For BMRB entry 19205: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.399 2.112 RESID 2 (C): HA 4.873 4.873 4.833 0.040 RESID 2 (C): CA 53.145 53.145 55.270 -2.125 RESID 2 (C): CB 41.921 41.921 26.867 15.054 RESID 2 (C): H 8.866 8.866 8.614 0.252 RESID 3 (P): HA 4.298 4.298 4.199 0.099 RESID 3 (P): C 176.294 176.294 175.518 0.776 RESID 3 (P): CA 63.774 63.774 63.048 0.726 RESID 3 (P): CB 31.891 31.891 30.284 1.607 RESID 4 (Q): N 118.141 118.141 117.913 0.228 RESID 4 (Q): HA 3.894 3.894 4.654 -0.760 RESID 4 (Q): C 176.143 176.143 175.162 0.981 RESID 4 (Q): CA 56.173 56.173 55.312 0.861 RESID 4 (Q): CB 29.568 29.568 30.765 -1.197 RESID 4 (Q): H 7.648 7.648 8.298 -0.650 RESID 5 (G): N 108.656 108.656 107.008 1.648 RESID 5 (G): C 173.733 173.733 173.746 -0.013 RESID 5 (G): CA 45.257 45.257 45.780 -0.523 RESID 5 (G): H 7.759 7.759 7.901 -0.142 RESID 6 (R): N 119.446 119.446 120.543 -1.097 RESID 6 (R): HA 4.389 4.389 4.852 -0.463 RESID 6 (R): C 176.780 176.780 178.060 -1.280 RESID 6 (R): CA 55.538 55.538 53.797 1.741 RESID 6 (R): CB 31.543 31.543 31.652 -0.109 RESID 6 (R): H 7.865 7.865 8.147 -0.282 RESID 7 (G): N 109.318 109.318 109.918 -0.600 RESID 7 (G): C 174.275 174.275 174.877 -0.602 RESID 7 (G): CA 46.020 46.020 47.247 -1.227 RESID 7 (G): H 8.529 8.529 8.598 -0.069 RESID 8 (D): N 121.036 121.036 120.143 0.893 RESID 8 (D): HA 4.555 4.555 4.734 -0.179 RESID 8 (D): C 175.562 175.562 174.716 0.846 RESID 8 (D): CA 53.748 53.748 53.555 0.193 RESID 8 (D): CB 40.059 40.059 40.826 -0.767 RESID 8 (D): H 8.414 8.414 8.674 -0.260 RESID 9 (W): N 121.704 121.704 122.662 -0.958 RESID 9 (W): HA 4.493 4.493 4.802 -0.309 RESID 9 (W): C 175.498 175.498 174.842 0.656 RESID 9 (W): CA 57.094 57.094 55.792 1.302 RESID 9 (W): CB 29.809 29.809 29.054 0.755 RESID 9 (W): H 7.814 7.814 7.595 0.219 RESID 10 (A): N 128.588 128.588 127.566 1.022 RESID 10 (A): HA 4.413 4.413 4.414 -0.001 RESID 10 (A): CA 50.270 50.270 50.711 -0.441 RESID 10 (A): CB 18.115 18.115 18.537 -0.422 RESID 10 (A): H 8.163 8.163 8.031 0.132 RESID 11 (P): HA 4.331 4.331 4.936 -0.605 RESID 11 (P): C 176.753 176.753 176.748 0.005 RESID 11 (P): CA 62.996 62.996 62.101 0.895 RESID 11 (P): CB 32.445 32.445 32.364 0.081 RESID 12 (T): N 119.798 119.798 117.926 1.872 RESID 12 (T): HA 4.512 4.512 4.726 -0.214 RESID 12 (T): C 173.572 173.572 174.697 -1.125 RESID 12 (T): CA 62.099 62.099 62.019 0.080 RESID 12 (T): CB 71.060 71.060 70.240 0.820 RESID 12 (T): H 9.006 9.006 8.603 0.403 RESID 13 (S): N 123.494 123.494 122.423 1.071 RESID 13 (S): HA 4.539 4.539 4.545 -0.006 RESID 13 (S): C 172.953 172.953 174.620 -1.667 RESID 13 (S): CA 58.421 58.421 58.430 -0.009 RESID 13 (S): CB 63.844 63.844 62.941 0.903 RESID 13 (S): H 8.805 8.805 8.795 0.010 RESID 14 (C): N 116.548 116.548 120.435 -3.887 RESID 14 (C): HA 4.940 4.940 4.822 0.118 RESID 14 (C): C 172.746 172.746 173.838 -1.092 RESID 14 (C): CA 53.806 53.806 56.806 -3.000 RESID 14 (C): CB 47.605 47.605 31.917 15.688 RESID 14 (C): H 8.265 8.265 8.279 -0.014 RESID 15 (S): N 113.958 113.958 114.383 -0.425 RESID 15 (S): HA 4.531 4.531 4.667 -0.136 RESID 15 (S): C 173.205 173.205 173.855 -0.650 RESID 15 (S): CA 58.826 58.826 58.809 0.017 RESID 15 (S): CB 65.097 65.097 65.138 -0.040 RESID 15 (S): H 9.497 9.497 9.246 0.251 RESID 16 (Q): N 118.516 118.516 119.258 -0.742 RESID 16 (Q): HA 4.744 4.744 4.742 0.002 RESID 16 (Q): C 176.335 176.335 174.561 1.774 RESID 16 (Q): CA 53.941 53.941 54.719 -0.778 RESID 16 (Q): CB 31.323 31.323 30.821 0.502 RESID 16 (Q): H 8.049 8.049 7.987 0.062 RESID 17 (D): N 124.190 124.190 121.905 2.285 RESID 17 (D): HA 4.109 4.109 4.445 -0.336 RESID 17 (D): C 178.349 178.349 178.073 0.276 RESID 17 (D): CA 58.947 58.947 57.335 1.612 RESID 17 (D): CB 39.523 39.523 40.455 -0.931 RESID 17 (D): H 9.208 9.208 8.833 0.375 RESID 18 (S): N 112.259 112.259 112.788 -0.529 RESID 18 (S): HA 4.228 4.228 4.229 -0.001 RESID 18 (S): C 175.037 175.037 175.351 -0.314 RESID 18 (S): CA 60.093 60.093 59.800 0.293 RESID 18 (S): CB 62.134 62.134 63.032 -0.898 RESID 18 (S): H 8.371 8.371 8.257 0.114 RESID 19 (D): N 120.750 120.750 120.069 0.681 RESID 19 (D): HA 4.591 4.591 4.698 -0.107 RESID 19 (D): C 175.958 175.958 176.432 -0.474 RESID 19 (D): CA 55.885 55.885 54.846 1.039 RESID 19 (D): CB 42.022 42.022 41.000 1.022 RESID 19 (D): H 7.697 7.697 7.738 -0.041 RESID 20 (C): N 118.125 118.125 117.289 0.836 RESID 20 (C): HA 4.977 4.977 4.674 0.303 RESID 20 (C): C 174.152 174.152 174.543 -0.391 RESID 20 (C): CA 51.981 51.981 57.671 -5.690 RESID 20 (C): CB 39.974 39.974 29.718 10.256 RESID 20 (C): H 7.947 7.947 7.654 0.293 RESID 21 (L): N 121.658 121.658 121.383 0.275 RESID 21 (L): HA 4.167 4.167 4.351 -0.184 RESID 21 (L): C 176.589 176.589 177.594 -1.005 RESID 21 (L): CA 54.886 54.886 54.553 0.333 RESID 21 (L): CB 42.923 42.923 42.713 0.210 RESID 21 (L): H 8.522 8.522 8.426 0.096 RESID 22 (A): N 121.907 121.907 122.908 -1.001 RESID 22 (A): HA 4.072 4.072 4.171 -0.099 RESID 22 (A): C 178.382 178.382 178.568 -0.186 RESID 22 (A): CA 53.965 53.965 53.565 0.400 RESID 22 (A): CB 17.944 17.944 18.369 -0.425 RESID 22 (A): H 8.104 8.104 8.436 -0.332 RESID 23 (G): N 110.790 110.790 111.367 -0.577 RESID 23 (G): C 174.553 174.553 174.596 -0.043 RESID 23 (G): CA 44.621 44.621 44.868 -0.247 RESID 23 (G): H 8.644 8.644 8.633 0.011 RESID 24 (C): N 119.431 119.431 120.082 -0.651 RESID 24 (C): HA 4.850 4.850 5.092 -0.242 RESID 24 (C): C 172.768 172.768 174.309 -1.541 RESID 24 (C): CA 54.902 54.902 58.732 -3.830 RESID 24 (C): CB 46.168 46.168 29.696 16.472 RESID 24 (C): H 8.491 8.491 7.625 0.866 RESID 25 (V): N 115.469 115.469 117.248 -1.779 RESID 25 (V): HA 4.367 4.367 4.636 -0.269 RESID 25 (V): C 175.161 175.161 173.884 1.277 RESID 25 (V): CA 59.327 59.327 59.309 0.019 RESID 25 (V): CB 35.035 35.035 34.360 0.675 RESID 25 (V): H 9.324 9.324 9.055 0.269 RESID 26 (C): N 123.350 123.350 121.391 1.959 RESID 26 (C): HA 4.810 4.810 4.907 -0.097 RESID 26 (C): C 174.891 174.891 176.082 -1.191 RESID 26 (C): CA 55.199 55.199 58.777 -3.578 RESID 26 (C): CB 38.260 38.260 25.617 12.643 RESID 26 (C): H 9.346 9.346 8.857 0.489 RESID 27 (G): N 117.742 117.742 116.695 1.047 RESID 27 (G): CA 45.458 45.458 44.206 1.252 RESID 27 (G): H 8.259 8.259 9.080 -0.821 RESID 28 (P): HA 4.370 4.370 4.426 -0.056 RESID 28 (P): C 176.720 176.720 176.762 -0.042 RESID 28 (P): CA 64.486 64.486 64.450 0.036 RESID 28 (P): CB 31.553 31.553 31.651 -0.098 RESID 29 (N): N 114.300 114.300 116.212 -1.912 RESID 29 (N): HA 4.649 4.649 4.687 -0.038 RESID 29 (N): C 175.490 175.490 176.400 -0.910 RESID 29 (N): CA 52.335 52.335 52.816 -0.481 RESID 29 (N): CB 37.566 37.566 37.505 0.061 RESID 29 (N): H 8.061 8.061 8.184 -0.123 RESID 30 (G): N 107.086 107.086 107.280 -0.194 RESID 30 (G): C 173.758 173.758 173.011 0.747 RESID 30 (G): CA 46.312 46.312 45.369 0.943 RESID 30 (G): H 8.294 8.294 7.913 0.381 RESID 31 (F): N 115.129 115.129 118.362 -3.233 RESID 31 (F): HA 5.350 5.350 5.361 -0.011 RESID 31 (F): C 176.773 176.773 175.028 1.745 RESID 31 (F): CA 56.410 56.410 55.844 0.566 RESID 31 (F): CB 42.474 42.474 42.749 -0.275 RESID 31 (F): H 7.167 7.167 8.194 -1.027 RESID 32 (C): N 123.123 123.123 120.480 2.643 RESID 32 (C): HA 5.099 5.099 5.222 -0.123 RESID 32 (C): C 175.875 175.875 175.825 0.050 RESID 32 (C): CA 55.430 55.430 59.129 -3.699 RESID 32 (C): CB 42.087 42.087 26.702 15.385 RESID 32 (C): H 8.708 8.708 8.926 -0.218 N HA C CA CB H RESID 3 (P): ----- 0.099 0.776 0.726 1.607 ----- RESID 4 (Q): 0.228 -0.760 0.981 0.861 -1.197 -0.650 RESID 5 (G): 1.648 ----- -0.013 -0.523 ----- -0.142 RESID 6 (R): -1.097 -0.463 -1.280 1.741 -0.109 -0.282 RESID 7 (G): -0.600 ----- -0.602 -1.227 ----- -0.069 RESID 8 (D): 0.893 -0.179 0.846 0.193 -0.767 -0.260 RESID 9 (W): -0.958 -0.309 0.656 1.302 0.755 0.219 RESID 10 (A): 1.022 -0.001 ----- -0.441 -0.422 0.132 RESID 11 (P): ----- -0.605 0.005 0.895 0.081 ----- RESID 12 (T): 1.872 -0.214 -1.125 0.080 0.820 0.403 RESID 13 (S): 1.071 -0.006 -1.667 -0.009 0.903 0.010 RESID 14 (C): -3.887 0.118 -1.092 -3.000 15.688 -0.014 RESID 15 (S): -0.425 -0.136 -0.650 0.017 -0.040 0.251 RESID 16 (Q): -0.742 0.002 1.774 -0.778 0.502 0.062 RESID 17 (D): 2.285 -0.336 0.276 1.612 -0.931 0.375 RESID 18 (S): -0.529 -0.001 -0.314 0.293 -0.898 0.114 RESID 19 (D): 0.681 -0.107 -0.474 1.039 1.022 -0.041 RESID 20 (C): 0.836 0.303 -0.391 -5.690 10.256 0.293 RESID 21 (L): 0.275 -0.184 -1.005 0.333 0.210 0.096 RESID 22 (A): -1.001 -0.099 -0.186 0.400 -0.425 -0.332 RESID 23 (G): -0.577 ----- -0.043 -0.247 ----- 0.011 RESID 24 (C): -0.651 -0.242 -1.541 -3.830 16.472 0.866 RESID 25 (V): -1.779 -0.269 1.277 0.019 0.675 0.269 RESID 26 (C): 1.959 -0.097 -1.191 -3.578 12.643 0.489 RESID 27 (G): 1.047 ----- ----- 1.252 ----- -0.821 RESID 28 (P): ----- -0.056 -0.042 0.036 -0.098 ----- RESID 29 (N): -1.912 -0.038 -0.910 -0.481 0.061 -0.123 RESID 30 (G): -0.194 ----- 0.747 0.943 ----- 0.381 RESID 31 (F): -3.233 -0.011 1.745 0.566 -0.275 -1.027 RESID 32 (C): 2.643 -0.123 0.050 -3.699 15.385 -0.218 DATA CS_STAT_INFO N RMS: 1.579 ppm Count: 28 Average Difference: -0.035 +/- 1.607 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 36 Average Difference: 0.085 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 28 Average Difference: 0.121 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 31 Average Difference: 0.430 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 6.952 ppm Count: 26 Average Difference: -3.345 +/- 6.214 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 28 Average Difference: -0.009 +/- 0.400 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 116.761 3.750 RESID 2 (C): HA 4.873 4.873 4.997 -0.124 RESID 2 (C): CA 53.145 53.145 57.012 -3.867 RESID 2 (C): CB 41.921 41.921 28.956 12.965 RESID 2 (C): H 8.866 8.866 8.144 0.722 RESID 3 (P): HA 4.298 4.298 4.260 0.038 RESID 3 (P): C 176.294 176.294 175.559 0.735 RESID 3 (P): CA 63.774 63.774 63.163 0.611 RESID 3 (P): CB 31.891 31.891 30.382 1.509 RESID 4 (Q): N 118.141 118.141 117.674 0.467 RESID 4 (Q): HA 3.894 3.894 4.653 -0.759 RESID 4 (Q): C 176.143 176.143 175.149 0.994 RESID 4 (Q): CA 56.173 56.173 55.426 0.747 RESID 4 (Q): CB 29.568 29.568 31.047 -1.479 RESID 4 (Q): H 7.648 7.648 8.309 -0.661 RESID 5 (G): N 108.656 108.656 107.269 1.387 RESID 5 (G): C 173.733 173.733 173.646 0.087 RESID 5 (G): CA 45.257 45.257 45.849 -0.592 RESID 5 (G): H 7.759 7.759 7.662 0.097 RESID 6 (R): N 119.446 119.446 120.679 -1.233 RESID 6 (R): HA 4.389 4.389 4.885 -0.496 RESID 6 (R): C 176.780 176.780 177.114 -0.334 RESID 6 (R): CA 55.538 55.538 53.289 2.249 RESID 6 (R): CB 31.543 31.543 31.197 0.346 RESID 6 (R): H 7.865 7.865 8.141 -0.276 RESID 7 (G): N 109.318 109.318 109.321 -0.003 RESID 7 (G): C 174.275 174.275 174.846 -0.571 RESID 7 (G): CA 46.020 46.020 46.526 -0.506 RESID 7 (G): H 8.529 8.529 8.542 -0.013 RESID 8 (D): N 121.036 121.036 119.496 1.540 RESID 8 (D): HA 4.555 4.555 4.653 -0.098 RESID 8 (D): C 175.562 175.562 176.286 -0.724 RESID 8 (D): CA 53.748 53.748 54.239 -0.491 RESID 8 (D): CB 40.059 40.059 40.792 -0.733 RESID 8 (D): H 8.414 8.414 8.645 -0.231 RESID 9 (W): N 121.704 121.704 121.750 -0.046 RESID 9 (W): HA 4.493 4.493 4.664 -0.171 RESID 9 (W): C 175.498 175.498 175.098 0.400 RESID 9 (W): CA 57.094 57.094 55.708 1.386 RESID 9 (W): CB 29.809 29.809 28.281 1.528 RESID 9 (W): H 7.814 7.814 8.056 -0.242 RESID 10 (A): N 128.588 128.588 128.106 0.482 RESID 10 (A): HA 4.413 4.413 4.438 -0.025 RESID 10 (A): CA 50.270 50.270 50.578 -0.308 RESID 10 (A): CB 18.115 18.115 18.615 -0.500 RESID 10 (A): H 8.163 8.163 7.774 0.389 RESID 11 (P): HA 4.331 4.331 4.859 -0.528 RESID 11 (P): C 176.753 176.753 176.556 0.197 RESID 11 (P): CA 62.996 62.996 62.184 0.811 RESID 11 (P): CB 32.445 32.445 32.424 0.021 RESID 12 (T): N 119.798 119.798 118.239 1.559 RESID 12 (T): HA 4.512 4.512 4.695 -0.183 RESID 12 (T): C 173.572 173.572 174.678 -1.106 RESID 12 (T): CA 62.099 62.099 61.733 0.366 RESID 12 (T): CB 71.060 71.060 70.064 0.996 RESID 12 (T): H 9.006 9.006 8.923 0.083 RESID 13 (S): N 123.494 123.494 122.429 1.065 RESID 13 (S): HA 4.539 4.539 4.563 -0.024 RESID 13 (S): C 172.953 172.953 174.421 -1.468 RESID 13 (S): CA 58.421 58.421 58.309 0.112 RESID 13 (S): CB 63.844 63.844 63.145 0.699 RESID 13 (S): H 8.805 8.805 8.765 0.040 RESID 14 (C): N 116.548 116.548 119.026 -2.478 RESID 14 (C): HA 4.940 4.940 4.981 -0.041 RESID 14 (C): C 172.746 172.746 173.607 -0.861 RESID 14 (C): CA 53.806 53.806 57.196 -3.390 RESID 14 (C): CB 47.605 47.605 31.645 15.960 RESID 14 (C): H 8.265 8.265 8.403 -0.138 RESID 15 (S): N 113.958 113.958 114.479 -0.521 RESID 15 (S): HA 4.531 4.531 4.616 -0.085 RESID 15 (S): C 173.205 173.205 173.671 -0.466 RESID 15 (S): CA 58.826 58.826 58.438 0.388 RESID 15 (S): CB 65.097 65.097 64.511 0.586 RESID 15 (S): H 9.497 9.497 9.112 0.385 RESID 16 (Q): N 118.516 118.516 118.840 -0.324 RESID 16 (Q): HA 4.744 4.744 4.705 0.039 RESID 16 (Q): C 176.335 176.335 174.484 1.851 RESID 16 (Q): CA 53.941 53.941 54.808 -0.867 RESID 16 (Q): CB 31.323 31.323 30.775 0.548 RESID 16 (Q): H 8.049 8.049 7.695 0.354 RESID 17 (D): N 124.190 124.190 122.055 2.135 RESID 17 (D): HA 4.109 4.109 4.440 -0.331 RESID 17 (D): C 178.349 178.349 178.302 0.047 RESID 17 (D): CA 58.947 58.947 56.918 2.029 RESID 17 (D): CB 39.523 39.523 40.431 -0.909 RESID 17 (D): H 9.208 9.208 8.878 0.330 RESID 18 (S): N 112.259 112.259 112.707 -0.448 RESID 18 (S): HA 4.228 4.228 4.245 -0.017 RESID 18 (S): C 175.037 175.037 175.182 -0.145 RESID 18 (S): CA 60.093 60.093 59.756 0.337 RESID 18 (S): CB 62.134 62.134 62.998 -0.864 RESID 18 (S): H 8.371 8.371 8.125 0.246 RESID 19 (D): N 120.750 120.750 120.586 0.164 RESID 19 (D): HA 4.591 4.591 4.661 -0.070 RESID 19 (D): C 175.958 175.958 176.405 -0.447 RESID 19 (D): CA 55.885 55.885 55.060 0.825 RESID 19 (D): CB 42.022 42.022 41.170 0.852 RESID 19 (D): H 7.697 7.697 7.714 -0.017 RESID 20 (C): N 118.125 118.125 116.564 1.561 RESID 20 (C): HA 4.977 4.977 4.643 0.334 RESID 20 (C): C 174.152 174.152 175.043 -0.891 RESID 20 (C): CA 51.981 51.981 58.402 -6.421 RESID 20 (C): CB 39.974 39.974 29.428 10.546 RESID 20 (C): H 7.947 7.947 7.590 0.357 RESID 21 (L): N 121.658 121.658 121.607 0.051 RESID 21 (L): HA 4.167 4.167 4.347 -0.180 RESID 21 (L): C 176.589 176.589 177.415 -0.826 RESID 21 (L): CA 54.886 54.886 54.495 0.391 RESID 21 (L): CB 42.923 42.923 42.732 0.191 RESID 21 (L): H 8.522 8.522 8.401 0.121 RESID 22 (A): N 121.907 121.907 122.838 -0.931 RESID 22 (A): HA 4.072 4.072 4.203 -0.131 RESID 22 (A): C 178.382 178.382 178.550 -0.168 RESID 22 (A): CA 53.965 53.965 53.368 0.597 RESID 22 (A): CB 17.944 17.944 18.458 -0.514 RESID 22 (A): H 8.104 8.104 8.414 -0.310 RESID 23 (G): N 110.790 110.790 111.726 -0.936 RESID 23 (G): C 174.553 174.553 174.332 0.221 RESID 23 (G): CA 44.621 44.621 44.854 -0.233 RESID 23 (G): H 8.644 8.644 8.727 -0.083 RESID 24 (C): N 119.431 119.431 118.117 1.314 RESID 24 (C): HA 4.850 4.850 5.168 -0.318 RESID 24 (C): C 172.768 172.768 173.862 -1.094 RESID 24 (C): CA 54.902 54.902 57.948 -3.046 RESID 24 (C): CB 46.168 46.168 30.428 15.740 RESID 24 (C): H 8.491 8.491 7.597 0.894 RESID 25 (V): N 115.469 115.469 116.191 -0.722 RESID 25 (V): HA 4.367 4.367 4.668 -0.301 RESID 25 (V): C 175.161 175.161 173.657 1.504 RESID 25 (V): CA 59.327 59.327 58.919 0.408 RESID 25 (V): CB 35.035 35.035 34.224 0.811 RESID 25 (V): H 9.324 9.324 9.141 0.183 RESID 26 (C): N 123.350 123.350 120.471 2.879 RESID 26 (C): HA 4.810 4.810 4.755 0.055 RESID 26 (C): C 174.891 174.891 175.822 -0.931 RESID 26 (C): CA 55.199 55.199 58.785 -3.586 RESID 26 (C): CB 38.260 38.260 26.093 12.167 RESID 26 (C): H 9.346 9.346 8.879 0.467 RESID 27 (G): N 117.742 117.742 116.336 1.406 RESID 27 (G): CA 45.458 45.458 44.087 1.371 RESID 27 (G): H 8.259 8.259 8.980 -0.721 RESID 28 (P): HA 4.370 4.370 4.448 -0.078 RESID 28 (P): C 176.720 176.720 176.805 -0.085 RESID 28 (P): CA 64.486 64.486 64.428 0.058 RESID 28 (P): CB 31.553 31.553 31.676 -0.123 RESID 29 (N): N 114.300 114.300 116.435 -2.135 RESID 29 (N): HA 4.649 4.649 4.673 -0.024 RESID 29 (N): C 175.490 175.490 176.446 -0.956 RESID 29 (N): CA 52.335 52.335 52.933 -0.598 RESID 29 (N): CB 37.566 37.566 37.574 -0.008 RESID 29 (N): H 8.061 8.061 8.235 -0.174 RESID 30 (G): N 107.086 107.086 107.107 -0.021 RESID 30 (G): C 173.758 173.758 172.947 0.811 RESID 30 (G): CA 46.312 46.312 45.204 1.108 RESID 30 (G): H 8.294 8.294 7.926 0.368 RESID 31 (F): N 115.129 115.129 118.581 -3.452 RESID 31 (F): HA 5.350 5.350 5.318 0.032 RESID 31 (F): C 176.773 176.773 175.306 1.467 RESID 31 (F): CA 56.410 56.410 55.954 0.456 RESID 31 (F): CB 42.474 42.474 42.525 -0.051 RESID 31 (F): H 7.167 7.167 8.256 -1.089 RESID 32 (C): N 123.123 123.123 120.616 2.507 RESID 32 (C): HA 5.099 5.099 5.171 -0.072 RESID 32 (C): C 175.875 175.875 175.875 0.000 RESID 32 (C): CA 55.430 55.430 59.375 -3.945 RESID 32 (C): CB 42.087 42.087 26.593 15.494 RESID 32 (C): H 8.708 8.708 8.924 -0.216 N HA C CA CB H RESID 3 (P): ----- 0.038 0.735 0.611 1.509 ----- RESID 4 (Q): 0.467 -0.759 0.994 0.747 -1.479 -0.661 RESID 5 (G): 1.387 ----- 0.087 -0.592 ----- 0.097 RESID 6 (R): -1.233 -0.496 -0.334 2.249 0.346 -0.276 RESID 7 (G): -0.003 ----- -0.571 -0.506 ----- -0.013 RESID 8 (D): 1.540 -0.098 -0.724 -0.491 -0.733 -0.231 RESID 9 (W): -0.046 -0.171 0.400 1.386 1.528 -0.242 RESID 10 (A): 0.482 -0.025 ----- -0.308 -0.500 0.389 RESID 11 (P): ----- -0.528 0.197 0.811 0.021 ----- RESID 12 (T): 1.559 -0.183 -1.106 0.366 0.996 0.083 RESID 13 (S): 1.065 -0.024 -1.468 0.112 0.699 0.040 RESID 14 (C): -2.478 -0.041 -0.861 -3.390 15.960 -0.138 RESID 15 (S): -0.521 -0.085 -0.466 0.388 0.586 0.385 RESID 16 (Q): -0.324 0.039 1.851 -0.867 0.548 0.354 RESID 17 (D): 2.135 -0.331 0.047 2.029 -0.909 0.330 RESID 18 (S): -0.448 -0.017 -0.145 0.337 -0.864 0.246 RESID 19 (D): 0.164 -0.070 -0.447 0.825 0.852 -0.017 RESID 20 (C): 1.561 0.334 -0.891 -6.421 10.546 0.357 RESID 21 (L): 0.051 -0.180 -0.826 0.391 0.191 0.121 RESID 22 (A): -0.931 -0.131 -0.168 0.597 -0.514 -0.310 RESID 23 (G): -0.936 ----- 0.221 -0.233 ----- -0.083 RESID 24 (C): 1.314 -0.318 -1.094 -3.046 15.740 0.894 RESID 25 (V): -0.722 -0.301 1.504 0.408 0.811 0.183 RESID 26 (C): 2.879 0.055 -0.931 -3.586 12.167 0.467 RESID 27 (G): 1.406 ----- ----- 1.371 ----- -0.721 RESID 28 (P): ----- -0.078 -0.085 0.058 -0.123 ----- RESID 29 (N): -2.135 -0.024 -0.956 -0.598 -0.008 -0.174 RESID 30 (G): -0.021 ----- 0.811 1.108 ----- 0.368 RESID 31 (F): -3.452 0.032 1.467 0.456 -0.051 -1.089 RESID 32 (C): 2.507 -0.072 0.000 -3.945 15.494 -0.216 DATA CS_STAT_INFO N RMS: 1.633 ppm Count: 28 Average Difference: -0.322 +/- 1.630 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 36 Average Difference: 0.098 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 28 Average Difference: 0.099 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 2.010 ppm Count: 31 Average Difference: 0.439 +/- 1.994 ppm DATA CS_STAT_INFO CB RMS: 6.745 ppm Count: 26 Average Difference: -3.299 +/- 6.000 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 28 Average Difference: -0.031 +/- 0.429 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.203 2.308 RESID 2 (C): HA 4.873 4.873 4.881 -0.008 RESID 2 (C): CA 53.145 53.145 55.122 -1.977 RESID 2 (C): CB 41.921 41.921 26.997 14.925 RESID 2 (C): H 8.866 8.866 8.639 0.227 RESID 3 (P): HA 4.298 4.298 4.192 0.106 RESID 3 (P): C 176.294 176.294 175.500 0.794 RESID 3 (P): CA 63.774 63.774 62.986 0.787 RESID 3 (P): CB 31.891 31.891 30.104 1.787 RESID 4 (Q): N 118.141 118.141 117.369 0.772 RESID 4 (Q): HA 3.894 3.894 4.654 -0.760 RESID 4 (Q): C 176.143 176.143 175.676 0.467 RESID 4 (Q): CA 56.173 56.173 55.593 0.580 RESID 4 (Q): CB 29.568 29.568 31.070 -1.502 RESID 4 (Q): H 7.648 7.648 8.240 -0.592 RESID 5 (G): N 108.656 108.656 107.116 1.540 RESID 5 (G): C 173.733 173.733 173.756 -0.023 RESID 5 (G): CA 45.257 45.257 45.607 -0.350 RESID 5 (G): H 7.759 7.759 7.648 0.111 RESID 6 (R): N 119.446 119.446 120.404 -0.958 RESID 6 (R): HA 4.389 4.389 4.842 -0.453 RESID 6 (R): C 176.780 176.780 177.876 -1.096 RESID 6 (R): CA 55.538 55.538 53.583 1.955 RESID 6 (R): CB 31.543 31.543 31.727 -0.184 RESID 6 (R): H 7.865 7.865 7.948 -0.083 RESID 7 (G): N 109.318 109.318 110.558 -1.240 RESID 7 (G): C 174.275 174.275 174.499 -0.224 RESID 7 (G): CA 46.020 46.020 46.974 -0.954 RESID 7 (G): H 8.529 8.529 8.633 -0.104 RESID 8 (D): N 121.036 121.036 119.823 1.213 RESID 8 (D): HA 4.555 4.555 4.699 -0.144 RESID 8 (D): C 175.562 175.562 174.994 0.568 RESID 8 (D): CA 53.748 53.748 54.109 -0.361 RESID 8 (D): CB 40.059 40.059 40.526 -0.467 RESID 8 (D): H 8.414 8.414 8.724 -0.310 RESID 9 (W): N 121.704 121.704 122.746 -1.042 RESID 9 (W): HA 4.493 4.493 4.786 -0.293 RESID 9 (W): C 175.498 175.498 174.649 0.849 RESID 9 (W): CA 57.094 57.094 55.921 1.173 RESID 9 (W): CB 29.809 29.809 29.675 0.134 RESID 9 (W): H 7.814 7.814 7.700 0.114 RESID 10 (A): N 128.588 128.588 127.872 0.716 RESID 10 (A): HA 4.413 4.413 4.405 0.008 RESID 10 (A): CA 50.270 50.270 50.709 -0.439 RESID 10 (A): CB 18.115 18.115 18.576 -0.461 RESID 10 (A): H 8.163 8.163 8.303 -0.140 RESID 11 (P): HA 4.331 4.331 4.935 -0.604 RESID 11 (P): C 176.753 176.753 176.660 0.093 RESID 11 (P): CA 62.996 62.996 62.100 0.896 RESID 11 (P): CB 32.445 32.445 32.527 -0.082 RESID 12 (T): N 119.798 119.798 117.869 1.929 RESID 12 (T): HA 4.512 4.512 4.757 -0.245 RESID 12 (T): C 173.572 173.572 174.435 -0.863 RESID 12 (T): CA 62.099 62.099 62.077 0.022 RESID 12 (T): CB 71.060 71.060 70.059 1.000 RESID 12 (T): H 9.006 9.006 8.877 0.129 RESID 13 (S): N 123.494 123.494 122.224 1.270 RESID 13 (S): HA 4.539 4.539 4.415 0.124 RESID 13 (S): C 172.953 172.953 174.778 -1.825 RESID 13 (S): CA 58.421 58.421 58.325 0.096 RESID 13 (S): CB 63.844 63.844 63.553 0.291 RESID 13 (S): H 8.805 8.805 8.669 0.136 RESID 14 (C): N 116.548 116.548 119.743 -3.195 RESID 14 (C): HA 4.940 4.940 4.865 0.075 RESID 14 (C): C 172.746 172.746 173.595 -0.849 RESID 14 (C): CA 53.806 53.806 56.889 -3.083 RESID 14 (C): CB 47.605 47.605 31.091 16.514 RESID 14 (C): H 8.265 8.265 8.039 0.226 RESID 15 (S): N 113.958 113.958 114.297 -0.339 RESID 15 (S): HA 4.531 4.531 4.659 -0.128 RESID 15 (S): C 173.205 173.205 173.821 -0.616 RESID 15 (S): CA 58.826 58.826 58.656 0.170 RESID 15 (S): CB 65.097 65.097 64.980 0.117 RESID 15 (S): H 9.497 9.497 9.070 0.427 RESID 16 (Q): N 118.516 118.516 118.464 0.052 RESID 16 (Q): HA 4.744 4.744 4.546 0.198 RESID 16 (Q): C 176.335 176.335 174.799 1.536 RESID 16 (Q): CA 53.941 53.941 54.677 -0.736 RESID 16 (Q): CB 31.323 31.323 31.358 -0.035 RESID 16 (Q): H 8.049 8.049 7.608 0.441 RESID 17 (D): N 124.190 124.190 122.300 1.890 RESID 17 (D): HA 4.109 4.109 4.423 -0.314 RESID 17 (D): C 178.349 178.349 177.809 0.540 RESID 17 (D): CA 58.947 58.947 57.180 1.767 RESID 17 (D): CB 39.523 39.523 40.408 -0.885 RESID 17 (D): H 9.208 9.208 8.793 0.415 RESID 18 (S): N 112.259 112.259 111.604 0.655 RESID 18 (S): HA 4.228 4.228 4.238 -0.010 RESID 18 (S): C 175.037 175.037 174.838 0.199 RESID 18 (S): CA 60.093 60.093 59.832 0.261 RESID 18 (S): CB 62.134 62.134 62.831 -0.697 RESID 18 (S): H 8.371 8.371 8.129 0.242 RESID 19 (D): N 120.750 120.750 120.827 -0.077 RESID 19 (D): HA 4.591 4.591 4.736 -0.145 RESID 19 (D): C 175.958 175.958 176.250 -0.292 RESID 19 (D): CA 55.885 55.885 54.694 1.192 RESID 19 (D): CB 42.022 42.022 41.199 0.823 RESID 19 (D): H 7.697 7.697 7.833 -0.136 RESID 20 (C): N 118.125 118.125 116.669 1.456 RESID 20 (C): HA 4.977 4.977 4.722 0.255 RESID 20 (C): C 174.152 174.152 174.685 -0.533 RESID 20 (C): CA 51.981 51.981 58.262 -6.281 RESID 20 (C): CB 39.974 39.974 30.035 9.940 RESID 20 (C): H 7.947 7.947 7.703 0.244 RESID 21 (L): N 121.658 121.658 121.198 0.460 RESID 21 (L): HA 4.167 4.167 4.363 -0.196 RESID 21 (L): C 176.589 176.589 177.574 -0.985 RESID 21 (L): CA 54.886 54.886 54.462 0.424 RESID 21 (L): CB 42.923 42.923 42.750 0.173 RESID 21 (L): H 8.522 8.522 8.503 0.019 RESID 22 (A): N 121.907 121.907 123.267 -1.360 RESID 22 (A): HA 4.072 4.072 4.131 -0.059 RESID 22 (A): C 178.382 178.382 178.508 -0.126 RESID 22 (A): CA 53.965 53.965 53.657 0.308 RESID 22 (A): CB 17.944 17.944 18.089 -0.145 RESID 22 (A): H 8.104 8.104 8.466 -0.362 RESID 23 (G): N 110.790 110.790 111.601 -0.811 RESID 23 (G): C 174.553 174.553 174.562 -0.009 RESID 23 (G): CA 44.621 44.621 44.813 -0.192 RESID 23 (G): H 8.644 8.644 8.608 0.036 RESID 24 (C): N 119.431 119.431 119.628 -0.197 RESID 24 (C): HA 4.850 4.850 5.076 -0.226 RESID 24 (C): C 172.768 172.768 174.091 -1.323 RESID 24 (C): CA 54.902 54.902 58.427 -3.525 RESID 24 (C): CB 46.168 46.168 30.275 15.893 RESID 24 (C): H 8.491 8.491 7.750 0.741 RESID 25 (V): N 115.469 115.469 115.509 -0.040 RESID 25 (V): HA 4.367 4.367 4.579 -0.212 RESID 25 (V): C 175.161 175.161 173.919 1.242 RESID 25 (V): CA 59.327 59.327 58.665 0.662 RESID 25 (V): CB 35.035 35.035 34.462 0.573 RESID 25 (V): H 9.324 9.324 8.827 0.497 RESID 26 (C): N 123.350 123.350 120.658 2.692 RESID 26 (C): HA 4.810 4.810 4.806 0.004 RESID 26 (C): C 174.891 174.891 175.805 -0.914 RESID 26 (C): CA 55.199 55.199 58.459 -3.260 RESID 26 (C): CB 38.260 38.260 25.958 12.302 RESID 26 (C): H 9.346 9.346 8.871 0.475 RESID 27 (G): N 117.742 117.742 116.615 1.127 RESID 27 (G): CA 45.458 45.458 44.034 1.424 RESID 27 (G): H 8.259 8.259 8.946 -0.687 RESID 28 (P): HA 4.370 4.370 4.435 -0.065 RESID 28 (P): C 176.720 176.720 176.798 -0.078 RESID 28 (P): CA 64.486 64.486 64.378 0.108 RESID 28 (P): CB 31.553 31.553 31.645 -0.092 RESID 29 (N): N 114.300 114.300 116.560 -2.260 RESID 29 (N): HA 4.649 4.649 4.681 -0.032 RESID 29 (N): C 175.490 175.490 176.461 -0.971 RESID 29 (N): CA 52.335 52.335 53.009 -0.674 RESID 29 (N): CB 37.566 37.566 37.657 -0.091 RESID 29 (N): H 8.061 8.061 8.231 -0.170 RESID 30 (G): N 107.086 107.086 107.333 -0.247 RESID 30 (G): C 173.758 173.758 172.907 0.851 RESID 30 (G): CA 46.312 46.312 45.086 1.226 RESID 30 (G): H 8.294 8.294 7.970 0.324 RESID 31 (F): N 115.129 115.129 118.144 -3.015 RESID 31 (F): HA 5.350 5.350 5.275 0.075 RESID 31 (F): C 176.773 176.773 175.124 1.649 RESID 31 (F): CA 56.410 56.410 56.275 0.135 RESID 31 (F): CB 42.474 42.474 42.800 -0.326 RESID 31 (F): H 7.167 7.167 8.206 -1.039 RESID 32 (C): N 123.123 123.123 120.765 2.358 RESID 32 (C): HA 5.099 5.099 5.136 -0.037 RESID 32 (C): C 175.875 175.875 176.023 -0.148 RESID 32 (C): CA 55.430 55.430 59.450 -4.020 RESID 32 (C): CB 42.087 42.087 26.435 15.652 RESID 32 (C): H 8.708 8.708 8.829 -0.121 N HA C CA CB H RESID 3 (P): ----- 0.106 0.794 0.787 1.787 ----- RESID 4 (Q): 0.772 -0.760 0.467 0.580 -1.502 -0.592 RESID 5 (G): 1.540 ----- -0.023 -0.350 ----- 0.111 RESID 6 (R): -0.958 -0.453 -1.096 1.955 -0.184 -0.083 RESID 7 (G): -1.240 ----- -0.224 -0.954 ----- -0.104 RESID 8 (D): 1.213 -0.144 0.568 -0.361 -0.467 -0.310 RESID 9 (W): -1.042 -0.293 0.849 1.173 0.134 0.114 RESID 10 (A): 0.716 0.008 ----- -0.439 -0.461 -0.140 RESID 11 (P): ----- -0.604 0.093 0.896 -0.082 ----- RESID 12 (T): 1.929 -0.245 -0.863 0.022 1.000 0.129 RESID 13 (S): 1.270 0.124 -1.825 0.096 0.291 0.136 RESID 14 (C): -3.195 0.075 -0.849 -3.083 16.514 0.226 RESID 15 (S): -0.339 -0.128 -0.616 0.170 0.117 0.427 RESID 16 (Q): 0.052 0.198 1.536 -0.736 -0.035 0.441 RESID 17 (D): 1.890 -0.314 0.540 1.767 -0.885 0.415 RESID 18 (S): 0.655 -0.010 0.199 0.261 -0.697 0.242 RESID 19 (D): -0.077 -0.145 -0.292 1.192 0.823 -0.136 RESID 20 (C): 1.456 0.255 -0.533 -6.281 9.940 0.244 RESID 21 (L): 0.460 -0.196 -0.985 0.424 0.173 0.019 RESID 22 (A): -1.360 -0.059 -0.126 0.308 -0.145 -0.362 RESID 23 (G): -0.811 ----- -0.009 -0.192 ----- 0.036 RESID 24 (C): -0.197 -0.226 -1.323 -3.525 15.893 0.741 RESID 25 (V): -0.040 -0.212 1.242 0.662 0.573 0.497 RESID 26 (C): 2.692 0.004 -0.914 -3.260 12.302 0.475 RESID 27 (G): 1.127 ----- ----- 1.424 ----- -0.687 RESID 28 (P): ----- -0.065 -0.078 0.108 -0.092 ----- RESID 29 (N): -2.260 -0.032 -0.971 -0.674 -0.091 -0.170 RESID 30 (G): -0.247 ----- 0.851 1.226 ----- 0.324 RESID 31 (F): -3.015 0.075 1.649 0.135 -0.326 -1.039 RESID 32 (C): 2.358 -0.037 -0.148 -4.020 15.652 -0.121 DATA CS_STAT_INFO N RMS: 1.543 ppm Count: 28 Average Difference: -0.202 +/- 1.558 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 36 Average Difference: 0.076 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 28 Average Difference: 0.075 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.887 ppm Count: 31 Average Difference: 0.409 +/- 1.872 ppm DATA CS_STAT_INFO CB RMS: 6.941 ppm Count: 26 Average Difference: -3.275 +/- 6.241 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 28 Average Difference: -0.038 +/- 0.392 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.462 2.049 RESID 2 (C): HA 4.873 4.873 4.882 -0.009 RESID 2 (C): CA 53.145 53.145 55.141 -1.996 RESID 2 (C): CB 41.921 41.921 27.152 14.769 RESID 2 (C): H 8.866 8.866 8.729 0.137 RESID 3 (P): HA 4.298 4.298 4.263 0.035 RESID 3 (P): C 176.294 176.294 175.751 0.543 RESID 3 (P): CA 63.774 63.774 63.283 0.491 RESID 3 (P): CB 31.891 31.891 30.043 1.848 RESID 4 (Q): N 118.141 118.141 118.524 -0.383 RESID 4 (Q): HA 3.894 3.894 4.684 -0.790 RESID 4 (Q): C 176.143 176.143 174.857 1.286 RESID 4 (Q): CA 56.173 56.173 54.758 1.415 RESID 4 (Q): CB 29.568 29.568 30.154 -0.586 RESID 4 (Q): H 7.648 7.648 8.140 -0.492 RESID 5 (G): N 108.656 108.656 106.656 2.000 RESID 5 (G): C 173.733 173.733 173.398 0.335 RESID 5 (G): CA 45.257 45.257 45.459 -0.202 RESID 5 (G): H 7.759 7.759 7.837 -0.078 RESID 6 (R): N 119.446 119.446 120.900 -1.454 RESID 6 (R): HA 4.389 4.389 4.872 -0.483 RESID 6 (R): C 176.780 176.780 177.687 -0.907 RESID 6 (R): CA 55.538 55.538 54.176 1.362 RESID 6 (R): CB 31.543 31.543 31.936 -0.393 RESID 6 (R): H 7.865 7.865 8.312 -0.447 RESID 7 (G): N 109.318 109.318 110.699 -1.381 RESID 7 (G): C 174.275 174.275 174.526 -0.251 RESID 7 (G): CA 46.020 46.020 46.887 -0.867 RESID 7 (G): H 8.529 8.529 8.567 -0.038 RESID 8 (D): N 121.036 121.036 119.761 1.275 RESID 8 (D): HA 4.555 4.555 4.741 -0.186 RESID 8 (D): C 175.562 175.562 175.030 0.532 RESID 8 (D): CA 53.748 53.748 53.956 -0.208 RESID 8 (D): CB 40.059 40.059 40.529 -0.470 RESID 8 (D): H 8.414 8.414 8.823 -0.409 RESID 9 (W): N 121.704 121.704 122.297 -0.593 RESID 9 (W): HA 4.493 4.493 4.815 -0.322 RESID 9 (W): C 175.498 175.498 174.913 0.585 RESID 9 (W): CA 57.094 57.094 55.969 1.125 RESID 9 (W): CB 29.809 29.809 29.985 -0.176 RESID 9 (W): H 7.814 7.814 7.397 0.417 RESID 10 (A): N 128.588 128.588 128.608 -0.020 RESID 10 (A): HA 4.413 4.413 4.477 -0.064 RESID 10 (A): CA 50.270 50.270 50.604 -0.334 RESID 10 (A): CB 18.115 18.115 18.598 -0.483 RESID 10 (A): H 8.163 8.163 8.401 -0.238 RESID 11 (P): HA 4.331 4.331 4.946 -0.615 RESID 11 (P): C 176.753 176.753 176.730 0.023 RESID 11 (P): CA 62.996 62.996 62.193 0.803 RESID 11 (P): CB 32.445 32.445 32.401 0.044 RESID 12 (T): N 119.798 119.798 117.339 2.459 RESID 12 (T): HA 4.512 4.512 4.756 -0.244 RESID 12 (T): C 173.572 173.572 174.524 -0.952 RESID 12 (T): CA 62.099 62.099 61.798 0.301 RESID 12 (T): CB 71.060 71.060 70.201 0.859 RESID 12 (T): H 9.006 9.006 8.366 0.640 RESID 13 (S): N 123.494 123.494 121.594 1.900 RESID 13 (S): HA 4.539 4.539 4.534 0.005 RESID 13 (S): C 172.953 172.953 174.341 -1.388 RESID 13 (S): CA 58.421 58.421 58.060 0.361 RESID 13 (S): CB 63.844 63.844 63.172 0.672 RESID 13 (S): H 8.805 8.805 8.643 0.162 RESID 14 (C): N 116.548 116.548 119.611 -3.063 RESID 14 (C): HA 4.940 4.940 4.899 0.041 RESID 14 (C): C 172.746 172.746 173.465 -0.719 RESID 14 (C): CA 53.806 53.806 56.803 -2.997 RESID 14 (C): CB 47.605 47.605 31.500 16.105 RESID 14 (C): H 8.265 8.265 8.403 -0.138 RESID 15 (S): N 113.958 113.958 113.993 -0.035 RESID 15 (S): HA 4.531 4.531 4.671 -0.140 RESID 15 (S): C 173.205 173.205 173.679 -0.474 RESID 15 (S): CA 58.826 58.826 58.606 0.220 RESID 15 (S): CB 65.097 65.097 65.164 -0.067 RESID 15 (S): H 9.497 9.497 9.193 0.304 RESID 16 (Q): N 118.516 118.516 118.804 -0.288 RESID 16 (Q): HA 4.744 4.744 4.694 0.050 RESID 16 (Q): C 176.335 176.335 174.580 1.755 RESID 16 (Q): CA 53.941 53.941 54.628 -0.687 RESID 16 (Q): CB 31.323 31.323 31.105 0.218 RESID 16 (Q): H 8.049 8.049 7.897 0.152 RESID 17 (D): N 124.190 124.190 121.848 2.342 RESID 17 (D): HA 4.109 4.109 4.431 -0.323 RESID 17 (D): C 178.349 178.349 177.991 0.358 RESID 17 (D): CA 58.947 58.947 57.292 1.655 RESID 17 (D): CB 39.523 39.523 40.400 -0.877 RESID 17 (D): H 9.208 9.208 8.839 0.369 RESID 18 (S): N 112.259 112.259 113.057 -0.798 RESID 18 (S): HA 4.228 4.228 4.231 -0.003 RESID 18 (S): C 175.037 175.037 175.426 -0.389 RESID 18 (S): CA 60.093 60.093 60.335 -0.242 RESID 18 (S): CB 62.134 62.134 62.866 -0.732 RESID 18 (S): H 8.371 8.371 8.406 -0.035 RESID 19 (D): N 120.750 120.750 120.635 0.115 RESID 19 (D): HA 4.591 4.591 4.595 -0.004 RESID 19 (D): C 175.958 175.958 176.646 -0.688 RESID 19 (D): CA 55.885 55.885 55.321 0.564 RESID 19 (D): CB 42.022 42.022 41.018 1.004 RESID 19 (D): H 7.697 7.697 7.700 -0.003 RESID 20 (C): N 118.125 118.125 116.973 1.152 RESID 20 (C): HA 4.977 4.977 4.526 0.451 RESID 20 (C): C 174.152 174.152 174.886 -0.734 RESID 20 (C): CA 51.981 51.981 58.643 -6.662 RESID 20 (C): CB 39.974 39.974 29.075 10.899 RESID 20 (C): H 7.947 7.947 7.732 0.215 RESID 21 (L): N 121.658 121.658 120.807 0.851 RESID 21 (L): HA 4.167 4.167 4.409 -0.242 RESID 21 (L): C 176.589 176.589 177.287 -0.698 RESID 21 (L): CA 54.886 54.886 54.309 0.577 RESID 21 (L): CB 42.923 42.923 42.813 0.110 RESID 21 (L): H 8.522 8.522 8.482 0.040 RESID 22 (A): N 121.907 121.907 122.828 -0.921 RESID 22 (A): HA 4.072 4.072 4.184 -0.112 RESID 22 (A): C 178.382 178.382 178.467 -0.085 RESID 22 (A): CA 53.965 53.965 53.500 0.465 RESID 22 (A): CB 17.944 17.944 18.308 -0.364 RESID 22 (A): H 8.104 8.104 8.448 -0.344 RESID 23 (G): N 110.790 110.790 112.145 -1.355 RESID 23 (G): C 174.553 174.553 174.545 0.008 RESID 23 (G): CA 44.621 44.621 44.636 -0.015 RESID 23 (G): H 8.644 8.644 8.782 -0.138 RESID 24 (C): N 119.431 119.431 119.108 0.323 RESID 24 (C): HA 4.850 4.850 5.305 -0.455 RESID 24 (C): C 172.768 172.768 174.001 -1.233 RESID 24 (C): CA 54.902 54.902 57.847 -2.945 RESID 24 (C): CB 46.168 46.168 29.852 16.316 RESID 24 (C): H 8.491 8.491 7.670 0.821 RESID 25 (V): N 115.469 115.469 115.631 -0.162 RESID 25 (V): HA 4.367 4.367 4.614 -0.247 RESID 25 (V): C 175.161 175.161 173.884 1.277 RESID 25 (V): CA 59.327 59.327 59.290 0.037 RESID 25 (V): CB 35.035 35.035 34.777 0.258 RESID 25 (V): H 9.324 9.324 8.915 0.409 RESID 26 (C): N 123.350 123.350 121.476 1.874 RESID 26 (C): HA 4.810 4.810 4.769 0.041 RESID 26 (C): C 174.891 174.891 176.229 -1.338 RESID 26 (C): CA 55.199 55.199 58.687 -3.488 RESID 26 (C): CB 38.260 38.260 25.448 12.812 RESID 26 (C): H 9.346 9.346 8.886 0.460 RESID 27 (G): N 117.742 117.742 116.823 0.919 RESID 27 (G): CA 45.458 45.458 44.130 1.328 RESID 27 (G): H 8.259 8.259 8.908 -0.649 RESID 28 (P): HA 4.370 4.370 4.422 -0.052 RESID 28 (P): C 176.720 176.720 176.914 -0.194 RESID 28 (P): CA 64.486 64.486 64.374 0.112 RESID 28 (P): CB 31.553 31.553 31.665 -0.112 RESID 29 (N): N 114.300 114.300 116.555 -2.255 RESID 29 (N): HA 4.649 4.649 4.665 -0.016 RESID 29 (N): C 175.490 175.490 176.443 -0.953 RESID 29 (N): CA 52.335 52.335 53.145 -0.811 RESID 29 (N): CB 37.566 37.566 37.683 -0.117 RESID 29 (N): H 8.061 8.061 8.280 -0.219 RESID 30 (G): N 107.086 107.086 106.878 0.208 RESID 30 (G): C 173.758 173.758 172.810 0.948 RESID 30 (G): CA 46.312 46.312 44.896 1.416 RESID 30 (G): H 8.294 8.294 7.906 0.388 RESID 31 (F): N 115.129 115.129 118.363 -3.234 RESID 31 (F): HA 5.350 5.350 5.330 0.020 RESID 31 (F): C 176.773 176.773 175.419 1.354 RESID 31 (F): CA 56.410 56.410 56.166 0.244 RESID 31 (F): CB 42.474 42.474 42.663 -0.189 RESID 31 (F): H 7.167 7.167 8.444 -1.277 RESID 32 (C): N 123.123 123.123 120.778 2.345 RESID 32 (C): HA 5.099 5.099 5.074 0.025 RESID 32 (C): C 175.875 175.875 175.925 -0.050 RESID 32 (C): CA 55.430 55.430 59.489 -4.059 RESID 32 (C): CB 42.087 42.087 26.186 15.901 RESID 32 (C): H 8.708 8.708 8.862 -0.154 N HA C CA CB H RESID 3 (P): ----- 0.035 0.543 0.491 1.848 ----- RESID 4 (Q): -0.383 -0.790 1.286 1.415 -0.586 -0.492 RESID 5 (G): 2.000 ----- 0.335 -0.202 ----- -0.078 RESID 6 (R): -1.454 -0.483 -0.907 1.362 -0.393 -0.447 RESID 7 (G): -1.381 ----- -0.251 -0.867 ----- -0.038 RESID 8 (D): 1.275 -0.186 0.532 -0.208 -0.470 -0.409 RESID 9 (W): -0.593 -0.322 0.585 1.125 -0.176 0.417 RESID 10 (A): -0.020 -0.064 ----- -0.334 -0.483 -0.238 RESID 11 (P): ----- -0.615 0.023 0.803 0.044 ----- RESID 12 (T): 2.459 -0.244 -0.952 0.301 0.859 0.640 RESID 13 (S): 1.900 0.005 -1.388 0.361 0.672 0.162 RESID 14 (C): -3.063 0.041 -0.719 -2.997 16.105 -0.138 RESID 15 (S): -0.035 -0.140 -0.474 0.220 -0.067 0.304 RESID 16 (Q): -0.288 0.050 1.755 -0.687 0.218 0.152 RESID 17 (D): 2.342 -0.323 0.358 1.655 -0.877 0.369 RESID 18 (S): -0.798 -0.003 -0.389 -0.242 -0.732 -0.035 RESID 19 (D): 0.115 -0.004 -0.688 0.564 1.004 -0.003 RESID 20 (C): 1.152 0.451 -0.734 -6.662 10.899 0.215 RESID 21 (L): 0.851 -0.242 -0.698 0.577 0.110 0.040 RESID 22 (A): -0.921 -0.112 -0.085 0.465 -0.364 -0.344 RESID 23 (G): -1.355 ----- 0.008 -0.015 ----- -0.138 RESID 24 (C): 0.323 -0.455 -1.233 -2.945 16.316 0.821 RESID 25 (V): -0.162 -0.247 1.277 0.037 0.258 0.409 RESID 26 (C): 1.874 0.041 -1.338 -3.488 12.812 0.460 RESID 27 (G): 0.919 ----- ----- 1.328 ----- -0.649 RESID 28 (P): ----- -0.052 -0.194 0.112 -0.112 ----- RESID 29 (N): -2.255 -0.016 -0.953 -0.811 -0.117 -0.219 RESID 30 (G): 0.208 ----- 0.948 1.416 ----- 0.388 RESID 31 (F): -3.234 0.020 1.354 0.244 -0.189 -1.277 RESID 32 (C): 2.345 0.025 -0.050 -4.059 15.901 -0.154 DATA CS_STAT_INFO N RMS: 1.580 ppm Count: 28 Average Difference: -0.138 +/- 1.603 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 36 Average Difference: 0.090 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 28 Average Difference: 0.073 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.888 ppm Count: 31 Average Difference: 0.420 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 7.038 ppm Count: 26 Average Difference: -3.356 +/- 6.308 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 28 Average Difference: 0.005 +/- 0.434 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 116.974 3.537 RESID 2 (C): HA 4.873 4.873 4.996 -0.123 RESID 2 (C): CA 53.145 53.145 56.963 -3.818 RESID 2 (C): CB 41.921 41.921 28.810 13.111 RESID 2 (C): H 8.866 8.866 8.171 0.695 RESID 3 (P): HA 4.298 4.298 4.154 0.144 RESID 3 (P): C 176.294 176.294 175.752 0.542 RESID 3 (P): CA 63.774 63.774 63.525 0.249 RESID 3 (P): CB 31.891 31.891 30.329 1.562 RESID 4 (Q): N 118.141 118.141 115.857 2.284 RESID 4 (Q): HA 3.894 3.894 4.642 -0.748 RESID 4 (Q): C 176.143 176.143 175.750 0.393 RESID 4 (Q): CA 56.173 56.173 55.577 0.596 RESID 4 (Q): CB 29.568 29.568 31.317 -1.749 RESID 4 (Q): H 7.648 7.648 8.134 -0.486 RESID 5 (G): N 108.656 108.656 108.388 0.268 RESID 5 (G): C 173.733 173.733 173.936 -0.203 RESID 5 (G): CA 45.257 45.257 45.421 -0.164 RESID 5 (G): H 7.759 7.759 7.756 0.003 RESID 6 (R): N 119.446 119.446 120.353 -0.907 RESID 6 (R): HA 4.389 4.389 4.747 -0.358 RESID 6 (R): C 176.780 176.780 178.163 -1.383 RESID 6 (R): CA 55.538 55.538 53.732 1.806 RESID 6 (R): CB 31.543 31.543 31.500 0.043 RESID 6 (R): H 7.865 7.865 7.837 0.028 RESID 7 (G): N 109.318 109.318 110.385 -1.067 RESID 7 (G): C 174.275 174.275 174.482 -0.207 RESID 7 (G): CA 46.020 46.020 47.020 -1.000 RESID 7 (G): H 8.529 8.529 8.626 -0.097 RESID 8 (D): N 121.036 121.036 119.328 1.708 RESID 8 (D): HA 4.555 4.555 4.733 -0.178 RESID 8 (D): C 175.562 175.562 175.053 0.509 RESID 8 (D): CA 53.748 53.748 53.979 -0.231 RESID 8 (D): CB 40.059 40.059 40.662 -0.603 RESID 8 (D): H 8.414 8.414 8.753 -0.339 RESID 9 (W): N 121.704 121.704 123.170 -1.466 RESID 9 (W): HA 4.493 4.493 4.782 -0.289 RESID 9 (W): C 175.498 175.498 174.715 0.783 RESID 9 (W): CA 57.094 57.094 56.019 1.075 RESID 9 (W): CB 29.809 29.809 29.089 0.720 RESID 9 (W): H 7.814 7.814 7.652 0.162 RESID 10 (A): N 128.588 128.588 128.194 0.394 RESID 10 (A): HA 4.413 4.413 4.427 -0.014 RESID 10 (A): CA 50.270 50.270 50.711 -0.441 RESID 10 (A): CB 18.115 18.115 18.636 -0.521 RESID 10 (A): H 8.163 8.163 8.068 0.095 RESID 11 (P): HA 4.331 4.331 5.104 -0.773 RESID 11 (P): C 176.753 176.753 176.657 0.096 RESID 11 (P): CA 62.996 62.996 62.104 0.892 RESID 11 (P): CB 32.445 32.445 32.617 -0.172 RESID 12 (T): N 119.798 119.798 117.384 2.414 RESID 12 (T): HA 4.512 4.512 4.786 -0.274 RESID 12 (T): C 173.572 173.572 174.300 -0.728 RESID 12 (T): CA 62.099 62.099 61.688 0.411 RESID 12 (T): CB 71.060 71.060 70.630 0.430 RESID 12 (T): H 9.006 9.006 8.414 0.592 RESID 13 (S): N 123.494 123.494 121.941 1.553 RESID 13 (S): HA 4.539 4.539 4.338 0.201 RESID 13 (S): C 172.953 172.953 174.383 -1.430 RESID 13 (S): CA 58.421 58.421 58.246 0.175 RESID 13 (S): CB 63.844 63.844 62.904 0.940 RESID 13 (S): H 8.805 8.805 8.624 0.181 RESID 14 (C): N 116.548 116.548 120.212 -3.664 RESID 14 (C): HA 4.940 4.940 4.801 0.139 RESID 14 (C): C 172.746 172.746 173.644 -0.898 RESID 14 (C): CA 53.806 53.806 56.743 -2.937 RESID 14 (C): CB 47.605 47.605 31.810 15.795 RESID 14 (C): H 8.265 8.265 8.311 -0.046 RESID 15 (S): N 113.958 113.958 114.018 -0.060 RESID 15 (S): HA 4.531 4.531 4.657 -0.126 RESID 15 (S): C 173.205 173.205 173.764 -0.559 RESID 15 (S): CA 58.826 58.826 58.635 0.191 RESID 15 (S): CB 65.097 65.097 65.124 -0.027 RESID 15 (S): H 9.497 9.497 9.252 0.245 RESID 16 (Q): N 118.516 118.516 118.724 -0.208 RESID 16 (Q): HA 4.744 4.744 4.693 0.051 RESID 16 (Q): C 176.335 176.335 174.604 1.731 RESID 16 (Q): CA 53.941 53.941 54.592 -0.651 RESID 16 (Q): CB 31.323 31.323 31.099 0.223 RESID 16 (Q): H 8.049 8.049 8.004 0.045 RESID 17 (D): N 124.190 124.190 121.598 2.592 RESID 17 (D): HA 4.109 4.109 4.435 -0.326 RESID 17 (D): C 178.349 178.349 178.125 0.224 RESID 17 (D): CA 58.947 58.947 57.002 1.945 RESID 17 (D): CB 39.523 39.523 40.224 -0.701 RESID 17 (D): H 9.208 9.208 8.908 0.300 RESID 18 (S): N 112.259 112.259 112.656 -0.397 RESID 18 (S): HA 4.228 4.228 4.278 -0.050 RESID 18 (S): C 175.037 175.037 175.101 -0.064 RESID 18 (S): CA 60.093 60.093 59.918 0.175 RESID 18 (S): CB 62.134 62.134 62.822 -0.688 RESID 18 (S): H 8.371 8.371 8.210 0.161 RESID 19 (D): N 120.750 120.750 120.817 -0.067 RESID 19 (D): HA 4.591 4.591 4.642 -0.051 RESID 19 (D): C 175.958 175.958 176.438 -0.480 RESID 19 (D): CA 55.885 55.885 55.000 0.885 RESID 19 (D): CB 42.022 42.022 41.091 0.931 RESID 19 (D): H 7.697 7.697 7.713 -0.016 RESID 20 (C): N 118.125 118.125 116.543 1.582 RESID 20 (C): HA 4.977 4.977 4.679 0.298 RESID 20 (C): C 174.152 174.152 174.685 -0.533 RESID 20 (C): CA 51.981 51.981 58.112 -6.131 RESID 20 (C): CB 39.974 39.974 29.710 10.264 RESID 20 (C): H 7.947 7.947 7.696 0.251 RESID 21 (L): N 121.658 121.658 121.156 0.502 RESID 21 (L): HA 4.167 4.167 4.382 -0.215 RESID 21 (L): C 176.589 176.589 177.490 -0.901 RESID 21 (L): CA 54.886 54.886 54.310 0.576 RESID 21 (L): CB 42.923 42.923 42.789 0.134 RESID 21 (L): H 8.522 8.522 8.339 0.183 RESID 22 (A): N 121.907 121.907 122.896 -0.989 RESID 22 (A): HA 4.072 4.072 4.176 -0.104 RESID 22 (A): C 178.382 178.382 178.473 -0.091 RESID 22 (A): CA 53.965 53.965 53.401 0.564 RESID 22 (A): CB 17.944 17.944 18.177 -0.233 RESID 22 (A): H 8.104 8.104 8.437 -0.333 RESID 23 (G): N 110.790 110.790 112.211 -1.421 RESID 23 (G): C 174.553 174.553 174.421 0.132 RESID 23 (G): CA 44.621 44.621 44.703 -0.083 RESID 23 (G): H 8.644 8.644 8.798 -0.154 RESID 24 (C): N 119.431 119.431 118.310 1.121 RESID 24 (C): HA 4.850 4.850 4.905 -0.055 RESID 24 (C): C 172.768 172.768 173.873 -1.105 RESID 24 (C): CA 54.902 54.902 58.051 -3.149 RESID 24 (C): CB 46.168 46.168 30.031 16.137 RESID 24 (C): H 8.491 8.491 7.646 0.845 RESID 25 (V): N 115.469 115.469 115.675 -0.206 RESID 25 (V): HA 4.367 4.367 4.645 -0.278 RESID 25 (V): C 175.161 175.161 173.811 1.350 RESID 25 (V): CA 59.327 59.327 59.271 0.056 RESID 25 (V): CB 35.035 35.035 34.824 0.211 RESID 25 (V): H 9.324 9.324 9.097 0.227 RESID 26 (C): N 123.350 123.350 121.265 2.085 RESID 26 (C): HA 4.810 4.810 4.776 0.034 RESID 26 (C): C 174.891 174.891 176.231 -1.340 RESID 26 (C): CA 55.199 55.199 58.620 -3.421 RESID 26 (C): CB 38.260 38.260 25.494 12.767 RESID 26 (C): H 9.346 9.346 8.825 0.521 RESID 27 (G): N 117.742 117.742 116.680 1.062 RESID 27 (G): CA 45.458 45.458 44.237 1.221 RESID 27 (G): H 8.259 8.259 8.878 -0.619 RESID 28 (P): HA 4.370 4.370 4.443 -0.073 RESID 28 (P): C 176.720 176.720 176.778 -0.058 RESID 28 (P): CA 64.486 64.486 64.351 0.135 RESID 28 (P): CB 31.553 31.553 31.635 -0.082 RESID 29 (N): N 114.300 114.300 116.423 -2.123 RESID 29 (N): HA 4.649 4.649 4.694 -0.045 RESID 29 (N): C 175.490 175.490 176.461 -0.971 RESID 29 (N): CA 52.335 52.335 52.938 -0.603 RESID 29 (N): CB 37.566 37.566 37.726 -0.160 RESID 29 (N): H 8.061 8.061 8.210 -0.149 RESID 30 (G): N 107.086 107.086 107.228 -0.142 RESID 30 (G): C 173.758 173.758 172.870 0.888 RESID 30 (G): CA 46.312 46.312 45.098 1.214 RESID 30 (G): H 8.294 8.294 8.004 0.290 RESID 31 (F): N 115.129 115.129 118.426 -3.297 RESID 31 (F): HA 5.350 5.350 5.289 0.061 RESID 31 (F): C 176.773 176.773 175.277 1.496 RESID 31 (F): CA 56.410 56.410 56.248 0.162 RESID 31 (F): CB 42.474 42.474 42.663 -0.189 RESID 31 (F): H 7.167 7.167 8.396 -1.229 RESID 32 (C): N 123.123 123.123 121.026 2.097 RESID 32 (C): HA 5.099 5.099 5.273 -0.174 RESID 32 (C): C 175.875 175.875 175.825 0.050 RESID 32 (C): CA 55.430 55.430 59.295 -3.865 RESID 32 (C): CB 42.087 42.087 26.531 15.556 RESID 32 (C): H 8.708 8.708 8.921 -0.213 N HA C CA CB H RESID 3 (P): ----- 0.144 0.542 0.249 1.562 ----- RESID 4 (Q): 2.284 -0.748 0.393 0.596 -1.749 -0.486 RESID 5 (G): 0.268 ----- -0.203 -0.164 ----- 0.003 RESID 6 (R): -0.907 -0.358 -1.383 1.806 0.043 0.028 RESID 7 (G): -1.067 ----- -0.207 -1.000 ----- -0.097 RESID 8 (D): 1.708 -0.178 0.509 -0.231 -0.603 -0.339 RESID 9 (W): -1.466 -0.289 0.783 1.075 0.720 0.162 RESID 10 (A): 0.394 -0.014 ----- -0.441 -0.521 0.095 RESID 11 (P): ----- -0.773 0.096 0.892 -0.172 ----- RESID 12 (T): 2.414 -0.274 -0.728 0.411 0.430 0.592 RESID 13 (S): 1.553 0.201 -1.430 0.175 0.940 0.181 RESID 14 (C): -3.664 0.139 -0.898 -2.937 15.795 -0.046 RESID 15 (S): -0.060 -0.126 -0.559 0.191 -0.027 0.245 RESID 16 (Q): -0.208 0.051 1.731 -0.651 0.223 0.045 RESID 17 (D): 2.592 -0.326 0.224 1.945 -0.701 0.300 RESID 18 (S): -0.397 -0.050 -0.064 0.175 -0.688 0.161 RESID 19 (D): -0.067 -0.051 -0.480 0.885 0.931 -0.016 RESID 20 (C): 1.582 0.298 -0.533 -6.131 10.264 0.251 RESID 21 (L): 0.502 -0.215 -0.901 0.576 0.134 0.183 RESID 22 (A): -0.989 -0.104 -0.091 0.564 -0.233 -0.333 RESID 23 (G): -1.421 ----- 0.132 -0.083 ----- -0.154 RESID 24 (C): 1.121 -0.055 -1.105 -3.149 16.137 0.845 RESID 25 (V): -0.206 -0.278 1.350 0.056 0.211 0.227 RESID 26 (C): 2.085 0.034 -1.340 -3.421 12.767 0.521 RESID 27 (G): 1.062 ----- ----- 1.221 ----- -0.619 RESID 28 (P): ----- -0.073 -0.058 0.135 -0.082 ----- RESID 29 (N): -2.123 -0.045 -0.971 -0.603 -0.160 -0.149 RESID 30 (G): -0.142 ----- 0.888 1.214 ----- 0.290 RESID 31 (F): -3.297 0.061 1.496 0.162 -0.189 -1.229 RESID 32 (C): 2.097 -0.174 0.050 -3.865 15.556 -0.213 DATA CS_STAT_INFO N RMS: 1.751 ppm Count: 28 Average Difference: -0.257 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 36 Average Difference: 0.090 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 28 Average Difference: 0.098 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.914 ppm Count: 31 Average Difference: 0.457 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 6.799 ppm Count: 26 Average Difference: -3.219 +/- 6.107 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 28 Average Difference: -0.041 +/- 0.418 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.501 2.010 RESID 2 (C): HA 4.873 4.873 4.831 0.042 RESID 2 (C): CA 53.145 53.145 55.362 -2.217 RESID 2 (C): CB 41.921 41.921 26.898 15.023 RESID 2 (C): H 8.866 8.866 8.607 0.259 RESID 3 (P): HA 4.298 4.298 4.225 0.073 RESID 3 (P): C 176.294 176.294 175.536 0.758 RESID 3 (P): CA 63.774 63.774 63.053 0.721 RESID 3 (P): CB 31.891 31.891 30.241 1.650 RESID 4 (Q): N 118.141 118.141 117.869 0.272 RESID 4 (Q): HA 3.894 3.894 4.639 -0.745 RESID 4 (Q): C 176.143 176.143 175.527 0.616 RESID 4 (Q): CA 56.173 56.173 55.275 0.898 RESID 4 (Q): CB 29.568 29.568 30.356 -0.788 RESID 4 (Q): H 7.648 7.648 8.252 -0.604 RESID 5 (G): N 108.656 108.656 106.819 1.837 RESID 5 (G): C 173.733 173.733 173.251 0.482 RESID 5 (G): CA 45.257 45.257 45.490 -0.233 RESID 5 (G): H 7.759 7.759 8.015 -0.256 RESID 6 (R): N 119.446 119.446 119.896 -0.450 RESID 6 (R): HA 4.389 4.389 4.839 -0.450 RESID 6 (R): C 176.780 176.780 177.249 -0.469 RESID 6 (R): CA 55.538 55.538 54.535 1.003 RESID 6 (R): CB 31.543 31.543 32.561 -1.018 RESID 6 (R): H 7.865 7.865 8.551 -0.686 RESID 7 (G): N 109.318 109.318 110.191 -0.873 RESID 7 (G): C 174.275 174.275 174.542 -0.267 RESID 7 (G): CA 46.020 46.020 46.989 -0.969 RESID 7 (G): H 8.529 8.529 8.655 -0.126 RESID 8 (D): N 121.036 121.036 118.466 2.570 RESID 8 (D): HA 4.555 4.555 4.672 -0.117 RESID 8 (D): C 175.562 175.562 175.096 0.466 RESID 8 (D): CA 53.748 53.748 54.103 -0.355 RESID 8 (D): CB 40.059 40.059 40.885 -0.826 RESID 8 (D): H 8.414 8.414 8.690 -0.276 RESID 9 (W): N 121.704 121.704 122.755 -1.051 RESID 9 (W): HA 4.493 4.493 4.795 -0.302 RESID 9 (W): C 175.498 175.498 174.695 0.803 RESID 9 (W): CA 57.094 57.094 55.883 1.211 RESID 9 (W): CB 29.809 29.809 29.015 0.794 RESID 9 (W): H 7.814 7.814 7.395 0.419 RESID 10 (A): N 128.588 128.588 127.538 1.050 RESID 10 (A): HA 4.413 4.413 4.450 -0.037 RESID 10 (A): CA 50.270 50.270 50.538 -0.267 RESID 10 (A): CB 18.115 18.115 18.681 -0.566 RESID 10 (A): H 8.163 8.163 8.113 0.050 RESID 11 (P): HA 4.331 4.331 4.790 -0.459 RESID 11 (P): C 176.753 176.753 176.554 0.199 RESID 11 (P): CA 62.996 62.996 61.981 1.015 RESID 11 (P): CB 32.445 32.445 32.385 0.060 RESID 12 (T): N 119.798 119.798 115.937 3.861 RESID 12 (T): HA 4.512 4.512 4.778 -0.266 RESID 12 (T): C 173.572 173.572 174.536 -0.964 RESID 12 (T): CA 62.099 62.099 61.476 0.623 RESID 12 (T): CB 71.060 71.060 70.661 0.399 RESID 12 (T): H 9.006 9.006 8.520 0.486 RESID 13 (S): N 123.494 123.494 121.345 2.149 RESID 13 (S): HA 4.539 4.539 4.600 -0.061 RESID 13 (S): C 172.953 172.953 174.349 -1.396 RESID 13 (S): CA 58.421 58.421 58.256 0.165 RESID 13 (S): CB 63.844 63.844 63.261 0.584 RESID 13 (S): H 8.805 8.805 8.657 0.148 RESID 14 (C): N 116.548 116.548 119.734 -3.186 RESID 14 (C): HA 4.940 4.940 4.782 0.158 RESID 14 (C): C 172.746 172.746 173.615 -0.869 RESID 14 (C): CA 53.806 53.806 56.915 -3.109 RESID 14 (C): CB 47.605 47.605 31.613 15.992 RESID 14 (C): H 8.265 8.265 8.615 -0.350 RESID 15 (S): N 113.958 113.958 114.322 -0.364 RESID 15 (S): HA 4.531 4.531 4.666 -0.135 RESID 15 (S): C 173.205 173.205 173.848 -0.643 RESID 15 (S): CA 58.826 58.826 58.782 0.044 RESID 15 (S): CB 65.097 65.097 65.024 0.073 RESID 15 (S): H 9.497 9.497 9.200 0.297 RESID 16 (Q): N 118.516 118.516 119.280 -0.764 RESID 16 (Q): HA 4.744 4.744 4.725 0.019 RESID 16 (Q): C 176.335 176.335 174.527 1.808 RESID 16 (Q): CA 53.941 53.941 54.779 -0.838 RESID 16 (Q): CB 31.323 31.323 30.925 0.397 RESID 16 (Q): H 8.049 8.049 7.993 0.056 RESID 17 (D): N 124.190 124.190 121.383 2.807 RESID 17 (D): HA 4.109 4.109 4.517 -0.408 RESID 17 (D): C 178.349 178.349 178.139 0.210 RESID 17 (D): CA 58.947 58.947 57.008 1.940 RESID 17 (D): CB 39.523 39.523 40.286 -0.763 RESID 17 (D): H 9.208 9.208 8.911 0.297 RESID 18 (S): N 112.259 112.259 112.446 -0.187 RESID 18 (S): HA 4.228 4.228 4.303 -0.075 RESID 18 (S): C 175.037 175.037 174.987 0.050 RESID 18 (S): CA 60.093 60.093 59.620 0.473 RESID 18 (S): CB 62.134 62.134 62.942 -0.808 RESID 18 (S): H 8.371 8.371 8.181 0.190 RESID 19 (D): N 120.750 120.750 120.435 0.315 RESID 19 (D): HA 4.591 4.591 4.712 -0.120 RESID 19 (D): C 175.958 175.958 176.096 -0.138 RESID 19 (D): CA 55.885 55.885 54.774 1.111 RESID 19 (D): CB 42.022 42.022 40.996 1.026 RESID 19 (D): H 7.697 7.697 7.696 0.001 RESID 20 (C): N 118.125 118.125 116.436 1.689 RESID 20 (C): HA 4.977 4.977 4.622 0.355 RESID 20 (C): C 174.152 174.152 175.134 -0.982 RESID 20 (C): CA 51.981 51.981 57.952 -5.971 RESID 20 (C): CB 39.974 39.974 29.291 10.683 RESID 20 (C): H 7.947 7.947 7.543 0.404 RESID 21 (L): N 121.658 121.658 121.282 0.376 RESID 21 (L): HA 4.167 4.167 4.361 -0.194 RESID 21 (L): C 176.589 176.589 177.546 -0.957 RESID 21 (L): CA 54.886 54.886 54.463 0.423 RESID 21 (L): CB 42.923 42.923 42.656 0.267 RESID 21 (L): H 8.522 8.522 8.533 -0.011 RESID 22 (A): N 121.907 121.907 123.119 -1.212 RESID 22 (A): HA 4.072 4.072 4.131 -0.059 RESID 22 (A): C 178.382 178.382 178.509 -0.127 RESID 22 (A): CA 53.965 53.965 53.622 0.343 RESID 22 (A): CB 17.944 17.944 18.168 -0.224 RESID 22 (A): H 8.104 8.104 8.449 -0.345 RESID 23 (G): N 110.790 110.790 112.436 -1.646 RESID 23 (G): C 174.553 174.553 174.652 -0.099 RESID 23 (G): CA 44.621 44.621 44.799 -0.178 RESID 23 (G): H 8.644 8.644 8.732 -0.088 RESID 24 (C): N 119.431 119.431 119.775 -0.344 RESID 24 (C): HA 4.850 4.850 4.737 0.113 RESID 24 (C): C 172.768 172.768 174.506 -1.738 RESID 24 (C): CA 54.902 54.902 58.890 -3.988 RESID 24 (C): CB 46.168 46.168 28.802 17.366 RESID 24 (C): H 8.491 8.491 7.686 0.805 RESID 25 (V): N 115.469 115.469 116.512 -1.043 RESID 25 (V): HA 4.367 4.367 4.630 -0.263 RESID 25 (V): C 175.161 175.161 174.060 1.101 RESID 25 (V): CA 59.327 59.327 59.213 0.114 RESID 25 (V): CB 35.035 35.035 34.706 0.329 RESID 25 (V): H 9.324 9.324 9.129 0.195 RESID 26 (C): N 123.350 123.350 121.541 1.809 RESID 26 (C): HA 4.810 4.810 4.830 -0.020 RESID 26 (C): C 174.891 174.891 176.163 -1.272 RESID 26 (C): CA 55.199 55.199 58.884 -3.685 RESID 26 (C): CB 38.260 38.260 25.518 12.742 RESID 26 (C): H 9.346 9.346 8.888 0.458 RESID 27 (G): N 117.742 117.742 116.734 1.008 RESID 27 (G): CA 45.458 45.458 44.175 1.283 RESID 27 (G): H 8.259 8.259 8.968 -0.709 RESID 28 (P): HA 4.370 4.370 4.444 -0.074 RESID 28 (P): C 176.720 176.720 176.764 -0.044 RESID 28 (P): CA 64.486 64.486 64.375 0.111 RESID 28 (P): CB 31.553 31.553 31.647 -0.094 RESID 29 (N): N 114.300 114.300 116.340 -2.040 RESID 29 (N): HA 4.649 4.649 4.692 -0.043 RESID 29 (N): C 175.490 175.490 176.404 -0.914 RESID 29 (N): CA 52.335 52.335 52.861 -0.526 RESID 29 (N): CB 37.566 37.566 37.570 -0.004 RESID 29 (N): H 8.061 8.061 8.209 -0.148 RESID 30 (G): N 107.086 107.086 107.258 -0.172 RESID 30 (G): C 173.758 173.758 172.889 0.869 RESID 30 (G): CA 46.312 46.312 45.248 1.064 RESID 30 (G): H 8.294 8.294 7.998 0.296 RESID 31 (F): N 115.129 115.129 118.489 -3.360 RESID 31 (F): HA 5.350 5.350 5.343 0.007 RESID 31 (F): C 176.773 176.773 175.352 1.421 RESID 31 (F): CA 56.410 56.410 56.055 0.355 RESID 31 (F): CB 42.474 42.474 42.465 0.009 RESID 31 (F): H 7.167 7.167 8.219 -1.052 RESID 32 (C): N 123.123 123.123 120.558 2.565 RESID 32 (C): HA 5.099 5.099 5.151 -0.052 RESID 32 (C): C 175.875 175.875 175.845 0.030 RESID 32 (C): CA 55.430 55.430 59.331 -3.901 RESID 32 (C): CB 42.087 42.087 26.731 15.356 RESID 32 (C): H 8.708 8.708 8.991 -0.283 N HA C CA CB H RESID 3 (P): ----- 0.073 0.758 0.721 1.650 ----- RESID 4 (Q): 0.272 -0.745 0.616 0.898 -0.788 -0.604 RESID 5 (G): 1.837 ----- 0.482 -0.233 ----- -0.256 RESID 6 (R): -0.450 -0.450 -0.469 1.003 -1.018 -0.686 RESID 7 (G): -0.873 ----- -0.267 -0.969 ----- -0.126 RESID 8 (D): 2.570 -0.117 0.466 -0.355 -0.826 -0.276 RESID 9 (W): -1.051 -0.302 0.803 1.211 0.794 0.419 RESID 10 (A): 1.050 -0.037 ----- -0.267 -0.566 0.050 RESID 11 (P): ----- -0.459 0.199 1.015 0.060 ----- RESID 12 (T): 3.861 -0.266 -0.964 0.623 0.399 0.486 RESID 13 (S): 2.149 -0.061 -1.396 0.165 0.584 0.148 RESID 14 (C): -3.186 0.158 -0.869 -3.109 15.992 -0.350 RESID 15 (S): -0.364 -0.135 -0.643 0.044 0.073 0.297 RESID 16 (Q): -0.764 0.019 1.808 -0.838 0.397 0.056 RESID 17 (D): 2.807 -0.408 0.210 1.940 -0.763 0.297 RESID 18 (S): -0.187 -0.075 0.050 0.473 -0.808 0.190 RESID 19 (D): 0.315 -0.120 -0.138 1.111 1.026 0.001 RESID 20 (C): 1.689 0.355 -0.982 -5.971 10.683 0.404 RESID 21 (L): 0.376 -0.194 -0.957 0.423 0.267 -0.011 RESID 22 (A): -1.212 -0.059 -0.127 0.343 -0.224 -0.345 RESID 23 (G): -1.646 ----- -0.099 -0.178 ----- -0.088 RESID 24 (C): -0.344 0.113 -1.738 -3.988 17.366 0.805 RESID 25 (V): -1.043 -0.263 1.101 0.114 0.329 0.195 RESID 26 (C): 1.809 -0.020 -1.272 -3.685 12.742 0.458 RESID 27 (G): 1.008 ----- ----- 1.283 ----- -0.709 RESID 28 (P): ----- -0.074 -0.044 0.111 -0.094 ----- RESID 29 (N): -2.040 -0.043 -0.914 -0.526 -0.004 -0.148 RESID 30 (G): -0.172 ----- 0.869 1.064 ----- 0.296 RESID 31 (F): -3.360 0.007 1.421 0.355 0.009 -1.052 RESID 32 (C): 2.565 -0.052 0.030 -3.901 15.356 -0.283 DATA CS_STAT_INFO N RMS: 1.797 ppm Count: 28 Average Difference: -0.272 +/- 1.809 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 36 Average Difference: 0.072 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 28 Average Difference: 0.074 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 31 Average Difference: 0.430 +/- 1.872 ppm DATA CS_STAT_INFO CB RMS: 7.083 ppm Count: 26 Average Difference: -3.371 +/- 6.353 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 28 Average Difference: 0.021 +/- 0.422 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 116.752 3.759 RESID 2 (C): HA 4.873 4.873 4.982 -0.109 RESID 2 (C): CA 53.145 53.145 56.012 -2.867 RESID 2 (C): CB 41.921 41.921 29.199 12.722 RESID 2 (C): H 8.866 8.866 8.519 0.347 RESID 3 (P): HA 4.298 4.298 4.263 0.035 RESID 3 (P): C 176.294 176.294 175.804 0.490 RESID 3 (P): CA 63.774 63.774 63.393 0.381 RESID 3 (P): CB 31.891 31.891 30.557 1.334 RESID 4 (Q): N 118.141 118.141 116.629 1.512 RESID 4 (Q): HA 3.894 3.894 4.669 -0.775 RESID 4 (Q): C 176.143 176.143 175.423 0.720 RESID 4 (Q): CA 56.173 56.173 55.386 0.787 RESID 4 (Q): CB 29.568 29.568 30.939 -1.371 RESID 4 (Q): H 7.648 7.648 8.084 -0.436 RESID 5 (G): N 108.656 108.656 106.772 1.884 RESID 5 (G): C 173.733 173.733 173.822 -0.089 RESID 5 (G): CA 45.257 45.257 45.749 -0.492 RESID 5 (G): H 7.759 7.759 7.604 0.155 RESID 6 (R): N 119.446 119.446 120.511 -1.065 RESID 6 (R): HA 4.389 4.389 4.818 -0.429 RESID 6 (R): C 176.780 176.780 177.152 -0.372 RESID 6 (R): CA 55.538 55.538 54.300 1.238 RESID 6 (R): CB 31.543 31.543 31.163 0.380 RESID 6 (R): H 7.865 7.865 7.766 0.099 RESID 7 (G): N 109.318 109.318 109.294 0.024 RESID 7 (G): C 174.275 174.275 174.875 -0.600 RESID 7 (G): CA 46.020 46.020 46.541 -0.521 RESID 7 (G): H 8.529 8.529 8.559 -0.030 RESID 8 (D): N 121.036 121.036 119.512 1.524 RESID 8 (D): HA 4.555 4.555 4.725 -0.170 RESID 8 (D): C 175.562 175.562 176.361 -0.799 RESID 8 (D): CA 53.748 53.748 53.948 -0.200 RESID 8 (D): CB 40.059 40.059 40.843 -0.784 RESID 8 (D): H 8.414 8.414 8.661 -0.247 RESID 9 (W): N 121.704 121.704 122.283 -0.579 RESID 9 (W): HA 4.493 4.493 4.624 -0.131 RESID 9 (W): C 175.498 175.498 175.217 0.281 RESID 9 (W): CA 57.094 57.094 55.946 1.148 RESID 9 (W): CB 29.809 29.809 28.059 1.750 RESID 9 (W): H 7.814 7.814 8.242 -0.428 RESID 10 (A): N 128.588 128.588 127.695 0.893 RESID 10 (A): HA 4.413 4.413 4.426 -0.013 RESID 10 (A): CA 50.270 50.270 50.566 -0.296 RESID 10 (A): CB 18.115 18.115 18.742 -0.627 RESID 10 (A): H 8.163 8.163 7.724 0.439 RESID 11 (P): HA 4.331 4.331 4.871 -0.540 RESID 11 (P): C 176.753 176.753 176.593 0.160 RESID 11 (P): CA 62.996 62.996 61.857 1.139 RESID 11 (P): CB 32.445 32.445 32.551 -0.106 RESID 12 (T): N 119.798 119.798 116.078 3.720 RESID 12 (T): HA 4.512 4.512 4.746 -0.234 RESID 12 (T): C 173.572 173.572 174.682 -1.110 RESID 12 (T): CA 62.099 62.099 61.873 0.226 RESID 12 (T): CB 71.060 71.060 70.563 0.497 RESID 12 (T): H 9.006 9.006 8.487 0.519 RESID 13 (S): N 123.494 123.494 121.841 1.653 RESID 13 (S): HA 4.539 4.539 4.273 0.266 RESID 13 (S): C 172.953 172.953 174.452 -1.499 RESID 13 (S): CA 58.421 58.421 58.323 0.098 RESID 13 (S): CB 63.844 63.844 62.836 1.008 RESID 13 (S): H 8.805 8.805 8.742 0.063 RESID 14 (C): N 116.548 116.548 121.280 -4.732 RESID 14 (C): HA 4.940 4.940 5.033 -0.093 RESID 14 (C): C 172.746 172.746 173.523 -0.777 RESID 14 (C): CA 53.806 53.806 56.715 -2.909 RESID 14 (C): CB 47.605 47.605 31.604 16.001 RESID 14 (C): H 8.265 8.265 8.565 -0.300 RESID 15 (S): N 113.958 113.958 114.100 -0.142 RESID 15 (S): HA 4.531 4.531 4.604 -0.073 RESID 15 (S): C 173.205 173.205 173.766 -0.561 RESID 15 (S): CA 58.826 58.826 58.513 0.313 RESID 15 (S): CB 65.097 65.097 64.749 0.348 RESID 15 (S): H 9.497 9.497 9.170 0.327 RESID 16 (Q): N 118.516 118.516 118.929 -0.413 RESID 16 (Q): HA 4.744 4.744 4.702 0.042 RESID 16 (Q): C 176.335 176.335 174.587 1.748 RESID 16 (Q): CA 53.941 53.941 54.666 -0.725 RESID 16 (Q): CB 31.323 31.323 30.943 0.380 RESID 16 (Q): H 8.049 8.049 7.788 0.261 RESID 17 (D): N 124.190 124.190 121.411 2.779 RESID 17 (D): HA 4.109 4.109 4.450 -0.341 RESID 17 (D): C 178.349 178.349 178.180 0.169 RESID 17 (D): CA 58.947 58.947 57.060 1.887 RESID 17 (D): CB 39.523 39.523 40.224 -0.701 RESID 17 (D): H 9.208 9.208 8.929 0.279 RESID 18 (S): N 112.259 112.259 113.030 -0.771 RESID 18 (S): HA 4.228 4.228 4.269 -0.041 RESID 18 (S): C 175.037 175.037 175.129 -0.092 RESID 18 (S): CA 60.093 60.093 59.981 0.112 RESID 18 (S): CB 62.134 62.134 62.952 -0.818 RESID 18 (S): H 8.371 8.371 8.200 0.171 RESID 19 (D): N 120.750 120.750 120.840 -0.090 RESID 19 (D): HA 4.591 4.591 4.646 -0.055 RESID 19 (D): C 175.958 175.958 176.368 -0.410 RESID 19 (D): CA 55.885 55.885 55.033 0.852 RESID 19 (D): CB 42.022 42.022 41.103 0.919 RESID 19 (D): H 7.697 7.697 7.689 0.008 RESID 20 (C): N 118.125 118.125 116.250 1.875 RESID 20 (C): HA 4.977 4.977 4.708 0.269 RESID 20 (C): C 174.152 174.152 174.549 -0.397 RESID 20 (C): CA 51.981 51.981 57.909 -5.928 RESID 20 (C): CB 39.974 39.974 29.993 9.981 RESID 20 (C): H 7.947 7.947 7.668 0.279 RESID 21 (L): N 121.658 121.658 121.374 0.284 RESID 21 (L): HA 4.167 4.167 4.361 -0.194 RESID 21 (L): C 176.589 176.589 177.425 -0.836 RESID 21 (L): CA 54.886 54.886 54.507 0.380 RESID 21 (L): CB 42.923 42.923 42.737 0.186 RESID 21 (L): H 8.522 8.522 8.328 0.194 RESID 22 (A): N 121.907 121.907 122.590 -0.683 RESID 22 (A): HA 4.072 4.072 4.255 -0.183 RESID 22 (A): C 178.382 178.382 178.501 -0.119 RESID 22 (A): CA 53.965 53.965 53.275 0.690 RESID 22 (A): CB 17.944 17.944 18.640 -0.696 RESID 22 (A): H 8.104 8.104 8.412 -0.308 RESID 23 (G): N 110.790 110.790 110.957 -0.167 RESID 23 (G): C 174.553 174.553 174.307 0.246 RESID 23 (G): CA 44.621 44.621 44.984 -0.363 RESID 23 (G): H 8.644 8.644 8.638 0.006 RESID 24 (C): N 119.431 119.431 119.548 -0.117 RESID 24 (C): HA 4.850 4.850 5.256 -0.406 RESID 24 (C): C 172.768 172.768 173.896 -1.128 RESID 24 (C): CA 54.902 54.902 58.764 -3.862 RESID 24 (C): CB 46.168 46.168 30.064 16.105 RESID 24 (C): H 8.491 8.491 7.622 0.869 RESID 25 (V): N 115.469 115.469 117.382 -1.913 RESID 25 (V): HA 4.367 4.367 4.650 -0.283 RESID 25 (V): C 175.161 175.161 173.712 1.449 RESID 25 (V): CA 59.327 59.327 58.830 0.498 RESID 25 (V): CB 35.035 35.035 34.208 0.827 RESID 25 (V): H 9.324 9.324 9.172 0.152 RESID 26 (C): N 123.350 123.350 120.724 2.626 RESID 26 (C): HA 4.810 4.810 4.695 0.115 RESID 26 (C): C 174.891 174.891 176.012 -1.121 RESID 26 (C): CA 55.199 55.199 58.969 -3.770 RESID 26 (C): CB 38.260 38.260 25.747 12.513 RESID 26 (C): H 9.346 9.346 8.739 0.607 RESID 27 (G): N 117.742 117.742 116.764 0.978 RESID 27 (G): CA 45.458 45.458 44.151 1.307 RESID 27 (G): H 8.259 8.259 8.931 -0.672 RESID 28 (P): HA 4.370 4.370 4.431 -0.061 RESID 28 (P): C 176.720 176.720 176.837 -0.117 RESID 28 (P): CA 64.486 64.486 64.398 0.088 RESID 28 (P): CB 31.553 31.553 31.672 -0.119 RESID 29 (N): N 114.300 114.300 116.415 -2.115 RESID 29 (N): HA 4.649 4.649 4.679 -0.030 RESID 29 (N): C 175.490 175.490 176.408 -0.918 RESID 29 (N): CA 52.335 52.335 52.945 -0.610 RESID 29 (N): CB 37.566 37.566 37.605 -0.039 RESID 29 (N): H 8.061 8.061 8.239 -0.178 RESID 30 (G): N 107.086 107.086 107.124 -0.038 RESID 30 (G): C 173.758 173.758 172.893 0.865 RESID 30 (G): CA 46.312 46.312 45.107 1.205 RESID 30 (G): H 8.294 8.294 7.961 0.333 RESID 31 (F): N 115.129 115.129 118.603 -3.474 RESID 31 (F): HA 5.350 5.350 5.402 -0.052 RESID 31 (F): C 176.773 176.773 175.386 1.387 RESID 31 (F): CA 56.410 56.410 56.147 0.263 RESID 31 (F): CB 42.474 42.474 42.697 -0.223 RESID 31 (F): H 7.167 7.167 8.248 -1.081 RESID 32 (C): N 123.123 123.123 120.642 2.481 RESID 32 (C): HA 5.099 5.099 5.162 -0.062 RESID 32 (C): C 175.875 175.875 175.907 -0.032 RESID 32 (C): CA 55.430 55.430 59.296 -3.866 RESID 32 (C): CB 42.087 42.087 26.431 15.656 RESID 32 (C): H 8.708 8.708 8.927 -0.219 N HA C CA CB H RESID 3 (P): ----- 0.035 0.490 0.381 1.334 ----- RESID 4 (Q): 1.512 -0.775 0.720 0.787 -1.371 -0.436 RESID 5 (G): 1.884 ----- -0.089 -0.492 ----- 0.155 RESID 6 (R): -1.065 -0.429 -0.372 1.238 0.380 0.099 RESID 7 (G): 0.024 ----- -0.600 -0.521 ----- -0.030 RESID 8 (D): 1.524 -0.170 -0.799 -0.200 -0.784 -0.247 RESID 9 (W): -0.579 -0.131 0.281 1.148 1.750 -0.428 RESID 10 (A): 0.893 -0.013 ----- -0.296 -0.627 0.439 RESID 11 (P): ----- -0.540 0.160 1.139 -0.106 ----- RESID 12 (T): 3.720 -0.234 -1.110 0.226 0.497 0.519 RESID 13 (S): 1.653 0.266 -1.499 0.098 1.008 0.063 RESID 14 (C): -4.732 -0.093 -0.777 -2.909 16.001 -0.300 RESID 15 (S): -0.142 -0.073 -0.561 0.313 0.348 0.327 RESID 16 (Q): -0.413 0.042 1.748 -0.725 0.380 0.261 RESID 17 (D): 2.779 -0.341 0.169 1.887 -0.701 0.279 RESID 18 (S): -0.771 -0.041 -0.092 0.112 -0.818 0.171 RESID 19 (D): -0.090 -0.055 -0.410 0.852 0.919 0.008 RESID 20 (C): 1.875 0.269 -0.397 -5.928 9.981 0.279 RESID 21 (L): 0.284 -0.194 -0.836 0.380 0.186 0.194 RESID 22 (A): -0.683 -0.183 -0.119 0.690 -0.696 -0.308 RESID 23 (G): -0.167 ----- 0.246 -0.363 ----- 0.006 RESID 24 (C): -0.117 -0.406 -1.128 -3.862 16.105 0.869 RESID 25 (V): -1.913 -0.283 1.449 0.498 0.827 0.152 RESID 26 (C): 2.626 0.115 -1.121 -3.770 12.513 0.607 RESID 27 (G): 0.978 ----- ----- 1.307 ----- -0.672 RESID 28 (P): ----- -0.061 -0.117 0.088 -0.119 ----- RESID 29 (N): -2.115 -0.030 -0.918 -0.610 -0.039 -0.178 RESID 30 (G): -0.038 ----- 0.865 1.205 ----- 0.333 RESID 31 (F): -3.474 -0.052 1.387 0.263 -0.223 -1.081 RESID 32 (C): 2.481 -0.062 -0.032 -3.866 15.656 -0.219 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 28 Average Difference: -0.346 +/- 1.991 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 36 Average Difference: 0.095 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 28 Average Difference: 0.124 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.893 ppm Count: 31 Average Difference: 0.445 +/- 1.870 ppm DATA CS_STAT_INFO CB RMS: 6.769 ppm Count: 26 Average Difference: -3.274 +/- 6.042 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 28 Average Difference: -0.043 +/- 0.410 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 117.216 3.295 RESID 2 (C): HA 4.873 4.873 4.989 -0.116 RESID 2 (C): CA 53.145 53.145 57.264 -4.119 RESID 2 (C): CB 41.921 41.921 28.756 13.165 RESID 2 (C): H 8.866 8.866 8.141 0.725 RESID 3 (P): HA 4.298 4.298 4.217 0.081 RESID 3 (P): C 176.294 176.294 175.943 0.351 RESID 3 (P): CA 63.774 63.774 63.337 0.437 RESID 3 (P): CB 31.891 31.891 30.709 1.182 RESID 4 (Q): N 118.141 118.141 118.459 -0.318 RESID 4 (Q): HA 3.894 3.894 4.661 -0.767 RESID 4 (Q): C 176.143 176.143 175.433 0.710 RESID 4 (Q): CA 56.173 56.173 55.226 0.947 RESID 4 (Q): CB 29.568 29.568 30.023 -0.455 RESID 4 (Q): H 7.648 7.648 8.116 -0.468 RESID 5 (G): N 108.656 108.656 106.863 1.793 RESID 5 (G): C 173.733 173.733 174.185 -0.452 RESID 5 (G): CA 45.257 45.257 45.078 0.179 RESID 5 (G): H 7.759 7.759 7.689 0.070 RESID 6 (R): N 119.446 119.446 120.482 -1.036 RESID 6 (R): HA 4.389 4.389 4.559 -0.170 RESID 6 (R): C 176.780 176.780 178.097 -1.317 RESID 6 (R): CA 55.538 55.538 55.138 0.400 RESID 6 (R): CB 31.543 31.543 31.136 0.407 RESID 6 (R): H 7.865 7.865 7.621 0.244 RESID 7 (G): N 109.318 109.318 109.856 -0.538 RESID 7 (G): C 174.275 174.275 174.991 -0.716 RESID 7 (G): CA 46.020 46.020 47.029 -1.009 RESID 7 (G): H 8.529 8.529 8.744 -0.215 RESID 8 (D): N 121.036 121.036 120.514 0.522 RESID 8 (D): HA 4.555 4.555 4.715 -0.160 RESID 8 (D): C 175.562 175.562 175.324 0.238 RESID 8 (D): CA 53.748 53.748 53.647 0.101 RESID 8 (D): CB 40.059 40.059 40.210 -0.151 RESID 8 (D): H 8.414 8.414 8.624 -0.210 RESID 9 (W): N 121.704 121.704 121.967 -0.263 RESID 9 (W): HA 4.493 4.493 4.794 -0.301 RESID 9 (W): C 175.498 175.498 175.033 0.465 RESID 9 (W): CA 57.094 57.094 56.023 1.071 RESID 9 (W): CB 29.809 29.809 30.204 -0.395 RESID 9 (W): H 7.814 7.814 7.596 0.218 RESID 10 (A): N 128.588 128.588 128.695 -0.107 RESID 10 (A): HA 4.413 4.413 4.384 0.029 RESID 10 (A): CA 50.270 50.270 50.780 -0.510 RESID 10 (A): CB 18.115 18.115 18.390 -0.275 RESID 10 (A): H 8.163 8.163 8.233 -0.070 RESID 11 (P): HA 4.331 4.331 4.997 -0.666 RESID 11 (P): C 176.753 176.753 176.702 0.051 RESID 11 (P): CA 62.996 62.996 61.904 1.092 RESID 11 (P): CB 32.445 32.445 32.689 -0.244 RESID 12 (T): N 119.798 119.798 117.240 2.558 RESID 12 (T): HA 4.512 4.512 4.716 -0.204 RESID 12 (T): C 173.572 173.572 174.583 -1.011 RESID 12 (T): CA 62.099 62.099 62.142 -0.044 RESID 12 (T): CB 71.060 71.060 70.099 0.961 RESID 12 (T): H 9.006 9.006 8.333 0.673 RESID 13 (S): N 123.494 123.494 121.895 1.599 RESID 13 (S): HA 4.539 4.539 4.342 0.197 RESID 13 (S): C 172.953 172.953 174.380 -1.427 RESID 13 (S): CA 58.421 58.421 58.148 0.273 RESID 13 (S): CB 63.844 63.844 62.989 0.855 RESID 13 (S): H 8.805 8.805 8.716 0.089 RESID 14 (C): N 116.548 116.548 120.635 -4.087 RESID 14 (C): HA 4.940 4.940 4.847 0.093 RESID 14 (C): C 172.746 172.746 173.767 -1.021 RESID 14 (C): CA 53.806 53.806 56.714 -2.908 RESID 14 (C): CB 47.605 47.605 31.660 15.945 RESID 14 (C): H 8.265 8.265 8.491 -0.226 RESID 15 (S): N 113.958 113.958 114.304 -0.346 RESID 15 (S): HA 4.531 4.531 4.603 -0.071 RESID 15 (S): C 173.205 173.205 173.963 -0.758 RESID 15 (S): CA 58.826 58.826 58.999 -0.173 RESID 15 (S): CB 65.097 65.097 64.899 0.198 RESID 15 (S): H 9.497 9.497 9.076 0.421 RESID 16 (Q): N 118.516 118.516 119.390 -0.874 RESID 16 (Q): HA 4.744 4.744 4.756 -0.012 RESID 16 (Q): C 176.335 176.335 174.638 1.697 RESID 16 (Q): CA 53.941 53.941 54.689 -0.748 RESID 16 (Q): CB 31.323 31.323 30.930 0.393 RESID 16 (Q): H 8.049 8.049 7.831 0.218 RESID 17 (D): N 124.190 124.190 121.724 2.466 RESID 17 (D): HA 4.109 4.109 4.467 -0.358 RESID 17 (D): C 178.349 178.349 177.854 0.495 RESID 17 (D): CA 58.947 58.947 57.062 1.885 RESID 17 (D): CB 39.523 39.523 40.350 -0.827 RESID 17 (D): H 9.208 9.208 8.874 0.334 RESID 18 (S): N 112.259 112.259 111.097 1.162 RESID 18 (S): HA 4.228 4.228 4.296 -0.068 RESID 18 (S): C 175.037 175.037 174.571 0.466 RESID 18 (S): CA 60.093 60.093 59.340 0.753 RESID 18 (S): CB 62.134 62.134 62.805 -0.671 RESID 18 (S): H 8.371 8.371 8.089 0.282 RESID 19 (D): N 120.750 120.750 121.247 -0.497 RESID 19 (D): HA 4.591 4.591 4.792 -0.201 RESID 19 (D): C 175.958 175.958 176.092 -0.134 RESID 19 (D): CA 55.885 55.885 54.635 1.250 RESID 19 (D): CB 42.022 42.022 41.432 0.590 RESID 19 (D): H 7.697 7.697 7.961 -0.264 RESID 20 (C): N 118.125 118.125 116.859 1.266 RESID 20 (C): HA 4.977 4.977 4.706 0.271 RESID 20 (C): C 174.152 174.152 174.854 -0.702 RESID 20 (C): CA 51.981 51.981 58.223 -6.242 RESID 20 (C): CB 39.974 39.974 29.881 10.093 RESID 20 (C): H 7.947 7.947 7.655 0.292 RESID 21 (L): N 121.658 121.658 121.629 0.029 RESID 21 (L): HA 4.167 4.167 4.354 -0.187 RESID 21 (L): C 176.589 176.589 177.380 -0.791 RESID 21 (L): CA 54.886 54.886 54.429 0.457 RESID 21 (L): CB 42.923 42.923 42.752 0.171 RESID 21 (L): H 8.522 8.522 8.448 0.074 RESID 22 (A): N 121.907 121.907 123.414 -1.507 RESID 22 (A): HA 4.072 4.072 4.145 -0.073 RESID 22 (A): C 178.382 178.382 178.524 -0.142 RESID 22 (A): CA 53.965 53.965 53.643 0.322 RESID 22 (A): CB 17.944 17.944 18.289 -0.345 RESID 22 (A): H 8.104 8.104 8.473 -0.369 RESID 23 (G): N 110.790 110.790 112.328 -1.538 RESID 23 (G): C 174.553 174.553 174.725 -0.172 RESID 23 (G): CA 44.621 44.621 44.775 -0.154 RESID 23 (G): H 8.644 8.644 8.749 -0.105 RESID 24 (C): N 119.431 119.431 119.296 0.135 RESID 24 (C): HA 4.850 4.850 4.817 0.033 RESID 24 (C): C 172.768 172.768 174.125 -1.357 RESID 24 (C): CA 54.902 54.902 58.562 -3.659 RESID 24 (C): CB 46.168 46.168 29.237 16.931 RESID 24 (C): H 8.491 8.491 7.782 0.709 RESID 25 (V): N 115.469 115.469 117.106 -1.637 RESID 25 (V): HA 4.367 4.367 4.803 -0.436 RESID 25 (V): C 175.161 175.161 173.908 1.253 RESID 25 (V): CA 59.327 59.327 58.830 0.497 RESID 25 (V): CB 35.035 35.035 34.501 0.534 RESID 25 (V): H 9.324 9.324 8.893 0.431 RESID 26 (C): N 123.350 123.350 121.481 1.869 RESID 26 (C): HA 4.810 4.810 4.798 0.012 RESID 26 (C): C 174.891 174.891 176.058 -1.167 RESID 26 (C): CA 55.199 55.199 58.787 -3.588 RESID 26 (C): CB 38.260 38.260 25.595 12.665 RESID 26 (C): H 9.346 9.346 8.805 0.541 RESID 27 (G): N 117.742 117.742 116.730 1.012 RESID 27 (G): CA 45.458 45.458 44.031 1.427 RESID 27 (G): H 8.259 8.259 8.908 -0.649 RESID 28 (P): HA 4.370 4.370 4.427 -0.057 RESID 28 (P): C 176.720 176.720 176.894 -0.174 RESID 28 (P): CA 64.486 64.486 64.427 0.059 RESID 28 (P): CB 31.553 31.553 31.663 -0.110 RESID 29 (N): N 114.300 114.300 116.600 -2.300 RESID 29 (N): HA 4.649 4.649 4.677 -0.028 RESID 29 (N): C 175.490 175.490 176.483 -0.993 RESID 29 (N): CA 52.335 52.335 53.112 -0.777 RESID 29 (N): CB 37.566 37.566 37.684 -0.118 RESID 29 (N): H 8.061 8.061 8.270 -0.209 RESID 30 (G): N 107.086 107.086 107.041 0.045 RESID 30 (G): C 173.758 173.758 172.937 0.821 RESID 30 (G): CA 46.312 46.312 45.003 1.309 RESID 30 (G): H 8.294 8.294 7.920 0.374 RESID 31 (F): N 115.129 115.129 118.418 -3.289 RESID 31 (F): HA 5.350 5.350 5.323 0.027 RESID 31 (F): C 176.773 176.773 175.272 1.501 RESID 31 (F): CA 56.410 56.410 56.318 0.092 RESID 31 (F): CB 42.474 42.474 42.775 -0.301 RESID 31 (F): H 7.167 7.167 8.411 -1.244 RESID 32 (C): N 123.123 123.123 120.633 2.490 RESID 32 (C): HA 5.099 5.099 5.188 -0.089 RESID 32 (C): C 175.875 175.875 175.635 0.240 RESID 32 (C): CA 55.430 55.430 59.566 -4.136 RESID 32 (C): CB 42.087 42.087 26.442 15.645 RESID 32 (C): H 8.708 8.708 8.789 -0.081 N HA C CA CB H RESID 3 (P): ----- 0.081 0.351 0.437 1.182 ----- RESID 4 (Q): -0.318 -0.767 0.710 0.947 -0.455 -0.468 RESID 5 (G): 1.793 ----- -0.452 0.179 ----- 0.070 RESID 6 (R): -1.036 -0.170 -1.317 0.400 0.407 0.244 RESID 7 (G): -0.538 ----- -0.716 -1.009 ----- -0.215 RESID 8 (D): 0.522 -0.160 0.238 0.101 -0.151 -0.210 RESID 9 (W): -0.263 -0.301 0.465 1.071 -0.395 0.218 RESID 10 (A): -0.107 0.029 ----- -0.510 -0.275 -0.070 RESID 11 (P): ----- -0.666 0.051 1.092 -0.244 ----- RESID 12 (T): 2.558 -0.204 -1.011 -0.044 0.961 0.673 RESID 13 (S): 1.599 0.197 -1.427 0.273 0.855 0.089 RESID 14 (C): -4.087 0.093 -1.021 -2.908 15.945 -0.226 RESID 15 (S): -0.346 -0.071 -0.758 -0.173 0.198 0.421 RESID 16 (Q): -0.874 -0.012 1.697 -0.748 0.393 0.218 RESID 17 (D): 2.466 -0.358 0.495 1.885 -0.827 0.334 RESID 18 (S): 1.162 -0.068 0.466 0.753 -0.671 0.282 RESID 19 (D): -0.497 -0.201 -0.134 1.250 0.590 -0.264 RESID 20 (C): 1.266 0.271 -0.702 -6.242 10.093 0.292 RESID 21 (L): 0.029 -0.187 -0.791 0.457 0.171 0.074 RESID 22 (A): -1.507 -0.073 -0.142 0.322 -0.345 -0.369 RESID 23 (G): -1.538 ----- -0.172 -0.154 ----- -0.105 RESID 24 (C): 0.135 0.033 -1.357 -3.659 16.931 0.709 RESID 25 (V): -1.637 -0.436 1.253 0.497 0.534 0.431 RESID 26 (C): 1.869 0.012 -1.167 -3.588 12.665 0.541 RESID 27 (G): 1.012 ----- ----- 1.427 ----- -0.649 RESID 28 (P): ----- -0.057 -0.174 0.059 -0.110 ----- RESID 29 (N): -2.300 -0.028 -0.993 -0.777 -0.118 -0.209 RESID 30 (G): 0.045 ----- 0.821 1.309 ----- 0.374 RESID 31 (F): -3.289 0.027 1.501 0.092 -0.301 -1.244 RESID 32 (C): 2.490 -0.089 0.240 -4.136 15.645 -0.081 DATA CS_STAT_INFO N RMS: 1.753 ppm Count: 28 Average Difference: -0.068 +/- 1.784 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 36 Average Difference: 0.085 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 28 Average Difference: 0.144 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 2.000 ppm Count: 31 Average Difference: 0.501 +/- 1.968 ppm DATA CS_STAT_INFO CB RMS: 6.870 ppm Count: 26 Average Difference: -3.302 +/- 6.144 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 28 Average Difference: -0.057 +/- 0.440 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.417 2.094 RESID 2 (C): HA 4.873 4.873 4.942 -0.069 RESID 2 (C): CA 53.145 53.145 56.691 -3.546 RESID 2 (C): CB 41.921 41.921 29.841 12.079 RESID 2 (C): H 8.866 8.866 8.357 0.509 RESID 3 (P): HA 4.298 4.298 4.229 0.069 RESID 3 (P): C 176.294 176.294 175.845 0.449 RESID 3 (P): CA 63.774 63.774 63.372 0.402 RESID 3 (P): CB 31.891 31.891 30.706 1.185 RESID 4 (Q): N 118.141 118.141 118.055 0.086 RESID 4 (Q): HA 3.894 3.894 4.673 -0.779 RESID 4 (Q): C 176.143 176.143 175.286 0.857 RESID 4 (Q): CA 56.173 56.173 55.368 0.805 RESID 4 (Q): CB 29.568 29.568 30.905 -1.337 RESID 4 (Q): H 7.648 7.648 8.305 -0.657 RESID 5 (G): N 108.656 108.656 107.181 1.475 RESID 5 (G): C 173.733 173.733 173.856 -0.123 RESID 5 (G): CA 45.257 45.257 45.440 -0.183 RESID 5 (G): H 7.759 7.759 7.806 -0.047 RESID 6 (R): N 119.446 119.446 120.304 -0.858 RESID 6 (R): HA 4.389 4.389 4.608 -0.219 RESID 6 (R): C 176.780 176.780 178.123 -1.343 RESID 6 (R): CA 55.538 55.538 54.792 0.746 RESID 6 (R): CB 31.543 31.543 31.617 -0.074 RESID 6 (R): H 7.865 7.865 7.695 0.170 RESID 7 (G): N 109.318 109.318 110.110 -0.792 RESID 7 (G): C 174.275 174.275 174.957 -0.682 RESID 7 (G): CA 46.020 46.020 47.282 -1.262 RESID 7 (G): H 8.529 8.529 8.749 -0.220 RESID 8 (D): N 121.036 121.036 120.183 0.853 RESID 8 (D): HA 4.555 4.555 4.683 -0.128 RESID 8 (D): C 175.562 175.562 175.917 -0.355 RESID 8 (D): CA 53.748 53.748 53.751 -0.003 RESID 8 (D): CB 40.059 40.059 40.534 -0.475 RESID 8 (D): H 8.414 8.414 8.657 -0.243 RESID 9 (W): N 121.704 121.704 122.985 -1.281 RESID 9 (W): HA 4.493 4.493 4.719 -0.226 RESID 9 (W): C 175.498 175.498 175.087 0.411 RESID 9 (W): CA 57.094 57.094 55.998 1.096 RESID 9 (W): CB 29.809 29.809 28.298 1.511 RESID 9 (W): H 7.814 7.814 7.716 0.098 RESID 10 (A): N 128.588 128.588 127.987 0.601 RESID 10 (A): HA 4.413 4.413 4.389 0.024 RESID 10 (A): CA 50.270 50.270 50.677 -0.407 RESID 10 (A): CB 18.115 18.115 18.540 -0.425 RESID 10 (A): H 8.163 8.163 7.661 0.502 RESID 11 (P): HA 4.331 4.331 4.983 -0.652 RESID 11 (P): C 176.753 176.753 176.861 -0.108 RESID 11 (P): CA 62.996 62.996 62.034 0.962 RESID 11 (P): CB 32.445 32.445 32.581 -0.136 RESID 12 (T): N 119.798 119.798 117.539 2.259 RESID 12 (T): HA 4.512 4.512 4.713 -0.201 RESID 12 (T): C 173.572 173.572 174.763 -1.191 RESID 12 (T): CA 62.099 62.099 62.078 0.021 RESID 12 (T): CB 71.060 71.060 69.788 1.272 RESID 12 (T): H 9.006 9.006 8.551 0.455 RESID 13 (S): N 123.494 123.494 122.206 1.288 RESID 13 (S): HA 4.539 4.539 4.208 0.331 RESID 13 (S): C 172.953 172.953 174.387 -1.434 RESID 13 (S): CA 58.421 58.421 58.445 -0.024 RESID 13 (S): CB 63.844 63.844 63.018 0.826 RESID 13 (S): H 8.805 8.805 8.797 0.008 RESID 14 (C): N 116.548 116.548 120.014 -3.466 RESID 14 (C): HA 4.940 4.940 4.883 0.057 RESID 14 (C): C 172.746 172.746 173.397 -0.651 RESID 14 (C): CA 53.806 53.806 56.769 -2.963 RESID 14 (C): CB 47.605 47.605 31.598 16.007 RESID 14 (C): H 8.265 8.265 8.424 -0.159 RESID 15 (S): N 113.958 113.958 113.911 0.047 RESID 15 (S): HA 4.531 4.531 4.672 -0.141 RESID 15 (S): C 173.205 173.205 173.683 -0.478 RESID 15 (S): CA 58.826 58.826 58.524 0.302 RESID 15 (S): CB 65.097 65.097 65.192 -0.095 RESID 15 (S): H 9.497 9.497 9.135 0.362 RESID 16 (Q): N 118.516 118.516 118.843 -0.327 RESID 16 (Q): HA 4.744 4.744 4.572 0.172 RESID 16 (Q): C 176.335 176.335 174.665 1.670 RESID 16 (Q): CA 53.941 53.941 54.556 -0.615 RESID 16 (Q): CB 31.323 31.323 31.511 -0.188 RESID 16 (Q): H 8.049 8.049 7.793 0.256 RESID 17 (D): N 124.190 124.190 122.359 1.831 RESID 17 (D): HA 4.109 4.109 4.369 -0.260 RESID 17 (D): C 178.349 178.349 177.821 0.528 RESID 17 (D): CA 58.947 58.947 56.985 1.962 RESID 17 (D): CB 39.523 39.523 40.421 -0.898 RESID 17 (D): H 9.208 9.208 8.782 0.426 RESID 18 (S): N 112.259 112.259 112.060 0.199 RESID 18 (S): HA 4.228 4.228 4.242 -0.014 RESID 18 (S): C 175.037 175.037 174.919 0.118 RESID 18 (S): CA 60.093 60.093 59.849 0.244 RESID 18 (S): CB 62.134 62.134 62.803 -0.669 RESID 18 (S): H 8.371 8.371 8.136 0.235 RESID 19 (D): N 120.750 120.750 121.009 -0.259 RESID 19 (D): HA 4.591 4.591 4.702 -0.111 RESID 19 (D): C 175.958 175.958 176.421 -0.463 RESID 19 (D): CA 55.885 55.885 54.862 1.023 RESID 19 (D): CB 42.022 42.022 41.208 0.814 RESID 19 (D): H 7.697 7.697 7.838 -0.141 RESID 20 (C): N 118.125 118.125 116.561 1.564 RESID 20 (C): HA 4.977 4.977 4.638 0.339 RESID 20 (C): C 174.152 174.152 175.065 -0.913 RESID 20 (C): CA 51.981 51.981 58.459 -6.479 RESID 20 (C): CB 39.974 39.974 29.500 10.475 RESID 20 (C): H 7.947 7.947 7.677 0.270 RESID 21 (L): N 121.658 121.658 121.152 0.506 RESID 21 (L): HA 4.167 4.167 4.393 -0.226 RESID 21 (L): C 176.589 176.589 177.518 -0.929 RESID 21 (L): CA 54.886 54.886 54.323 0.563 RESID 21 (L): CB 42.923 42.923 42.808 0.115 RESID 21 (L): H 8.522 8.522 8.470 0.052 RESID 22 (A): N 121.907 121.907 123.079 -1.172 RESID 22 (A): HA 4.072 4.072 4.160 -0.088 RESID 22 (A): C 178.382 178.382 178.553 -0.171 RESID 22 (A): CA 53.965 53.965 53.597 0.368 RESID 22 (A): CB 17.944 17.944 18.210 -0.266 RESID 22 (A): H 8.104 8.104 8.469 -0.365 RESID 23 (G): N 110.790 110.790 112.478 -1.688 RESID 23 (G): C 174.553 174.553 174.787 -0.234 RESID 23 (G): CA 44.621 44.621 44.758 -0.137 RESID 23 (G): H 8.644 8.644 8.761 -0.117 RESID 24 (C): N 119.431 119.431 119.255 0.176 RESID 24 (C): HA 4.850 4.850 4.970 -0.120 RESID 24 (C): C 172.768 172.768 174.354 -1.586 RESID 24 (C): CA 54.902 54.902 58.300 -3.398 RESID 24 (C): CB 46.168 46.168 29.139 17.029 RESID 24 (C): H 8.491 8.491 7.756 0.735 RESID 25 (V): N 115.469 115.469 116.430 -0.961 RESID 25 (V): HA 4.367 4.367 4.634 -0.267 RESID 25 (V): C 175.161 175.161 173.828 1.333 RESID 25 (V): CA 59.327 59.327 58.767 0.559 RESID 25 (V): CB 35.035 35.035 34.296 0.739 RESID 25 (V): H 9.324 9.324 8.893 0.431 RESID 26 (C): N 123.350 123.350 120.923 2.427 RESID 26 (C): HA 4.810 4.810 4.774 0.036 RESID 26 (C): C 174.891 174.891 175.878 -0.987 RESID 26 (C): CA 55.199 55.199 58.627 -3.428 RESID 26 (C): CB 38.260 38.260 25.808 12.452 RESID 26 (C): H 9.346 9.346 8.895 0.451 RESID 27 (G): N 117.742 117.742 116.718 1.024 RESID 27 (G): CA 45.458 45.458 44.034 1.424 RESID 27 (G): H 8.259 8.259 8.966 -0.707 RESID 28 (P): HA 4.370 4.370 4.414 -0.044 RESID 28 (P): C 176.720 176.720 176.851 -0.131 RESID 28 (P): CA 64.486 64.486 64.432 0.054 RESID 28 (P): CB 31.553 31.553 31.663 -0.110 RESID 29 (N): N 114.300 114.300 116.467 -2.167 RESID 29 (N): HA 4.649 4.649 4.686 -0.037 RESID 29 (N): C 175.490 175.490 176.457 -0.967 RESID 29 (N): CA 52.335 52.335 52.994 -0.659 RESID 29 (N): CB 37.566 37.566 37.663 -0.097 RESID 29 (N): H 8.061 8.061 8.234 -0.173 RESID 30 (G): N 107.086 107.086 107.169 -0.083 RESID 30 (G): C 173.758 173.758 172.884 0.874 RESID 30 (G): CA 46.312 46.312 45.092 1.220 RESID 30 (G): H 8.294 8.294 7.956 0.338 RESID 31 (F): N 115.129 115.129 118.333 -3.204 RESID 31 (F): HA 5.350 5.350 5.251 0.099 RESID 31 (F): C 176.773 176.773 175.123 1.650 RESID 31 (F): CA 56.410 56.410 56.325 0.085 RESID 31 (F): CB 42.474 42.474 42.760 -0.286 RESID 31 (F): H 7.167 7.167 8.265 -1.098 RESID 32 (C): N 123.123 123.123 120.209 2.914 RESID 32 (C): HA 5.099 5.099 5.193 -0.094 RESID 32 (C): C 175.875 175.875 175.917 -0.042 RESID 32 (C): CA 55.430 55.430 59.303 -3.873 RESID 32 (C): CB 42.087 42.087 26.433 15.654 RESID 32 (C): H 8.708 8.708 8.880 -0.172 N HA C CA CB H RESID 3 (P): ----- 0.069 0.449 0.402 1.185 ----- RESID 4 (Q): 0.086 -0.779 0.857 0.805 -1.337 -0.657 RESID 5 (G): 1.475 ----- -0.123 -0.183 ----- -0.047 RESID 6 (R): -0.858 -0.219 -1.343 0.746 -0.074 0.170 RESID 7 (G): -0.792 ----- -0.682 -1.262 ----- -0.220 RESID 8 (D): 0.853 -0.128 -0.355 -0.003 -0.475 -0.243 RESID 9 (W): -1.281 -0.226 0.411 1.096 1.511 0.098 RESID 10 (A): 0.601 0.024 ----- -0.407 -0.425 0.502 RESID 11 (P): ----- -0.652 -0.108 0.962 -0.136 ----- RESID 12 (T): 2.259 -0.201 -1.191 0.021 1.272 0.455 RESID 13 (S): 1.288 0.331 -1.434 -0.024 0.826 0.008 RESID 14 (C): -3.466 0.057 -0.651 -2.963 16.007 -0.159 RESID 15 (S): 0.047 -0.141 -0.478 0.302 -0.095 0.362 RESID 16 (Q): -0.327 0.172 1.670 -0.615 -0.188 0.256 RESID 17 (D): 1.831 -0.260 0.528 1.962 -0.898 0.426 RESID 18 (S): 0.199 -0.014 0.118 0.244 -0.669 0.235 RESID 19 (D): -0.259 -0.111 -0.463 1.023 0.814 -0.141 RESID 20 (C): 1.564 0.339 -0.913 -6.479 10.475 0.270 RESID 21 (L): 0.506 -0.226 -0.929 0.563 0.115 0.052 RESID 22 (A): -1.172 -0.088 -0.171 0.368 -0.266 -0.365 RESID 23 (G): -1.688 ----- -0.234 -0.137 ----- -0.117 RESID 24 (C): 0.176 -0.120 -1.586 -3.398 17.029 0.735 RESID 25 (V): -0.961 -0.267 1.333 0.559 0.739 0.431 RESID 26 (C): 2.427 0.036 -0.987 -3.428 12.452 0.451 RESID 27 (G): 1.024 ----- ----- 1.424 ----- -0.707 RESID 28 (P): ----- -0.044 -0.131 0.054 -0.110 ----- RESID 29 (N): -2.167 -0.037 -0.967 -0.659 -0.097 -0.173 RESID 30 (G): -0.083 ----- 0.874 1.220 ----- 0.338 RESID 31 (F): -3.204 0.099 1.650 0.085 -0.286 -1.098 RESID 32 (C): 2.914 -0.094 -0.042 -3.873 15.654 -0.172 DATA CS_STAT_INFO N RMS: 1.596 ppm Count: 28 Average Difference: -0.110 +/- 1.621 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 36 Average Difference: 0.070 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 28 Average Difference: 0.175 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.943 ppm Count: 31 Average Difference: 0.488 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 6.830 ppm Count: 26 Average Difference: -3.273 +/- 6.113 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 28 Average Difference: -0.043 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 116.532 3.979 RESID 2 (C): HA 4.873 4.873 4.973 -0.100 RESID 2 (C): CA 53.145 53.145 56.213 -3.068 RESID 2 (C): CB 41.921 41.921 29.154 12.767 RESID 2 (C): H 8.866 8.866 8.538 0.328 RESID 3 (P): HA 4.298 4.298 4.253 0.045 RESID 3 (P): C 176.294 176.294 175.517 0.777 RESID 3 (P): CA 63.774 63.774 63.285 0.489 RESID 3 (P): CB 31.891 31.891 30.185 1.706 RESID 4 (Q): N 118.141 118.141 117.273 0.868 RESID 4 (Q): HA 3.894 3.894 4.667 -0.772 RESID 4 (Q): C 176.143 176.143 174.968 1.175 RESID 4 (Q): CA 56.173 56.173 55.157 1.016 RESID 4 (Q): CB 29.568 29.568 30.709 -1.141 RESID 4 (Q): H 7.648 7.648 8.194 -0.546 RESID 5 (G): N 108.656 108.656 106.754 1.902 RESID 5 (G): C 173.733 173.733 173.793 -0.060 RESID 5 (G): CA 45.257 45.257 45.763 -0.506 RESID 5 (G): H 7.759 7.759 7.672 0.087 RESID 6 (R): N 119.446 119.446 120.453 -1.007 RESID 6 (R): HA 4.389 4.389 4.888 -0.499 RESID 6 (R): C 176.780 176.780 178.110 -1.330 RESID 6 (R): CA 55.538 55.538 53.991 1.547 RESID 6 (R): CB 31.543 31.543 31.137 0.406 RESID 6 (R): H 7.865 7.865 8.180 -0.315 RESID 7 (G): N 109.318 109.318 109.989 -0.671 RESID 7 (G): C 174.275 174.275 174.921 -0.646 RESID 7 (G): CA 46.020 46.020 46.738 -0.718 RESID 7 (G): H 8.529 8.529 8.644 -0.115 RESID 8 (D): N 121.036 121.036 120.384 0.652 RESID 8 (D): HA 4.555 4.555 4.646 -0.092 RESID 8 (D): C 175.562 175.562 175.217 0.345 RESID 8 (D): CA 53.748 53.748 53.620 0.128 RESID 8 (D): CB 40.059 40.059 40.138 -0.079 RESID 8 (D): H 8.414 8.414 8.657 -0.243 RESID 9 (W): N 121.704 121.704 122.545 -0.841 RESID 9 (W): HA 4.493 4.493 4.835 -0.342 RESID 9 (W): C 175.498 175.498 174.745 0.753 RESID 9 (W): CA 57.094 57.094 56.048 1.046 RESID 9 (W): CB 29.809 29.809 29.768 0.041 RESID 9 (W): H 7.814 7.814 7.471 0.343 RESID 10 (A): N 128.588 128.588 127.434 1.154 RESID 10 (A): HA 4.413 4.413 4.424 -0.011 RESID 10 (A): CA 50.270 50.270 50.763 -0.493 RESID 10 (A): CB 18.115 18.115 18.679 -0.564 RESID 10 (A): H 8.163 8.163 8.362 -0.199 RESID 11 (P): HA 4.331 4.331 5.065 -0.734 RESID 11 (P): C 176.753 176.753 176.748 0.005 RESID 11 (P): CA 62.996 62.996 62.279 0.717 RESID 11 (P): CB 32.445 32.445 32.727 -0.282 RESID 12 (T): N 119.798 119.798 117.150 2.648 RESID 12 (T): HA 4.512 4.512 4.755 -0.243 RESID 12 (T): C 173.572 173.572 174.317 -0.745 RESID 12 (T): CA 62.099 62.099 61.515 0.584 RESID 12 (T): CB 71.060 71.060 70.641 0.419 RESID 12 (T): H 9.006 9.006 8.383 0.623 RESID 13 (S): N 123.494 123.494 122.727 0.767 RESID 13 (S): HA 4.539 4.539 4.085 0.454 RESID 13 (S): C 172.953 172.953 174.778 -1.825 RESID 13 (S): CA 58.421 58.421 57.888 0.533 RESID 13 (S): CB 63.844 63.844 62.977 0.867 RESID 13 (S): H 8.805 8.805 8.659 0.146 RESID 14 (C): N 116.548 116.548 120.619 -4.071 RESID 14 (C): HA 4.940 4.940 4.705 0.235 RESID 14 (C): C 172.746 172.746 173.501 -0.755 RESID 14 (C): CA 53.806 53.806 56.819 -3.013 RESID 14 (C): CB 47.605 47.605 31.199 16.406 RESID 14 (C): H 8.265 8.265 8.228 0.037 RESID 15 (S): N 113.958 113.958 113.931 0.027 RESID 15 (S): HA 4.531 4.531 4.660 -0.129 RESID 15 (S): C 173.205 173.205 173.671 -0.466 RESID 15 (S): CA 58.826 58.826 58.605 0.221 RESID 15 (S): CB 65.097 65.097 65.204 -0.107 RESID 15 (S): H 9.497 9.497 9.090 0.407 RESID 16 (Q): N 118.516 118.516 118.643 -0.127 RESID 16 (Q): HA 4.744 4.744 4.550 0.194 RESID 16 (Q): C 176.335 176.335 174.659 1.676 RESID 16 (Q): CA 53.941 53.941 54.637 -0.696 RESID 16 (Q): CB 31.323 31.323 31.311 0.012 RESID 16 (Q): H 8.049 8.049 7.750 0.299 RESID 17 (D): N 124.190 124.190 121.836 2.354 RESID 17 (D): HA 4.109 4.109 4.439 -0.330 RESID 17 (D): C 178.349 178.349 177.751 0.598 RESID 17 (D): CA 58.947 58.947 56.930 2.017 RESID 17 (D): CB 39.523 39.523 40.474 -0.951 RESID 17 (D): H 9.208 9.208 8.769 0.439 RESID 18 (S): N 112.259 112.259 111.480 0.779 RESID 18 (S): HA 4.228 4.228 4.266 -0.038 RESID 18 (S): C 175.037 175.037 174.801 0.236 RESID 18 (S): CA 60.093 60.093 59.655 0.438 RESID 18 (S): CB 62.134 62.134 62.846 -0.712 RESID 18 (S): H 8.371 8.371 8.113 0.258 RESID 19 (D): N 120.750 120.750 121.348 -0.598 RESID 19 (D): HA 4.591 4.591 4.715 -0.124 RESID 19 (D): C 175.958 175.958 176.362 -0.404 RESID 19 (D): CA 55.885 55.885 54.839 1.046 RESID 19 (D): CB 42.022 42.022 41.188 0.834 RESID 19 (D): H 7.697 7.697 7.789 -0.092 RESID 20 (C): N 118.125 118.125 116.445 1.680 RESID 20 (C): HA 4.977 4.977 4.683 0.294 RESID 20 (C): C 174.152 174.152 174.703 -0.551 RESID 20 (C): CA 51.981 51.981 58.023 -6.042 RESID 20 (C): CB 39.974 39.974 29.763 10.211 RESID 20 (C): H 7.947 7.947 7.675 0.272 RESID 21 (L): N 121.658 121.658 121.229 0.429 RESID 21 (L): HA 4.167 4.167 4.363 -0.196 RESID 21 (L): C 176.589 176.589 177.523 -0.934 RESID 21 (L): CA 54.886 54.886 54.336 0.550 RESID 21 (L): CB 42.923 42.923 42.605 0.318 RESID 21 (L): H 8.522 8.522 8.294 0.228 RESID 22 (A): N 121.907 121.907 123.042 -1.135 RESID 22 (A): HA 4.072 4.072 4.137 -0.065 RESID 22 (A): C 178.382 178.382 178.522 -0.140 RESID 22 (A): CA 53.965 53.965 53.602 0.363 RESID 22 (A): CB 17.944 17.944 18.169 -0.226 RESID 22 (A): H 8.104 8.104 8.464 -0.360 RESID 23 (G): N 110.790 110.790 111.989 -1.199 RESID 23 (G): C 174.553 174.553 174.733 -0.180 RESID 23 (G): CA 44.621 44.621 44.775 -0.154 RESID 23 (G): H 8.644 8.644 8.678 -0.034 RESID 24 (C): N 119.431 119.431 120.175 -0.744 RESID 24 (C): HA 4.850 4.850 4.935 -0.085 RESID 24 (C): C 172.768 172.768 174.430 -1.662 RESID 24 (C): CA 54.902 54.902 59.829 -4.927 RESID 24 (C): CB 46.168 46.168 29.117 17.051 RESID 24 (C): H 8.491 8.491 7.768 0.723 RESID 25 (V): N 115.469 115.469 119.420 -3.951 RESID 25 (V): HA 4.367 4.367 4.802 -0.435 RESID 25 (V): C 175.161 175.161 173.792 1.369 RESID 25 (V): CA 59.327 59.327 58.691 0.636 RESID 25 (V): CB 35.035 35.035 34.585 0.450 RESID 25 (V): H 9.324 9.324 9.003 0.321 RESID 26 (C): N 123.350 123.350 121.703 1.647 RESID 26 (C): HA 4.810 4.810 4.777 0.033 RESID 26 (C): C 174.891 174.891 176.040 -1.149 RESID 26 (C): CA 55.199 55.199 58.793 -3.594 RESID 26 (C): CB 38.260 38.260 25.547 12.713 RESID 26 (C): H 9.346 9.346 8.843 0.503 RESID 27 (G): N 117.742 117.742 116.714 1.028 RESID 27 (G): CA 45.458 45.458 44.115 1.343 RESID 27 (G): H 8.259 8.259 8.874 -0.616 RESID 28 (P): HA 4.370 4.370 4.429 -0.059 RESID 28 (P): C 176.720 176.720 176.851 -0.131 RESID 28 (P): CA 64.486 64.486 64.457 0.030 RESID 28 (P): CB 31.553 31.553 31.638 -0.085 RESID 29 (N): N 114.300 114.300 116.465 -2.165 RESID 29 (N): HA 4.649 4.649 4.693 -0.044 RESID 29 (N): C 175.490 175.490 176.532 -1.042 RESID 29 (N): CA 52.335 52.335 52.944 -0.609 RESID 29 (N): CB 37.566 37.566 37.519 0.047 RESID 29 (N): H 8.061 8.061 8.227 -0.166 RESID 30 (G): N 107.086 107.086 107.379 -0.293 RESID 30 (G): C 173.758 173.758 172.982 0.776 RESID 30 (G): CA 46.312 46.312 45.312 1.000 RESID 30 (G): H 8.294 8.294 8.025 0.269 RESID 31 (F): N 115.129 115.129 118.272 -3.143 RESID 31 (F): HA 5.350 5.350 5.255 0.095 RESID 31 (F): C 176.773 176.773 175.213 1.560 RESID 31 (F): CA 56.410 56.410 56.415 -0.005 RESID 31 (F): CB 42.474 42.474 42.842 -0.368 RESID 31 (F): H 7.167 7.167 8.272 -1.105 RESID 32 (C): N 123.123 123.123 121.121 2.002 RESID 32 (C): HA 5.099 5.099 5.151 -0.052 RESID 32 (C): C 175.875 175.875 175.839 0.036 RESID 32 (C): CA 55.430 55.430 59.375 -3.945 RESID 32 (C): CB 42.087 42.087 26.543 15.544 RESID 32 (C): H 8.708 8.708 8.958 -0.250 N HA C CA CB H RESID 3 (P): ----- 0.045 0.777 0.489 1.706 ----- RESID 4 (Q): 0.868 -0.772 1.175 1.016 -1.141 -0.546 RESID 5 (G): 1.902 ----- -0.060 -0.506 ----- 0.087 RESID 6 (R): -1.007 -0.499 -1.330 1.547 0.406 -0.315 RESID 7 (G): -0.671 ----- -0.646 -0.718 ----- -0.115 RESID 8 (D): 0.652 -0.092 0.345 0.128 -0.079 -0.243 RESID 9 (W): -0.841 -0.342 0.753 1.046 0.041 0.343 RESID 10 (A): 1.154 -0.011 ----- -0.493 -0.564 -0.199 RESID 11 (P): ----- -0.734 0.005 0.717 -0.282 ----- RESID 12 (T): 2.648 -0.243 -0.745 0.584 0.419 0.623 RESID 13 (S): 0.767 0.454 -1.825 0.533 0.867 0.146 RESID 14 (C): -4.071 0.235 -0.755 -3.013 16.406 0.037 RESID 15 (S): 0.027 -0.129 -0.466 0.221 -0.107 0.407 RESID 16 (Q): -0.127 0.194 1.676 -0.696 0.012 0.299 RESID 17 (D): 2.354 -0.330 0.598 2.017 -0.951 0.439 RESID 18 (S): 0.779 -0.038 0.236 0.438 -0.712 0.258 RESID 19 (D): -0.598 -0.124 -0.404 1.046 0.834 -0.092 RESID 20 (C): 1.680 0.294 -0.551 -6.042 10.211 0.272 RESID 21 (L): 0.429 -0.196 -0.934 0.550 0.318 0.228 RESID 22 (A): -1.135 -0.065 -0.140 0.363 -0.226 -0.360 RESID 23 (G): -1.199 ----- -0.180 -0.154 ----- -0.034 RESID 24 (C): -0.744 -0.085 -1.662 -4.927 17.051 0.723 RESID 25 (V): -3.951 -0.435 1.369 0.636 0.450 0.321 RESID 26 (C): 1.647 0.033 -1.149 -3.594 12.713 0.503 RESID 27 (G): 1.028 ----- ----- 1.343 ----- -0.616 RESID 28 (P): ----- -0.059 -0.131 0.030 -0.085 ----- RESID 29 (N): -2.165 -0.044 -1.042 -0.609 0.047 -0.166 RESID 30 (G): -0.293 ----- 0.776 1.000 ----- 0.269 RESID 31 (F): -3.143 0.095 1.560 -0.005 -0.368 -1.105 RESID 32 (C): 2.002 -0.052 0.036 -3.945 15.544 -0.250 DATA CS_STAT_INFO N RMS: 1.882 ppm Count: 28 Average Difference: -0.070 +/- 1.915 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 36 Average Difference: 0.074 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 28 Average Difference: 0.097 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 2.005 ppm Count: 31 Average Difference: 0.454 +/- 1.985 ppm DATA CS_STAT_INFO CB RMS: 6.902 ppm Count: 26 Average Difference: -3.280 +/- 6.194 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 28 Average Difference: -0.044 +/- 0.409 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.249 2.262 RESID 2 (C): HA 4.873 4.873 4.941 -0.068 RESID 2 (C): CA 53.145 53.145 56.520 -3.375 RESID 2 (C): CB 41.921 41.921 30.091 11.830 RESID 2 (C): H 8.866 8.866 8.340 0.526 RESID 3 (P): HA 4.298 4.298 4.210 0.088 RESID 3 (P): C 176.294 176.294 175.562 0.732 RESID 3 (P): CA 63.774 63.774 63.090 0.684 RESID 3 (P): CB 31.891 31.891 30.271 1.620 RESID 4 (Q): N 118.141 118.141 118.111 0.030 RESID 4 (Q): HA 3.894 3.894 4.648 -0.754 RESID 4 (Q): C 176.143 176.143 174.924 1.219 RESID 4 (Q): CA 56.173 56.173 55.093 1.080 RESID 4 (Q): CB 29.568 29.568 30.328 -0.760 RESID 4 (Q): H 7.648 7.648 8.261 -0.613 RESID 5 (G): N 108.656 108.656 106.609 2.047 RESID 5 (G): C 173.733 173.733 173.619 0.114 RESID 5 (G): CA 45.257 45.257 45.541 -0.284 RESID 5 (G): H 7.759 7.759 7.803 -0.044 RESID 6 (R): N 119.446 119.446 120.055 -0.609 RESID 6 (R): HA 4.389 4.389 4.881 -0.492 RESID 6 (R): C 176.780 176.780 177.538 -0.758 RESID 6 (R): CA 55.538 55.538 54.002 1.536 RESID 6 (R): CB 31.543 31.543 32.667 -1.124 RESID 6 (R): H 7.865 7.865 8.079 -0.214 RESID 7 (G): N 109.318 109.318 110.931 -1.613 RESID 7 (G): C 174.275 174.275 174.418 -0.143 RESID 7 (G): CA 46.020 46.020 47.214 -1.194 RESID 7 (G): H 8.529 8.529 8.684 -0.155 RESID 8 (D): N 121.036 121.036 119.557 1.479 RESID 8 (D): HA 4.555 4.555 4.679 -0.124 RESID 8 (D): C 175.562 175.562 174.745 0.817 RESID 8 (D): CA 53.748 53.748 53.973 -0.225 RESID 8 (D): CB 40.059 40.059 40.316 -0.257 RESID 8 (D): H 8.414 8.414 8.700 -0.286 RESID 9 (W): N 121.704 121.704 122.612 -0.908 RESID 9 (W): HA 4.493 4.493 4.811 -0.318 RESID 9 (W): C 175.498 175.498 174.779 0.719 RESID 9 (W): CA 57.094 57.094 55.862 1.232 RESID 9 (W): CB 29.809 29.809 29.600 0.209 RESID 9 (W): H 7.814 7.814 8.139 -0.325 RESID 10 (A): N 128.588 128.588 127.219 1.369 RESID 10 (A): HA 4.413 4.413 4.396 0.017 RESID 10 (A): CA 50.270 50.270 50.772 -0.502 RESID 10 (A): CB 18.115 18.115 18.515 -0.400 RESID 10 (A): H 8.163 8.163 8.298 -0.135 RESID 11 (P): HA 4.331 4.331 4.856 -0.525 RESID 11 (P): C 176.753 176.753 176.762 -0.009 RESID 11 (P): CA 62.996 62.996 62.106 0.890 RESID 11 (P): CB 32.445 32.445 32.546 -0.101 RESID 12 (T): N 119.798 119.798 117.602 2.196 RESID 12 (T): HA 4.512 4.512 4.734 -0.222 RESID 12 (T): C 173.572 173.572 174.655 -1.083 RESID 12 (T): CA 62.099 62.099 61.966 0.133 RESID 12 (T): CB 71.060 71.060 70.301 0.759 RESID 12 (T): H 9.006 9.006 8.391 0.615 RESID 13 (S): N 123.494 123.494 122.241 1.253 RESID 13 (S): HA 4.539 4.539 4.473 0.066 RESID 13 (S): C 172.953 172.953 174.576 -1.623 RESID 13 (S): CA 58.421 58.421 58.301 0.120 RESID 13 (S): CB 63.844 63.844 63.045 0.799 RESID 13 (S): H 8.805 8.805 8.753 0.052 RESID 14 (C): N 116.548 116.548 120.052 -3.504 RESID 14 (C): HA 4.940 4.940 4.797 0.143 RESID 14 (C): C 172.746 172.746 173.737 -0.991 RESID 14 (C): CA 53.806 53.806 56.793 -2.987 RESID 14 (C): CB 47.605 47.605 31.782 15.823 RESID 14 (C): H 8.265 8.265 8.317 -0.052 RESID 15 (S): N 113.958 113.958 114.151 -0.193 RESID 15 (S): HA 4.531 4.531 4.669 -0.138 RESID 15 (S): C 173.205 173.205 173.805 -0.600 RESID 15 (S): CA 58.826 58.826 58.646 0.180 RESID 15 (S): CB 65.097 65.097 65.172 -0.075 RESID 15 (S): H 9.497 9.497 9.286 0.211 RESID 16 (Q): N 118.516 118.516 118.758 -0.242 RESID 16 (Q): HA 4.744 4.744 4.706 0.038 RESID 16 (Q): C 176.335 176.335 174.559 1.776 RESID 16 (Q): CA 53.941 53.941 54.632 -0.691 RESID 16 (Q): CB 31.323 31.323 31.049 0.274 RESID 16 (Q): H 8.049 8.049 8.070 -0.021 RESID 17 (D): N 124.190 124.190 121.985 2.205 RESID 17 (D): HA 4.109 4.109 4.538 -0.429 RESID 17 (D): C 178.349 178.349 178.012 0.337 RESID 17 (D): CA 58.947 58.947 57.183 1.764 RESID 17 (D): CB 39.523 39.523 40.461 -0.938 RESID 17 (D): H 9.208 9.208 8.830 0.378 RESID 18 (S): N 112.259 112.259 112.560 -0.301 RESID 18 (S): HA 4.228 4.228 4.249 -0.021 RESID 18 (S): C 175.037 175.037 175.305 -0.268 RESID 18 (S): CA 60.093 60.093 59.628 0.465 RESID 18 (S): CB 62.134 62.134 62.969 -0.836 RESID 18 (S): H 8.371 8.371 8.286 0.085 RESID 19 (D): N 120.750 120.750 120.369 0.381 RESID 19 (D): HA 4.591 4.591 4.641 -0.050 RESID 19 (D): C 175.958 175.958 176.375 -0.417 RESID 19 (D): CA 55.885 55.885 55.092 0.793 RESID 19 (D): CB 42.022 42.022 41.096 0.926 RESID 19 (D): H 7.697 7.697 7.697 0.000 RESID 20 (C): N 118.125 118.125 116.446 1.679 RESID 20 (C): HA 4.977 4.977 4.662 0.315 RESID 20 (C): C 174.152 174.152 174.999 -0.847 RESID 20 (C): CA 51.981 51.981 58.235 -6.254 RESID 20 (C): CB 39.974 39.974 29.600 10.374 RESID 20 (C): H 7.947 7.947 7.615 0.332 RESID 21 (L): N 121.658 121.658 121.312 0.346 RESID 21 (L): HA 4.167 4.167 4.338 -0.171 RESID 21 (L): C 176.589 176.589 177.583 -0.994 RESID 21 (L): CA 54.886 54.886 54.550 0.336 RESID 21 (L): CB 42.923 42.923 42.573 0.350 RESID 21 (L): H 8.522 8.522 8.412 0.110 RESID 22 (A): N 121.907 121.907 123.040 -1.133 RESID 22 (A): HA 4.072 4.072 4.150 -0.078 RESID 22 (A): C 178.382 178.382 178.560 -0.178 RESID 22 (A): CA 53.965 53.965 53.620 0.346 RESID 22 (A): CB 17.944 17.944 18.246 -0.302 RESID 22 (A): H 8.104 8.104 8.439 -0.335 RESID 23 (G): N 110.790 110.790 112.374 -1.584 RESID 23 (G): C 174.553 174.553 174.822 -0.269 RESID 23 (G): CA 44.621 44.621 44.746 -0.125 RESID 23 (G): H 8.644 8.644 8.732 -0.088 RESID 24 (C): N 119.431 119.431 119.022 0.409 RESID 24 (C): HA 4.850 4.850 4.835 0.015 RESID 24 (C): C 172.768 172.768 174.375 -1.607 RESID 24 (C): CA 54.902 54.902 58.719 -3.817 RESID 24 (C): CB 46.168 46.168 29.215 16.953 RESID 24 (C): H 8.491 8.491 7.708 0.783 RESID 25 (V): N 115.469 115.469 115.384 0.085 RESID 25 (V): HA 4.367 4.367 4.663 -0.296 RESID 25 (V): C 175.161 175.161 173.948 1.213 RESID 25 (V): CA 59.327 59.327 59.304 0.023 RESID 25 (V): CB 35.035 35.035 34.843 0.192 RESID 25 (V): H 9.324 9.324 8.840 0.484 RESID 26 (C): N 123.350 123.350 121.406 1.944 RESID 26 (C): HA 4.810 4.810 4.704 0.106 RESID 26 (C): C 174.891 174.891 176.194 -1.303 RESID 26 (C): CA 55.199 55.199 58.898 -3.699 RESID 26 (C): CB 38.260 38.260 25.744 12.515 RESID 26 (C): H 9.346 9.346 8.888 0.458 RESID 27 (G): N 117.742 117.742 116.576 1.166 RESID 27 (G): CA 45.458 45.458 44.108 1.350 RESID 27 (G): H 8.259 8.259 8.905 -0.646 RESID 28 (P): HA 4.370 4.370 4.426 -0.056 RESID 28 (P): C 176.720 176.720 176.796 -0.076 RESID 28 (P): CA 64.486 64.486 64.438 0.049 RESID 28 (P): CB 31.553 31.553 31.675 -0.122 RESID 29 (N): N 114.300 114.300 116.331 -2.031 RESID 29 (N): HA 4.649 4.649 4.688 -0.039 RESID 29 (N): C 175.490 175.490 176.386 -0.896 RESID 29 (N): CA 52.335 52.335 52.895 -0.560 RESID 29 (N): CB 37.566 37.566 37.724 -0.158 RESID 29 (N): H 8.061 8.061 8.232 -0.171 RESID 30 (G): N 107.086 107.086 107.152 -0.066 RESID 30 (G): C 173.758 173.758 172.873 0.885 RESID 30 (G): CA 46.312 46.312 45.050 1.262 RESID 30 (G): H 8.294 8.294 7.911 0.383 RESID 31 (F): N 115.129 115.129 118.761 -3.632 RESID 31 (F): HA 5.350 5.350 5.365 -0.015 RESID 31 (F): C 176.773 176.773 175.526 1.247 RESID 31 (F): CA 56.410 56.410 56.113 0.297 RESID 31 (F): CB 42.474 42.474 42.438 0.036 RESID 31 (F): H 7.167 7.167 8.313 -1.146 RESID 32 (C): N 123.123 123.123 121.171 1.952 RESID 32 (C): HA 5.099 5.099 5.011 0.088 RESID 32 (C): C 175.875 175.875 175.861 0.014 RESID 32 (C): CA 55.430 55.430 59.518 -4.088 RESID 32 (C): CB 42.087 42.087 26.434 15.653 RESID 32 (C): H 8.708 8.708 8.977 -0.269 N HA C CA CB H RESID 3 (P): ----- 0.088 0.732 0.684 1.620 ----- RESID 4 (Q): 0.030 -0.754 1.219 1.080 -0.760 -0.613 RESID 5 (G): 2.047 ----- 0.114 -0.284 ----- -0.044 RESID 6 (R): -0.609 -0.492 -0.758 1.536 -1.124 -0.214 RESID 7 (G): -1.613 ----- -0.143 -1.194 ----- -0.155 RESID 8 (D): 1.479 -0.124 0.817 -0.225 -0.257 -0.286 RESID 9 (W): -0.908 -0.318 0.719 1.232 0.209 -0.325 RESID 10 (A): 1.369 0.017 ----- -0.502 -0.400 -0.135 RESID 11 (P): ----- -0.525 -0.009 0.890 -0.101 ----- RESID 12 (T): 2.196 -0.222 -1.083 0.133 0.759 0.615 RESID 13 (S): 1.253 0.066 -1.623 0.120 0.799 0.052 RESID 14 (C): -3.504 0.143 -0.991 -2.987 15.823 -0.052 RESID 15 (S): -0.193 -0.138 -0.600 0.180 -0.075 0.211 RESID 16 (Q): -0.242 0.038 1.776 -0.691 0.274 -0.021 RESID 17 (D): 2.205 -0.429 0.337 1.764 -0.938 0.378 RESID 18 (S): -0.301 -0.021 -0.268 0.465 -0.836 0.085 RESID 19 (D): 0.381 -0.050 -0.417 0.793 0.926 0.000 RESID 20 (C): 1.679 0.315 -0.847 -6.254 10.374 0.332 RESID 21 (L): 0.346 -0.171 -0.994 0.336 0.350 0.110 RESID 22 (A): -1.133 -0.078 -0.178 0.346 -0.302 -0.335 RESID 23 (G): -1.584 ----- -0.269 -0.125 ----- -0.088 RESID 24 (C): 0.409 0.015 -1.607 -3.817 16.953 0.783 RESID 25 (V): 0.085 -0.296 1.213 0.023 0.192 0.484 RESID 26 (C): 1.944 0.106 -1.303 -3.699 12.515 0.458 RESID 27 (G): 1.166 ----- ----- 1.350 ----- -0.646 RESID 28 (P): ----- -0.056 -0.076 0.049 -0.122 ----- RESID 29 (N): -2.031 -0.039 -0.896 -0.560 -0.158 -0.171 RESID 30 (G): -0.066 ----- 0.885 1.262 ----- 0.383 RESID 31 (F): -3.632 -0.015 1.247 0.297 0.036 -1.146 RESID 32 (C): 1.952 0.088 0.014 -4.088 15.653 -0.269 DATA CS_STAT_INFO N RMS: 1.628 ppm Count: 28 Average Difference: -0.178 +/- 1.648 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 36 Average Difference: 0.067 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 28 Average Difference: 0.107 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.976 ppm Count: 31 Average Difference: 0.492 +/- 1.946 ppm DATA CS_STAT_INFO CB RMS: 6.782 ppm Count: 26 Average Difference: -3.202 +/- 6.097 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 28 Average Difference: 0.003 +/- 0.421 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 117.472 3.039 RESID 2 (C): HA 4.873 4.873 4.984 -0.111 RESID 2 (C): CA 53.145 53.145 57.029 -3.884 RESID 2 (C): CB 41.921 41.921 28.784 13.137 RESID 2 (C): H 8.866 8.866 8.194 0.672 RESID 3 (P): HA 4.298 4.298 4.235 0.063 RESID 3 (P): C 176.294 176.294 175.787 0.507 RESID 3 (P): CA 63.774 63.774 63.243 0.531 RESID 3 (P): CB 31.891 31.891 30.551 1.340 RESID 4 (Q): N 118.141 118.141 118.596 -0.455 RESID 4 (Q): HA 3.894 3.894 4.675 -0.781 RESID 4 (Q): C 176.143 176.143 175.328 0.815 RESID 4 (Q): CA 56.173 56.173 55.329 0.844 RESID 4 (Q): CB 29.568 29.568 30.401 -0.834 RESID 4 (Q): H 7.648 7.648 8.187 -0.539 RESID 5 (G): N 108.656 108.656 106.940 1.716 RESID 5 (G): C 173.733 173.733 174.130 -0.397 RESID 5 (G): CA 45.257 45.257 45.158 0.098 RESID 5 (G): H 7.759 7.759 8.008 -0.249 RESID 6 (R): N 119.446 119.446 120.286 -0.840 RESID 6 (R): HA 4.389 4.389 4.570 -0.181 RESID 6 (R): C 176.780 176.780 178.216 -1.436 RESID 6 (R): CA 55.538 55.538 55.134 0.404 RESID 6 (R): CB 31.543 31.543 31.346 0.197 RESID 6 (R): H 7.865 7.865 7.602 0.263 RESID 7 (G): N 109.318 109.318 109.630 -0.312 RESID 7 (G): C 174.275 174.275 174.920 -0.645 RESID 7 (G): CA 46.020 46.020 47.001 -0.981 RESID 7 (G): H 8.529 8.529 8.673 -0.144 RESID 8 (D): N 121.036 121.036 120.543 0.493 RESID 8 (D): HA 4.555 4.555 4.743 -0.188 RESID 8 (D): C 175.562 175.562 174.859 0.703 RESID 8 (D): CA 53.748 53.748 53.241 0.507 RESID 8 (D): CB 40.059 40.059 40.753 -0.694 RESID 8 (D): H 8.414 8.414 8.636 -0.222 RESID 9 (W): N 121.704 121.704 122.616 -0.912 RESID 9 (W): HA 4.493 4.493 4.788 -0.295 RESID 9 (W): C 175.498 175.498 174.786 0.712 RESID 9 (W): CA 57.094 57.094 55.829 1.265 RESID 9 (W): CB 29.809 29.809 29.520 0.289 RESID 9 (W): H 7.814 7.814 7.586 0.228 RESID 10 (A): N 128.588 128.588 127.433 1.155 RESID 10 (A): HA 4.413 4.413 4.381 0.032 RESID 10 (A): CA 50.270 50.270 50.748 -0.478 RESID 10 (A): CB 18.115 18.115 18.491 -0.376 RESID 10 (A): H 8.163 8.163 8.115 0.048 RESID 11 (P): HA 4.331 4.331 5.023 -0.692 RESID 11 (P): C 176.753 176.753 176.684 0.069 RESID 11 (P): CA 62.996 62.996 62.050 0.946 RESID 11 (P): CB 32.445 32.445 32.298 0.147 RESID 12 (T): N 119.798 119.798 117.516 2.282 RESID 12 (T): HA 4.512 4.512 4.747 -0.235 RESID 12 (T): C 173.572 173.572 174.517 -0.945 RESID 12 (T): CA 62.099 62.099 61.661 0.438 RESID 12 (T): CB 71.060 71.060 70.072 0.988 RESID 12 (T): H 9.006 9.006 8.403 0.603 RESID 13 (S): N 123.494 123.494 122.253 1.241 RESID 13 (S): HA 4.539 4.539 4.631 -0.092 RESID 13 (S): C 172.953 172.953 174.389 -1.436 RESID 13 (S): CA 58.421 58.421 58.453 -0.032 RESID 13 (S): CB 63.844 63.844 63.273 0.571 RESID 13 (S): H 8.805 8.805 8.775 0.030 RESID 14 (C): N 116.548 116.548 119.534 -2.986 RESID 14 (C): HA 4.940 4.940 5.004 -0.064 RESID 14 (C): C 172.746 172.746 173.447 -0.701 RESID 14 (C): CA 53.806 53.806 57.202 -3.396 RESID 14 (C): CB 47.605 47.605 31.370 16.235 RESID 14 (C): H 8.265 8.265 8.714 -0.449 RESID 15 (S): N 113.958 113.958 114.064 -0.106 RESID 15 (S): HA 4.531 4.531 4.609 -0.078 RESID 15 (S): C 173.205 173.205 173.811 -0.606 RESID 15 (S): CA 58.826 58.826 58.455 0.371 RESID 15 (S): CB 65.097 65.097 64.734 0.363 RESID 15 (S): H 9.497 9.497 9.175 0.322 RESID 16 (Q): N 118.516 118.516 119.211 -0.695 RESID 16 (Q): HA 4.744 4.744 4.722 0.022 RESID 16 (Q): C 176.335 176.335 174.537 1.798 RESID 16 (Q): CA 53.941 53.941 54.667 -0.726 RESID 16 (Q): CB 31.323 31.323 31.117 0.206 RESID 16 (Q): H 8.049 8.049 7.779 0.270 RESID 17 (D): N 124.190 124.190 121.788 2.402 RESID 17 (D): HA 4.109 4.109 4.447 -0.338 RESID 17 (D): C 178.349 178.349 177.906 0.443 RESID 17 (D): CA 58.947 58.947 56.820 2.127 RESID 17 (D): CB 39.523 39.523 40.478 -0.955 RESID 17 (D): H 9.208 9.208 8.859 0.349 RESID 18 (S): N 112.259 112.259 111.432 0.827 RESID 18 (S): HA 4.228 4.228 4.281 -0.053 RESID 18 (S): C 175.037 175.037 174.914 0.123 RESID 18 (S): CA 60.093 60.093 59.656 0.437 RESID 18 (S): CB 62.134 62.134 62.949 -0.815 RESID 18 (S): H 8.371 8.371 8.047 0.324 RESID 19 (D): N 120.750 120.750 121.691 -0.941 RESID 19 (D): HA 4.591 4.591 4.700 -0.109 RESID 19 (D): C 175.958 175.958 176.437 -0.479 RESID 19 (D): CA 55.885 55.885 55.041 0.844 RESID 19 (D): CB 42.022 42.022 41.225 0.797 RESID 19 (D): H 7.697 7.697 7.815 -0.118 RESID 20 (C): N 118.125 118.125 116.500 1.625 RESID 20 (C): HA 4.977 4.977 4.693 0.284 RESID 20 (C): C 174.152 174.152 174.829 -0.677 RESID 20 (C): CA 51.981 51.981 58.249 -6.268 RESID 20 (C): CB 39.974 39.974 29.816 10.158 RESID 20 (C): H 7.947 7.947 7.547 0.400 RESID 21 (L): N 121.658 121.658 120.968 0.690 RESID 21 (L): HA 4.167 4.167 4.384 -0.217 RESID 21 (L): C 176.589 176.589 177.514 -0.925 RESID 21 (L): CA 54.886 54.886 54.454 0.432 RESID 21 (L): CB 42.923 42.923 42.733 0.191 RESID 21 (L): H 8.522 8.522 8.493 0.029 RESID 22 (A): N 121.907 121.907 123.248 -1.341 RESID 22 (A): HA 4.072 4.072 4.156 -0.084 RESID 22 (A): C 178.382 178.382 178.453 -0.071 RESID 22 (A): CA 53.965 53.965 53.435 0.530 RESID 22 (A): CB 17.944 17.944 18.084 -0.140 RESID 22 (A): H 8.104 8.104 8.473 -0.369 RESID 23 (G): N 110.790 110.790 112.438 -1.648 RESID 23 (G): C 174.553 174.553 174.578 -0.025 RESID 23 (G): CA 44.621 44.621 44.662 -0.041 RESID 23 (G): H 8.644 8.644 8.789 -0.145 RESID 24 (C): N 119.431 119.431 119.307 0.124 RESID 24 (C): HA 4.850 4.850 5.025 -0.175 RESID 24 (C): C 172.768 172.768 174.005 -1.237 RESID 24 (C): CA 54.902 54.902 58.098 -3.196 RESID 24 (C): CB 46.168 46.168 29.741 16.427 RESID 24 (C): H 8.491 8.491 7.817 0.674 RESID 25 (V): N 115.469 115.469 115.808 -0.339 RESID 25 (V): HA 4.367 4.367 4.587 -0.220 RESID 25 (V): C 175.161 175.161 174.003 1.158 RESID 25 (V): CA 59.327 59.327 58.610 0.717 RESID 25 (V): CB 35.035 35.035 34.526 0.509 RESID 25 (V): H 9.324 9.324 9.009 0.315 RESID 26 (C): N 123.350 123.350 121.030 2.320 RESID 26 (C): HA 4.810 4.810 4.866 -0.056 RESID 26 (C): C 174.891 174.891 175.867 -0.976 RESID 26 (C): CA 55.199 55.199 58.745 -3.546 RESID 26 (C): CB 38.260 38.260 25.742 12.518 RESID 26 (C): H 9.346 9.346 8.933 0.413 RESID 27 (G): N 117.742 117.742 116.709 1.033 RESID 27 (G): CA 45.458 45.458 44.110 1.348 RESID 27 (G): H 8.259 8.259 8.924 -0.665 RESID 28 (P): HA 4.370 4.370 4.431 -0.061 RESID 28 (P): C 176.720 176.720 176.801 -0.081 RESID 28 (P): CA 64.486 64.486 64.417 0.069 RESID 28 (P): CB 31.553 31.553 31.655 -0.102 RESID 29 (N): N 114.300 114.300 116.364 -2.064 RESID 29 (N): HA 4.649 4.649 4.662 -0.013 RESID 29 (N): C 175.490 175.490 176.385 -0.895 RESID 29 (N): CA 52.335 52.335 52.885 -0.550 RESID 29 (N): CB 37.566 37.566 37.538 0.028 RESID 29 (N): H 8.061 8.061 8.207 -0.146 RESID 30 (G): N 107.086 107.086 107.039 0.047 RESID 30 (G): C 173.758 173.758 172.865 0.893 RESID 30 (G): CA 46.312 46.312 45.176 1.136 RESID 30 (G): H 8.294 8.294 7.944 0.350 RESID 31 (F): N 115.129 115.129 118.650 -3.521 RESID 31 (F): HA 5.350 5.350 5.355 -0.005 RESID 31 (F): C 176.773 176.773 175.354 1.419 RESID 31 (F): CA 56.410 56.410 55.782 0.628 RESID 31 (F): CB 42.474 42.474 42.325 0.149 RESID 31 (F): H 7.167 7.167 8.212 -1.045 RESID 32 (C): N 123.123 123.123 120.777 2.346 RESID 32 (C): HA 5.099 5.099 5.138 -0.039 RESID 32 (C): C 175.875 175.875 175.830 0.045 RESID 32 (C): CA 55.430 55.430 59.382 -3.952 RESID 32 (C): CB 42.087 42.087 26.659 15.428 RESID 32 (C): H 8.708 8.708 9.012 -0.304 N HA C CA CB H RESID 3 (P): ----- 0.063 0.507 0.531 1.340 ----- RESID 4 (Q): -0.455 -0.781 0.815 0.844 -0.834 -0.539 RESID 5 (G): 1.716 ----- -0.397 0.098 ----- -0.249 RESID 6 (R): -0.840 -0.181 -1.436 0.404 0.197 0.263 RESID 7 (G): -0.312 ----- -0.645 -0.981 ----- -0.144 RESID 8 (D): 0.493 -0.188 0.703 0.507 -0.694 -0.222 RESID 9 (W): -0.912 -0.295 0.712 1.265 0.289 0.228 RESID 10 (A): 1.155 0.032 ----- -0.478 -0.376 0.048 RESID 11 (P): ----- -0.692 0.069 0.946 0.147 ----- RESID 12 (T): 2.282 -0.235 -0.945 0.438 0.988 0.603 RESID 13 (S): 1.241 -0.092 -1.436 -0.032 0.571 0.030 RESID 14 (C): -2.986 -0.064 -0.701 -3.396 16.235 -0.449 RESID 15 (S): -0.106 -0.078 -0.606 0.371 0.363 0.322 RESID 16 (Q): -0.695 0.022 1.798 -0.726 0.206 0.270 RESID 17 (D): 2.402 -0.338 0.443 2.127 -0.955 0.349 RESID 18 (S): 0.827 -0.053 0.123 0.437 -0.815 0.324 RESID 19 (D): -0.941 -0.109 -0.479 0.844 0.797 -0.118 RESID 20 (C): 1.625 0.284 -0.677 -6.268 10.158 0.400 RESID 21 (L): 0.690 -0.217 -0.925 0.432 0.191 0.029 RESID 22 (A): -1.341 -0.084 -0.071 0.530 -0.140 -0.369 RESID 23 (G): -1.648 ----- -0.025 -0.041 ----- -0.145 RESID 24 (C): 0.124 -0.175 -1.237 -3.196 16.427 0.674 RESID 25 (V): -0.339 -0.220 1.158 0.717 0.509 0.315 RESID 26 (C): 2.320 -0.056 -0.976 -3.546 12.518 0.413 RESID 27 (G): 1.033 ----- ----- 1.348 ----- -0.665 RESID 28 (P): ----- -0.061 -0.081 0.069 -0.102 ----- RESID 29 (N): -2.064 -0.013 -0.895 -0.550 0.028 -0.146 RESID 30 (G): 0.047 ----- 0.893 1.136 ----- 0.350 RESID 31 (F): -3.521 -0.005 1.419 0.628 0.149 -1.045 RESID 32 (C): 2.346 -0.039 0.045 -3.952 15.428 -0.304 DATA CS_STAT_INFO N RMS: 1.642 ppm Count: 28 Average Difference: -0.185 +/- 1.661 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 36 Average Difference: 0.098 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 28 Average Difference: 0.102 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 1.972 ppm Count: 31 Average Difference: 0.431 +/- 1.956 ppm DATA CS_STAT_INFO CB RMS: 6.825 ppm Count: 26 Average Difference: -3.298 +/- 6.094 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 28 Average Difference: -0.032 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 117.205 3.306 RESID 2 (C): HA 4.873 4.873 4.991 -0.118 RESID 2 (C): CA 53.145 53.145 57.230 -4.085 RESID 2 (C): CB 41.921 41.921 28.591 13.330 RESID 2 (C): H 8.866 8.866 8.178 0.688 RESID 3 (P): HA 4.298 4.298 4.246 0.052 RESID 3 (P): C 176.294 176.294 175.854 0.440 RESID 3 (P): CA 63.774 63.774 63.467 0.307 RESID 3 (P): CB 31.891 31.891 30.663 1.228 RESID 4 (Q): N 118.141 118.141 116.885 1.256 RESID 4 (Q): HA 3.894 3.894 4.664 -0.770 RESID 4 (Q): C 176.143 176.143 175.450 0.693 RESID 4 (Q): CA 56.173 56.173 55.301 0.872 RESID 4 (Q): CB 29.568 29.568 31.078 -1.510 RESID 4 (Q): H 7.648 7.648 8.195 -0.547 RESID 5 (G): N 108.656 108.656 106.996 1.660 RESID 5 (G): C 173.733 173.733 173.401 0.332 RESID 5 (G): CA 45.257 45.257 45.796 -0.539 RESID 5 (G): H 7.759 7.759 7.560 0.199 RESID 6 (R): N 119.446 119.446 120.011 -0.565 RESID 6 (R): HA 4.389 4.389 4.819 -0.430 RESID 6 (R): C 176.780 176.780 177.374 -0.594 RESID 6 (R): CA 55.538 55.538 54.399 1.139 RESID 6 (R): CB 31.543 31.543 32.755 -1.212 RESID 6 (R): H 7.865 7.865 8.248 -0.383 RESID 7 (G): N 109.318 109.318 110.080 -0.762 RESID 7 (G): C 174.275 174.275 174.792 -0.517 RESID 7 (G): CA 46.020 46.020 47.494 -1.474 RESID 7 (G): H 8.529 8.529 8.650 -0.121 RESID 8 (D): N 121.036 121.036 120.559 0.477 RESID 8 (D): HA 4.555 4.555 4.792 -0.237 RESID 8 (D): C 175.562 175.562 174.652 0.910 RESID 8 (D): CA 53.748 53.748 53.289 0.459 RESID 8 (D): CB 40.059 40.059 40.714 -0.655 RESID 8 (D): H 8.414 8.414 8.613 -0.199 RESID 9 (W): N 121.704 121.704 122.714 -1.010 RESID 9 (W): HA 4.493 4.493 4.845 -0.352 RESID 9 (W): C 175.498 175.498 174.788 0.710 RESID 9 (W): CA 57.094 57.094 55.922 1.172 RESID 9 (W): CB 29.809 29.809 29.760 0.049 RESID 9 (W): H 7.814 7.814 8.393 -0.579 RESID 10 (A): N 128.588 128.588 127.174 1.414 RESID 10 (A): HA 4.413 4.413 4.420 -0.007 RESID 10 (A): CA 50.270 50.270 50.615 -0.345 RESID 10 (A): CB 18.115 18.115 18.607 -0.492 RESID 10 (A): H 8.163 8.163 8.188 -0.025 RESID 11 (P): HA 4.331 4.331 4.982 -0.651 RESID 11 (P): C 176.753 176.753 176.805 -0.052 RESID 11 (P): CA 62.996 62.996 62.126 0.870 RESID 11 (P): CB 32.445 32.445 32.629 -0.184 RESID 12 (T): N 119.798 119.798 117.319 2.479 RESID 12 (T): HA 4.512 4.512 4.725 -0.213 RESID 12 (T): C 173.572 173.572 174.666 -1.094 RESID 12 (T): CA 62.099 62.099 61.974 0.125 RESID 12 (T): CB 71.060 71.060 70.479 0.581 RESID 12 (T): H 9.006 9.006 8.385 0.621 RESID 13 (S): N 123.494 123.494 122.159 1.335 RESID 13 (S): HA 4.539 4.539 4.462 0.077 RESID 13 (S): C 172.953 172.953 174.589 -1.636 RESID 13 (S): CA 58.421 58.421 58.402 0.019 RESID 13 (S): CB 63.844 63.844 62.835 1.009 RESID 13 (S): H 8.805 8.805 8.722 0.083 RESID 14 (C): N 116.548 116.548 120.911 -4.363 RESID 14 (C): HA 4.940 4.940 4.933 0.007 RESID 14 (C): C 172.746 172.746 173.702 -0.956 RESID 14 (C): CA 53.806 53.806 56.796 -2.990 RESID 14 (C): CB 47.605 47.605 31.626 15.979 RESID 14 (C): H 8.265 8.265 8.539 -0.274 RESID 15 (S): N 113.958 113.958 113.913 0.045 RESID 15 (S): HA 4.531 4.531 4.603 -0.072 RESID 15 (S): C 173.205 173.205 173.772 -0.567 RESID 15 (S): CA 58.826 58.826 58.535 0.291 RESID 15 (S): CB 65.097 65.097 64.932 0.165 RESID 15 (S): H 9.497 9.497 9.123 0.374 RESID 16 (Q): N 118.516 118.516 119.324 -0.808 RESID 16 (Q): HA 4.744 4.744 4.604 0.140 RESID 16 (Q): C 176.335 176.335 174.899 1.436 RESID 16 (Q): CA 53.941 53.941 54.573 -0.632 RESID 16 (Q): CB 31.323 31.323 31.624 -0.301 RESID 16 (Q): H 8.049 8.049 7.726 0.323 RESID 17 (D): N 124.190 124.190 121.766 2.424 RESID 17 (D): HA 4.109 4.109 4.469 -0.360 RESID 17 (D): C 178.349 178.349 177.854 0.495 RESID 17 (D): CA 58.947 58.947 57.153 1.794 RESID 17 (D): CB 39.523 39.523 40.414 -0.891 RESID 17 (D): H 9.208 9.208 8.676 0.532 RESID 18 (S): N 112.259 112.259 112.135 0.124 RESID 18 (S): HA 4.228 4.228 4.281 -0.053 RESID 18 (S): C 175.037 175.037 175.187 -0.150 RESID 18 (S): CA 60.093 60.093 59.199 0.894 RESID 18 (S): CB 62.134 62.134 62.961 -0.827 RESID 18 (S): H 8.371 8.371 8.251 0.120 RESID 19 (D): N 120.750 120.750 120.573 0.177 RESID 19 (D): HA 4.591 4.591 4.663 -0.072 RESID 19 (D): C 175.958 175.958 176.238 -0.280 RESID 19 (D): CA 55.885 55.885 54.998 0.887 RESID 19 (D): CB 42.022 42.022 41.148 0.874 RESID 19 (D): H 7.697 7.697 7.736 -0.039 RESID 20 (C): N 118.125 118.125 116.607 1.518 RESID 20 (C): HA 4.977 4.977 4.699 0.278 RESID 20 (C): C 174.152 174.152 174.735 -0.583 RESID 20 (C): CA 51.981 51.981 58.061 -6.080 RESID 20 (C): CB 39.974 39.974 29.735 10.239 RESID 20 (C): H 7.947 7.947 7.559 0.388 RESID 21 (L): N 121.658 121.658 121.624 0.034 RESID 21 (L): HA 4.167 4.167 4.295 -0.128 RESID 21 (L): C 176.589 176.589 177.562 -0.973 RESID 21 (L): CA 54.886 54.886 54.718 0.168 RESID 21 (L): CB 42.923 42.923 42.660 0.264 RESID 21 (L): H 8.522 8.522 8.359 0.163 RESID 22 (A): N 121.907 121.907 123.356 -1.449 RESID 22 (A): HA 4.072 4.072 4.146 -0.075 RESID 22 (A): C 178.382 178.382 178.487 -0.105 RESID 22 (A): CA 53.965 53.965 53.493 0.472 RESID 22 (A): CB 17.944 17.944 18.111 -0.167 RESID 22 (A): H 8.104 8.104 8.465 -0.361 RESID 23 (G): N 110.790 110.790 112.558 -1.768 RESID 23 (G): C 174.553 174.553 174.707 -0.154 RESID 23 (G): CA 44.621 44.621 44.685 -0.064 RESID 23 (G): H 8.644 8.644 8.791 -0.147 RESID 24 (C): N 119.431 119.431 119.224 0.207 RESID 24 (C): HA 4.850 4.850 4.972 -0.122 RESID 24 (C): C 172.768 172.768 174.203 -1.435 RESID 24 (C): CA 54.902 54.902 58.193 -3.291 RESID 24 (C): CB 46.168 46.168 29.496 16.672 RESID 24 (C): H 8.491 8.491 7.796 0.695 RESID 25 (V): N 115.469 115.469 116.421 -0.952 RESID 25 (V): HA 4.367 4.367 4.582 -0.215 RESID 25 (V): C 175.161 175.161 173.828 1.333 RESID 25 (V): CA 59.327 59.327 58.776 0.551 RESID 25 (V): CB 35.035 35.035 34.322 0.713 RESID 25 (V): H 9.324 9.324 8.813 0.511 RESID 26 (C): N 123.350 123.350 120.452 2.898 RESID 26 (C): HA 4.810 4.810 4.785 0.025 RESID 26 (C): C 174.891 174.891 175.882 -0.991 RESID 26 (C): CA 55.199 55.199 58.536 -3.337 RESID 26 (C): CB 38.260 38.260 26.215 12.045 RESID 26 (C): H 9.346 9.346 8.940 0.406 RESID 27 (G): N 117.742 117.742 116.530 1.212 RESID 27 (G): CA 45.458 45.458 44.115 1.343 RESID 27 (G): H 8.259 8.259 9.020 -0.761 RESID 28 (P): HA 4.370 4.370 4.405 -0.035 RESID 28 (P): C 176.720 176.720 176.908 -0.188 RESID 28 (P): CA 64.486 64.486 64.530 -0.044 RESID 28 (P): CB 31.553 31.553 31.667 -0.114 RESID 29 (N): N 114.300 114.300 116.279 -1.979 RESID 29 (N): HA 4.649 4.649 4.675 -0.026 RESID 29 (N): C 175.490 175.490 176.366 -0.876 RESID 29 (N): CA 52.335 52.335 52.982 -0.647 RESID 29 (N): CB 37.566 37.566 37.605 -0.039 RESID 29 (N): H 8.061 8.061 8.243 -0.182 RESID 30 (G): N 107.086 107.086 106.810 0.276 RESID 30 (G): C 173.758 173.758 172.818 0.940 RESID 30 (G): CA 46.312 46.312 44.990 1.322 RESID 30 (G): H 8.294 8.294 7.859 0.435 RESID 31 (F): N 115.129 115.129 118.554 -3.425 RESID 31 (F): HA 5.350 5.350 5.403 -0.053 RESID 31 (F): C 176.773 176.773 175.306 1.467 RESID 31 (F): CA 56.410 56.410 56.016 0.394 RESID 31 (F): CB 42.474 42.474 42.566 -0.092 RESID 31 (F): H 7.167 7.167 8.300 -1.133 RESID 32 (C): N 123.123 123.123 121.072 2.051 RESID 32 (C): HA 5.099 5.099 5.087 0.012 RESID 32 (C): C 175.875 175.875 175.862 0.013 RESID 32 (C): CA 55.430 55.430 59.407 -3.977 RESID 32 (C): CB 42.087 42.087 26.237 15.850 RESID 32 (C): H 8.708 8.708 8.967 -0.259 N HA C CA CB H RESID 3 (P): ----- 0.052 0.440 0.307 1.228 ----- RESID 4 (Q): 1.256 -0.770 0.693 0.872 -1.510 -0.547 RESID 5 (G): 1.660 ----- 0.332 -0.539 ----- 0.199 RESID 6 (R): -0.565 -0.430 -0.594 1.139 -1.212 -0.383 RESID 7 (G): -0.762 ----- -0.517 -1.474 ----- -0.121 RESID 8 (D): 0.477 -0.237 0.910 0.459 -0.655 -0.199 RESID 9 (W): -1.010 -0.352 0.710 1.172 0.049 -0.579 RESID 10 (A): 1.414 -0.007 ----- -0.345 -0.492 -0.025 RESID 11 (P): ----- -0.651 -0.052 0.870 -0.184 ----- RESID 12 (T): 2.479 -0.213 -1.094 0.125 0.581 0.621 RESID 13 (S): 1.335 0.077 -1.636 0.019 1.009 0.083 RESID 14 (C): -4.363 0.007 -0.956 -2.990 15.979 -0.274 RESID 15 (S): 0.045 -0.072 -0.567 0.291 0.165 0.374 RESID 16 (Q): -0.808 0.140 1.436 -0.632 -0.301 0.323 RESID 17 (D): 2.424 -0.360 0.495 1.794 -0.891 0.532 RESID 18 (S): 0.124 -0.053 -0.150 0.894 -0.827 0.120 RESID 19 (D): 0.177 -0.072 -0.280 0.887 0.874 -0.039 RESID 20 (C): 1.518 0.278 -0.583 -6.080 10.239 0.388 RESID 21 (L): 0.034 -0.128 -0.973 0.168 0.264 0.163 RESID 22 (A): -1.449 -0.075 -0.105 0.472 -0.167 -0.361 RESID 23 (G): -1.768 ----- -0.154 -0.064 ----- -0.147 RESID 24 (C): 0.207 -0.122 -1.435 -3.291 16.672 0.695 RESID 25 (V): -0.952 -0.215 1.333 0.551 0.713 0.511 RESID 26 (C): 2.898 0.025 -0.991 -3.337 12.045 0.406 RESID 27 (G): 1.212 ----- ----- 1.343 ----- -0.761 RESID 28 (P): ----- -0.035 -0.188 -0.044 -0.114 ----- RESID 29 (N): -1.979 -0.026 -0.876 -0.647 -0.039 -0.182 RESID 30 (G): 0.276 ----- 0.940 1.322 ----- 0.435 RESID 31 (F): -3.425 -0.053 1.467 0.394 -0.092 -1.133 RESID 32 (C): 2.051 0.012 0.013 -3.977 15.850 -0.259 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 28 Average Difference: -0.208 +/- 1.826 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 36 Average Difference: 0.083 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 28 Average Difference: 0.085 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 31 Average Difference: 0.465 +/- 1.921 ppm DATA CS_STAT_INFO CB RMS: 6.857 ppm Count: 26 Average Difference: -3.174 +/- 6.199 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 28 Average Difference: -0.019 +/- 0.461 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.338 2.173 RESID 2 (C): HA 4.873 4.873 4.983 -0.110 RESID 2 (C): CA 53.145 53.145 54.810 -1.665 RESID 2 (C): CB 41.921 41.921 27.514 14.407 RESID 2 (C): H 8.866 8.866 8.635 0.231 RESID 3 (P): HA 4.298 4.298 4.212 0.086 RESID 3 (P): C 176.294 176.294 175.626 0.668 RESID 3 (P): CA 63.774 63.774 63.207 0.567 RESID 3 (P): CB 31.891 31.891 30.371 1.520 RESID 4 (Q): N 118.141 118.141 118.073 0.068 RESID 4 (Q): HA 3.894 3.894 4.647 -0.753 RESID 4 (Q): C 176.143 176.143 175.467 0.676 RESID 4 (Q): CA 56.173 56.173 55.584 0.589 RESID 4 (Q): CB 29.568 29.568 31.255 -1.687 RESID 4 (Q): H 7.648 7.648 8.280 -0.632 RESID 5 (G): N 108.656 108.656 106.873 1.783 RESID 5 (G): C 173.733 173.733 173.354 0.379 RESID 5 (G): CA 45.257 45.257 45.744 -0.487 RESID 5 (G): H 7.759 7.759 7.668 0.091 RESID 6 (R): N 119.446 119.446 120.158 -0.712 RESID 6 (R): HA 4.389 4.389 4.810 -0.421 RESID 6 (R): C 176.780 176.780 177.311 -0.531 RESID 6 (R): CA 55.538 55.538 54.526 1.012 RESID 6 (R): CB 31.543 31.543 33.073 -1.530 RESID 6 (R): H 7.865 7.865 8.119 -0.254 RESID 7 (G): N 109.318 109.318 110.634 -1.316 RESID 7 (G): C 174.275 174.275 174.435 -0.160 RESID 7 (G): CA 46.020 46.020 47.177 -1.157 RESID 7 (G): H 8.529 8.529 8.761 -0.232 RESID 8 (D): N 121.036 121.036 119.315 1.721 RESID 8 (D): HA 4.555 4.555 4.712 -0.157 RESID 8 (D): C 175.562 175.562 174.836 0.726 RESID 8 (D): CA 53.748 53.748 53.968 -0.220 RESID 8 (D): CB 40.059 40.059 40.703 -0.644 RESID 8 (D): H 8.414 8.414 8.608 -0.194 RESID 9 (W): N 121.704 121.704 122.634 -0.930 RESID 9 (W): HA 4.493 4.493 4.818 -0.325 RESID 9 (W): C 175.498 175.498 174.652 0.846 RESID 9 (W): CA 57.094 57.094 56.005 1.089 RESID 9 (W): CB 29.809 29.809 30.057 -0.248 RESID 9 (W): H 7.814 7.814 8.335 -0.521 RESID 10 (A): N 128.588 128.588 127.507 1.081 RESID 10 (A): HA 4.413 4.413 4.410 0.003 RESID 10 (A): CA 50.270 50.270 50.640 -0.370 RESID 10 (A): CB 18.115 18.115 18.509 -0.393 RESID 10 (A): H 8.163 8.163 8.286 -0.123 RESID 11 (P): HA 4.331 4.331 4.897 -0.566 RESID 11 (P): C 176.753 176.753 176.733 0.020 RESID 11 (P): CA 62.996 62.996 62.101 0.895 RESID 11 (P): CB 32.445 32.445 32.550 -0.105 RESID 12 (T): N 119.798 119.798 117.987 1.811 RESID 12 (T): HA 4.512 4.512 4.736 -0.224 RESID 12 (T): C 173.572 173.572 174.608 -1.036 RESID 12 (T): CA 62.099 62.099 62.143 -0.044 RESID 12 (T): CB 71.060 71.060 70.268 0.792 RESID 12 (T): H 9.006 9.006 9.083 -0.077 RESID 13 (S): N 123.494 123.494 122.399 1.095 RESID 13 (S): HA 4.539 4.539 4.443 0.096 RESID 13 (S): C 172.953 172.953 174.546 -1.593 RESID 13 (S): CA 58.421 58.421 58.622 -0.201 RESID 13 (S): CB 63.844 63.844 62.919 0.925 RESID 13 (S): H 8.805 8.805 8.813 -0.008 RESID 14 (C): N 116.548 116.548 120.933 -4.385 RESID 14 (C): HA 4.940 4.940 4.809 0.131 RESID 14 (C): C 172.746 172.746 173.750 -1.004 RESID 14 (C): CA 53.806 53.806 56.674 -2.868 RESID 14 (C): CB 47.605 47.605 31.760 15.845 RESID 14 (C): H 8.265 8.265 8.136 0.129 RESID 15 (S): N 113.958 113.958 114.476 -0.518 RESID 15 (S): HA 4.531 4.531 4.653 -0.122 RESID 15 (S): C 173.205 173.205 173.956 -0.751 RESID 15 (S): CA 58.826 58.826 58.897 -0.071 RESID 15 (S): CB 65.097 65.097 65.051 0.046 RESID 15 (S): H 9.497 9.497 9.194 0.303 RESID 16 (Q): N 118.516 118.516 119.089 -0.573 RESID 16 (Q): HA 4.744 4.744 4.607 0.137 RESID 16 (Q): C 176.335 176.335 174.750 1.585 RESID 16 (Q): CA 53.941 53.941 54.601 -0.660 RESID 16 (Q): CB 31.323 31.323 31.154 0.169 RESID 16 (Q): H 8.049 8.049 7.908 0.141 RESID 17 (D): N 124.190 124.190 121.249 2.941 RESID 17 (D): HA 4.109 4.109 4.442 -0.333 RESID 17 (D): C 178.349 178.349 177.903 0.446 RESID 17 (D): CA 58.947 58.947 57.300 1.647 RESID 17 (D): CB 39.523 39.523 40.264 -0.741 RESID 17 (D): H 9.208 9.208 8.708 0.500 RESID 18 (S): N 112.259 112.259 112.329 -0.070 RESID 18 (S): HA 4.228 4.228 4.262 -0.034 RESID 18 (S): C 175.037 175.037 175.457 -0.420 RESID 18 (S): CA 60.093 60.093 59.880 0.213 RESID 18 (S): CB 62.134 62.134 63.106 -0.972 RESID 18 (S): H 8.371 8.371 8.382 -0.011 RESID 19 (D): N 120.750 120.750 120.548 0.202 RESID 19 (D): HA 4.591 4.591 4.636 -0.045 RESID 19 (D): C 175.958 175.958 176.431 -0.473 RESID 19 (D): CA 55.885 55.885 55.108 0.777 RESID 19 (D): CB 42.022 42.022 41.166 0.855 RESID 19 (D): H 7.697 7.697 7.827 -0.130 RESID 20 (C): N 118.125 118.125 116.674 1.451 RESID 20 (C): HA 4.977 4.977 4.700 0.277 RESID 20 (C): C 174.152 174.152 174.967 -0.815 RESID 20 (C): CA 51.981 51.981 58.395 -6.414 RESID 20 (C): CB 39.974 39.974 29.763 10.211 RESID 20 (C): H 7.947 7.947 7.754 0.193 RESID 21 (L): N 121.658 121.658 121.531 0.127 RESID 21 (L): HA 4.167 4.167 4.334 -0.167 RESID 21 (L): C 176.589 176.589 177.434 -0.845 RESID 21 (L): CA 54.886 54.886 54.568 0.318 RESID 21 (L): CB 42.923 42.923 42.767 0.156 RESID 21 (L): H 8.522 8.522 8.520 0.002 RESID 22 (A): N 121.907 121.907 123.413 -1.506 RESID 22 (A): HA 4.072 4.072 4.144 -0.072 RESID 22 (A): C 178.382 178.382 178.516 -0.134 RESID 22 (A): CA 53.965 53.965 53.510 0.455 RESID 22 (A): CB 17.944 17.944 18.211 -0.267 RESID 22 (A): H 8.104 8.104 8.446 -0.342 RESID 23 (G): N 110.790 110.790 112.391 -1.601 RESID 23 (G): C 174.553 174.553 174.549 0.004 RESID 23 (G): CA 44.621 44.621 44.740 -0.119 RESID 23 (G): H 8.644 8.644 8.809 -0.165 RESID 24 (C): N 119.431 119.431 118.426 1.005 RESID 24 (C): HA 4.850 4.850 4.958 -0.108 RESID 24 (C): C 172.768 172.768 173.905 -1.137 RESID 24 (C): CA 54.902 54.902 58.078 -3.176 RESID 24 (C): CB 46.168 46.168 30.029 16.139 RESID 24 (C): H 8.491 8.491 7.678 0.813 RESID 25 (V): N 115.469 115.469 115.796 -0.327 RESID 25 (V): HA 4.367 4.367 4.684 -0.317 RESID 25 (V): C 175.161 175.161 173.796 1.365 RESID 25 (V): CA 59.327 59.327 59.306 0.021 RESID 25 (V): CB 35.035 35.035 34.737 0.298 RESID 25 (V): H 9.324 9.324 9.009 0.315 RESID 26 (C): N 123.350 123.350 121.252 2.098 RESID 26 (C): HA 4.810 4.810 4.805 0.005 RESID 26 (C): C 174.891 174.891 176.152 -1.261 RESID 26 (C): CA 55.199 55.199 58.517 -3.318 RESID 26 (C): CB 38.260 38.260 25.456 12.804 RESID 26 (C): H 9.346 9.346 8.857 0.489 RESID 27 (G): N 117.742 117.742 116.736 1.006 RESID 27 (G): CA 45.458 45.458 44.103 1.355 RESID 27 (G): H 8.259 8.259 8.836 -0.577 RESID 28 (P): HA 4.370 4.370 4.432 -0.062 RESID 28 (P): C 176.720 176.720 176.756 -0.036 RESID 28 (P): CA 64.486 64.486 64.321 0.165 RESID 28 (P): CB 31.553 31.553 31.614 -0.062 RESID 29 (N): N 114.300 114.300 116.487 -2.187 RESID 29 (N): HA 4.649 4.649 4.686 -0.037 RESID 29 (N): C 175.490 175.490 176.514 -1.024 RESID 29 (N): CA 52.335 52.335 52.948 -0.613 RESID 29 (N): CB 37.566 37.566 37.671 -0.105 RESID 29 (N): H 8.061 8.061 8.215 -0.154 RESID 30 (G): N 107.086 107.086 107.240 -0.154 RESID 30 (G): C 173.758 173.758 172.906 0.852 RESID 30 (G): CA 46.312 46.312 45.154 1.158 RESID 30 (G): H 8.294 8.294 8.004 0.290 RESID 31 (F): N 115.129 115.129 118.179 -3.050 RESID 31 (F): HA 5.350 5.350 5.289 0.061 RESID 31 (F): C 176.773 176.773 175.220 1.553 RESID 31 (F): CA 56.410 56.410 56.189 0.221 RESID 31 (F): CB 42.474 42.474 42.705 -0.231 RESID 31 (F): H 7.167 7.167 8.350 -1.183 RESID 32 (C): N 123.123 123.123 120.636 2.487 RESID 32 (C): HA 5.099 5.099 5.169 -0.070 RESID 32 (C): C 175.875 175.875 175.957 -0.082 RESID 32 (C): CA 55.430 55.430 59.390 -3.960 RESID 32 (C): CB 42.087 42.087 26.428 15.659 RESID 32 (C): H 8.708 8.708 8.889 -0.181 N HA C CA CB H RESID 3 (P): ----- 0.086 0.668 0.567 1.520 ----- RESID 4 (Q): 0.068 -0.753 0.676 0.589 -1.687 -0.632 RESID 5 (G): 1.783 ----- 0.379 -0.487 ----- 0.091 RESID 6 (R): -0.712 -0.421 -0.531 1.012 -1.530 -0.254 RESID 7 (G): -1.316 ----- -0.160 -1.157 ----- -0.232 RESID 8 (D): 1.721 -0.157 0.726 -0.220 -0.644 -0.194 RESID 9 (W): -0.930 -0.325 0.846 1.089 -0.248 -0.521 RESID 10 (A): 1.081 0.003 ----- -0.370 -0.393 -0.123 RESID 11 (P): ----- -0.566 0.020 0.895 -0.105 ----- RESID 12 (T): 1.811 -0.224 -1.036 -0.044 0.792 -0.077 RESID 13 (S): 1.095 0.096 -1.593 -0.201 0.925 -0.008 RESID 14 (C): -4.385 0.131 -1.004 -2.868 15.845 0.129 RESID 15 (S): -0.518 -0.122 -0.751 -0.071 0.046 0.303 RESID 16 (Q): -0.573 0.137 1.585 -0.660 0.169 0.141 RESID 17 (D): 2.941 -0.333 0.446 1.647 -0.741 0.500 RESID 18 (S): -0.070 -0.034 -0.420 0.213 -0.972 -0.011 RESID 19 (D): 0.202 -0.045 -0.473 0.777 0.855 -0.130 RESID 20 (C): 1.451 0.277 -0.815 -6.414 10.211 0.193 RESID 21 (L): 0.127 -0.167 -0.845 0.318 0.156 0.002 RESID 22 (A): -1.506 -0.072 -0.134 0.455 -0.267 -0.342 RESID 23 (G): -1.601 ----- 0.004 -0.119 ----- -0.165 RESID 24 (C): 1.005 -0.108 -1.137 -3.176 16.139 0.813 RESID 25 (V): -0.327 -0.317 1.365 0.021 0.298 0.315 RESID 26 (C): 2.098 0.005 -1.261 -3.318 12.804 0.489 RESID 27 (G): 1.006 ----- ----- 1.355 ----- -0.577 RESID 28 (P): ----- -0.062 -0.036 0.165 -0.062 ----- RESID 29 (N): -2.187 -0.037 -1.024 -0.613 -0.105 -0.154 RESID 30 (G): -0.154 ----- 0.852 1.158 ----- 0.290 RESID 31 (F): -3.050 0.061 1.553 0.221 -0.231 -1.183 RESID 32 (C): 2.487 -0.070 -0.082 -3.960 15.659 -0.181 DATA CS_STAT_INFO N RMS: 1.710 ppm Count: 28 Average Difference: -0.133 +/- 1.737 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 36 Average Difference: 0.074 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 28 Average Difference: 0.078 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.815 ppm Count: 31 Average Difference: 0.479 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 6.919 ppm Count: 26 Average Difference: -3.186 +/- 6.263 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 28 Average Difference: 0.046 +/- 0.399 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 119.277 1.234 RESID 2 (C): HA 4.873 4.873 4.827 0.046 RESID 2 (C): CA 53.145 53.145 55.727 -2.582 RESID 2 (C): CB 41.921 41.921 26.573 15.348 RESID 2 (C): H 8.866 8.866 8.690 0.176 RESID 3 (P): HA 4.298 4.298 4.226 0.072 RESID 3 (P): C 176.294 176.294 175.683 0.611 RESID 3 (P): CA 63.774 63.774 63.135 0.639 RESID 3 (P): CB 31.891 31.891 30.234 1.657 RESID 4 (Q): N 118.141 118.141 119.191 -1.050 RESID 4 (Q): HA 3.894 3.894 4.680 -0.786 RESID 4 (Q): C 176.143 176.143 175.057 1.086 RESID 4 (Q): CA 56.173 56.173 55.216 0.957 RESID 4 (Q): CB 29.568 29.568 30.317 -0.749 RESID 4 (Q): H 7.648 7.648 8.271 -0.623 RESID 5 (G): N 108.656 108.656 107.016 1.640 RESID 5 (G): C 173.733 173.733 174.224 -0.491 RESID 5 (G): CA 45.257 45.257 45.089 0.168 RESID 5 (G): H 7.759 7.759 7.838 -0.079 RESID 6 (R): N 119.446 119.446 120.826 -1.380 RESID 6 (R): HA 4.389 4.389 4.684 -0.295 RESID 6 (R): C 176.780 176.780 176.734 0.046 RESID 6 (R): CA 55.538 55.538 55.008 0.530 RESID 6 (R): CB 31.543 31.543 31.483 0.060 RESID 6 (R): H 7.865 7.865 7.784 0.081 RESID 7 (G): N 109.318 109.318 109.090 0.228 RESID 7 (G): C 174.275 174.275 174.883 -0.608 RESID 7 (G): CA 46.020 46.020 46.577 -0.557 RESID 7 (G): H 8.529 8.529 8.595 -0.066 RESID 8 (D): N 121.036 121.036 119.343 1.693 RESID 8 (D): HA 4.555 4.555 4.746 -0.191 RESID 8 (D): C 175.562 175.562 175.873 -0.311 RESID 8 (D): CA 53.748 53.748 54.136 -0.388 RESID 8 (D): CB 40.059 40.059 40.553 -0.494 RESID 8 (D): H 8.414 8.414 8.614 -0.200 RESID 9 (W): N 121.704 121.704 122.068 -0.364 RESID 9 (W): HA 4.493 4.493 4.813 -0.320 RESID 9 (W): C 175.498 175.498 175.082 0.416 RESID 9 (W): CA 57.094 57.094 55.843 1.251 RESID 9 (W): CB 29.809 29.809 29.281 0.528 RESID 9 (W): H 7.814 7.814 7.360 0.454 RESID 10 (A): N 128.588 128.588 128.035 0.553 RESID 10 (A): HA 4.413 4.413 4.430 -0.017 RESID 10 (A): CA 50.270 50.270 50.720 -0.450 RESID 10 (A): CB 18.115 18.115 18.515 -0.400 RESID 10 (A): H 8.163 8.163 7.986 0.177 RESID 11 (P): HA 4.331 4.331 4.946 -0.615 RESID 11 (P): C 176.753 176.753 176.813 -0.060 RESID 11 (P): CA 62.996 62.996 62.133 0.863 RESID 11 (P): CB 32.445 32.445 32.496 -0.051 RESID 12 (T): N 119.798 119.798 117.342 2.456 RESID 12 (T): HA 4.512 4.512 4.723 -0.211 RESID 12 (T): C 173.572 173.572 174.735 -1.163 RESID 12 (T): CA 62.099 62.099 62.144 -0.045 RESID 12 (T): CB 71.060 71.060 70.019 1.041 RESID 12 (T): H 9.006 9.006 8.561 0.445 RESID 13 (S): N 123.494 123.494 121.779 1.715 RESID 13 (S): HA 4.539 4.539 4.194 0.345 RESID 13 (S): C 172.953 172.953 174.386 -1.433 RESID 13 (S): CA 58.421 58.421 58.237 0.184 RESID 13 (S): CB 63.844 63.844 62.953 0.891 RESID 13 (S): H 8.805 8.805 8.743 0.062 RESID 14 (C): N 116.548 116.548 120.882 -4.334 RESID 14 (C): HA 4.940 4.940 4.817 0.123 RESID 14 (C): C 172.746 172.746 173.553 -0.807 RESID 14 (C): CA 53.806 53.806 56.806 -3.000 RESID 14 (C): CB 47.605 47.605 31.612 15.993 RESID 14 (C): H 8.265 8.265 8.243 0.022 RESID 15 (S): N 113.958 113.958 114.080 -0.122 RESID 15 (S): HA 4.531 4.531 4.582 -0.051 RESID 15 (S): C 173.205 173.205 173.756 -0.551 RESID 15 (S): CA 58.826 58.826 58.936 -0.110 RESID 15 (S): CB 65.097 65.097 64.886 0.211 RESID 15 (S): H 9.497 9.497 9.067 0.430 RESID 16 (Q): N 118.516 118.516 119.122 -0.606 RESID 16 (Q): HA 4.744 4.744 4.616 0.128 RESID 16 (Q): C 176.335 176.335 174.611 1.724 RESID 16 (Q): CA 53.941 53.941 54.746 -0.805 RESID 16 (Q): CB 31.323 31.323 31.128 0.195 RESID 16 (Q): H 8.049 8.049 7.770 0.279 RESID 17 (D): N 124.190 124.190 122.565 1.625 RESID 17 (D): HA 4.109 4.109 4.394 -0.285 RESID 17 (D): C 178.349 178.349 178.164 0.185 RESID 17 (D): CA 58.947 58.947 57.219 1.728 RESID 17 (D): CB 39.523 39.523 40.385 -0.862 RESID 17 (D): H 9.208 9.208 8.727 0.481 RESID 18 (S): N 112.259 112.259 112.294 -0.035 RESID 18 (S): HA 4.228 4.228 4.256 -0.028 RESID 18 (S): C 175.037 175.037 175.020 0.017 RESID 18 (S): CA 60.093 60.093 59.597 0.496 RESID 18 (S): CB 62.134 62.134 62.937 -0.803 RESID 18 (S): H 8.371 8.371 8.122 0.249 RESID 19 (D): N 120.750 120.750 120.419 0.331 RESID 19 (D): HA 4.591 4.591 4.688 -0.097 RESID 19 (D): C 175.958 175.958 176.233 -0.275 RESID 19 (D): CA 55.885 55.885 54.822 1.063 RESID 19 (D): CB 42.022 42.022 41.108 0.914 RESID 19 (D): H 7.697 7.697 7.746 -0.049 RESID 20 (C): N 118.125 118.125 116.651 1.474 RESID 20 (C): HA 4.977 4.977 4.697 0.280 RESID 20 (C): C 174.152 174.152 174.477 -0.325 RESID 20 (C): CA 51.981 51.981 57.939 -5.958 RESID 20 (C): CB 39.974 39.974 30.011 9.963 RESID 20 (C): H 7.947 7.947 7.671 0.276 RESID 21 (L): N 121.658 121.658 121.470 0.188 RESID 21 (L): HA 4.167 4.167 4.379 -0.212 RESID 21 (L): C 176.589 176.589 177.362 -0.773 RESID 21 (L): CA 54.886 54.886 54.406 0.480 RESID 21 (L): CB 42.923 42.923 42.757 0.166 RESID 21 (L): H 8.522 8.522 8.317 0.205 RESID 22 (A): N 121.907 121.907 122.930 -1.023 RESID 22 (A): HA 4.072 4.072 4.191 -0.119 RESID 22 (A): C 178.382 178.382 178.572 -0.190 RESID 22 (A): CA 53.965 53.965 53.549 0.416 RESID 22 (A): CB 17.944 17.944 18.515 -0.571 RESID 22 (A): H 8.104 8.104 8.443 -0.339 RESID 23 (G): N 110.790 110.790 111.527 -0.737 RESID 23 (G): C 174.553 174.553 174.753 -0.200 RESID 23 (G): CA 44.621 44.621 44.808 -0.187 RESID 23 (G): H 8.644 8.644 8.706 -0.062 RESID 24 (C): N 119.431 119.431 120.062 -0.631 RESID 24 (C): HA 4.850 4.850 5.182 -0.332 RESID 24 (C): C 172.768 172.768 174.157 -1.389 RESID 24 (C): CA 54.902 54.902 59.126 -4.224 RESID 24 (C): CB 46.168 46.168 29.858 16.310 RESID 24 (C): H 8.491 8.491 7.708 0.783 RESID 25 (V): N 115.469 115.469 117.237 -1.768 RESID 25 (V): HA 4.367 4.367 4.684 -0.317 RESID 25 (V): C 175.161 175.161 173.820 1.341 RESID 25 (V): CA 59.327 59.327 59.283 0.044 RESID 25 (V): CB 35.035 35.035 34.928 0.107 RESID 25 (V): H 9.324 9.324 9.196 0.128 RESID 26 (C): N 123.350 123.350 121.696 1.654 RESID 26 (C): HA 4.810 4.810 4.816 -0.006 RESID 26 (C): C 174.891 174.891 176.251 -1.360 RESID 26 (C): CA 55.199 55.199 58.899 -3.700 RESID 26 (C): CB 38.260 38.260 25.420 12.840 RESID 26 (C): H 9.346 9.346 8.876 0.470 RESID 27 (G): N 117.742 117.742 116.838 0.904 RESID 27 (G): CA 45.458 45.458 44.216 1.242 RESID 27 (G): H 8.259 8.259 9.044 -0.785 RESID 28 (P): HA 4.370 4.370 4.429 -0.059 RESID 28 (P): C 176.720 176.720 176.847 -0.127 RESID 28 (P): CA 64.486 64.486 64.379 0.107 RESID 28 (P): CB 31.553 31.553 31.659 -0.106 RESID 29 (N): N 114.300 114.300 116.409 -2.109 RESID 29 (N): HA 4.649 4.649 4.692 -0.043 RESID 29 (N): C 175.490 175.490 176.393 -0.903 RESID 29 (N): CA 52.335 52.335 52.953 -0.618 RESID 29 (N): CB 37.566 37.566 37.608 -0.042 RESID 29 (N): H 8.061 8.061 8.234 -0.173 RESID 30 (G): N 107.086 107.086 107.345 -0.259 RESID 30 (G): C 173.758 173.758 172.917 0.841 RESID 30 (G): CA 46.312 46.312 45.133 1.179 RESID 30 (G): H 8.294 8.294 7.953 0.341 RESID 31 (F): N 115.129 115.129 118.012 -2.883 RESID 31 (F): HA 5.350 5.350 5.307 0.043 RESID 31 (F): C 176.773 176.773 175.069 1.704 RESID 31 (F): CA 56.410 56.410 56.251 0.159 RESID 31 (F): CB 42.474 42.474 42.955 -0.481 RESID 31 (F): H 7.167 7.167 8.239 -1.072 RESID 32 (C): N 123.123 123.123 120.498 2.625 RESID 32 (C): HA 5.099 5.099 5.151 -0.052 RESID 32 (C): C 175.875 175.875 175.863 0.012 RESID 32 (C): CA 55.430 55.430 59.373 -3.943 RESID 32 (C): CB 42.087 42.087 26.192 15.895 RESID 32 (C): H 8.708 8.708 8.880 -0.172 N HA C CA CB H RESID 3 (P): ----- 0.072 0.611 0.639 1.657 ----- RESID 4 (Q): -1.050 -0.786 1.086 0.957 -0.749 -0.623 RESID 5 (G): 1.640 ----- -0.491 0.168 ----- -0.079 RESID 6 (R): -1.380 -0.295 0.046 0.530 0.060 0.081 RESID 7 (G): 0.228 ----- -0.608 -0.557 ----- -0.066 RESID 8 (D): 1.693 -0.191 -0.311 -0.388 -0.494 -0.200 RESID 9 (W): -0.364 -0.320 0.416 1.251 0.528 0.454 RESID 10 (A): 0.553 -0.017 ----- -0.450 -0.400 0.177 RESID 11 (P): ----- -0.615 -0.060 0.863 -0.051 ----- RESID 12 (T): 2.456 -0.211 -1.163 -0.045 1.041 0.445 RESID 13 (S): 1.715 0.345 -1.433 0.184 0.891 0.062 RESID 14 (C): -4.334 0.123 -0.807 -3.000 15.993 0.022 RESID 15 (S): -0.122 -0.051 -0.551 -0.110 0.211 0.430 RESID 16 (Q): -0.606 0.128 1.724 -0.805 0.195 0.279 RESID 17 (D): 1.625 -0.285 0.185 1.728 -0.862 0.481 RESID 18 (S): -0.035 -0.028 0.017 0.496 -0.803 0.249 RESID 19 (D): 0.331 -0.097 -0.275 1.063 0.914 -0.049 RESID 20 (C): 1.474 0.280 -0.325 -5.958 9.963 0.276 RESID 21 (L): 0.188 -0.212 -0.773 0.480 0.166 0.205 RESID 22 (A): -1.023 -0.119 -0.190 0.416 -0.571 -0.339 RESID 23 (G): -0.737 ----- -0.200 -0.187 ----- -0.062 RESID 24 (C): -0.631 -0.332 -1.389 -4.224 16.310 0.783 RESID 25 (V): -1.768 -0.317 1.341 0.044 0.107 0.128 RESID 26 (C): 1.654 -0.006 -1.360 -3.700 12.840 0.470 RESID 27 (G): 0.904 ----- ----- 1.242 ----- -0.785 RESID 28 (P): ----- -0.059 -0.127 0.107 -0.106 ----- RESID 29 (N): -2.109 -0.043 -0.903 -0.618 -0.042 -0.173 RESID 30 (G): -0.259 ----- 0.841 1.179 ----- 0.341 RESID 31 (F): -2.883 0.043 1.704 0.159 -0.481 -1.072 RESID 32 (C): 2.625 -0.052 0.012 -3.943 15.895 -0.172 DATA CS_STAT_INFO N RMS: 1.604 ppm Count: 28 Average Difference: -0.036 +/- 1.633 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 36 Average Difference: 0.078 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 28 Average Difference: 0.107 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.898 ppm Count: 31 Average Difference: 0.486 +/- 1.865 ppm DATA CS_STAT_INFO CB RMS: 7.024 ppm Count: 26 Average Difference: -3.368 +/- 6.287 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 28 Average Difference: -0.051 +/- 0.405 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 118.156 2.355 RESID 2 (C): HA 4.873 4.873 4.789 0.084 RESID 2 (C): CA 53.145 53.145 55.875 -2.730 RESID 2 (C): CB 41.921 41.921 27.671 14.250 RESID 2 (C): H 8.866 8.866 8.164 0.702 RESID 3 (P): HA 4.298 4.298 4.124 0.174 RESID 3 (P): C 176.294 176.294 175.440 0.854 RESID 3 (P): CA 63.774 63.774 63.098 0.676 RESID 3 (P): CB 31.891 31.891 29.913 1.978 RESID 4 (Q): N 118.141 118.141 117.358 0.783 RESID 4 (Q): HA 3.894 3.894 4.624 -0.730 RESID 4 (Q): C 176.143 176.143 175.028 1.115 RESID 4 (Q): CA 56.173 56.173 55.101 1.072 RESID 4 (Q): CB 29.568 29.568 30.585 -1.017 RESID 4 (Q): H 7.648 7.648 8.170 -0.522 RESID 5 (G): N 108.656 108.656 106.678 1.978 RESID 5 (G): C 173.733 173.733 173.179 0.554 RESID 5 (G): CA 45.257 45.257 45.748 -0.491 RESID 5 (G): H 7.759 7.759 7.532 0.227 RESID 6 (R): N 119.446 119.446 120.639 -1.193 RESID 6 (R): HA 4.389 4.389 4.816 -0.427 RESID 6 (R): C 176.780 176.780 177.262 -0.482 RESID 6 (R): CA 55.538 55.538 54.576 0.962 RESID 6 (R): CB 31.543 31.543 33.288 -1.744 RESID 6 (R): H 7.865 7.865 8.349 -0.484 RESID 7 (G): N 109.318 109.318 110.904 -1.586 RESID 7 (G): C 174.275 174.275 174.398 -0.123 RESID 7 (G): CA 46.020 46.020 47.206 -1.186 RESID 7 (G): H 8.529 8.529 8.767 -0.238 RESID 8 (D): N 121.036 121.036 119.734 1.302 RESID 8 (D): HA 4.555 4.555 4.681 -0.126 RESID 8 (D): C 175.562 175.562 174.968 0.594 RESID 8 (D): CA 53.748 53.748 54.123 -0.375 RESID 8 (D): CB 40.059 40.059 40.503 -0.444 RESID 8 (D): H 8.414 8.414 8.673 -0.259 RESID 9 (W): N 121.704 121.704 122.730 -1.026 RESID 9 (W): HA 4.493 4.493 4.803 -0.310 RESID 9 (W): C 175.498 175.498 174.625 0.873 RESID 9 (W): CA 57.094 57.094 55.928 1.166 RESID 9 (W): CB 29.809 29.809 29.627 0.182 RESID 9 (W): H 7.814 7.814 8.274 -0.460 RESID 10 (A): N 128.588 128.588 128.018 0.570 RESID 10 (A): HA 4.413 4.413 4.421 -0.008 RESID 10 (A): CA 50.270 50.270 50.660 -0.390 RESID 10 (A): CB 18.115 18.115 18.563 -0.448 RESID 10 (A): H 8.163 8.163 8.405 -0.242 RESID 11 (P): HA 4.331 4.331 4.939 -0.608 RESID 11 (P): C 176.753 176.753 176.690 0.063 RESID 11 (P): CA 62.996 62.996 62.072 0.924 RESID 11 (P): CB 32.445 32.445 32.588 -0.143 RESID 12 (T): N 119.798 119.798 116.226 3.572 RESID 12 (T): HA 4.512 4.512 4.709 -0.197 RESID 12 (T): C 173.572 173.572 174.283 -0.711 RESID 12 (T): CA 62.099 62.099 61.780 0.319 RESID 12 (T): CB 71.060 71.060 70.674 0.386 RESID 12 (T): H 9.006 9.006 8.295 0.711 RESID 13 (S): N 123.494 123.494 121.209 2.285 RESID 13 (S): HA 4.539 4.539 4.360 0.179 RESID 13 (S): C 172.953 172.953 174.362 -1.409 RESID 13 (S): CA 58.421 58.421 59.513 -1.092 RESID 13 (S): CB 63.844 63.844 63.469 0.375 RESID 13 (S): H 8.805 8.805 8.816 -0.011 RESID 14 (C): N 116.548 116.548 121.838 -5.290 RESID 14 (C): HA 4.940 4.940 4.987 -0.047 RESID 14 (C): C 172.746 172.746 173.358 -0.612 RESID 14 (C): CA 53.806 53.806 56.479 -2.673 RESID 14 (C): CB 47.605 47.605 31.343 16.262 RESID 14 (C): H 8.265 8.265 8.768 -0.503 RESID 15 (S): N 113.958 113.958 114.147 -0.189 RESID 15 (S): HA 4.531 4.531 4.658 -0.127 RESID 15 (S): C 173.205 173.205 173.695 -0.490 RESID 15 (S): CA 58.826 58.826 58.798 0.028 RESID 15 (S): CB 65.097 65.097 65.060 0.037 RESID 15 (S): H 9.497 9.497 9.106 0.391 RESID 16 (Q): N 118.516 118.516 119.325 -0.809 RESID 16 (Q): HA 4.744 4.744 4.707 0.037 RESID 16 (Q): C 176.335 176.335 174.397 1.938 RESID 16 (Q): CA 53.941 53.941 54.818 -0.877 RESID 16 (Q): CB 31.323 31.323 30.800 0.522 RESID 16 (Q): H 8.049 8.049 7.646 0.403 RESID 17 (D): N 124.190 124.190 121.869 2.321 RESID 17 (D): HA 4.109 4.109 4.437 -0.328 RESID 17 (D): C 178.349 178.349 178.291 0.058 RESID 17 (D): CA 58.947 58.947 56.950 1.997 RESID 17 (D): CB 39.523 39.523 40.446 -0.923 RESID 17 (D): H 9.208 9.208 8.869 0.339 RESID 18 (S): N 112.259 112.259 112.653 -0.394 RESID 18 (S): HA 4.228 4.228 4.254 -0.026 RESID 18 (S): C 175.037 175.037 175.034 0.003 RESID 18 (S): CA 60.093 60.093 59.579 0.514 RESID 18 (S): CB 62.134 62.134 62.949 -0.815 RESID 18 (S): H 8.371 8.371 8.104 0.267 RESID 19 (D): N 120.750 120.750 120.452 0.298 RESID 19 (D): HA 4.591 4.591 4.646 -0.055 RESID 19 (D): C 175.958 175.958 176.219 -0.261 RESID 19 (D): CA 55.885 55.885 54.992 0.893 RESID 19 (D): CB 42.022 42.022 41.047 0.975 RESID 19 (D): H 7.697 7.697 7.688 0.009 RESID 20 (C): N 118.125 118.125 116.288 1.837 RESID 20 (C): HA 4.977 4.977 4.709 0.268 RESID 20 (C): C 174.152 174.152 174.685 -0.533 RESID 20 (C): CA 51.981 51.981 58.052 -6.071 RESID 20 (C): CB 39.974 39.974 30.034 9.940 RESID 20 (C): H 7.947 7.947 7.639 0.308 RESID 21 (L): N 121.658 121.658 121.192 0.466 RESID 21 (L): HA 4.167 4.167 4.360 -0.193 RESID 21 (L): C 176.589 176.589 177.566 -0.977 RESID 21 (L): CA 54.886 54.886 54.497 0.389 RESID 21 (L): CB 42.923 42.923 42.778 0.145 RESID 21 (L): H 8.522 8.522 8.447 0.076 RESID 22 (A): N 121.907 121.907 123.085 -1.178 RESID 22 (A): HA 4.072 4.072 4.159 -0.087 RESID 22 (A): C 178.382 178.382 178.454 -0.072 RESID 22 (A): CA 53.965 53.965 53.492 0.473 RESID 22 (A): CB 17.944 17.944 18.158 -0.214 RESID 22 (A): H 8.104 8.104 8.458 -0.354 RESID 23 (G): N 110.790 110.790 111.571 -0.781 RESID 23 (G): C 174.553 174.553 174.660 -0.107 RESID 23 (G): CA 44.621 44.621 44.806 -0.185 RESID 23 (G): H 8.644 8.644 8.660 -0.016 RESID 24 (C): N 119.431 119.431 119.883 -0.452 RESID 24 (C): HA 4.850 4.850 4.935 -0.085 RESID 24 (C): C 172.768 172.768 174.249 -1.481 RESID 24 (C): CA 54.902 54.902 58.824 -3.922 RESID 24 (C): CB 46.168 46.168 29.646 16.522 RESID 24 (C): H 8.491 8.491 7.591 0.900 RESID 25 (V): N 115.469 115.469 116.284 -0.815 RESID 25 (V): HA 4.367 4.367 4.616 -0.249 RESID 25 (V): C 175.161 175.161 173.755 1.406 RESID 25 (V): CA 59.327 59.327 59.399 -0.072 RESID 25 (V): CB 35.035 35.035 34.433 0.602 RESID 25 (V): H 9.324 9.324 9.087 0.237 RESID 26 (C): N 123.350 123.350 121.356 1.994 RESID 26 (C): HA 4.810 4.810 4.964 -0.154 RESID 26 (C): C 174.891 174.891 176.136 -1.245 RESID 26 (C): CA 55.199 55.199 58.585 -3.386 RESID 26 (C): CB 38.260 38.260 25.734 12.526 RESID 26 (C): H 9.346 9.346 8.878 0.468 RESID 27 (G): N 117.742 117.742 116.592 1.150 RESID 27 (G): CA 45.458 45.458 44.252 1.206 RESID 27 (G): H 8.259 8.259 9.051 -0.792 RESID 28 (P): HA 4.370 4.370 4.431 -0.061 RESID 28 (P): C 176.720 176.720 176.800 -0.080 RESID 28 (P): CA 64.486 64.486 64.397 0.089 RESID 28 (P): CB 31.553 31.553 31.668 -0.115 RESID 29 (N): N 114.300 114.300 116.256 -1.956 RESID 29 (N): HA 4.649 4.649 4.671 -0.022 RESID 29 (N): C 175.490 175.490 176.348 -0.858 RESID 29 (N): CA 52.335 52.335 52.876 -0.541 RESID 29 (N): CB 37.566 37.566 37.558 0.008 RESID 29 (N): H 8.061 8.061 8.204 -0.143 RESID 30 (G): N 107.086 107.086 107.192 -0.106 RESID 30 (G): C 173.758 173.758 172.852 0.906 RESID 30 (G): CA 46.312 46.312 45.157 1.155 RESID 30 (G): H 8.294 8.294 7.968 0.326 RESID 31 (F): N 115.129 115.129 118.803 -3.674 RESID 31 (F): HA 5.350 5.350 5.320 0.030 RESID 31 (F): C 176.773 176.773 175.400 1.373 RESID 31 (F): CA 56.410 56.410 55.938 0.472 RESID 31 (F): CB 42.474 42.474 42.296 0.178 RESID 31 (F): H 7.167 7.167 8.181 -1.014 RESID 32 (C): N 123.123 123.123 120.876 2.247 RESID 32 (C): HA 5.099 5.099 5.208 -0.109 RESID 32 (C): C 175.875 175.875 175.847 0.028 RESID 32 (C): CA 55.430 55.430 59.343 -3.913 RESID 32 (C): CB 42.087 42.087 26.641 15.446 RESID 32 (C): H 8.708 8.708 8.931 -0.223 N HA C CA CB H RESID 3 (P): ----- 0.174 0.854 0.676 1.978 ----- RESID 4 (Q): 0.783 -0.730 1.115 1.072 -1.017 -0.522 RESID 5 (G): 1.978 ----- 0.554 -0.491 ----- 0.227 RESID 6 (R): -1.193 -0.427 -0.482 0.962 -1.744 -0.484 RESID 7 (G): -1.586 ----- -0.123 -1.186 ----- -0.238 RESID 8 (D): 1.302 -0.126 0.594 -0.375 -0.444 -0.259 RESID 9 (W): -1.026 -0.310 0.873 1.166 0.182 -0.460 RESID 10 (A): 0.570 -0.008 ----- -0.390 -0.448 -0.242 RESID 11 (P): ----- -0.608 0.063 0.924 -0.143 ----- RESID 12 (T): 3.572 -0.197 -0.711 0.319 0.386 0.711 RESID 13 (S): 2.285 0.179 -1.409 -1.092 0.375 -0.011 RESID 14 (C): -5.290 -0.047 -0.612 -2.673 16.262 -0.503 RESID 15 (S): -0.189 -0.127 -0.490 0.028 0.037 0.391 RESID 16 (Q): -0.809 0.037 1.938 -0.877 0.522 0.403 RESID 17 (D): 2.321 -0.328 0.058 1.997 -0.923 0.339 RESID 18 (S): -0.394 -0.026 0.003 0.514 -0.815 0.267 RESID 19 (D): 0.298 -0.055 -0.261 0.893 0.975 0.009 RESID 20 (C): 1.837 0.268 -0.533 -6.071 9.940 0.308 RESID 21 (L): 0.466 -0.193 -0.977 0.389 0.145 0.076 RESID 22 (A): -1.178 -0.087 -0.072 0.473 -0.214 -0.354 RESID 23 (G): -0.781 ----- -0.107 -0.185 ----- -0.016 RESID 24 (C): -0.452 -0.085 -1.481 -3.922 16.522 0.900 RESID 25 (V): -0.815 -0.249 1.406 -0.072 0.602 0.237 RESID 26 (C): 1.994 -0.154 -1.245 -3.386 12.526 0.468 RESID 27 (G): 1.150 ----- ----- 1.206 ----- -0.792 RESID 28 (P): ----- -0.061 -0.080 0.089 -0.115 ----- RESID 29 (N): -1.956 -0.022 -0.858 -0.541 0.008 -0.143 RESID 30 (G): -0.106 ----- 0.906 1.155 ----- 0.326 RESID 31 (F): -3.674 0.030 1.373 0.472 0.178 -1.014 RESID 32 (C): 2.247 -0.109 0.028 -3.913 15.446 -0.223 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 28 Average Difference: -0.132 +/- 1.953 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 36 Average Difference: 0.074 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 28 Average Difference: -0.012 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.893 ppm Count: 31 Average Difference: 0.502 +/- 1.856 ppm DATA CS_STAT_INFO CB RMS: 6.925 ppm Count: 26 Average Difference: -3.249 +/- 6.236 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 28 Average Difference: -0.004 +/- 0.465 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 120.734 -0.223 RESID 2 (C): HA 4.873 4.873 4.827 0.046 RESID 2 (C): CA 53.145 53.145 55.071 -1.926 RESID 2 (C): CB 41.921 41.921 27.137 14.784 RESID 2 (C): H 8.866 8.866 8.360 0.506 RESID 3 (P): HA 4.298 4.298 4.230 0.068 RESID 3 (P): C 176.294 176.294 175.584 0.710 RESID 3 (P): CA 63.774 63.774 63.025 0.749 RESID 3 (P): CB 31.891 31.891 30.306 1.585 RESID 4 (Q): N 118.141 118.141 118.716 -0.575 RESID 4 (Q): HA 3.894 3.894 4.671 -0.777 RESID 4 (Q): C 176.143 176.143 174.738 1.405 RESID 4 (Q): CA 56.173 56.173 55.167 1.006 RESID 4 (Q): CB 29.568 29.568 30.353 -0.785 RESID 4 (Q): H 7.648 7.648 8.319 -0.671 RESID 5 (G): N 108.656 108.656 106.397 2.259 RESID 5 (G): C 173.733 173.733 173.663 0.070 RESID 5 (G): CA 45.257 45.257 45.312 -0.055 RESID 5 (G): H 7.759 7.759 8.001 -0.242 RESID 6 (R): N 119.446 119.446 120.381 -0.935 RESID 6 (R): HA 4.389 4.389 4.839 -0.450 RESID 6 (R): C 176.780 176.780 176.860 -0.080 RESID 6 (R): CA 55.538 55.538 54.259 1.279 RESID 6 (R): CB 31.543 31.543 32.114 -0.571 RESID 6 (R): H 7.865 7.865 8.011 -0.146 RESID 7 (G): N 109.318 109.318 109.237 0.081 RESID 7 (G): C 174.275 174.275 174.851 -0.576 RESID 7 (G): CA 46.020 46.020 46.709 -0.689 RESID 7 (G): H 8.529 8.529 8.494 0.035 RESID 8 (D): N 121.036 121.036 118.483 2.553 RESID 8 (D): HA 4.555 4.555 4.717 -0.162 RESID 8 (D): C 175.562 175.562 175.684 -0.122 RESID 8 (D): CA 53.748 53.748 54.136 -0.388 RESID 8 (D): CB 40.059 40.059 41.277 -1.218 RESID 8 (D): H 8.414 8.414 8.634 -0.220 RESID 9 (W): N 121.704 121.704 122.248 -0.544 RESID 9 (W): HA 4.493 4.493 4.636 -0.143 RESID 9 (W): C 175.498 175.498 175.215 0.283 RESID 9 (W): CA 57.094 57.094 55.827 1.268 RESID 9 (W): CB 29.809 29.809 28.210 1.599 RESID 9 (W): H 7.814 7.814 8.111 -0.297 RESID 10 (A): N 128.588 128.588 128.330 0.258 RESID 10 (A): HA 4.413 4.413 4.432 -0.019 RESID 10 (A): CA 50.270 50.270 50.613 -0.343 RESID 10 (A): CB 18.115 18.115 18.606 -0.491 RESID 10 (A): H 8.163 8.163 7.766 0.397 RESID 11 (P): HA 4.331 4.331 4.833 -0.502 RESID 11 (P): C 176.753 176.753 176.840 -0.087 RESID 11 (P): CA 62.996 62.996 62.197 0.799 RESID 11 (P): CB 32.445 32.445 32.313 0.132 RESID 12 (T): N 119.798 119.798 117.162 2.636 RESID 12 (T): HA 4.512 4.512 4.646 -0.134 RESID 12 (T): C 173.572 173.572 174.408 -0.836 RESID 12 (T): CA 62.099 62.099 62.183 -0.084 RESID 12 (T): CB 71.060 71.060 70.020 1.040 RESID 12 (T): H 9.006 9.006 8.487 0.519 RESID 13 (S): N 123.494 123.494 121.801 1.693 RESID 13 (S): HA 4.539 4.539 4.387 0.152 RESID 13 (S): C 172.953 172.953 174.380 -1.427 RESID 13 (S): CA 58.421 58.421 59.204 -0.783 RESID 13 (S): CB 63.844 63.844 63.411 0.433 RESID 13 (S): H 8.805 8.805 8.823 -0.018 RESID 14 (C): N 116.548 116.548 122.181 -5.633 RESID 14 (C): HA 4.940 4.940 5.145 -0.205 RESID 14 (C): C 172.746 172.746 173.751 -1.005 RESID 14 (C): CA 53.806 53.806 56.303 -2.497 RESID 14 (C): CB 47.605 47.605 31.192 16.413 RESID 14 (C): H 8.265 8.265 8.462 -0.197 RESID 15 (S): N 113.958 113.958 113.942 0.016 RESID 15 (S): HA 4.531 4.531 4.591 -0.060 RESID 15 (S): C 173.205 173.205 173.882 -0.677 RESID 15 (S): CA 58.826 58.826 58.636 0.190 RESID 15 (S): CB 65.097 65.097 64.814 0.283 RESID 15 (S): H 9.497 9.497 9.235 0.262 RESID 16 (Q): N 118.516 118.516 119.428 -0.912 RESID 16 (Q): HA 4.744 4.744 4.766 -0.022 RESID 16 (Q): C 176.335 176.335 174.714 1.621 RESID 16 (Q): CA 53.941 53.941 54.386 -0.445 RESID 16 (Q): CB 31.323 31.323 30.786 0.537 RESID 16 (Q): H 8.049 8.049 8.152 -0.103 RESID 17 (D): N 124.190 124.190 121.638 2.552 RESID 17 (D): HA 4.109 4.109 4.511 -0.402 RESID 17 (D): C 178.349 178.349 178.292 0.057 RESID 17 (D): CA 58.947 58.947 57.150 1.797 RESID 17 (D): CB 39.523 39.523 40.319 -0.796 RESID 17 (D): H 9.208 9.208 8.881 0.327 RESID 18 (S): N 112.259 112.259 112.792 -0.533 RESID 18 (S): HA 4.228 4.228 4.267 -0.039 RESID 18 (S): C 175.037 175.037 175.183 -0.146 RESID 18 (S): CA 60.093 60.093 59.880 0.213 RESID 18 (S): CB 62.134 62.134 63.045 -0.911 RESID 18 (S): H 8.371 8.371 8.147 0.224 RESID 19 (D): N 120.750 120.750 120.727 0.023 RESID 19 (D): HA 4.591 4.591 4.626 -0.035 RESID 19 (D): C 175.958 175.958 176.435 -0.477 RESID 19 (D): CA 55.885 55.885 55.276 0.609 RESID 19 (D): CB 42.022 42.022 41.219 0.803 RESID 19 (D): H 7.697 7.697 7.723 -0.026 RESID 20 (C): N 118.125 118.125 116.561 1.564 RESID 20 (C): HA 4.977 4.977 4.673 0.304 RESID 20 (C): C 174.152 174.152 174.747 -0.595 RESID 20 (C): CA 51.981 51.981 58.200 -6.219 RESID 20 (C): CB 39.974 39.974 29.647 10.327 RESID 20 (C): H 7.947 7.947 7.666 0.281 RESID 21 (L): N 121.658 121.658 121.236 0.422 RESID 21 (L): HA 4.167 4.167 4.363 -0.196 RESID 21 (L): C 176.589 176.589 177.526 -0.937 RESID 21 (L): CA 54.886 54.886 54.485 0.401 RESID 21 (L): CB 42.923 42.923 42.763 0.161 RESID 21 (L): H 8.522 8.522 8.384 0.138 RESID 22 (A): N 121.907 121.907 122.831 -0.924 RESID 22 (A): HA 4.072 4.072 4.200 -0.128 RESID 22 (A): C 178.382 178.382 178.533 -0.151 RESID 22 (A): CA 53.965 53.965 53.457 0.508 RESID 22 (A): CB 17.944 17.944 18.380 -0.436 RESID 22 (A): H 8.104 8.104 8.434 -0.330 RESID 23 (G): N 110.790 110.790 112.171 -1.381 RESID 23 (G): C 174.553 174.553 174.678 -0.125 RESID 23 (G): CA 44.621 44.621 44.696 -0.075 RESID 23 (G): H 8.644 8.644 8.800 -0.156 RESID 24 (C): N 119.431 119.431 119.286 0.145 RESID 24 (C): HA 4.850 4.850 5.070 -0.220 RESID 24 (C): C 172.768 172.768 173.999 -1.231 RESID 24 (C): CA 54.902 54.902 57.936 -3.034 RESID 24 (C): CB 46.168 46.168 29.915 16.253 RESID 24 (C): H 8.491 8.491 7.703 0.788 RESID 25 (V): N 115.469 115.469 116.585 -1.116 RESID 25 (V): HA 4.367 4.367 4.666 -0.299 RESID 25 (V): C 175.161 175.161 173.771 1.390 RESID 25 (V): CA 59.327 59.327 58.871 0.456 RESID 25 (V): CB 35.035 35.035 34.401 0.634 RESID 25 (V): H 9.324 9.324 9.128 0.196 RESID 26 (C): N 123.350 123.350 121.254 2.096 RESID 26 (C): HA 4.810 4.810 4.693 0.117 RESID 26 (C): C 174.891 174.891 175.798 -0.907 RESID 26 (C): CA 55.199 55.199 58.848 -3.649 RESID 26 (C): CB 38.260 38.260 25.858 12.402 RESID 26 (C): H 9.346 9.346 8.940 0.406 RESID 27 (G): N 117.742 117.742 116.615 1.127 RESID 27 (G): CA 45.458 45.458 44.022 1.436 RESID 27 (G): H 8.259 8.259 8.966 -0.707 RESID 28 (P): HA 4.370 4.370 4.448 -0.078 RESID 28 (P): C 176.720 176.720 176.812 -0.092 RESID 28 (P): CA 64.486 64.486 64.376 0.110 RESID 28 (P): CB 31.553 31.553 31.676 -0.123 RESID 29 (N): N 114.300 114.300 116.516 -2.216 RESID 29 (N): HA 4.649 4.649 4.669 -0.020 RESID 29 (N): C 175.490 175.490 176.381 -0.891 RESID 29 (N): CA 52.335 52.335 53.024 -0.689 RESID 29 (N): CB 37.566 37.566 37.652 -0.086 RESID 29 (N): H 8.061 8.061 8.264 -0.203 RESID 30 (G): N 107.086 107.086 106.886 0.200 RESID 30 (G): C 173.758 173.758 172.808 0.950 RESID 30 (G): CA 46.312 46.312 44.939 1.373 RESID 30 (G): H 8.294 8.294 7.878 0.416 RESID 31 (F): N 115.129 115.129 118.547 -3.418 RESID 31 (F): HA 5.350 5.350 5.346 0.004 RESID 31 (F): C 176.773 176.773 175.339 1.434 RESID 31 (F): CA 56.410 56.410 56.043 0.367 RESID 31 (F): CB 42.474 42.474 42.579 -0.105 RESID 31 (F): H 7.167 7.167 8.347 -1.180 RESID 32 (C): N 123.123 123.123 120.630 2.493 RESID 32 (C): HA 5.099 5.099 5.098 0.001 RESID 32 (C): C 175.875 175.875 175.824 0.051 RESID 32 (C): CA 55.430 55.430 59.414 -3.984 RESID 32 (C): CB 42.087 42.087 26.393 15.694 RESID 32 (C): H 8.708 8.708 8.970 -0.262 N HA C CA CB H RESID 3 (P): ----- 0.068 0.710 0.749 1.585 ----- RESID 4 (Q): -0.575 -0.777 1.405 1.006 -0.785 -0.671 RESID 5 (G): 2.259 ----- 0.070 -0.055 ----- -0.242 RESID 6 (R): -0.935 -0.450 -0.080 1.279 -0.571 -0.146 RESID 7 (G): 0.081 ----- -0.576 -0.689 ----- 0.035 RESID 8 (D): 2.553 -0.162 -0.122 -0.388 -1.218 -0.220 RESID 9 (W): -0.544 -0.143 0.283 1.268 1.599 -0.297 RESID 10 (A): 0.258 -0.019 ----- -0.343 -0.491 0.397 RESID 11 (P): ----- -0.502 -0.087 0.799 0.132 ----- RESID 12 (T): 2.636 -0.134 -0.836 -0.084 1.040 0.519 RESID 13 (S): 1.693 0.152 -1.427 -0.783 0.433 -0.018 RESID 14 (C): -5.633 -0.205 -1.005 -2.497 16.413 -0.197 RESID 15 (S): 0.016 -0.060 -0.677 0.190 0.283 0.262 RESID 16 (Q): -0.912 -0.022 1.621 -0.445 0.537 -0.103 RESID 17 (D): 2.552 -0.402 0.057 1.797 -0.796 0.327 RESID 18 (S): -0.533 -0.039 -0.146 0.213 -0.911 0.224 RESID 19 (D): 0.023 -0.035 -0.477 0.609 0.803 -0.026 RESID 20 (C): 1.564 0.304 -0.595 -6.219 10.327 0.281 RESID 21 (L): 0.422 -0.196 -0.937 0.401 0.161 0.138 RESID 22 (A): -0.924 -0.128 -0.151 0.508 -0.436 -0.330 RESID 23 (G): -1.381 ----- -0.125 -0.075 ----- -0.156 RESID 24 (C): 0.145 -0.220 -1.231 -3.034 16.253 0.788 RESID 25 (V): -1.116 -0.299 1.390 0.456 0.634 0.196 RESID 26 (C): 2.096 0.117 -0.907 -3.649 12.402 0.406 RESID 27 (G): 1.127 ----- ----- 1.436 ----- -0.707 RESID 28 (P): ----- -0.078 -0.092 0.110 -0.123 ----- RESID 29 (N): -2.216 -0.020 -0.891 -0.689 -0.086 -0.203 RESID 30 (G): 0.200 ----- 0.950 1.373 ----- 0.416 RESID 31 (F): -3.418 0.004 1.434 0.367 -0.105 -1.180 RESID 32 (C): 2.493 0.001 0.051 -3.984 15.694 -0.262 DATA CS_STAT_INFO N RMS: 1.867 ppm Count: 28 Average Difference: -0.061 +/- 1.900 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 36 Average Difference: 0.082 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.830 ppm Count: 28 Average Difference: 0.085 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.822 ppm Count: 31 Average Difference: 0.397 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 6.992 ppm Count: 26 Average Difference: -3.368 +/- 6.249 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 28 Average Difference: 0.009 +/- 0.424 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 117.972 2.539 RESID 2 (C): HA 4.873 4.873 4.855 0.018 RESID 2 (C): CA 53.145 53.145 55.112 -1.967 RESID 2 (C): CB 41.921 41.921 26.948 14.973 RESID 2 (C): H 8.866 8.866 8.630 0.236 RESID 3 (P): HA 4.298 4.298 4.180 0.118 RESID 3 (P): C 176.294 176.294 175.510 0.784 RESID 3 (P): CA 63.774 63.774 63.016 0.758 RESID 3 (P): CB 31.891 31.891 30.019 1.872 RESID 4 (Q): N 118.141 118.141 118.259 -0.118 RESID 4 (Q): HA 3.894 3.894 4.660 -0.766 RESID 4 (Q): C 176.143 176.143 174.793 1.350 RESID 4 (Q): CA 56.173 56.173 55.087 1.086 RESID 4 (Q): CB 29.568 29.568 30.091 -0.523 RESID 4 (Q): H 7.648 7.648 8.249 -0.601 RESID 5 (G): N 108.656 108.656 106.660 1.996 RESID 5 (G): C 173.733 173.733 173.516 0.217 RESID 5 (G): CA 45.257 45.257 45.409 -0.152 RESID 5 (G): H 7.759 7.759 7.934 -0.175 RESID 6 (R): N 119.446 119.446 120.272 -0.826 RESID 6 (R): HA 4.389 4.389 4.891 -0.502 RESID 6 (R): C 176.780 176.780 177.802 -1.022 RESID 6 (R): CA 55.538 55.538 53.647 1.891 RESID 6 (R): CB 31.543 31.543 32.035 -0.492 RESID 6 (R): H 7.865 7.865 8.347 -0.482 RESID 7 (G): N 109.318 109.318 109.848 -0.530 RESID 7 (G): C 174.275 174.275 174.824 -0.549 RESID 7 (G): CA 46.020 46.020 47.419 -1.399 RESID 7 (G): H 8.529 8.529 8.621 -0.092 RESID 8 (D): N 121.036 121.036 119.886 1.150 RESID 8 (D): HA 4.555 4.555 4.747 -0.192 RESID 8 (D): C 175.562 175.562 174.659 0.903 RESID 8 (D): CA 53.748 53.748 53.367 0.381 RESID 8 (D): CB 40.059 40.059 40.806 -0.747 RESID 8 (D): H 8.414 8.414 8.619 -0.205 RESID 9 (W): N 121.704 121.704 122.714 -1.010 RESID 9 (W): HA 4.493 4.493 4.823 -0.330 RESID 9 (W): C 175.498 175.498 174.780 0.718 RESID 9 (W): CA 57.094 57.094 55.884 1.210 RESID 9 (W): CB 29.809 29.809 29.572 0.237 RESID 9 (W): H 7.814 7.814 7.966 -0.152 RESID 10 (A): N 128.588 128.588 127.777 0.811 RESID 10 (A): HA 4.413 4.413 4.444 -0.031 RESID 10 (A): CA 50.270 50.270 50.538 -0.267 RESID 10 (A): CB 18.115 18.115 18.630 -0.515 RESID 10 (A): H 8.163 8.163 8.250 -0.087 RESID 11 (P): HA 4.331 4.331 5.011 -0.680 RESID 11 (P): C 176.753 176.753 176.715 0.038 RESID 11 (P): CA 62.996 62.996 62.069 0.927 RESID 11 (P): CB 32.445 32.445 32.493 -0.048 RESID 12 (T): N 119.798 119.798 117.427 2.371 RESID 12 (T): HA 4.512 4.512 4.697 -0.185 RESID 12 (T): C 173.572 173.572 174.515 -0.943 RESID 12 (T): CA 62.099 62.099 62.101 -0.002 RESID 12 (T): CB 71.060 71.060 70.115 0.944 RESID 12 (T): H 9.006 9.006 8.664 0.342 RESID 13 (S): N 123.494 123.494 122.167 1.327 RESID 13 (S): HA 4.539 4.539 4.424 0.115 RESID 13 (S): C 172.953 172.953 174.541 -1.588 RESID 13 (S): CA 58.421 58.421 59.874 -1.453 RESID 13 (S): CB 63.844 63.844 63.527 0.317 RESID 13 (S): H 8.805 8.805 8.827 -0.022 RESID 14 (C): N 116.548 116.548 122.277 -5.729 RESID 14 (C): HA 4.940 4.940 4.847 0.093 RESID 14 (C): C 172.746 172.746 173.238 -0.492 RESID 14 (C): CA 53.806 53.806 56.185 -2.379 RESID 14 (C): CB 47.605 47.605 31.138 16.467 RESID 14 (C): H 8.265 8.265 8.521 -0.256 RESID 15 (S): N 113.958 113.958 113.880 0.078 RESID 15 (S): HA 4.531 4.531 4.614 -0.083 RESID 15 (S): C 173.205 173.205 173.784 -0.579 RESID 15 (S): CA 58.826 58.826 58.841 -0.015 RESID 15 (S): CB 65.097 65.097 65.318 -0.221 RESID 15 (S): H 9.497 9.497 9.241 0.256 RESID 16 (Q): N 118.516 118.516 118.892 -0.376 RESID 16 (Q): HA 4.744 4.744 4.696 0.048 RESID 16 (Q): C 176.335 176.335 174.592 1.743 RESID 16 (Q): CA 53.941 53.941 54.544 -0.602 RESID 16 (Q): CB 31.323 31.323 31.148 0.175 RESID 16 (Q): H 8.049 8.049 8.036 0.013 RESID 17 (D): N 124.190 124.190 121.720 2.470 RESID 17 (D): HA 4.109 4.109 4.450 -0.341 RESID 17 (D): C 178.349 178.349 177.943 0.406 RESID 17 (D): CA 58.947 58.947 56.994 1.953 RESID 17 (D): CB 39.523 39.523 40.426 -0.903 RESID 17 (D): H 9.208 9.208 8.861 0.347 RESID 18 (S): N 112.259 112.259 111.664 0.595 RESID 18 (S): HA 4.228 4.228 4.281 -0.053 RESID 18 (S): C 175.037 175.037 175.051 -0.014 RESID 18 (S): CA 60.093 60.093 59.784 0.309 RESID 18 (S): CB 62.134 62.134 63.115 -0.981 RESID 18 (S): H 8.371 8.371 8.045 0.326 RESID 19 (D): N 120.750 120.750 121.474 -0.724 RESID 19 (D): HA 4.591 4.591 4.669 -0.078 RESID 19 (D): C 175.958 175.958 176.564 -0.606 RESID 19 (D): CA 55.885 55.885 55.154 0.730 RESID 19 (D): CB 42.022 42.022 41.170 0.852 RESID 19 (D): H 7.697 7.697 7.894 -0.197 RESID 20 (C): N 118.125 118.125 116.599 1.526 RESID 20 (C): HA 4.977 4.977 4.686 0.291 RESID 20 (C): C 174.152 174.152 174.816 -0.664 RESID 20 (C): CA 51.981 51.981 58.274 -6.293 RESID 20 (C): CB 39.974 39.974 29.663 10.311 RESID 20 (C): H 7.947 7.947 7.620 0.327 RESID 21 (L): N 121.658 121.658 121.229 0.429 RESID 21 (L): HA 4.167 4.167 4.356 -0.189 RESID 21 (L): C 176.589 176.589 177.588 -0.999 RESID 21 (L): CA 54.886 54.886 54.549 0.337 RESID 21 (L): CB 42.923 42.923 42.629 0.294 RESID 21 (L): H 8.522 8.522 8.464 0.058 RESID 22 (A): N 121.907 121.907 123.033 -1.126 RESID 22 (A): HA 4.072 4.072 4.141 -0.069 RESID 22 (A): C 178.382 178.382 178.548 -0.166 RESID 22 (A): CA 53.965 53.965 53.627 0.338 RESID 22 (A): CB 17.944 17.944 18.220 -0.276 RESID 22 (A): H 8.104 8.104 8.441 -0.337 RESID 23 (G): N 110.790 110.790 111.609 -0.819 RESID 23 (G): C 174.553 174.553 174.625 -0.072 RESID 23 (G): CA 44.621 44.621 44.858 -0.237 RESID 23 (G): H 8.644 8.644 8.636 0.008 RESID 24 (C): N 119.431 119.431 119.905 -0.474 RESID 24 (C): HA 4.850 4.850 4.727 0.123 RESID 24 (C): C 172.768 172.768 174.106 -1.338 RESID 24 (C): CA 54.902 54.902 58.784 -3.882 RESID 24 (C): CB 46.168 46.168 29.489 16.679 RESID 24 (C): H 8.491 8.491 7.620 0.871 RESID 25 (V): N 115.469 115.469 117.077 -1.608 RESID 25 (V): HA 4.367 4.367 4.621 -0.254 RESID 25 (V): C 175.161 175.161 173.927 1.234 RESID 25 (V): CA 59.327 59.327 59.258 0.069 RESID 25 (V): CB 35.035 35.035 34.392 0.643 RESID 25 (V): H 9.324 9.324 9.048 0.276 RESID 26 (C): N 123.350 123.350 121.515 1.835 RESID 26 (C): HA 4.810 4.810 4.773 0.037 RESID 26 (C): C 174.891 174.891 176.062 -1.171 RESID 26 (C): CA 55.199 55.199 58.818 -3.619 RESID 26 (C): CB 38.260 38.260 25.461 12.799 RESID 26 (C): H 9.346 9.346 8.831 0.515 RESID 27 (G): N 117.742 117.742 116.747 0.995 RESID 27 (G): CA 45.458 45.458 44.161 1.297 RESID 27 (G): H 8.259 8.259 8.877 -0.618 RESID 28 (P): HA 4.370 4.370 4.434 -0.065 RESID 28 (P): C 176.720 176.720 176.750 -0.030 RESID 28 (P): CA 64.486 64.486 64.430 0.056 RESID 28 (P): CB 31.553 31.553 31.654 -0.101 RESID 29 (N): N 114.300 114.300 116.251 -1.951 RESID 29 (N): HA 4.649 4.649 4.706 -0.057 RESID 29 (N): C 175.490 175.490 176.391 -0.901 RESID 29 (N): CA 52.335 52.335 52.812 -0.477 RESID 29 (N): CB 37.566 37.566 37.648 -0.082 RESID 29 (N): H 8.061 8.061 8.207 -0.146 RESID 30 (G): N 107.086 107.086 107.369 -0.283 RESID 30 (G): C 173.758 173.758 172.906 0.852 RESID 30 (G): CA 46.312 46.312 45.269 1.043 RESID 30 (G): H 8.294 8.294 7.967 0.327 RESID 31 (F): N 115.129 115.129 118.250 -3.121 RESID 31 (F): HA 5.350 5.350 5.395 -0.045 RESID 31 (F): C 176.773 176.773 175.455 1.318 RESID 31 (F): CA 56.410 56.410 56.002 0.408 RESID 31 (F): CB 42.474 42.474 42.586 -0.112 RESID 31 (F): H 7.167 7.167 8.214 -1.047 RESID 32 (C): N 123.123 123.123 120.851 2.272 RESID 32 (C): HA 5.099 5.099 5.137 -0.038 RESID 32 (C): C 175.875 175.875 175.853 0.022 RESID 32 (C): CA 55.430 55.430 59.390 -3.960 RESID 32 (C): CB 42.087 42.087 26.532 15.555 RESID 32 (C): H 8.708 8.708 8.883 -0.175 N HA C CA CB H RESID 3 (P): ----- 0.118 0.784 0.758 1.872 ----- RESID 4 (Q): -0.118 -0.766 1.350 1.086 -0.523 -0.601 RESID 5 (G): 1.996 ----- 0.217 -0.152 ----- -0.175 RESID 6 (R): -0.826 -0.502 -1.022 1.891 -0.492 -0.482 RESID 7 (G): -0.530 ----- -0.549 -1.399 ----- -0.092 RESID 8 (D): 1.150 -0.192 0.903 0.381 -0.747 -0.205 RESID 9 (W): -1.010 -0.330 0.718 1.210 0.237 -0.152 RESID 10 (A): 0.811 -0.031 ----- -0.267 -0.515 -0.087 RESID 11 (P): ----- -0.680 0.038 0.927 -0.048 ----- RESID 12 (T): 2.371 -0.185 -0.943 -0.002 0.944 0.342 RESID 13 (S): 1.327 0.115 -1.588 -1.453 0.317 -0.022 RESID 14 (C): -5.729 0.093 -0.492 -2.379 16.467 -0.256 RESID 15 (S): 0.078 -0.083 -0.579 -0.015 -0.221 0.256 RESID 16 (Q): -0.376 0.048 1.743 -0.602 0.175 0.013 RESID 17 (D): 2.470 -0.341 0.406 1.953 -0.903 0.347 RESID 18 (S): 0.595 -0.053 -0.014 0.309 -0.981 0.326 RESID 19 (D): -0.724 -0.078 -0.606 0.730 0.852 -0.197 RESID 20 (C): 1.526 0.291 -0.664 -6.293 10.311 0.327 RESID 21 (L): 0.429 -0.189 -0.999 0.337 0.294 0.058 RESID 22 (A): -1.126 -0.069 -0.166 0.338 -0.276 -0.337 RESID 23 (G): -0.819 ----- -0.072 -0.237 ----- 0.008 RESID 24 (C): -0.474 0.123 -1.338 -3.882 16.679 0.871 RESID 25 (V): -1.608 -0.254 1.234 0.069 0.643 0.276 RESID 26 (C): 1.835 0.037 -1.171 -3.619 12.799 0.515 RESID 27 (G): 0.995 ----- ----- 1.297 ----- -0.618 RESID 28 (P): ----- -0.065 -0.030 0.056 -0.101 ----- RESID 29 (N): -1.951 -0.057 -0.901 -0.477 -0.082 -0.146 RESID 30 (G): -0.283 ----- 0.852 1.043 ----- 0.327 RESID 31 (F): -3.121 -0.045 1.318 0.408 -0.112 -1.047 RESID 32 (C): 2.272 -0.038 0.022 -3.960 15.555 -0.175 DATA CS_STAT_INFO N RMS: 1.814 ppm Count: 28 Average Difference: -0.061 +/- 1.846 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 36 Average Difference: 0.070 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 28 Average Difference: 0.055 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.911 ppm Count: 31 Average Difference: 0.449 +/- 1.888 ppm DATA CS_STAT_INFO CB RMS: 7.057 ppm Count: 26 Average Difference: -3.351 +/- 6.334 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 28 Average Difference: 0.025 +/- 0.395 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 119.466 1.045 RESID 2 (C): HA 4.873 4.873 4.976 -0.103 RESID 2 (C): CA 53.145 53.145 55.995 -2.850 RESID 2 (C): CB 41.921 41.921 30.029 11.892 RESID 2 (C): H 8.866 8.866 8.361 0.505 RESID 3 (P): HA 4.298 4.298 4.201 0.097 RESID 3 (P): C 176.294 176.294 175.589 0.705 RESID 3 (P): CA 63.774 63.774 63.086 0.688 RESID 3 (P): CB 31.891 31.891 30.244 1.647 RESID 4 (Q): N 118.141 118.141 117.503 0.638 RESID 4 (Q): HA 3.894 3.894 4.652 -0.758 RESID 4 (Q): C 176.143 176.143 175.469 0.674 RESID 4 (Q): CA 56.173 56.173 55.196 0.977 RESID 4 (Q): CB 29.568 29.568 30.804 -1.236 RESID 4 (Q): H 7.648 7.648 8.296 -0.648 RESID 5 (G): N 108.656 108.656 106.732 1.924 RESID 5 (G): C 173.733 173.733 173.983 -0.250 RESID 5 (G): CA 45.257 45.257 45.618 -0.361 RESID 5 (G): H 7.759 7.759 7.574 0.185 RESID 6 (R): N 119.446 119.446 120.490 -1.044 RESID 6 (R): HA 4.389 4.389 4.798 -0.409 RESID 6 (R): C 176.780 176.780 177.018 -0.238 RESID 6 (R): CA 55.538 55.538 53.733 1.805 RESID 6 (R): CB 31.543 31.543 31.529 0.014 RESID 6 (R): H 7.865 7.865 7.736 0.129 RESID 7 (G): N 109.318 109.318 109.011 0.307 RESID 7 (G): C 174.275 174.275 174.935 -0.660 RESID 7 (G): CA 46.020 46.020 46.586 -0.565 RESID 7 (G): H 8.529 8.529 8.570 -0.041 RESID 8 (D): N 121.036 121.036 119.194 1.842 RESID 8 (D): HA 4.555 4.555 4.770 -0.215 RESID 8 (D): C 175.562 175.562 175.984 -0.422 RESID 8 (D): CA 53.748 53.748 54.148 -0.400 RESID 8 (D): CB 40.059 40.059 40.845 -0.786 RESID 8 (D): H 8.414 8.414 8.568 -0.154 RESID 9 (W): N 121.704 121.704 122.344 -0.640 RESID 9 (W): HA 4.493 4.493 4.748 -0.255 RESID 9 (W): C 175.498 175.498 174.914 0.584 RESID 9 (W): CA 57.094 57.094 55.941 1.153 RESID 9 (W): CB 29.809 29.809 28.773 1.036 RESID 9 (W): H 7.814 7.814 7.387 0.427 RESID 10 (A): N 128.588 128.588 128.555 0.033 RESID 10 (A): HA 4.413 4.413 4.417 -0.004 RESID 10 (A): CA 50.270 50.270 50.654 -0.384 RESID 10 (A): CB 18.115 18.115 18.615 -0.500 RESID 10 (A): H 8.163 8.163 8.003 0.160 RESID 11 (P): HA 4.331 4.331 4.826 -0.495 RESID 11 (P): C 176.753 176.753 176.794 -0.041 RESID 11 (P): CA 62.996 62.996 62.221 0.775 RESID 11 (P): CB 32.445 32.445 32.465 -0.020 RESID 12 (T): N 119.798 119.798 117.051 2.747 RESID 12 (T): HA 4.512 4.512 4.761 -0.249 RESID 12 (T): C 173.572 173.572 174.703 -1.131 RESID 12 (T): CA 62.099 62.099 61.988 0.111 RESID 12 (T): CB 71.060 71.060 70.196 0.864 RESID 12 (T): H 9.006 9.006 8.697 0.309 RESID 13 (S): N 123.494 123.494 121.967 1.527 RESID 13 (S): HA 4.539 4.539 4.455 0.084 RESID 13 (S): C 172.953 172.953 174.484 -1.531 RESID 13 (S): CA 58.421 58.421 58.342 0.079 RESID 13 (S): CB 63.844 63.844 63.043 0.801 RESID 13 (S): H 8.805 8.805 8.766 0.039 RESID 14 (C): N 116.548 116.548 120.283 -3.735 RESID 14 (C): HA 4.940 4.940 4.797 0.143 RESID 14 (C): C 172.746 172.746 173.442 -0.696 RESID 14 (C): CA 53.806 53.806 56.752 -2.946 RESID 14 (C): CB 47.605 47.605 31.636 15.969 RESID 14 (C): H 8.265 8.265 8.472 -0.207 RESID 15 (S): N 113.958 113.958 113.728 0.230 RESID 15 (S): HA 4.531 4.531 4.660 -0.129 RESID 15 (S): C 173.205 173.205 173.688 -0.483 RESID 15 (S): CA 58.826 58.826 58.465 0.361 RESID 15 (S): CB 65.097 65.097 65.139 -0.042 RESID 15 (S): H 9.497 9.497 9.124 0.373 RESID 16 (Q): N 118.516 118.516 118.799 -0.283 RESID 16 (Q): HA 4.744 4.744 4.576 0.168 RESID 16 (Q): C 176.335 176.335 174.695 1.640 RESID 16 (Q): CA 53.941 53.941 54.501 -0.560 RESID 16 (Q): CB 31.323 31.323 31.573 -0.250 RESID 16 (Q): H 8.049 8.049 7.776 0.273 RESID 17 (D): N 124.190 124.190 122.258 1.932 RESID 17 (D): HA 4.109 4.109 4.426 -0.317 RESID 17 (D): C 178.349 178.349 177.941 0.408 RESID 17 (D): CA 58.947 58.947 57.023 1.924 RESID 17 (D): CB 39.523 39.523 40.175 -0.652 RESID 17 (D): H 9.208 9.208 8.749 0.459 RESID 18 (S): N 112.259 112.259 112.183 0.076 RESID 18 (S): HA 4.228 4.228 4.293 -0.065 RESID 18 (S): C 175.037 175.037 174.997 0.040 RESID 18 (S): CA 60.093 60.093 59.711 0.382 RESID 18 (S): CB 62.134 62.134 62.933 -0.799 RESID 18 (S): H 8.371 8.371 8.175 0.196 RESID 19 (D): N 120.750 120.750 120.551 0.199 RESID 19 (D): HA 4.591 4.591 4.680 -0.089 RESID 19 (D): C 175.958 175.958 176.250 -0.292 RESID 19 (D): CA 55.885 55.885 54.743 1.142 RESID 19 (D): CB 42.022 42.022 41.054 0.968 RESID 19 (D): H 7.697 7.697 7.731 -0.034 RESID 20 (C): N 118.125 118.125 116.604 1.521 RESID 20 (C): HA 4.977 4.977 4.710 0.267 RESID 20 (C): C 174.152 174.152 174.889 -0.737 RESID 20 (C): CA 51.981 51.981 58.143 -6.162 RESID 20 (C): CB 39.974 39.974 29.965 10.009 RESID 20 (C): H 7.947 7.947 7.635 0.312 RESID 21 (L): N 121.658 121.658 121.580 0.078 RESID 21 (L): HA 4.167 4.167 4.337 -0.170 RESID 21 (L): C 176.589 176.589 177.509 -0.920 RESID 21 (L): CA 54.886 54.886 54.579 0.307 RESID 21 (L): CB 42.923 42.923 42.588 0.335 RESID 21 (L): H 8.522 8.522 8.418 0.104 RESID 22 (A): N 121.907 121.907 123.006 -1.099 RESID 22 (A): HA 4.072 4.072 4.161 -0.089 RESID 22 (A): C 178.382 178.382 178.499 -0.117 RESID 22 (A): CA 53.965 53.965 53.489 0.476 RESID 22 (A): CB 17.944 17.944 18.247 -0.303 RESID 22 (A): H 8.104 8.104 8.433 -0.329 RESID 23 (G): N 110.790 110.790 112.428 -1.638 RESID 23 (G): C 174.553 174.553 174.850 -0.297 RESID 23 (G): CA 44.621 44.621 44.725 -0.104 RESID 23 (G): H 8.644 8.644 8.791 -0.147 RESID 24 (C): N 119.431 119.431 119.611 -0.180 RESID 24 (C): HA 4.850 4.850 5.012 -0.162 RESID 24 (C): C 172.768 172.768 174.547 -1.779 RESID 24 (C): CA 54.902 54.902 58.423 -3.521 RESID 24 (C): CB 46.168 46.168 28.940 17.228 RESID 24 (C): H 8.491 8.491 7.754 0.737 RESID 25 (V): N 115.469 115.469 116.604 -1.135 RESID 25 (V): HA 4.367 4.367 4.582 -0.215 RESID 25 (V): C 175.161 175.161 173.783 1.378 RESID 25 (V): CA 59.327 59.327 58.789 0.538 RESID 25 (V): CB 35.035 35.035 34.199 0.836 RESID 25 (V): H 9.324 9.324 9.013 0.311 RESID 26 (C): N 123.350 123.350 120.308 3.042 RESID 26 (C): HA 4.810 4.810 4.905 -0.095 RESID 26 (C): C 174.891 174.891 175.807 -0.916 RESID 26 (C): CA 55.199 55.199 58.527 -3.328 RESID 26 (C): CB 38.260 38.260 26.270 11.991 RESID 26 (C): H 9.346 9.346 8.852 0.494 RESID 27 (G): N 117.742 117.742 116.225 1.517 RESID 27 (G): CA 45.458 45.458 44.043 1.415 RESID 27 (G): H 8.259 8.259 9.089 -0.830 RESID 28 (P): HA 4.370 4.370 4.469 -0.099 RESID 28 (P): C 176.720 176.720 176.689 0.031 RESID 28 (P): CA 64.486 64.486 64.353 0.133 RESID 28 (P): CB 31.553 31.553 31.635 -0.082 RESID 29 (N): N 114.300 114.300 116.369 -2.069 RESID 29 (N): HA 4.649 4.649 4.699 -0.050 RESID 29 (N): C 175.490 175.490 176.402 -0.912 RESID 29 (N): CA 52.335 52.335 52.873 -0.538 RESID 29 (N): CB 37.566 37.566 37.658 -0.092 RESID 29 (N): H 8.061 8.061 8.193 -0.132 RESID 30 (G): N 107.086 107.086 107.157 -0.071 RESID 30 (G): C 173.758 173.758 172.911 0.847 RESID 30 (G): CA 46.312 46.312 45.150 1.162 RESID 30 (G): H 8.294 8.294 7.951 0.343 RESID 31 (F): N 115.129 115.129 118.408 -3.279 RESID 31 (F): HA 5.350 5.350 5.387 -0.037 RESID 31 (F): C 176.773 176.773 175.385 1.388 RESID 31 (F): CA 56.410 56.410 56.067 0.343 RESID 31 (F): CB 42.474 42.474 42.601 -0.127 RESID 31 (F): H 7.167 7.167 8.264 -1.097 RESID 32 (C): N 123.123 123.123 120.735 2.388 RESID 32 (C): HA 5.099 5.099 5.247 -0.148 RESID 32 (C): C 175.875 175.875 176.060 -0.185 RESID 32 (C): CA 55.430 55.430 59.347 -3.917 RESID 32 (C): CB 42.087 42.087 26.673 15.414 RESID 32 (C): H 8.708 8.708 8.813 -0.105 N HA C CA CB H RESID 3 (P): ----- 0.097 0.705 0.688 1.647 ----- RESID 4 (Q): 0.638 -0.758 0.674 0.977 -1.236 -0.648 RESID 5 (G): 1.924 ----- -0.250 -0.361 ----- 0.185 RESID 6 (R): -1.044 -0.409 -0.238 1.805 0.014 0.129 RESID 7 (G): 0.307 ----- -0.660 -0.565 ----- -0.041 RESID 8 (D): 1.842 -0.215 -0.422 -0.400 -0.786 -0.154 RESID 9 (W): -0.640 -0.255 0.584 1.153 1.036 0.427 RESID 10 (A): 0.033 -0.004 ----- -0.384 -0.500 0.160 RESID 11 (P): ----- -0.495 -0.041 0.775 -0.020 ----- RESID 12 (T): 2.747 -0.249 -1.131 0.111 0.864 0.309 RESID 13 (S): 1.527 0.084 -1.531 0.079 0.801 0.039 RESID 14 (C): -3.735 0.143 -0.696 -2.946 15.969 -0.207 RESID 15 (S): 0.230 -0.129 -0.483 0.361 -0.042 0.373 RESID 16 (Q): -0.283 0.168 1.640 -0.560 -0.250 0.273 RESID 17 (D): 1.932 -0.317 0.408 1.924 -0.652 0.459 RESID 18 (S): 0.076 -0.065 0.040 0.382 -0.799 0.196 RESID 19 (D): 0.199 -0.089 -0.292 1.142 0.968 -0.034 RESID 20 (C): 1.521 0.267 -0.737 -6.162 10.009 0.312 RESID 21 (L): 0.078 -0.170 -0.920 0.307 0.335 0.104 RESID 22 (A): -1.099 -0.089 -0.117 0.476 -0.303 -0.329 RESID 23 (G): -1.638 ----- -0.297 -0.104 ----- -0.147 RESID 24 (C): -0.180 -0.162 -1.779 -3.521 17.228 0.737 RESID 25 (V): -1.135 -0.215 1.378 0.538 0.836 0.311 RESID 26 (C): 3.042 -0.095 -0.916 -3.328 11.991 0.494 RESID 27 (G): 1.517 ----- ----- 1.415 ----- -0.830 RESID 28 (P): ----- -0.099 0.031 0.133 -0.082 ----- RESID 29 (N): -2.069 -0.050 -0.912 -0.538 -0.092 -0.132 RESID 30 (G): -0.071 ----- 0.847 1.162 ----- 0.343 RESID 31 (F): -3.279 -0.037 1.388 0.343 -0.127 -1.097 RESID 32 (C): 2.388 -0.148 -0.185 -3.917 15.414 -0.105 DATA CS_STAT_INFO N RMS: 1.666 ppm Count: 28 Average Difference: -0.210 +/- 1.683 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 36 Average Difference: 0.096 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 28 Average Difference: 0.140 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.892 ppm Count: 31 Average Difference: 0.383 +/- 1.884 ppm DATA CS_STAT_INFO CB RMS: 6.752 ppm Count: 26 Average Difference: -3.235 +/- 6.044 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 28 Average Difference: -0.058 +/- 0.414 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.511 120.511 117.452 3.059 RESID 2 (C): HA 4.873 4.873 4.998 -0.125 RESID 2 (C): CA 53.145 53.145 57.055 -3.910 RESID 2 (C): CB 41.921 41.921 28.811 13.110 RESID 2 (C): H 8.866 8.866 8.158 0.708 RESID 3 (P): HA 4.298 4.298 4.232 0.066 RESID 3 (P): C 176.294 176.294 175.825 0.469 RESID 3 (P): CA 63.774 63.774 63.416 0.358 RESID 3 (P): CB 31.891 31.891 30.389 1.502 RESID 4 (Q): N 118.141 118.141 117.380 0.761 RESID 4 (Q): HA 3.894 3.894 4.643 -0.749 RESID 4 (Q): C 176.143 176.143 175.309 0.834 RESID 4 (Q): CA 56.173 56.173 55.507 0.666 RESID 4 (Q): CB 29.568 29.568 30.909 -1.341 RESID 4 (Q): H 7.648 7.648 8.355 -0.707 RESID 5 (G): N 108.656 108.656 107.253 1.403 RESID 5 (G): C 173.733 173.733 174.119 -0.386 RESID 5 (G): CA 45.257 45.257 45.406 -0.149 RESID 5 (G): H 7.759 7.759 7.573 0.186 RESID 6 (R): N 119.446 119.446 120.561 -1.115 RESID 6 (R): HA 4.389 4.389 4.611 -0.222 RESID 6 (R): C 176.780 176.780 178.117 -1.337 RESID 6 (R): CA 55.538 55.538 54.296 1.242 RESID 6 (R): CB 31.543 31.543 30.983 0.560 RESID 6 (R): H 7.865 7.865 7.643 0.222 RESID 7 (G): N 109.318 109.318 110.389 -1.071 RESID 7 (G): C 174.275 174.275 174.751 -0.476 RESID 7 (G): CA 46.020 46.020 47.194 -1.174 RESID 7 (G): H 8.529 8.529 8.823 -0.294 RESID 8 (D): N 121.036 121.036 119.440 1.596 RESID 8 (D): HA 4.555 4.555 4.743 -0.188 RESID 8 (D): C 175.562 175.562 175.753 -0.191 RESID 8 (D): CA 53.748 53.748 54.127 -0.379 RESID 8 (D): CB 40.059 40.059 40.504 -0.445 RESID 8 (D): H 8.414 8.414 8.558 -0.144 RESID 9 (W): N 121.704 121.704 122.772 -1.068 RESID 9 (W): HA 4.493 4.493 4.773 -0.280 RESID 9 (W): C 175.498 175.498 174.713 0.785 RESID 9 (W): CA 57.094 57.094 55.846 1.248 RESID 9 (W): CB 29.809 29.809 29.326 0.483 RESID 9 (W): H 7.814 7.814 8.133 -0.319 RESID 10 (A): N 128.588 128.588 128.280 0.308 RESID 10 (A): HA 4.413 4.413 4.404 0.009 RESID 10 (A): CA 50.270 50.270 50.703 -0.433 RESID 10 (A): CB 18.115 18.115 18.439 -0.324 RESID 10 (A): H 8.163 8.163 8.053 0.110 RESID 11 (P): HA 4.331 4.331 5.015 -0.684 RESID 11 (P): C 176.753 176.753 176.722 0.031 RESID 11 (P): CA 62.996 62.996 62.024 0.972 RESID 11 (P): CB 32.445 32.445 32.512 -0.067 RESID 12 (T): N 119.798 119.798 116.821 2.977 RESID 12 (T): HA 4.512 4.512 4.816 -0.304 RESID 12 (T): C 173.572 173.572 174.648 -1.076 RESID 12 (T): CA 62.099 62.099 61.863 0.236 RESID 12 (T): CB 71.060 71.060 70.546 0.514 RESID 12 (T): H 9.006 9.006 8.517 0.489 RESID 13 (S): N 123.494 123.494 121.500 1.994 RESID 13 (S): HA 4.539 4.539 4.550 -0.011 RESID 13 (S): C 172.953 172.953 174.498 -1.545 RESID 13 (S): CA 58.421 58.421 58.282 0.139 RESID 13 (S): CB 63.844 63.844 63.227 0.617 RESID 13 (S): H 8.805 8.805 8.754 0.051 RESID 14 (C): N 116.548 116.548 119.843 -3.295 RESID 14 (C): HA 4.940 4.940 4.994 -0.054 RESID 14 (C): C 172.746 172.746 173.437 -0.691 RESID 14 (C): CA 53.806 53.806 57.065 -3.259 RESID 14 (C): CB 47.605 47.605 31.399 16.206 RESID 14 (C): H 8.265 8.265 8.142 0.123 RESID 15 (S): N 113.958 113.958 114.341 -0.383 RESID 15 (S): HA 4.531 4.531 4.613 -0.082 RESID 15 (S): C 173.205 173.205 173.712 -0.507 RESID 15 (S): CA 58.826 58.826 58.460 0.366 RESID 15 (S): CB 65.097 65.097 64.711 0.386 RESID 15 (S): H 9.497 9.497 8.933 0.564 RESID 16 (Q): N 118.516 118.516 119.097 -0.581 RESID 16 (Q): HA 4.744 4.744 4.700 0.044 RESID 16 (Q): C 176.335 176.335 174.588 1.747 RESID 16 (Q): CA 53.941 53.941 54.668 -0.727 RESID 16 (Q): CB 31.323 31.323 31.009 0.314 RESID 16 (Q): H 8.049 8.049 7.692 0.357 RESID 17 (D): N 124.190 124.190 122.126 2.064 RESID 17 (D): HA 4.109 4.109 4.419 -0.310 RESID 17 (D): C 178.349 178.349 178.315 0.034 RESID 17 (D): CA 58.947 58.947 57.036 1.911 RESID 17 (D): CB 39.523 39.523 40.451 -0.928 RESID 17 (D): H 9.208 9.208 8.874 0.334 RESID 18 (S): N 112.259 112.259 112.960 -0.701 RESID 18 (S): HA 4.228 4.228 4.235 -0.007 RESID 18 (S): C 175.037 175.037 175.080 -0.043 RESID 18 (S): CA 60.093 60.093 59.807 0.286 RESID 18 (S): CB 62.134 62.134 62.966 -0.832 RESID 18 (S): H 8.371 8.371 8.146 0.225 RESID 19 (D): N 120.750 120.750 120.321 0.429 RESID 19 (D): HA 4.591 4.591 4.663 -0.072 RESID 19 (D): C 175.958 175.958 176.266 -0.308 RESID 19 (D): CA 55.885 55.885 54.879 1.006 RESID 19 (D): CB 42.022 42.022 41.014 1.008 RESID 19 (D): H 7.697 7.697 7.713 -0.016 RESID 20 (C): N 118.125 118.125 116.426 1.699 RESID 20 (C): HA 4.977 4.977 4.705 0.273 RESID 20 (C): C 174.152 174.152 174.720 -0.568 RESID 20 (C): CA 51.981 51.981 58.280 -6.299 RESID 20 (C): CB 39.974 39.974 30.039 9.935 RESID 20 (C): H 7.947 7.947 7.662 0.285 RESID 21 (L): N 121.658 121.658 120.811 0.847 RESID 21 (L): HA 4.167 4.167 4.430 -0.263 RESID 21 (L): C 176.589 176.589 177.380 -0.791 RESID 21 (L): CA 54.886 54.886 54.322 0.564 RESID 21 (L): CB 42.923 42.923 42.962 -0.038 RESID 21 (L): H 8.522 8.522 8.547 -0.025 RESID 22 (A): N 121.907 121.907 122.880 -0.973 RESID 22 (A): HA 4.072 4.072 4.214 -0.142 RESID 22 (A): C 178.382 178.382 178.515 -0.133 RESID 22 (A): CA 53.965 53.965 53.295 0.670 RESID 22 (A): CB 17.944 17.944 18.473 -0.529 RESID 22 (A): H 8.104 8.104 8.421 -0.317 RESID 23 (G): N 110.790 110.790 111.680 -0.890 RESID 23 (G): C 174.553 174.553 174.316 0.237 RESID 23 (G): CA 44.621 44.621 44.846 -0.225 RESID 23 (G): H 8.644 8.644 8.805 -0.161 RESID 24 (C): N 119.431 119.431 118.180 1.251 RESID 24 (C): HA 4.850 4.850 4.865 -0.015 RESID 24 (C): C 172.768 172.768 173.507 -0.739 RESID 24 (C): CA 54.902 54.902 57.850 -2.948 RESID 24 (C): CB 46.168 46.168 30.246 15.922 RESID 24 (C): H 8.491 8.491 7.606 0.885 RESID 25 (V): N 115.469 115.469 116.764 -1.295 RESID 25 (V): HA 4.367 4.367 4.632 -0.265 RESID 25 (V): C 175.161 175.161 173.818 1.343 RESID 25 (V): CA 59.327 59.327 59.362 -0.035 RESID 25 (V): CB 35.035 35.035 34.449 0.586 RESID 25 (V): H 9.324 9.324 9.152 0.173 RESID 26 (C): N 123.350 123.350 121.691 1.659 RESID 26 (C): HA 4.810 4.810 4.782 0.028 RESID 26 (C): C 174.891 174.891 176.002 -1.111 RESID 26 (C): CA 55.199 55.199 58.855 -3.656 RESID 26 (C): CB 38.260 38.260 25.352 12.908 RESID 26 (C): H 9.346 9.346 8.846 0.500 RESID 27 (G): N 117.742 117.742 116.869 0.873 RESID 27 (G): CA 45.458 45.458 44.026 1.432 RESID 27 (G): H 8.259 8.259 8.871 -0.612 RESID 28 (P): HA 4.370 4.370 4.404 -0.034 RESID 28 (P): C 176.720 176.720 177.173 -0.453 RESID 28 (P): CA 64.486 64.486 64.390 0.096 RESID 28 (P): CB 31.553 31.553 31.720 -0.167 RESID 29 (N): N 114.300 114.300 117.311 -3.011 RESID 29 (N): HA 4.649 4.649 4.691 -0.042 RESID 29 (N): C 175.490 175.490 176.421 -0.931 RESID 29 (N): CA 52.335 52.335 53.061 -0.726 RESID 29 (N): CB 37.566 37.566 38.727 -1.161 RESID 29 (N): H 8.061 8.061 8.252 -0.191 RESID 30 (G): N 107.086 107.086 105.712 1.374 RESID 30 (G): C 173.758 173.758 173.193 0.565 RESID 30 (G): CA 46.312 46.312 45.197 1.115 RESID 30 (G): H 8.294 8.294 8.024 0.270 RESID 31 (F): N 115.129 115.129 118.167 -3.038 RESID 31 (F): HA 5.350 5.350 5.251 0.099 RESID 31 (F): C 176.773 176.773 175.180 1.593 RESID 31 (F): CA 56.410 56.410 56.089 0.321 RESID 31 (F): CB 42.474 42.474 42.579 -0.105 RESID 31 (F): H 7.167 7.167 7.417 -0.250 RESID 32 (C): N 123.123 123.123 120.562 2.561 RESID 32 (C): HA 5.099 5.099 5.008 0.091 RESID 32 (C): C 175.875 175.875 175.844 0.031 RESID 32 (C): CA 55.430 55.430 59.442 -4.012 RESID 32 (C): CB 42.087 42.087 26.600 15.487 RESID 32 (C): H 8.708 8.708 8.969 -0.261 N HA C CA CB H RESID 3 (P): ----- 0.066 0.469 0.358 1.502 ----- RESID 4 (Q): 0.761 -0.749 0.834 0.666 -1.341 -0.707 RESID 5 (G): 1.403 ----- -0.386 -0.149 ----- 0.186 RESID 6 (R): -1.115 -0.222 -1.337 1.242 0.560 0.222 RESID 7 (G): -1.071 ----- -0.476 -1.174 ----- -0.294 RESID 8 (D): 1.596 -0.188 -0.191 -0.379 -0.445 -0.144 RESID 9 (W): -1.068 -0.280 0.785 1.248 0.483 -0.319 RESID 10 (A): 0.308 0.009 ----- -0.433 -0.324 0.110 RESID 11 (P): ----- -0.684 0.031 0.972 -0.067 ----- RESID 12 (T): 2.977 -0.304 -1.076 0.236 0.514 0.489 RESID 13 (S): 1.994 -0.011 -1.545 0.139 0.617 0.051 RESID 14 (C): -3.295 -0.054 -0.691 -3.259 16.206 0.123 RESID 15 (S): -0.383 -0.082 -0.507 0.366 0.386 0.564 RESID 16 (Q): -0.581 0.044 1.747 -0.727 0.314 0.357 RESID 17 (D): 2.064 -0.310 0.034 1.911 -0.928 0.334 RESID 18 (S): -0.701 -0.007 -0.043 0.286 -0.832 0.225 RESID 19 (D): 0.429 -0.072 -0.308 1.006 1.008 -0.016 RESID 20 (C): 1.699 0.273 -0.568 -6.299 9.935 0.285 RESID 21 (L): 0.847 -0.263 -0.791 0.564 -0.038 -0.025 RESID 22 (A): -0.973 -0.142 -0.133 0.670 -0.529 -0.317 RESID 23 (G): -0.890 ----- 0.237 -0.225 ----- -0.161 RESID 24 (C): 1.251 -0.015 -0.739 -2.948 15.922 0.885 RESID 25 (V): -1.295 -0.265 1.343 -0.035 0.586 0.173 RESID 26 (C): 1.659 0.028 -1.111 -3.656 12.908 0.500 RESID 27 (G): 0.873 ----- ----- 1.432 ----- -0.612 RESID 28 (P): ----- -0.034 -0.453 0.096 -0.167 ----- RESID 29 (N): -3.011 -0.042 -0.931 -0.726 -1.161 -0.191 RESID 30 (G): 1.374 ----- 0.565 1.115 ----- 0.270 RESID 31 (F): -3.038 0.099 1.593 0.321 -0.105 -0.250 RESID 32 (C): 2.561 0.091 0.031 -4.012 15.487 -0.261 DATA CS_STAT_INFO N RMS: 1.753 ppm Count: 28 Average Difference: -0.265 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 36 Average Difference: 0.088 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 28 Average Difference: 0.129 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 1.970 ppm Count: 31 Average Difference: 0.494 +/- 1.939 ppm DATA CS_STAT_INFO CB RMS: 6.804 ppm Count: 26 Average Difference: -3.215 +/- 6.115 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 28 Average Difference: -0.078 +/- 0.379 ppm