For BMRB entry 19570: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.771 0.039 RESID 2 (V): CA 60.038 60.038 59.854 0.184 RESID 2 (V): CB 34.424 34.424 34.047 0.377 RESID 2 (V): H 8.976 8.976 8.924 0.052 RESID 3 (L): HA 4.432 4.432 5.051 -0.619 RESID 3 (L): CA 53.139 53.139 52.396 0.743 RESID 3 (L): CB 42.658 42.658 43.608 -0.950 RESID 3 (L): H 7.973 7.973 9.107 -1.134 RESID 4 (I): HA 3.493 3.493 3.763 -0.270 RESID 4 (I): CA 63.129 63.129 62.443 0.686 RESID 4 (I): CB 38.436 38.436 37.269 1.167 RESID 4 (I): H 8.340 8.340 8.703 -0.363 RESID 5 (G): CA 44.749 44.749 44.880 -0.131 RESID 5 (G): H 9.146 9.146 9.058 0.088 RESID 6 (Q): HA 4.492 4.492 4.507 -0.015 RESID 6 (Q): CA 54.800 54.800 54.727 0.073 RESID 6 (Q): CB 29.633 29.633 30.231 -0.598 RESID 6 (Q): H 8.233 8.233 7.715 0.518 RESID 7 (R): HA 4.783 4.783 4.682 0.101 RESID 7 (R): CA 54.161 54.161 55.714 -1.553 RESID 7 (R): H 8.123 8.123 8.524 -0.401 RESID 8 (C): HA 4.887 4.887 4.794 0.093 RESID 8 (C): CA 52.945 52.945 56.615 -3.670 RESID 8 (C): CB 48.577 48.577 31.172 17.405 RESID 8 (C): H 8.013 8.013 8.731 -0.718 RESID 9 (D): HA 4.381 4.381 4.871 -0.490 RESID 9 (D): CA 54.266 54.266 53.630 0.636 RESID 9 (D): CB 43.113 43.113 43.786 -0.673 RESID 9 (D): H 8.432 8.432 8.579 -0.147 RESID 10 (N): HA 4.513 4.513 4.360 0.153 RESID 10 (N): CA 55.038 55.038 56.481 -1.443 RESID 10 (N): CB 38.176 38.176 38.675 -0.499 RESID 10 (N): H 9.082 9.082 8.875 0.207 RESID 11 (D): HA 4.664 4.664 4.725 -0.061 RESID 11 (D): CA 55.521 55.521 56.100 -0.579 RESID 11 (D): CB 39.457 39.457 41.498 -2.042 RESID 11 (D): H 8.418 8.418 7.784 0.634 RESID 12 (R): HA 4.321 4.321 4.425 -0.104 RESID 12 (R): CA 55.928 55.928 56.626 -0.698 RESID 12 (R): H 8.191 8.191 8.867 -0.676 RESID 13 (G): CA 44.220 44.220 44.004 0.216 RESID 13 (G): H 7.410 7.410 7.800 -0.390 RESID 14 (P): HA 4.497 4.497 4.621 -0.124 RESID 14 (P): CB 34.666 34.666 33.063 1.603 RESID 15 (R): HA 4.413 4.413 4.621 -0.208 RESID 15 (R): CA 54.444 54.444 54.637 -0.193 RESID 15 (R): H 8.632 8.632 8.499 0.133 RESID 16 (C): HA 4.570 4.570 5.073 -0.503 RESID 16 (C): CA 55.690 55.690 59.238 -3.548 RESID 16 (C): CB 39.457 39.457 26.476 12.981 RESID 16 (C): H 8.968 8.968 8.575 0.393 RESID 17 (C): HA 4.564 4.564 4.506 0.058 RESID 17 (C): CA 53.495 53.495 59.862 -6.367 RESID 17 (C): CB 39.486 39.486 28.220 11.266 RESID 17 (C): H 10.147 10.147 8.815 1.332 RESID 18 (S): HA 4.219 4.219 4.210 0.009 RESID 18 (S): CA 60.065 60.065 60.763 -0.698 RESID 18 (S): CB 62.259 62.259 63.360 -1.101 RESID 18 (S): H 8.943 8.943 8.852 0.091 RESID 19 (G): CA 45.411 45.411 44.927 0.484 RESID 19 (G): H 8.946 8.946 8.097 0.849 RESID 20 (Q): HA 4.280 4.280 4.656 -0.376 RESID 20 (Q): CA 52.605 52.605 56.420 -3.815 RESID 20 (Q): H 7.902 7.902 8.188 -0.286 RESID 21 (G): CA 44.825 44.825 45.571 -0.746 RESID 21 (G): H 7.685 7.685 7.557 0.128 RESID 22 (N): HA 4.937 4.937 4.891 0.046 RESID 22 (N): CA 50.833 50.833 51.647 -0.813 RESID 22 (N): CB 41.252 41.252 40.876 0.376 RESID 22 (N): H 8.318 8.318 8.592 -0.274 RESID 23 (C): HA 4.671 4.671 4.646 0.025 RESID 23 (C): CA 51.888 51.888 57.853 -5.965 RESID 23 (C): CB 38.365 38.365 25.866 12.499 RESID 23 (C): H 8.956 8.956 8.773 0.183 RESID 24 (V): HA 4.497 4.497 4.418 0.079 RESID 24 (V): CB 34.899 34.899 33.135 1.764 RESID 24 (V): H 8.895 8.895 9.068 -0.173 RESID 25 (P): HA 4.499 4.499 4.644 -0.145 RESID 26 (L): HA 4.780 4.780 4.740 0.040 RESID 26 (L): CA 55.861 55.861 51.420 4.441 RESID 26 (L): CB 42.984 42.984 43.064 -0.080 RESID 26 (L): H 8.145 8.145 7.852 0.293 RESID 27 (P): HA 4.013 4.013 4.161 -0.148 RESID 27 (P): CA 64.112 64.112 65.588 -1.476 RESID 27 (P): CB 31.664 31.664 31.855 -0.191 RESID 28 (F): HA 4.187 4.187 4.694 -0.507 RESID 28 (F): CA 60.859 60.859 57.970 2.889 RESID 28 (F): CB 37.698 37.698 38.212 -0.513 RESID 28 (F): H 8.364 8.364 7.031 1.333 RESID 29 (L): HA 4.360 4.360 4.358 0.002 RESID 29 (L): CA 55.572 55.572 55.067 0.505 RESID 29 (L): CB 44.027 44.027 41.408 2.619 RESID 29 (L): H 8.239 8.239 7.485 0.754 RESID 30 (G): CA 44.654 44.654 45.185 -0.531 RESID 30 (G): H 7.976 7.976 7.877 0.099 RESID 31 (G): CA 46.129 46.129 45.392 0.737 RESID 31 (G): H 8.061 8.061 7.684 0.377 RESID 32 (V): HA 4.835 4.835 4.791 0.044 RESID 32 (V): CA 60.065 60.065 60.275 -0.210 RESID 32 (V): CB 36.485 36.485 36.465 0.020 RESID 32 (V): H 8.601 8.601 8.830 -0.229 RESID 33 (C): HA 4.942 4.942 5.032 -0.090 RESID 33 (C): CA 56.391 56.391 58.428 -2.037 RESID 33 (C): CB 39.298 39.298 24.934 14.364 RESID 33 (C): H 7.979 7.979 8.347 -0.368 RESID 34 (A): HA 4.754 4.754 4.902 -0.148 RESID 34 (A): CA 51.829 51.829 50.699 1.130 RESID 34 (A): CB 22.603 22.603 21.917 0.686 RESID 34 (A): H 9.715 9.715 8.982 0.733 N HA C CA CB H RESID 3 (L): ----- -0.619 ----- 0.743 -0.950 -1.134 RESID 4 (I): ----- -0.270 ----- 0.686 1.167 -0.363 RESID 5 (G): ----- ----- ----- -0.131 ----- 0.088 RESID 6 (Q): ----- -0.015 ----- 0.073 -0.598 0.518 RESID 7 (R): ----- 0.101 ----- -1.553 ----- -0.401 RESID 8 (C): ----- 0.093 ----- -3.670 17.405 -0.718 RESID 9 (D): ----- -0.490 ----- 0.636 -0.673 -0.147 RESID 10 (N): ----- 0.153 ----- -1.443 -0.499 0.207 RESID 11 (D): ----- -0.061 ----- -0.579 -2.042 0.634 RESID 12 (R): ----- -0.104 ----- -0.698 ----- -0.676 RESID 13 (G): ----- ----- ----- 0.216 ----- -0.390 RESID 14 (P): ----- -0.124 ----- ----- 1.603 ----- RESID 15 (R): ----- -0.208 ----- -0.193 ----- 0.133 RESID 16 (C): ----- -0.503 ----- -3.548 12.981 0.393 RESID 17 (C): ----- 0.058 ----- -6.367 11.266 1.332 RESID 18 (S): ----- 0.009 ----- -0.698 -1.101 0.091 RESID 19 (G): ----- ----- ----- 0.484 ----- 0.849 RESID 20 (Q): ----- -0.376 ----- -3.815 ----- -0.286 RESID 21 (G): ----- ----- ----- -0.746 ----- 0.128 RESID 22 (N): ----- 0.046 ----- -0.813 0.376 -0.274 RESID 23 (C): ----- 0.025 ----- -5.965 12.499 0.183 RESID 24 (V): ----- 0.079 ----- ----- 1.764 -0.173 RESID 25 (P): ----- -0.145 ----- ----- ----- ----- RESID 26 (L): ----- 0.040 ----- 4.441 -0.080 0.293 RESID 27 (P): ----- -0.148 ----- -1.476 -0.191 ----- RESID 28 (F): ----- -0.507 ----- 2.889 -0.513 1.333 RESID 29 (L): ----- 0.002 ----- 0.505 2.619 0.754 RESID 30 (G): ----- ----- ----- -0.531 ----- 0.099 RESID 31 (G): ----- ----- ----- 0.737 ----- 0.377 RESID 32 (V): ----- 0.044 ----- -0.210 0.020 -0.229 RESID 33 (C): ----- -0.090 ----- -2.037 14.364 -0.368 RESID 34 (A): ----- -0.148 ----- 1.130 0.686 0.733 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 39 Average Difference: 0.069 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.326 ppm Count: 30 Average Difference: 0.725 +/- 2.248 ppm DATA CS_STAT_INFO CB RMS: 6.685 ppm Count: 22 Average Difference: -3.204 +/- 6.006 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 30 Average Difference: -0.101 +/- 0.568 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.595 0.215 RESID 2 (V): CA 60.038 60.038 60.500 -0.462 RESID 2 (V): CB 34.424 34.424 33.820 0.604 RESID 2 (V): H 8.976 8.976 8.898 0.078 RESID 3 (L): HA 4.432 4.432 4.504 -0.072 RESID 3 (L): CA 53.139 53.139 52.897 0.242 RESID 3 (L): CB 42.658 42.658 42.967 -0.309 RESID 3 (L): H 7.973 7.973 8.355 -0.382 RESID 4 (I): HA 3.493 3.493 3.735 -0.242 RESID 4 (I): CA 63.129 63.129 62.562 0.567 RESID 4 (I): CB 38.436 38.436 37.423 1.013 RESID 4 (I): H 8.340 8.340 8.694 -0.354 RESID 5 (G): CA 44.749 44.749 44.957 -0.208 RESID 5 (G): H 9.146 9.146 9.051 0.095 RESID 6 (Q): HA 4.492 4.492 4.429 0.063 RESID 6 (Q): CA 54.800 54.800 54.791 0.009 RESID 6 (Q): CB 29.633 29.633 30.095 -0.462 RESID 6 (Q): H 8.233 8.233 7.577 0.656 RESID 7 (R): HA 4.783 4.783 4.952 -0.169 RESID 7 (R): CA 54.161 54.161 56.316 -2.155 RESID 7 (R): H 8.123 8.123 8.499 -0.376 RESID 8 (C): HA 4.887 4.887 5.143 -0.256 RESID 8 (C): CA 52.945 52.945 55.762 -2.817 RESID 8 (C): CB 48.577 48.577 31.413 17.164 RESID 8 (C): H 8.013 8.013 8.903 -0.890 RESID 9 (D): HA 4.381 4.381 4.868 -0.487 RESID 9 (D): CA 54.266 54.266 53.969 0.297 RESID 9 (D): CB 43.113 43.113 44.253 -1.140 RESID 9 (D): H 8.432 8.432 8.553 -0.121 RESID 10 (N): HA 4.513 4.513 4.530 -0.017 RESID 10 (N): CA 55.038 55.038 55.806 -0.768 RESID 10 (N): CB 38.176 38.176 38.841 -0.665 RESID 10 (N): H 9.082 9.082 8.771 0.311 RESID 11 (D): HA 4.664 4.664 4.584 0.080 RESID 11 (D): CA 55.521 55.521 56.993 -1.472 RESID 11 (D): CB 39.457 39.457 41.267 -1.810 RESID 11 (D): H 8.418 8.418 7.964 0.454 RESID 12 (R): HA 4.321 4.321 4.474 -0.153 RESID 12 (R): CA 55.928 55.928 55.978 -0.050 RESID 12 (R): H 8.191 8.191 8.984 -0.793 RESID 13 (G): CA 44.220 44.220 44.017 0.203 RESID 13 (G): H 7.410 7.410 7.542 -0.132 RESID 14 (P): HA 4.497 4.497 4.637 -0.140 RESID 14 (P): CB 34.666 34.666 32.992 1.674 RESID 15 (R): HA 4.413 4.413 4.544 -0.131 RESID 15 (R): CA 54.444 54.444 55.131 -0.687 RESID 15 (R): H 8.632 8.632 8.496 0.136 RESID 16 (C): HA 4.570 4.570 5.213 -0.643 RESID 16 (C): CA 55.690 55.690 58.837 -3.147 RESID 16 (C): CB 39.457 39.457 26.521 12.936 RESID 16 (C): H 8.968 8.968 8.527 0.441 RESID 17 (C): HA 4.564 4.564 4.544 0.020 RESID 17 (C): CA 53.495 53.495 58.496 -5.002 RESID 17 (C): CB 39.486 39.486 28.207 11.279 RESID 17 (C): H 10.147 10.147 8.908 1.239 RESID 18 (S): HA 4.219 4.219 4.201 0.018 RESID 18 (S): CA 60.065 60.065 60.017 0.048 RESID 18 (S): CB 62.259 62.259 62.969 -0.710 RESID 18 (S): H 8.943 8.943 8.595 0.348 RESID 19 (G): CA 45.411 45.411 45.161 0.250 RESID 19 (G): H 8.946 8.946 8.971 -0.025 RESID 20 (Q): HA 4.280 4.280 4.585 -0.305 RESID 20 (Q): CA 52.605 52.605 54.685 -2.080 RESID 20 (Q): H 7.902 7.902 8.063 -0.161 RESID 21 (G): CA 44.825 44.825 44.849 -0.024 RESID 21 (G): H 7.685 7.685 8.036 -0.351 RESID 22 (N): HA 4.937 4.937 5.043 -0.106 RESID 22 (N): CA 50.833 50.833 51.669 -0.836 RESID 22 (N): CB 41.252 41.252 42.121 -0.869 RESID 22 (N): H 8.318 8.318 8.437 -0.119 RESID 23 (C): HA 4.671 4.671 4.723 -0.052 RESID 23 (C): CA 51.888 51.888 58.118 -6.230 RESID 23 (C): CB 38.365 38.365 25.857 12.508 RESID 23 (C): H 8.956 8.956 8.789 0.167 RESID 24 (V): HA 4.497 4.497 4.462 0.035 RESID 24 (V): CB 34.899 34.899 33.521 1.378 RESID 24 (V): H 8.895 8.895 9.107 -0.212 RESID 25 (P): HA 4.499 4.499 4.635 -0.136 RESID 26 (L): HA 4.780 4.780 4.761 0.019 RESID 26 (L): CA 55.861 55.861 51.311 4.550 RESID 26 (L): CB 42.984 42.984 43.784 -0.800 RESID 26 (L): H 8.145 8.145 7.957 0.188 RESID 27 (P): HA 4.013 4.013 4.155 -0.142 RESID 27 (P): CA 64.112 64.112 65.839 -1.727 RESID 27 (P): CB 31.664 31.664 31.856 -0.192 RESID 28 (F): HA 4.187 4.187 4.594 -0.407 RESID 28 (F): CA 60.859 60.859 58.673 2.186 RESID 28 (F): CB 37.698 37.698 37.947 -0.249 RESID 28 (F): H 8.364 8.364 7.091 1.273 RESID 29 (L): HA 4.360 4.360 4.361 -0.001 RESID 29 (L): CA 55.572 55.572 55.086 0.486 RESID 29 (L): CB 44.027 44.027 41.777 2.250 RESID 29 (L): H 8.239 8.239 7.397 0.842 RESID 30 (G): CA 44.654 44.654 45.340 -0.687 RESID 30 (G): H 7.976 7.976 8.138 -0.162 RESID 31 (G): CA 46.129 46.129 45.451 0.678 RESID 31 (G): H 8.061 8.061 7.740 0.321 RESID 32 (V): HA 4.835 4.835 5.244 -0.409 RESID 32 (V): CA 60.065 60.065 58.721 1.344 RESID 32 (V): CB 36.485 36.485 35.462 1.023 RESID 32 (V): H 8.601 8.601 8.838 -0.237 RESID 33 (C): HA 4.942 4.942 5.087 -0.145 RESID 33 (C): CA 56.391 56.391 58.692 -2.301 RESID 33 (C): CB 39.298 39.298 24.854 14.444 RESID 33 (C): H 7.979 7.979 8.305 -0.326 RESID 34 (A): HA 4.754 4.754 4.925 -0.171 RESID 34 (A): CA 51.829 51.829 50.719 1.110 RESID 34 (A): CB 22.603 22.603 22.001 0.602 RESID 34 (A): H 9.715 9.715 9.003 0.712 N HA C CA CB H RESID 3 (L): ----- -0.072 ----- 0.242 -0.309 -0.382 RESID 4 (I): ----- -0.242 ----- 0.567 1.013 -0.354 RESID 5 (G): ----- ----- ----- -0.208 ----- 0.095 RESID 6 (Q): ----- 0.063 ----- 0.009 -0.462 0.656 RESID 7 (R): ----- -0.169 ----- -2.155 ----- -0.376 RESID 8 (C): ----- -0.256 ----- -2.817 17.164 -0.890 RESID 9 (D): ----- -0.487 ----- 0.297 -1.140 -0.121 RESID 10 (N): ----- -0.017 ----- -0.768 -0.665 0.311 RESID 11 (D): ----- 0.080 ----- -1.472 -1.810 0.454 RESID 12 (R): ----- -0.153 ----- -0.050 ----- -0.793 RESID 13 (G): ----- ----- ----- 0.203 ----- -0.132 RESID 14 (P): ----- -0.140 ----- ----- 1.674 ----- RESID 15 (R): ----- -0.131 ----- -0.687 ----- 0.136 RESID 16 (C): ----- -0.643 ----- -3.147 12.936 0.441 RESID 17 (C): ----- 0.020 ----- -5.002 11.279 1.239 RESID 18 (S): ----- 0.018 ----- 0.048 -0.710 0.348 RESID 19 (G): ----- ----- ----- 0.250 ----- -0.025 RESID 20 (Q): ----- -0.305 ----- -2.080 ----- -0.161 RESID 21 (G): ----- ----- ----- -0.024 ----- -0.351 RESID 22 (N): ----- -0.106 ----- -0.836 -0.869 -0.119 RESID 23 (C): ----- -0.052 ----- -6.230 12.508 0.167 RESID 24 (V): ----- 0.035 ----- ----- 1.378 -0.212 RESID 25 (P): ----- -0.136 ----- ----- ----- ----- RESID 26 (L): ----- 0.019 ----- 4.550 -0.800 0.188 RESID 27 (P): ----- -0.142 ----- -1.727 -0.192 ----- RESID 28 (F): ----- -0.407 ----- 2.186 -0.249 1.273 RESID 29 (L): ----- -0.001 ----- 0.486 2.250 0.842 RESID 30 (G): ----- ----- ----- -0.687 ----- -0.162 RESID 31 (G): ----- ----- ----- 0.678 ----- 0.321 RESID 32 (V): ----- -0.409 ----- 1.344 1.023 -0.237 RESID 33 (C): ----- -0.145 ----- -2.301 14.444 -0.326 RESID 34 (A): ----- -0.171 ----- 1.110 0.602 0.712 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 39 Average Difference: 0.056 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.109 ppm Count: 30 Average Difference: 0.623 +/- 2.049 ppm DATA CS_STAT_INFO CB RMS: 6.654 ppm Count: 22 Average Difference: -3.167 +/- 5.990 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 30 Average Difference: -0.087 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.712 0.098 RESID 2 (V): CA 60.038 60.038 59.933 0.105 RESID 2 (V): CB 34.424 34.424 33.886 0.538 RESID 2 (V): H 8.976 8.976 8.851 0.125 RESID 3 (L): HA 4.432 4.432 4.995 -0.563 RESID 3 (L): CA 53.139 53.139 52.281 0.858 RESID 3 (L): CB 42.658 42.658 43.602 -0.944 RESID 3 (L): H 7.973 7.973 8.014 -0.041 RESID 4 (I): HA 3.493 3.493 3.719 -0.226 RESID 4 (I): CA 63.129 63.129 62.703 0.426 RESID 4 (I): CB 38.436 38.436 37.156 1.280 RESID 4 (I): H 8.340 8.340 8.636 -0.296 RESID 5 (G): CA 44.749 44.749 44.926 -0.177 RESID 5 (G): H 9.146 9.146 9.065 0.081 RESID 6 (Q): HA 4.492 4.492 4.385 0.107 RESID 6 (Q): CA 54.800 54.800 54.979 -0.179 RESID 6 (Q): CB 29.633 29.633 29.962 -0.329 RESID 6 (Q): H 8.233 8.233 7.621 0.612 RESID 7 (R): HA 4.783 4.783 4.978 -0.195 RESID 7 (R): CA 54.161 54.161 56.181 -2.020 RESID 7 (R): H 8.123 8.123 8.496 -0.373 RESID 8 (C): HA 4.887 4.887 5.197 -0.310 RESID 8 (C): CA 52.945 52.945 56.145 -3.200 RESID 8 (C): CB 48.577 48.577 31.582 16.995 RESID 8 (C): H 8.013 8.013 8.829 -0.816 RESID 9 (D): HA 4.381 4.381 4.922 -0.541 RESID 9 (D): CA 54.266 54.266 53.891 0.375 RESID 9 (D): CB 43.113 43.113 44.551 -1.438 RESID 9 (D): H 8.432 8.432 8.541 -0.109 RESID 10 (N): HA 4.513 4.513 4.351 0.162 RESID 10 (N): CA 55.038 55.038 57.094 -2.056 RESID 10 (N): CB 38.176 38.176 38.679 -0.503 RESID 10 (N): H 9.082 9.082 8.861 0.221 RESID 11 (D): HA 4.664 4.664 4.749 -0.085 RESID 11 (D): CA 55.521 55.521 56.168 -0.647 RESID 11 (D): CB 39.457 39.457 41.307 -1.850 RESID 11 (D): H 8.418 8.418 7.861 0.557 RESID 12 (R): HA 4.321 4.321 4.403 -0.082 RESID 12 (R): CA 55.928 55.928 56.641 -0.713 RESID 12 (R): H 8.191 8.191 8.852 -0.661 RESID 13 (G): CA 44.220 44.220 43.972 0.248 RESID 13 (G): H 7.410 7.410 7.776 -0.366 RESID 14 (P): HA 4.497 4.497 4.590 -0.093 RESID 14 (P): CB 34.666 34.666 32.905 1.761 RESID 15 (R): HA 4.413 4.413 4.558 -0.145 RESID 15 (R): CA 54.444 54.444 55.053 -0.609 RESID 15 (R): H 8.632 8.632 8.411 0.221 RESID 16 (C): HA 4.570 4.570 5.132 -0.562 RESID 16 (C): CA 55.690 55.690 58.786 -3.096 RESID 16 (C): CB 39.457 39.457 26.852 12.604 RESID 16 (C): H 8.968 8.968 8.406 0.562 RESID 17 (C): HA 4.564 4.564 4.470 0.094 RESID 17 (C): CA 53.495 53.495 59.728 -6.233 RESID 17 (C): CB 39.486 39.486 27.811 11.675 RESID 17 (C): H 10.147 10.147 8.916 1.231 RESID 18 (S): HA 4.219 4.219 4.134 0.085 RESID 18 (S): CA 60.065 60.065 61.447 -1.382 RESID 18 (S): CB 62.259 62.259 63.231 -0.972 RESID 18 (S): H 8.943 8.943 8.903 0.040 RESID 19 (G): CA 45.411 45.411 45.126 0.285 RESID 19 (G): H 8.946 8.946 8.288 0.658 RESID 20 (Q): HA 4.280 4.280 4.513 -0.233 RESID 20 (Q): CA 52.605 52.605 54.133 -1.528 RESID 20 (Q): H 7.902 7.902 7.567 0.335 RESID 21 (G): CA 44.825 44.825 45.068 -0.243 RESID 21 (G): H 7.685 7.685 8.125 -0.440 RESID 22 (N): HA 4.937 4.937 4.926 0.011 RESID 22 (N): CA 50.833 50.833 51.257 -0.424 RESID 22 (N): CB 41.252 41.252 41.797 -0.545 RESID 22 (N): H 8.318 8.318 8.273 0.045 RESID 23 (C): HA 4.671 4.671 4.706 -0.035 RESID 23 (C): CA 51.888 51.888 58.435 -6.547 RESID 23 (C): CB 38.365 38.365 25.762 12.603 RESID 23 (C): H 8.956 8.956 8.720 0.236 RESID 24 (V): HA 4.497 4.497 4.676 -0.179 RESID 24 (V): CB 34.899 34.899 35.257 -0.358 RESID 24 (V): H 8.895 8.895 8.976 -0.081 RESID 25 (P): HA 4.499 4.499 4.707 -0.208 RESID 26 (L): HA 4.780 4.780 4.820 -0.040 RESID 26 (L): CA 55.861 55.861 51.472 4.389 RESID 26 (L): CB 42.984 42.984 42.925 0.059 RESID 26 (L): H 8.145 8.145 7.979 0.166 RESID 27 (P): HA 4.013 4.013 4.054 -0.041 RESID 27 (P): CA 64.112 64.112 65.578 -1.466 RESID 27 (P): CB 31.664 31.664 31.627 0.037 RESID 28 (F): HA 4.187 4.187 4.620 -0.433 RESID 28 (F): CA 60.859 60.859 58.887 1.972 RESID 28 (F): CB 37.698 37.698 38.643 -0.945 RESID 28 (F): H 8.364 8.364 7.818 0.546 RESID 29 (L): HA 4.360 4.360 4.409 -0.049 RESID 29 (L): CA 55.572 55.572 55.180 0.392 RESID 29 (L): CB 44.027 44.027 41.918 2.109 RESID 29 (L): H 8.239 8.239 7.970 0.269 RESID 30 (G): CA 44.654 44.654 44.975 -0.321 RESID 30 (G): H 7.976 7.976 8.478 -0.502 RESID 31 (G): CA 46.129 46.129 45.406 0.723 RESID 31 (G): H 8.061 8.061 7.439 0.622 RESID 32 (V): HA 4.835 4.835 5.339 -0.504 RESID 32 (V): CA 60.065 60.065 59.051 1.014 RESID 32 (V): CB 36.485 36.485 35.586 0.899 RESID 32 (V): H 8.601 8.601 8.997 -0.396 RESID 33 (C): HA 4.942 4.942 5.171 -0.229 RESID 33 (C): CA 56.391 56.391 58.364 -1.972 RESID 33 (C): CB 39.298 39.298 25.270 14.028 RESID 33 (C): H 7.979 7.979 8.292 -0.313 RESID 34 (A): HA 4.754 4.754 4.846 -0.092 RESID 34 (A): CA 51.829 51.829 51.097 0.732 RESID 34 (A): CB 22.603 22.603 21.979 0.624 RESID 34 (A): H 9.715 9.715 8.869 0.846 N HA C CA CB H RESID 3 (L): ----- -0.563 ----- 0.858 -0.944 -0.041 RESID 4 (I): ----- -0.226 ----- 0.426 1.280 -0.296 RESID 5 (G): ----- ----- ----- -0.177 ----- 0.081 RESID 6 (Q): ----- 0.107 ----- -0.179 -0.329 0.612 RESID 7 (R): ----- -0.195 ----- -2.020 ----- -0.373 RESID 8 (C): ----- -0.310 ----- -3.200 16.995 -0.816 RESID 9 (D): ----- -0.541 ----- 0.375 -1.438 -0.109 RESID 10 (N): ----- 0.162 ----- -2.056 -0.503 0.221 RESID 11 (D): ----- -0.085 ----- -0.647 -1.850 0.557 RESID 12 (R): ----- -0.082 ----- -0.713 ----- -0.661 RESID 13 (G): ----- ----- ----- 0.248 ----- -0.366 RESID 14 (P): ----- -0.093 ----- ----- 1.761 ----- RESID 15 (R): ----- -0.145 ----- -0.609 ----- 0.221 RESID 16 (C): ----- -0.562 ----- -3.096 12.604 0.562 RESID 17 (C): ----- 0.094 ----- -6.233 11.675 1.231 RESID 18 (S): ----- 0.085 ----- -1.382 -0.972 0.040 RESID 19 (G): ----- ----- ----- 0.285 ----- 0.658 RESID 20 (Q): ----- -0.233 ----- -1.528 ----- 0.335 RESID 21 (G): ----- ----- ----- -0.243 ----- -0.440 RESID 22 (N): ----- 0.011 ----- -0.424 -0.545 0.045 RESID 23 (C): ----- -0.035 ----- -6.547 12.603 0.236 RESID 24 (V): ----- -0.179 ----- ----- -0.358 -0.081 RESID 25 (P): ----- -0.208 ----- ----- ----- ----- RESID 26 (L): ----- -0.040 ----- 4.389 0.059 0.166 RESID 27 (P): ----- -0.041 ----- -1.466 0.037 ----- RESID 28 (F): ----- -0.433 ----- 1.972 -0.945 0.546 RESID 29 (L): ----- -0.049 ----- 0.392 2.109 0.269 RESID 30 (G): ----- ----- ----- -0.321 ----- -0.502 RESID 31 (G): ----- ----- ----- 0.723 ----- 0.622 RESID 32 (V): ----- -0.504 ----- 1.014 0.899 -0.396 RESID 33 (C): ----- -0.229 ----- -1.972 14.028 -0.313 RESID 34 (A): ----- -0.092 ----- 0.732 0.624 0.846 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 39 Average Difference: 0.095 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.224 ppm Count: 30 Average Difference: 0.710 +/- 2.144 ppm DATA CS_STAT_INFO CB RMS: 6.603 ppm Count: 22 Average Difference: -3.060 +/- 5.989 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 30 Average Difference: -0.099 +/- 0.478 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.664 0.146 RESID 2 (V): CA 60.038 60.038 60.071 -0.033 RESID 2 (V): CB 34.424 34.424 33.706 0.718 RESID 2 (V): H 8.976 8.976 8.843 0.133 RESID 3 (L): HA 4.432 4.432 4.607 -0.175 RESID 3 (L): CA 53.139 53.139 52.516 0.623 RESID 3 (L): CB 42.658 42.658 43.518 -0.860 RESID 3 (L): H 7.973 7.973 8.014 -0.041 RESID 4 (I): HA 3.493 3.493 3.661 -0.168 RESID 4 (I): CA 63.129 63.129 62.714 0.415 RESID 4 (I): CB 38.436 38.436 37.181 1.255 RESID 4 (I): H 8.340 8.340 8.471 -0.131 RESID 5 (G): CA 44.749 44.749 44.821 -0.072 RESID 5 (G): H 9.146 9.146 9.068 0.078 RESID 6 (Q): HA 4.492 4.492 4.432 0.060 RESID 6 (Q): CA 54.800 54.800 55.218 -0.418 RESID 6 (Q): CB 29.633 29.633 30.073 -0.440 RESID 6 (Q): H 8.233 8.233 7.766 0.467 RESID 7 (R): HA 4.783 4.783 4.878 -0.095 RESID 7 (R): CA 54.161 54.161 55.567 -1.406 RESID 7 (R): H 8.123 8.123 8.319 -0.196 RESID 8 (C): HA 4.887 4.887 4.791 0.096 RESID 8 (C): CA 52.945 52.945 56.794 -3.849 RESID 8 (C): CB 48.577 48.577 31.507 17.070 RESID 8 (C): H 8.013 8.013 8.839 -0.826 RESID 9 (D): HA 4.381 4.381 4.908 -0.527 RESID 9 (D): CA 54.266 54.266 53.682 0.584 RESID 9 (D): CB 43.113 43.113 44.309 -1.196 RESID 9 (D): H 8.432 8.432 8.587 -0.155 RESID 10 (N): HA 4.513 4.513 4.502 0.011 RESID 10 (N): CA 55.038 55.038 55.371 -0.333 RESID 10 (N): CB 38.176 38.176 38.391 -0.215 RESID 10 (N): H 9.082 9.082 8.838 0.244 RESID 11 (D): HA 4.664 4.664 4.593 0.071 RESID 11 (D): CA 55.521 55.521 56.116 -0.595 RESID 11 (D): CB 39.457 39.457 41.402 -1.945 RESID 11 (D): H 8.418 8.418 7.875 0.543 RESID 12 (R): HA 4.321 4.321 4.448 -0.127 RESID 12 (R): CA 55.928 55.928 56.192 -0.264 RESID 12 (R): H 8.191 8.191 9.093 -0.902 RESID 13 (G): CA 44.220 44.220 44.312 -0.092 RESID 13 (G): H 7.410 7.410 7.539 -0.129 RESID 14 (P): HA 4.497 4.497 4.750 -0.253 RESID 14 (P): CB 34.666 34.666 33.732 0.934 RESID 15 (R): HA 4.413 4.413 4.815 -0.402 RESID 15 (R): CA 54.444 54.444 54.545 -0.101 RESID 15 (R): H 8.632 8.632 8.371 0.261 RESID 16 (C): HA 4.570 4.570 4.923 -0.353 RESID 16 (C): CA 55.690 55.690 59.712 -4.021 RESID 16 (C): CB 39.457 39.457 26.330 13.127 RESID 16 (C): H 8.968 8.968 8.609 0.359 RESID 17 (C): HA 4.564 4.564 4.523 0.041 RESID 17 (C): CA 53.495 53.495 58.627 -5.132 RESID 17 (C): CB 39.486 39.486 28.291 11.195 RESID 17 (C): H 10.147 10.147 8.974 1.173 RESID 18 (S): HA 4.219 4.219 4.166 0.053 RESID 18 (S): CA 60.065 60.065 60.266 -0.201 RESID 18 (S): CB 62.259 62.259 62.877 -0.618 RESID 18 (S): H 8.943 8.943 8.655 0.287 RESID 19 (G): CA 45.411 45.411 45.054 0.357 RESID 19 (G): H 8.946 8.946 8.577 0.369 RESID 20 (Q): HA 4.280 4.280 4.564 -0.284 RESID 20 (Q): CA 52.605 52.605 54.783 -2.178 RESID 20 (Q): H 7.902 7.902 8.151 -0.249 RESID 21 (G): CA 44.825 44.825 45.002 -0.177 RESID 21 (G): H 7.685 7.685 7.986 -0.301 RESID 22 (N): HA 4.937 4.937 4.917 0.020 RESID 22 (N): CA 50.833 50.833 52.268 -1.435 RESID 22 (N): CB 41.252 41.252 41.836 -0.584 RESID 22 (N): H 8.318 8.318 8.320 -0.002 RESID 23 (C): HA 4.671 4.671 4.573 0.098 RESID 23 (C): CA 51.888 51.888 59.627 -7.739 RESID 23 (C): CB 38.365 38.365 24.932 13.433 RESID 23 (C): H 8.956 8.956 8.963 -0.007 RESID 24 (V): HA 4.497 4.497 4.402 0.095 RESID 24 (V): CB 34.899 34.899 33.327 1.572 RESID 24 (V): H 8.895 8.895 8.922 -0.027 RESID 25 (P): HA 4.499 4.499 4.713 -0.214 RESID 26 (L): HA 4.780 4.780 4.873 -0.093 RESID 26 (L): CA 55.861 55.861 51.306 4.555 RESID 26 (L): CB 42.984 42.984 44.585 -1.601 RESID 26 (L): H 8.145 8.145 8.457 -0.312 RESID 27 (P): HA 4.013 4.013 4.536 -0.523 RESID 27 (P): CA 64.112 64.112 64.160 -0.048 RESID 27 (P): CB 31.664 31.664 30.085 1.579 RESID 28 (F): HA 4.187 4.187 4.567 -0.380 RESID 28 (F): CA 60.859 60.859 58.993 1.866 RESID 28 (F): CB 37.698 37.698 40.274 -2.576 RESID 28 (F): H 8.364 8.364 8.084 0.280 RESID 29 (L): HA 4.360 4.360 4.552 -0.192 RESID 29 (L): CA 55.572 55.572 54.642 0.930 RESID 29 (L): CB 44.027 44.027 41.962 2.065 RESID 29 (L): H 8.239 8.239 8.150 0.089 RESID 30 (G): CA 44.654 44.654 45.004 -0.350 RESID 30 (G): H 7.976 7.976 8.071 -0.095 RESID 31 (G): CA 46.129 46.129 44.669 1.460 RESID 31 (G): H 8.061 8.061 7.580 0.481 RESID 32 (V): HA 4.835 4.835 5.080 -0.245 RESID 32 (V): CA 60.065 60.065 58.124 1.941 RESID 32 (V): CB 36.485 36.485 35.122 1.363 RESID 32 (V): H 8.601 8.601 9.068 -0.467 RESID 33 (C): HA 4.942 4.942 4.976 -0.034 RESID 33 (C): CA 56.391 56.391 59.096 -2.705 RESID 33 (C): CB 39.298 39.298 25.018 14.280 RESID 33 (C): H 7.979 7.979 8.658 -0.679 RESID 34 (A): HA 4.754 4.754 4.758 -0.004 RESID 34 (A): CA 51.829 51.829 51.091 0.738 RESID 34 (A): CB 22.603 22.603 22.404 0.199 RESID 34 (A): H 9.715 9.715 9.023 0.692 N HA C CA CB H RESID 3 (L): ----- -0.175 ----- 0.623 -0.860 -0.041 RESID 4 (I): ----- -0.168 ----- 0.415 1.255 -0.131 RESID 5 (G): ----- ----- ----- -0.072 ----- 0.078 RESID 6 (Q): ----- 0.060 ----- -0.418 -0.440 0.467 RESID 7 (R): ----- -0.095 ----- -1.406 ----- -0.196 RESID 8 (C): ----- 0.096 ----- -3.849 17.070 -0.826 RESID 9 (D): ----- -0.527 ----- 0.584 -1.196 -0.155 RESID 10 (N): ----- 0.011 ----- -0.333 -0.215 0.244 RESID 11 (D): ----- 0.071 ----- -0.595 -1.945 0.543 RESID 12 (R): ----- -0.127 ----- -0.264 ----- -0.902 RESID 13 (G): ----- ----- ----- -0.092 ----- -0.129 RESID 14 (P): ----- -0.253 ----- ----- 0.934 ----- RESID 15 (R): ----- -0.402 ----- -0.101 ----- 0.261 RESID 16 (C): ----- -0.353 ----- -4.021 13.127 0.359 RESID 17 (C): ----- 0.041 ----- -5.132 11.195 1.173 RESID 18 (S): ----- 0.053 ----- -0.201 -0.618 0.287 RESID 19 (G): ----- ----- ----- 0.357 ----- 0.369 RESID 20 (Q): ----- -0.284 ----- -2.178 ----- -0.249 RESID 21 (G): ----- ----- ----- -0.177 ----- -0.301 RESID 22 (N): ----- 0.020 ----- -1.435 -0.584 -0.002 RESID 23 (C): ----- 0.098 ----- -7.739 13.433 -0.007 RESID 24 (V): ----- 0.095 ----- ----- 1.572 -0.027 RESID 25 (P): ----- -0.214 ----- ----- ----- ----- RESID 26 (L): ----- -0.093 ----- 4.555 -1.601 -0.312 RESID 27 (P): ----- -0.523 ----- -0.048 1.579 ----- RESID 28 (F): ----- -0.380 ----- 1.866 -2.576 0.280 RESID 29 (L): ----- -0.192 ----- 0.930 2.065 0.089 RESID 30 (G): ----- ----- ----- -0.350 ----- -0.095 RESID 31 (G): ----- ----- ----- 1.460 ----- 0.481 RESID 32 (V): ----- -0.245 ----- 1.941 1.363 -0.467 RESID 33 (C): ----- -0.034 ----- -2.705 14.280 -0.679 RESID 34 (A): ----- -0.004 ----- 0.738 0.199 0.692 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 39 Average Difference: 0.077 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.358 ppm Count: 30 Average Difference: 0.589 +/- 2.322 ppm DATA CS_STAT_INFO CB RMS: 6.754 ppm Count: 22 Average Difference: -3.125 +/- 6.128 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 30 Average Difference: -0.031 +/- 0.443 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.839 -0.029 RESID 2 (V): CA 60.038 60.038 59.865 0.173 RESID 2 (V): CB 34.424 34.424 34.248 0.176 RESID 2 (V): H 8.976 8.976 8.792 0.184 RESID 3 (L): HA 4.432 4.432 4.634 -0.202 RESID 3 (L): CA 53.139 53.139 52.399 0.740 RESID 3 (L): CB 42.658 42.658 43.871 -1.213 RESID 3 (L): H 7.973 7.973 7.938 0.035 RESID 4 (I): HA 3.493 3.493 3.906 -0.413 RESID 4 (I): CA 63.129 63.129 62.626 0.503 RESID 4 (I): CB 38.436 38.436 37.147 1.289 RESID 4 (I): H 8.340 8.340 8.637 -0.297 RESID 5 (G): CA 44.749 44.749 45.109 -0.360 RESID 5 (G): H 9.146 9.146 9.136 0.010 RESID 6 (Q): HA 4.492 4.492 4.607 -0.115 RESID 6 (Q): CA 54.800 54.800 54.371 0.429 RESID 6 (Q): CB 29.633 29.633 30.589 -0.956 RESID 6 (Q): H 8.233 8.233 7.795 0.438 RESID 7 (R): HA 4.783 4.783 4.949 -0.166 RESID 7 (R): CA 54.161 54.161 55.357 -1.196 RESID 7 (R): H 8.123 8.123 8.480 -0.357 RESID 8 (C): HA 4.887 4.887 5.112 -0.225 RESID 8 (C): CA 52.945 52.945 57.377 -4.432 RESID 8 (C): CB 48.577 48.577 31.318 17.259 RESID 8 (C): H 8.013 8.013 8.684 -0.671 RESID 9 (D): HA 4.381 4.381 4.922 -0.541 RESID 9 (D): CA 54.266 54.266 54.043 0.223 RESID 9 (D): CB 43.113 43.113 43.994 -0.881 RESID 9 (D): H 8.432 8.432 8.793 -0.361 RESID 10 (N): HA 4.513 4.513 4.497 0.016 RESID 10 (N): CA 55.038 55.038 56.190 -1.152 RESID 10 (N): CB 38.176 38.176 38.586 -0.410 RESID 10 (N): H 9.082 9.082 8.820 0.262 RESID 11 (D): HA 4.664 4.664 4.710 -0.046 RESID 11 (D): CA 55.521 55.521 55.844 -0.323 RESID 11 (D): CB 39.457 39.457 41.731 -2.274 RESID 11 (D): H 8.418 8.418 7.921 0.497 RESID 12 (R): HA 4.321 4.321 4.472 -0.151 RESID 12 (R): CA 55.928 55.928 56.138 -0.210 RESID 12 (R): H 8.191 8.191 8.726 -0.535 RESID 13 (G): CA 44.220 44.220 44.344 -0.124 RESID 13 (G): H 7.410 7.410 7.535 -0.125 RESID 14 (P): HA 4.497 4.497 4.734 -0.237 RESID 14 (P): CB 34.666 34.666 33.584 1.082 RESID 15 (R): HA 4.413 4.413 4.807 -0.394 RESID 15 (R): CA 54.444 54.444 54.646 -0.202 RESID 15 (R): H 8.632 8.632 8.476 0.156 RESID 16 (C): HA 4.570 4.570 5.075 -0.505 RESID 16 (C): CA 55.690 55.690 59.481 -3.791 RESID 16 (C): CB 39.457 39.457 26.507 12.950 RESID 16 (C): H 8.968 8.968 8.703 0.265 RESID 17 (C): HA 4.564 4.564 4.501 0.063 RESID 17 (C): CA 53.495 53.495 59.527 -6.032 RESID 17 (C): CB 39.486 39.486 27.833 11.653 RESID 17 (C): H 10.147 10.147 8.732 1.415 RESID 18 (S): HA 4.219 4.219 4.180 0.039 RESID 18 (S): CA 60.065 60.065 61.419 -1.354 RESID 18 (S): CB 62.259 62.259 63.121 -0.862 RESID 18 (S): H 8.943 8.943 8.741 0.202 RESID 19 (G): CA 45.411 45.411 44.947 0.464 RESID 19 (G): H 8.946 8.946 8.204 0.742 RESID 20 (Q): HA 4.280 4.280 4.536 -0.256 RESID 20 (Q): CA 52.605 52.605 53.969 -1.364 RESID 20 (Q): H 7.902 7.902 7.819 0.083 RESID 21 (G): CA 44.825 44.825 44.710 0.115 RESID 21 (G): H 7.685 7.685 7.877 -0.192 RESID 22 (N): HA 4.937 4.937 5.050 -0.113 RESID 22 (N): CA 50.833 50.833 52.092 -1.259 RESID 22 (N): CB 41.252 41.252 42.615 -1.363 RESID 22 (N): H 8.318 8.318 8.652 -0.334 RESID 23 (C): HA 4.671 4.671 4.875 -0.204 RESID 23 (C): CA 51.888 51.888 58.464 -6.576 RESID 23 (C): CB 38.365 38.365 25.914 12.451 RESID 23 (C): H 8.956 8.956 8.707 0.249 RESID 24 (V): HA 4.497 4.497 4.706 -0.209 RESID 24 (V): CB 34.899 34.899 35.162 -0.263 RESID 24 (V): H 8.895 8.895 9.202 -0.307 RESID 25 (P): HA 4.499 4.499 4.664 -0.165 RESID 26 (L): HA 4.780 4.780 4.808 -0.028 RESID 26 (L): CA 55.861 55.861 51.342 4.519 RESID 26 (L): CB 42.984 42.984 43.191 -0.206 RESID 26 (L): H 8.145 8.145 8.215 -0.070 RESID 27 (P): HA 4.013 4.013 4.037 -0.024 RESID 27 (P): CA 64.112 64.112 65.466 -1.354 RESID 27 (P): CB 31.664 31.664 31.632 0.032 RESID 28 (F): HA 4.187 4.187 4.549 -0.362 RESID 28 (F): CA 60.859 60.859 58.971 1.888 RESID 28 (F): CB 37.698 37.698 38.549 -0.851 RESID 28 (F): H 8.364 8.364 7.614 0.750 RESID 29 (L): HA 4.360 4.360 4.372 -0.012 RESID 29 (L): CA 55.572 55.572 54.785 0.787 RESID 29 (L): CB 44.027 44.027 41.169 2.858 RESID 29 (L): H 8.239 8.239 8.095 0.144 RESID 30 (G): CA 44.654 44.654 45.224 -0.570 RESID 30 (G): H 7.976 7.976 7.834 0.142 RESID 31 (G): CA 46.129 46.129 45.376 0.753 RESID 31 (G): H 8.061 8.061 7.775 0.286 RESID 32 (V): HA 4.835 4.835 5.034 -0.199 RESID 32 (V): CA 60.065 60.065 59.688 0.377 RESID 32 (V): CB 36.485 36.485 36.892 -0.408 RESID 32 (V): H 8.601 8.601 9.028 -0.427 RESID 33 (C): HA 4.942 4.942 5.208 -0.266 RESID 33 (C): CA 56.391 56.391 57.855 -1.464 RESID 33 (C): CB 39.298 39.298 24.751 14.547 RESID 33 (C): H 7.979 7.979 8.387 -0.408 RESID 34 (A): HA 4.754 4.754 4.740 0.014 RESID 34 (A): CA 51.829 51.829 51.329 0.500 RESID 34 (A): CB 22.603 22.603 22.369 0.234 RESID 34 (A): H 9.715 9.715 9.089 0.626 N HA C CA CB H RESID 3 (L): ----- -0.202 ----- 0.740 -1.213 0.035 RESID 4 (I): ----- -0.413 ----- 0.503 1.289 -0.297 RESID 5 (G): ----- ----- ----- -0.360 ----- 0.010 RESID 6 (Q): ----- -0.115 ----- 0.429 -0.956 0.438 RESID 7 (R): ----- -0.166 ----- -1.196 ----- -0.357 RESID 8 (C): ----- -0.225 ----- -4.432 17.259 -0.671 RESID 9 (D): ----- -0.541 ----- 0.223 -0.881 -0.361 RESID 10 (N): ----- 0.016 ----- -1.152 -0.410 0.262 RESID 11 (D): ----- -0.046 ----- -0.323 -2.274 0.497 RESID 12 (R): ----- -0.151 ----- -0.210 ----- -0.535 RESID 13 (G): ----- ----- ----- -0.124 ----- -0.125 RESID 14 (P): ----- -0.237 ----- ----- 1.082 ----- RESID 15 (R): ----- -0.394 ----- -0.202 ----- 0.156 RESID 16 (C): ----- -0.505 ----- -3.791 12.950 0.265 RESID 17 (C): ----- 0.063 ----- -6.032 11.653 1.415 RESID 18 (S): ----- 0.039 ----- -1.354 -0.862 0.202 RESID 19 (G): ----- ----- ----- 0.464 ----- 0.742 RESID 20 (Q): ----- -0.256 ----- -1.364 ----- 0.083 RESID 21 (G): ----- ----- ----- 0.115 ----- -0.192 RESID 22 (N): ----- -0.113 ----- -1.259 -1.363 -0.334 RESID 23 (C): ----- -0.204 ----- -6.576 12.451 0.249 RESID 24 (V): ----- -0.209 ----- ----- -0.263 -0.307 RESID 25 (P): ----- -0.165 ----- ----- ----- ----- RESID 26 (L): ----- -0.028 ----- 4.519 -0.206 -0.070 RESID 27 (P): ----- -0.024 ----- -1.354 0.032 ----- RESID 28 (F): ----- -0.362 ----- 1.888 -0.851 0.750 RESID 29 (L): ----- -0.012 ----- 0.787 2.858 0.144 RESID 30 (G): ----- ----- ----- -0.570 ----- 0.142 RESID 31 (G): ----- ----- ----- 0.753 ----- 0.286 RESID 32 (V): ----- -0.199 ----- 0.377 -0.408 -0.427 RESID 33 (C): ----- -0.266 ----- -1.464 14.547 -0.408 RESID 34 (A): ----- 0.014 ----- 0.500 0.234 0.626 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 39 Average Difference: 0.094 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.260 ppm Count: 30 Average Difference: 0.676 +/- 2.193 ppm DATA CS_STAT_INFO CB RMS: 6.712 ppm Count: 22 Average Difference: -2.948 +/- 6.172 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 30 Average Difference: -0.080 +/- 0.450 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.748 0.062 RESID 2 (V): CA 60.038 60.038 59.688 0.350 RESID 2 (V): CB 34.424 34.424 34.200 0.224 RESID 2 (V): H 8.976 8.976 8.776 0.200 RESID 3 (L): HA 4.432 4.432 4.598 -0.166 RESID 3 (L): CA 53.139 53.139 52.464 0.675 RESID 3 (L): CB 42.658 42.658 43.581 -0.923 RESID 3 (L): H 7.973 7.973 7.719 0.254 RESID 4 (I): HA 3.493 3.493 3.954 -0.461 RESID 4 (I): CA 63.129 63.129 62.527 0.602 RESID 4 (I): CB 38.436 38.436 37.337 1.099 RESID 4 (I): H 8.340 8.340 8.503 -0.163 RESID 5 (G): CA 44.749 44.749 44.967 -0.218 RESID 5 (G): H 9.146 9.146 9.169 -0.023 RESID 6 (Q): HA 4.492 4.492 4.406 0.086 RESID 6 (Q): CA 54.800 54.800 55.044 -0.244 RESID 6 (Q): CB 29.633 29.633 29.841 -0.208 RESID 6 (Q): H 8.233 8.233 7.571 0.662 RESID 7 (R): HA 4.783 4.783 4.912 -0.129 RESID 7 (R): CA 54.161 54.161 55.959 -1.798 RESID 7 (R): H 8.123 8.123 8.462 -0.339 RESID 8 (C): HA 4.887 4.887 4.921 -0.034 RESID 8 (C): CA 52.945 52.945 56.143 -3.198 RESID 8 (C): CB 48.577 48.577 31.103 17.474 RESID 8 (C): H 8.013 8.013 8.721 -0.708 RESID 9 (D): HA 4.381 4.381 4.884 -0.503 RESID 9 (D): CA 54.266 54.266 53.697 0.569 RESID 9 (D): CB 43.113 43.113 44.905 -1.792 RESID 9 (D): H 8.432 8.432 8.557 -0.125 RESID 10 (N): HA 4.513 4.513 4.547 -0.034 RESID 10 (N): CA 55.038 55.038 55.500 -0.462 RESID 10 (N): CB 38.176 38.176 38.575 -0.399 RESID 10 (N): H 9.082 9.082 8.650 0.432 RESID 11 (D): HA 4.664 4.664 4.553 0.111 RESID 11 (D): CA 55.521 55.521 56.108 -0.587 RESID 11 (D): CB 39.457 39.457 40.927 -1.470 RESID 11 (D): H 8.418 8.418 8.474 -0.056 RESID 12 (R): HA 4.321 4.321 4.426 -0.105 RESID 12 (R): CA 55.928 55.928 56.216 -0.288 RESID 12 (R): H 8.191 8.191 9.043 -0.852 RESID 13 (G): CA 44.220 44.220 44.149 0.071 RESID 13 (G): H 7.410 7.410 7.680 -0.270 RESID 14 (P): HA 4.497 4.497 4.747 -0.250 RESID 14 (P): CB 34.666 34.666 33.407 1.259 RESID 15 (R): HA 4.413 4.413 4.749 -0.336 RESID 15 (R): CA 54.444 54.444 54.775 -0.331 RESID 15 (R): H 8.632 8.632 8.390 0.242 RESID 16 (C): HA 4.570 4.570 4.937 -0.367 RESID 16 (C): CA 55.690 55.690 59.503 -3.813 RESID 16 (C): CB 39.457 39.457 26.154 13.303 RESID 16 (C): H 8.968 8.968 8.605 0.363 RESID 17 (C): HA 4.564 4.564 4.434 0.130 RESID 17 (C): CA 53.495 53.495 59.581 -6.086 RESID 17 (C): CB 39.486 39.486 28.302 11.184 RESID 17 (C): H 10.147 10.147 9.005 1.142 RESID 18 (S): HA 4.219 4.219 4.215 0.004 RESID 18 (S): CA 60.065 60.065 60.227 -0.163 RESID 18 (S): CB 62.259 62.259 62.956 -0.697 RESID 18 (S): H 8.943 8.943 8.745 0.198 RESID 19 (G): CA 45.411 45.411 45.066 0.346 RESID 19 (G): H 8.946 8.946 8.679 0.267 RESID 20 (Q): HA 4.280 4.280 4.526 -0.246 RESID 20 (Q): CA 52.605 52.605 54.931 -2.326 RESID 20 (Q): H 7.902 7.902 8.216 -0.314 RESID 21 (G): CA 44.825 44.825 44.636 0.189 RESID 21 (G): H 7.685 7.685 7.963 -0.278 RESID 22 (N): HA 4.937 4.937 5.020 -0.083 RESID 22 (N): CA 50.833 50.833 52.444 -1.611 RESID 22 (N): CB 41.252 41.252 42.739 -1.487 RESID 22 (N): H 8.318 8.318 8.664 -0.346 RESID 23 (C): HA 4.671 4.671 4.759 -0.088 RESID 23 (C): CA 51.888 51.888 59.305 -7.417 RESID 23 (C): CB 38.365 38.365 25.438 12.927 RESID 23 (C): H 8.956 8.956 8.737 0.219 RESID 24 (V): HA 4.497 4.497 4.593 -0.096 RESID 24 (V): CB 34.899 34.899 32.227 2.672 RESID 24 (V): H 8.895 8.895 9.030 -0.135 RESID 25 (P): HA 4.499 4.499 4.756 -0.257 RESID 26 (L): HA 4.780 4.780 4.822 -0.042 RESID 26 (L): CA 55.861 55.861 51.966 3.895 RESID 26 (L): CB 42.984 42.984 45.178 -2.194 RESID 26 (L): H 8.145 8.145 8.383 -0.238 RESID 27 (P): HA 4.013 4.013 4.412 -0.399 RESID 27 (P): CA 64.112 64.112 63.519 0.593 RESID 27 (P): CB 31.664 31.664 29.785 1.879 RESID 28 (F): HA 4.187 4.187 4.638 -0.451 RESID 28 (F): CA 60.859 60.859 58.958 1.901 RESID 28 (F): CB 37.698 37.698 40.183 -2.485 RESID 28 (F): H 8.364 8.364 8.611 -0.247 RESID 29 (L): HA 4.360 4.360 5.085 -0.725 RESID 29 (L): CA 55.572 55.572 54.756 0.816 RESID 29 (L): CB 44.027 44.027 43.746 0.281 RESID 29 (L): H 8.239 8.239 8.229 0.010 RESID 30 (G): CA 44.654 44.654 44.704 -0.050 RESID 30 (G): H 7.976 7.976 8.490 -0.514 RESID 31 (G): CA 46.129 46.129 45.330 0.799 RESID 31 (G): H 8.061 8.061 7.487 0.574 RESID 32 (V): HA 4.835 4.835 5.187 -0.352 RESID 32 (V): CA 60.065 60.065 58.066 1.999 RESID 32 (V): CB 36.485 36.485 35.059 1.426 RESID 32 (V): H 8.601 8.601 8.882 -0.281 RESID 33 (C): HA 4.942 4.942 4.897 0.045 RESID 33 (C): CA 56.391 56.391 58.737 -2.346 RESID 33 (C): CB 39.298 39.298 24.809 14.489 RESID 33 (C): H 7.979 7.979 8.642 -0.663 RESID 34 (A): HA 4.754 4.754 4.793 -0.039 RESID 34 (A): CA 51.829 51.829 50.839 0.990 RESID 34 (A): CB 22.603 22.603 22.341 0.262 RESID 34 (A): H 9.715 9.715 9.056 0.659 N HA C CA CB H RESID 3 (L): ----- -0.166 ----- 0.675 -0.923 0.254 RESID 4 (I): ----- -0.461 ----- 0.602 1.099 -0.163 RESID 5 (G): ----- ----- ----- -0.218 ----- -0.023 RESID 6 (Q): ----- 0.086 ----- -0.244 -0.208 0.662 RESID 7 (R): ----- -0.129 ----- -1.798 ----- -0.339 RESID 8 (C): ----- -0.034 ----- -3.198 17.474 -0.708 RESID 9 (D): ----- -0.503 ----- 0.569 -1.792 -0.125 RESID 10 (N): ----- -0.034 ----- -0.462 -0.399 0.432 RESID 11 (D): ----- 0.111 ----- -0.587 -1.470 -0.056 RESID 12 (R): ----- -0.105 ----- -0.288 ----- -0.852 RESID 13 (G): ----- ----- ----- 0.071 ----- -0.270 RESID 14 (P): ----- -0.250 ----- ----- 1.259 ----- RESID 15 (R): ----- -0.336 ----- -0.331 ----- 0.242 RESID 16 (C): ----- -0.367 ----- -3.813 13.303 0.363 RESID 17 (C): ----- 0.130 ----- -6.086 11.184 1.142 RESID 18 (S): ----- 0.004 ----- -0.163 -0.697 0.198 RESID 19 (G): ----- ----- ----- 0.346 ----- 0.267 RESID 20 (Q): ----- -0.246 ----- -2.326 ----- -0.314 RESID 21 (G): ----- ----- ----- 0.189 ----- -0.278 RESID 22 (N): ----- -0.083 ----- -1.611 -1.487 -0.346 RESID 23 (C): ----- -0.088 ----- -7.417 12.927 0.219 RESID 24 (V): ----- -0.096 ----- ----- 2.672 -0.135 RESID 25 (P): ----- -0.257 ----- ----- ----- ----- RESID 26 (L): ----- -0.042 ----- 3.895 -2.194 -0.238 RESID 27 (P): ----- -0.399 ----- 0.593 1.879 ----- RESID 28 (F): ----- -0.451 ----- 1.901 -2.485 -0.247 RESID 29 (L): ----- -0.725 ----- 0.816 0.281 0.010 RESID 30 (G): ----- ----- ----- -0.050 ----- -0.514 RESID 31 (G): ----- ----- ----- 0.799 ----- 0.574 RESID 32 (V): ----- -0.352 ----- 1.999 1.426 -0.281 RESID 33 (C): ----- 0.045 ----- -2.346 14.489 -0.663 RESID 34 (A): ----- -0.039 ----- 0.990 0.262 0.659 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 39 Average Difference: 0.088 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.319 ppm Count: 30 Average Difference: 0.571 +/- 2.286 ppm DATA CS_STAT_INFO CB RMS: 6.810 ppm Count: 22 Average Difference: -3.037 +/- 6.238 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 30 Average Difference: 0.011 +/- 0.448 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.845 -0.035 RESID 2 (V): CA 60.038 60.038 59.868 0.170 RESID 2 (V): CB 34.424 34.424 34.110 0.314 RESID 2 (V): H 8.976 8.976 8.887 0.089 RESID 3 (L): HA 4.432 4.432 5.102 -0.670 RESID 3 (L): CA 53.139 53.139 52.380 0.759 RESID 3 (L): CB 42.658 42.658 43.710 -1.052 RESID 3 (L): H 7.973 7.973 9.014 -1.041 RESID 4 (I): HA 3.493 3.493 3.764 -0.271 RESID 4 (I): CA 63.129 63.129 62.529 0.600 RESID 4 (I): CB 38.436 38.436 37.286 1.150 RESID 4 (I): H 8.340 8.340 8.750 -0.410 RESID 5 (G): CA 44.749 44.749 44.928 -0.180 RESID 5 (G): H 9.146 9.146 8.977 0.169 RESID 6 (Q): HA 4.492 4.492 4.468 0.024 RESID 6 (Q): CA 54.800 54.800 54.423 0.377 RESID 6 (Q): CB 29.633 29.633 30.379 -0.746 RESID 6 (Q): H 8.233 8.233 7.643 0.590 RESID 7 (R): HA 4.783 4.783 5.184 -0.401 RESID 7 (R): CA 54.161 54.161 56.253 -2.092 RESID 7 (R): H 8.123 8.123 8.514 -0.391 RESID 8 (C): HA 4.887 4.887 5.196 -0.309 RESID 8 (C): CA 52.945 52.945 55.950 -3.005 RESID 8 (C): CB 48.577 48.577 31.511 17.066 RESID 8 (C): H 8.013 8.013 8.951 -0.938 RESID 9 (D): HA 4.381 4.381 4.856 -0.475 RESID 9 (D): CA 54.266 54.266 53.628 0.638 RESID 9 (D): CB 43.113 43.113 44.314 -1.201 RESID 9 (D): H 8.432 8.432 8.470 -0.038 RESID 10 (N): HA 4.513 4.513 4.506 0.007 RESID 10 (N): CA 55.038 55.038 56.127 -1.089 RESID 10 (N): CB 38.176 38.176 38.826 -0.650 RESID 10 (N): H 9.082 9.082 8.839 0.243 RESID 11 (D): HA 4.664 4.664 4.671 -0.007 RESID 11 (D): CA 55.521 55.521 57.080 -1.559 RESID 11 (D): CB 39.457 39.457 41.725 -2.268 RESID 11 (D): H 8.418 8.418 8.430 -0.012 RESID 12 (R): HA 4.321 4.321 4.395 -0.074 RESID 12 (R): CA 55.928 55.928 56.056 -0.128 RESID 12 (R): H 8.191 8.191 8.954 -0.763 RESID 13 (G): CA 44.220 44.220 44.023 0.197 RESID 13 (G): H 7.410 7.410 7.550 -0.140 RESID 14 (P): HA 4.497 4.497 4.548 -0.051 RESID 14 (P): CB 34.666 34.666 32.780 1.886 RESID 15 (R): HA 4.413 4.413 4.593 -0.180 RESID 15 (R): CA 54.444 54.444 54.880 -0.436 RESID 15 (R): H 8.632 8.632 8.539 0.093 RESID 16 (C): HA 4.570 4.570 4.964 -0.394 RESID 16 (C): CA 55.690 55.690 59.267 -3.577 RESID 16 (C): CB 39.457 39.457 26.051 13.406 RESID 16 (C): H 8.968 8.968 8.546 0.422 RESID 17 (C): HA 4.564 4.564 4.397 0.167 RESID 17 (C): CA 53.495 53.495 59.469 -5.974 RESID 17 (C): CB 39.486 39.486 28.344 11.142 RESID 17 (C): H 10.147 10.147 8.898 1.249 RESID 18 (S): HA 4.219 4.219 4.221 -0.002 RESID 18 (S): CA 60.065 60.065 60.325 -0.261 RESID 18 (S): CB 62.259 62.259 62.211 0.048 RESID 18 (S): H 8.943 8.943 8.765 0.178 RESID 19 (G): CA 45.411 45.411 44.899 0.512 RESID 19 (G): H 8.946 8.946 8.630 0.316 RESID 20 (Q): HA 4.280 4.280 4.504 -0.224 RESID 20 (Q): CA 52.605 52.605 54.912 -2.307 RESID 20 (Q): H 7.902 7.902 8.065 -0.163 RESID 21 (G): CA 44.825 44.825 44.747 0.078 RESID 21 (G): H 7.685 7.685 7.906 -0.221 RESID 22 (N): HA 4.937 4.937 4.894 0.043 RESID 22 (N): CA 50.833 50.833 52.002 -1.169 RESID 22 (N): CB 41.252 41.252 41.563 -0.311 RESID 22 (N): H 8.318 8.318 8.683 -0.365 RESID 23 (C): HA 4.671 4.671 4.591 0.080 RESID 23 (C): CA 51.888 51.888 58.417 -6.529 RESID 23 (C): CB 38.365 38.365 25.745 12.620 RESID 23 (C): H 8.956 8.956 8.835 0.121 RESID 24 (V): HA 4.497 4.497 4.520 -0.023 RESID 24 (V): CB 34.899 34.899 34.007 0.892 RESID 24 (V): H 8.895 8.895 8.908 -0.013 RESID 25 (P): HA 4.499 4.499 4.680 -0.181 RESID 26 (L): HA 4.780 4.780 4.806 -0.026 RESID 26 (L): CA 55.861 55.861 51.555 4.306 RESID 26 (L): CB 42.984 42.984 43.328 -0.344 RESID 26 (L): H 8.145 8.145 7.762 0.383 RESID 27 (P): HA 4.013 4.013 3.998 0.015 RESID 27 (P): CA 64.112 64.112 65.712 -1.600 RESID 27 (P): CB 31.664 31.664 31.608 0.056 RESID 28 (F): HA 4.187 4.187 4.527 -0.340 RESID 28 (F): CA 60.859 60.859 59.192 1.667 RESID 28 (F): CB 37.698 37.698 39.191 -1.493 RESID 28 (F): H 8.364 8.364 7.721 0.643 RESID 29 (L): HA 4.360 4.360 4.534 -0.174 RESID 29 (L): CA 55.572 55.572 54.282 1.290 RESID 29 (L): CB 44.027 44.027 41.771 2.256 RESID 29 (L): H 8.239 8.239 7.721 0.518 RESID 30 (G): CA 44.654 44.654 45.581 -0.928 RESID 30 (G): H 7.976 7.976 8.567 -0.591 RESID 31 (G): CA 46.129 46.129 45.362 0.767 RESID 31 (G): H 8.061 8.061 7.688 0.373 RESID 32 (V): HA 4.835 4.835 5.437 -0.602 RESID 32 (V): CA 60.065 60.065 58.093 1.972 RESID 32 (V): CB 36.485 36.485 35.143 1.342 RESID 32 (V): H 8.601 8.601 9.168 -0.567 RESID 33 (C): HA 4.942 4.942 4.908 0.034 RESID 33 (C): CA 56.391 56.391 59.203 -2.812 RESID 33 (C): CB 39.298 39.298 25.050 14.248 RESID 33 (C): H 7.979 7.979 8.299 -0.320 RESID 34 (A): HA 4.754 4.754 4.947 -0.193 RESID 34 (A): CA 51.829 51.829 50.865 0.964 RESID 34 (A): CB 22.603 22.603 22.145 0.459 RESID 34 (A): H 9.715 9.715 9.034 0.681 N HA C CA CB H RESID 3 (L): ----- -0.670 ----- 0.759 -1.052 -1.041 RESID 4 (I): ----- -0.271 ----- 0.600 1.150 -0.410 RESID 5 (G): ----- ----- ----- -0.180 ----- 0.169 RESID 6 (Q): ----- 0.024 ----- 0.377 -0.746 0.590 RESID 7 (R): ----- -0.401 ----- -2.092 ----- -0.391 RESID 8 (C): ----- -0.309 ----- -3.005 17.066 -0.938 RESID 9 (D): ----- -0.475 ----- 0.638 -1.201 -0.038 RESID 10 (N): ----- 0.007 ----- -1.089 -0.650 0.243 RESID 11 (D): ----- -0.007 ----- -1.559 -2.268 -0.012 RESID 12 (R): ----- -0.074 ----- -0.128 ----- -0.763 RESID 13 (G): ----- ----- ----- 0.197 ----- -0.140 RESID 14 (P): ----- -0.051 ----- ----- 1.886 ----- RESID 15 (R): ----- -0.180 ----- -0.436 ----- 0.093 RESID 16 (C): ----- -0.394 ----- -3.577 13.406 0.422 RESID 17 (C): ----- 0.167 ----- -5.974 11.142 1.249 RESID 18 (S): ----- -0.002 ----- -0.261 0.048 0.178 RESID 19 (G): ----- ----- ----- 0.512 ----- 0.316 RESID 20 (Q): ----- -0.224 ----- -2.307 ----- -0.163 RESID 21 (G): ----- ----- ----- 0.078 ----- -0.221 RESID 22 (N): ----- 0.043 ----- -1.169 -0.311 -0.365 RESID 23 (C): ----- 0.080 ----- -6.529 12.620 0.121 RESID 24 (V): ----- -0.023 ----- ----- 0.892 -0.013 RESID 25 (P): ----- -0.181 ----- ----- ----- ----- RESID 26 (L): ----- -0.026 ----- 4.306 -0.344 0.383 RESID 27 (P): ----- 0.015 ----- -1.600 0.056 ----- RESID 28 (F): ----- -0.340 ----- 1.667 -1.493 0.643 RESID 29 (L): ----- -0.174 ----- 1.290 2.256 0.518 RESID 30 (G): ----- ----- ----- -0.928 ----- -0.591 RESID 31 (G): ----- ----- ----- 0.767 ----- 0.373 RESID 32 (V): ----- -0.602 ----- 1.972 1.342 -0.567 RESID 33 (C): ----- 0.034 ----- -2.812 14.248 -0.320 RESID 34 (A): ----- -0.193 ----- 0.964 0.459 0.681 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 39 Average Difference: 0.085 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.285 ppm Count: 30 Average Difference: 0.645 +/- 2.230 ppm DATA CS_STAT_INFO CB RMS: 6.679 ppm Count: 22 Average Difference: -3.128 +/- 6.040 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 30 Average Difference: -0.003 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.849 -0.039 RESID 2 (V): CA 60.038 60.038 59.699 0.339 RESID 2 (V): CB 34.424 34.424 34.290 0.134 RESID 2 (V): H 8.976 8.976 8.871 0.105 RESID 3 (L): HA 4.432 4.432 4.659 -0.227 RESID 3 (L): CA 53.139 53.139 52.575 0.564 RESID 3 (L): CB 42.658 42.658 43.326 -0.668 RESID 3 (L): H 7.973 7.973 8.032 -0.059 RESID 4 (I): HA 3.493 3.493 3.764 -0.271 RESID 4 (I): CA 63.129 63.129 62.510 0.619 RESID 4 (I): CB 38.436 38.436 37.482 0.954 RESID 4 (I): H 8.340 8.340 8.135 0.205 RESID 5 (G): CA 44.749 44.749 44.998 -0.249 RESID 5 (G): H 9.146 9.146 9.023 0.123 RESID 6 (Q): HA 4.492 4.492 4.381 0.111 RESID 6 (Q): CA 54.800 54.800 55.016 -0.216 RESID 6 (Q): CB 29.633 29.633 29.995 -0.362 RESID 6 (Q): H 8.233 8.233 7.594 0.639 RESID 7 (R): HA 4.783 4.783 5.022 -0.239 RESID 7 (R): CA 54.161 54.161 56.217 -2.056 RESID 7 (R): H 8.123 8.123 8.511 -0.388 RESID 8 (C): HA 4.887 4.887 5.178 -0.291 RESID 8 (C): CA 52.945 52.945 55.994 -3.049 RESID 8 (C): CB 48.577 48.577 31.735 16.842 RESID 8 (C): H 8.013 8.013 8.892 -0.879 RESID 9 (D): HA 4.381 4.381 4.948 -0.567 RESID 9 (D): CA 54.266 54.266 53.773 0.493 RESID 9 (D): CB 43.113 43.113 44.534 -1.421 RESID 9 (D): H 8.432 8.432 8.559 -0.127 RESID 10 (N): HA 4.513 4.513 4.347 0.166 RESID 10 (N): CA 55.038 55.038 57.087 -2.049 RESID 10 (N): CB 38.176 38.176 38.697 -0.521 RESID 10 (N): H 9.082 9.082 8.861 0.221 RESID 11 (D): HA 4.664 4.664 4.747 -0.083 RESID 11 (D): CA 55.521 55.521 56.124 -0.603 RESID 11 (D): CB 39.457 39.457 41.397 -1.940 RESID 11 (D): H 8.418 8.418 8.013 0.405 RESID 12 (R): HA 4.321 4.321 4.369 -0.048 RESID 12 (R): CA 55.928 55.928 56.706 -0.778 RESID 12 (R): H 8.191 8.191 8.820 -0.629 RESID 13 (G): CA 44.220 44.220 44.017 0.204 RESID 13 (G): H 7.410 7.410 7.693 -0.283 RESID 14 (P): HA 4.497 4.497 4.574 -0.077 RESID 14 (P): CB 34.666 34.666 32.917 1.749 RESID 15 (R): HA 4.413 4.413 4.602 -0.189 RESID 15 (R): CA 54.444 54.444 55.055 -0.611 RESID 15 (R): H 8.632 8.632 8.365 0.267 RESID 16 (C): HA 4.570 4.570 5.141 -0.571 RESID 16 (C): CA 55.690 55.690 58.550 -2.860 RESID 16 (C): CB 39.457 39.457 26.544 12.913 RESID 16 (C): H 8.968 8.968 8.402 0.566 RESID 17 (C): HA 4.564 4.564 4.455 0.109 RESID 17 (C): CA 53.495 53.495 59.118 -5.623 RESID 17 (C): CB 39.486 39.486 28.307 11.179 RESID 17 (C): H 10.147 10.147 8.808 1.339 RESID 18 (S): HA 4.219 4.219 4.201 0.018 RESID 18 (S): CA 60.065 60.065 60.139 -0.074 RESID 18 (S): CB 62.259 62.259 61.940 0.319 RESID 18 (S): H 8.943 8.943 8.739 0.204 RESID 19 (G): CA 45.411 45.411 45.111 0.300 RESID 19 (G): H 8.946 8.946 8.279 0.667 RESID 20 (Q): HA 4.280 4.280 4.483 -0.203 RESID 20 (Q): CA 52.605 52.605 56.569 -3.964 RESID 20 (Q): H 7.902 7.902 8.378 -0.476 RESID 21 (G): CA 44.825 44.825 44.904 -0.079 RESID 21 (G): H 7.685 7.685 7.517 0.168 RESID 22 (N): HA 4.937 4.937 5.070 -0.133 RESID 22 (N): CA 50.833 50.833 52.303 -1.470 RESID 22 (N): CB 41.252 41.252 42.548 -1.296 RESID 22 (N): H 8.318 8.318 8.823 -0.505 RESID 23 (C): HA 4.671 4.671 4.652 0.019 RESID 23 (C): CA 51.888 51.888 58.563 -6.675 RESID 23 (C): CB 38.365 38.365 26.141 12.224 RESID 23 (C): H 8.956 8.956 8.618 0.338 RESID 24 (V): HA 4.497 4.497 4.630 -0.133 RESID 24 (V): CB 34.899 34.899 34.300 0.599 RESID 24 (V): H 8.895 8.895 9.050 -0.155 RESID 25 (P): HA 4.499 4.499 4.791 -0.292 RESID 26 (L): HA 4.780 4.780 4.825 -0.045 RESID 26 (L): CA 55.861 55.861 51.469 4.392 RESID 26 (L): CB 42.984 42.984 42.968 0.016 RESID 26 (L): H 8.145 8.145 7.846 0.299 RESID 27 (P): HA 4.013 4.013 4.052 -0.039 RESID 27 (P): CA 64.112 64.112 65.651 -1.539 RESID 27 (P): CB 31.664 31.664 31.696 -0.032 RESID 28 (F): HA 4.187 4.187 4.527 -0.341 RESID 28 (F): CA 60.859 60.859 58.864 1.995 RESID 28 (F): CB 37.698 37.698 38.954 -1.256 RESID 28 (F): H 8.364 8.364 7.680 0.684 RESID 29 (L): HA 4.360 4.360 4.330 0.030 RESID 29 (L): CA 55.572 55.572 55.012 0.560 RESID 29 (L): CB 44.027 44.027 41.310 2.717 RESID 29 (L): H 8.239 8.239 7.863 0.376 RESID 30 (G): CA 44.654 44.654 45.170 -0.516 RESID 30 (G): H 7.976 7.976 8.389 -0.413 RESID 31 (G): CA 46.129 46.129 45.237 0.892 RESID 31 (G): H 8.061 8.061 7.700 0.361 RESID 32 (V): HA 4.835 4.835 5.330 -0.495 RESID 32 (V): CA 60.065 60.065 58.516 1.549 RESID 32 (V): CB 36.485 36.485 35.547 0.938 RESID 32 (V): H 8.601 8.601 8.992 -0.391 RESID 33 (C): HA 4.942 4.942 5.117 -0.175 RESID 33 (C): CA 56.391 56.391 59.016 -2.625 RESID 33 (C): CB 39.298 39.298 25.527 13.771 RESID 33 (C): H 7.979 7.979 8.413 -0.434 RESID 34 (A): HA 4.754 4.754 4.621 0.133 RESID 34 (A): CA 51.829 51.829 51.082 0.747 RESID 34 (A): CB 22.603 22.603 21.858 0.745 RESID 34 (A): H 9.715 9.715 8.803 0.912 N HA C CA CB H RESID 3 (L): ----- -0.227 ----- 0.564 -0.668 -0.059 RESID 4 (I): ----- -0.271 ----- 0.619 0.954 0.205 RESID 5 (G): ----- ----- ----- -0.249 ----- 0.123 RESID 6 (Q): ----- 0.111 ----- -0.216 -0.362 0.639 RESID 7 (R): ----- -0.239 ----- -2.056 ----- -0.388 RESID 8 (C): ----- -0.291 ----- -3.049 16.842 -0.879 RESID 9 (D): ----- -0.567 ----- 0.493 -1.421 -0.127 RESID 10 (N): ----- 0.166 ----- -2.049 -0.521 0.221 RESID 11 (D): ----- -0.083 ----- -0.603 -1.940 0.405 RESID 12 (R): ----- -0.048 ----- -0.778 ----- -0.629 RESID 13 (G): ----- ----- ----- 0.204 ----- -0.283 RESID 14 (P): ----- -0.077 ----- ----- 1.749 ----- RESID 15 (R): ----- -0.189 ----- -0.611 ----- 0.267 RESID 16 (C): ----- -0.571 ----- -2.860 12.913 0.566 RESID 17 (C): ----- 0.109 ----- -5.623 11.179 1.339 RESID 18 (S): ----- 0.018 ----- -0.074 0.319 0.204 RESID 19 (G): ----- ----- ----- 0.300 ----- 0.667 RESID 20 (Q): ----- -0.203 ----- -3.964 ----- -0.476 RESID 21 (G): ----- ----- ----- -0.079 ----- 0.168 RESID 22 (N): ----- -0.133 ----- -1.470 -1.296 -0.505 RESID 23 (C): ----- 0.019 ----- -6.675 12.224 0.338 RESID 24 (V): ----- -0.133 ----- ----- 0.599 -0.155 RESID 25 (P): ----- -0.292 ----- ----- ----- ----- RESID 26 (L): ----- -0.045 ----- 4.392 0.016 0.299 RESID 27 (P): ----- -0.039 ----- -1.539 -0.032 ----- RESID 28 (F): ----- -0.341 ----- 1.995 -1.256 0.684 RESID 29 (L): ----- 0.030 ----- 0.560 2.717 0.376 RESID 30 (G): ----- ----- ----- -0.516 ----- -0.413 RESID 31 (G): ----- ----- ----- 0.892 ----- 0.361 RESID 32 (V): ----- -0.495 ----- 1.549 0.938 -0.391 RESID 33 (C): ----- -0.175 ----- -2.625 13.771 -0.434 RESID 34 (A): ----- 0.133 ----- 0.747 0.745 0.912 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 39 Average Difference: 0.075 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.305 ppm Count: 30 Average Difference: 0.746 +/- 2.219 ppm DATA CS_STAT_INFO CB RMS: 6.528 ppm Count: 22 Average Difference: -3.073 +/- 5.895 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 30 Average Difference: -0.105 +/- 0.501 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.646 0.164 RESID 2 (V): CA 60.038 60.038 60.240 -0.202 RESID 2 (V): CB 34.424 34.424 33.299 1.125 RESID 2 (V): H 8.976 8.976 8.642 0.334 RESID 3 (L): HA 4.432 4.432 4.668 -0.236 RESID 3 (L): CA 53.139 53.139 52.252 0.887 RESID 3 (L): CB 42.658 42.658 44.062 -1.404 RESID 3 (L): H 7.973 7.973 7.927 0.046 RESID 4 (I): HA 3.493 3.493 3.839 -0.346 RESID 4 (I): CA 63.129 63.129 63.455 -0.326 RESID 4 (I): CB 38.436 38.436 37.340 1.096 RESID 4 (I): H 8.340 8.340 8.432 -0.092 RESID 5 (G): CA 44.749 44.749 44.847 -0.098 RESID 5 (G): H 9.146 9.146 9.038 0.108 RESID 6 (Q): HA 4.492 4.492 4.434 0.058 RESID 6 (Q): CA 54.800 54.800 54.745 0.056 RESID 6 (Q): CB 29.633 29.633 30.358 -0.725 RESID 6 (Q): H 8.233 8.233 7.722 0.511 RESID 7 (R): HA 4.783 4.783 4.913 -0.130 RESID 7 (R): CA 54.161 54.161 55.854 -1.693 RESID 7 (R): H 8.123 8.123 8.419 -0.296 RESID 8 (C): HA 4.887 4.887 4.892 -0.005 RESID 8 (C): CA 52.945 52.945 56.073 -3.128 RESID 8 (C): CB 48.577 48.577 31.306 17.271 RESID 8 (C): H 8.013 8.013 9.028 -1.015 RESID 9 (D): HA 4.381 4.381 4.937 -0.556 RESID 9 (D): CA 54.266 54.266 53.962 0.305 RESID 9 (D): CB 43.113 43.113 44.243 -1.130 RESID 9 (D): H 8.432 8.432 8.703 -0.271 RESID 10 (N): HA 4.513 4.513 4.538 -0.025 RESID 10 (N): CA 55.038 55.038 55.107 -0.069 RESID 10 (N): CB 38.176 38.176 38.717 -0.541 RESID 10 (N): H 9.082 9.082 8.737 0.345 RESID 11 (D): HA 4.664 4.664 4.551 0.113 RESID 11 (D): CA 55.521 55.521 56.287 -0.766 RESID 11 (D): CB 39.457 39.457 40.992 -1.534 RESID 11 (D): H 8.418 8.418 8.346 0.072 RESID 12 (R): HA 4.321 4.321 4.583 -0.262 RESID 12 (R): CA 55.928 55.928 55.050 0.878 RESID 12 (R): H 8.191 8.191 9.077 -0.886 RESID 13 (G): CA 44.220 44.220 44.289 -0.069 RESID 13 (G): H 7.410 7.410 7.831 -0.421 RESID 14 (P): HA 4.497 4.497 4.654 -0.157 RESID 14 (P): CB 34.666 34.666 33.178 1.488 RESID 15 (R): HA 4.413 4.413 4.706 -0.293 RESID 15 (R): CA 54.444 54.444 55.022 -0.578 RESID 15 (R): H 8.632 8.632 8.401 0.231 RESID 16 (C): HA 4.570 4.570 5.082 -0.512 RESID 16 (C): CA 55.690 55.690 59.266 -3.576 RESID 16 (C): CB 39.457 39.457 27.535 11.922 RESID 16 (C): H 8.968 8.968 8.764 0.204 RESID 17 (C): HA 4.564 4.564 4.502 0.062 RESID 17 (C): CA 53.495 53.495 59.447 -5.952 RESID 17 (C): CB 39.486 39.486 27.856 11.630 RESID 17 (C): H 10.147 10.147 8.842 1.305 RESID 18 (S): HA 4.219 4.219 4.150 0.069 RESID 18 (S): CA 60.065 60.065 61.755 -1.690 RESID 18 (S): CB 62.259 62.259 63.222 -0.963 RESID 18 (S): H 8.943 8.943 8.869 0.074 RESID 19 (G): CA 45.411 45.411 45.052 0.359 RESID 19 (G): H 8.946 8.946 8.213 0.733 RESID 20 (Q): HA 4.280 4.280 4.565 -0.285 RESID 20 (Q): CA 52.605 52.605 54.216 -1.611 RESID 20 (Q): H 7.902 7.902 7.941 -0.039 RESID 21 (G): CA 44.825 44.825 44.666 0.159 RESID 21 (G): H 7.685 7.685 7.724 -0.039 RESID 22 (N): HA 4.937 4.937 4.912 0.025 RESID 22 (N): CA 50.833 50.833 51.753 -0.920 RESID 22 (N): CB 41.252 41.252 41.324 -0.072 RESID 22 (N): H 8.318 8.318 8.275 0.043 RESID 23 (C): HA 4.671 4.671 4.505 0.166 RESID 23 (C): CA 51.888 51.888 59.021 -7.133 RESID 23 (C): CB 38.365 38.365 25.189 13.175 RESID 23 (C): H 8.956 8.956 8.680 0.276 RESID 24 (V): HA 4.497 4.497 4.800 -0.303 RESID 24 (V): CB 34.899 34.899 33.544 1.355 RESID 24 (V): H 8.895 8.895 9.134 -0.239 RESID 25 (P): HA 4.499 4.499 4.484 0.015 RESID 26 (L): HA 4.780 4.780 4.879 -0.099 RESID 26 (L): CA 55.861 55.861 51.476 4.385 RESID 26 (L): CB 42.984 42.984 43.859 -0.875 RESID 26 (L): H 8.145 8.145 8.044 0.101 RESID 27 (P): HA 4.013 4.013 4.490 -0.477 RESID 27 (P): CA 64.112 64.112 64.197 -0.085 RESID 27 (P): CB 31.664 31.664 30.009 1.655 RESID 28 (F): HA 4.187 4.187 4.560 -0.373 RESID 28 (F): CA 60.859 60.859 59.260 1.599 RESID 28 (F): CB 37.698 37.698 40.266 -2.567 RESID 28 (F): H 8.364 8.364 8.740 -0.376 RESID 29 (L): HA 4.360 4.360 4.794 -0.434 RESID 29 (L): CA 55.572 55.572 54.954 0.618 RESID 29 (L): CB 44.027 44.027 42.615 1.412 RESID 29 (L): H 8.239 8.239 8.361 -0.122 RESID 30 (G): CA 44.654 44.654 44.428 0.226 RESID 30 (G): H 7.976 7.976 7.790 0.186 RESID 31 (G): CA 46.129 46.129 44.924 1.205 RESID 31 (G): H 8.061 8.061 8.629 -0.568 RESID 32 (V): HA 4.835 4.835 5.253 -0.418 RESID 32 (V): CA 60.065 60.065 58.031 2.034 RESID 32 (V): CB 36.485 36.485 34.902 1.583 RESID 32 (V): H 8.601 8.601 9.059 -0.458 RESID 33 (C): HA 4.942 4.942 5.216 -0.274 RESID 33 (C): CA 56.391 56.391 58.513 -2.122 RESID 33 (C): CB 39.298 39.298 25.159 14.139 RESID 33 (C): H 7.979 7.979 8.356 -0.377 RESID 34 (A): HA 4.754 4.754 4.682 0.072 RESID 34 (A): CA 51.829 51.829 51.437 0.392 RESID 34 (A): CB 22.603 22.603 22.041 0.562 RESID 34 (A): H 9.715 9.715 8.885 0.830 N HA C CA CB H RESID 3 (L): ----- -0.236 ----- 0.887 -1.404 0.046 RESID 4 (I): ----- -0.346 ----- -0.326 1.096 -0.092 RESID 5 (G): ----- ----- ----- -0.098 ----- 0.108 RESID 6 (Q): ----- 0.058 ----- 0.056 -0.725 0.511 RESID 7 (R): ----- -0.130 ----- -1.693 ----- -0.296 RESID 8 (C): ----- -0.005 ----- -3.128 17.271 -1.015 RESID 9 (D): ----- -0.556 ----- 0.305 -1.130 -0.271 RESID 10 (N): ----- -0.025 ----- -0.069 -0.541 0.345 RESID 11 (D): ----- 0.113 ----- -0.766 -1.534 0.072 RESID 12 (R): ----- -0.262 ----- 0.878 ----- -0.886 RESID 13 (G): ----- ----- ----- -0.069 ----- -0.421 RESID 14 (P): ----- -0.157 ----- ----- 1.488 ----- RESID 15 (R): ----- -0.293 ----- -0.578 ----- 0.231 RESID 16 (C): ----- -0.512 ----- -3.576 11.922 0.204 RESID 17 (C): ----- 0.062 ----- -5.952 11.630 1.305 RESID 18 (S): ----- 0.069 ----- -1.690 -0.963 0.074 RESID 19 (G): ----- ----- ----- 0.359 ----- 0.733 RESID 20 (Q): ----- -0.285 ----- -1.611 ----- -0.039 RESID 21 (G): ----- ----- ----- 0.159 ----- -0.039 RESID 22 (N): ----- 0.025 ----- -0.920 -0.072 0.043 RESID 23 (C): ----- 0.166 ----- -7.133 13.175 0.276 RESID 24 (V): ----- -0.303 ----- ----- 1.355 -0.239 RESID 25 (P): ----- 0.015 ----- ----- ----- ----- RESID 26 (L): ----- -0.099 ----- 4.385 -0.875 0.101 RESID 27 (P): ----- -0.477 ----- -0.085 1.655 ----- RESID 28 (F): ----- -0.373 ----- 1.599 -2.567 -0.376 RESID 29 (L): ----- -0.434 ----- 0.618 1.412 -0.122 RESID 30 (G): ----- ----- ----- 0.226 ----- 0.186 RESID 31 (G): ----- ----- ----- 1.205 ----- -0.568 RESID 32 (V): ----- -0.418 ----- 2.034 1.583 -0.458 RESID 33 (C): ----- -0.274 ----- -2.122 14.139 -0.377 RESID 34 (A): ----- 0.072 ----- 0.392 0.562 0.830 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 39 Average Difference: 0.099 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.261 ppm Count: 30 Average Difference: 0.564 +/- 2.227 ppm DATA CS_STAT_INFO CB RMS: 6.667 ppm Count: 22 Average Difference: -3.118 +/- 6.032 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 30 Average Difference: -0.007 +/- 0.481 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.757 0.053 RESID 2 (V): CA 60.038 60.038 59.691 0.347 RESID 2 (V): CB 34.424 34.424 34.483 -0.059 RESID 2 (V): H 8.976 8.976 8.753 0.223 RESID 3 (L): HA 4.432 4.432 4.633 -0.201 RESID 3 (L): CA 53.139 53.139 52.568 0.571 RESID 3 (L): CB 42.658 42.658 43.732 -1.074 RESID 3 (L): H 7.973 7.973 7.770 0.203 RESID 4 (I): HA 3.493 3.493 3.808 -0.315 RESID 4 (I): CA 63.129 63.129 62.681 0.448 RESID 4 (I): CB 38.436 38.436 37.260 1.176 RESID 4 (I): H 8.340 8.340 8.503 -0.163 RESID 5 (G): CA 44.749 44.749 44.895 -0.146 RESID 5 (G): H 9.146 9.146 9.100 0.046 RESID 6 (Q): HA 4.492 4.492 4.434 0.058 RESID 6 (Q): CA 54.800 54.800 54.555 0.245 RESID 6 (Q): CB 29.633 29.633 30.171 -0.537 RESID 6 (Q): H 8.233 8.233 7.575 0.657 RESID 7 (R): HA 4.783 4.783 5.016 -0.233 RESID 7 (R): CA 54.161 54.161 56.404 -2.243 RESID 7 (R): H 8.123 8.123 8.491 -0.368 RESID 8 (C): HA 4.887 4.887 4.943 -0.056 RESID 8 (C): CA 52.945 52.945 56.031 -3.086 RESID 8 (C): CB 48.577 48.577 31.415 17.162 RESID 8 (C): H 8.013 8.013 8.938 -0.925 RESID 9 (D): HA 4.381 4.381 4.870 -0.489 RESID 9 (D): CA 54.266 54.266 53.306 0.960 RESID 9 (D): CB 43.113 43.113 44.264 -1.151 RESID 9 (D): H 8.432 8.432 8.559 -0.127 RESID 10 (N): HA 4.513 4.513 4.402 0.111 RESID 10 (N): CA 55.038 55.038 56.242 -1.204 RESID 10 (N): CB 38.176 38.176 38.815 -0.639 RESID 10 (N): H 9.082 9.082 8.664 0.418 RESID 11 (D): HA 4.664 4.664 4.715 -0.051 RESID 11 (D): CA 55.521 55.521 56.073 -0.552 RESID 11 (D): CB 39.457 39.457 41.488 -2.031 RESID 11 (D): H 8.418 8.418 8.036 0.382 RESID 12 (R): HA 4.321 4.321 4.413 -0.092 RESID 12 (R): CA 55.928 55.928 56.629 -0.701 RESID 12 (R): H 8.191 8.191 9.069 -0.878 RESID 13 (G): CA 44.220 44.220 44.010 0.210 RESID 13 (G): H 7.410 7.410 7.742 -0.332 RESID 14 (P): HA 4.497 4.497 4.625 -0.128 RESID 14 (P): CB 34.666 34.666 32.997 1.669 RESID 15 (R): HA 4.413 4.413 4.618 -0.205 RESID 15 (R): CA 54.444 54.444 55.130 -0.686 RESID 15 (R): H 8.632 8.632 8.465 0.167 RESID 16 (C): HA 4.570 4.570 4.899 -0.329 RESID 16 (C): CA 55.690 55.690 59.744 -4.054 RESID 16 (C): CB 39.457 39.457 26.216 13.241 RESID 16 (C): H 8.968 8.968 8.771 0.197 RESID 17 (C): HA 4.564 4.564 4.459 0.105 RESID 17 (C): CA 53.495 53.495 59.391 -5.896 RESID 17 (C): CB 39.486 39.486 28.317 11.169 RESID 17 (C): H 10.147 10.147 8.904 1.243 RESID 18 (S): HA 4.219 4.219 4.158 0.061 RESID 18 (S): CA 60.065 60.065 59.599 0.466 RESID 18 (S): CB 62.259 62.259 61.713 0.546 RESID 18 (S): H 8.943 8.943 8.750 0.193 RESID 19 (G): CA 45.411 45.411 45.117 0.294 RESID 19 (G): H 8.946 8.946 8.080 0.866 RESID 20 (Q): HA 4.280 4.280 4.604 -0.324 RESID 20 (Q): CA 52.605 52.605 54.640 -2.035 RESID 20 (Q): H 7.902 7.902 8.222 -0.320 RESID 21 (G): CA 44.825 44.825 44.857 -0.032 RESID 21 (G): H 7.685 7.685 7.915 -0.230 RESID 22 (N): HA 4.937 4.937 4.957 -0.020 RESID 22 (N): CA 50.833 50.833 50.893 -0.060 RESID 22 (N): CB 41.252 41.252 41.352 -0.100 RESID 22 (N): H 8.318 8.318 8.476 -0.158 RESID 23 (C): HA 4.671 4.671 4.642 0.029 RESID 23 (C): CA 51.888 51.888 59.563 -7.675 RESID 23 (C): CB 38.365 38.365 25.546 12.819 RESID 23 (C): H 8.956 8.956 8.915 0.041 RESID 24 (V): HA 4.497 4.497 4.591 -0.094 RESID 24 (V): CB 34.899 34.899 34.231 0.668 RESID 24 (V): H 8.895 8.895 9.155 -0.260 RESID 25 (P): HA 4.499 4.499 4.880 -0.381 RESID 26 (L): HA 4.780 4.780 4.820 -0.040 RESID 26 (L): CA 55.861 55.861 51.807 4.054 RESID 26 (L): CB 42.984 42.984 45.508 -2.524 RESID 26 (L): H 8.145 8.145 8.799 -0.654 RESID 27 (P): HA 4.013 4.013 4.379 -0.366 RESID 27 (P): CA 64.112 64.112 63.684 0.428 RESID 27 (P): CB 31.664 31.664 29.849 1.815 RESID 28 (F): HA 4.187 4.187 4.580 -0.393 RESID 28 (F): CA 60.859 60.859 58.915 1.944 RESID 28 (F): CB 37.698 37.698 39.924 -2.226 RESID 28 (F): H 8.364 8.364 8.578 -0.214 RESID 29 (L): HA 4.360 4.360 5.061 -0.701 RESID 29 (L): CA 55.572 55.572 54.838 0.734 RESID 29 (L): CB 44.027 44.027 43.497 0.530 RESID 29 (L): H 8.239 8.239 8.252 -0.013 RESID 30 (G): CA 44.654 44.654 44.692 -0.038 RESID 30 (G): H 7.976 7.976 8.133 -0.157 RESID 31 (G): CA 46.129 46.129 44.563 1.565 RESID 31 (G): H 8.061 8.061 7.654 0.407 RESID 32 (V): HA 4.835 4.835 5.430 -0.595 RESID 32 (V): CA 60.065 60.065 58.230 1.835 RESID 32 (V): CB 36.485 36.485 35.456 1.029 RESID 32 (V): H 8.601 8.601 8.905 -0.304 RESID 33 (C): HA 4.942 4.942 4.973 -0.031 RESID 33 (C): CA 56.391 56.391 59.278 -2.887 RESID 33 (C): CB 39.298 39.298 24.852 14.447 RESID 33 (C): H 7.979 7.979 8.409 -0.430 RESID 34 (A): HA 4.754 4.754 4.930 -0.176 RESID 34 (A): CA 51.829 51.829 51.121 0.708 RESID 34 (A): CB 22.603 22.603 22.235 0.368 RESID 34 (A): H 9.715 9.715 8.945 0.770 N HA C CA CB H RESID 3 (L): ----- -0.201 ----- 0.571 -1.074 0.203 RESID 4 (I): ----- -0.315 ----- 0.448 1.176 -0.163 RESID 5 (G): ----- ----- ----- -0.146 ----- 0.046 RESID 6 (Q): ----- 0.058 ----- 0.245 -0.537 0.657 RESID 7 (R): ----- -0.233 ----- -2.243 ----- -0.368 RESID 8 (C): ----- -0.056 ----- -3.086 17.162 -0.925 RESID 9 (D): ----- -0.489 ----- 0.960 -1.151 -0.127 RESID 10 (N): ----- 0.111 ----- -1.204 -0.639 0.418 RESID 11 (D): ----- -0.051 ----- -0.552 -2.031 0.382 RESID 12 (R): ----- -0.092 ----- -0.701 ----- -0.878 RESID 13 (G): ----- ----- ----- 0.210 ----- -0.332 RESID 14 (P): ----- -0.128 ----- ----- 1.669 ----- RESID 15 (R): ----- -0.205 ----- -0.686 ----- 0.167 RESID 16 (C): ----- -0.329 ----- -4.054 13.241 0.197 RESID 17 (C): ----- 0.105 ----- -5.896 11.169 1.243 RESID 18 (S): ----- 0.061 ----- 0.466 0.546 0.193 RESID 19 (G): ----- ----- ----- 0.294 ----- 0.866 RESID 20 (Q): ----- -0.324 ----- -2.035 ----- -0.320 RESID 21 (G): ----- ----- ----- -0.032 ----- -0.230 RESID 22 (N): ----- -0.020 ----- -0.060 -0.100 -0.158 RESID 23 (C): ----- 0.029 ----- -7.675 12.819 0.041 RESID 24 (V): ----- -0.094 ----- ----- 0.668 -0.260 RESID 25 (P): ----- -0.381 ----- ----- ----- ----- RESID 26 (L): ----- -0.040 ----- 4.054 -2.524 -0.654 RESID 27 (P): ----- -0.366 ----- 0.428 1.815 ----- RESID 28 (F): ----- -0.393 ----- 1.944 -2.226 -0.214 RESID 29 (L): ----- -0.701 ----- 0.734 0.530 -0.013 RESID 30 (G): ----- ----- ----- -0.038 ----- -0.157 RESID 31 (G): ----- ----- ----- 1.565 ----- 0.407 RESID 32 (V): ----- -0.595 ----- 1.835 1.029 -0.304 RESID 33 (C): ----- -0.031 ----- -2.887 14.447 -0.430 RESID 34 (A): ----- -0.176 ----- 0.708 0.368 0.770 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 39 Average Difference: 0.115 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.374 ppm Count: 30 Average Difference: 0.550 +/- 2.349 ppm DATA CS_STAT_INFO CB RMS: 6.728 ppm Count: 22 Average Difference: -3.013 +/- 6.157 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 30 Average Difference: -0.009 +/- 0.489 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.914 -0.104 RESID 2 (V): CA 60.038 60.038 59.843 0.195 RESID 2 (V): CB 34.424 34.424 34.164 0.260 RESID 2 (V): H 8.976 8.976 8.954 0.022 RESID 3 (L): HA 4.432 4.432 4.616 -0.184 RESID 3 (L): CA 53.139 53.139 52.584 0.555 RESID 3 (L): CB 42.658 42.658 43.549 -0.891 RESID 3 (L): H 7.973 7.973 9.121 -1.148 RESID 4 (I): HA 3.493 3.493 3.878 -0.385 RESID 4 (I): CA 63.129 63.129 62.625 0.504 RESID 4 (I): CB 38.436 38.436 37.056 1.380 RESID 4 (I): H 8.340 8.340 8.347 -0.007 RESID 5 (G): CA 44.749 44.749 44.833 -0.084 RESID 5 (G): H 9.146 9.146 9.044 0.102 RESID 6 (Q): HA 4.492 4.492 4.459 0.033 RESID 6 (Q): CA 54.800 54.800 54.614 0.186 RESID 6 (Q): CB 29.633 29.633 30.253 -0.620 RESID 6 (Q): H 8.233 8.233 7.659 0.574 RESID 7 (R): HA 4.783 4.783 5.009 -0.226 RESID 7 (R): CA 54.161 54.161 56.013 -1.852 RESID 7 (R): H 8.123 8.123 8.496 -0.373 RESID 8 (C): HA 4.887 4.887 5.224 -0.337 RESID 8 (C): CA 52.945 52.945 55.946 -3.001 RESID 8 (C): CB 48.577 48.577 30.678 17.899 RESID 8 (C): H 8.013 8.013 8.894 -0.881 RESID 9 (D): HA 4.381 4.381 4.954 -0.573 RESID 9 (D): CA 54.266 54.266 53.216 1.050 RESID 9 (D): CB 43.113 43.113 44.471 -1.358 RESID 9 (D): H 8.432 8.432 8.732 -0.300 RESID 10 (N): HA 4.513 4.513 4.566 -0.053 RESID 10 (N): CA 55.038 55.038 55.193 -0.155 RESID 10 (N): CB 38.176 38.176 38.680 -0.504 RESID 10 (N): H 9.082 9.082 8.696 0.386 RESID 11 (D): HA 4.664 4.664 4.534 0.130 RESID 11 (D): CA 55.521 55.521 56.466 -0.945 RESID 11 (D): CB 39.457 39.457 41.148 -1.691 RESID 11 (D): H 8.418 8.418 7.755 0.663 RESID 12 (R): HA 4.321 4.321 4.583 -0.262 RESID 12 (R): CA 55.928 55.928 55.098 0.830 RESID 12 (R): H 8.191 8.191 9.142 -0.951 RESID 13 (G): CA 44.220 44.220 44.384 -0.164 RESID 13 (G): H 7.410 7.410 7.451 -0.041 RESID 14 (P): HA 4.497 4.497 4.679 -0.182 RESID 14 (P): CB 34.666 34.666 33.495 1.171 RESID 15 (R): HA 4.413 4.413 4.629 -0.216 RESID 15 (R): CA 54.444 54.444 55.026 -0.582 RESID 15 (R): H 8.632 8.632 8.397 0.235 RESID 16 (C): HA 4.570 4.570 4.925 -0.355 RESID 16 (C): CA 55.690 55.690 59.733 -4.043 RESID 16 (C): CB 39.457 39.457 26.353 13.104 RESID 16 (C): H 8.968 8.968 8.640 0.328 RESID 17 (C): HA 4.564 4.564 4.481 0.083 RESID 17 (C): CA 53.495 53.495 59.000 -5.505 RESID 17 (C): CB 39.486 39.486 28.154 11.332 RESID 17 (C): H 10.147 10.147 9.009 1.138 RESID 18 (S): HA 4.219 4.219 4.087 0.132 RESID 18 (S): CA 60.065 60.065 60.325 -0.260 RESID 18 (S): CB 62.259 62.259 62.449 -0.190 RESID 18 (S): H 8.943 8.943 8.753 0.190 RESID 19 (G): CA 45.411 45.411 44.909 0.502 RESID 19 (G): H 8.946 8.946 8.454 0.492 RESID 20 (Q): HA 4.280 4.280 4.363 -0.083 RESID 20 (Q): CA 52.605 52.605 55.027 -2.422 RESID 20 (Q): H 7.902 7.902 8.498 -0.596 RESID 21 (G): CA 44.825 44.825 44.486 0.339 RESID 21 (G): H 7.685 7.685 7.924 -0.239 RESID 22 (N): HA 4.937 4.937 5.044 -0.107 RESID 22 (N): CA 50.833 50.833 52.346 -1.513 RESID 22 (N): CB 41.252 41.252 42.395 -1.143 RESID 22 (N): H 8.318 8.318 8.783 -0.465 RESID 23 (C): HA 4.671 4.671 4.661 0.010 RESID 23 (C): CA 51.888 51.888 59.460 -7.572 RESID 23 (C): CB 38.365 38.365 25.279 13.086 RESID 23 (C): H 8.956 8.956 8.820 0.136 RESID 24 (V): HA 4.497 4.497 4.321 0.176 RESID 24 (V): CB 34.899 34.899 32.782 2.118 RESID 24 (V): H 8.895 8.895 9.135 -0.240 RESID 25 (P): HA 4.499 4.499 4.944 -0.445 RESID 26 (L): HA 4.780 4.780 4.764 0.016 RESID 26 (L): CA 55.861 55.861 50.952 4.909 RESID 26 (L): CB 42.984 42.984 42.510 0.474 RESID 26 (L): H 8.145 8.145 7.589 0.556 RESID 27 (P): HA 4.013 4.013 4.130 -0.117 RESID 27 (P): CA 64.112 64.112 65.894 -1.782 RESID 27 (P): CB 31.664 31.664 31.886 -0.222 RESID 28 (F): HA 4.187 4.187 4.662 -0.475 RESID 28 (F): CA 60.859 60.859 58.570 2.289 RESID 28 (F): CB 37.698 37.698 37.992 -0.294 RESID 28 (F): H 8.364 8.364 7.260 1.104 RESID 29 (L): HA 4.360 4.360 4.335 0.025 RESID 29 (L): CA 55.572 55.572 55.026 0.546 RESID 29 (L): CB 44.027 44.027 41.609 2.418 RESID 29 (L): H 8.239 8.239 7.300 0.939 RESID 30 (G): CA 44.654 44.654 45.440 -0.786 RESID 30 (G): H 7.976 7.976 8.188 -0.212 RESID 31 (G): CA 46.129 46.129 45.252 0.877 RESID 31 (G): H 8.061 8.061 7.689 0.372 RESID 32 (V): HA 4.835 4.835 5.259 -0.424 RESID 32 (V): CA 60.065 60.065 58.630 1.435 RESID 32 (V): CB 36.485 36.485 34.920 1.565 RESID 32 (V): H 8.601 8.601 8.854 -0.253 RESID 33 (C): HA 4.942 4.942 4.828 0.114 RESID 33 (C): CA 56.391 56.391 59.444 -3.053 RESID 33 (C): CB 39.298 39.298 24.321 14.977 RESID 33 (C): H 7.979 7.979 8.492 -0.513 RESID 34 (A): HA 4.754 4.754 4.646 0.108 RESID 34 (A): CA 51.829 51.829 51.242 0.587 RESID 34 (A): CB 22.603 22.603 22.086 0.517 RESID 34 (A): H 9.715 9.715 9.044 0.671 N HA C CA CB H RESID 3 (L): ----- -0.184 ----- 0.555 -0.891 -1.148 RESID 4 (I): ----- -0.385 ----- 0.504 1.380 -0.007 RESID 5 (G): ----- ----- ----- -0.084 ----- 0.102 RESID 6 (Q): ----- 0.033 ----- 0.186 -0.620 0.574 RESID 7 (R): ----- -0.226 ----- -1.852 ----- -0.373 RESID 8 (C): ----- -0.337 ----- -3.001 17.899 -0.881 RESID 9 (D): ----- -0.573 ----- 1.050 -1.358 -0.300 RESID 10 (N): ----- -0.053 ----- -0.155 -0.504 0.386 RESID 11 (D): ----- 0.130 ----- -0.945 -1.691 0.663 RESID 12 (R): ----- -0.262 ----- 0.830 ----- -0.951 RESID 13 (G): ----- ----- ----- -0.164 ----- -0.041 RESID 14 (P): ----- -0.182 ----- ----- 1.171 ----- RESID 15 (R): ----- -0.216 ----- -0.582 ----- 0.235 RESID 16 (C): ----- -0.355 ----- -4.043 13.104 0.328 RESID 17 (C): ----- 0.083 ----- -5.505 11.332 1.138 RESID 18 (S): ----- 0.132 ----- -0.260 -0.190 0.190 RESID 19 (G): ----- ----- ----- 0.502 ----- 0.492 RESID 20 (Q): ----- -0.083 ----- -2.422 ----- -0.596 RESID 21 (G): ----- ----- ----- 0.339 ----- -0.239 RESID 22 (N): ----- -0.107 ----- -1.513 -1.143 -0.465 RESID 23 (C): ----- 0.010 ----- -7.572 13.086 0.136 RESID 24 (V): ----- 0.176 ----- ----- 2.118 -0.240 RESID 25 (P): ----- -0.445 ----- ----- ----- ----- RESID 26 (L): ----- 0.016 ----- 4.909 0.474 0.556 RESID 27 (P): ----- -0.117 ----- -1.782 -0.222 ----- RESID 28 (F): ----- -0.475 ----- 2.289 -0.294 1.104 RESID 29 (L): ----- 0.025 ----- 0.546 2.418 0.939 RESID 30 (G): ----- ----- ----- -0.786 ----- -0.212 RESID 31 (G): ----- ----- ----- 0.877 ----- 0.372 RESID 32 (V): ----- -0.424 ----- 1.435 1.565 -0.253 RESID 33 (C): ----- 0.114 ----- -3.053 14.977 -0.513 RESID 34 (A): ----- 0.108 ----- 0.587 0.517 0.671 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 39 Average Difference: 0.071 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.413 ppm Count: 30 Average Difference: 0.631 +/- 2.369 ppm DATA CS_STAT_INFO CB RMS: 6.877 ppm Count: 22 Average Difference: -3.336 +/- 6.155 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 30 Average Difference: -0.056 +/- 0.584 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.906 -0.096 RESID 2 (V): CA 60.038 60.038 59.740 0.298 RESID 2 (V): CB 34.424 34.424 34.393 0.031 RESID 2 (V): H 8.976 8.976 8.916 0.060 RESID 3 (L): HA 4.432 4.432 4.980 -0.548 RESID 3 (L): CA 53.139 53.139 52.524 0.615 RESID 3 (L): CB 42.658 42.658 43.332 -0.674 RESID 3 (L): H 7.973 7.973 9.136 -1.163 RESID 4 (I): HA 3.493 3.493 3.734 -0.241 RESID 4 (I): CA 63.129 63.129 62.598 0.531 RESID 4 (I): CB 38.436 38.436 37.189 1.247 RESID 4 (I): H 8.340 8.340 8.290 0.050 RESID 5 (G): CA 44.749 44.749 44.839 -0.090 RESID 5 (G): H 9.146 9.146 9.133 0.013 RESID 6 (Q): HA 4.492 4.492 4.544 -0.052 RESID 6 (Q): CA 54.800 54.800 54.284 0.516 RESID 6 (Q): CB 29.633 29.633 30.345 -0.712 RESID 6 (Q): H 8.233 8.233 7.645 0.588 RESID 7 (R): HA 4.783 4.783 4.974 -0.191 RESID 7 (R): CA 54.161 54.161 55.642 -1.481 RESID 7 (R): H 8.123 8.123 8.463 -0.340 RESID 8 (C): HA 4.887 4.887 5.092 -0.205 RESID 8 (C): CA 52.945 52.945 56.113 -3.168 RESID 8 (C): CB 48.577 48.577 31.664 16.913 RESID 8 (C): H 8.013 8.013 8.990 -0.977 RESID 9 (D): HA 4.381 4.381 4.983 -0.602 RESID 9 (D): CA 54.266 54.266 53.160 1.106 RESID 9 (D): CB 43.113 43.113 44.446 -1.333 RESID 9 (D): H 8.432 8.432 8.473 -0.041 RESID 10 (N): HA 4.513 4.513 4.571 -0.058 RESID 10 (N): CA 55.038 55.038 55.197 -0.159 RESID 10 (N): CB 38.176 38.176 38.681 -0.505 RESID 10 (N): H 9.082 9.082 8.808 0.274 RESID 11 (D): HA 4.664 4.664 4.679 -0.015 RESID 11 (D): CA 55.521 55.521 56.397 -0.876 RESID 11 (D): CB 39.457 39.457 41.796 -2.339 RESID 11 (D): H 8.418 8.418 7.954 0.464 RESID 12 (R): HA 4.321 4.321 4.494 -0.173 RESID 12 (R): CA 55.928 55.928 56.033 -0.105 RESID 12 (R): H 8.191 8.191 8.977 -0.786 RESID 13 (G): CA 44.220 44.220 44.174 0.046 RESID 13 (G): H 7.410 7.410 7.652 -0.242 RESID 14 (P): HA 4.497 4.497 4.683 -0.186 RESID 14 (P): CB 34.666 34.666 33.184 1.482 RESID 15 (R): HA 4.413 4.413 4.734 -0.321 RESID 15 (R): CA 54.444 54.444 54.605 -0.161 RESID 15 (R): H 8.632 8.632 8.355 0.277 RESID 16 (C): HA 4.570 4.570 4.779 -0.209 RESID 16 (C): CA 55.690 55.690 60.024 -4.334 RESID 16 (C): CB 39.457 39.457 26.053 13.404 RESID 16 (C): H 8.968 8.968 8.608 0.360 RESID 17 (C): HA 4.564 4.564 4.455 0.109 RESID 17 (C): CA 53.495 53.495 58.946 -5.451 RESID 17 (C): CB 39.486 39.486 28.730 10.756 RESID 17 (C): H 10.147 10.147 8.847 1.300 RESID 18 (S): HA 4.219 4.219 4.212 0.007 RESID 18 (S): CA 60.065 60.065 60.125 -0.060 RESID 18 (S): CB 62.259 62.259 62.678 -0.419 RESID 18 (S): H 8.943 8.943 8.717 0.226 RESID 19 (G): CA 45.411 45.411 44.946 0.465 RESID 19 (G): H 8.946 8.946 8.703 0.243 RESID 20 (Q): HA 4.280 4.280 4.538 -0.258 RESID 20 (Q): CA 52.605 52.605 54.309 -1.704 RESID 20 (Q): H 7.902 7.902 7.865 0.037 RESID 21 (G): CA 44.825 44.825 45.055 -0.230 RESID 21 (G): H 7.685 7.685 8.312 -0.627 RESID 22 (N): HA 4.937 4.937 5.032 -0.095 RESID 22 (N): CA 50.833 50.833 51.891 -1.058 RESID 22 (N): CB 41.252 41.252 42.333 -1.081 RESID 22 (N): H 8.318 8.318 8.442 -0.124 RESID 23 (C): HA 4.671 4.671 4.530 0.141 RESID 23 (C): CA 51.888 51.888 59.715 -7.827 RESID 23 (C): CB 38.365 38.365 25.811 12.554 RESID 23 (C): H 8.956 8.956 8.673 0.283 RESID 24 (V): HA 4.497 4.497 4.402 0.096 RESID 24 (V): CB 34.899 34.899 32.794 2.105 RESID 24 (V): H 8.895 8.895 8.978 -0.083 RESID 25 (P): HA 4.499 4.499 4.796 -0.297 RESID 26 (L): HA 4.780 4.780 4.846 -0.066 RESID 26 (L): CA 55.861 55.861 51.665 4.196 RESID 26 (L): CB 42.984 42.984 45.020 -2.036 RESID 26 (L): H 8.145 8.145 8.826 -0.681 RESID 27 (P): HA 4.013 4.013 4.389 -0.376 RESID 27 (P): CA 64.112 64.112 63.944 0.168 RESID 27 (P): CB 31.664 31.664 29.691 1.973 RESID 28 (F): HA 4.187 4.187 4.631 -0.444 RESID 28 (F): CA 60.859 60.859 58.941 1.918 RESID 28 (F): CB 37.698 37.698 40.066 -2.368 RESID 28 (F): H 8.364 8.364 8.629 -0.265 RESID 29 (L): HA 4.360 4.360 4.959 -0.599 RESID 29 (L): CA 55.572 55.572 54.873 0.699 RESID 29 (L): CB 44.027 44.027 43.589 0.438 RESID 29 (L): H 8.239 8.239 8.289 -0.050 RESID 30 (G): CA 44.654 44.654 44.698 -0.044 RESID 30 (G): H 7.976 7.976 7.768 0.208 RESID 31 (G): CA 46.129 46.129 44.349 1.780 RESID 31 (G): H 8.061 8.061 7.756 0.305 RESID 32 (V): HA 4.835 4.835 5.328 -0.493 RESID 32 (V): CA 60.065 60.065 58.207 1.858 RESID 32 (V): CB 36.485 36.485 34.548 1.937 RESID 32 (V): H 8.601 8.601 8.942 -0.341 RESID 33 (C): HA 4.942 4.942 4.838 0.104 RESID 33 (C): CA 56.391 56.391 59.567 -3.176 RESID 33 (C): CB 39.298 39.298 24.988 14.310 RESID 33 (C): H 7.979 7.979 8.365 -0.386 RESID 34 (A): HA 4.754 4.754 4.619 0.135 RESID 34 (A): CA 51.829 51.829 51.692 0.137 RESID 34 (A): CB 22.603 22.603 21.907 0.696 RESID 34 (A): H 9.715 9.715 8.924 0.791 N HA C CA CB H RESID 3 (L): ----- -0.548 ----- 0.615 -0.674 -1.163 RESID 4 (I): ----- -0.241 ----- 0.531 1.247 0.050 RESID 5 (G): ----- ----- ----- -0.090 ----- 0.013 RESID 6 (Q): ----- -0.052 ----- 0.516 -0.712 0.588 RESID 7 (R): ----- -0.191 ----- -1.481 ----- -0.340 RESID 8 (C): ----- -0.205 ----- -3.168 16.913 -0.977 RESID 9 (D): ----- -0.602 ----- 1.106 -1.333 -0.041 RESID 10 (N): ----- -0.058 ----- -0.159 -0.505 0.274 RESID 11 (D): ----- -0.015 ----- -0.876 -2.339 0.464 RESID 12 (R): ----- -0.173 ----- -0.105 ----- -0.786 RESID 13 (G): ----- ----- ----- 0.046 ----- -0.242 RESID 14 (P): ----- -0.186 ----- ----- 1.482 ----- RESID 15 (R): ----- -0.321 ----- -0.161 ----- 0.277 RESID 16 (C): ----- -0.209 ----- -4.334 13.404 0.360 RESID 17 (C): ----- 0.109 ----- -5.451 10.756 1.300 RESID 18 (S): ----- 0.007 ----- -0.060 -0.419 0.226 RESID 19 (G): ----- ----- ----- 0.465 ----- 0.243 RESID 20 (Q): ----- -0.258 ----- -1.704 ----- 0.037 RESID 21 (G): ----- ----- ----- -0.230 ----- -0.627 RESID 22 (N): ----- -0.095 ----- -1.058 -1.081 -0.124 RESID 23 (C): ----- 0.141 ----- -7.827 12.554 0.283 RESID 24 (V): ----- 0.096 ----- ----- 2.105 -0.083 RESID 25 (P): ----- -0.297 ----- ----- ----- ----- RESID 26 (L): ----- -0.066 ----- 4.196 -2.036 -0.681 RESID 27 (P): ----- -0.376 ----- 0.168 1.973 ----- RESID 28 (F): ----- -0.444 ----- 1.918 -2.368 -0.265 RESID 29 (L): ----- -0.599 ----- 0.699 0.438 -0.050 RESID 30 (G): ----- ----- ----- -0.044 ----- 0.208 RESID 31 (G): ----- ----- ----- 1.780 ----- 0.305 RESID 32 (V): ----- -0.493 ----- 1.858 1.937 -0.341 RESID 33 (C): ----- 0.104 ----- -3.176 14.310 -0.386 RESID 34 (A): ----- 0.135 ----- 0.137 0.696 0.791 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 39 Average Difference: 0.125 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.366 ppm Count: 30 Average Difference: 0.520 +/- 2.347 ppm DATA CS_STAT_INFO CB RMS: 6.674 ppm Count: 22 Average Difference: -3.017 +/- 6.093 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 30 Average Difference: 0.021 +/- 0.519 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.747 0.063 RESID 2 (V): CA 60.038 60.038 60.164 -0.126 RESID 2 (V): CB 34.424 34.424 33.894 0.530 RESID 2 (V): H 8.976 8.976 8.893 0.083 RESID 3 (L): HA 4.432 4.432 5.052 -0.620 RESID 3 (L): CA 53.139 53.139 52.397 0.742 RESID 3 (L): CB 42.658 42.658 43.582 -0.924 RESID 3 (L): H 7.973 7.973 9.181 -1.208 RESID 4 (I): HA 3.493 3.493 3.685 -0.192 RESID 4 (I): CA 63.129 63.129 62.661 0.468 RESID 4 (I): CB 38.436 38.436 37.334 1.102 RESID 4 (I): H 8.340 8.340 8.426 -0.086 RESID 5 (G): CA 44.749 44.749 44.883 -0.134 RESID 5 (G): H 9.146 9.146 9.183 -0.037 RESID 6 (Q): HA 4.492 4.492 4.449 0.043 RESID 6 (Q): CA 54.800 54.800 54.906 -0.106 RESID 6 (Q): CB 29.633 29.633 29.864 -0.231 RESID 6 (Q): H 8.233 8.233 7.592 0.641 RESID 7 (R): HA 4.783 4.783 4.742 0.041 RESID 7 (R): CA 54.161 54.161 55.792 -1.631 RESID 7 (R): H 8.123 8.123 8.446 -0.323 RESID 8 (C): HA 4.887 4.887 5.150 -0.263 RESID 8 (C): CA 52.945 52.945 56.075 -3.130 RESID 8 (C): CB 48.577 48.577 31.786 16.791 RESID 8 (C): H 8.013 8.013 9.034 -1.021 RESID 9 (D): HA 4.381 4.381 4.825 -0.444 RESID 9 (D): CA 54.266 54.266 53.571 0.695 RESID 9 (D): CB 43.113 43.113 44.508 -1.395 RESID 9 (D): H 8.432 8.432 8.644 -0.212 RESID 10 (N): HA 4.513 4.513 4.525 -0.012 RESID 10 (N): CA 55.038 55.038 55.032 0.006 RESID 10 (N): CB 38.176 38.176 38.782 -0.606 RESID 10 (N): H 9.082 9.082 8.856 0.226 RESID 11 (D): HA 4.664 4.664 4.595 0.069 RESID 11 (D): CA 55.521 55.521 56.096 -0.576 RESID 11 (D): CB 39.457 39.457 41.908 -2.451 RESID 11 (D): H 8.418 8.418 7.940 0.478 RESID 12 (R): HA 4.321 4.321 4.564 -0.243 RESID 12 (R): CA 55.928 55.928 55.468 0.460 RESID 12 (R): H 8.191 8.191 8.904 -0.713 RESID 13 (G): CA 44.220 44.220 44.165 0.055 RESID 13 (G): H 7.410 7.410 7.523 -0.113 RESID 14 (P): HA 4.497 4.497 4.680 -0.183 RESID 14 (P): CB 34.666 34.666 33.283 1.383 RESID 15 (R): HA 4.413 4.413 4.614 -0.202 RESID 15 (R): CA 54.444 54.444 55.119 -0.675 RESID 15 (R): H 8.632 8.632 8.464 0.168 RESID 16 (C): HA 4.570 4.570 4.951 -0.381 RESID 16 (C): CA 55.690 55.690 59.727 -4.037 RESID 16 (C): CB 39.457 39.457 26.169 13.288 RESID 16 (C): H 8.968 8.968 8.728 0.240 RESID 17 (C): HA 4.564 4.564 4.529 0.035 RESID 17 (C): CA 53.495 53.495 59.663 -6.168 RESID 17 (C): CB 39.486 39.486 28.341 11.145 RESID 17 (C): H 10.147 10.147 8.810 1.337 RESID 18 (S): HA 4.219 4.219 4.204 0.015 RESID 18 (S): CA 60.065 60.065 60.733 -0.668 RESID 18 (S): CB 62.259 62.259 63.205 -0.945 RESID 18 (S): H 8.943 8.943 8.817 0.126 RESID 19 (G): CA 45.411 45.411 44.887 0.524 RESID 19 (G): H 8.946 8.946 7.992 0.954 RESID 20 (Q): HA 4.280 4.280 4.599 -0.319 RESID 20 (Q): CA 52.605 52.605 53.957 -1.352 RESID 20 (Q): H 7.902 7.902 8.070 -0.168 RESID 21 (G): CA 44.825 44.825 44.906 -0.081 RESID 21 (G): H 7.685 7.685 8.031 -0.346 RESID 22 (N): HA 4.937 4.937 5.030 -0.093 RESID 22 (N): CA 50.833 50.833 52.314 -1.481 RESID 22 (N): CB 41.252 41.252 43.059 -1.807 RESID 22 (N): H 8.318 8.318 8.648 -0.330 RESID 23 (C): HA 4.671 4.671 4.599 0.072 RESID 23 (C): CA 51.888 51.888 59.623 -7.735 RESID 23 (C): CB 38.365 38.365 26.141 12.224 RESID 23 (C): H 8.956 8.956 8.762 0.194 RESID 24 (V): HA 4.497 4.497 4.490 0.007 RESID 24 (V): CB 34.899 34.899 33.402 1.497 RESID 24 (V): H 8.895 8.895 9.193 -0.298 RESID 25 (P): HA 4.499 4.499 4.631 -0.132 RESID 26 (L): HA 4.780 4.780 4.956 -0.176 RESID 26 (L): CA 55.861 55.861 51.454 4.407 RESID 26 (L): CB 42.984 42.984 42.222 0.762 RESID 26 (L): H 8.145 8.145 8.736 -0.591 RESID 27 (P): HA 4.013 4.013 4.549 -0.536 RESID 27 (P): CA 64.112 64.112 63.442 0.670 RESID 27 (P): CB 31.664 31.664 29.962 1.702 RESID 28 (F): HA 4.187 4.187 4.604 -0.417 RESID 28 (F): CA 60.859 60.859 58.790 2.069 RESID 28 (F): CB 37.698 37.698 39.440 -1.742 RESID 28 (F): H 8.364 8.364 8.127 0.237 RESID 29 (L): HA 4.360 4.360 4.957 -0.597 RESID 29 (L): CA 55.572 55.572 54.470 1.102 RESID 29 (L): CB 44.027 44.027 42.505 1.522 RESID 29 (L): H 8.239 8.239 8.127 0.112 RESID 30 (G): CA 44.654 44.654 44.558 0.096 RESID 30 (G): H 7.976 7.976 7.463 0.513 RESID 31 (G): CA 46.129 46.129 43.318 2.811 RESID 31 (G): H 8.061 8.061 8.171 -0.110 RESID 32 (V): HA 4.835 4.835 5.206 -0.371 RESID 32 (V): CA 60.065 60.065 58.590 1.475 RESID 32 (V): CB 36.485 36.485 35.050 1.435 RESID 32 (V): H 8.601 8.601 8.765 -0.164 RESID 33 (C): HA 4.942 4.942 4.957 -0.015 RESID 33 (C): CA 56.391 56.391 59.464 -3.073 RESID 33 (C): CB 39.298 39.298 25.316 13.982 RESID 33 (C): H 7.979 7.979 8.532 -0.553 RESID 34 (A): HA 4.754 4.754 4.743 0.011 RESID 34 (A): CA 51.829 51.829 51.471 0.358 RESID 34 (A): CB 22.603 22.603 21.637 0.966 RESID 34 (A): H 9.715 9.715 8.880 0.835 N HA C CA CB H RESID 3 (L): ----- -0.620 ----- 0.742 -0.924 -1.208 RESID 4 (I): ----- -0.192 ----- 0.468 1.102 -0.086 RESID 5 (G): ----- ----- ----- -0.134 ----- -0.037 RESID 6 (Q): ----- 0.043 ----- -0.106 -0.231 0.641 RESID 7 (R): ----- 0.041 ----- -1.631 ----- -0.323 RESID 8 (C): ----- -0.263 ----- -3.130 16.791 -1.021 RESID 9 (D): ----- -0.444 ----- 0.695 -1.395 -0.212 RESID 10 (N): ----- -0.012 ----- 0.006 -0.606 0.226 RESID 11 (D): ----- 0.069 ----- -0.576 -2.451 0.478 RESID 12 (R): ----- -0.243 ----- 0.460 ----- -0.713 RESID 13 (G): ----- ----- ----- 0.055 ----- -0.113 RESID 14 (P): ----- -0.183 ----- ----- 1.383 ----- RESID 15 (R): ----- -0.202 ----- -0.675 ----- 0.168 RESID 16 (C): ----- -0.381 ----- -4.037 13.288 0.240 RESID 17 (C): ----- 0.035 ----- -6.168 11.145 1.337 RESID 18 (S): ----- 0.015 ----- -0.668 -0.945 0.126 RESID 19 (G): ----- ----- ----- 0.524 ----- 0.954 RESID 20 (Q): ----- -0.319 ----- -1.352 ----- -0.168 RESID 21 (G): ----- ----- ----- -0.081 ----- -0.346 RESID 22 (N): ----- -0.093 ----- -1.481 -1.807 -0.330 RESID 23 (C): ----- 0.072 ----- -7.735 12.224 0.194 RESID 24 (V): ----- 0.007 ----- ----- 1.497 -0.298 RESID 25 (P): ----- -0.132 ----- ----- ----- ----- RESID 26 (L): ----- -0.176 ----- 4.407 0.762 -0.591 RESID 27 (P): ----- -0.536 ----- 0.670 1.702 ----- RESID 28 (F): ----- -0.417 ----- 2.069 -1.742 0.237 RESID 29 (L): ----- -0.597 ----- 1.102 1.522 0.112 RESID 30 (G): ----- ----- ----- 0.096 ----- 0.513 RESID 31 (G): ----- ----- ----- 2.811 ----- -0.110 RESID 32 (V): ----- -0.371 ----- 1.475 1.435 -0.164 RESID 33 (C): ----- -0.015 ----- -3.073 13.982 -0.553 RESID 34 (A): ----- 0.011 ----- 0.358 0.966 0.835 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 39 Average Difference: 0.149 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.441 ppm Count: 30 Average Difference: 0.501 +/- 2.429 ppm DATA CS_STAT_INFO CB RMS: 6.601 ppm Count: 22 Average Difference: -3.101 +/- 5.964 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 30 Average Difference: 0.004 +/- 0.550 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.845 -0.035 RESID 2 (V): CA 60.038 60.038 59.745 0.292 RESID 2 (V): CB 34.424 34.424 34.066 0.359 RESID 2 (V): H 8.976 8.976 8.827 0.149 RESID 3 (L): HA 4.432 4.432 4.689 -0.257 RESID 3 (L): CA 53.139 53.139 52.370 0.769 RESID 3 (L): CB 42.658 42.658 43.693 -1.035 RESID 3 (L): H 7.973 7.973 8.021 -0.048 RESID 4 (I): HA 3.493 3.493 3.700 -0.207 RESID 4 (I): CA 63.129 63.129 63.448 -0.319 RESID 4 (I): CB 38.436 38.436 37.184 1.252 RESID 4 (I): H 8.340 8.340 8.364 -0.024 RESID 5 (G): CA 44.749 44.749 44.899 -0.150 RESID 5 (G): H 9.146 9.146 9.157 -0.011 RESID 6 (Q): HA 4.492 4.492 4.474 0.018 RESID 6 (Q): CA 54.800 54.800 54.858 -0.058 RESID 6 (Q): CB 29.633 29.633 30.170 -0.537 RESID 6 (Q): H 8.233 8.233 7.711 0.522 RESID 7 (R): HA 4.783 4.783 5.235 -0.452 RESID 7 (R): CA 54.161 54.161 56.347 -2.186 RESID 7 (R): H 8.123 8.123 8.576 -0.453 RESID 8 (C): HA 4.887 4.887 5.153 -0.266 RESID 8 (C): CA 52.945 52.945 56.230 -3.284 RESID 8 (C): CB 48.577 48.577 31.932 16.645 RESID 8 (C): H 8.013 8.013 9.003 -0.990 RESID 9 (D): HA 4.381 4.381 4.893 -0.512 RESID 9 (D): CA 54.266 54.266 53.740 0.526 RESID 9 (D): CB 43.113 43.113 44.159 -1.046 RESID 9 (D): H 8.432 8.432 8.658 -0.226 RESID 10 (N): HA 4.513 4.513 4.398 0.115 RESID 10 (N): CA 55.038 55.038 56.206 -1.168 RESID 10 (N): CB 38.176 38.176 38.804 -0.628 RESID 10 (N): H 9.082 9.082 8.731 0.351 RESID 11 (D): HA 4.664 4.664 4.655 0.009 RESID 11 (D): CA 55.521 55.521 56.639 -1.117 RESID 11 (D): CB 39.457 39.457 41.358 -1.901 RESID 11 (D): H 8.418 8.418 8.431 -0.013 RESID 12 (R): HA 4.321 4.321 4.367 -0.046 RESID 12 (R): CA 55.928 55.928 56.254 -0.326 RESID 12 (R): H 8.191 8.191 8.995 -0.804 RESID 13 (G): CA 44.220 44.220 44.334 -0.114 RESID 13 (G): H 7.410 7.410 7.626 -0.216 RESID 14 (P): HA 4.497 4.497 4.659 -0.162 RESID 14 (P): CB 34.666 34.666 33.200 1.466 RESID 15 (R): HA 4.413 4.413 4.713 -0.300 RESID 15 (R): CA 54.444 54.444 54.594 -0.150 RESID 15 (R): H 8.632 8.632 8.391 0.241 RESID 16 (C): HA 4.570 4.570 4.893 -0.323 RESID 16 (C): CA 55.690 55.690 60.010 -4.320 RESID 16 (C): CB 39.457 39.457 26.556 12.901 RESID 16 (C): H 8.968 8.968 8.706 0.262 RESID 17 (C): HA 4.564 4.564 4.439 0.125 RESID 17 (C): CA 53.495 53.495 59.293 -5.798 RESID 17 (C): CB 39.486 39.486 27.761 11.726 RESID 17 (C): H 10.147 10.147 9.035 1.112 RESID 18 (S): HA 4.219 4.219 4.242 -0.022 RESID 18 (S): CA 60.065 60.065 60.205 -0.140 RESID 18 (S): CB 62.259 62.259 61.938 0.321 RESID 18 (S): H 8.943 8.943 8.706 0.237 RESID 19 (G): CA 45.411 45.411 45.212 0.199 RESID 19 (G): H 8.946 8.946 8.161 0.785 RESID 20 (Q): HA 4.280 4.280 4.470 -0.190 RESID 20 (Q): CA 52.605 52.605 54.691 -2.086 RESID 20 (Q): H 7.902 7.902 8.533 -0.631 RESID 21 (G): CA 44.825 44.825 44.511 0.314 RESID 21 (G): H 7.685 7.685 7.894 -0.209 RESID 22 (N): HA 4.937 4.937 4.992 -0.055 RESID 22 (N): CA 50.833 50.833 52.324 -1.491 RESID 22 (N): CB 41.252 41.252 42.151 -0.900 RESID 22 (N): H 8.318 8.318 8.669 -0.351 RESID 23 (C): HA 4.671 4.671 4.634 0.037 RESID 23 (C): CA 51.888 51.888 59.495 -7.607 RESID 23 (C): CB 38.365 38.365 25.647 12.718 RESID 23 (C): H 8.956 8.956 8.822 0.134 RESID 24 (V): HA 4.497 4.497 4.565 -0.068 RESID 24 (V): CB 34.899 34.899 34.424 0.475 RESID 24 (V): H 8.895 8.895 8.946 -0.051 RESID 25 (P): HA 4.499 4.499 4.837 -0.338 RESID 26 (L): HA 4.780 4.780 4.735 0.045 RESID 26 (L): CA 55.861 55.861 51.683 4.178 RESID 26 (L): CB 42.984 42.984 42.283 0.701 RESID 26 (L): H 8.145 8.145 8.400 -0.255 RESID 27 (P): HA 4.013 4.013 4.124 -0.111 RESID 27 (P): CA 64.112 64.112 65.734 -1.622 RESID 27 (P): CB 31.664 31.664 31.797 -0.133 RESID 28 (F): HA 4.187 4.187 4.649 -0.462 RESID 28 (F): CA 60.859 60.859 58.141 2.719 RESID 28 (F): CB 37.698 37.698 38.048 -0.350 RESID 28 (F): H 8.364 8.364 7.131 1.233 RESID 29 (L): HA 4.360 4.360 4.340 0.020 RESID 29 (L): CA 55.572 55.572 55.133 0.439 RESID 29 (L): CB 44.027 44.027 41.685 2.342 RESID 29 (L): H 8.239 8.239 7.483 0.756 RESID 30 (G): CA 44.654 44.654 44.741 -0.087 RESID 30 (G): H 7.976 7.976 8.443 -0.467 RESID 31 (G): CA 46.129 46.129 45.189 0.940 RESID 31 (G): H 8.061 8.061 7.787 0.274 RESID 32 (V): HA 4.835 4.835 5.282 -0.447 RESID 32 (V): CA 60.065 60.065 58.772 1.293 RESID 32 (V): CB 36.485 36.485 35.108 1.377 RESID 32 (V): H 8.601 8.601 8.752 -0.151 RESID 33 (C): HA 4.942 4.942 4.654 0.288 RESID 33 (C): CA 56.391 56.391 59.239 -2.848 RESID 33 (C): CB 39.298 39.298 24.575 14.723 RESID 33 (C): H 7.979 7.979 8.509 -0.530 RESID 34 (A): HA 4.754 4.754 4.801 -0.047 RESID 34 (A): CA 51.829 51.829 51.069 0.760 RESID 34 (A): CB 22.603 22.603 22.633 -0.030 RESID 34 (A): H 9.715 9.715 8.926 0.789 N HA C CA CB H RESID 3 (L): ----- -0.257 ----- 0.769 -1.035 -0.048 RESID 4 (I): ----- -0.207 ----- -0.319 1.252 -0.024 RESID 5 (G): ----- ----- ----- -0.150 ----- -0.011 RESID 6 (Q): ----- 0.018 ----- -0.058 -0.537 0.522 RESID 7 (R): ----- -0.452 ----- -2.186 ----- -0.453 RESID 8 (C): ----- -0.266 ----- -3.284 16.645 -0.990 RESID 9 (D): ----- -0.512 ----- 0.526 -1.046 -0.226 RESID 10 (N): ----- 0.115 ----- -1.168 -0.628 0.351 RESID 11 (D): ----- 0.009 ----- -1.117 -1.901 -0.013 RESID 12 (R): ----- -0.046 ----- -0.326 ----- -0.804 RESID 13 (G): ----- ----- ----- -0.114 ----- -0.216 RESID 14 (P): ----- -0.162 ----- ----- 1.466 ----- RESID 15 (R): ----- -0.300 ----- -0.150 ----- 0.241 RESID 16 (C): ----- -0.323 ----- -4.320 12.901 0.262 RESID 17 (C): ----- 0.125 ----- -5.798 11.726 1.112 RESID 18 (S): ----- -0.022 ----- -0.140 0.321 0.237 RESID 19 (G): ----- ----- ----- 0.199 ----- 0.785 RESID 20 (Q): ----- -0.190 ----- -2.086 ----- -0.631 RESID 21 (G): ----- ----- ----- 0.314 ----- -0.209 RESID 22 (N): ----- -0.055 ----- -1.491 -0.900 -0.351 RESID 23 (C): ----- 0.037 ----- -7.607 12.718 0.134 RESID 24 (V): ----- -0.068 ----- ----- 0.475 -0.051 RESID 25 (P): ----- -0.338 ----- ----- ----- ----- RESID 26 (L): ----- 0.045 ----- 4.178 0.701 -0.255 RESID 27 (P): ----- -0.111 ----- -1.622 -0.133 ----- RESID 28 (F): ----- -0.462 ----- 2.719 -0.350 1.233 RESID 29 (L): ----- 0.020 ----- 0.439 2.342 0.756 RESID 30 (G): ----- ----- ----- -0.087 ----- -0.467 RESID 31 (G): ----- ----- ----- 0.940 ----- 0.274 RESID 32 (V): ----- -0.447 ----- 1.293 1.377 -0.151 RESID 33 (C): ----- 0.288 ----- -2.848 14.723 -0.530 RESID 34 (A): ----- -0.047 ----- 0.760 -0.030 0.789 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 39 Average Difference: 0.074 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.417 ppm Count: 30 Average Difference: 0.748 +/- 2.337 ppm DATA CS_STAT_INFO CB RMS: 6.671 ppm Count: 22 Average Difference: -3.202 +/- 5.990 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 30 Average Difference: -0.047 +/- 0.534 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.732 0.078 RESID 2 (V): CA 60.038 60.038 59.788 0.250 RESID 2 (V): CB 34.424 34.424 34.320 0.104 RESID 2 (V): H 8.976 8.976 8.705 0.271 RESID 3 (L): HA 4.432 4.432 4.670 -0.238 RESID 3 (L): CA 53.139 53.139 52.538 0.601 RESID 3 (L): CB 42.658 42.658 43.670 -1.012 RESID 3 (L): H 7.973 7.973 7.899 0.074 RESID 4 (I): HA 3.493 3.493 3.831 -0.338 RESID 4 (I): CA 63.129 63.129 62.381 0.748 RESID 4 (I): CB 38.436 38.436 37.092 1.344 RESID 4 (I): H 8.340 8.340 8.519 -0.179 RESID 5 (G): CA 44.749 44.749 44.799 -0.050 RESID 5 (G): H 9.146 9.146 9.211 -0.065 RESID 6 (Q): HA 4.492 4.492 4.583 -0.091 RESID 6 (Q): CA 54.800 54.800 54.170 0.630 RESID 6 (Q): CB 29.633 29.633 30.776 -1.143 RESID 6 (Q): H 8.233 8.233 7.809 0.424 RESID 7 (R): HA 4.783 4.783 4.788 -0.005 RESID 7 (R): CA 54.161 54.161 56.607 -2.446 RESID 7 (R): H 8.123 8.123 8.650 -0.527 RESID 8 (C): HA 4.887 4.887 5.195 -0.308 RESID 8 (C): CA 52.945 52.945 56.439 -3.494 RESID 8 (C): CB 48.577 48.577 32.116 16.461 RESID 8 (C): H 8.013 8.013 9.011 -0.998 RESID 9 (D): HA 4.381 4.381 4.948 -0.567 RESID 9 (D): CA 54.266 54.266 54.486 -0.220 RESID 9 (D): CB 43.113 43.113 44.218 -1.105 RESID 9 (D): H 8.432 8.432 8.775 -0.343 RESID 10 (N): HA 4.513 4.513 4.378 0.135 RESID 10 (N): CA 55.038 55.038 56.542 -1.504 RESID 10 (N): CB 38.176 38.176 38.773 -0.597 RESID 10 (N): H 9.082 9.082 8.859 0.223 RESID 11 (D): HA 4.664 4.664 4.624 0.040 RESID 11 (D): CA 55.521 55.521 55.916 -0.395 RESID 11 (D): CB 39.457 39.457 41.600 -2.143 RESID 11 (D): H 8.418 8.418 7.822 0.596 RESID 12 (R): HA 4.321 4.321 4.452 -0.132 RESID 12 (R): CA 55.928 55.928 56.024 -0.096 RESID 12 (R): H 8.191 8.191 9.049 -0.858 RESID 13 (G): CA 44.220 44.220 44.064 0.156 RESID 13 (G): H 7.410 7.410 7.805 -0.395 RESID 14 (P): HA 4.497 4.497 4.624 -0.127 RESID 14 (P): CB 34.666 34.666 33.061 1.605 RESID 15 (R): HA 4.413 4.413 4.735 -0.322 RESID 15 (R): CA 54.444 54.444 54.837 -0.393 RESID 15 (R): H 8.632 8.632 8.471 0.161 RESID 16 (C): HA 4.570 4.570 4.950 -0.380 RESID 16 (C): CA 55.690 55.690 59.560 -3.870 RESID 16 (C): CB 39.457 39.457 26.158 13.299 RESID 16 (C): H 8.968 8.968 8.702 0.266 RESID 17 (C): HA 4.564 4.564 4.421 0.143 RESID 17 (C): CA 53.495 53.495 59.484 -5.989 RESID 17 (C): CB 39.486 39.486 28.464 11.022 RESID 17 (C): H 10.147 10.147 8.888 1.259 RESID 18 (S): HA 4.219 4.219 4.187 0.032 RESID 18 (S): CA 60.065 60.065 59.941 0.124 RESID 18 (S): CB 62.259 62.259 62.279 -0.020 RESID 18 (S): H 8.943 8.943 8.759 0.184 RESID 19 (G): CA 45.411 45.411 44.871 0.540 RESID 19 (G): H 8.946 8.946 8.403 0.543 RESID 20 (Q): HA 4.280 4.280 4.519 -0.239 RESID 20 (Q): CA 52.605 52.605 54.734 -2.129 RESID 20 (Q): H 7.902 7.902 8.095 -0.193 RESID 21 (G): CA 44.825 44.825 44.841 -0.016 RESID 21 (G): H 7.685 7.685 8.093 -0.408 RESID 22 (N): HA 4.937 4.937 4.998 -0.061 RESID 22 (N): CA 50.833 50.833 52.346 -1.514 RESID 22 (N): CB 41.252 41.252 42.378 -1.126 RESID 22 (N): H 8.318 8.318 8.624 -0.306 RESID 23 (C): HA 4.671 4.671 4.836 -0.165 RESID 23 (C): CA 51.888 51.888 58.255 -6.367 RESID 23 (C): CB 38.365 38.365 25.698 12.667 RESID 23 (C): H 8.956 8.956 8.623 0.333 RESID 24 (V): HA 4.497 4.497 4.624 -0.127 RESID 24 (V): CB 34.899 34.899 34.450 0.449 RESID 24 (V): H 8.895 8.895 8.900 -0.005 RESID 25 (P): HA 4.499 4.499 4.627 -0.128 RESID 26 (L): HA 4.780 4.780 4.805 -0.025 RESID 26 (L): CA 55.861 55.861 51.705 4.156 RESID 26 (L): CB 42.984 42.984 43.146 -0.162 RESID 26 (L): H 8.145 8.145 8.255 -0.110 RESID 27 (P): HA 4.013 4.013 4.418 -0.405 RESID 27 (P): CA 64.112 64.112 63.551 0.561 RESID 27 (P): CB 31.664 31.664 29.788 1.876 RESID 28 (F): HA 4.187 4.187 4.601 -0.414 RESID 28 (F): CA 60.859 60.859 58.374 2.485 RESID 28 (F): CB 37.698 37.698 39.042 -1.344 RESID 28 (F): H 8.364 8.364 8.386 -0.022 RESID 29 (L): HA 4.360 4.360 4.642 -0.282 RESID 29 (L): CA 55.572 55.572 55.054 0.518 RESID 29 (L): CB 44.027 44.027 42.617 1.410 RESID 29 (L): H 8.239 8.239 8.321 -0.082 RESID 30 (G): CA 44.654 44.654 45.270 -0.616 RESID 30 (G): H 7.976 7.976 7.570 0.406 RESID 31 (G): CA 46.129 46.129 43.008 3.121 RESID 31 (G): H 8.061 8.061 8.735 -0.674 RESID 32 (V): HA 4.835 4.835 4.921 -0.086 RESID 32 (V): CA 60.065 60.065 59.488 0.577 RESID 32 (V): CB 36.485 36.485 35.897 0.588 RESID 32 (V): H 8.601 8.601 8.670 -0.069 RESID 33 (C): HA 4.942 4.942 5.125 -0.183 RESID 33 (C): CA 56.391 56.391 57.753 -1.362 RESID 33 (C): CB 39.298 39.298 25.486 13.812 RESID 33 (C): H 7.979 7.979 8.451 -0.472 RESID 34 (A): HA 4.754 4.754 4.725 0.029 RESID 34 (A): CA 51.829 51.829 51.026 0.803 RESID 34 (A): CB 22.603 22.603 22.264 0.340 RESID 34 (A): H 9.715 9.715 8.691 1.024 N HA C CA CB H RESID 3 (L): ----- -0.238 ----- 0.601 -1.012 0.074 RESID 4 (I): ----- -0.338 ----- 0.748 1.344 -0.179 RESID 5 (G): ----- ----- ----- -0.050 ----- -0.065 RESID 6 (Q): ----- -0.091 ----- 0.630 -1.143 0.424 RESID 7 (R): ----- -0.005 ----- -2.446 ----- -0.527 RESID 8 (C): ----- -0.308 ----- -3.494 16.461 -0.998 RESID 9 (D): ----- -0.567 ----- -0.220 -1.105 -0.343 RESID 10 (N): ----- 0.135 ----- -1.504 -0.597 0.223 RESID 11 (D): ----- 0.040 ----- -0.395 -2.143 0.596 RESID 12 (R): ----- -0.132 ----- -0.096 ----- -0.858 RESID 13 (G): ----- ----- ----- 0.156 ----- -0.395 RESID 14 (P): ----- -0.127 ----- ----- 1.605 ----- RESID 15 (R): ----- -0.322 ----- -0.393 ----- 0.161 RESID 16 (C): ----- -0.380 ----- -3.870 13.299 0.266 RESID 17 (C): ----- 0.143 ----- -5.989 11.022 1.259 RESID 18 (S): ----- 0.032 ----- 0.124 -0.020 0.184 RESID 19 (G): ----- ----- ----- 0.540 ----- 0.543 RESID 20 (Q): ----- -0.239 ----- -2.129 ----- -0.193 RESID 21 (G): ----- ----- ----- -0.016 ----- -0.408 RESID 22 (N): ----- -0.061 ----- -1.514 -1.126 -0.306 RESID 23 (C): ----- -0.165 ----- -6.367 12.667 0.333 RESID 24 (V): ----- -0.127 ----- ----- 0.449 -0.005 RESID 25 (P): ----- -0.128 ----- ----- ----- ----- RESID 26 (L): ----- -0.025 ----- 4.156 -0.162 -0.110 RESID 27 (P): ----- -0.405 ----- 0.561 1.876 ----- RESID 28 (F): ----- -0.414 ----- 2.485 -1.344 -0.022 RESID 29 (L): ----- -0.282 ----- 0.518 1.410 -0.082 RESID 30 (G): ----- ----- ----- -0.616 ----- 0.406 RESID 31 (G): ----- ----- ----- 3.121 ----- -0.674 RESID 32 (V): ----- -0.086 ----- 0.577 0.588 -0.069 RESID 33 (C): ----- -0.183 ----- -1.362 13.812 -0.472 RESID 34 (A): ----- 0.029 ----- 0.803 0.340 1.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 39 Average Difference: 0.126 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.293 ppm Count: 30 Average Difference: 0.506 +/- 2.275 ppm DATA CS_STAT_INFO CB RMS: 6.546 ppm Count: 22 Average Difference: -3.015 +/- 5.947 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 30 Average Difference: -0.002 +/- 0.502 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.635 0.175 RESID 2 (V): CA 60.038 60.038 60.291 -0.253 RESID 2 (V): CB 34.424 34.424 34.098 0.326 RESID 2 (V): H 8.976 8.976 8.844 0.132 RESID 3 (L): HA 4.432 4.432 4.511 -0.079 RESID 3 (L): CA 53.139 53.139 52.880 0.259 RESID 3 (L): CB 42.658 42.658 43.160 -0.502 RESID 3 (L): H 7.973 7.973 8.357 -0.384 RESID 4 (I): HA 3.493 3.493 3.830 -0.337 RESID 4 (I): CA 63.129 63.129 62.629 0.500 RESID 4 (I): CB 38.436 38.436 37.561 0.875 RESID 4 (I): H 8.340 8.340 8.042 0.298 RESID 5 (G): CA 44.749 44.749 45.270 -0.521 RESID 5 (G): H 9.146 9.146 9.124 0.022 RESID 6 (Q): HA 4.492 4.492 4.440 0.052 RESID 6 (Q): CA 54.800 54.800 55.375 -0.575 RESID 6 (Q): CB 29.633 29.633 29.727 -0.094 RESID 6 (Q): H 8.233 8.233 7.594 0.639 RESID 7 (R): HA 4.783 4.783 5.133 -0.350 RESID 7 (R): CA 54.161 54.161 55.692 -1.531 RESID 7 (R): H 8.123 8.123 8.551 -0.428 RESID 8 (C): HA 4.887 4.887 5.102 -0.215 RESID 8 (C): CA 52.945 52.945 55.865 -2.920 RESID 8 (C): CB 48.577 48.577 31.585 16.991 RESID 8 (C): H 8.013 8.013 9.066 -1.053 RESID 9 (D): HA 4.381 4.381 4.933 -0.552 RESID 9 (D): CA 54.266 54.266 53.375 0.891 RESID 9 (D): CB 43.113 43.113 44.778 -1.665 RESID 9 (D): H 8.432 8.432 8.691 -0.259 RESID 10 (N): HA 4.513 4.513 4.547 -0.034 RESID 10 (N): CA 55.038 55.038 55.327 -0.289 RESID 10 (N): CB 38.176 38.176 38.794 -0.618 RESID 10 (N): H 9.082 9.082 8.784 0.298 RESID 11 (D): HA 4.664 4.664 4.619 0.045 RESID 11 (D): CA 55.521 55.521 56.737 -1.216 RESID 11 (D): CB 39.457 39.457 41.367 -1.910 RESID 11 (D): H 8.418 8.418 7.960 0.458 RESID 12 (R): HA 4.321 4.321 4.494 -0.173 RESID 12 (R): CA 55.928 55.928 56.039 -0.111 RESID 12 (R): H 8.191 8.191 9.089 -0.898 RESID 13 (G): CA 44.220 44.220 44.255 -0.035 RESID 13 (G): H 7.410 7.410 7.621 -0.211 RESID 14 (P): HA 4.497 4.497 4.594 -0.097 RESID 14 (P): CB 34.666 34.666 33.293 1.373 RESID 15 (R): HA 4.413 4.413 4.691 -0.278 RESID 15 (R): CA 54.444 54.444 54.684 -0.240 RESID 15 (R): H 8.632 8.632 8.377 0.255 RESID 16 (C): HA 4.570 4.570 5.005 -0.435 RESID 16 (C): CA 55.690 55.690 59.519 -3.829 RESID 16 (C): CB 39.457 39.457 26.274 13.183 RESID 16 (C): H 8.968 8.968 8.662 0.306 RESID 17 (C): HA 4.564 4.564 4.520 0.044 RESID 17 (C): CA 53.495 53.495 59.265 -5.770 RESID 17 (C): CB 39.486 39.486 27.928 11.558 RESID 17 (C): H 10.147 10.147 8.976 1.171 RESID 18 (S): HA 4.219 4.219 4.222 -0.003 RESID 18 (S): CA 60.065 60.065 59.839 0.226 RESID 18 (S): CB 62.259 62.259 62.600 -0.341 RESID 18 (S): H 8.943 8.943 8.603 0.340 RESID 19 (G): CA 45.411 45.411 45.049 0.362 RESID 19 (G): H 8.946 8.946 8.643 0.303 RESID 20 (Q): HA 4.280 4.280 4.446 -0.166 RESID 20 (Q): CA 52.605 52.605 55.191 -2.586 RESID 20 (Q): H 7.902 7.902 8.423 -0.521 RESID 21 (G): CA 44.825 44.825 44.575 0.250 RESID 21 (G): H 7.685 7.685 7.883 -0.198 RESID 22 (N): HA 4.937 4.937 5.001 -0.064 RESID 22 (N): CA 50.833 50.833 52.363 -1.530 RESID 22 (N): CB 41.252 41.252 42.324 -1.072 RESID 22 (N): H 8.318 8.318 8.548 -0.230 RESID 23 (C): HA 4.671 4.671 4.640 0.031 RESID 23 (C): CA 51.888 51.888 59.009 -7.121 RESID 23 (C): CB 38.365 38.365 25.491 12.874 RESID 23 (C): H 8.956 8.956 8.833 0.123 RESID 24 (V): HA 4.497 4.497 4.619 -0.122 RESID 24 (V): CB 34.899 34.899 34.608 0.291 RESID 24 (V): H 8.895 8.895 9.070 -0.175 RESID 25 (P): HA 4.499 4.499 4.513 -0.014 RESID 26 (L): HA 4.780 4.780 4.787 -0.007 RESID 26 (L): CA 55.861 55.861 51.657 4.204 RESID 26 (L): CB 42.984 42.984 44.529 -1.545 RESID 26 (L): H 8.145 8.145 8.708 -0.563 RESID 27 (P): HA 4.013 4.013 4.361 -0.348 RESID 27 (P): CA 64.112 64.112 64.347 -0.235 RESID 27 (P): CB 31.664 31.664 29.912 1.752 RESID 28 (F): HA 4.187 4.187 4.637 -0.450 RESID 28 (F): CA 60.859 60.859 59.182 1.677 RESID 28 (F): CB 37.698 37.698 40.180 -2.482 RESID 28 (F): H 8.364 8.364 8.618 -0.254 RESID 29 (L): HA 4.360 4.360 5.005 -0.645 RESID 29 (L): CA 55.572 55.572 55.074 0.498 RESID 29 (L): CB 44.027 44.027 44.118 -0.091 RESID 29 (L): H 8.239 8.239 7.993 0.246 RESID 30 (G): CA 44.654 44.654 44.341 0.313 RESID 30 (G): H 7.976 7.976 8.024 -0.048 RESID 31 (G): CA 46.129 46.129 43.742 2.387 RESID 31 (G): H 8.061 8.061 8.560 -0.499 RESID 32 (V): HA 4.835 4.835 5.255 -0.420 RESID 32 (V): CA 60.065 60.065 57.716 2.349 RESID 32 (V): CB 36.485 36.485 34.542 1.943 RESID 32 (V): H 8.601 8.601 8.800 -0.199 RESID 33 (C): HA 4.942 4.942 4.618 0.324 RESID 33 (C): CA 56.391 56.391 59.293 -2.902 RESID 33 (C): CB 39.298 39.298 24.705 14.593 RESID 33 (C): H 7.979 7.979 8.541 -0.562 RESID 34 (A): HA 4.754 4.754 4.894 -0.140 RESID 34 (A): CA 51.829 51.829 50.693 1.136 RESID 34 (A): CB 22.603 22.603 22.184 0.419 RESID 34 (A): H 9.715 9.715 8.738 0.977 N HA C CA CB H RESID 3 (L): ----- -0.079 ----- 0.259 -0.502 -0.384 RESID 4 (I): ----- -0.337 ----- 0.500 0.875 0.298 RESID 5 (G): ----- ----- ----- -0.521 ----- 0.022 RESID 6 (Q): ----- 0.052 ----- -0.575 -0.094 0.639 RESID 7 (R): ----- -0.350 ----- -1.531 ----- -0.428 RESID 8 (C): ----- -0.215 ----- -2.920 16.991 -1.053 RESID 9 (D): ----- -0.552 ----- 0.891 -1.665 -0.259 RESID 10 (N): ----- -0.034 ----- -0.289 -0.618 0.298 RESID 11 (D): ----- 0.045 ----- -1.216 -1.910 0.458 RESID 12 (R): ----- -0.173 ----- -0.111 ----- -0.898 RESID 13 (G): ----- ----- ----- -0.035 ----- -0.211 RESID 14 (P): ----- -0.097 ----- ----- 1.373 ----- RESID 15 (R): ----- -0.278 ----- -0.240 ----- 0.255 RESID 16 (C): ----- -0.435 ----- -3.829 13.183 0.306 RESID 17 (C): ----- 0.044 ----- -5.770 11.558 1.171 RESID 18 (S): ----- -0.003 ----- 0.226 -0.341 0.340 RESID 19 (G): ----- ----- ----- 0.362 ----- 0.303 RESID 20 (Q): ----- -0.166 ----- -2.586 ----- -0.521 RESID 21 (G): ----- ----- ----- 0.250 ----- -0.198 RESID 22 (N): ----- -0.064 ----- -1.530 -1.072 -0.230 RESID 23 (C): ----- 0.031 ----- -7.121 12.874 0.123 RESID 24 (V): ----- -0.122 ----- ----- 0.291 -0.175 RESID 25 (P): ----- -0.014 ----- ----- ----- ----- RESID 26 (L): ----- -0.007 ----- 4.204 -1.545 -0.563 RESID 27 (P): ----- -0.348 ----- -0.235 1.752 ----- RESID 28 (F): ----- -0.450 ----- 1.677 -2.482 -0.254 RESID 29 (L): ----- -0.645 ----- 0.498 -0.091 0.246 RESID 30 (G): ----- ----- ----- 0.313 ----- -0.048 RESID 31 (G): ----- ----- ----- 2.387 ----- -0.499 RESID 32 (V): ----- -0.420 ----- 2.349 1.943 -0.199 RESID 33 (C): ----- 0.324 ----- -2.902 14.593 -0.562 RESID 34 (A): ----- -0.140 ----- 1.136 0.419 0.977 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 39 Average Difference: 0.099 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.338 ppm Count: 30 Average Difference: 0.554 +/- 2.311 ppm DATA CS_STAT_INFO CB RMS: 6.747 ppm Count: 22 Average Difference: -2.994 +/- 6.189 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 30 Average Difference: 0.030 +/- 0.501 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.716 0.094 RESID 2 (V): CA 60.038 60.038 59.696 0.342 RESID 2 (V): CB 34.424 34.424 34.528 -0.104 RESID 2 (V): H 8.976 8.976 8.772 0.204 RESID 3 (L): HA 4.432 4.432 4.562 -0.130 RESID 3 (L): CA 53.139 53.139 52.635 0.504 RESID 3 (L): CB 42.658 42.658 43.317 -0.659 RESID 3 (L): H 7.973 7.973 7.839 0.134 RESID 4 (I): HA 3.493 3.493 3.644 -0.151 RESID 4 (I): CA 63.129 63.129 62.629 0.500 RESID 4 (I): CB 38.436 38.436 37.331 1.105 RESID 4 (I): H 8.340 8.340 8.378 -0.038 RESID 5 (G): CA 44.749 44.749 44.866 -0.117 RESID 5 (G): H 9.146 9.146 9.118 0.028 RESID 6 (Q): HA 4.492 4.492 4.516 -0.024 RESID 6 (Q): CA 54.800 54.800 54.737 0.063 RESID 6 (Q): CB 29.633 29.633 30.289 -0.656 RESID 6 (Q): H 8.233 8.233 7.672 0.561 RESID 7 (R): HA 4.783 4.783 4.832 -0.049 RESID 7 (R): CA 54.161 54.161 56.619 -2.458 RESID 7 (R): H 8.123 8.123 8.625 -0.502 RESID 8 (C): HA 4.887 4.887 4.749 0.138 RESID 8 (C): CA 52.945 52.945 56.432 -3.487 RESID 8 (C): CB 48.577 48.577 31.587 16.990 RESID 8 (C): H 8.013 8.013 8.923 -0.910 RESID 9 (D): HA 4.381 4.381 4.927 -0.546 RESID 9 (D): CA 54.266 54.266 53.032 1.234 RESID 9 (D): CB 43.113 43.113 43.933 -0.820 RESID 9 (D): H 8.432 8.432 8.584 -0.152 RESID 10 (N): HA 4.513 4.513 4.488 0.025 RESID 10 (N): CA 55.038 55.038 55.664 -0.626 RESID 10 (N): CB 38.176 38.176 38.844 -0.668 RESID 10 (N): H 9.082 9.082 8.765 0.317 RESID 11 (D): HA 4.664 4.664 4.618 0.046 RESID 11 (D): CA 55.521 55.521 56.194 -0.673 RESID 11 (D): CB 39.457 39.457 41.785 -2.328 RESID 11 (D): H 8.418 8.418 8.266 0.152 RESID 12 (R): HA 4.321 4.321 4.462 -0.141 RESID 12 (R): CA 55.928 55.928 56.116 -0.188 RESID 12 (R): H 8.191 8.191 8.934 -0.743 RESID 13 (G): CA 44.220 44.220 44.066 0.154 RESID 13 (G): H 7.410 7.410 7.685 -0.275 RESID 14 (P): HA 4.497 4.497 4.604 -0.107 RESID 14 (P): CB 34.666 34.666 32.967 1.699 RESID 15 (R): HA 4.413 4.413 4.890 -0.477 RESID 15 (R): CA 54.444 54.444 54.501 -0.057 RESID 15 (R): H 8.632 8.632 8.334 0.298 RESID 16 (C): HA 4.570 4.570 4.924 -0.354 RESID 16 (C): CA 55.690 55.690 59.671 -3.981 RESID 16 (C): CB 39.457 39.457 26.383 13.074 RESID 16 (C): H 8.968 8.968 8.533 0.435 RESID 17 (C): HA 4.564 4.564 4.467 0.097 RESID 17 (C): CA 53.495 53.495 59.528 -6.033 RESID 17 (C): CB 39.486 39.486 28.371 11.115 RESID 17 (C): H 10.147 10.147 8.879 1.268 RESID 18 (S): HA 4.219 4.219 4.203 0.016 RESID 18 (S): CA 60.065 60.065 60.013 0.052 RESID 18 (S): CB 62.259 62.259 62.551 -0.292 RESID 18 (S): H 8.943 8.943 8.661 0.282 RESID 19 (G): CA 45.411 45.411 45.089 0.322 RESID 19 (G): H 8.946 8.946 8.212 0.734 RESID 20 (Q): HA 4.280 4.280 4.601 -0.321 RESID 20 (Q): CA 52.605 52.605 54.670 -2.066 RESID 20 (Q): H 7.902 7.902 8.390 -0.488 RESID 21 (G): CA 44.825 44.825 44.934 -0.109 RESID 21 (G): H 7.685 7.685 7.995 -0.310 RESID 22 (N): HA 4.937 4.937 5.025 -0.088 RESID 22 (N): CA 50.833 50.833 52.679 -1.846 RESID 22 (N): CB 41.252 41.252 42.740 -1.488 RESID 22 (N): H 8.318 8.318 8.478 -0.160 RESID 23 (C): HA 4.671 4.671 4.573 0.098 RESID 23 (C): CA 51.888 51.888 59.581 -7.693 RESID 23 (C): CB 38.365 38.365 25.939 12.426 RESID 23 (C): H 8.956 8.956 8.770 0.186 RESID 24 (V): HA 4.497 4.497 4.624 -0.127 RESID 24 (V): CB 34.899 34.899 34.785 0.113 RESID 24 (V): H 8.895 8.895 9.211 -0.316 RESID 25 (P): HA 4.499 4.499 5.020 -0.521 RESID 26 (L): HA 4.780 4.780 4.754 0.026 RESID 26 (L): CA 55.861 55.861 51.276 4.585 RESID 26 (L): CB 42.984 42.984 42.581 0.403 RESID 26 (L): H 8.145 8.145 8.483 -0.338 RESID 27 (P): HA 4.013 4.013 4.165 -0.152 RESID 27 (P): CA 64.112 64.112 65.713 -1.601 RESID 27 (P): CB 31.664 31.664 31.793 -0.129 RESID 28 (F): HA 4.187 4.187 4.578 -0.391 RESID 28 (F): CA 60.859 60.859 58.337 2.522 RESID 28 (F): CB 37.698 37.698 38.310 -0.612 RESID 28 (F): H 8.364 8.364 7.205 1.159 RESID 29 (L): HA 4.360 4.360 4.256 0.104 RESID 29 (L): CA 55.572 55.572 56.068 -0.496 RESID 29 (L): CB 44.027 44.027 41.854 2.173 RESID 29 (L): H 8.239 8.239 7.480 0.759 RESID 30 (G): CA 44.654 44.654 45.025 -0.371 RESID 30 (G): H 7.976 7.976 7.889 0.087 RESID 31 (G): CA 46.129 46.129 44.893 1.236 RESID 31 (G): H 8.061 8.061 7.578 0.483 RESID 32 (V): HA 4.835 4.835 4.949 -0.114 RESID 32 (V): CA 60.065 60.065 59.852 0.213 RESID 32 (V): CB 36.485 36.485 36.544 -0.059 RESID 32 (V): H 8.601 8.601 8.949 -0.348 RESID 33 (C): HA 4.942 4.942 4.864 0.078 RESID 33 (C): CA 56.391 56.391 58.624 -2.233 RESID 33 (C): CB 39.298 39.298 25.823 13.475 RESID 33 (C): H 7.979 7.979 8.544 -0.565 RESID 34 (A): HA 4.754 4.754 4.717 0.037 RESID 34 (A): CA 51.829 51.829 51.505 0.324 RESID 34 (A): CB 22.603 22.603 21.408 1.195 RESID 34 (A): H 9.715 9.715 8.447 1.268 N HA C CA CB H RESID 3 (L): ----- -0.130 ----- 0.504 -0.659 0.134 RESID 4 (I): ----- -0.151 ----- 0.500 1.105 -0.038 RESID 5 (G): ----- ----- ----- -0.117 ----- 0.028 RESID 6 (Q): ----- -0.024 ----- 0.063 -0.656 0.561 RESID 7 (R): ----- -0.049 ----- -2.458 ----- -0.502 RESID 8 (C): ----- 0.138 ----- -3.487 16.990 -0.910 RESID 9 (D): ----- -0.546 ----- 1.234 -0.820 -0.152 RESID 10 (N): ----- 0.025 ----- -0.626 -0.668 0.317 RESID 11 (D): ----- 0.046 ----- -0.673 -2.328 0.152 RESID 12 (R): ----- -0.141 ----- -0.188 ----- -0.743 RESID 13 (G): ----- ----- ----- 0.154 ----- -0.275 RESID 14 (P): ----- -0.107 ----- ----- 1.699 ----- RESID 15 (R): ----- -0.477 ----- -0.057 ----- 0.298 RESID 16 (C): ----- -0.354 ----- -3.981 13.074 0.435 RESID 17 (C): ----- 0.097 ----- -6.033 11.115 1.268 RESID 18 (S): ----- 0.016 ----- 0.052 -0.292 0.282 RESID 19 (G): ----- ----- ----- 0.322 ----- 0.734 RESID 20 (Q): ----- -0.321 ----- -2.066 ----- -0.488 RESID 21 (G): ----- ----- ----- -0.109 ----- -0.310 RESID 22 (N): ----- -0.088 ----- -1.846 -1.488 -0.160 RESID 23 (C): ----- 0.098 ----- -7.693 12.426 0.186 RESID 24 (V): ----- -0.127 ----- ----- 0.113 -0.316 RESID 25 (P): ----- -0.521 ----- ----- ----- ----- RESID 26 (L): ----- 0.026 ----- 4.585 0.403 -0.338 RESID 27 (P): ----- -0.152 ----- -1.601 -0.129 ----- RESID 28 (F): ----- -0.391 ----- 2.522 -0.612 1.159 RESID 29 (L): ----- 0.104 ----- -0.496 2.173 0.759 RESID 30 (G): ----- ----- ----- -0.371 ----- 0.087 RESID 31 (G): ----- ----- ----- 1.236 ----- 0.483 RESID 32 (V): ----- -0.114 ----- 0.213 -0.059 -0.348 RESID 33 (C): ----- 0.078 ----- -2.233 13.475 -0.565 RESID 34 (A): ----- 0.037 ----- 0.324 1.195 1.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 39 Average Difference: 0.054 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.432 ppm Count: 30 Average Difference: 0.733 +/- 2.359 ppm DATA CS_STAT_INFO CB RMS: 6.535 ppm Count: 22 Average Difference: -2.998 +/- 5.944 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 30 Average Difference: -0.107 +/- 0.563 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.667 0.143 RESID 2 (V): CA 60.038 60.038 60.234 -0.196 RESID 2 (V): CB 34.424 34.424 33.636 0.788 RESID 2 (V): H 8.976 8.976 8.537 0.439 RESID 3 (L): HA 4.432 4.432 4.630 -0.198 RESID 3 (L): CA 53.139 53.139 52.510 0.629 RESID 3 (L): CB 42.658 42.658 43.936 -1.278 RESID 3 (L): H 7.973 7.973 7.593 0.380 RESID 4 (I): HA 3.493 3.493 3.815 -0.322 RESID 4 (I): CA 63.129 63.129 62.044 1.085 RESID 4 (I): CB 38.436 38.436 37.053 1.383 RESID 4 (I): H 8.340 8.340 8.760 -0.420 RESID 5 (G): CA 44.749 44.749 45.165 -0.416 RESID 5 (G): H 9.146 9.146 8.966 0.180 RESID 6 (Q): HA 4.492 4.492 4.389 0.103 RESID 6 (Q): CA 54.800 54.800 55.013 -0.213 RESID 6 (Q): CB 29.633 29.633 30.195 -0.562 RESID 6 (Q): H 8.233 8.233 7.584 0.649 RESID 7 (R): HA 4.783 4.783 4.992 -0.209 RESID 7 (R): CA 54.161 54.161 56.027 -1.866 RESID 7 (R): H 8.123 8.123 8.407 -0.284 RESID 8 (C): HA 4.887 4.887 5.466 -0.579 RESID 8 (C): CA 52.945 52.945 55.565 -2.620 RESID 8 (C): CB 48.577 48.577 30.947 17.630 RESID 8 (C): H 8.013 8.013 8.855 -0.842 RESID 9 (D): HA 4.381 4.381 4.934 -0.553 RESID 9 (D): CA 54.266 54.266 54.083 0.183 RESID 9 (D): CB 43.113 43.113 44.643 -1.530 RESID 9 (D): H 8.432 8.432 8.579 -0.147 RESID 10 (N): HA 4.513 4.513 4.571 -0.058 RESID 10 (N): CA 55.038 55.038 55.375 -0.337 RESID 10 (N): CB 38.176 38.176 38.613 -0.437 RESID 10 (N): H 9.082 9.082 8.840 0.242 RESID 11 (D): HA 4.664 4.664 4.667 -0.003 RESID 11 (D): CA 55.521 55.521 57.129 -1.608 RESID 11 (D): CB 39.457 39.457 41.595 -2.138 RESID 11 (D): H 8.418 8.418 7.950 0.468 RESID 12 (R): HA 4.321 4.321 4.354 -0.033 RESID 12 (R): CA 55.928 55.928 56.299 -0.371 RESID 12 (R): H 8.191 8.191 9.106 -0.915 RESID 13 (G): CA 44.220 44.220 44.007 0.213 RESID 13 (G): H 7.410 7.410 7.567 -0.157 RESID 14 (P): HA 4.497 4.497 4.607 -0.110 RESID 14 (P): CB 34.666 34.666 32.917 1.749 RESID 15 (R): HA 4.413 4.413 4.565 -0.152 RESID 15 (R): CA 54.444 54.444 55.298 -0.855 RESID 15 (R): H 8.632 8.632 8.467 0.165 RESID 16 (C): HA 4.570 4.570 5.007 -0.437 RESID 16 (C): CA 55.690 55.690 59.467 -3.777 RESID 16 (C): CB 39.457 39.457 26.927 12.530 RESID 16 (C): H 8.968 8.968 8.756 0.212 RESID 17 (C): HA 4.564 4.564 4.375 0.189 RESID 17 (C): CA 53.495 53.495 58.961 -5.466 RESID 17 (C): CB 39.486 39.486 27.366 12.120 RESID 17 (C): H 10.147 10.147 8.831 1.316 RESID 18 (S): HA 4.219 4.219 4.179 0.040 RESID 18 (S): CA 60.065 60.065 60.322 -0.257 RESID 18 (S): CB 62.259 62.259 62.311 -0.052 RESID 18 (S): H 8.943 8.943 8.751 0.193 RESID 19 (G): CA 45.411 45.411 44.867 0.544 RESID 19 (G): H 8.946 8.946 8.299 0.647 RESID 20 (Q): HA 4.280 4.280 4.544 -0.264 RESID 20 (Q): CA 52.605 52.605 55.295 -2.690 RESID 20 (Q): H 7.902 7.902 8.073 -0.171 RESID 21 (G): CA 44.825 44.825 44.501 0.325 RESID 21 (G): H 7.685 7.685 8.345 -0.660 RESID 22 (N): HA 4.937 4.937 4.670 0.267 RESID 22 (N): CA 50.833 50.833 53.012 -2.179 RESID 22 (N): CB 41.252 41.252 40.788 0.464 RESID 22 (N): H 8.318 8.318 8.409 -0.091 RESID 23 (C): HA 4.671 4.671 4.617 0.054 RESID 23 (C): CA 51.888 51.888 58.338 -6.450 RESID 23 (C): CB 38.365 38.365 25.563 12.802 RESID 23 (C): H 8.956 8.956 8.751 0.205 RESID 24 (V): HA 4.497 4.497 4.443 0.054 RESID 24 (V): CB 34.899 34.899 33.175 1.724 RESID 24 (V): H 8.895 8.895 8.803 0.092 RESID 25 (P): HA 4.499 4.499 4.462 0.037 RESID 26 (L): HA 4.780 4.780 4.772 0.008 RESID 26 (L): CA 55.861 55.861 51.532 4.329 RESID 26 (L): CB 42.984 42.984 44.103 -1.119 RESID 26 (L): H 8.145 8.145 7.933 0.212 RESID 27 (P): HA 4.013 4.013 4.337 -0.324 RESID 27 (P): CA 64.112 64.112 63.636 0.476 RESID 27 (P): CB 31.664 31.664 29.908 1.756 RESID 28 (F): HA 4.187 4.187 4.555 -0.368 RESID 28 (F): CA 60.859 60.859 59.028 1.831 RESID 28 (F): CB 37.698 37.698 39.915 -2.217 RESID 28 (F): H 8.364 8.364 8.055 0.309 RESID 29 (L): HA 4.360 4.360 4.785 -0.425 RESID 29 (L): CA 55.572 55.572 54.768 0.804 RESID 29 (L): CB 44.027 44.027 43.674 0.353 RESID 29 (L): H 8.239 8.239 7.908 0.331 RESID 30 (G): CA 44.654 44.654 44.225 0.429 RESID 30 (G): H 7.976 7.976 7.758 0.218 RESID 31 (G): CA 46.129 46.129 43.991 2.138 RESID 31 (G): H 8.061 8.061 8.579 -0.518 RESID 32 (V): HA 4.835 4.835 5.272 -0.437 RESID 32 (V): CA 60.065 60.065 58.486 1.579 RESID 32 (V): CB 36.485 36.485 35.352 1.133 RESID 32 (V): H 8.601 8.601 8.733 -0.132 RESID 33 (C): HA 4.942 4.942 5.235 -0.293 RESID 33 (C): CA 56.391 56.391 58.751 -2.360 RESID 33 (C): CB 39.298 39.298 25.486 13.812 RESID 33 (C): H 7.979 7.979 8.378 -0.399 RESID 34 (A): HA 4.754 4.754 5.008 -0.254 RESID 34 (A): CA 51.829 51.829 50.255 1.573 RESID 34 (A): CB 22.603 22.603 21.754 0.849 RESID 34 (A): H 9.715 9.715 8.937 0.778 N HA C CA CB H RESID 3 (L): ----- -0.198 ----- 0.629 -1.278 0.380 RESID 4 (I): ----- -0.322 ----- 1.085 1.383 -0.420 RESID 5 (G): ----- ----- ----- -0.416 ----- 0.180 RESID 6 (Q): ----- 0.103 ----- -0.213 -0.562 0.649 RESID 7 (R): ----- -0.209 ----- -1.866 ----- -0.284 RESID 8 (C): ----- -0.579 ----- -2.620 17.630 -0.842 RESID 9 (D): ----- -0.553 ----- 0.183 -1.530 -0.147 RESID 10 (N): ----- -0.058 ----- -0.337 -0.437 0.242 RESID 11 (D): ----- -0.003 ----- -1.608 -2.138 0.468 RESID 12 (R): ----- -0.033 ----- -0.371 ----- -0.915 RESID 13 (G): ----- ----- ----- 0.213 ----- -0.157 RESID 14 (P): ----- -0.110 ----- ----- 1.749 ----- RESID 15 (R): ----- -0.152 ----- -0.855 ----- 0.165 RESID 16 (C): ----- -0.437 ----- -3.777 12.530 0.212 RESID 17 (C): ----- 0.189 ----- -5.466 12.120 1.316 RESID 18 (S): ----- 0.040 ----- -0.257 -0.052 0.193 RESID 19 (G): ----- ----- ----- 0.544 ----- 0.647 RESID 20 (Q): ----- -0.264 ----- -2.690 ----- -0.171 RESID 21 (G): ----- ----- ----- 0.325 ----- -0.660 RESID 22 (N): ----- 0.267 ----- -2.179 0.464 -0.091 RESID 23 (C): ----- 0.054 ----- -6.450 12.802 0.205 RESID 24 (V): ----- 0.054 ----- ----- 1.724 0.092 RESID 25 (P): ----- 0.037 ----- ----- ----- ----- RESID 26 (L): ----- 0.008 ----- 4.329 -1.119 0.212 RESID 27 (P): ----- -0.324 ----- 0.476 1.756 ----- RESID 28 (F): ----- -0.368 ----- 1.831 -2.217 0.309 RESID 29 (L): ----- -0.425 ----- 0.804 0.353 0.331 RESID 30 (G): ----- ----- ----- 0.429 ----- 0.218 RESID 31 (G): ----- ----- ----- 2.138 ----- -0.518 RESID 32 (V): ----- -0.437 ----- 1.579 1.133 -0.132 RESID 33 (C): ----- -0.293 ----- -2.360 13.812 -0.399 RESID 34 (A): ----- -0.254 ----- 1.573 0.849 0.778 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 39 Average Difference: 0.104 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.253 ppm Count: 30 Average Difference: 0.517 +/- 2.230 ppm DATA CS_STAT_INFO CB RMS: 6.737 ppm Count: 22 Average Difference: -3.171 +/- 6.084 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 30 Average Difference: -0.077 +/- 0.487 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.800 0.010 RESID 2 (V): CA 60.038 60.038 60.070 -0.032 RESID 2 (V): CB 34.424 34.424 34.358 0.067 RESID 2 (V): H 8.976 8.976 8.749 0.227 RESID 3 (L): HA 4.432 4.432 4.946 -0.514 RESID 3 (L): CA 53.139 53.139 52.454 0.685 RESID 3 (L): CB 42.658 42.658 43.449 -0.791 RESID 3 (L): H 7.973 7.973 7.799 0.174 RESID 4 (I): HA 3.493 3.493 3.909 -0.416 RESID 4 (I): CA 63.129 63.129 62.428 0.701 RESID 4 (I): CB 38.436 38.436 37.181 1.255 RESID 4 (I): H 8.340 8.340 8.306 0.034 RESID 5 (G): CA 44.749 44.749 44.818 -0.069 RESID 5 (G): H 9.146 9.146 9.277 -0.131 RESID 6 (Q): HA 4.492 4.492 4.430 0.062 RESID 6 (Q): CA 54.800 54.800 55.074 -0.274 RESID 6 (Q): CB 29.633 29.633 29.872 -0.239 RESID 6 (Q): H 8.233 8.233 7.657 0.576 RESID 7 (R): HA 4.783 4.783 4.680 0.103 RESID 7 (R): CA 54.161 54.161 55.994 -1.833 RESID 7 (R): H 8.123 8.123 8.437 -0.314 RESID 8 (C): HA 4.887 4.887 4.939 -0.052 RESID 8 (C): CA 52.945 52.945 56.548 -3.603 RESID 8 (C): CB 48.577 48.577 31.725 16.852 RESID 8 (C): H 8.013 8.013 9.013 -1.000 RESID 9 (D): HA 4.381 4.381 4.958 -0.577 RESID 9 (D): CA 54.266 54.266 53.181 1.085 RESID 9 (D): CB 43.113 43.113 44.431 -1.318 RESID 9 (D): H 8.432 8.432 8.624 -0.192 RESID 10 (N): HA 4.513 4.513 4.450 0.063 RESID 10 (N): CA 55.038 55.038 55.629 -0.591 RESID 10 (N): CB 38.176 38.176 38.608 -0.432 RESID 10 (N): H 9.082 9.082 8.855 0.227 RESID 11 (D): HA 4.664 4.664 4.683 -0.019 RESID 11 (D): CA 55.521 55.521 56.921 -1.400 RESID 11 (D): CB 39.457 39.457 41.500 -2.043 RESID 11 (D): H 8.418 8.418 7.899 0.519 RESID 12 (R): HA 4.321 4.321 4.260 0.061 RESID 12 (R): CA 55.928 55.928 56.617 -0.689 RESID 12 (R): H 8.191 8.191 8.944 -0.753 RESID 13 (G): CA 44.220 44.220 44.111 0.109 RESID 13 (G): H 7.410 7.410 7.699 -0.289 RESID 14 (P): HA 4.497 4.497 4.633 -0.136 RESID 14 (P): CB 34.666 34.666 33.194 1.472 RESID 15 (R): HA 4.413 4.413 4.656 -0.243 RESID 15 (R): CA 54.444 54.444 54.865 -0.421 RESID 15 (R): H 8.632 8.632 8.399 0.233 RESID 16 (C): HA 4.570 4.570 5.002 -0.432 RESID 16 (C): CA 55.690 55.690 59.594 -3.904 RESID 16 (C): CB 39.457 39.457 26.166 13.291 RESID 16 (C): H 8.968 8.968 8.666 0.302 RESID 17 (C): HA 4.564 4.564 4.471 0.093 RESID 17 (C): CA 53.495 53.495 59.267 -5.772 RESID 17 (C): CB 39.486 39.486 28.732 10.754 RESID 17 (C): H 10.147 10.147 8.877 1.270 RESID 18 (S): HA 4.219 4.219 4.184 0.035 RESID 18 (S): CA 60.065 60.065 59.830 0.235 RESID 18 (S): CB 62.259 62.259 62.239 0.020 RESID 18 (S): H 8.943 8.943 8.832 0.111 RESID 19 (G): CA 45.411 45.411 44.948 0.463 RESID 19 (G): H 8.946 8.946 8.462 0.484 RESID 20 (Q): HA 4.280 4.280 4.501 -0.221 RESID 20 (Q): CA 52.605 52.605 54.986 -2.381 RESID 20 (Q): H 7.902 7.902 8.162 -0.260 RESID 21 (G): CA 44.825 44.825 44.744 0.081 RESID 21 (G): H 7.685 7.685 7.976 -0.291 RESID 22 (N): HA 4.937 4.937 4.996 -0.059 RESID 22 (N): CA 50.833 50.833 52.327 -1.494 RESID 22 (N): CB 41.252 41.252 42.340 -1.088 RESID 22 (N): H 8.318 8.318 8.330 -0.012 RESID 23 (C): HA 4.671 4.671 4.560 0.111 RESID 23 (C): CA 51.888 51.888 59.004 -7.116 RESID 23 (C): CB 38.365 38.365 25.344 13.021 RESID 23 (C): H 8.956 8.956 8.776 0.180 RESID 24 (V): HA 4.497 4.497 4.547 -0.050 RESID 24 (V): CB 34.899 34.899 33.999 0.900 RESID 24 (V): H 8.895 8.895 9.158 -0.263 RESID 25 (P): HA 4.499 4.499 4.826 -0.327 RESID 26 (L): HA 4.780 4.780 4.839 -0.059 RESID 26 (L): CA 55.861 55.861 51.241 4.620 RESID 26 (L): CB 42.984 42.984 43.329 -0.345 RESID 26 (L): H 8.145 8.145 7.927 0.218 RESID 27 (P): HA 4.013 4.013 4.036 -0.023 RESID 27 (P): CA 64.112 64.112 65.856 -1.744 RESID 27 (P): CB 31.664 31.664 31.703 -0.039 RESID 28 (F): HA 4.187 4.187 4.556 -0.369 RESID 28 (F): CA 60.859 60.859 59.486 1.373 RESID 28 (F): CB 37.698 37.698 38.665 -0.967 RESID 28 (F): H 8.364 8.364 7.946 0.418 RESID 29 (L): HA 4.360 4.360 4.623 -0.263 RESID 29 (L): CA 55.572 55.572 55.062 0.510 RESID 29 (L): CB 44.027 44.027 41.592 2.436 RESID 29 (L): H 8.239 8.239 7.908 0.331 RESID 30 (G): CA 44.654 44.654 45.287 -0.633 RESID 30 (G): H 7.976 7.976 8.503 -0.527 RESID 31 (G): CA 46.129 46.129 45.164 0.965 RESID 31 (G): H 8.061 8.061 7.631 0.430 RESID 32 (V): HA 4.835 4.835 5.090 -0.255 RESID 32 (V): CA 60.065 60.065 58.437 1.628 RESID 32 (V): CB 36.485 36.485 35.595 0.890 RESID 32 (V): H 8.601 8.601 9.037 -0.437 RESID 33 (C): HA 4.942 4.942 4.666 0.276 RESID 33 (C): CA 56.391 56.391 59.084 -2.693 RESID 33 (C): CB 39.298 39.298 24.713 14.585 RESID 33 (C): H 7.979 7.979 8.621 -0.642 RESID 34 (A): HA 4.754 4.754 4.899 -0.145 RESID 34 (A): CA 51.829 51.829 50.929 0.900 RESID 34 (A): CB 22.603 22.603 22.514 0.089 RESID 34 (A): H 9.715 9.715 8.711 1.004 N HA C CA CB H RESID 3 (L): ----- -0.514 ----- 0.685 -0.791 0.174 RESID 4 (I): ----- -0.416 ----- 0.701 1.255 0.034 RESID 5 (G): ----- ----- ----- -0.069 ----- -0.131 RESID 6 (Q): ----- 0.062 ----- -0.274 -0.239 0.576 RESID 7 (R): ----- 0.103 ----- -1.833 ----- -0.314 RESID 8 (C): ----- -0.052 ----- -3.603 16.852 -1.000 RESID 9 (D): ----- -0.577 ----- 1.085 -1.318 -0.192 RESID 10 (N): ----- 0.063 ----- -0.591 -0.432 0.227 RESID 11 (D): ----- -0.019 ----- -1.400 -2.043 0.519 RESID 12 (R): ----- 0.061 ----- -0.689 ----- -0.753 RESID 13 (G): ----- ----- ----- 0.109 ----- -0.289 RESID 14 (P): ----- -0.136 ----- ----- 1.472 ----- RESID 15 (R): ----- -0.243 ----- -0.421 ----- 0.233 RESID 16 (C): ----- -0.432 ----- -3.904 13.291 0.302 RESID 17 (C): ----- 0.093 ----- -5.772 10.754 1.270 RESID 18 (S): ----- 0.035 ----- 0.235 0.020 0.111 RESID 19 (G): ----- ----- ----- 0.463 ----- 0.484 RESID 20 (Q): ----- -0.221 ----- -2.381 ----- -0.260 RESID 21 (G): ----- ----- ----- 0.081 ----- -0.291 RESID 22 (N): ----- -0.059 ----- -1.494 -1.088 -0.012 RESID 23 (C): ----- 0.111 ----- -7.116 13.021 0.180 RESID 24 (V): ----- -0.050 ----- ----- 0.900 -0.263 RESID 25 (P): ----- -0.327 ----- ----- ----- ----- RESID 26 (L): ----- -0.059 ----- 4.620 -0.345 0.218 RESID 27 (P): ----- -0.023 ----- -1.744 -0.039 ----- RESID 28 (F): ----- -0.369 ----- 1.373 -0.967 0.418 RESID 29 (L): ----- -0.263 ----- 0.510 2.436 0.331 RESID 30 (G): ----- ----- ----- -0.633 ----- -0.527 RESID 31 (G): ----- ----- ----- 0.965 ----- 0.430 RESID 32 (V): ----- -0.255 ----- 1.628 0.890 -0.437 RESID 33 (C): ----- 0.276 ----- -2.693 14.585 -0.642 RESID 34 (A): ----- -0.145 ----- 0.900 0.089 1.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 39 Average Difference: 0.064 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.363 ppm Count: 30 Average Difference: 0.710 +/- 2.292 ppm DATA CS_STAT_INFO CB RMS: 6.670 ppm Count: 22 Average Difference: -3.108 +/- 6.041 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 30 Average Difference: -0.054 +/- 0.495 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.810 4.810 4.631 0.179 RESID 2 (V): CA 60.038 60.038 60.188 -0.150 RESID 2 (V): CB 34.424 34.424 34.358 0.066 RESID 2 (V): H 8.976 8.976 8.810 0.166 RESID 3 (L): HA 4.432 4.432 4.523 -0.091 RESID 3 (L): CA 53.139 53.139 52.860 0.279 RESID 3 (L): CB 42.658 42.658 43.203 -0.544 RESID 3 (L): H 7.973 7.973 8.222 -0.249 RESID 4 (I): HA 3.493 3.493 3.840 -0.347 RESID 4 (I): CA 63.129 63.129 62.548 0.581 RESID 4 (I): CB 38.436 38.436 37.281 1.155 RESID 4 (I): H 8.340 8.340 8.452 -0.112 RESID 5 (G): CA 44.749 44.749 44.970 -0.221 RESID 5 (G): H 9.146 9.146 9.159 -0.013 RESID 6 (Q): HA 4.492 4.492 4.574 -0.082 RESID 6 (Q): CA 54.800 54.800 54.712 0.088 RESID 6 (Q): CB 29.633 29.633 30.269 -0.636 RESID 6 (Q): H 8.233 8.233 7.679 0.554 RESID 7 (R): HA 4.783 4.783 4.848 -0.065 RESID 7 (R): CA 54.161 54.161 55.532 -1.371 RESID 7 (R): H 8.123 8.123 8.450 -0.327 RESID 8 (C): HA 4.887 4.887 5.035 -0.148 RESID 8 (C): CA 52.945 52.945 57.030 -4.085 RESID 8 (C): CB 48.577 48.577 30.911 17.666 RESID 8 (C): H 8.013 8.013 8.660 -0.647 RESID 9 (D): HA 4.381 4.381 4.877 -0.496 RESID 9 (D): CA 54.266 54.266 53.406 0.860 RESID 9 (D): CB 43.113 43.113 43.974 -0.861 RESID 9 (D): H 8.432 8.432 8.713 -0.281 RESID 10 (N): HA 4.513 4.513 4.537 -0.024 RESID 10 (N): CA 55.038 55.038 55.036 0.001 RESID 10 (N): CB 38.176 38.176 38.901 -0.725 RESID 10 (N): H 9.082 9.082 8.778 0.304 RESID 11 (D): HA 4.664 4.664 4.708 -0.044 RESID 11 (D): CA 55.521 55.521 55.952 -0.431 RESID 11 (D): CB 39.457 39.457 41.747 -2.290 RESID 11 (D): H 8.418 8.418 8.137 0.281 RESID 12 (R): HA 4.321 4.321 4.573 -0.252 RESID 12 (R): CA 55.928 55.928 55.901 0.027 RESID 12 (R): H 8.191 8.191 8.945 -0.754 RESID 13 (G): CA 44.220 44.220 44.087 0.133 RESID 13 (G): H 7.410 7.410 7.710 -0.300 RESID 14 (P): HA 4.497 4.497 4.629 -0.132 RESID 14 (P): CB 34.666 34.666 32.954 1.712 RESID 15 (R): HA 4.413 4.413 4.652 -0.239 RESID 15 (R): CA 54.444 54.444 54.798 -0.354 RESID 15 (R): H 8.632 8.632 8.402 0.230 RESID 16 (C): HA 4.570 4.570 4.945 -0.375 RESID 16 (C): CA 55.690 55.690 59.627 -3.937 RESID 16 (C): CB 39.457 39.457 26.227 13.230 RESID 16 (C): H 8.968 8.968 8.639 0.329 RESID 17 (C): HA 4.564 4.564 4.518 0.046 RESID 17 (C): CA 53.495 53.495 59.170 -5.675 RESID 17 (C): CB 39.486 39.486 28.051 11.435 RESID 17 (C): H 10.147 10.147 8.980 1.167 RESID 18 (S): HA 4.219 4.219 4.204 0.015 RESID 18 (S): CA 60.065 60.065 59.760 0.305 RESID 18 (S): CB 62.259 62.259 62.336 -0.077 RESID 18 (S): H 8.943 8.943 8.677 0.266 RESID 19 (G): CA 45.411 45.411 45.180 0.231 RESID 19 (G): H 8.946 8.946 8.189 0.757 RESID 20 (Q): HA 4.280 4.280 4.595 -0.315 RESID 20 (Q): CA 52.605 52.605 54.974 -2.369 RESID 20 (Q): H 7.902 7.902 8.537 -0.635 RESID 21 (G): CA 44.825 44.825 44.572 0.253 RESID 21 (G): H 7.685 7.685 7.886 -0.201 RESID 22 (N): HA 4.937 4.937 5.004 -0.067 RESID 22 (N): CA 50.833 50.833 51.702 -0.869 RESID 22 (N): CB 41.252 41.252 42.381 -1.129 RESID 22 (N): H 8.318 8.318 8.304 0.014 RESID 23 (C): HA 4.671 4.671 4.640 0.031 RESID 23 (C): CA 51.888 51.888 58.783 -6.895 RESID 23 (C): CB 38.365 38.365 25.256 13.109 RESID 23 (C): H 8.956 8.956 8.634 0.322 RESID 24 (V): HA 4.497 4.497 4.446 0.051 RESID 24 (V): CB 34.899 34.899 33.141 1.758 RESID 24 (V): H 8.895 8.895 9.137 -0.242 RESID 25 (P): HA 4.499 4.499 5.129 -0.630 RESID 26 (L): HA 4.780 4.780 4.850 -0.070 RESID 26 (L): CA 55.861 55.861 51.729 4.132 RESID 26 (L): CB 42.984 42.984 42.684 0.300 RESID 26 (L): H 8.145 8.145 8.286 -0.141 RESID 27 (P): HA 4.013 4.013 4.112 -0.099 RESID 27 (P): CA 64.112 64.112 65.072 -0.960 RESID 27 (P): CB 31.664 31.664 31.674 -0.010 RESID 28 (F): HA 4.187 4.187 4.608 -0.421 RESID 28 (F): CA 60.859 60.859 58.487 2.372 RESID 28 (F): CB 37.698 37.698 39.450 -1.752 RESID 28 (F): H 8.364 8.364 7.611 0.753 RESID 29 (L): HA 4.360 4.360 4.498 -0.138 RESID 29 (L): CA 55.572 55.572 54.338 1.234 RESID 29 (L): CB 44.027 44.027 43.426 0.601 RESID 29 (L): H 8.239 8.239 7.663 0.576 RESID 30 (G): CA 44.654 44.654 44.955 -0.301 RESID 30 (G): H 7.976 7.976 8.532 -0.556 RESID 31 (G): CA 46.129 46.129 44.660 1.469 RESID 31 (G): H 8.061 8.061 7.913 0.148 RESID 32 (V): HA 4.835 4.835 5.104 -0.269 RESID 32 (V): CA 60.065 60.065 58.665 1.400 RESID 32 (V): CB 36.485 36.485 35.271 1.214 RESID 32 (V): H 8.601 8.601 8.929 -0.328 RESID 33 (C): HA 4.942 4.942 4.972 -0.030 RESID 33 (C): CA 56.391 56.391 59.073 -2.682 RESID 33 (C): CB 39.298 39.298 24.648 14.650 RESID 33 (C): H 7.979 7.979 8.588 -0.609 RESID 34 (A): HA 4.754 4.754 4.771 -0.017 RESID 34 (A): CA 51.829 51.829 51.055 0.774 RESID 34 (A): CB 22.603 22.603 22.340 0.263 RESID 34 (A): H 9.715 9.715 9.154 0.561 N HA C CA CB H RESID 3 (L): ----- -0.091 ----- 0.279 -0.544 -0.249 RESID 4 (I): ----- -0.347 ----- 0.581 1.155 -0.112 RESID 5 (G): ----- ----- ----- -0.221 ----- -0.013 RESID 6 (Q): ----- -0.082 ----- 0.088 -0.636 0.554 RESID 7 (R): ----- -0.065 ----- -1.371 ----- -0.327 RESID 8 (C): ----- -0.148 ----- -4.085 17.666 -0.647 RESID 9 (D): ----- -0.496 ----- 0.860 -0.861 -0.281 RESID 10 (N): ----- -0.024 ----- 0.001 -0.725 0.304 RESID 11 (D): ----- -0.044 ----- -0.431 -2.290 0.281 RESID 12 (R): ----- -0.252 ----- 0.027 ----- -0.754 RESID 13 (G): ----- ----- ----- 0.133 ----- -0.300 RESID 14 (P): ----- -0.132 ----- ----- 1.712 ----- RESID 15 (R): ----- -0.239 ----- -0.354 ----- 0.230 RESID 16 (C): ----- -0.375 ----- -3.937 13.230 0.329 RESID 17 (C): ----- 0.046 ----- -5.675 11.435 1.167 RESID 18 (S): ----- 0.015 ----- 0.305 -0.077 0.266 RESID 19 (G): ----- ----- ----- 0.231 ----- 0.757 RESID 20 (Q): ----- -0.315 ----- -2.369 ----- -0.635 RESID 21 (G): ----- ----- ----- 0.253 ----- -0.201 RESID 22 (N): ----- -0.067 ----- -0.869 -1.129 0.014 RESID 23 (C): ----- 0.031 ----- -6.895 13.109 0.322 RESID 24 (V): ----- 0.051 ----- ----- 1.758 -0.242 RESID 25 (P): ----- -0.630 ----- ----- ----- ----- RESID 26 (L): ----- -0.070 ----- 4.132 0.300 -0.141 RESID 27 (P): ----- -0.099 ----- -0.960 -0.010 ----- RESID 28 (F): ----- -0.421 ----- 2.372 -1.752 0.753 RESID 29 (L): ----- -0.138 ----- 1.234 0.601 0.576 RESID 30 (G): ----- ----- ----- -0.301 ----- -0.556 RESID 31 (G): ----- ----- ----- 1.469 ----- 0.148 RESID 32 (V): ----- -0.269 ----- 1.400 1.214 -0.328 RESID 33 (C): ----- -0.030 ----- -2.682 14.650 -0.609 RESID 34 (A): ----- -0.017 ----- 0.774 0.263 0.561 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 39 Average Difference: 0.089 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.303 ppm Count: 30 Average Difference: 0.539 +/- 2.277 ppm DATA CS_STAT_INFO CB RMS: 6.827 ppm Count: 22 Average Difference: -3.143 +/- 6.203 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 30 Average Difference: -0.034 +/- 0.478 ppm