESID 7 (D): CB 42.024 42.024 41.118 0.906 RESID 8 (S): N 116.727 116.727 117.584 -0.857 RESID 8 (S): C 175.357 175.357 174.718 0.639 RESID 8 (S): CA 55.033 55.033 57.742 -2.709 RESID 8 (S): CB 66.184 66.184 64.276 1.908 RESID 9 (G): N 112.188 112.188 109.456 2.732 RESID 9 (G): C 173.834 173.834 173.083 0.751 RESID 9 (G): CA 47.196 47.196 45.506 1.690 RESID 10 (Y): N 126.552 126.552 119.852 6.700 RESID 10 (Y): C 172.647 172.647 174.175 -1.528 RESID 10 (Y): CA 58.031 58.031 57.495 0.536 RESID 10 (Y): CB 42.069 42.069 41.435 0.634 RESID 11 (E): N 130.897 130.897 126.126 4.771 RESID 11 (E): CA 54.828 54.828 55.827 -0.999 RESID 11 (E): CB 32.332 32.332 30.480 1.851 RESID 12 (V): N 126.150 126.150 125.462 0.688 RESID 12 (V): C 175.777 175.777 174.963 0.814 RESID 12 (V): CA 60.552 60.552 62.250 -1.698 RESID 12 (V): CB 34.866 34.866 33.344 1.522 RESID 13 (H): N 125.956 125.956 125.490 0.466 RESID 13 (H): C 173.570 173.570 174.635 -1.065 RESID 13 (H): CA 50.444 50.444 55.247 -4.803 RESID 13 (H): CB 33.390 33.390 30.995 2.395 RESID 14 (H): N 118.068 118.068 123.178 -5.110 RESID 14 (H): C 173.557 173.557 174.418 -0.861 RESID 14 (H): CA 54.898 54.898 55.827 -0.929 RESID 14 (H): CB 31.969 31.969 30.790 1.179 RESID 15 (Q): N 108.832 108.832 122.918 -14.086 RESID 15 (Q): C 175.161 175.161 175.096 0.065 RESID 15 (Q): CA 54.735 54.735 55.332 -0.597 RESID 15 (Q): CB 33.033 33.033 30.247 2.786 RESID 16 (K): N 120.134 120.134 124.838 -4.704 RESID 16 (K): C 174.135 174.135 175.120 -0.985 RESID 16 (K): CA 55.161 55.161 56.178 -1.016 RESID 16 (K): CB 36.677 36.677 33.375 3.302 RESID 17 (L): N 128.053 128.053 126.082 1.971 RESID 17 (L): C 174.949 174.949 175.899 -0.950 RESID 17 (L): CA 54.624 54.624 53.970 0.654 RESID 17 (L): CB 44.696 44.696 42.152 2.544 RESID 18 (V): N 123.642 123.642 124.804 -1.162 RESID 18 (V): C 172.776 172.776 175.504 -2.728 RESID 18 (V): CA 61.757 61.757 61.919 -0.162 RESID 18 (V): CB 33.817 33.817 31.977 1.840 RESID 19 (F): N 129.487 129.487 128.126 1.361 RESID 19 (F): C 174.192 174.192 175.232 -1.040 RESID 19 (F): CA 55.575 55.575 55.600 -0.025 RESID 19 (F): CB 42.431 42.431 37.910 4.521 RESID 20 (F): N 117.543 117.543 122.541 -4.998 RESID 20 (F): C 170.932 170.932 174.419 -3.487 RESID 20 (F): CA 58.679 58.679 57.947 0.732 RESID 20 (F): CB 32.923 32.923 38.242 -5.319 RESID 21 (A): N 115.079 115.079 125.894 -10.815 RESID 21 (A): C 177.230 177.230 176.515 0.715 RESID 21 (A): CA 48.992 48.992 51.752 -2.760 RESID 21 (A): CB 23.188 23.188 20.770 2.417 RESID 22 (D): N 118.083 118.083 120.711 -2.628 RESID 22 (D): CA 55.469 55.469 54.839 0.630 RESID 22 (D): CB 39.067 39.067 40.594 -1.527 RESID 23 (V): N 118.167 118.167 120.951 -2.784 RESID 23 (V): C 177.102 177.102 176.791 0.311 RESID 23 (V): CA 58.358 58.358 60.976 -2.618 RESID 23 (V): CB 36.811 36.811 33.914 2.897 RESID 24 (G): N 116.706 116.706 115.507 1.199 RESID 24 (G): C 175.652 175.652 174.687 0.965 RESID 24 (G): CA 48.862 48.862 45.931 2.931 RESID 25 (S): N 114.116 114.116 113.850 0.266 RESID 25 (S): C 171.430 171.430 173.047 -1.617 RESID 25 (S): CA 57.801 57.801 58.080 -0.279 RESID 25 (S): CB 66.227 66.227 64.377 1.850 RESID 26 (N): N 124.399 124.399 122.154 2.245 RESID 26 (N): C 174.397 174.397 174.410 -0.013 RESID 26 (N): CA 52.749 52.749 53.041 -0.292 RESID 26 (N): CB 40.826 40.826 38.966 1.860 RESID 27 (K): N 119.929 119.929 124.261 -4.332 RESID 27 (K): C 174.254 174.254 176.960 -2.706 RESID 27 (K): CA 54.790 54.790 55.609 -0.819 RESID 27 (K): CB 39.371 39.371 34.411 4.960 RESID 28 (G): N 110.364 110.364 110.610 -0.246 RESID 28 (G): C 170.924 170.924 173.682 -2.758 RESID 28 (G): CA 44.986 44.986 45.252 -0.266 RESID 29 (A): N 131.126 131.126 126.267 4.859 RESID 29 (A): C 174.741 174.741 176.774 -2.033 RESID 29 (A): CA 50.157 50.157 51.361 -1.204 RESID 29 (A): CB 20.182 20.182 19.465 0.716 RESID 30 (I): N 124.057 124.057 121.654 2.403 RESID 30 (I): C 174.412 174.412 174.667 -0.255 RESID 30 (I): CA 57.752 57.752 60.479 -2.727 RESID 30 (I): CB 38.797 38.797 38.252 0.545 RESID 31 (I): N 125.346 125.346 125.576 -0.230 RESID 31 (I): C 175.726 175.726 175.783 -0.057 RESID 31 (I): CA 58.438 58.438 60.227 -1.789 RESID 31 (I): CB 41.749 41.749 40.367 1.381 RESID 32 (G): N 114.247 114.247 114.328 -0.081 RESID 32 (G): C 171.545 171.545 173.942 -2.397 RESID 32 (G): CA 48.711 48.711 46.017 2.694 RESID 33 (L): N 125.458 125.458 115.541 9.917 RESID 33 (L): C 173.806 173.806 175.066 -1.260 RESID 33 (L): CA 54.124 54.124 53.792 0.332 RESID 33 (L): CB 45.854 45.854 43.134 2.720 RESID 34 (M): N 126.372 126.372 120.933 5.439 RESID 34 (M): C 173.609 173.609 174.880 -1.271 RESID 34 (M): CA 53.644 53.644 55.191 -1.547 RESID 34 (M): CB 37.230 37.230 33.910 3.320 RESID 35 (V): N 125.387 125.387 123.975 1.412 RESID 35 (V): C 176.204 176.204 176.064 0.140 RESID 35 (V): CA 58.717 58.717 62.204 -3.487 RESID 35 (V): CB 36.067 36.067 32.498 3.569 RESID 36 (G): N 117.182 117.182 113.802 3.380 RESID 36 (G): C 173.838 173.838 174.663 -0.825 RESID 36 (G): CA 48.353 48.353 44.879 3.474 RESID 37 (G): N 105.656 105.656 107.226 -1.570 RESID 37 (G): C 169.824 169.824 173.152 -3.328 RESID 37 (G): CA 44.974 44.974 44.393 0.581 RESID 38 (V): N 118.585 118.585 118.394 0.191 RESID 38 (V): C 172.917 172.917 174.496 -1.579 RESID 38 (V): CA 60.545 60.545 61.515 -0.970 RESID 38 (V): CB 36.733 36.733 33.889 2.845 N HA C CA CB H RESID 3 (E): 0.374 ----- 0.454 3.950 -0.470 ----- RESID 4 (F): -2.431 ----- 0.932 0.138 1.065 ----- RESID 5 (R): 6.403 ----- -2.029 -1.359 2.068 ----- RESID 6 (H): 2.691 ----- -2.741 -4.761 1.783 ----- RESID 7 (D): 3.466 ----- -1.294 -1.573 0.906 ----- RESID 8 (S): -0.857 ----- 0.639 -2.709 1.908 ----- RESID 9 (G): 2.732 ----- 0.751 1.690 ----- ----- RESID 10 (Y): 6.700 ----- -1.528 0.536 0.634 ----- RESID 11 (E): 4.771 ----- ----- -0.999 1.851 ----- RESID 12 (V): 0.688 ----- 0.814 -1.698 1.522 ----- RESID 13 (H): 0.466 ----- -1.065 -4.803 2.395 ----- RESID 14 (H): -5.110 ----- -0.861 -0.929 1.179 ----- RESID 15 (Q): -14.086 ----- 0.065 -0.597 2.786 ----- RESID 16 (K): -4.704 ----- -0.985 -1.016 3.302 ----- RESID 17 (L): 1.971 ----- -0.950 0.654 2.544 ----- RESID 18 (V): -1.162 ----- -2.728 -0.162 1.840 ----- RESID 19 (F): 1.361 ----- -1.040 -0.025 4.521 ----- RESID 20 (F): -4.998 ----- -3.487 0.732 -5.319 ----- RESID 21 (A): -10.815 ----- 0.715 -2.760 2.417 ----- RESID 22 (D): -2.628 ----- ----- 0.630 -1.527 ----- RESID 23 (V): -2.784 ----- 0.311 -2.618 2.897 ----- RESID 24 (G): 1.199 ----- 0.965 2.931 ----- ----- RESID 25 (S): 0.266 ----- -1.617 -0.279 1.850 ----- RESID 26 (N): 2.245 ----- -0.013 -0.292 1.860 ----- RESID 27 (K): -4.332 ----- -2.706 -0.819 4.960 ----- RESID 28 (G): -0.246 ----- -2.758 -0.266 ----- ----- RESID 29 (A): 4.859 ----- -2.033 -1.204 0.716 ----- RESID 30 (I): 2.403 ----- -0.255 -2.727 0.545 ----- RESID 31 (I): -0.230 ----- -0.057 -1.789 1.381 ----- RESID 32 (G): -0.081 ----- -2.397 2.694 ----- ----- RESID 33 (L): 9.917 ----- -1.260 0.332 2.720 ----- RESID 34 (M): 5.439 ----- -1.271 -1.547 3.320 ----- RESID 35 (V): 1.412 ----- 0.140 -3.487 3.569 ----- RESID 36 (G): 3.380 ----- -0.825 3.474 ----- ----- RESID 37 (G): -1.570 ----- -3.328 0.581 ----- ----- RESID 38 (V): 0.191 ----- -1.579 -0.970 2.845 ----- DATA CS_STAT_INFO N RMS: 4.710 ppm Count: 37 Average Difference: 0.038 +/- 4.774 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.598 ppm Count: 35 Average Difference: 0.951 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 2.048 ppm Count: 37 Average Difference: 0.560 +/- 1.997 ppm DATA CS_STAT_INFO CB RMS: 2.579 ppm Count: 31 Average Difference: -1.566 +/- 2.083 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.867 -8.853 RESID 2 (A): C 177.737 177.737 177.948 -0.211 RESID 2 (A): CA 51.880 51.880 51.606 0.274 RESID 2 (A): CB 15.692 15.692 18.980 -3.288 RESID 3 (E): N 121.987 121.987 121.503 0.484 RESID 3 (E): C 176.622 176.622 176.291 0.331 RESID 3 (E): CA 62.504 62.504 58.760 3.744 RESID 3 (E): CB 29.623 29.623 30.193 -0.570 RESID 4 (F): N 114.820 114.820 117.269 -2.449 RESID 4 (F): C 175.867 175.867 174.919 0.948 RESID 4 (F): CA 57.984 57.984 58.005 -0.021 RESID 4 (F): CB 41.700 41.700 40.884 0.816 RESID 5 (R): N 132.201 132.201 126.112 6.089 RESID 5 (R): C 173.318 173.318 175.103 -1.785 RESID 5 (R): CA 54.636 54.636 55.743 -1.107 RESID 5 (R): CB 33.723 33.723 31.569 2.154 RESID 6 (H): N 126.106 126.106 122.551 3.555 RESID 6 (H): C 171.847 171.847 174.436 -2.589 RESID 6 (H): CA 51.169 51.169 56.373 -5.204 RESID 6 (H): CB 32.337 32.337 31.432 0.905 RESID 7 (D): N 129.834 129.834 124.952 4.882 RESID 7 (D): C 173.950 173.950 175.171 -1.221 RESID 7 (D): CA 52.423 52.423 54.478 -2.055 RESID 7 (D): CB 42.024 42.024 41.406 0.618 RESID 8 (S): N 116.727 116.727 116.738 -0.011 RESID 8 (S): C 175.357 175.357 175.238 0.119 RESID 8 (S): CA 55.033 55.033 57.831 -2.798 RESID 8 (S): CB 66.184 66.184 64.604 1.580 RESID 9 (G): N 112.188 112.188 108.355 3.833 RESID 9 (G): C 173.834 173.834 173.062 0.772 RESID 9 (G): CA 47.196 47.196 45.801 1.395 RESID 10 (Y): N 126.552 126.552 119.225 7.327 RESID 10 (Y): C 172.647 172.647 174.097 -1.450 RESID 10 (Y): CA 58.031 58.031 56.457 1.574 RESID 10 (Y): CB 42.069 42.069 40.291 1.778 RESID 11 (E): N 130.897 130.897 127.221 3.676 RESID 11 (E): CA 54.828 54.828 55.950 -1.121 RESID 11 (E): CB 32.332 32.332 30.461 1.871 RESID 12 (V): N 126.150 126.150 124.729 1.421 RESID 12 (V): C 175.777 175.777 174.905 0.872 RESID 12 (V): CA 60.552 60.552 61.943 -1.391 RESID 12 (V): CB 34.866 34.866 33.163 1.703 RESID 13 (H): N 125.956 125.956 124.993 0.963 RESID 13 (H): C 173.570 173.570 174.096 -0.526 RESID 13 (H): CA 50.444 50.444 55.825 -5.381 RESID 13 (H): CB 33.390 33.390 31.206 2.184 RESID 14 (H): N 118.068 118.068 121.949 -3.881 RESID 14 (H): C 173.557 173.557 174.613 -1.056 RESID 14 (H): CA 54.898 54.898 55.848 -0.950 RESID 14 (H): CB 31.969 31.969 31.446 0.523 RESID 15 (Q): N 108.832 108.832 122.659 -13.827 RESID 15 (Q): C 175.161 175.161 175.282 -0.121 RESID 15 (Q): CA 54.735 54.735 55.340 -0.605 RESID 15 (Q): CB 33.033 33.033 30.362 2.671 RESID 16 (K): N 120.134 120.134 124.463 -4.329 RESID 16 (K): C 174.135 174.135 175.275 -1.140 RESID 16 (K): CA 55.161 55.161 56.066 -0.906 RESID 16 (K): CB 36.677 36.677 33.151 3.526 RESID 17 (L): N 128.053 128.053 126.676 1.377 RESID 17 (L): C 174.949 174.949 175.514 -0.565 RESID 17 (L): CA 54.624 54.624 54.255 0.369 RESID 17 (L): CB 44.696 44.696 42.496 2.200 RESID 18 (V): N 123.642 123.642 124.023 -0.381 RESID 18 (V): C 172.776 172.776 175.624 -2.848 RESID 18 (V): CA 61.757 61.757 61.177 0.580 RESID 18 (V): CB 33.817 33.817 31.536 2.281 RESID 19 (F): N 129.487 129.487 127.330 2.157 RESID 19 (F): C 174.192 174.192 175.632 -1.440 RESID 19 (F): CA 55.575 55.575 56.059 -0.484 RESID 19 (F): CB 42.431 42.431 39.611 2.820 RESID 20 (F): N 117.543 117.543 119.069 -1.526 RESID 20 (F): C 170.932 170.932 174.679 -3.747 RESID 20 (F): CA 58.679 58.679 58.053 0.626 RESID 20 (F): CB 32.923 32.923 37.133 -4.210 RESID 21 (A): N 115.079 115.079 122.221 -7.142 RESID 21 (A): C 177.230 177.230 177.509 -0.279 RESID 21 (A): CA 48.992 48.992 52.330 -3.338 RESID 21 (A): CB 23.188 23.188 19.583 3.605 RESID 22 (D): N 118.083 118.083 122.170 -4.087 RESID 22 (D): CA 55.469 55.469 55.110 0.359 RESID 22 (D): CB 39.067 39.067 40.471 -1.404 RESID 23 (V): N 118.167 118.167 118.650 -0.483 RESID 23 (V): C 177.102 177.102 176.303 0.799 RESID 23 (V): CA 58.358 58.358 60.937 -2.579 RESID 23 (V): CB 36.811 36.811 33.992 2.819 RESID 24 (G): N 116.706 116.706 114.732 1.974 RESID 24 (G): C 175.652 175.652 174.586 1.066 RESID 24 (G): CA 48.862 48.862 45.643 3.219 RESID 25 (S): N 114.116 114.116 116.565 -2.449 RESID 25 (S): C 171.430 171.430 173.564 -2.134 RESID 25 (S): CA 57.801 57.801 58.064 -0.263 RESID 25 (S): CB 66.227 66.227 65.284 0.943 RESID 26 (N): N 124.399 124.399 122.007 2.392 RESID 26 (N): C 174.397 174.397 174.191 0.206 RESID 26 (N): CA 52.749 52.749 53.186 -0.437 RESID 26 (N): CB 40.826 40.826 39.129 1.697 RESID 27 (K): N 119.929 119.929 122.204 -2.275 RESID 27 (K): C 174.254 174.254 176.830 -2.576 RESID 27 (K): CA 54.790 54.790 55.654 -0.864 RESID 27 (K): CB 39.371 39.371 33.856 5.515 RESID 28 (G): N 110.364 110.364 108.795 1.569 RESID 28 (G): C 170.924 170.924 173.257 -2.333 RESID 28 (G): CA 44.986 44.986 45.353 -0.367 RESID 29 (A): N 131.126 131.126 125.628 5.498 RESID 29 (A): C 174.741 174.741 176.364 -1.623 RESID 29 (A): CA 50.157 50.157 51.710 -1.553 RESID 29 (A): CB 20.182 20.182 19.558 0.624 RESID 30 (I): N 124.057 124.057 123.537 0.520 RESID 30 (I): C 174.412 174.412 175.180 -0.768 RESID 30 (I): CA 57.752 57.752 61.389 -3.637 RESID 30 (I): CB 38.797 38.797 39.693 -0.896 RESID 31 (I): N 125.346 125.346 126.396 -1.050 RESID 31 (I): C 175.726 175.726 176.173 -0.447 RESID 31 (I): CA 58.438 58.438 60.727 -2.289 RESID 31 (I): CB 41.749 41.749 41.041 0.708 RESID 32 (G): N 114.247 114.247 115.258 -1.011 RESID 32 (G): C 171.545 171.545 174.270 -2.725 RESID 32 (G): CA 48.711 48.711 46.051 2.660 RESID 33 (L): N 125.458 125.458 116.466 8.992 RESID 33 (L): C 173.806 173.806 175.036 -1.230 RESID 33 (L): CA 54.124 54.124 53.873 0.251 RESID 33 (L): CB 45.854 45.854 43.029 2.825 RESID 34 (M): N 126.372 126.372 121.175 5.197 RESID 34 (M): C 173.609 173.609 175.082 -1.473 RESID 34 (M): CA 53.644 53.644 55.230 -1.586 RESID 34 (M): CB 37.230 37.230 34.392 2.838 RESID 35 (V): N 125.387 125.387 122.713 2.674 RESID 35 (V): C 176.204 176.204 176.540 -0.336 RESID 35 (V): CA 58.717 58.717 62.305 -3.588 RESID 35 (V): CB 36.067 36.067 32.660 3.407 RESID 36 (G): N 117.182 117.182 113.152 4.030 RESID 36 (G): C 173.838 173.838 174.261 -0.423 RESID 36 (G): CA 48.353 48.353 45.200 3.153 RESID 37 (G): N 105.656 105.656 106.749 -1.093 RESID 37 (G): C 169.824 169.824 173.187 -3.363 RESID 37 (G): CA 44.974 44.974 44.453 0.521 RESID 38 (V): N 118.585 118.585 117.528 1.057 RESID 38 (V): C 172.917 172.917 174.902 -1.985 RESID 38 (V): CA 60.545 60.545 60.208 0.337 RESID 38 (V): CB 36.733 36.733 33.196 3.537 N HA C CA CB H RESID 3 (E): 0.484 ----- 0.331 3.744 -0.570 ----- RESID 4 (F): -2.449 ----- 0.948 -0.021 0.816 ----- RESID 5 (R): 6.089 ----- -1.785 -1.107 2.154 ----- RESID 6 (H): 3.555 ----- -2.589 -5.204 0.905 ----- RESID 7 (D): 4.882 ----- -1.221 -2.055 0.618 ----- RESID 8 (S): -0.011 ----- 0.119 -2.798 1.580 ----- RESID 9 (G): 3.833 ----- 0.772 1.395 ----- ----- RESID 10 (Y): 7.327 ----- -1.450 1.574 1.778 ----- RESID 11 (E): 3.676 ----- ----- -1.121 1.871 ----- RESID 12 (V): 1.421 ----- 0.872 -1.391 1.703 ----- RESID 13 (H): 0.963 ----- -0.526 -5.381 2.184 ----- RESID 14 (H): -3.881 ----- -1.056 -0.950 0.523 ----- RESID 15 (Q): -13.827 ----- -0.121 -0.605 2.671 ----- RESID 16 (K): -4.329 ----- -1.140 -0.906 3.526 ----- RESID 17 (L): 1.377 ----- -0.565 0.369 2.200 ----- RESID 18 (V): -0.381 ----- -2.848 0.580 2.281 ----- RESID 19 (F): 2.157 ----- -1.440 -0.484 2.820 ----- RESID 20 (F): -1.526 ----- -3.747 0.626 -4.210 ----- RESID 21 (A): -7.142 ----- -0.279 -3.338 3.605 ----- RESID 22 (D): -4.087 ----- ----- 0.359 -1.404 ----- RESID 23 (V): -0.483 ----- 0.799 -2.579 2.819 ----- RESID 24 (G): 1.974 ----- 1.066 3.219 ----- ----- RESID 25 (S): -2.449 ----- -2.134 -0.263 0.943 ----- RESID 26 (N): 2.392 ----- 0.206 -0.437 1.697 ----- RESID 27 (K): -2.275 ----- -2.576 -0.864 5.515 ----- RESID 28 (G): 1.569 ----- -2.333 -0.367 ----- ----- RESID 29 (A): 5.498 ----- -1.623 -1.553 0.624 ----- RESID 30 (I): 0.520 ----- -0.768 -3.637 -0.896 ----- RESID 31 (I): -1.050 ----- -0.447 -2.289 0.708 ----- RESID 32 (G): -1.011 ----- -2.725 2.660 ----- ----- RESID 33 (L): 8.992 ----- -1.230 0.251 2.825 ----- RESID 34 (M): 5.197 ----- -1.473 -1.586 2.838 ----- RESID 35 (V): 2.674 ----- -0.336 -3.588 3.407 ----- RESID 36 (G): 4.030 ----- -0.423 3.153 ----- ----- RESID 37 (G): -1.093 ----- -3.363 0.521 ----- ----- RESID 38 (V): 1.057 ----- -1.985 0.337 3.537 ----- DATA CS_STAT_INFO N RMS: 4.455 ppm Count: 37 Average Difference: -0.401 +/- 4.498 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.619 ppm Count: 35 Average Difference: 1.008 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 2.190 ppm Count: 37 Average Difference: 0.634 +/- 2.125 ppm DATA CS_STAT_INFO CB RMS: 2.469 ppm Count: 31 Average Difference: -1.477 +/- 2.011 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 125.107 -7.093 RESID 2 (A): C 177.737 177.737 177.794 -0.057 RESID 2 (A): CA 51.880 51.880 51.820 0.060 RESID 2 (A): CB 15.692 15.692 19.632 -3.940 RESID 3 (E): N 121.987 121.987 122.596 -0.609 RESID 3 (E): C 176.622 176.622 176.366 0.256 RESID 3 (E): CA 62.504 62.504 58.239 4.265 RESID 3 (E): CB 29.623 29.623 30.174 -0.551 RESID 4 (F): N 114.820 114.820 117.512 -2.692 RESID 4 (F): C 175.867 175.867 174.985 0.882 RESID 4 (F): CA 57.984 57.984 58.020 -0.036 RESID 4 (F): CB 41.700 41.700 40.730 0.971 RESID 5 (R): N 132.201 132.201 126.373 5.828 RESID 5 (R): C 173.318 173.318 175.198 -1.880 RESID 5 (R): CA 54.636 54.636 55.787 -1.151 RESID 5 (R): CB 33.723 33.723 31.417 2.306 RESID 6 (H): N 126.106 126.106 122.778 3.328 RESID 6 (H): C 171.847 171.847 174.579 -2.732 RESID 6 (H): CA 51.169 51.169 56.173 -5.004 RESID 6 (H): CB 32.337 32.337 31.047 1.290 RESID 7 (D): N 129.834 129.834 125.083 4.751 RESID 7 (D): C 173.950 173.950 174.739 -0.789 RESID 7 (D): CA 52.423 52.423 54.169 -1.746 RESID 7 (D): CB 42.024 42.024 41.502 0.522 RESID 8 (S): N 116.727 116.727 116.801 -0.074 RESID 8 (S): C 175.357 175.357 174.884 0.473 RESID 8 (S): CA 55.033 55.033 57.447 -2.414 RESID 8 (S): CB 66.184 66.184 64.957 1.227 RESID 9 (G): N 112.188 112.188 108.269 3.919 RESID 9 (G): C 173.834 173.834 173.029 0.805 RESID 9 (G): CA 47.196 47.196 45.455 1.741 RESID 10 (Y): N 126.552 126.552 119.401 7.151 RESID 10 (Y): C 172.647 172.647 173.965 -1.318 RESID 10 (Y): CA 58.031 58.031 56.975 1.056 RESID 10 (Y): CB 42.069 42.069 40.550 1.518 RESID 11 (E): N 130.897 130.897 127.582 3.315 RESID 11 (E): CA 54.828 54.828 55.742 -0.914 RESID 11 (E): CB 32.332 32.332 30.645 1.687 RESID 12 (V): N 126.150 126.150 125.119 1.031 RESID 12 (V): C 175.777 175.777 174.931 0.846 RESID 12 (V): CA 60.552 60.552 62.117 -1.565 RESID 12 (V): CB 34.866 34.866 33.468 1.398 RESID 13 (H): N 125.956 125.956 125.398 0.558 RESID 13 (H): C 173.570 173.570 174.603 -1.033 RESID 13 (H): CA 50.444 50.444 55.207 -4.763 RESID 13 (H): CB 33.390 33.390 31.238 2.152 RESID 14 (H): N 118.068 118.068 123.273 -5.205 RESID 14 (H): C 173.557 173.557 174.220 -0.663 RESID 14 (H): CA 54.898 54.898 55.993 -1.095 RESID 14 (H): CB 31.969 31.969 31.455 0.514 RESID 15 (Q): N 108.832 108.832 123.894 -15.062 RESID 15 (Q): C 175.161 175.161 175.061 0.100 RESID 15 (Q): CA 54.735 54.735 55.366 -0.631 RESID 15 (Q): CB 33.033 33.033 30.145 2.888 RESID 16 (K): N 120.134 120.134 124.445 -4.311 RESID 16 (K): C 174.135 174.135 175.220 -1.085 RESID 16 (K): CA 55.161 55.161 56.171 -1.010 RESID 16 (K): CB 36.677 36.677 33.480 3.197 RESID 17 (L): N 128.053 128.053 127.146 0.907 RESID 17 (L): C 174.949 174.949 175.829 -0.880 RESID 17 (L): CA 54.624 54.624 54.158 0.466 RESID 17 (L): CB 44.696 44.696 41.960 2.736 RESID 18 (V): N 123.642 123.642 121.186 2.456 RESID 18 (V): C 172.776 172.776 175.290 -2.514 RESID 18 (V): CA 61.757 61.757 61.319 0.438 RESID 18 (V): CB 33.817 33.817 32.717 1.100 RESID 19 (F): N 129.487 129.487 126.898 2.589 RESID 19 (F): C 174.192 174.192 175.185 -0.993 RESID 19 (F): CA 55.575 55.575 55.678 -0.103 RESID 19 (F): CB 42.431 42.431 38.505 3.926 RESID 20 (F): N 117.543 117.543 121.652 -4.109 RESID 20 (F): C 170.932 170.932 174.642 -3.710 RESID 20 (F): CA 58.679 58.679 57.752 0.927 RESID 20 (F): CB 32.923 32.923 37.442 -4.519 RESID 21 (A): N 115.079 115.079 124.446 -9.367 RESID 21 (A): C 177.230 177.230 177.032 0.198 RESID 21 (A): CA 48.992 48.992 51.963 -2.971 RESID 21 (A): CB 23.188 23.188 20.079 3.109 RESID 22 (D): N 118.083 118.083 121.582 -3.499 RESID 22 (D): CA 55.469 55.469 54.754 0.715 RESID 22 (D): CB 39.067 39.067 40.261 -1.194 RESID 23 (V): N 118.167 118.167 120.572 -2.405 RESID 23 (V): C 177.102 177.102 176.633 0.469 RESID 23 (V): CA 58.358 58.358 60.859 -2.501 RESID 23 (V): CB 36.811 36.811 34.134 2.677 RESID 24 (G): N 116.706 116.706 115.165 1.541 RESID 24 (G): C 175.652 175.652 174.705 0.947 RESID 24 (G): CA 48.862 48.862 45.673 3.189 RESID 25 (S): N 114.116 114.116 114.748 -0.632 RESID 25 (S): C 171.430 171.430 173.088 -1.658 RESID 25 (S): CA 57.801 57.801 58.096 -0.295 RESID 25 (S): CB 66.227 66.227 64.651 1.576 RESID 26 (N): N 124.399 124.399 122.261 2.138 RESID 26 (N): C 174.397 174.397 174.342 0.055 RESID 26 (N): CA 52.749 52.749 53.183 -0.434 RESID 26 (N): CB 40.826 40.826 38.943 1.883 RESID 27 (K): N 119.929 119.929 123.462 -3.533 RESID 27 (K): C 174.254 174.254 176.893 -2.639 RESID 27 (K): CA 54.790 54.790 55.466 -0.676 RESID 27 (K): CB 39.371 39.371 33.704 5.667 RESID 28 (G): N 110.364 110.364 109.875 0.489 RESID 28 (G): C 170.924 170.924 173.532 -2.608 RESID 28 (G): CA 44.986 44.986 45.184 -0.198 RESID 29 (A): N 131.126 131.126 125.525 5.601 RESID 29 (A): C 174.741 174.741 176.589 -1.848 RESID 29 (A): CA 50.157 50.157 51.624 -1.467 RESID 29 (A): CB 20.182 20.182 19.625 0.557 RESID 30 (I): N 124.057 124.057 123.637 0.420 RESID 30 (I): C 174.412 174.412 174.886 -0.474 RESID 30 (I): CA 57.752 57.752 61.250 -3.498 RESID 30 (I): CB 38.797 38.797 38.651 0.146 RESID 31 (I): N 125.346 125.346 127.214 -1.868 RESID 31 (I): C 175.726 175.726 175.988 -0.262 RESID 31 (I): CA 58.438 58.438 60.593 -2.155 RESID 31 (I): CB 41.749 41.749 39.951 1.798 RESID 32 (G): N 114.247 114.247 115.050 -0.803 RESID 32 (G): C 171.545 171.545 173.862 -2.317 RESID 32 (G): CA 48.711 48.711 45.844 2.867 RESID 33 (L): N 125.458 125.458 115.806 9.652 RESID 33 (L): C 173.806 173.806 175.061 -1.255 RESID 33 (L): CA 54.124 54.124 53.756 0.368 RESID 33 (L): CB 45.854 45.854 43.066 2.788 RESID 34 (M): N 126.372 126.372 121.098 5.274 RESID 34 (M): C 173.609 173.609 174.763 -1.154 RESID 34 (M): CA 53.644 53.644 54.978 -1.334 RESID 34 (M): CB 37.230 37.230 34.000 3.230 RESID 35 (V): N 125.387 125.387 123.639 1.748 RESID 35 (V): C 176.204 176.204 176.272 -0.068 RESID 35 (V): CA 58.717 58.717 62.896 -4.179 RESID 35 (V): CB 36.067 36.067 32.326 3.741 RESID 36 (G): N 117.182 117.182 114.911 2.271 RESID 36 (G): C 173.838 173.838 174.598 -0.760 RESID 36 (G): CA 48.353 48.353 44.942 3.411 RESID 37 (G): N 105.656 105.656 107.381 -1.725 RESID 37 (G): C 169.824 169.824 173.708 -3.884 RESID 37 (G): CA 44.974 44.974 44.422 0.552 RESID 38 (V): N 118.585 118.585 118.046 0.539 RESID 38 (V): C 172.917 172.917 174.001 -1.084 RESID 38 (V): CA 60.545 60.545 61.958 -1.413 RESID 38 (V): CB 36.733 36.733 33.258 3.475 N HA C CA CB H RESID 3 (E): -0.609 ----- 0.256 4.265 -0.551 ----- RESID 4 (F): -2.692 ----- 0.882 -0.036 0.971 ----- RESID 5 (R): 5.828 ----- -1.880 -1.151 2.306 ----- RESID 6 (H): 3.328 ----- -2.732 -5.004 1.290 ----- RESID 7 (D): 4.751 ----- -0.789 -1.746 0.522 ----- RESID 8 (S): -0.074 ----- 0.473 -2.414 1.227 ----- RESID 9 (G): 3.919 ----- 0.805 1.741 ----- ----- RESID 10 (Y): 7.151 ----- -1.318 1.056 1.518 ----- RESID 11 (E): 3.315 ----- ----- -0.914 1.687 ----- RESID 12 (V): 1.031 ----- 0.846 -1.565 1.398 ----- RESID 13 (H): 0.558 ----- -1.033 -4.763 2.152 ----- RESID 14 (H): -5.205 ----- -0.663 -1.095 0.514 ----- RESID 15 (Q): -15.062 ----- 0.100 -0.631 2.888 ----- RESID 16 (K): -4.311 ----- -1.085 -1.010 3.197 ----- RESID 17 (L): 0.907 ----- -0.880 0.466 2.736 ----- RESID 18 (V): 2.456 ----- -2.514 0.438 1.100 ----- RESID 19 (F): 2.589 ----- -0.993 -0.103 3.926 ----- RESID 20 (F): -4.109 ----- -3.710 0.927 -4.519 ----- RESID 21 (A): -9.367 ----- 0.198 -2.971 3.109 ----- RESID 22 (D): -3.499 ----- ----- 0.715 -1.194 ----- RESID 23 (V): -2.405 ----- 0.469 -2.501 2.677 ----- RESID 24 (G): 1.541 ----- 0.947 3.189 ----- ----- RESID 25 (S): -0.632 ----- -1.658 -0.295 1.576 ----- RESID 26 (N): 2.138 ----- 0.055 -0.434 1.883 ----- RESID 27 (K): -3.533 ----- -2.639 -0.676 5.667 ----- RESID 28 (G): 0.489 ----- -2.608 -0.198 ----- ----- RESID 29 (A): 5.601 ----- -1.848 -1.467 0.557 ----- RESID 30 (I): 0.420 ----- -0.474 -3.498 0.146 ----- RESID 31 (I): -1.868 ----- -0.262 -2.155 1.798 ----- RESID 32 (G): -0.803 ----- -2.317 2.867 ----- ----- RESID 33 (L): 9.652 ----- -1.255 0.368 2.788 ----- RESID 34 (M): 5.274 ----- -1.154 -1.334 3.230 ----- RESID 35 (V): 1.748 ----- -0.068 -4.179 3.741 ----- RESID 36 (G): 2.271 ----- -0.760 3.411 ----- ----- RESID 37 (G): -1.725 ----- -3.884 0.552 ----- ----- RESID 38 (V): 0.539 ----- -1.084 -1.413 3.475 ----- DATA CS_STAT_INFO N RMS: 4.654 ppm Count: 37 Average Difference: -0.068 +/- 4.718 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.575 ppm Count: 35 Average Difference: 0.932 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 2.172 ppm Count: 37 Average Difference: 0.581 +/- 2.122 ppm DATA CS_STAT_INFO CB RMS: 2.571 ppm Count: 31 Average Difference: -1.544 +/- 2.089 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.054 -8.040 RESID 2 (A): C 177.737 177.737 177.867 -0.130 RESID 2 (A): CA 51.880 51.880 51.458 0.423 RESID 2 (A): CB 15.692 15.692 18.985 -3.293 RESID 3 (E): N 121.987 121.987 121.796 0.191 RESID 3 (E): C 176.622 176.622 176.309 0.313 RESID 3 (E): CA 62.504 62.504 58.437 4.067 RESID 3 (E): CB 29.623 29.623 30.099 -0.476 RESID 4 (F): N 114.820 114.820 117.352 -2.532 RESID 4 (F): C 175.867 175.867 174.738 1.129 RESID 4 (F): CA 57.984 57.984 58.025 -0.041 RESID 4 (F): CB 41.700 41.700 41.029 0.672 RESID 5 (R): N 132.201 132.201 125.414 6.787 RESID 5 (R): C 173.318 173.318 175.117 -1.799 RESID 5 (R): CA 54.636 54.636 55.806 -1.170 RESID 5 (R): CB 33.723 33.723 31.738 1.985 RESID 6 (H): N 126.106 126.106 121.950 4.156 RESID 6 (H): C 171.847 171.847 174.635 -2.788 RESID 6 (H): CA 51.169 51.169 56.046 -4.877 RESID 6 (H): CB 32.337 32.337 31.025 1.312 RESID 7 (D): N 129.834 129.834 124.580 5.254 RESID 7 (D): C 173.950 173.950 174.806 -0.856 RESID 7 (D): CA 52.423 52.423 54.145 -1.722 RESID 7 (D): CB 42.024 42.024 41.020 1.004 RESID 8 (S): N 116.727 116.727 118.512 -1.785 RESID 8 (S): C 175.357 175.357 175.391 -0.034 RESID 8 (S): CA 55.033 55.033 57.672 -2.639 RESID 8 (S): CB 66.184 66.184 65.258 0.926 RESID 9 (G): N 112.188 112.188 109.514 2.674 RESID 9 (G): C 173.834 173.834 174.235 -0.401 RESID 9 (G): CA 47.196 47.196 46.271 0.925 RESID 10 (Y): N 126.552 126.552 119.881 6.671 RESID 10 (Y): C 172.647 172.647 174.034 -1.387 RESID 10 (Y): CA 58.031 58.031 57.212 0.819 RESID 10 (Y): CB 42.069 42.069 39.701 2.368 RESID 11 (E): N 130.897 130.897 128.123 2.774 RESID 11 (E): CA 54.828 54.828 56.314 -1.486 RESID 11 (E): CB 32.332 32.332 30.758 1.574 RESID 12 (V): N 126.150 126.150 125.332 0.818 RESID 12 (V): C 175.777 175.777 174.625 1.152 RESID 12 (V): CA 60.552 60.552 62.291 -1.739 RESID 12 (V): CB 34.866 34.866 34.175 0.691 RESID 13 (H): N 125.956 125.956 126.245 -0.289 RESID 13 (H): C 173.570 173.570 174.700 -1.130 RESID 13 (H): CA 50.444 50.444 55.539 -5.095 RESID 13 (H): CB 33.390 33.390 30.492 2.898 RESID 14 (H): N 118.068 118.068 122.897 -4.829 RESID 14 (H): C 173.557 173.557 174.718 -1.161 RESID 14 (H): CA 54.898 54.898 55.543 -0.645 RESID 14 (H): CB 31.969 31.969 30.971 0.998 RESID 15 (Q): N 108.832 108.832 123.052 -14.220 RESID 15 (Q): C 175.161 175.161 174.977 0.184 RESID 15 (Q): CA 54.735 54.735 55.223 -0.488 RESID 15 (Q): CB 33.033 33.033 30.258 2.775 RESID 16 (K): N 120.134 120.134 124.941 -4.807 RESID 16 (K): C 174.135 174.135 174.920 -0.785 RESID 16 (K): CA 55.161 55.161 56.060 -0.899 RESID 16 (K): CB 36.677 36.677 33.373 3.304 RESID 17 (L): N 128.053 128.053 125.597 2.456 RESID 17 (L): C 174.949 174.949 175.911 -0.962 RESID 17 (L): CA 54.624 54.624 54.410 0.214 RESID 17 (L): CB 44.696 44.696 42.831 1.865 RESID 18 (V): N 123.642 123.642 124.317 -0.675 RESID 18 (V): C 172.776 172.776 175.438 -2.662 RESID 18 (V): CA 61.757 61.757 61.861 -0.104 RESID 18 (V): CB 33.817 33.817 32.407 1.410 RESID 19 (F): N 129.487 129.487 128.243 1.244 RESID 19 (F): C 174.192 174.192 175.303 -1.111 RESID 19 (F): CA 55.575 55.575 55.703 -0.128 RESID 19 (F): CB 42.431 42.431 38.040 4.391 RESID 20 (F): N 117.543 117.543 122.545 -5.002 RESID 20 (F): C 170.932 170.932 174.372 -3.440 RESID 20 (F): CA 58.679 58.679 58.014 0.665 RESID 20 (F): CB 32.923 32.923 38.278 -5.355 RESID 21 (A): N 115.079 115.079 126.322 -11.243 RESID 21 (A): C 177.230 177.230 176.706 0.524 RESID 21 (A): CA 48.992 48.992 51.611 -2.619 RESID 21 (A): CB 23.188 23.188 20.949 2.239 RESID 22 (D): N 118.083 118.083 120.897 -2.814 RESID 22 (D): CA 55.469 55.469 54.700 0.769 RESID 22 (D): CB 39.067 39.067 40.643 -1.576 RESID 23 (V): N 118.167 118.167 120.969 -2.802 RESID 23 (V): C 177.102 177.102 176.755 0.347 RESID 23 (V): CA 58.358 58.358 61.067 -2.709 RESID 23 (V): CB 36.811 36.811 33.290 3.521 RESID 24 (G): N 116.706 116.706 115.621 1.085 RESID 24 (G): C 175.652 175.652 174.703 0.949 RESID 24 (G): CA 48.862 48.862 45.956 2.906 RESID 25 (S): N 114.116 114.116 113.786 0.330 RESID 25 (S): C 171.430 171.430 173.034 -1.604 RESID 25 (S): CA 57.801 57.801 58.059 -0.258 RESID 25 (S): CB 66.227 66.227 64.358 1.869 RESID 26 (N): N 124.399 124.399 121.931 2.468 RESID 26 (N): C 174.397 174.397 174.441 -0.044 RESID 26 (N): CA 52.749 52.749 53.047 -0.298 RESID 26 (N): CB 40.826 40.826 39.002 1.824 RESID 27 (K): N 119.929 119.929 123.130 -3.201 RESID 27 (K): C 174.254 174.254 177.158 -2.904 RESID 27 (K): CA 54.790 54.790 55.730 -0.940 RESID 27 (K): CB 39.371 39.371 34.586 4.785 RESID 28 (G): N 110.364 110.364 110.038 0.326 RESID 28 (G): C 170.924 170.924 173.613 -2.689 RESID 28 (G): CA 44.986 44.986 44.954 0.032 RESID 29 (A): N 131.126 131.126 126.214 4.912 RESID 29 (A): C 174.741 174.741 176.728 -1.987 RESID 29 (A): CA 50.157 50.157 51.652 -1.495 RESID 29 (A): CB 20.182 20.182 19.230 0.952 RESID 30 (I): N 124.057 124.057 121.585 2.472 RESID 30 (I): C 174.412 174.412 174.545 -0.133 RESID 30 (I): CA 57.752 57.752 60.514 -2.762 RESID 30 (I): CB 38.797 38.797 38.280 0.517 RESID 31 (I): N 125.346 125.346 125.850 -0.504 RESID 31 (I): C 175.726 175.726 175.837 -0.111 RESID 31 (I): CA 58.438 58.438 60.225 -1.788 RESID 31 (I): CB 41.749 41.749 40.274 1.475 RESID 32 (G): N 114.247 114.247 114.615 -0.368 RESID 32 (G): C 171.545 171.545 174.029 -2.484 RESID 32 (G): CA 48.711 48.711 46.169 2.542 RESID 33 (L): N 125.458 125.458 115.797 9.661 RESID 33 (L): C 173.806 173.806 175.068 -1.262 RESID 33 (L): CA 54.124 54.124 53.800 0.324 RESID 33 (L): CB 45.854 45.854 43.161 2.693 RESID 34 (M): N 126.372 126.372 121.031 5.341 RESID 34 (M): C 173.609 173.609 175.021 -1.412 RESID 34 (M): CA 53.644 53.644 55.201 -1.557 RESID 34 (M): CB 37.230 37.230 34.071 3.159 RESID 35 (V): N 125.387 125.387 123.444 1.943 RESID 35 (V): C 176.204 176.204 176.338 -0.134 RESID 35 (V): CA 58.717 58.717 62.284 -3.567 RESID 35 (V): CB 36.067 36.067 32.630 3.437 RESID 36 (G): N 117.182 117.182 113.436 3.746 RESID 36 (G): C 173.838 173.838 174.812 -0.974 RESID 36 (G): CA 48.353 48.353 44.986 3.367 RESID 37 (G): N 105.656 105.656 106.285 -0.629 RESID 37 (G): C 169.824 169.824 173.105 -3.281 RESID 37 (G): CA 44.974 44.974 44.444 0.529 RESID 38 (V): N 118.585 118.585 118.412 0.173 RESID 38 (V): C 172.917 172.917 174.800 -1.883 RESID 38 (V): CA 60.545 60.545 61.542 -0.997 RESID 38 (V): CB 36.733 36.733 33.923 2.810 N HA C CA CB H RESID 3 (E): 0.191 ----- 0.313 4.067 -0.476 ----- RESID 4 (F): -2.532 ----- 1.129 -0.041 0.672 ----- RESID 5 (R): 6.787 ----- -1.799 -1.170 1.985 ----- RESID 6 (H): 4.156 ----- -2.788 -4.877 1.312 ----- RESID 7 (D): 5.254 ----- -0.856 -1.722 1.004 ----- RESID 8 (S): -1.785 ----- -0.034 -2.639 0.926 ----- RESID 9 (G): 2.674 ----- -0.401 0.925 ----- ----- RESID 10 (Y): 6.671 ----- -1.387 0.819 2.368 ----- RESID 11 (E): 2.774 ----- ----- -1.486 1.574 ----- RESID 12 (V): 0.818 ----- 1.152 -1.739 0.691 ----- RESID 13 (H): -0.289 ----- -1.130 -5.095 2.898 ----- RESID 14 (H): -4.829 ----- -1.161 -0.645 0.998 ----- RESID 15 (Q): -14.220 ----- 0.184 -0.488 2.775 ----- RESID 16 (K): -4.807 ----- -0.785 -0.899 3.304 ----- RESID 17 (L): 2.456 ----- -0.962 0.214 1.865 ----- RESID 18 (V): -0.675 ----- -2.662 -0.104 1.410 ----- RESID 19 (F): 1.244 ----- -1.111 -0.128 4.391 ----- RESID 20 (F): -5.002 ----- -3.440 0.665 -5.355 ----- RESID 21 (A): -11.243 ----- 0.524 -2.619 2.239 ----- RESID 22 (D): -2.814 ----- ----- 0.769 -1.576 ----- RESID 23 (V): -2.802 ----- 0.347 -2.709 3.521 ----- RESID 24 (G): 1.085 ----- 0.949 2.906 ----- ----- RESID 25 (S): 0.330 ----- -1.604 -0.258 1.869 ----- RESID 26 (N): 2.468 ----- -0.044 -0.298 1.824 ----- RESID 27 (K): -3.201 ----- -2.904 -0.940 4.785 ----- RESID 28 (G): 0.326 ----- -2.689 0.032 ----- ----- RESID 29 (A): 4.912 ----- -1.987 -1.495 0.952 ----- RESID 30 (I): 2.472 ----- -0.133 -2.762 0.517 ----- RESID 31 (I): -0.504 ----- -0.111 -1.788 1.475 ----- RESID 32 (G): -0.368 ----- -2.484 2.542 ----- ----- RESID 33 (L): 9.661 ----- -1.262 0.324 2.693 ----- RESID 34 (M): 5.341 ----- -1.412 -1.557 3.159 ----- RESID 35 (V): 1.943 ----- -0.134 -3.567 3.437 ----- RESID 36 (G): 3.746 ----- -0.974 3.367 ----- ----- RESID 37 (G): -0.629 ----- -3.281 0.529 ----- ----- RESID 38 (V): 0.173 ----- -1.883 -0.997 2.810 ----- DATA CS_STAT_INFO N RMS: 4.758 ppm Count: 37 Average Difference: -0.047 +/- 4.823 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.599 ppm Count: 35 Average Difference: 0.999 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 2.067 ppm Count: 37 Average Difference: 0.606 +/- 2.004 ppm DATA CS_STAT_INFO CB RMS: 2.533 ppm Count: 31 Average Difference: -1.508 +/- 2.069 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 124.207 -6.193 RESID 2 (A): C 177.737 177.737 178.283 -0.546 RESID 2 (A): CA 51.880 51.880 52.460 -0.580 RESID 2 (A): CB 15.692 15.692 18.587 -2.895 RESID 3 (E): N 121.987 121.987 121.717 0.270 RESID 3 (E): C 176.622 176.622 176.364 0.258 RESID 3 (E): CA 62.504 62.504 58.680 3.824 RESID 3 (E): CB 29.623 29.623 30.187 -0.564 RESID 4 (F): N 114.820 114.820 117.196 -2.376 RESID 4 (F): C 175.867 175.867 175.204 0.663 RESID 4 (F): CA 57.984 57.984 58.029 -0.045 RESID 4 (F): CB 41.700 41.700 41.036 0.664 RESID 5 (R): N 132.201 132.201 126.745 5.456 RESID 5 (R): C 173.318 173.318 175.026 -1.708 RESID 5 (R): CA 54.636 54.636 55.747 -1.111 RESID 5 (R): CB 33.723 33.723 31.261 2.462 RESID 6 (H): N 126.106 126.106 123.680 2.426 RESID 6 (H): C 171.847 171.847 174.269 -2.422 RESID 6 (H): CA 51.169 51.169 56.339 -5.170 RESID 6 (H): CB 32.337 32.337 31.141 1.196 RESID 7 (D): N 129.834 129.834 125.567 4.267 RESID 7 (D): C 173.950 173.950 174.933 -0.983 RESID 7 (D): CA 52.423 52.423 54.128 -1.705 RESID 7 (D): CB 42.024 42.024 41.091 0.933 RESID 8 (S): N 116.727 116.727 116.662 0.065 RESID 8 (S): C 175.357 175.357 175.135 0.222 RESID 8 (S): CA 55.033 55.033 57.949 -2.916 RESID 8 (S): CB 66.184 66.184 65.008 1.176 RESID 9 (G): N 112.188 112.188 108.507 3.681 RESID 9 (G): C 173.834 173.834 173.081 0.753 RESID 9 (G): CA 47.196 47.196 45.773 1.423 RESID 10 (Y): N 126.552 126.552 119.393 7.159 RESID 10 (Y): C 172.647 172.647 174.120 -1.473 RESID 10 (Y): CA 58.031 58.031 56.330 1.701 RESID 10 (Y): CB 42.069 42.069 39.977 2.092 RESID 11 (E): N 130.897 130.897 127.458 3.439 RESID 11 (E): CA 54.828 54.828 55.761 -0.933 RESID 11 (E): CB 32.332 32.332 30.502 1.830 RESID 12 (V): N 126.150 126.150 124.747 1.403 RESID 12 (V): C 175.777 175.777 175.022 0.755 RESID 12 (V): CA 60.552 60.552 62.103 -1.551 RESID 12 (V): CB 34.866 34.866 33.224 1.642 RESID 13 (H): N 125.956 125.956 124.713 1.243 RESID 13 (H): C 173.570 173.570 174.626 -1.056 RESID 13 (H): CA 50.444 50.444 55.270 -4.826 RESID 13 (H): CB 33.390 33.390 31.513 1.877 RESID 14 (H): N 118.068 118.068 122.338 -4.270 RESID 14 (H): C 173.557 173.557 174.336 -0.779 RESID 14 (H): CA 54.898 54.898 55.931 -1.033 RESID 14 (H): CB 31.969 31.969 30.731 1.238 RESID 15 (Q): N 108.832 108.832 123.419 -14.587 RESID 15 (Q): C 175.161 175.161 175.225 -0.064 RESID 15 (Q): CA 54.735 54.735 55.367 -0.632 RESID 15 (Q): CB 33.033 33.033 30.500 2.533 RESID 16 (K): N 120.134 120.134 124.481 -4.347 RESID 16 (K): C 174.135 174.135 175.265 -1.130 RESID 16 (K): CA 55.161 55.161 56.009 -0.848 RESID 16 (K): CB 36.677 36.677 33.095 3.582 RESID 17 (L): N 128.053 128.053 126.667 1.386 RESID 17 (L): C 174.949 174.949 175.511 -0.562 RESID 17 (L): CA 54.624 54.624 53.764 0.860 RESID 17 (L): CB 44.696 44.696 42.087 2.609 RESID 18 (V): N 123.642 123.642 121.315 2.327 RESID 18 (V): C 172.776 172.776 175.241 -2.465 RESID 18 (V): CA 61.757 61.757 61.017 0.740 RESID 18 (V): CB 33.817 33.817 32.479 1.338 RESID 19 (F): N 129.487 129.487 127.584 1.903 RESID 19 (F): C 174.192 174.192 175.112 -0.920 RESID 19 (F): CA 55.575 55.575 56.030 -0.455 RESID 19 (F): CB 42.431 42.431 38.514 3.917 RESID 20 (F): N 117.543 117.543 121.720 -4.177 RESID 20 (F): C 170.932 170.932 174.401 -3.469 RESID 20 (F): CA 58.679 58.679 58.179 0.500 RESID 20 (F): CB 32.923 32.923 38.464 -5.541 RESID 21 (A): N 115.079 115.079 124.141 -9.062 RESID 21 (A): C 177.230 177.230 176.955 0.275 RESID 21 (A): CA 48.992 48.992 52.004 -3.012 RESID 21 (A): CB 23.188 23.188 19.941 3.247 RESID 22 (D): N 118.083 118.083 121.998 -3.915 RESID 22 (D): CA 55.469 55.469 54.841 0.628 RESID 22 (D): CB 39.067 39.067 39.877 -0.810 RESID 23 (V): N 118.167 118.167 119.547 -1.380 RESID 23 (V): C 177.102 177.102 176.888 0.214 RESID 23 (V): CA 58.358 58.358 61.558 -3.200 RESID 23 (V): CB 36.811 36.811 33.096 3.716 RESID 24 (G): N 116.706 116.706 113.889 2.817 RESID 24 (G): C 175.652 175.652 174.848 0.804 RESID 24 (G): CA 48.862 48.862 45.711 3.151 RESID 25 (S): N 114.116 114.116 114.737 -0.621 RESID 25 (S): C 171.430 171.430 173.204 -1.774 RESID 25 (S): CA 57.801 57.801 58.416 -0.615 RESID 25 (S): CB 66.227 66.227 65.105 1.122 RESID 26 (N): N 124.399 124.399 123.694 0.705 RESID 26 (N): C 174.397 174.397 174.504 -0.107 RESID 26 (N): CA 52.749 52.749 53.178 -0.429 RESID 26 (N): CB 40.826 40.826 39.197 1.629 RESID 27 (K): N 119.929 119.929 124.851 -4.922 RESID 27 (K): C 174.254 174.254 176.848 -2.594 RESID 27 (K): CA 54.790 54.790 55.735 -0.945 RESID 27 (K): CB 39.371 39.371 33.921 5.450 RESID 28 (G): N 110.364 110.364 111.298 -0.934 RESID 28 (G): C 170.924 170.924 173.504 -2.580 RESID 28 (G): CA 44.986 44.986 44.739 0.247 RESID 29 (A): N 131.126 131.126 125.706 5.420 RESID 29 (A): C 174.741 174.741 176.833 -2.092 RESID 29 (A): CA 50.157 50.157 51.427 -1.270 RESID 29 (A): CB 20.182 20.182 19.344 0.838 RESID 30 (I): N 124.057 124.057 121.425 2.632 RESID 30 (I): C 174.412 174.412 174.654 -0.242 RESID 30 (I): CA 57.752 57.752 60.343 -2.591 RESID 30 (I): CB 38.797 38.797 38.229 0.568 RESID 31 (I): N 125.346 125.346 126.197 -0.851 RESID 31 (I): C 175.726 175.726 177.245 -1.519 RESID 31 (I): CA 58.438 58.438 61.227 -2.789 RESID 31 (I): CB 41.749 41.749 40.831 0.918 RESID 32 (G): N 114.247 114.247 116.135 -1.888 RESID 32 (G): C 171.545 171.545 174.364 -2.819 RESID 32 (G): CA 48.711 48.711 46.775 1.936 RESID 33 (L): N 125.458 125.458 116.344 9.114 RESID 33 (L): C 173.806 173.806 174.905 -1.099 RESID 33 (L): CA 54.124 54.124 53.830 0.294 RESID 33 (L): CB 45.854 45.854 42.776 3.078 RESID 34 (M): N 126.372 126.372 121.733 4.639 RESID 34 (M): C 173.609 173.609 174.848 -1.239 RESID 34 (M): CA 53.644 53.644 55.066 -1.422 RESID 34 (M): CB 37.230 37.230 33.986 3.244 RESID 35 (V): N 125.387 125.387 124.110 1.277 RESID 35 (V): C 176.204 176.204 176.536 -0.332 RESID 35 (V): CA 58.717 58.717 62.534 -3.817 RESID 35 (V): CB 36.067 36.067 32.513 3.554 RESID 36 (G): N 117.182 117.182 114.871 2.311 RESID 36 (G): C 173.838 173.838 175.054 -1.216 RESID 36 (G): CA 48.353 48.353 44.845 3.508 RESID 37 (G): N 105.656 105.656 107.621 -1.965 RESID 37 (G): C 169.824 169.824 173.768 -3.944 RESID 37 (G): CA 44.974 44.974 44.461 0.513 RESID 38 (V): N 118.585 118.585 117.819 0.766 RESID 38 (V): C 172.917 172.917 174.211 -1.294 RESID 38 (V): CA 60.545 60.545 61.857 -1.312 RESID 38 (V): CB 36.733 36.733 33.712 3.021 N HA C CA CB H RESID 3 (E): 0.270 ----- 0.258 3.824 -0.564 ----- RESID 4 (F): -2.376 ----- 0.663 -0.045 0.664 ----- RESID 5 (R): 5.456 ----- -1.708 -1.111 2.462 ----- RESID 6 (H): 2.426 ----- -2.422 -5.170 1.196 ----- RESID 7 (D): 4.267 ----- -0.983 -1.705 0.933 ----- RESID 8 (S): 0.065 ----- 0.222 -2.916 1.176 ----- RESID 9 (G): 3.681 ----- 0.753 1.423 ----- ----- RESID 10 (Y): 7.159 ----- -1.473 1.701 2.092 ----- RESID 11 (E): 3.439 ----- ----- -0.933 1.830 ----- RESID 12 (V): 1.403 ----- 0.755 -1.551 1.642 ----- RESID 13 (H): 1.243 ----- -1.056 -4.826 1.877 ----- RESID 14 (H): -4.270 ----- -0.779 -1.033 1.238 ----- RESID 15 (Q): -14.587 ----- -0.064 -0.632 2.533 ----- RESID 16 (K): -4.347 ----- -1.130 -0.848 3.582 ----- RESID 17 (L): 1.386 ----- -0.562 0.860 2.609 ----- RESID 18 (V): 2.327 ----- -2.465 0.740 1.338 ----- RESID 19 (F): 1.903 ----- -0.920 -0.455 3.917 ----- RESID 20 (F): -4.177 ----- -3.469 0.500 -5.541 ----- RESID 21 (A): -9.062 ----- 0.275 -3.012 3.247 ----- RESID 22 (D): -3.915 ----- ----- 0.628 -0.810 ----- RESID 23 (V): -1.380 ----- 0.214 -3.200 3.716 ----- RESID 24 (G): 2.817 ----- 0.804 3.151 ----- ----- RESID 25 (S): -0.621 ----- -1.774 -0.615 1.122 ----- RESID 26 (N): 0.705 ----- -0.107 -0.429 1.629 ----- RESID 27 (K): -4.922 ----- -2.594 -0.945 5.450 ----- RESID 28 (G): -0.934 ----- -2.580 0.247 ----- ----- RESID 29 (A): 5.420 ----- -2.092 -1.270 0.838 ----- RESID 30 (I): 2.632 ----- -0.242 -2.591 0.568 ----- RESID 31 (I): -0.851 ----- -1.519 -2.789 0.918 ----- RESID 32 (G): -1.888 ----- -2.819 1.936 ----- ----- RESID 33 (L): 9.114 ----- -1.099 0.294 3.078 ----- RESID 34 (M): 4.639 ----- -1.239 -1.422 3.244 ----- RESID 35 (V): 1.277 ----- -0.332 -3.817 3.554 ----- RESID 36 (G): 2.311 ----- -1.216 3.508 ----- ----- RESID 37 (G): -1.965 ----- -3.944 0.513 ----- ----- RESID 38 (V): 0.766 ----- -1.294 -1.312 3.021 ----- DATA CS_STAT_INFO N RMS: 4.491 ppm Count: 37 Average Difference: -0.087 +/- 4.552 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.601 ppm Count: 35 Average Difference: 1.042 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 2.154 ppm Count: 37 Average Difference: 0.645 +/- 2.084 ppm DATA CS_STAT_INFO CB RMS: 2.606 ppm Count: 31 Average Difference: -1.602 +/- 2.089 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.996 -8.982 RESID 2 (A): C 177.737 177.737 178.757 -1.020 RESID 2 (A): CA 51.880 51.880 51.790 0.090 RESID 2 (A): CB 15.692 15.692 19.309 -3.617 RESID 3 (E): N 121.987 121.987 121.956 0.031 RESID 3 (E): C 176.622 176.622 176.460 0.162 RESID 3 (E): CA 62.504 62.504 58.059 4.445 RESID 3 (E): CB 29.623 29.623 30.236 -0.613 RESID 4 (F): N 114.820 114.820 117.945 -3.125 RESID 4 (F): C 175.867 175.867 174.677 1.190 RESID 4 (F): CA 57.984 57.984 57.900 0.084 RESID 4 (F): CB 41.700 41.700 40.403 1.297 RESID 5 (R): N 132.201 132.201 127.005 5.196 RESID 5 (R): C 173.318 173.318 175.559 -2.241 RESID 5 (R): CA 54.636 54.636 55.416 -0.780 RESID 5 (R): CB 33.723 33.723 30.565 3.158 RESID 6 (H): N 126.106 126.106 123.509 2.597 RESID 6 (H): C 171.847 171.847 174.275 -2.428 RESID 6 (H): CA 51.169 51.169 56.261 -5.092 RESID 6 (H): CB 32.337 32.337 30.937 1.400 RESID 7 (D): N 129.834 129.834 127.487 2.347 RESID 7 (D): C 173.950 173.950 174.934 -0.984 RESID 7 (D): CA 52.423 52.423 53.967 -1.544 RESID 7 (D): CB 42.024 42.024 41.834 0.190 RESID 8 (S): N 116.727 116.727 119.056 -2.329 RESID 8 (S): C 175.357 175.357 175.404 -0.047 RESID 8 (S): CA 55.033 55.033 57.724 -2.691 RESID 8 (S): CB 66.184 66.184 65.480 0.704 RESID 9 (G): N 112.188 112.188 111.253 0.935 RESID 9 (G): C 173.834 173.834 174.381 -0.547 RESID 9 (G): CA 47.196 47.196 46.529 0.667 RESID 10 (Y): N 126.552 126.552 119.623 6.929 RESID 10 (Y): C 172.647 172.647 174.113 -1.466 RESID 10 (Y): CA 58.031 58.031 57.868 0.163 RESID 10 (Y): CB 42.069 42.069 40.433 1.636 RESID 11 (E): N 130.897 130.897 127.040 3.857 RESID 11 (E): CA 54.828 54.828 56.120 -1.292 RESID 11 (E): CB 32.332 32.332 30.229 2.103 RESID 12 (V): N 126.150 126.150 124.054 2.096 RESID 12 (V): C 175.777 175.777 175.050 0.727 RESID 12 (V): CA 60.552 60.552 62.189 -1.637 RESID 12 (V): CB 34.866 34.866 34.537 0.329 RESID 13 (H): N 125.956 125.956 124.594 1.362 RESID 13 (H): C 173.570 173.570 174.512 -0.942 RESID 13 (H): CA 50.444 50.444 55.594 -5.150 RESID 13 (H): CB 33.390 33.390 31.041 2.349 RESID 14 (H): N 118.068 118.068 123.126 -5.058 RESID 14 (H): C 173.557 173.557 174.625 -1.068 RESID 14 (H): CA 54.898 54.898 55.618 -0.720 RESID 14 (H): CB 31.969 31.969 30.841 1.128 RESID 15 (Q): N 108.832 108.832 122.612 -13.780 RESID 15 (Q): C 175.161 175.161 174.879 0.282 RESID 15 (Q): CA 54.735 54.735 55.424 -0.689 RESID 15 (Q): CB 33.033 33.033 30.509 2.524 RESID 16 (K): N 120.134 120.134 124.345 -4.211 RESID 16 (K): C 174.135 174.135 175.197 -1.062 RESID 16 (K): CA 55.161 55.161 56.016 -0.855 RESID 16 (K): CB 36.677 36.677 33.389 3.288 RESID 17 (L): N 128.053 128.053 126.015 2.038 RESID 17 (L): C 174.949 174.949 175.441 -0.492 RESID 17 (L): CA 54.624 54.624 54.024 0.600 RESID 17 (L): CB 44.696 44.696 42.118 2.578 RESID 18 (V): N 123.642 123.642 124.083 -0.441 RESID 18 (V): C 172.776 172.776 175.589 -2.813 RESID 18 (V): CA 61.757 61.757 61.185 0.572 RESID 18 (V): CB 33.817 33.817 31.532 2.284 RESID 19 (F): N 129.487 129.487 127.313 2.174 RESID 19 (F): C 174.192 174.192 175.591 -1.399 RESID 19 (F): CA 55.575 55.575 56.058 -0.483 RESID 19 (F): CB 42.431 42.431 39.529 2.902 RESID 20 (F): N 117.543 117.543 118.476 -0.933 RESID 20 (F): C 170.932 170.932 174.694 -3.762 RESID 20 (F): CA 58.679 58.679 58.168 0.511 RESID 20 (F): CB 32.923 32.923 37.334 -4.411 RESID 21 (A): N 115.079 115.079 122.861 -7.782 RESID 21 (A): C 177.230 177.230 177.217 0.013 RESID 21 (A): CA 48.992 48.992 52.203 -3.211 RESID 21 (A): CB 23.188 23.188 19.625 3.563 RESID 22 (D): N 118.083 118.083 121.646 -3.563 RESID 22 (D): CA 55.469 55.469 55.071 0.398 RESID 22 (D): CB 39.067 39.067 40.101 -1.034 RESID 23 (V): N 118.167 118.167 119.723 -1.556 RESID 23 (V): C 177.102 177.102 177.014 0.088 RESID 23 (V): CA 58.358 58.358 61.342 -2.984 RESID 23 (V): CB 36.811 36.811 34.687 2.124 RESID 24 (G): N 116.706 116.706 114.368 2.338 RESID 24 (G): C 175.652 175.652 174.617 1.035 RESID 24 (G): CA 48.862 48.862 46.251 2.611 RESID 25 (S): N 114.116 114.116 113.582 0.534 RESID 25 (S): C 171.430 171.430 172.950 -1.520 RESID 25 (S): CA 57.801 57.801 58.660 -0.859 RESID 25 (S): CB 66.227 66.227 64.419 1.808 RESID 26 (N): N 124.399 124.399 122.079 2.320 RESID 26 (N): C 174.397 174.397 174.645 -0.248 RESID 26 (N): CA 52.749 52.749 53.056 -0.307 RESID 26 (N): CB 40.826 40.826 38.604 2.222 RESID 27 (K): N 119.929 119.929 122.344 -2.415 RESID 27 (K): C 174.254 174.254 177.020 -2.766 RESID 27 (K): CA 54.790 54.790 55.413 -0.622 RESID 27 (K): CB 39.371 39.371 33.778 5.593 RESID 28 (G): N 110.364 110.364 109.690 0.674 RESID 28 (G): C 170.924 170.924 173.289 -2.365 RESID 28 (G): CA 44.986 44.986 45.328 -0.342 RESID 29 (A): N 131.126 131.126 125.642 5.484 RESID 29 (A): C 174.741 174.741 176.488 -1.747 RESID 29 (A): CA 50.157 50.157 51.904 -1.747 RESID 29 (A): CB 20.182 20.182 19.316 0.866 RESID 30 (I): N 124.057 124.057 123.531 0.526 RESID 30 (I): C 174.412 174.412 175.237 -0.825 RESID 30 (I): CA 57.752 57.752 61.309 -3.557 RESID 30 (I): CB 38.797 38.797 40.075 -1.278 RESID 31 (I): N 125.346 125.346 126.326 -0.980 RESID 31 (I): C 175.726 175.726 176.200 -0.474 RESID 31 (I): CA 58.438 58.438 60.730 -2.292 RESID 31 (I): CB 41.749 41.749 40.886 0.863 RESID 32 (G): N 114.247 114.247 115.385 -1.138 RESID 32 (G): C 171.545 171.545 174.286 -2.741 RESID 32 (G): CA 48.711 48.711 46.079 2.632 RESID 33 (L): N 125.458 125.458 116.425 9.033 RESID 33 (L): C 173.806 173.806 175.011 -1.205 RESID 33 (L): CA 54.124 54.124 53.766 0.358 RESID 33 (L): CB 45.854 45.854 42.914 2.940 RESID 34 (M): N 126.372 126.372 121.026 5.346 RESID 34 (M): C 173.609 173.609 175.093 -1.484 RESID 34 (M): CA 53.644 53.644 55.032 -1.387 RESID 34 (M): CB 37.230 37.230 34.459 2.771 RESID 35 (V): N 125.387 125.387 123.462 1.925 RESID 35 (V): C 176.204 176.204 176.769 -0.565 RESID 35 (V): CA 58.717 58.717 62.189 -3.472 RESID 35 (V): CB 36.067 36.067 32.448 3.619 RESID 36 (G): N 117.182 117.182 114.130 3.052 RESID 36 (G): C 173.838 173.838 174.604 -0.766 RESID 36 (G): CA 48.353 48.353 45.244 3.109 RESID 37 (G): N 105.656 105.656 106.334 -0.678 RESID 37 (G): C 169.824 169.824 172.906 -3.082 RESID 37 (G): CA 44.974 44.974 44.349 0.625 RESID 38 (V): N 118.585 118.585 119.392 -0.807 RESID 38 (V): C 172.917 172.917 175.154 -2.237 RESID 38 (V): CA 60.545 60.545 61.123 -0.578 RESID 38 (V): CB 36.733 36.733 33.634 3.099 N HA C CA CB H RESID 3 (E): 0.031 ----- 0.162 4.445 -0.613 ----- RESID 4 (F): -3.125 ----- 1.190 0.084 1.297 ----- RESID 5 (R): 5.196 ----- -2.241 -0.780 3.158 ----- RESID 6 (H): 2.597 ----- -2.428 -5.092 1.400 ----- RESID 7 (D): 2.347 ----- -0.984 -1.544 0.190 ----- RESID 8 (S): -2.329 ----- -0.047 -2.691 0.704 ----- RESID 9 (G): 0.935 ----- -0.547 0.667 ----- ----- RESID 10 (Y): 6.929 ----- -1.466 0.163 1.636 ----- RESID 11 (E): 3.857 ----- ----- -1.292 2.103 ----- RESID 12 (V): 2.096 ----- 0.727 -1.637 0.329 ----- RESID 13 (H): 1.362 ----- -0.942 -5.150 2.349 ----- RESID 14 (H): -5.058 ----- -1.068 -0.720 1.128 ----- RESID 15 (Q): -13.780 ----- 0.282 -0.689 2.524 ----- RESID 16 (K): -4.211 ----- -1.062 -0.855 3.288 ----- RESID 17 (L): 2.038 ----- -0.492 0.600 2.578 ----- RESID 18 (V): -0.441 ----- -2.813 0.572 2.284 ----- RESID 19 (F): 2.174 ----- -1.399 -0.483 2.902 ----- RESID 20 (F): -0.933 ----- -3.762 0.511 -4.411 ----- RESID 21 (A): -7.782 ----- 0.013 -3.211 3.563 ----- RESID 22 (D): -3.563 ----- ----- 0.398 -1.034 ----- RESID 23 (V): -1.556 ----- 0.088 -2.984 2.124 ----- RESID 24 (G): 2.338 ----- 1.035 2.611 ----- ----- RESID 25 (S): 0.534 ----- -1.520 -0.859 1.808 ----- RESID 26 (N): 2.320 ----- -0.248 -0.307 2.222 ----- RESID 27 (K): -2.415 ----- -2.766 -0.622 5.593 ----- RESID 28 (G): 0.674 ----- -2.365 -0.342 ----- ----- RESID 29 (A): 5.484 ----- -1.747 -1.747 0.866 ----- RESID 30 (I): 0.526 ----- -0.825 -3.557 -1.278 ----- RESID 31 (I): -0.980 ----- -0.474 -2.292 0.863 ----- RESID 32 (G): -1.138 ----- -2.741 2.632 ----- ----- RESID 33 (L): 9.033 ----- -1.205 0.358 2.940 ----- RESID 34 (M): 5.346 ----- -1.484 -1.387 2.771 ----- RESID 35 (V): 1.925 ----- -0.565 -3.472 3.619 ----- RESID 36 (G): 3.052 ----- -0.766 3.109 ----- ----- RESID 37 (G): -0.678 ----- -3.082 0.625 ----- ----- RESID 38 (V): -0.807 ----- -2.237 -0.578 3.099 ----- DATA CS_STAT_INFO N RMS: 4.344 ppm Count: 37 Average Difference: -0.082 +/- 4.403 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.622 ppm Count: 35 Average Difference: 1.109 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 2.144 ppm Count: 37 Average Difference: 0.687 +/- 2.059 ppm DATA CS_STAT_INFO CB RMS: 2.530 ppm Count: 31 Average Difference: -1.496 +/- 2.074 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.264 -8.250 RESID 2 (A): C 177.737 177.737 177.825 -0.088 RESID 2 (A): CA 51.880 51.880 51.731 0.149 RESID 2 (A): CB 15.692 15.692 19.274 -3.582 RESID 3 (E): N 121.987 121.987 120.649 1.338 RESID 3 (E): C 176.622 176.622 176.323 0.299 RESID 3 (E): CA 62.504 62.504 58.594 3.910 RESID 3 (E): CB 29.623 29.623 30.101 -0.478 RESID 4 (F): N 114.820 114.820 117.480 -2.660 RESID 4 (F): C 175.867 175.867 174.934 0.933 RESID 4 (F): CA 57.984 57.984 58.081 -0.097 RESID 4 (F): CB 41.700 41.700 40.737 0.963 RESID 5 (R): N 132.201 132.201 126.773 5.428 RESID 5 (R): C 173.318 173.318 175.114 -1.796 RESID 5 (R): CA 54.636 54.636 55.735 -1.099 RESID 5 (R): CB 33.723 33.723 31.470 2.253 RESID 6 (H): N 126.106 126.106 123.121 2.985 RESID 6 (H): C 171.847 171.847 174.674 -2.827 RESID 6 (H): CA 51.169 51.169 55.998 -4.829 RESID 6 (H): CB 32.337 32.337 30.896 1.441 RESID 7 (D): N 129.834 129.834 125.700 4.134 RESID 7 (D): C 173.950 173.950 174.852 -0.902 RESID 7 (D): CA 52.423 52.423 54.048 -1.625 RESID 7 (D): CB 42.024 42.024 41.103 0.921 RESID 8 (S): N 116.727 116.727 117.369 -0.642 RESID 8 (S): C 175.357 175.357 174.731 0.626 RESID 8 (S): CA 55.033 55.033 57.777 -2.744 RESID 8 (S): CB 66.184 66.184 64.247 1.937 RESID 9 (G): N 112.188 112.188 109.801 2.387 RESID 9 (G): C 173.834 173.834 172.880 0.954 RESID 9 (G): CA 47.196 47.196 45.504 1.692 RESID 10 (Y): N 126.552 126.552 119.947 6.605 RESID 10 (Y): C 172.647 172.647 174.041 -1.394 RESID 10 (Y): CA 58.031 58.031 57.159 0.872 RESID 10 (Y): CB 42.069 42.069 40.608 1.460 RESID 11 (E): N 130.897 130.897 127.621 3.276 RESID 11 (E): CA 54.828 54.828 55.739 -0.911 RESID 11 (E): CB 32.332 32.332 30.910 1.423 RESID 12 (V): N 126.150 126.150 124.449 1.701 RESID 12 (V): C 175.777 175.777 174.886 0.891 RESID 12 (V): CA 60.552 60.552 61.931 -1.379 RESID 12 (V): CB 34.866 34.866 33.223 1.643 RESID 13 (H): N 125.956 125.956 126.162 -0.206 RESID 13 (H): C 173.570 173.570 174.576 -1.006 RESID 13 (H): CA 50.444 50.444 55.570 -5.126 RESID 13 (H): CB 33.390 33.390 31.250 2.140 RESID 14 (H): N 118.068 118.068 122.942 -4.874 RESID 14 (H): C 173.557 173.557 174.582 -1.025 RESID 14 (H): CA 54.898 54.898 55.651 -0.753 RESID 14 (H): CB 31.969 31.969 31.010 0.959 RESID 15 (Q): N 108.832 108.832 122.325 -13.493 RESID 15 (Q): C 175.161 175.161 175.005 0.156 RESID 15 (Q): CA 54.735 54.735 55.310 -0.575 RESID 15 (Q): CB 33.033 33.033 30.392 2.641 RESID 16 (K): N 120.134 120.134 123.962 -3.828 RESID 16 (K): C 174.135 174.135 175.295 -1.160 RESID 16 (K): CA 55.161 55.161 56.073 -0.912 RESID 16 (K): CB 36.677 36.677 33.405 3.272 RESID 17 (L): N 128.053 128.053 125.797 2.256 RESID 17 (L): C 174.949 174.949 175.603 -0.654 RESID 17 (L): CA 54.624 54.624 54.148 0.476 RESID 17 (L): CB 44.696 44.696 42.061 2.635 RESID 18 (V): N 123.642 123.642 123.587 0.055 RESID 18 (V): C 172.776 172.776 175.497 -2.721 RESID 18 (V): CA 61.757 61.757 61.543 0.214 RESID 18 (V): CB 33.817 33.817 32.272 1.545 RESID 19 (F): N 129.487 129.487 126.730 2.757 RESID 19 (F): C 174.192 174.192 175.670 -1.478 RESID 19 (F): CA 55.575 55.575 55.960 -0.385 RESID 19 (F): CB 42.431 42.431 39.708 2.724 RESID 20 (F): N 117.543 117.543 117.967 -0.424 RESID 20 (F): C 170.932 170.932 174.697 -3.765 RESID 20 (F): CA 58.679 58.679 58.213 0.466 RESID 20 (F): CB 32.923 32.923 37.363 -4.440 RESID 21 (A): N 115.079 115.079 122.203 -7.124 RESID 21 (A): C 177.230 177.230 177.238 -0.008 RESID 21 (A): CA 48.992 48.992 52.313 -3.321 RESID 21 (A): CB 23.188 23.188 19.855 3.333 RESID 22 (D): N 118.083 118.083 121.324 -3.241 RESID 22 (D): CA 55.469 55.469 55.130 0.339 RESID 22 (D): CB 39.067 39.067 39.886 -0.819 RESID 23 (V): N 118.167 118.167 118.917 -0.750 RESID 23 (V): C 177.102 177.102 176.995 0.107 RESID 23 (V): CA 58.358 58.358 60.751 -2.393 RESID 23 (V): CB 36.811 36.811 34.652 2.159 RESID 24 (G): N 116.706 116.706 114.047 2.659 RESID 24 (G): C 175.652 175.652 174.767 0.885 RESID 24 (G): CA 48.862 48.862 45.762 3.100 RESID 25 (S): N 114.116 114.116 113.570 0.546 RESID 25 (S): C 171.430 171.430 173.138 -1.708 RESID 25 (S): CA 57.801 57.801 58.232 -0.431 RESID 25 (S): CB 66.227 66.227 64.639 1.588 RESID 26 (N): N 124.399 124.399 120.917 3.482 RESID 26 (N): C 174.397 174.397 174.215 0.182 RESID 26 (N): CA 52.749 52.749 53.065 -0.316 RESID 26 (N): CB 40.826 40.826 39.038 1.788 RESID 27 (K): N 119.929 119.929 124.036 -4.107 RESID 27 (K): C 174.254 174.254 176.766 -2.512 RESID 27 (K): CA 54.790 54.790 55.685 -0.895 RESID 27 (K): CB 39.371 39.371 34.380 4.990 RESID 28 (G): N 110.364 110.364 110.477 -0.113 RESID 28 (G): C 170.924 170.924 173.767 -2.843 RESID 28 (G): CA 44.986 44.986 45.360 -0.374 RESID 29 (A): N 131.126 131.126 126.044 5.082 RESID 29 (A): C 174.741 174.741 176.460 -1.719 RESID 29 (A): CA 50.157 50.157 51.690 -1.532 RESID 29 (A): CB 20.182 20.182 19.576 0.606 RESID 30 (I): N 124.057 124.057 122.788 1.269 RESID 30 (I): C 174.412 174.412 175.175 -0.763 RESID 30 (I): CA 57.752 57.752 61.293 -3.541 RESID 30 (I): CB 38.797 38.797 40.176 -1.379 RESID 31 (I): N 125.346 125.346 125.722 -0.376 RESID 31 (I): C 175.726 175.726 176.156 -0.430 RESID 31 (I): CA 58.438 58.438 60.732 -2.294 RESID 31 (I): CB 41.749 41.749 40.850 0.899 RESID 32 (G): N 114.247 114.247 115.527 -1.280 RESID 32 (G): C 171.545 171.545 174.288 -2.743 RESID 32 (G): CA 48.711 48.711 46.047 2.664 RESID 33 (L): N 125.458 125.458 116.622 8.836 RESID 33 (L): C 173.806 173.806 175.195 -1.389 RESID 33 (L): CA 54.124 54.124 53.758 0.366 RESID 33 (L): CB 45.854 45.854 42.891 2.963 RESID 34 (M): N 126.372 126.372 121.727 4.645 RESID 34 (M): C 173.609 173.609 175.216 -1.607 RESID 34 (M): CA 53.644 53.644 54.912 -1.268 RESID 34 (M): CB 37.230 37.230 34.214 3.016 RESID 35 (V): N 125.387 125.387 123.702 1.685 RESID 35 (V): C 176.204 176.204 177.301 -1.097 RESID 35 (V): CA 58.717 58.717 61.279 -2.562 RESID 35 (V): CB 36.067 36.067 31.353 4.714 RESID 36 (G): N 117.182 117.182 118.662 -1.480 RESID 36 (G): C 173.838 173.838 174.858 -1.020 RESID 36 (G): CA 48.353 48.353 45.150 3.203 RESID 37 (G): N 105.656 105.656 110.247 -4.591 RESID 37 (G): C 169.824 169.824 173.043 -3.219 RESID 37 (G): CA 44.974 44.974 45.069 -0.095 RESID 38 (V): N 118.585 118.585 121.344 -2.759 RESID 38 (V): C 172.917 172.917 175.212 -2.295 RESID 38 (V): CA 60.545 60.545 61.060 -0.515 RESID 38 (V): CB 36.733 36.733 35.261 1.472 N HA C CA CB H RESID 3 (E): 1.338 ----- 0.299 3.910 -0.478 ----- RESID 4 (F): -2.660 ----- 0.933 -0.097 0.963 ----- RESID 5 (R): 5.428 ----- -1.796 -1.099 2.253 ----- RESID 6 (H): 2.985 ----- -2.827 -4.829 1.441 ----- RESID 7 (D): 4.134 ----- -0.902 -1.625 0.921 ----- RESID 8 (S): -0.642 ----- 0.626 -2.744 1.937 ----- RESID 9 (G): 2.387 ----- 0.954 1.692 ----- ----- RESID 10 (Y): 6.605 ----- -1.394 0.872 1.460 ----- RESID 11 (E): 3.276 ----- ----- -0.911 1.423 ----- RESID 12 (V): 1.701 ----- 0.891 -1.379 1.643 ----- RESID 13 (H): -0.206 ----- -1.006 -5.126 2.140 ----- RESID 14 (H): -4.874 ----- -1.025 -0.753 0.959 ----- RESID 15 (Q): -13.493 ----- 0.156 -0.575 2.641 ----- RESID 16 (K): -3.828 ----- -1.160 -0.912 3.272 ----- RESID 17 (L): 2.256 ----- -0.654 0.476 2.635 ----- RESID 18 (V): 0.055 ----- -2.721 0.214 1.545 ----- RESID 19 (F): 2.757 ----- -1.478 -0.385 2.724 ----- RESID 20 (F): -0.424 ----- -3.765 0.466 -4.440 ----- RESID 21 (A): -7.124 ----- -0.008 -3.321 3.333 ----- RESID 22 (D): -3.241 ----- ----- 0.339 -0.819 ----- RESID 23 (V): -0.750 ----- 0.107 -2.393 2.159 ----- RESID 24 (G): 2.659 ----- 0.885 3.100 ----- ----- RESID 25 (S): 0.546 ----- -1.708 -0.431 1.588 ----- RESID 26 (N): 3.482 ----- 0.182 -0.316 1.788 ----- RESID 27 (K): -4.107 ----- -2.512 -0.895 4.990 ----- RESID 28 (G): -0.113 ----- -2.843 -0.374 ----- ----- RESID 29 (A): 5.082 ----- -1.719 -1.532 0.606 ----- RESID 30 (I): 1.269 ----- -0.763 -3.541 -1.379 ----- RESID 31 (I): -0.376 ----- -0.430 -2.294 0.899 ----- RESID 32 (G): -1.280 ----- -2.743 2.664 ----- ----- RESID 33 (L): 8.836 ----- -1.389 0.366 2.963 ----- RESID 34 (M): 4.645 ----- -1.607 -1.268 3.016 ----- RESID 35 (V): 1.685 ----- -1.097 -2.562 4.714 ----- RESID 36 (G): -1.480 ----- -1.020 3.203 ----- ----- RESID 37 (G): -4.591 ----- -3.219 -0.095 ----- ----- RESID 38 (V): -2.759 ----- -2.295 -0.515 1.472 ----- DATA CS_STAT_INFO N RMS: 4.318 ppm Count: 37 Average Difference: -0.025 +/- 4.378 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.660 ppm Count: 35 Average Difference: 1.061 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 2.072 ppm Count: 37 Average Difference: 0.609 +/- 2.008 ppm DATA CS_STAT_INFO CB RMS: 2.441 ppm Count: 31 Average Difference: -1.445 +/- 1.999 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 126.682 -8.668 RESID 2 (A): C 177.737 177.737 177.881 -0.144 RESID 2 (A): CA 51.880 51.880 51.557 0.323 RESID 2 (A): CB 15.692 15.692 19.285 -3.592 RESID 3 (E): N 121.987 121.987 122.696 -0.709 RESID 3 (E): C 176.622 176.622 176.510 0.112 RESID 3 (E): CA 62.504 62.504 58.305 4.199 RESID 3 (E): CB 29.623 29.623 30.191 -0.568 RESID 4 (F): N 114.820 114.820 117.762 -2.942 RESID 4 (F): C 175.867 175.867 175.176 0.691 RESID 4 (F): CA 57.984 57.984 58.034 -0.050 RESID 4 (F): CB 41.700 41.700 40.633 1.067 RESID 5 (R): N 132.201 132.201 126.727 5.474 RESID 5 (R): C 173.318 173.318 175.093 -1.775 RESID 5 (R): CA 54.636 54.636 55.873 -1.237 RESID 5 (R): CB 33.723 33.723 31.226 2.497 RESID 6 (H): N 126.106 126.106 123.551 2.555 RESID 6 (H): C 171.847 171.847 174.231 -2.384 RESID 6 (H): CA 51.169 51.169 56.161 -4.992 RESID 6 (H): CB 32.337 32.337 30.920 1.417 RESID 7 (D): N 129.834 129.834 126.955 2.879 RESID 7 (D): C 173.950 173.950 175.285 -1.335 RESID 7 (D): CA 52.423 52.423 54.160 -1.737 RESID 7 (D): CB 42.024 42.024 41.189 0.835 RESID 8 (S): N 116.727 116.727 116.653 0.074 RESID 8 (S): C 175.357 175.357 175.055 0.302 RESID 8 (S): CA 55.033 55.033 57.967 -2.933 RESID 8 (S): CB 66.184 66.184 64.955 1.229 RESID 9 (G): N 112.188 112.188 109.001 3.187 RESID 9 (G): C 173.834 173.834 173.676 0.158 RESID 9 (G): CA 47.196 47.196 45.864 1.332 RESID 10 (Y): N 126.552 126.552 119.318 7.234 RESID 10 (Y): C 172.647 172.647 174.303 -1.656 RESID 10 (Y): CA 58.031 58.031 57.520 0.511 RESID 10 (Y): CB 42.069 42.069 40.541 1.528 RESID 11 (E): N 130.897 130.897 124.895 6.002 RESID 11 (E): CA 54.828 54.828 56.132 -1.304 RESID 11 (E): CB 32.332 32.332 29.888 2.444 RESID 12 (V): N 126.150 126.150 125.211 0.939 RESID 12 (V): C 175.777 175.777 175.172 0.605 RESID 12 (V): CA 60.552 60.552 62.096 -1.544 RESID 12 (V): CB 34.866 34.866 32.885 1.981 RESID 13 (H): N 125.956 125.956 125.515 0.441 RESID 13 (H): C 173.570 173.570 174.605 -1.035 RESID 13 (H): CA 50.444 50.444 55.306 -4.862 RESID 13 (H): CB 33.390 33.390 30.732 2.658 RESID 14 (H): N 118.068 118.068 123.229 -5.161 RESID 14 (H): C 173.557 173.557 174.504 -0.947 RESID 14 (H): CA 54.898 54.898 55.625 -0.727 RESID 14 (H): CB 31.969 31.969 30.970 0.999 RESID 15 (Q): N 108.832 108.832 123.282 -14.450 RESID 15 (Q): C 175.161 175.161 175.123 0.038 RESID 15 (Q): CA 54.735 54.735 55.317 -0.582 RESID 15 (Q): CB 33.033 33.033 30.372 2.661 RESID 16 (K): N 120.134 120.134 124.740 -4.606 RESID 16 (K): C 174.135 174.135 175.210 -1.075 RESID 16 (K): CA 55.161 55.161 56.347 -1.186 RESID 16 (K): CB 36.677 36.677 33.255 3.421 RESID 17 (L): N 128.053 128.053 126.330 1.723 RESID 17 (L): C 174.949 174.949 175.763 -0.814 RESID 17 (L): CA 54.624 54.624 54.226 0.398 RESID 17 (L): CB 44.696 44.696 42.603 2.093 RESID 18 (V): N 123.642 123.642 124.319 -0.677 RESID 18 (V): C 172.776 172.776 175.303 -2.527 RESID 18 (V): CA 61.757 61.757 61.951 -0.194 RESID 18 (V): CB 33.817 33.817 32.339 1.478 RESID 19 (F): N 129.487 129.487 127.924 1.563 RESID 19 (F): C 174.192 174.192 175.300 -1.108 RESID 19 (F): CA 55.575 55.575 55.881 -0.306 RESID 19 (F): CB 42.431 42.431 38.514 3.917 RESID 20 (F): N 117.543 117.543 123.097 -5.554 RESID 20 (F): C 170.932 170.932 174.543 -3.611 RESID 20 (F): CA 58.679 58.679 58.243 0.436 RESID 20 (F): CB 32.923 32.923 38.401 -5.478 RESID 21 (A): N 115.079 115.079 125.352 -10.273 RESID 21 (A): C 177.230 177.230 176.630 0.600 RESID 21 (A): CA 48.992 48.992 51.716 -2.724 RESID 21 (A): CB 23.188 23.188 20.500 2.688 RESID 22 (D): N 118.083 118.083 120.928 -2.845 RESID 22 (D): CA 55.469 55.469 54.916 0.553 RESID 22 (D): CB 39.067 39.067 39.857 -0.790 RESID 23 (V): N 118.167 118.167 119.490 -1.323 RESID 23 (V): C 177.102 177.102 176.830 0.272 RESID 23 (V): CA 58.358 58.358 61.379 -3.021 RESID 23 (V): CB 36.811 36.811 34.049 2.762 RESID 24 (G): N 116.706 116.706 114.986 1.720 RESID 24 (G): C 175.652 175.652 174.522 1.130 RESID 24 (G): CA 48.862 48.862 45.795 3.067 RESID 25 (S): N 114.116 114.116 114.689 -0.573 RESID 25 (S): C 171.430 171.430 173.302 -1.872 RESID 25 (S): CA 57.801 57.801 58.310 -0.509 RESID 25 (S): CB 66.227 66.227 65.247 0.980 RESID 26 (N): N 124.399 124.399 122.403 1.996 RESID 26 (N): C 174.397 174.397 174.559 -0.162 RESID 26 (N): CA 52.749 52.749 53.382 -0.633 RESID 26 (N): CB 40.826 40.826 39.470 1.356 RESID 27 (K): N 119.929 119.929 122.819 -2.890 RESID 27 (K): C 174.254 174.254 177.009 -2.755 RESID 27 (K): CA 54.790 54.790 55.677 -0.887 RESID 27 (K): CB 39.371 39.371 33.498 5.873 RESID 28 (G): N 110.364 110.364 108.871 1.493 RESID 28 (G): C 170.924 170.924 173.196 -2.272 RESID 28 (G): CA 44.986 44.986 45.147 -0.161 RESID 29 (A): N 131.126 131.126 126.174 4.952 RESID 29 (A): C 174.741 174.741 176.469 -1.728 RESID 29 (A): CA 50.157 50.157 51.458 -1.300 RESID 29 (A): CB 20.182 20.182 19.511 0.671 RESID 30 (I): N 124.057 124.057 121.335 2.722 RESID 30 (I): C 174.412 174.412 174.259 0.153 RESID 30 (I): CA 57.752 57.752 60.428 -2.676 RESID 30 (I): CB 38.797 38.797 37.861 0.936 RESID 31 (I): N 125.346 125.346 125.385 -0.039 RESID 31 (I): C 175.726 175.726 176.194 -0.468 RESID 31 (I): CA 58.438 58.438 60.295 -1.857 RESID 31 (I): CB 41.749 41.749 40.342 1.407 RESID 32 (G): N 114.247 114.247 115.417 -1.170 RESID 32 (G): C 171.545 171.545 174.497 -2.952 RESID 32 (G): CA 48.711 48.711 46.623 2.088 RESID 33 (L): N 125.458 125.458 116.415 9.043 RESID 33 (L): C 173.806 173.806 175.030 -1.224 RESID 33 (L): CA 54.124 54.124 54.034 0.090 RESID 33 (L): CB 45.854 45.854 42.884 2.970 RESID 34 (M): N 126.372 126.372 121.680 4.692 RESID 34 (M): C 173.609 173.609 174.838 -1.229 RESID 34 (M): CA 53.644 53.644 55.156 -1.512 RESID 34 (M): CB 37.230 37.230 33.755 3.475 RESID 35 (V): N 125.387 125.387 124.318 1.069 RESID 35 (V): C 176.204 176.204 176.469 -0.265 RESID 35 (V): CA 58.717 58.717 62.682 -3.965 RESID 35 (V): CB 36.067 36.067 32.566 3.501 RESID 36 (G): N 117.182 117.182 113.937 3.245 RESID 36 (G): C 173.838 173.838 174.404 -0.566 RESID 36 (G): CA 48.353 48.353 44.864 3.490 RESID 37 (G): N 105.656 105.656 107.565 -1.909 RESID 37 (G): C 169.824 169.824 173.173 -3.349 RESID 37 (G): CA 44.974 44.974 44.281 0.693 RESID 38 (V): N 118.585 118.585 119.352 -0.767 RESID 38 (V): C 172.917 172.917 176.135 -3.218 RESID 38 (V): CA 60.545 60.545 60.729 -0.184 RESID 38 (V): CB 36.733 36.733 34.568 2.165 N HA C CA CB H RESID 3 (E): -0.709 ----- 0.112 4.199 -0.568 ----- RESID 4 (F): -2.942 ----- 0.691 -0.050 1.067 ----- RESID 5 (R): 5.474 ----- -1.775 -1.237 2.497 ----- RESID 6 (H): 2.555 ----- -2.384 -4.992 1.417 ----- RESID 7 (D): 2.879 ----- -1.335 -1.737 0.835 ----- RESID 8 (S): 0.074 ----- 0.302 -2.933 1.229 ----- RESID 9 (G): 3.187 ----- 0.158 1.332 ----- ----- RESID 10 (Y): 7.234 ----- -1.656 0.511 1.528 ----- RESID 11 (E): 6.002 ----- ----- -1.304 2.444 ----- RESID 12 (V): 0.939 ----- 0.605 -1.544 1.981 ----- RESID 13 (H): 0.441 ----- -1.035 -4.862 2.658 ----- RESID 14 (H): -5.161 ----- -0.947 -0.727 0.999 ----- RESID 15 (Q): -14.450 ----- 0.038 -0.582 2.661 ----- RESID 16 (K): -4.606 ----- -1.075 -1.186 3.421 ----- RESID 17 (L): 1.723 ----- -0.814 0.398 2.093 ----- RESID 18 (V): -0.677 ----- -2.527 -0.194 1.478 ----- RESID 19 (F): 1.563 ----- -1.108 -0.306 3.917 ----- RESID 20 (F): -5.554 ----- -3.611 0.436 -5.478 ----- RESID 21 (A): -10.273 ----- 0.600 -2.724 2.688 ----- RESID 22 (D): -2.845 ----- ----- 0.553 -0.790 ----- RESID 23 (V): -1.323 ----- 0.272 -3.021 2.762 ----- RESID 24 (G): 1.720 ----- 1.130 3.067 ----- ----- RESID 25 (S): -0.573 ----- -1.872 -0.509 0.980 ----- RESID 26 (N): 1.996 ----- -0.162 -0.633 1.356 ----- RESID 27 (K): -2.890 ----- -2.755 -0.887 5.873 ----- RESID 28 (G): 1.493 ----- -2.272 -0.161 ----- ----- RESID 29 (A): 4.952 ----- -1.728 -1.300 0.671 ----- RESID 30 (I): 2.722 ----- 0.153 -2.676 0.936 ----- RESID 31 (I): -0.039 ----- -0.468 -1.857 1.407 ----- RESID 32 (G): -1.170 ----- -2.952 2.088 ----- ----- RESID 33 (L): 9.043 ----- -1.224 0.090 2.970 ----- RESID 34 (M): 4.692 ----- -1.229 -1.512 3.475 ----- RESID 35 (V): 1.069 ----- -0.265 -3.965 3.501 ----- RESID 36 (G): 3.245 ----- -0.566 3.490 ----- ----- RESID 37 (G): -1.909 ----- -3.349 0.693 ----- ----- RESID 38 (V): -0.767 ----- -3.218 -0.184 2.165 ----- DATA CS_STAT_INFO N RMS: 4.674 ppm Count: 37 Average Difference: 0.042 +/- 4.738 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.636 ppm Count: 35 Average Difference: 1.040 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 2.102 ppm Count: 37 Average Difference: 0.646 +/- 2.027 ppm DATA CS_STAT_INFO CB RMS: 2.601 ppm Count: 31 Average Difference: -1.567 +/- 2.110 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.014 118.014 125.326 -7.312 RESID 2 (A): C 177.737 177.737 177.743 -0.006 RESID 2 (A): CA 51.880 51.880 52.050 -0.170 RESID 2 (A): CB 15.692 15.692 20.320 -4.628 RESID 3 (E): N 121.987 121.987 122.596 -0.609 RESID 3 (E): C 176.622 176.622 176.296 0.326 RESID 3 (E): CA 62.504 62.504 57.885 4.619 RESID 3 (E): CB 29.623 29.623 30.193 -0.570 RESID 4 (F): N 114.820 114.820 117.806 -2.986 RESID 4 (F): C 175.867 175.867 174.934 0.933 RESID 4 (F): CA 57.984 57.984 58.047 -0.063 RESID 4 (F): CB 41.700 41.700 40.714 0.986 RESID 5 (R): N 132.201 132.201 126.078 6.123 RESID 5 (R): C 173.318 173.318 175.254 -1.936 RESID 5 (R): CA 54.636 54.636 56.002 -1.366 RESID 5 (R): CB 33.723 33.723 31.510 2.213 RESID 6 (H): N 126.106 126.106 123.952 2.154 RESID 6 (H): C 171.847 171.847 174.218 -2.371 RESID 6 (H): CA 51.169 51.169 56.186 -5.017 RESID 6 (H): CB 32.337 32.337 30.901 1.437 RESID 7 (D): N 129.834 129.834 126.355 3.479 RESID 7 (D): C 173.950 173.950 175.048 -1.098 RESID 7 (D): CA 52.423 52.423 53.647 -1.224 RESID 7 (D): CB 42.024 42.024 40.651 1.373 RESID 8 (S): N 116.727 116.727 117.417 -0.690 RESID 8 (S): C 175.357 175.357 174.857 0.500 RESID 8 (S): CA 55.033 55.033 57.625 -2.592 RESID 8 (S): CB 66.184 66.184 65.332 0.852 RESID 9 (G): N 112.188 112.188 108.700 3.488 RESID 9 (G): C 173.834 173.834 173.110 0.724 RESID 9 (G): CA 47.196 47.196 45.690 1.506 RESID 10 (Y): N 126.552 126.552 119.055 7.497 RESID 10 (Y): C 172.647 172.647 174.039 -1.392 RESID 10 (Y): CA 58.031 58.031 56.943 1.088 RESID 10 (Y): CB 42.069 42.069 40.946 1.123 RESID 11 (E): N 130.897 130.897 126.867 4.030 RESID 11 (E): CA 54.828 54.828 56.034 -1.206 RESID 11 (E): CB 32.332 32.332 30.087 2.245 RESID 12 (V): N 126.150 126.150 125.334 0.816 RESID 12 (V): C 175.777 175.777 174.836 0.941 RESID 12 (V): CA 60.552 60.552 62.148 -1.596 RESID 12 (V): CB 34.866 34.866 32.922 1.944 RESID 13 (H): N 125.956 125.956 124.462 1.494 RESID 13 (H): C 173.570 173.570 174.503 -0.933 RESID 13 (H): CA 50.444 50.444 55.314 -4.870 RESID 13 (H): CB 33.390 33.390 32.000 1.390 RESID 14 (H): N 118.068 118.068 122.112 -4.044 RESID 14 (H): C 173.557 173.557 174.373 -0.816 RESID 14 (H): CA 54.898 54.898 56.007 -1.109 RESID 14 (H): CB 31.969 31.969 30.984 0.985 RESID 15 (Q): N 108.832 108.832 122.618 -13.786 RESID 15 (Q): C 175.161 175.161 174.971 0.190 RESID 15 (Q): CA 54.735 54.735 55.342 -0.607 RESID 15 (Q): CB 33.033 33.033 30.463 2.570 RESID 16 (K): N 120.134 120.134 124.382 -4.248 RESID 16 (K): C 174.135 174.135 175.206 -1.071 RESID 16 (K): CA 55.161 55.161 56.102 -0.941 RESID 16 (K): CB 36.677 36.677 33.456 3.221 RESID 17 (L): N 128.053 128.053 125.709 2.344 RESID 17 (L): C 174.949 174.949 175.489 -0.540 RESID 17 (L): CA 54.624 54.624 53.964 0.660 RESID 17 (L): CB 44.696 44.696 41.798 2.898 RESID 18 (V): N 123.642 123.642 124.350 -0.708 RESID 18 (V): C 172.776 172.776 175.408 -2.632 RESID 18 (V): CA 61.757 61.757 61.658 0.099 RESID 18 (V): CB 33.817 33.817 32.422 1.395 RESID 19 (F): N 129.487 129.487 127.785 1.702 RESID 19 (F): C 174.192 174.192 174.998 -0.806 RESID 19 (F): CA 55.575 55.575 55.259 0.316 RESID 19 (F): CB 42.431 42.431 38.162 4.269 RESID 20 (F): N 117.543 117.543 120.303 -2.760 RESID 20 (F): C 170.932 170.932 173.941 -3.009 RESID 20 (F): CA 58.679 58.679 57.675 1.004 RESID 20 (F): CB 32.923 32.923 37.522 -4.599 RESID 21 (A): N 115.079 115.079 126.646 -11.567 RESID 21 (A): C 177.230 177.230 177.316 -0.086 RESID 21 (A): CA 48.992 48.992 51.431 -2.439 RESID 21 (A): CB 23.188 23.188 20.692 2.496 RESID 22 (D): N 118.083 118.083 119.903 -1.820 RESID 22 (D): CA 55.469 55.469 54.643 0.826 RESID 22 (D): CB 39.067 39.067 40.553 -1.486 RESID 23 (V): N 118.167 118.167 120.046 -1.879 RESID 23 (V): C 177.102 177.102 176.944 0.158 RESID 23 (V): CA 58.358 58.358 61.272 -2.913 RESID 23 (V): CB 36.811 36.811 34.074 2.737 RESID 24 (G): N 116.706 116.706 114.491 2.215 RESID 24 (G): C 175.652 175.652 174.518 1.134 RESID 24 (G): CA 48.862 48.862 45.943 2.919 RESID 25 (S): N 114.116 114.116 115.117 -1.001 RESID 25 (S): C 171.430 171.430 173.173 -1.743 RESID 25 (S): CA 57.801 57.801 57.864 -0.063 RESID 25 (S): CB 66.227 66.227 64.984 1.244 RESID 26 (N): N 124.399 124.399 122.720 1.679 RESID 26 (N): C 174.397 174.397 174.466 -0.069 RESID 26 (N): CA 52.749 52.749 53.067 -0.318 RESID 26 (N): CB 40.826 40.826 39.067 1.759 RESID 27 (K): N 119.929 119.929 124.157 -4.228 RESID 27 (K): C 174.254 174.254 176.883 -2.629 RESID 27 (K): CA 54.790 54.790 55.701 -0.911 RESID 27 (K): CB 39.371 39.371 34.367 5.004 RESID 28 (G): N 110.364 110.364 110.394 -0.030 RESID 28 (G): C 170.924 170.924 173.616 -2.692 RESID 28 (G): CA 44.986 44.986 45.065 -0.079 RESID 29 (A): N 131.126 131.126 126.013 5.113 RESID 29 (A): C 174.741 174.741 176.748 -2.007 RESID 29 (A): CA 50.157 50.157 51.302 -1.145 RESID 29 (A): CB 20.182 20.182 19.448 0.734 RESID 30 (I): N 124.057 124.057 121.995 2.062 RESID 30 (I): C 174.412 174.412 174.022 0.390 RESID 30 (I): CA 57.752 57.752 59.953 -2.200 RESID 30 (I): CB 38.797 38.797 36.909 1.888 RESID 31 (I): N 125.346 125.346 125.394 -0.048 RESID 31 (I): C 175.726 175.726 175.777 -0.051 RESID 31 (I): CA 58.438 58.438 60.292 -1.854 RESID 31 (I): CB 41.749 41.749 40.130 1.619 RESID 32 (G): N 114.247 114.247 115.309 -1.062 RESID 32 (G): C 171.545 171.545 174.417 -2.872 RESID 32 (G): CA 48.711 48.711 46.440 2.271 RESID 33 (L): N 125.458 125.458 116.673 8.785 RESID 33 (L): C 173.806 173.806 175.070 -1.264 RESID 33 (L): CA 54.124 54.124 54.041 0.083 RESID 33 (L): CB 45.854 45.854 43.076 2.778 RESID 34 (M): N 126.372 126.372 121.515 4.857 RESID 34 (M): C 173.609 173.609 175.083 -1.474 RESID 34 (M): CA 53.644 53.644 55.350 -1.706 RESID 34 (M): CB 37.230 37.230 34.179 3.051 RESID 35 (V): N 125.387 125.387 123.533 1.854 RESID 35 (V): C 176.204 176.204 176.607 -0.403 RESID 35 (V): CA 58.717 58.717 62.517 -3.800 RESID 35 (V): CB 36.067 36.067 32.426 3.641 RESID 36 (G): N 117.182 117.182 114.011 3.171 RESID 36 (G): C 173.838 173.838 175.002 -1.164 RESID 36 (G): CA 48.353 48.353 44.699 3.654 RESID 37 (G): N 105.656 105.656 107.444 -1.788 RESID 37 (G): C 169.824 169.824 173.524 -3.700 RESID 37 (G): CA 44.974 44.974 44.400 0.574 RESID 38 (V): N 118.585 118.585 117.738 0.847 RESID 38 (V): C 172.917 172.917 174.382 -1.465 RESID 38 (V): CA 60.545 60.545 61.592 -1.047 RESID 38 (V): CB 36.733 36.733 33.550 3.183 N HA C CA CB H RESID 3 (E): -0.609 ----- 0.326 4.619 -0.570 ----- RESID 4 (F): -2.986 ----- 0.933 -0.063 0.986 ----- RESID 5 (R): 6.123 ----- -1.936 -1.366 2.213 ----- RESID 6 (H): 2.154 ----- -2.371 -5.017 1.437 ----- RESID 7 (D): 3.479 ----- -1.098 -1.224 1.373 ----- RESID 8 (S): -0.690 ----- 0.500 -2.592 0.852 ----- RESID 9 (G): 3.488 ----- 0.724 1.506 ----- ----- RESID 10 (Y): 7.497 ----- -1.392 1.088 1.123 ----- RESID 11 (E): 4.030 ----- ----- -1.206 2.245 ----- RESID 12 (V): 0.816 ----- 0.941 -1.596 1.944 ----- RESID 13 (H): 1.494 ----- -0.933 -4.870 1.390 ----- RESID 14 (H): -4.044 ----- -0.816 -1.109 0.985 ----- RESID 15 (Q): -13.786 ----- 0.190 -0.607 2.570 ----- RESID 16 (K): -4.248 ----- -1.071 -0.941 3.221 ----- RESID 17 (L): 2.344 ----- -0.540 0.660 2.898 ----- RESID 18 (V): -0.708 ----- -2.632 0.099 1.395 ----- RESID 19 (F): 1.702 ----- -0.806 0.316 4.269 ----- RESID 20 (F): -2.760 ----- -3.009 1.004 -4.599 ----- RESID 21 (A): -11.567 ----- -0.086 -2.439 2.496 ----- RESID 22 (D): -1.820 ----- ----- 0.826 -1.486 ----- RESID 23 (V): -1.879 ----- 0.158 -2.913 2.737 ----- RESID 24 (G): 2.215 ----- 1.134 2.919 ----- ----- RESID 25 (S): -1.001 ----- -1.743 -0.063 1.244 ----- RESID 26 (N): 1.679 ----- -0.069 -0.318 1.759 ----- RESID 27 (K): -4.228 ----- -2.629 -0.911 5.004 ----- RESID 28 (G): -0.030 ----- -2.692 -0.079 ----- ----- RESID 29 (A): 5.113 ----- -2.007 -1.145 0.734 ----- RESID 30 (I): 2.062 ----- 0.390 -2.200 1.888 ----- RESID 31 (I): -0.048 ----- -0.051 -1.854 1.619 ----- RESID 32 (G): -1.062 ----- -2.872 2.271 ----- ----- RESID 33 (L): 8.785 ----- -1.264 0.083 2.778 ----- RESID 34 (M): 4.857 ----- -1.474 -1.706 3.051 ----- RESID 35 (V): 1.854 ----- -0.403 -3.800 3.641 ----- RESID 36 (G): 3.171 ----- -1.164 3.654 ----- ----- RESID 37 (G): -1.788 ----- -3.700 0.574 ----- ----- RESID 38 (V): 0.847 ----- -1.465 -1.047 3.183 ----- DATA CS_STAT_INFO N RMS: 4.541 ppm Count: 37 Average Difference: -0.085 +/- 4.603 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.575 ppm Count: 35 Average Difference: 0.941 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 2.101 ppm Count: 37 Average Difference: 0.530 +/- 2.061 ppm DATA CS_STAT_INFO CB RMS: 2.570 ppm Count: 31 Average Difference: -1.540 +/- 2.091 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm