For BMRB entry 19450: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 120.898 5.479 RESID 2 (C): CB 38.890 38.890 26.985 11.905 RESID 2 (C): H 9.029 9.029 8.370 0.659 RESID 3 (E): N 124.885 124.885 123.275 1.610 RESID 3 (E): HA 4.706 4.706 4.324 0.382 RESID 3 (E): CA 55.882 55.882 55.053 0.828 RESID 3 (E): CB 32.564 32.564 32.463 0.101 RESID 3 (E): H 8.376 8.376 8.364 0.012 RESID 4 (D): N 121.930 121.930 119.304 2.626 RESID 4 (D): HA 5.148 5.148 4.627 0.521 RESID 4 (D): CA 55.056 55.056 54.516 0.541 RESID 4 (D): CB 43.228 43.228 41.027 2.201 RESID 4 (D): H 8.876 8.876 8.571 0.305 RESID 5 (L): N 119.092 119.092 121.193 -2.101 RESID 5 (L): HA 4.700 4.700 4.380 0.320 RESID 5 (L): CA 54.430 54.430 54.968 -0.537 RESID 5 (L): CB 43.361 43.361 42.585 0.776 RESID 5 (L): H 9.373 9.373 8.260 1.113 RESID 6 (N): N 117.782 117.782 117.552 0.230 RESID 6 (N): HA 4.918 4.918 4.803 0.115 RESID 6 (N): CA 53.017 53.017 52.177 0.840 RESID 6 (N): CB 42.915 42.915 40.677 2.238 RESID 6 (N): H 7.398 7.398 7.567 -0.169 RESID 7 (A): N 130.815 130.815 127.666 3.149 RESID 7 (A): HA 4.152 4.152 4.047 0.105 RESID 7 (A): CA 54.108 54.108 54.074 0.034 RESID 7 (A): CB 18.370 18.370 18.461 -0.091 RESID 7 (A): H 9.016 9.016 8.571 0.445 RESID 8 (H): N 114.507 114.507 114.212 0.295 RESID 8 (H): HA 4.335 4.335 4.318 0.017 RESID 8 (H): CA 62.017 62.017 54.974 7.043 RESID 8 (H): CB 25.596 25.596 28.568 -2.972 RESID 8 (H): H 9.346 9.346 7.694 1.652 RESID 9 (C): N 116.419 116.419 119.293 -2.874 RESID 9 (C): HA 4.434 4.434 3.903 0.531 RESID 9 (C): CA 59.789 59.789 63.336 -3.547 RESID 9 (C): CB 36.932 36.932 26.581 10.351 RESID 9 (C): H 7.505 7.505 7.734 -0.229 RESID 10 (E): N 119.951 119.951 118.970 0.981 RESID 10 (E): HA 4.082 4.082 3.931 0.151 RESID 10 (E): CA 60.177 60.177 59.761 0.416 RESID 10 (E): CB 28.147 28.147 29.334 -1.187 RESID 10 (E): H 8.848 8.848 8.388 0.460 RESID 11 (M): N 121.293 121.293 117.108 4.185 RESID 11 (M): HA 4.107 4.107 4.273 -0.166 RESID 11 (M): CA 58.574 58.574 57.899 0.675 RESID 11 (M): CB 31.841 31.841 31.192 0.649 RESID 11 (M): H 7.920 7.920 7.981 -0.061 RESID 12 (W): N 118.764 118.764 118.527 0.237 RESID 12 (W): HA 4.245 4.245 3.934 0.311 RESID 12 (W): CA 58.110 58.110 56.563 1.546 RESID 12 (W): CB 28.680 28.680 27.941 0.739 RESID 12 (W): H 8.383 8.383 8.085 0.298 RESID 13 (Q): N 123.583 123.583 119.772 3.811 RESID 13 (Q): HA 4.235 4.235 4.114 0.121 RESID 13 (Q): CA 59.211 59.211 58.604 0.607 RESID 13 (Q): CB 26.889 26.889 27.758 -0.869 RESID 13 (Q): H 9.051 9.051 8.886 0.165 RESID 14 (Q): N 114.111 114.111 118.746 -4.635 RESID 14 (Q): HA 3.975 3.975 4.126 -0.151 RESID 14 (Q): CA 58.935 58.935 58.196 0.739 RESID 14 (Q): CB 27.999 27.999 28.333 -0.334 RESID 14 (Q): H 8.359 8.359 8.138 0.221 RESID 15 (L): N 117.658 117.658 118.229 -0.571 RESID 15 (L): HA 4.471 4.471 4.520 -0.049 RESID 15 (L): CA 54.794 54.794 54.784 0.010 RESID 15 (L): CB 43.107 43.107 42.524 0.583 RESID 15 (L): H 7.553 7.553 7.315 0.238 RESID 16 (G): N 106.380 106.380 105.137 1.243 RESID 16 (G): CA 46.260 46.260 45.264 0.996 RESID 16 (G): H 7.859 7.859 7.880 -0.021 RESID 17 (H): N 116.016 116.016 119.756 -3.740 RESID 17 (H): HA 4.233 4.233 4.287 -0.054 RESID 17 (H): CA 58.912 58.912 60.272 -1.359 RESID 17 (H): CB 29.782 29.782 30.055 -0.273 RESID 17 (H): H 8.606 8.606 9.037 -0.431 RESID 18 (C): N 119.185 119.185 115.424 3.761 RESID 18 (C): HA 4.020 4.020 4.411 -0.391 RESID 18 (C): CA 59.405 59.405 61.546 -2.141 RESID 18 (C): CB 37.937 37.937 26.546 11.391 RESID 18 (C): H 9.681 9.681 8.501 1.180 RESID 19 (Q): N 114.091 114.091 118.634 -4.543 RESID 19 (Q): HA 4.284 4.284 4.045 0.239 RESID 19 (Q): CA 57.548 57.548 58.460 -0.912 RESID 19 (Q): CB 28.742 28.742 28.595 0.147 RESID 19 (Q): H 7.173 7.173 7.662 -0.489 RESID 20 (Y): N 116.340 116.340 116.072 0.268 RESID 20 (Y): HA 4.633 4.633 4.660 -0.027 RESID 20 (Y): CA 58.801 58.801 58.547 0.254 RESID 20 (Y): CB 38.974 38.974 39.625 -0.651 RESID 20 (Y): H 7.442 7.442 8.132 -0.690 RESID 21 (S): N 123.873 123.873 114.855 9.018 RESID 21 (S): HA 4.933 4.933 5.094 -0.161 RESID 21 (S): CA 54.779 54.779 54.411 0.367 RESID 21 (S): CB 63.040 63.040 63.853 -0.813 RESID 21 (S): H 8.372 8.372 8.498 -0.126 RESID 22 (P): HA 4.243 4.243 4.574 -0.331 RESID 22 (P): CA 65.637 65.637 63.951 1.686 RESID 22 (P): CB 31.840 31.840 32.250 -0.410 RESID 23 (K): N 121.196 121.196 119.073 2.123 RESID 23 (K): HA 4.126 4.126 4.051 0.075 RESID 23 (K): CA 59.531 59.531 58.800 0.731 RESID 23 (K): CB 31.668 31.668 31.261 0.407 RESID 23 (K): H 8.225 8.225 8.823 -0.598 RESID 24 (Y): N 120.716 120.716 114.043 6.673 RESID 24 (Y): HA 4.324 4.324 4.798 -0.474 RESID 24 (Y): CA 55.347 55.347 58.866 -3.519 RESID 24 (Y): CB 39.369 39.369 38.925 0.444 RESID 24 (Y): H 8.318 8.318 7.615 0.703 RESID 25 (M): N 117.494 117.494 119.599 -2.105 RESID 25 (M): HA 4.344 4.344 4.622 -0.278 RESID 25 (M): CA 56.843 56.843 56.038 0.805 RESID 25 (M): CB 31.620 31.620 32.166 -0.546 RESID 25 (M): H 8.636 8.636 7.731 0.905 RESID 26 (G): N 104.942 104.942 106.147 -1.205 RESID 26 (G): CA 45.915 45.915 47.298 -1.383 RESID 26 (G): H 8.290 8.290 8.296 -0.006 RESID 27 (H): N 115.046 115.046 117.498 -2.452 RESID 27 (H): HA 4.566 4.566 4.491 0.075 RESID 27 (H): CA 56.626 56.626 57.476 -0.850 RESID 27 (H): CB 29.875 29.875 30.143 -0.268 RESID 27 (H): H 7.206 7.206 8.429 -1.223 RESID 28 (Y): N 114.431 114.431 116.062 -1.631 RESID 28 (Y): HA 4.311 4.311 4.637 -0.326 RESID 28 (Y): CA 61.449 61.449 60.130 1.319 RESID 28 (Y): CB 40.662 40.662 42.207 -1.545 RESID 28 (Y): H 8.199 8.199 7.710 0.489 RESID 29 (C): N 119.776 119.776 119.784 -0.008 RESID 29 (C): HA 6.006 6.006 4.831 1.175 RESID 29 (C): CA 51.384 51.384 58.390 -7.006 RESID 29 (C): CB 37.055 37.055 27.606 9.449 RESID 29 (C): H 8.466 8.466 9.074 -0.608 RESID 30 (K): N 119.011 119.011 125.400 -6.389 RESID 30 (K): HA 3.594 3.594 4.255 -0.661 RESID 30 (K): CA 61.244 61.244 58.445 2.799 RESID 30 (K): CB 34.240 34.240 32.648 1.592 RESID 30 (K): H 8.872 8.872 8.690 0.182 RESID 31 (K): N 117.963 117.963 120.283 -2.320 RESID 31 (K): HA 4.028 4.028 3.879 0.149 RESID 31 (K): CA 58.969 58.969 59.302 -0.333 RESID 31 (K): CB 32.325 32.325 31.677 0.648 RESID 31 (K): H 7.183 7.183 8.437 -1.254 RESID 32 (A): N 129.495 129.495 120.173 9.322 RESID 32 (A): HA 4.114 4.114 4.262 -0.148 RESID 32 (A): CA 55.145 55.145 53.630 1.515 RESID 32 (A): CB 18.092 18.092 18.626 -0.534 RESID 32 (A): H 11.370 11.370 8.312 3.058 RESID 33 (C): N 109.017 109.017 115.311 -6.294 RESID 33 (C): HA 4.895 4.895 4.541 0.354 RESID 33 (C): CA 54.274 54.274 58.421 -4.147 RESID 33 (C): CB 37.793 37.793 30.634 7.160 RESID 33 (C): H 7.904 7.904 7.175 0.729 RESID 34 (G): N 110.854 110.854 109.821 1.033 RESID 34 (G): CA 47.128 47.128 46.041 1.087 RESID 34 (G): H 8.130 8.130 8.787 -0.657 RESID 35 (L): N 118.448 118.448 118.399 0.049 RESID 35 (L): HA 4.498 4.498 4.603 -0.105 RESID 35 (L): CA 54.259 54.259 55.200 -0.941 RESID 35 (L): CB 41.868 41.868 42.998 -1.130 RESID 35 (L): H 8.601 8.601 7.249 1.352 N HA C CA CB H RESID 3 (E): 1.610 0.382 ----- 0.828 0.101 0.012 RESID 4 (D): 2.626 0.521 ----- 0.541 2.201 0.305 RESID 5 (L): -2.101 0.320 ----- -0.537 0.776 1.113 RESID 6 (N): 0.230 0.115 ----- 0.840 2.238 -0.169 RESID 7 (A): 3.149 0.105 ----- 0.034 -0.091 0.445 RESID 8 (H): 0.295 0.017 ----- 7.043 -2.972 1.652 RESID 9 (C): -2.874 0.531 ----- -3.547 10.351 -0.229 RESID 10 (E): 0.981 0.151 ----- 0.416 -1.187 0.460 RESID 11 (M): 4.185 -0.166 ----- 0.675 0.649 -0.061 RESID 12 (W): 0.237 0.311 ----- 1.546 0.739 0.298 RESID 13 (Q): 3.811 0.121 ----- 0.607 -0.869 0.165 RESID 14 (Q): -4.635 -0.151 ----- 0.739 -0.334 0.221 RESID 15 (L): -0.571 -0.049 ----- 0.010 0.583 0.238 RESID 16 (G): 1.243 ----- ----- 0.996 ----- -0.021 RESID 17 (H): -3.740 -0.054 ----- -1.359 -0.273 -0.431 RESID 18 (C): 3.761 -0.391 ----- -2.141 11.391 1.180 RESID 19 (Q): -4.543 0.239 ----- -0.912 0.147 -0.489 RESID 20 (Y): 0.268 -0.027 ----- 0.254 -0.651 -0.690 RESID 21 (S): 9.018 -0.161 ----- 0.367 -0.813 -0.126 RESID 22 (P): ----- -0.331 ----- 1.686 -0.410 ----- RESID 23 (K): 2.123 0.075 ----- 0.731 0.407 -0.598 RESID 24 (Y): 6.673 -0.474 ----- -3.519 0.444 0.703 RESID 25 (M): -2.105 -0.278 ----- 0.805 -0.546 0.905 RESID 26 (G): -1.205 ----- ----- -1.383 ----- -0.006 RESID 27 (H): -2.452 0.075 ----- -0.850 -0.268 -1.223 RESID 28 (Y): -1.631 -0.326 ----- 1.319 -1.545 0.489 RESID 29 (C): -0.008 1.175 ----- -7.006 9.449 -0.608 RESID 30 (K): -6.389 -0.661 ----- 2.799 1.592 0.182 RESID 31 (K): -2.320 0.149 ----- -0.333 0.648 -1.254 RESID 32 (A): 9.322 -0.148 ----- 1.515 -0.534 3.058 RESID 33 (C): -6.294 0.354 ----- -4.147 7.160 0.729 RESID 34 (G): 1.033 ----- ----- 1.087 ----- -0.657 RESID 35 (L): 0.049 -0.105 ----- -0.941 -1.130 1.352 DATA CS_STAT_INFO N RMS: 3.838 ppm Count: 33 Average Difference: -0.461 +/- 3.870 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 34 Average Difference: -0.084 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.309 ppm Count: 33 Average Difference: 0.056 +/- 2.344 ppm DATA CS_STAT_INFO CB RMS: 4.216 ppm Count: 31 Average Difference: -1.586 +/- 3.971 ppm DATA CS_STAT_INFO HN RMS: 0.871 ppm Count: 33 Average Difference: -0.230 +/- 0.853 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.387 3.990 RESID 2 (C): CB 38.890 38.890 28.210 10.680 RESID 2 (C): H 9.029 9.029 8.365 0.664 RESID 3 (E): N 124.885 124.885 122.759 2.126 RESID 3 (E): HA 4.706 4.706 4.364 0.342 RESID 3 (E): CA 55.882 55.882 55.447 0.435 RESID 3 (E): CB 32.564 32.564 32.846 -0.282 RESID 3 (E): H 8.376 8.376 8.245 0.131 RESID 4 (D): N 121.930 121.930 119.530 2.400 RESID 4 (D): HA 5.148 5.148 4.615 0.533 RESID 4 (D): CA 55.056 55.056 54.629 0.427 RESID 4 (D): CB 43.228 43.228 40.804 2.424 RESID 4 (D): H 8.876 8.876 8.604 0.272 RESID 5 (L): N 119.092 119.092 121.917 -2.825 RESID 5 (L): HA 4.700 4.700 4.367 0.333 RESID 5 (L): CA 54.430 54.430 55.029 -0.599 RESID 5 (L): CB 43.361 43.361 42.587 0.774 RESID 5 (L): H 9.373 9.373 8.277 1.096 RESID 6 (N): N 117.782 117.782 117.493 0.289 RESID 6 (N): HA 4.918 4.918 4.817 0.101 RESID 6 (N): CA 53.017 53.017 52.225 0.792 RESID 6 (N): CB 42.915 42.915 40.685 2.230 RESID 6 (N): H 7.398 7.398 7.566 -0.168 RESID 7 (A): N 130.815 130.815 127.493 3.322 RESID 7 (A): HA 4.152 4.152 4.068 0.084 RESID 7 (A): CA 54.108 54.108 54.109 -0.001 RESID 7 (A): CB 18.370 18.370 18.461 -0.091 RESID 7 (A): H 9.016 9.016 8.606 0.410 RESID 8 (H): N 114.507 114.507 114.381 0.126 RESID 8 (H): HA 4.335 4.335 4.319 0.016 RESID 8 (H): CA 62.017 62.017 54.938 7.079 RESID 8 (H): CB 25.596 25.596 28.641 -3.045 RESID 8 (H): H 9.346 9.346 7.779 1.567 RESID 9 (C): N 116.419 116.419 118.918 -2.499 RESID 9 (C): HA 4.434 4.434 3.886 0.548 RESID 9 (C): CA 59.789 59.789 63.152 -3.363 RESID 9 (C): CB 36.932 36.932 26.499 10.433 RESID 9 (C): H 7.505 7.505 7.596 -0.091 RESID 10 (E): N 119.951 119.951 118.770 1.181 RESID 10 (E): HA 4.082 4.082 3.969 0.113 RESID 10 (E): CA 60.177 60.177 59.526 0.651 RESID 10 (E): CB 28.147 28.147 29.041 -0.894 RESID 10 (E): H 8.848 8.848 8.290 0.558 RESID 11 (M): N 121.293 121.293 118.790 2.503 RESID 11 (M): HA 4.107 4.107 4.235 -0.128 RESID 11 (M): CA 58.574 58.574 58.681 -0.107 RESID 11 (M): CB 31.841 31.841 32.354 -0.513 RESID 11 (M): H 7.920 7.920 7.916 0.004 RESID 12 (W): N 118.764 118.764 117.519 1.245 RESID 12 (W): HA 4.245 4.245 3.799 0.446 RESID 12 (W): CA 58.110 58.110 56.408 1.702 RESID 12 (W): CB 28.680 28.680 28.183 0.497 RESID 12 (W): H 8.383 8.383 7.953 0.430 RESID 13 (Q): N 123.583 123.583 119.807 3.776 RESID 13 (Q): HA 4.235 4.235 4.160 0.075 RESID 13 (Q): CA 59.211 59.211 58.577 0.634 RESID 13 (Q): CB 26.889 26.889 27.810 -0.921 RESID 13 (Q): H 9.051 9.051 8.819 0.232 RESID 14 (Q): N 114.111 114.111 119.577 -5.466 RESID 14 (Q): HA 3.975 3.975 4.172 -0.197 RESID 14 (Q): CA 58.935 58.935 58.384 0.551 RESID 14 (Q): CB 27.999 27.999 28.420 -0.421 RESID 14 (Q): H 8.359 8.359 8.342 0.017 RESID 15 (L): N 117.658 117.658 118.425 -0.767 RESID 15 (L): HA 4.471 4.471 4.622 -0.151 RESID 15 (L): CA 54.794 54.794 54.798 -0.004 RESID 15 (L): CB 43.107 43.107 42.184 0.923 RESID 15 (L): H 7.553 7.553 7.441 0.112 RESID 16 (G): N 106.380 106.380 106.403 -0.023 RESID 16 (G): CA 46.260 46.260 45.422 0.838 RESID 16 (G): H 7.859 7.859 7.983 -0.124 RESID 17 (H): N 116.016 116.016 119.854 -3.838 RESID 17 (H): HA 4.233 4.233 4.312 -0.079 RESID 17 (H): CA 58.912 58.912 60.303 -1.391 RESID 17 (H): CB 29.782 29.782 30.057 -0.275 RESID 17 (H): H 8.606 8.606 9.161 -0.555 RESID 18 (C): N 119.185 119.185 115.459 3.726 RESID 18 (C): HA 4.020 4.020 4.434 -0.414 RESID 18 (C): CA 59.405 59.405 61.538 -2.133 RESID 18 (C): CB 37.937 37.937 26.588 11.349 RESID 18 (C): H 9.681 9.681 8.592 1.089 RESID 19 (Q): N 114.091 114.091 118.632 -4.541 RESID 19 (Q): HA 4.284 4.284 4.017 0.267 RESID 19 (Q): CA 57.548 57.548 58.437 -0.889 RESID 19 (Q): CB 28.742 28.742 28.596 0.146 RESID 19 (Q): H 7.173 7.173 7.740 -0.567 RESID 20 (Y): N 116.340 116.340 115.817 0.523 RESID 20 (Y): HA 4.633 4.633 4.633 -0.000 RESID 20 (Y): CA 58.801 58.801 59.224 -0.423 RESID 20 (Y): CB 38.974 38.974 39.782 -0.808 RESID 20 (Y): H 7.442 7.442 8.346 -0.904 RESID 21 (S): N 123.873 123.873 114.463 9.410 RESID 21 (S): HA 4.933 4.933 5.075 -0.142 RESID 21 (S): CA 54.779 54.779 54.889 -0.110 RESID 21 (S): CB 63.040 63.040 63.742 -0.702 RESID 21 (S): H 8.372 8.372 8.535 -0.163 RESID 22 (P): HA 4.243 4.243 4.585 -0.342 RESID 22 (P): CA 65.637 65.637 64.121 1.516 RESID 22 (P): CB 31.840 31.840 32.205 -0.365 RESID 23 (K): N 121.196 121.196 119.338 1.858 RESID 23 (K): HA 4.126 4.126 3.981 0.145 RESID 23 (K): CA 59.531 59.531 58.928 0.603 RESID 23 (K): CB 31.668 31.668 31.823 -0.155 RESID 23 (K): H 8.225 8.225 8.586 -0.361 RESID 24 (Y): N 120.716 120.716 114.020 6.696 RESID 24 (Y): HA 4.324 4.324 4.769 -0.445 RESID 24 (Y): CA 55.347 55.347 59.074 -3.727 RESID 24 (Y): CB 39.369 39.369 39.180 0.189 RESID 24 (Y): H 8.318 8.318 7.565 0.753 RESID 25 (M): N 117.494 117.494 119.540 -2.046 RESID 25 (M): HA 4.344 4.344 4.623 -0.279 RESID 25 (M): CA 56.843 56.843 55.923 0.920 RESID 25 (M): CB 31.620 31.620 32.190 -0.570 RESID 25 (M): H 8.636 8.636 7.708 0.928 RESID 26 (G): N 104.942 104.942 105.964 -1.022 RESID 26 (G): CA 45.915 45.915 47.423 -1.508 RESID 26 (G): H 8.290 8.290 8.225 0.065 RESID 27 (H): N 115.046 115.046 117.489 -2.443 RESID 27 (H): HA 4.566 4.566 4.526 0.040 RESID 27 (H): CA 56.626 56.626 56.981 -0.355 RESID 27 (H): CB 29.875 29.875 30.032 -0.157 RESID 27 (H): H 7.206 7.206 8.304 -1.098 RESID 28 (Y): N 114.431 114.431 116.018 -1.587 RESID 28 (Y): HA 4.311 4.311 4.644 -0.333 RESID 28 (Y): CA 61.449 61.449 60.128 1.321 RESID 28 (Y): CB 40.662 40.662 42.234 -1.572 RESID 28 (Y): H 8.199 8.199 7.744 0.455 RESID 29 (C): N 119.776 119.776 119.913 -0.137 RESID 29 (C): HA 6.006 6.006 4.834 1.172 RESID 29 (C): CA 51.384 51.384 58.457 -7.073 RESID 29 (C): CB 37.055 37.055 27.502 9.553 RESID 29 (C): H 8.466 8.466 8.991 -0.525 RESID 30 (K): N 119.011 119.011 125.466 -6.455 RESID 30 (K): HA 3.594 3.594 4.257 -0.663 RESID 30 (K): CA 61.244 61.244 58.406 2.838 RESID 30 (K): CB 34.240 34.240 32.626 1.615 RESID 30 (K): H 8.872 8.872 8.688 0.184 RESID 31 (K): N 117.963 117.963 120.372 -2.409 RESID 31 (K): HA 4.028 4.028 3.872 0.157 RESID 31 (K): CA 58.969 58.969 59.300 -0.331 RESID 31 (K): CB 32.325 32.325 31.691 0.635 RESID 31 (K): H 7.183 7.183 8.450 -1.267 RESID 32 (A): N 129.495 129.495 119.086 10.409 RESID 32 (A): HA 4.114 4.114 4.245 -0.131 RESID 32 (A): CA 55.145 55.145 53.590 1.555 RESID 32 (A): CB 18.092 18.092 18.650 -0.558 RESID 32 (A): H 11.370 11.370 8.297 3.073 RESID 33 (C): N 109.017 109.017 115.447 -6.430 RESID 33 (C): HA 4.895 4.895 4.555 0.340 RESID 33 (C): CA 54.274 54.274 58.432 -4.159 RESID 33 (C): CB 37.793 37.793 30.636 7.157 RESID 33 (C): H 7.904 7.904 7.215 0.689 RESID 34 (G): N 110.854 110.854 110.368 0.486 RESID 34 (G): CA 47.128 47.128 46.152 0.976 RESID 34 (G): H 8.130 8.130 8.786 -0.656 RESID 35 (L): N 118.448 118.448 118.746 -0.298 RESID 35 (L): HA 4.498 4.498 4.559 -0.061 RESID 35 (L): CA 54.259 54.259 55.583 -1.324 RESID 35 (L): CB 41.868 41.868 42.900 -1.032 RESID 35 (L): H 8.601 8.601 7.525 1.076 N HA C CA CB H RESID 3 (E): 2.126 0.342 ----- 0.435 -0.282 0.131 RESID 4 (D): 2.400 0.533 ----- 0.427 2.424 0.272 RESID 5 (L): -2.825 0.333 ----- -0.599 0.774 1.096 RESID 6 (N): 0.289 0.101 ----- 0.792 2.230 -0.168 RESID 7 (A): 3.322 0.084 ----- -0.001 -0.091 0.410 RESID 8 (H): 0.126 0.016 ----- 7.079 -3.045 1.567 RESID 9 (C): -2.499 0.548 ----- -3.363 10.433 -0.091 RESID 10 (E): 1.181 0.113 ----- 0.651 -0.894 0.558 RESID 11 (M): 2.503 -0.128 ----- -0.107 -0.513 0.004 RESID 12 (W): 1.245 0.446 ----- 1.702 0.497 0.430 RESID 13 (Q): 3.776 0.075 ----- 0.634 -0.921 0.232 RESID 14 (Q): -5.466 -0.197 ----- 0.551 -0.421 0.017 RESID 15 (L): -0.767 -0.151 ----- -0.004 0.923 0.112 RESID 16 (G): -0.023 ----- ----- 0.838 ----- -0.124 RESID 17 (H): -3.838 -0.079 ----- -1.391 -0.275 -0.555 RESID 18 (C): 3.726 -0.414 ----- -2.133 11.349 1.089 RESID 19 (Q): -4.541 0.267 ----- -0.889 0.146 -0.567 RESID 20 (Y): 0.523 -0.000 ----- -0.423 -0.808 -0.904 RESID 21 (S): 9.410 -0.142 ----- -0.110 -0.702 -0.163 RESID 22 (P): ----- -0.342 ----- 1.516 -0.365 ----- RESID 23 (K): 1.858 0.145 ----- 0.603 -0.155 -0.361 RESID 24 (Y): 6.696 -0.445 ----- -3.727 0.189 0.753 RESID 25 (M): -2.046 -0.279 ----- 0.920 -0.570 0.928 RESID 26 (G): -1.022 ----- ----- -1.508 ----- 0.065 RESID 27 (H): -2.443 0.040 ----- -0.355 -0.157 -1.098 RESID 28 (Y): -1.587 -0.333 ----- 1.321 -1.572 0.455 RESID 29 (C): -0.137 1.172 ----- -7.073 9.553 -0.525 RESID 30 (K): -6.455 -0.663 ----- 2.838 1.615 0.184 RESID 31 (K): -2.409 0.157 ----- -0.331 0.635 -1.267 RESID 32 (A): 10.409 -0.131 ----- 1.555 -0.558 3.073 RESID 33 (C): -6.430 0.340 ----- -4.159 7.157 0.689 RESID 34 (G): 0.486 ----- ----- 0.976 ----- -0.656 RESID 35 (L): -0.298 -0.061 ----- -1.324 -1.032 1.076 DATA CS_STAT_INFO N RMS: 3.904 ppm Count: 33 Average Difference: -0.342 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 34 Average Difference: -0.069 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.317 ppm Count: 33 Average Difference: 0.141 +/- 2.348 ppm DATA CS_STAT_INFO CB RMS: 4.122 ppm Count: 31 Average Difference: -1.492 +/- 3.907 ppm DATA CS_STAT_INFO HN RMS: 0.853 ppm Count: 33 Average Difference: -0.222 +/- 0.837 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.641 2.736 RESID 2 (C): CB 38.890 38.890 27.253 11.637 RESID 2 (C): H 9.029 9.029 8.508 0.521 RESID 3 (E): N 124.885 124.885 122.183 2.702 RESID 3 (E): HA 4.706 4.706 4.360 0.346 RESID 3 (E): CA 55.882 55.882 54.982 0.900 RESID 3 (E): CB 32.564 32.564 32.692 -0.128 RESID 3 (E): H 8.376 8.376 8.410 -0.034 RESID 4 (D): N 121.930 121.930 120.457 1.473 RESID 4 (D): HA 5.148 5.148 4.692 0.456 RESID 4 (D): CA 55.056 55.056 54.534 0.522 RESID 4 (D): CB 43.228 43.228 40.901 2.327 RESID 4 (D): H 8.876 8.876 8.704 0.172 RESID 5 (L): N 119.092 119.092 120.907 -1.815 RESID 5 (L): HA 4.700 4.700 4.424 0.276 RESID 5 (L): CA 54.430 54.430 54.753 -0.323 RESID 5 (L): CB 43.361 43.361 42.675 0.686 RESID 5 (L): H 9.373 9.373 8.140 1.233 RESID 6 (N): N 117.782 117.782 117.643 0.139 RESID 6 (N): HA 4.918 4.918 4.805 0.113 RESID 6 (N): CA 53.017 53.017 52.186 0.831 RESID 6 (N): CB 42.915 42.915 40.622 2.293 RESID 6 (N): H 7.398 7.398 7.595 -0.197 RESID 7 (A): N 130.815 130.815 127.606 3.209 RESID 7 (A): HA 4.152 4.152 3.997 0.155 RESID 7 (A): CA 54.108 54.108 54.212 -0.104 RESID 7 (A): CB 18.370 18.370 18.426 -0.056 RESID 7 (A): H 9.016 9.016 8.576 0.440 RESID 8 (H): N 114.507 114.507 114.221 0.286 RESID 8 (H): HA 4.335 4.335 4.316 0.019 RESID 8 (H): CA 62.017 62.017 54.793 7.224 RESID 8 (H): CB 25.596 25.596 28.525 -2.929 RESID 8 (H): H 9.346 9.346 7.747 1.599 RESID 9 (C): N 116.419 116.419 119.009 -2.590 RESID 9 (C): HA 4.434 4.434 3.814 0.620 RESID 9 (C): CA 59.789 59.789 63.224 -3.435 RESID 9 (C): CB 36.932 36.932 26.888 10.044 RESID 9 (C): H 7.505 7.505 7.709 -0.204 RESID 10 (E): N 119.951 119.951 118.176 1.775 RESID 10 (E): HA 4.082 4.082 3.912 0.170 RESID 10 (E): CA 60.177 60.177 59.334 0.843 RESID 10 (E): CB 28.147 28.147 29.249 -1.102 RESID 10 (E): H 8.848 8.848 8.379 0.469 RESID 11 (M): N 121.293 121.293 119.069 2.224 RESID 11 (M): HA 4.107 4.107 4.223 -0.116 RESID 11 (M): CA 58.574 58.574 58.609 -0.035 RESID 11 (M): CB 31.841 31.841 32.354 -0.513 RESID 11 (M): H 7.920 7.920 7.894 0.026 RESID 12 (W): N 118.764 118.764 118.056 0.708 RESID 12 (W): HA 4.245 4.245 3.813 0.432 RESID 12 (W): CA 58.110 58.110 56.484 1.626 RESID 12 (W): CB 28.680 28.680 28.112 0.568 RESID 12 (W): H 8.383 8.383 7.934 0.449 RESID 13 (Q): N 123.583 123.583 119.774 3.809 RESID 13 (Q): HA 4.235 4.235 4.147 0.088 RESID 13 (Q): CA 59.211 59.211 58.604 0.607 RESID 13 (Q): CB 26.889 26.889 27.739 -0.850 RESID 13 (Q): H 9.051 9.051 8.602 0.449 RESID 14 (Q): N 114.111 114.111 120.550 -6.439 RESID 14 (Q): HA 3.975 3.975 4.146 -0.171 RESID 14 (Q): CA 58.935 58.935 58.377 0.558 RESID 14 (Q): CB 27.999 27.999 28.213 -0.214 RESID 14 (Q): H 8.359 8.359 8.357 0.002 RESID 15 (L): N 117.658 117.658 118.511 -0.853 RESID 15 (L): HA 4.471 4.471 4.588 -0.117 RESID 15 (L): CA 54.794 54.794 54.833 -0.039 RESID 15 (L): CB 43.107 43.107 42.086 1.021 RESID 15 (L): H 7.553 7.553 7.474 0.079 RESID 16 (G): N 106.380 106.380 106.262 0.118 RESID 16 (G): CA 46.260 46.260 45.453 0.807 RESID 16 (G): H 7.859 7.859 8.059 -0.200 RESID 17 (H): N 116.016 116.016 119.956 -3.940 RESID 17 (H): HA 4.233 4.233 4.285 -0.052 RESID 17 (H): CA 58.912 58.912 60.377 -1.465 RESID 17 (H): CB 29.782 29.782 30.059 -0.277 RESID 17 (H): H 8.606 8.606 9.138 -0.532 RESID 18 (C): N 119.185 119.185 115.330 3.855 RESID 18 (C): HA 4.020 4.020 4.448 -0.428 RESID 18 (C): CA 59.405 59.405 61.540 -2.135 RESID 18 (C): CB 37.937 37.937 26.578 11.359 RESID 18 (C): H 9.681 9.681 8.592 1.089 RESID 19 (Q): N 114.091 114.091 118.704 -4.613 RESID 19 (Q): HA 4.284 4.284 4.022 0.262 RESID 19 (Q): CA 57.548 57.548 58.468 -0.920 RESID 19 (Q): CB 28.742 28.742 28.645 0.097 RESID 19 (Q): H 7.173 7.173 7.770 -0.597 RESID 20 (Y): N 116.340 116.340 116.191 0.149 RESID 20 (Y): HA 4.633 4.633 4.643 -0.010 RESID 20 (Y): CA 58.801 58.801 59.293 -0.492 RESID 20 (Y): CB 38.974 38.974 39.809 -0.835 RESID 20 (Y): H 7.442 7.442 8.333 -0.891 RESID 21 (S): N 123.873 123.873 115.100 8.773 RESID 21 (S): HA 4.933 4.933 5.099 -0.166 RESID 21 (S): CA 54.779 54.779 54.562 0.217 RESID 21 (S): CB 63.040 63.040 63.956 -0.916 RESID 21 (S): H 8.372 8.372 8.602 -0.230 RESID 22 (P): HA 4.243 4.243 4.594 -0.351 RESID 22 (P): CA 65.637 65.637 64.116 1.521 RESID 22 (P): CB 31.840 31.840 32.239 -0.399 RESID 23 (K): N 121.196 121.196 119.003 2.193 RESID 23 (K): HA 4.126 4.126 4.059 0.067 RESID 23 (K): CA 59.531 59.531 58.641 0.890 RESID 23 (K): CB 31.668 31.668 31.162 0.506 RESID 23 (K): H 8.225 8.225 8.813 -0.588 RESID 24 (Y): N 120.716 120.716 113.960 6.756 RESID 24 (Y): HA 4.324 4.324 4.771 -0.447 RESID 24 (Y): CA 55.347 55.347 58.776 -3.429 RESID 24 (Y): CB 39.369 39.369 39.016 0.353 RESID 24 (Y): H 8.318 8.318 7.593 0.725 RESID 25 (M): N 117.494 117.494 118.531 -1.037 RESID 25 (M): HA 4.344 4.344 4.720 -0.376 RESID 25 (M): CA 56.843 56.843 55.670 1.173 RESID 25 (M): CB 31.620 31.620 32.733 -1.113 RESID 25 (M): H 8.636 8.636 7.720 0.916 RESID 26 (G): N 104.942 104.942 106.373 -1.431 RESID 26 (G): CA 45.915 45.915 47.280 -1.365 RESID 26 (G): H 8.290 8.290 8.288 0.002 RESID 27 (H): N 115.046 115.046 117.412 -2.366 RESID 27 (H): HA 4.566 4.566 4.486 0.080 RESID 27 (H): CA 56.626 56.626 57.345 -0.719 RESID 27 (H): CB 29.875 29.875 30.066 -0.191 RESID 27 (H): H 7.206 7.206 8.424 -1.218 RESID 28 (Y): N 114.431 114.431 116.090 -1.659 RESID 28 (Y): HA 4.311 4.311 4.656 -0.345 RESID 28 (Y): CA 61.449 61.449 60.130 1.319 RESID 28 (Y): CB 40.662 40.662 42.358 -1.696 RESID 28 (Y): H 8.199 8.199 7.770 0.429 RESID 29 (C): N 119.776 119.776 119.830 -0.054 RESID 29 (C): HA 6.006 6.006 4.880 1.126 RESID 29 (C): CA 51.384 51.384 58.256 -6.872 RESID 29 (C): CB 37.055 37.055 27.682 9.373 RESID 29 (C): H 8.466 8.466 9.125 -0.659 RESID 30 (K): N 119.011 119.011 125.453 -6.442 RESID 30 (K): HA 3.594 3.594 4.253 -0.659 RESID 30 (K): CA 61.244 61.244 58.524 2.720 RESID 30 (K): CB 34.240 34.240 32.654 1.586 RESID 30 (K): H 8.872 8.872 8.716 0.156 RESID 31 (K): N 117.963 117.963 120.308 -2.345 RESID 31 (K): HA 4.028 4.028 3.918 0.110 RESID 31 (K): CA 58.969 58.969 59.259 -0.290 RESID 31 (K): CB 32.325 32.325 31.702 0.623 RESID 31 (K): H 7.183 7.183 8.439 -1.256 RESID 32 (A): N 129.495 129.495 119.679 9.816 RESID 32 (A): HA 4.114 4.114 4.302 -0.188 RESID 32 (A): CA 55.145 55.145 53.294 1.851 RESID 32 (A): CB 18.092 18.092 18.648 -0.555 RESID 32 (A): H 11.370 11.370 8.301 3.069 RESID 33 (C): N 109.017 109.017 115.547 -6.530 RESID 33 (C): HA 4.895 4.895 4.589 0.306 RESID 33 (C): CA 54.274 54.274 58.437 -4.163 RESID 33 (C): CB 37.793 37.793 30.632 7.161 RESID 33 (C): H 7.904 7.904 7.344 0.560 RESID 34 (G): N 110.854 110.854 109.378 1.476 RESID 34 (G): CA 47.128 47.128 46.160 0.968 RESID 34 (G): H 8.130 8.130 8.668 -0.538 RESID 35 (L): N 118.448 118.448 119.909 -1.461 RESID 35 (L): HA 4.498 4.498 4.237 0.261 RESID 35 (L): CA 54.259 54.259 56.148 -1.889 RESID 35 (L): CB 41.868 41.868 42.099 -0.231 RESID 35 (L): H 8.601 8.601 7.611 0.990 N HA C CA CB H RESID 3 (E): 2.702 0.346 ----- 0.900 -0.128 -0.034 RESID 4 (D): 1.473 0.456 ----- 0.522 2.327 0.172 RESID 5 (L): -1.815 0.276 ----- -0.323 0.686 1.233 RESID 6 (N): 0.139 0.113 ----- 0.831 2.293 -0.197 RESID 7 (A): 3.209 0.155 ----- -0.104 -0.056 0.440 RESID 8 (H): 0.286 0.019 ----- 7.224 -2.929 1.599 RESID 9 (C): -2.590 0.620 ----- -3.435 10.044 -0.204 RESID 10 (E): 1.775 0.170 ----- 0.843 -1.102 0.469 RESID 11 (M): 2.224 -0.116 ----- -0.035 -0.513 0.026 RESID 12 (W): 0.708 0.432 ----- 1.626 0.568 0.449 RESID 13 (Q): 3.809 0.088 ----- 0.607 -0.850 0.449 RESID 14 (Q): -6.439 -0.171 ----- 0.558 -0.214 0.002 RESID 15 (L): -0.853 -0.117 ----- -0.039 1.021 0.079 RESID 16 (G): 0.118 ----- ----- 0.807 ----- -0.200 RESID 17 (H): -3.940 -0.052 ----- -1.465 -0.277 -0.532 RESID 18 (C): 3.855 -0.428 ----- -2.135 11.359 1.089 RESID 19 (Q): -4.613 0.262 ----- -0.920 0.097 -0.597 RESID 20 (Y): 0.149 -0.010 ----- -0.492 -0.835 -0.891 RESID 21 (S): 8.773 -0.166 ----- 0.217 -0.916 -0.230 RESID 22 (P): ----- -0.351 ----- 1.521 -0.399 ----- RESID 23 (K): 2.193 0.067 ----- 0.890 0.506 -0.588 RESID 24 (Y): 6.756 -0.447 ----- -3.429 0.353 0.725 RESID 25 (M): -1.037 -0.376 ----- 1.173 -1.113 0.916 RESID 26 (G): -1.431 ----- ----- -1.365 ----- 0.002 RESID 27 (H): -2.366 0.080 ----- -0.719 -0.191 -1.218 RESID 28 (Y): -1.659 -0.345 ----- 1.319 -1.696 0.429 RESID 29 (C): -0.054 1.126 ----- -6.872 9.373 -0.659 RESID 30 (K): -6.442 -0.659 ----- 2.720 1.586 0.156 RESID 31 (K): -2.345 0.110 ----- -0.290 0.623 -1.256 RESID 32 (A): 9.816 -0.188 ----- 1.851 -0.555 3.069 RESID 33 (C): -6.530 0.306 ----- -4.163 7.161 0.560 RESID 34 (G): 1.476 ----- ----- 0.968 ----- -0.538 RESID 35 (L): -1.461 0.261 ----- -1.889 -0.231 0.990 DATA CS_STAT_INFO N RMS: 3.828 ppm Count: 33 Average Difference: -0.261 +/- 3.878 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 34 Average Difference: -0.072 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.327 ppm Count: 33 Average Difference: 0.094 +/- 2.361 ppm DATA CS_STAT_INFO CB RMS: 4.164 ppm Count: 31 Average Difference: -1.536 +/- 3.934 ppm DATA CS_STAT_INFO HN RMS: 0.860 ppm Count: 33 Average Difference: -0.189 +/- 0.852 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 121.781 4.596 RESID 2 (C): CB 38.890 38.890 28.634 10.256 RESID 2 (C): H 9.029 9.029 8.528 0.501 RESID 3 (E): N 124.885 124.885 122.641 2.244 RESID 3 (E): HA 4.706 4.706 4.345 0.361 RESID 3 (E): CA 55.882 55.882 55.100 0.782 RESID 3 (E): CB 32.564 32.564 32.331 0.233 RESID 3 (E): H 8.376 8.376 8.332 0.044 RESID 4 (D): N 121.930 121.930 119.891 2.039 RESID 4 (D): HA 5.148 5.148 4.661 0.487 RESID 4 (D): CA 55.056 55.056 54.651 0.405 RESID 4 (D): CB 43.228 43.228 40.897 2.331 RESID 4 (D): H 8.876 8.876 8.693 0.183 RESID 5 (L): N 119.092 119.092 121.109 -2.017 RESID 5 (L): HA 4.700 4.700 4.424 0.276 RESID 5 (L): CA 54.430 54.430 54.760 -0.329 RESID 5 (L): CB 43.361 43.361 42.663 0.698 RESID 5 (L): H 9.373 9.373 8.112 1.261 RESID 6 (N): N 117.782 117.782 117.652 0.130 RESID 6 (N): HA 4.918 4.918 4.815 0.103 RESID 6 (N): CA 53.017 53.017 52.200 0.817 RESID 6 (N): CB 42.915 42.915 40.681 2.234 RESID 6 (N): H 7.398 7.398 7.608 -0.210 RESID 7 (A): N 130.815 130.815 127.388 3.427 RESID 7 (A): HA 4.152 4.152 4.034 0.118 RESID 7 (A): CA 54.108 54.108 54.176 -0.068 RESID 7 (A): CB 18.370 18.370 18.465 -0.095 RESID 7 (A): H 9.016 9.016 8.561 0.455 RESID 8 (H): N 114.507 114.507 114.192 0.315 RESID 8 (H): HA 4.335 4.335 4.319 0.016 RESID 8 (H): CA 62.017 62.017 54.752 7.265 RESID 8 (H): CB 25.596 25.596 28.466 -2.870 RESID 8 (H): H 9.346 9.346 7.748 1.598 RESID 9 (C): N 116.419 116.419 119.089 -2.670 RESID 9 (C): HA 4.434 4.434 3.845 0.589 RESID 9 (C): CA 59.789 59.789 63.252 -3.463 RESID 9 (C): CB 36.932 36.932 26.879 10.053 RESID 9 (C): H 7.505 7.505 7.638 -0.133 RESID 10 (E): N 119.951 119.951 118.144 1.807 RESID 10 (E): HA 4.082 4.082 3.917 0.165 RESID 10 (E): CA 60.177 60.177 59.328 0.849 RESID 10 (E): CB 28.147 28.147 29.256 -1.109 RESID 10 (E): H 8.848 8.848 8.382 0.466 RESID 11 (M): N 121.293 121.293 119.187 2.106 RESID 11 (M): HA 4.107 4.107 4.075 0.032 RESID 11 (M): CA 58.574 58.574 58.626 -0.052 RESID 11 (M): CB 31.841 31.841 32.358 -0.517 RESID 11 (M): H 7.920 7.920 7.857 0.063 RESID 12 (W): N 118.764 118.764 117.878 0.886 RESID 12 (W): HA 4.245 4.245 3.904 0.341 RESID 12 (W): CA 58.110 58.110 56.522 1.588 RESID 12 (W): CB 28.680 28.680 28.061 0.619 RESID 12 (W): H 8.383 8.383 7.974 0.409 RESID 13 (Q): N 123.583 123.583 119.826 3.757 RESID 13 (Q): HA 4.235 4.235 4.149 0.086 RESID 13 (Q): CA 59.211 59.211 58.611 0.600 RESID 13 (Q): CB 26.889 26.889 27.762 -0.873 RESID 13 (Q): H 9.051 9.051 8.521 0.530 RESID 14 (Q): N 114.111 114.111 120.399 -6.288 RESID 14 (Q): HA 3.975 3.975 4.158 -0.183 RESID 14 (Q): CA 58.935 58.935 58.344 0.591 RESID 14 (Q): CB 27.999 27.999 28.269 -0.270 RESID 14 (Q): H 8.359 8.359 8.376 -0.017 RESID 15 (L): N 117.658 117.658 118.542 -0.884 RESID 15 (L): HA 4.471 4.471 4.613 -0.142 RESID 15 (L): CA 54.794 54.794 54.800 -0.006 RESID 15 (L): CB 43.107 43.107 42.186 0.921 RESID 15 (L): H 7.553 7.553 7.439 0.114 RESID 16 (G): N 106.380 106.380 106.336 0.044 RESID 16 (G): CA 46.260 46.260 45.385 0.875 RESID 16 (G): H 7.859 7.859 8.063 -0.204 RESID 17 (H): N 116.016 116.016 119.740 -3.724 RESID 17 (H): HA 4.233 4.233 4.322 -0.089 RESID 17 (H): CA 58.912 58.912 60.377 -1.465 RESID 17 (H): CB 29.782 29.782 30.116 -0.334 RESID 17 (H): H 8.606 8.606 9.067 -0.461 RESID 18 (C): N 119.185 119.185 115.335 3.850 RESID 18 (C): HA 4.020 4.020 4.409 -0.389 RESID 18 (C): CA 59.405 59.405 61.590 -2.186 RESID 18 (C): CB 37.937 37.937 26.547 11.390 RESID 18 (C): H 9.681 9.681 8.569 1.112 RESID 19 (Q): N 114.091 114.091 118.598 -4.507 RESID 19 (Q): HA 4.284 4.284 4.007 0.277 RESID 19 (Q): CA 57.548 57.548 58.471 -0.923 RESID 19 (Q): CB 28.742 28.742 28.594 0.148 RESID 19 (Q): H 7.173 7.173 7.730 -0.557 RESID 20 (Y): N 116.340 116.340 115.874 0.466 RESID 20 (Y): HA 4.633 4.633 4.624 0.009 RESID 20 (Y): CA 58.801 58.801 59.270 -0.469 RESID 20 (Y): CB 38.974 38.974 39.698 -0.724 RESID 20 (Y): H 7.442 7.442 8.261 -0.819 RESID 21 (S): N 123.873 123.873 113.997 9.876 RESID 21 (S): HA 4.933 4.933 5.072 -0.139 RESID 21 (S): CA 54.779 54.779 54.669 0.110 RESID 21 (S): CB 63.040 63.040 63.859 -0.819 RESID 21 (S): H 8.372 8.372 8.484 -0.112 RESID 22 (P): HA 4.243 4.243 4.551 -0.308 RESID 22 (P): CA 65.637 65.637 63.941 1.696 RESID 22 (P): CB 31.840 31.840 32.361 -0.521 RESID 23 (K): N 121.196 121.196 118.837 2.359 RESID 23 (K): HA 4.126 4.126 3.983 0.143 RESID 23 (K): CA 59.531 59.531 59.104 0.427 RESID 23 (K): CB 31.668 31.668 31.591 0.077 RESID 23 (K): H 8.225 8.225 8.617 -0.392 RESID 24 (Y): N 120.716 120.716 113.850 6.866 RESID 24 (Y): HA 4.324 4.324 4.788 -0.464 RESID 24 (Y): CA 55.347 55.347 59.062 -3.715 RESID 24 (Y): CB 39.369 39.369 39.044 0.325 RESID 24 (Y): H 8.318 8.318 7.450 0.868 RESID 25 (M): N 117.494 117.494 119.486 -1.992 RESID 25 (M): HA 4.344 4.344 4.633 -0.289 RESID 25 (M): CA 56.843 56.843 56.185 0.657 RESID 25 (M): CB 31.620 31.620 32.207 -0.587 RESID 25 (M): H 8.636 8.636 7.703 0.933 RESID 26 (G): N 104.942 104.942 105.968 -1.026 RESID 26 (G): CA 45.915 45.915 47.408 -1.493 RESID 26 (G): H 8.290 8.290 8.203 0.087 RESID 27 (H): N 115.046 115.046 117.651 -2.605 RESID 27 (H): HA 4.566 4.566 4.545 0.021 RESID 27 (H): CA 56.626 56.626 56.940 -0.314 RESID 27 (H): CB 29.875 29.875 30.103 -0.228 RESID 27 (H): H 7.206 7.206 8.336 -1.130 RESID 28 (Y): N 114.431 114.431 116.355 -1.924 RESID 28 (Y): HA 4.311 4.311 4.678 -0.367 RESID 28 (Y): CA 61.449 61.449 60.136 1.313 RESID 28 (Y): CB 40.662 40.662 42.354 -1.692 RESID 28 (Y): H 8.199 8.199 7.727 0.472 RESID 29 (C): N 119.776 119.776 119.862 -0.086 RESID 29 (C): HA 6.006 6.006 4.869 1.137 RESID 29 (C): CA 51.384 51.384 58.364 -6.979 RESID 29 (C): CB 37.055 37.055 27.540 9.515 RESID 29 (C): H 8.466 8.466 9.002 -0.536 RESID 30 (K): N 119.011 119.011 125.447 -6.436 RESID 30 (K): HA 3.594 3.594 4.252 -0.658 RESID 30 (K): CA 61.244 61.244 58.470 2.774 RESID 30 (K): CB 34.240 34.240 32.669 1.571 RESID 30 (K): H 8.872 8.872 8.682 0.190 RESID 31 (K): N 117.963 117.963 120.157 -2.194 RESID 31 (K): HA 4.028 4.028 3.895 0.133 RESID 31 (K): CA 58.969 58.969 59.375 -0.406 RESID 31 (K): CB 32.325 32.325 31.655 0.670 RESID 31 (K): H 7.183 7.183 8.434 -1.251 RESID 32 (A): N 129.495 129.495 119.591 9.904 RESID 32 (A): HA 4.114 4.114 4.277 -0.163 RESID 32 (A): CA 55.145 55.145 53.317 1.828 RESID 32 (A): CB 18.092 18.092 18.575 -0.483 RESID 32 (A): H 11.370 11.370 8.296 3.074 RESID 33 (C): N 109.017 109.017 115.724 -6.707 RESID 33 (C): HA 4.895 4.895 4.677 0.218 RESID 33 (C): CA 54.274 54.274 57.997 -3.723 RESID 33 (C): CB 37.793 37.793 30.422 7.371 RESID 33 (C): H 7.904 7.904 7.432 0.472 RESID 34 (G): N 110.854 110.854 109.806 1.048 RESID 34 (G): CA 47.128 47.128 46.564 0.564 RESID 34 (G): H 8.130 8.130 8.717 -0.587 RESID 35 (L): N 118.448 118.448 119.411 -0.963 RESID 35 (L): HA 4.498 4.498 4.268 0.230 RESID 35 (L): CA 54.259 54.259 55.956 -1.697 RESID 35 (L): CB 41.868 41.868 42.057 -0.189 RESID 35 (L): H 8.601 8.601 7.511 1.090 N HA C CA CB H RESID 3 (E): 2.244 0.361 ----- 0.782 0.233 0.044 RESID 4 (D): 2.039 0.487 ----- 0.405 2.331 0.183 RESID 5 (L): -2.017 0.276 ----- -0.329 0.698 1.261 RESID 6 (N): 0.130 0.103 ----- 0.817 2.234 -0.210 RESID 7 (A): 3.427 0.118 ----- -0.068 -0.095 0.455 RESID 8 (H): 0.315 0.016 ----- 7.265 -2.870 1.598 RESID 9 (C): -2.670 0.589 ----- -3.463 10.053 -0.133 RESID 10 (E): 1.807 0.165 ----- 0.849 -1.109 0.466 RESID 11 (M): 2.106 0.032 ----- -0.052 -0.517 0.063 RESID 12 (W): 0.886 0.341 ----- 1.588 0.619 0.409 RESID 13 (Q): 3.757 0.086 ----- 0.600 -0.873 0.530 RESID 14 (Q): -6.288 -0.183 ----- 0.591 -0.270 -0.017 RESID 15 (L): -0.884 -0.142 ----- -0.006 0.921 0.114 RESID 16 (G): 0.044 ----- ----- 0.875 ----- -0.204 RESID 17 (H): -3.724 -0.089 ----- -1.465 -0.334 -0.461 RESID 18 (C): 3.850 -0.389 ----- -2.186 11.390 1.112 RESID 19 (Q): -4.507 0.277 ----- -0.923 0.148 -0.557 RESID 20 (Y): 0.466 0.009 ----- -0.469 -0.724 -0.819 RESID 21 (S): 9.876 -0.139 ----- 0.110 -0.819 -0.112 RESID 22 (P): ----- -0.308 ----- 1.696 -0.521 ----- RESID 23 (K): 2.359 0.143 ----- 0.427 0.077 -0.392 RESID 24 (Y): 6.866 -0.464 ----- -3.715 0.325 0.868 RESID 25 (M): -1.992 -0.289 ----- 0.657 -0.587 0.933 RESID 26 (G): -1.026 ----- ----- -1.493 ----- 0.087 RESID 27 (H): -2.605 0.021 ----- -0.314 -0.228 -1.130 RESID 28 (Y): -1.924 -0.367 ----- 1.313 -1.692 0.472 RESID 29 (C): -0.086 1.137 ----- -6.979 9.515 -0.536 RESID 30 (K): -6.436 -0.658 ----- 2.774 1.571 0.190 RESID 31 (K): -2.194 0.133 ----- -0.406 0.670 -1.251 RESID 32 (A): 9.904 -0.163 ----- 1.828 -0.483 3.074 RESID 33 (C): -6.707 0.218 ----- -3.723 7.371 0.472 RESID 34 (G): 1.048 ----- ----- 0.564 ----- -0.587 RESID 35 (L): -0.963 0.230 ----- -1.697 -0.189 1.090 DATA CS_STAT_INFO N RMS: 3.980 ppm Count: 33 Average Difference: -0.354 +/- 4.025 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 34 Average Difference: -0.080 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.318 ppm Count: 33 Average Difference: 0.126 +/- 2.351 ppm DATA CS_STAT_INFO CB RMS: 4.063 ppm Count: 31 Average Difference: -1.519 +/- 3.831 ppm DATA CS_STAT_INFO HN RMS: 0.857 ppm Count: 33 Average Difference: -0.228 +/- 0.839 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.013 3.364 RESID 2 (C): CB 38.890 38.890 27.389 11.501 RESID 2 (C): H 9.029 9.029 8.407 0.622 RESID 3 (E): N 124.885 124.885 122.286 2.599 RESID 3 (E): HA 4.706 4.706 4.363 0.343 RESID 3 (E): CA 55.882 55.882 54.969 0.913 RESID 3 (E): CB 32.564 32.564 32.626 -0.062 RESID 3 (E): H 8.376 8.376 8.441 -0.065 RESID 4 (D): N 121.930 121.930 120.688 1.242 RESID 4 (D): HA 5.148 5.148 4.609 0.539 RESID 4 (D): CA 55.056 55.056 54.436 0.620 RESID 4 (D): CB 43.228 43.228 40.639 2.589 RESID 4 (D): H 8.876 8.876 8.701 0.175 RESID 5 (L): N 119.092 119.092 122.074 -2.982 RESID 5 (L): HA 4.700 4.700 4.370 0.330 RESID 5 (L): CA 54.430 54.430 55.135 -0.705 RESID 5 (L): CB 43.361 43.361 42.555 0.806 RESID 5 (L): H 9.373 9.373 8.546 0.827 RESID 6 (N): N 117.782 117.782 117.898 -0.116 RESID 6 (N): HA 4.918 4.918 4.895 0.023 RESID 6 (N): CA 53.017 53.017 52.549 0.468 RESID 6 (N): CB 42.915 42.915 40.991 1.924 RESID 6 (N): H 7.398 7.398 7.611 -0.213 RESID 7 (A): N 130.815 130.815 127.493 3.322 RESID 7 (A): HA 4.152 4.152 4.101 0.051 RESID 7 (A): CA 54.108 54.108 53.724 0.384 RESID 7 (A): CB 18.370 18.370 18.700 -0.330 RESID 7 (A): H 9.016 9.016 8.844 0.172 RESID 8 (H): N 114.507 114.507 113.887 0.620 RESID 8 (H): HA 4.335 4.335 4.424 -0.089 RESID 8 (H): CA 62.017 62.017 56.054 5.963 RESID 8 (H): CB 25.596 25.596 28.982 -3.386 RESID 8 (H): H 9.346 9.346 8.406 0.940 RESID 9 (C): N 116.419 116.419 119.261 -2.842 RESID 9 (C): HA 4.434 4.434 3.848 0.586 RESID 9 (C): CA 59.789 59.789 63.356 -3.567 RESID 9 (C): CB 36.932 36.932 26.669 10.263 RESID 9 (C): H 7.505 7.505 7.539 -0.034 RESID 10 (E): N 119.951 119.951 118.908 1.043 RESID 10 (E): HA 4.082 4.082 3.920 0.162 RESID 10 (E): CA 60.177 60.177 59.810 0.367 RESID 10 (E): CB 28.147 28.147 29.324 -1.177 RESID 10 (E): H 8.848 8.848 8.410 0.438 RESID 11 (M): N 121.293 121.293 116.986 4.307 RESID 11 (M): HA 4.107 4.107 4.305 -0.198 RESID 11 (M): CA 58.574 58.574 58.009 0.565 RESID 11 (M): CB 31.841 31.841 31.221 0.620 RESID 11 (M): H 7.920 7.920 7.987 -0.067 RESID 12 (W): N 118.764 118.764 118.897 -0.133 RESID 12 (W): HA 4.245 4.245 3.922 0.323 RESID 12 (W): CA 58.110 58.110 56.262 1.848 RESID 12 (W): CB 28.680 28.680 27.834 0.847 RESID 12 (W): H 8.383 8.383 8.071 0.312 RESID 13 (Q): N 123.583 123.583 119.807 3.776 RESID 13 (Q): HA 4.235 4.235 4.165 0.070 RESID 13 (Q): CA 59.211 59.211 58.612 0.599 RESID 13 (Q): CB 26.889 26.889 27.845 -0.956 RESID 13 (Q): H 9.051 9.051 8.876 0.175 RESID 14 (Q): N 114.111 114.111 120.530 -6.419 RESID 14 (Q): HA 3.975 3.975 4.162 -0.187 RESID 14 (Q): CA 58.935 58.935 58.366 0.569 RESID 14 (Q): CB 27.999 27.999 28.252 -0.253 RESID 14 (Q): H 8.359 8.359 8.430 -0.071 RESID 15 (L): N 117.658 117.658 118.540 -0.882 RESID 15 (L): HA 4.471 4.471 4.584 -0.113 RESID 15 (L): CA 54.794 54.794 54.813 -0.019 RESID 15 (L): CB 43.107 43.107 42.066 1.041 RESID 15 (L): H 7.553 7.553 7.453 0.100 RESID 16 (G): N 106.380 106.380 106.364 0.016 RESID 16 (G): CA 46.260 46.260 45.556 0.704 RESID 16 (G): H 7.859 7.859 8.000 -0.141 RESID 17 (H): N 116.016 116.016 119.935 -3.919 RESID 17 (H): HA 4.233 4.233 4.259 -0.026 RESID 17 (H): CA 58.912 58.912 60.301 -1.389 RESID 17 (H): CB 29.782 29.782 30.025 -0.243 RESID 17 (H): H 8.606 8.606 9.065 -0.459 RESID 18 (C): N 119.185 119.185 116.432 2.753 RESID 18 (C): HA 4.020 4.020 4.498 -0.478 RESID 18 (C): CA 59.405 59.405 61.652 -2.247 RESID 18 (C): CB 37.937 37.937 26.651 11.286 RESID 18 (C): H 9.681 9.681 8.699 0.982 RESID 19 (Q): N 114.091 114.091 118.754 -4.663 RESID 19 (Q): HA 4.284 4.284 4.048 0.236 RESID 19 (Q): CA 57.548 57.548 58.410 -0.862 RESID 19 (Q): CB 28.742 28.742 28.747 -0.005 RESID 19 (Q): H 7.173 7.173 7.865 -0.692 RESID 20 (Y): N 116.340 116.340 115.403 0.937 RESID 20 (Y): HA 4.633 4.633 4.639 -0.006 RESID 20 (Y): CA 58.801 58.801 59.388 -0.587 RESID 20 (Y): CB 38.974 38.974 39.959 -0.985 RESID 20 (Y): H 7.442 7.442 8.390 -0.948 RESID 21 (S): N 123.873 123.873 114.312 9.561 RESID 21 (S): HA 4.933 4.933 5.064 -0.131 RESID 21 (S): CA 54.779 54.779 54.828 -0.049 RESID 21 (S): CB 63.040 63.040 63.549 -0.509 RESID 21 (S): H 8.372 8.372 8.549 -0.177 RESID 22 (P): HA 4.243 4.243 4.578 -0.335 RESID 22 (P): CA 65.637 65.637 64.006 1.631 RESID 22 (P): CB 31.840 31.840 32.221 -0.382 RESID 23 (K): N 121.196 121.196 119.406 1.790 RESID 23 (K): HA 4.126 4.126 3.986 0.140 RESID 23 (K): CA 59.531 59.531 58.910 0.620 RESID 23 (K): CB 31.668 31.668 31.809 -0.141 RESID 23 (K): H 8.225 8.225 8.541 -0.316 RESID 24 (Y): N 120.716 120.716 113.939 6.777 RESID 24 (Y): HA 4.324 4.324 4.782 -0.458 RESID 24 (Y): CA 55.347 55.347 58.977 -3.630 RESID 24 (Y): CB 39.369 39.369 39.175 0.194 RESID 24 (Y): H 8.318 8.318 7.519 0.799 RESID 25 (M): N 117.494 117.494 118.584 -1.090 RESID 25 (M): HA 4.344 4.344 4.749 -0.405 RESID 25 (M): CA 56.843 56.843 55.800 1.042 RESID 25 (M): CB 31.620 31.620 32.734 -1.114 RESID 25 (M): H 8.636 8.636 7.709 0.927 RESID 26 (G): N 104.942 104.942 106.354 -1.412 RESID 26 (G): CA 45.915 45.915 47.288 -1.373 RESID 26 (G): H 8.290 8.290 8.263 0.027 RESID 27 (H): N 115.046 115.046 117.453 -2.407 RESID 27 (H): HA 4.566 4.566 4.534 0.032 RESID 27 (H): CA 56.626 56.626 57.386 -0.760 RESID 27 (H): CB 29.875 29.875 30.199 -0.324 RESID 27 (H): H 7.206 7.206 8.509 -1.303 RESID 28 (Y): N 114.431 114.431 116.123 -1.692 RESID 28 (Y): HA 4.311 4.311 4.687 -0.376 RESID 28 (Y): CA 61.449 61.449 60.158 1.290 RESID 28 (Y): CB 40.662 40.662 42.423 -1.761 RESID 28 (Y): H 8.199 8.199 7.752 0.447 RESID 29 (C): N 119.776 119.776 119.258 0.518 RESID 29 (C): HA 6.006 6.006 4.813 1.193 RESID 29 (C): CA 51.384 51.384 57.943 -6.559 RESID 29 (C): CB 37.055 37.055 27.363 9.692 RESID 29 (C): H 8.466 8.466 9.145 -0.679 RESID 30 (K): N 119.011 119.011 125.482 -6.471 RESID 30 (K): HA 3.594 3.594 4.261 -0.667 RESID 30 (K): CA 61.244 61.244 58.466 2.778 RESID 30 (K): CB 34.240 34.240 32.740 1.500 RESID 30 (K): H 8.872 8.872 7.948 0.924 RESID 31 (K): N 117.963 117.963 120.222 -2.259 RESID 31 (K): HA 4.028 4.028 3.893 0.135 RESID 31 (K): CA 58.969 58.969 59.346 -0.377 RESID 31 (K): CB 32.325 32.325 31.655 0.670 RESID 31 (K): H 7.183 7.183 8.457 -1.274 RESID 32 (A): N 129.495 129.495 119.467 10.028 RESID 32 (A): HA 4.114 4.114 4.237 -0.123 RESID 32 (A): CA 55.145 55.145 53.745 1.400 RESID 32 (A): CB 18.092 18.092 18.610 -0.519 RESID 32 (A): H 11.370 11.370 8.303 3.067 RESID 33 (C): N 109.017 109.017 115.264 -6.247 RESID 33 (C): HA 4.895 4.895 4.634 0.261 RESID 33 (C): CA 54.274 54.274 58.044 -3.770 RESID 33 (C): CB 37.793 37.793 30.242 7.551 RESID 33 (C): H 7.904 7.904 7.151 0.753 RESID 34 (G): N 110.854 110.854 110.401 0.453 RESID 34 (G): CA 47.128 47.128 46.079 1.049 RESID 34 (G): H 8.130 8.130 8.786 -0.656 RESID 35 (L): N 118.448 118.448 119.002 -0.554 RESID 35 (L): HA 4.498 4.498 4.544 -0.046 RESID 35 (L): CA 54.259 54.259 55.584 -1.325 RESID 35 (L): CB 41.868 41.868 42.919 -1.051 RESID 35 (L): H 8.601 8.601 7.834 0.767 N HA C CA CB H RESID 3 (E): 2.599 0.343 ----- 0.913 -0.062 -0.065 RESID 4 (D): 1.242 0.539 ----- 0.620 2.589 0.175 RESID 5 (L): -2.982 0.330 ----- -0.705 0.806 0.827 RESID 6 (N): -0.116 0.023 ----- 0.468 1.924 -0.213 RESID 7 (A): 3.322 0.051 ----- 0.384 -0.330 0.172 RESID 8 (H): 0.620 -0.089 ----- 5.963 -3.386 0.940 RESID 9 (C): -2.842 0.586 ----- -3.567 10.263 -0.034 RESID 10 (E): 1.043 0.162 ----- 0.367 -1.177 0.438 RESID 11 (M): 4.307 -0.198 ----- 0.565 0.620 -0.067 RESID 12 (W): -0.133 0.323 ----- 1.848 0.847 0.312 RESID 13 (Q): 3.776 0.070 ----- 0.599 -0.956 0.175 RESID 14 (Q): -6.419 -0.187 ----- 0.569 -0.253 -0.071 RESID 15 (L): -0.882 -0.113 ----- -0.019 1.041 0.100 RESID 16 (G): 0.016 ----- ----- 0.704 ----- -0.141 RESID 17 (H): -3.919 -0.026 ----- -1.389 -0.243 -0.459 RESID 18 (C): 2.753 -0.478 ----- -2.247 11.286 0.982 RESID 19 (Q): -4.663 0.236 ----- -0.862 -0.005 -0.692 RESID 20 (Y): 0.937 -0.006 ----- -0.587 -0.985 -0.948 RESID 21 (S): 9.561 -0.131 ----- -0.049 -0.509 -0.177 RESID 22 (P): ----- -0.335 ----- 1.631 -0.382 ----- RESID 23 (K): 1.790 0.140 ----- 0.620 -0.141 -0.316 RESID 24 (Y): 6.777 -0.458 ----- -3.630 0.194 0.799 RESID 25 (M): -1.090 -0.405 ----- 1.042 -1.114 0.927 RESID 26 (G): -1.412 ----- ----- -1.373 ----- 0.027 RESID 27 (H): -2.407 0.032 ----- -0.760 -0.324 -1.303 RESID 28 (Y): -1.692 -0.376 ----- 1.290 -1.761 0.447 RESID 29 (C): 0.518 1.193 ----- -6.559 9.692 -0.679 RESID 30 (K): -6.471 -0.667 ----- 2.778 1.500 0.924 RESID 31 (K): -2.259 0.135 ----- -0.377 0.670 -1.274 RESID 32 (A): 10.028 -0.123 ----- 1.400 -0.519 3.067 RESID 33 (C): -6.247 0.261 ----- -3.770 7.551 0.753 RESID 34 (G): 0.453 ----- ----- 1.049 ----- -0.656 RESID 35 (L): -0.554 -0.046 ----- -1.325 -1.051 0.767 DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 33 Average Difference: -0.273 +/- 3.979 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 34 Average Difference: -0.045 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.166 ppm Count: 33 Average Difference: 0.134 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 4.224 ppm Count: 31 Average Difference: -1.525 +/- 4.004 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 33 Average Difference: -0.162 +/- 0.821 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 121.256 5.121 RESID 2 (C): CB 38.890 38.890 27.072 11.818 RESID 2 (C): H 9.029 9.029 8.389 0.640 RESID 3 (E): N 124.885 124.885 123.182 1.703 RESID 3 (E): HA 4.706 4.706 4.313 0.393 RESID 3 (E): CA 55.882 55.882 55.009 0.873 RESID 3 (E): CB 32.564 32.564 32.514 0.050 RESID 3 (E): H 8.376 8.376 8.377 -0.001 RESID 4 (D): N 121.930 121.930 120.002 1.928 RESID 4 (D): HA 5.148 5.148 4.669 0.479 RESID 4 (D): CA 55.056 55.056 54.378 0.678 RESID 4 (D): CB 43.228 43.228 40.313 2.914 RESID 4 (D): H 8.876 8.876 8.494 0.382 RESID 5 (L): N 119.092 119.092 123.214 -4.122 RESID 5 (L): HA 4.700 4.700 4.164 0.536 RESID 5 (L): CA 54.430 54.430 56.812 -2.382 RESID 5 (L): CB 43.361 43.361 42.186 1.175 RESID 5 (L): H 9.373 9.373 8.910 0.463 RESID 6 (N): N 117.782 117.782 116.376 1.406 RESID 6 (N): HA 4.918 4.918 4.818 0.100 RESID 6 (N): CA 53.017 53.017 52.552 0.465 RESID 6 (N): CB 42.915 42.915 40.622 2.293 RESID 6 (N): H 7.398 7.398 7.578 -0.180 RESID 7 (A): N 130.815 130.815 126.394 4.421 RESID 7 (A): HA 4.152 4.152 4.097 0.055 RESID 7 (A): CA 54.108 54.108 54.049 0.059 RESID 7 (A): CB 18.370 18.370 18.548 -0.178 RESID 7 (A): H 9.016 9.016 8.583 0.433 RESID 8 (H): N 114.507 114.507 115.068 -0.561 RESID 8 (H): HA 4.335 4.335 4.258 0.077 RESID 8 (H): CA 62.017 62.017 55.324 6.693 RESID 8 (H): CB 25.596 25.596 28.646 -3.050 RESID 8 (H): H 9.346 9.346 7.874 1.472 RESID 9 (C): N 116.419 116.419 119.059 -2.640 RESID 9 (C): HA 4.434 4.434 3.870 0.564 RESID 9 (C): CA 59.789 59.789 63.177 -3.388 RESID 9 (C): CB 36.932 36.932 26.377 10.555 RESID 9 (C): H 7.505 7.505 7.610 -0.105 RESID 10 (E): N 119.951 119.951 119.147 0.804 RESID 10 (E): HA 4.082 4.082 3.928 0.154 RESID 10 (E): CA 60.177 60.177 59.610 0.567 RESID 10 (E): CB 28.147 28.147 29.276 -1.129 RESID 10 (E): H 8.848 8.848 8.205 0.643 RESID 11 (M): N 121.293 121.293 117.378 3.915 RESID 11 (M): HA 4.107 4.107 4.229 -0.122 RESID 11 (M): CA 58.574 58.574 58.749 -0.175 RESID 11 (M): CB 31.841 31.841 32.134 -0.293 RESID 11 (M): H 7.920 7.920 7.947 -0.027 RESID 12 (W): N 118.764 118.764 118.056 0.708 RESID 12 (W): HA 4.245 4.245 3.948 0.297 RESID 12 (W): CA 58.110 58.110 56.302 1.808 RESID 12 (W): CB 28.680 28.680 28.177 0.503 RESID 12 (W): H 8.383 8.383 7.907 0.476 RESID 13 (Q): N 123.583 123.583 119.812 3.771 RESID 13 (Q): HA 4.235 4.235 4.154 0.081 RESID 13 (Q): CA 59.211 59.211 58.607 0.604 RESID 13 (Q): CB 26.889 26.889 27.756 -0.867 RESID 13 (Q): H 9.051 9.051 8.924 0.127 RESID 14 (Q): N 114.111 114.111 120.175 -6.064 RESID 14 (Q): HA 3.975 3.975 4.157 -0.182 RESID 14 (Q): CA 58.935 58.935 58.302 0.633 RESID 14 (Q): CB 27.999 27.999 28.279 -0.280 RESID 14 (Q): H 8.359 8.359 8.343 0.016 RESID 15 (L): N 117.658 117.658 116.794 0.864 RESID 15 (L): HA 4.471 4.471 4.562 -0.091 RESID 15 (L): CA 54.794 54.794 54.727 0.067 RESID 15 (L): CB 43.107 43.107 42.292 0.815 RESID 15 (L): H 7.553 7.553 7.372 0.180 RESID 16 (G): N 106.380 106.380 104.834 1.546 RESID 16 (G): CA 46.260 46.260 45.373 0.887 RESID 16 (G): H 7.859 7.859 7.930 -0.071 RESID 17 (H): N 116.016 116.016 119.899 -3.883 RESID 17 (H): HA 4.233 4.233 4.301 -0.068 RESID 17 (H): CA 58.912 58.912 60.260 -1.348 RESID 17 (H): CB 29.782 29.782 30.034 -0.252 RESID 17 (H): H 8.606 8.606 9.098 -0.492 RESID 18 (C): N 119.185 119.185 115.327 3.858 RESID 18 (C): HA 4.020 4.020 4.431 -0.411 RESID 18 (C): CA 59.405 59.405 61.525 -2.120 RESID 18 (C): CB 37.937 37.937 26.639 11.298 RESID 18 (C): H 9.681 9.681 8.573 1.108 RESID 19 (Q): N 114.091 114.091 118.488 -4.397 RESID 19 (Q): HA 4.284 4.284 4.028 0.256 RESID 19 (Q): CA 57.548 57.548 58.381 -0.833 RESID 19 (Q): CB 28.742 28.742 28.643 0.099 RESID 19 (Q): H 7.173 7.173 7.741 -0.568 RESID 20 (Y): N 116.340 116.340 115.705 0.635 RESID 20 (Y): HA 4.633 4.633 4.651 -0.018 RESID 20 (Y): CA 58.801 58.801 59.153 -0.352 RESID 20 (Y): CB 38.974 38.974 39.825 -0.851 RESID 20 (Y): H 7.442 7.442 8.444 -1.002 RESID 21 (S): N 123.873 123.873 114.622 9.251 RESID 21 (S): HA 4.933 4.933 5.051 -0.118 RESID 21 (S): CA 54.779 54.779 54.715 0.064 RESID 21 (S): CB 63.040 63.040 63.649 -0.609 RESID 21 (S): H 8.372 8.372 8.396 -0.024 RESID 22 (P): HA 4.243 4.243 4.580 -0.337 RESID 22 (P): CA 65.637 65.637 64.015 1.622 RESID 22 (P): CB 31.840 31.840 32.166 -0.326 RESID 23 (K): N 121.196 121.196 119.508 1.688 RESID 23 (K): HA 4.126 4.126 3.962 0.164 RESID 23 (K): CA 59.531 59.531 58.851 0.680 RESID 23 (K): CB 31.668 31.668 31.760 -0.092 RESID 23 (K): H 8.225 8.225 8.550 -0.325 RESID 24 (Y): N 120.716 120.716 113.653 7.063 RESID 24 (Y): HA 4.324 4.324 4.823 -0.499 RESID 24 (Y): CA 55.347 55.347 58.803 -3.456 RESID 24 (Y): CB 39.369 39.369 39.250 0.119 RESID 24 (Y): H 8.318 8.318 7.505 0.813 RESID 25 (M): N 117.494 117.494 119.218 -1.724 RESID 25 (M): HA 4.344 4.344 4.678 -0.334 RESID 25 (M): CA 56.843 56.843 56.086 0.757 RESID 25 (M): CB 31.620 31.620 32.418 -0.798 RESID 25 (M): H 8.636 8.636 7.712 0.924 RESID 26 (G): N 104.942 104.942 106.073 -1.131 RESID 26 (G): CA 45.915 45.915 47.489 -1.574 RESID 26 (G): H 8.290 8.290 8.265 0.025 RESID 27 (H): N 115.046 115.046 117.531 -2.485 RESID 27 (H): HA 4.566 4.566 4.562 0.004 RESID 27 (H): CA 56.626 56.626 56.847 -0.222 RESID 27 (H): CB 29.875 29.875 30.055 -0.180 RESID 27 (H): H 7.206 7.206 8.331 -1.125 RESID 28 (Y): N 114.431 114.431 116.382 -1.951 RESID 28 (Y): HA 4.311 4.311 4.598 -0.287 RESID 28 (Y): CA 61.449 61.449 60.251 1.198 RESID 28 (Y): CB 40.662 40.662 42.136 -1.474 RESID 28 (Y): H 8.199 8.199 7.726 0.473 RESID 29 (C): N 119.776 119.776 119.875 -0.099 RESID 29 (C): HA 6.006 6.006 4.905 1.101 RESID 29 (C): CA 51.384 51.384 58.362 -6.978 RESID 29 (C): CB 37.055 37.055 27.723 9.332 RESID 29 (C): H 8.466 8.466 9.155 -0.689 RESID 30 (K): N 119.011 119.011 125.424 -6.413 RESID 30 (K): HA 3.594 3.594 4.262 -0.668 RESID 30 (K): CA 61.244 61.244 58.404 2.840 RESID 30 (K): CB 34.240 34.240 32.636 1.604 RESID 30 (K): H 8.872 8.872 8.695 0.177 RESID 31 (K): N 117.963 117.963 120.386 -2.423 RESID 31 (K): HA 4.028 4.028 3.873 0.155 RESID 31 (K): CA 58.969 58.969 59.302 -0.333 RESID 31 (K): CB 32.325 32.325 31.667 0.658 RESID 31 (K): H 7.183 7.183 8.436 -1.253 RESID 32 (A): N 129.495 129.495 120.233 9.262 RESID 32 (A): HA 4.114 4.114 4.265 -0.151 RESID 32 (A): CA 55.145 55.145 53.646 1.499 RESID 32 (A): CB 18.092 18.092 18.619 -0.527 RESID 32 (A): H 11.370 11.370 8.316 3.054 RESID 33 (C): N 109.017 109.017 115.432 -6.415 RESID 33 (C): HA 4.895 4.895 4.626 0.269 RESID 33 (C): CA 54.274 54.274 58.110 -3.836 RESID 33 (C): CB 37.793 37.793 30.409 7.384 RESID 33 (C): H 7.904 7.904 7.181 0.723 RESID 34 (G): N 110.854 110.854 109.918 0.936 RESID 34 (G): CA 47.128 47.128 46.045 1.083 RESID 34 (G): H 8.130 8.130 8.796 -0.666 RESID 35 (L): N 118.448 118.448 118.752 -0.304 RESID 35 (L): HA 4.498 4.498 4.572 -0.074 RESID 35 (L): CA 54.259 54.259 55.352 -1.093 RESID 35 (L): CB 41.868 41.868 42.794 -0.926 RESID 35 (L): H 8.601 8.601 7.324 1.277 N HA C CA CB H RESID 3 (E): 1.703 0.393 ----- 0.873 0.050 -0.001 RESID 4 (D): 1.928 0.479 ----- 0.678 2.914 0.382 RESID 5 (L): -4.122 0.536 ----- -2.382 1.175 0.463 RESID 6 (N): 1.406 0.100 ----- 0.465 2.293 -0.180 RESID 7 (A): 4.421 0.055 ----- 0.059 -0.178 0.433 RESID 8 (H): -0.561 0.077 ----- 6.693 -3.050 1.472 RESID 9 (C): -2.640 0.564 ----- -3.388 10.555 -0.105 RESID 10 (E): 0.804 0.154 ----- 0.567 -1.129 0.643 RESID 11 (M): 3.915 -0.122 ----- -0.175 -0.293 -0.027 RESID 12 (W): 0.708 0.297 ----- 1.808 0.503 0.476 RESID 13 (Q): 3.771 0.081 ----- 0.604 -0.867 0.127 RESID 14 (Q): -6.064 -0.182 ----- 0.633 -0.280 0.016 RESID 15 (L): 0.864 -0.091 ----- 0.067 0.815 0.180 RESID 16 (G): 1.546 ----- ----- 0.887 ----- -0.071 RESID 17 (H): -3.883 -0.068 ----- -1.348 -0.252 -0.492 RESID 18 (C): 3.858 -0.411 ----- -2.120 11.298 1.108 RESID 19 (Q): -4.397 0.256 ----- -0.833 0.099 -0.568 RESID 20 (Y): 0.635 -0.018 ----- -0.352 -0.851 -1.002 RESID 21 (S): 9.251 -0.118 ----- 0.064 -0.609 -0.024 RESID 22 (P): ----- -0.337 ----- 1.622 -0.326 ----- RESID 23 (K): 1.688 0.164 ----- 0.680 -0.092 -0.325 RESID 24 (Y): 7.063 -0.499 ----- -3.456 0.119 0.813 RESID 25 (M): -1.724 -0.334 ----- 0.757 -0.798 0.924 RESID 26 (G): -1.131 ----- ----- -1.574 ----- 0.025 RESID 27 (H): -2.485 0.004 ----- -0.222 -0.180 -1.125 RESID 28 (Y): -1.951 -0.287 ----- 1.198 -1.474 0.473 RESID 29 (C): -0.099 1.101 ----- -6.978 9.332 -0.689 RESID 30 (K): -6.413 -0.668 ----- 2.840 1.604 0.177 RESID 31 (K): -2.423 0.155 ----- -0.333 0.658 -1.253 RESID 32 (A): 9.262 -0.151 ----- 1.499 -0.527 3.054 RESID 33 (C): -6.415 0.269 ----- -3.836 7.384 0.723 RESID 34 (G): 0.936 ----- ----- 1.083 ----- -0.666 RESID 35 (L): -0.304 -0.074 ----- -1.093 -0.926 1.277 DATA CS_STAT_INFO N RMS: 3.994 ppm Count: 33 Average Difference: -0.432 +/- 4.032 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 34 Average Difference: -0.063 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.280 ppm Count: 33 Average Difference: 0.152 +/- 2.310 ppm DATA CS_STAT_INFO CB RMS: 4.236 ppm Count: 31 Average Difference: -1.574 +/- 3.998 ppm DATA CS_STAT_INFO HN RMS: 0.849 ppm Count: 33 Average Difference: -0.208 +/- 0.835 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.171 3.206 RESID 2 (C): CB 38.890 38.890 27.824 11.066 RESID 2 (C): H 9.029 9.029 8.484 0.545 RESID 3 (E): N 124.885 124.885 122.754 2.131 RESID 3 (E): HA 4.706 4.706 4.345 0.361 RESID 3 (E): CA 55.882 55.882 55.110 0.772 RESID 3 (E): CB 32.564 32.564 32.355 0.209 RESID 3 (E): H 8.376 8.376 8.351 0.025 RESID 4 (D): N 121.930 121.930 119.870 2.060 RESID 4 (D): HA 5.148 5.148 4.648 0.500 RESID 4 (D): CA 55.056 55.056 54.675 0.381 RESID 4 (D): CB 43.228 43.228 40.929 2.299 RESID 4 (D): H 8.876 8.876 8.687 0.189 RESID 5 (L): N 119.092 119.092 120.998 -1.906 RESID 5 (L): HA 4.700 4.700 4.411 0.289 RESID 5 (L): CA 54.430 54.430 55.145 -0.715 RESID 5 (L): CB 43.361 43.361 42.752 0.609 RESID 5 (L): H 9.373 9.373 8.167 1.206 RESID 6 (N): N 117.782 117.782 117.317 0.465 RESID 6 (N): HA 4.918 4.918 4.925 -0.007 RESID 6 (N): CA 53.017 53.017 52.486 0.531 RESID 6 (N): CB 42.915 42.915 40.584 2.332 RESID 6 (N): H 7.398 7.398 7.589 -0.191 RESID 7 (A): N 130.815 130.815 126.518 4.297 RESID 7 (A): HA 4.152 4.152 4.017 0.135 RESID 7 (A): CA 54.108 54.108 54.136 -0.028 RESID 7 (A): CB 18.370 18.370 18.419 -0.049 RESID 7 (A): H 9.016 9.016 8.797 0.219 RESID 8 (H): N 114.507 114.507 114.934 -0.427 RESID 8 (H): HA 4.335 4.335 4.295 0.040 RESID 8 (H): CA 62.017 62.017 56.211 5.806 RESID 8 (H): CB 25.596 25.596 28.639 -3.043 RESID 8 (H): H 9.346 9.346 8.076 1.270 RESID 9 (C): N 116.419 116.419 119.298 -2.879 RESID 9 (C): HA 4.434 4.434 3.835 0.599 RESID 9 (C): CA 59.789 59.789 63.279 -3.490 RESID 9 (C): CB 36.932 36.932 26.475 10.457 RESID 9 (C): H 7.505 7.505 7.834 -0.329 RESID 10 (E): N 119.951 119.951 119.019 0.932 RESID 10 (E): HA 4.082 4.082 3.947 0.135 RESID 10 (E): CA 60.177 60.177 59.623 0.554 RESID 10 (E): CB 28.147 28.147 29.314 -1.167 RESID 10 (E): H 8.848 8.848 8.194 0.654 RESID 11 (M): N 121.293 121.293 117.085 4.208 RESID 11 (M): HA 4.107 4.107 4.302 -0.195 RESID 11 (M): CA 58.574 58.574 57.870 0.704 RESID 11 (M): CB 31.841 31.841 31.288 0.553 RESID 11 (M): H 7.920 7.920 7.972 -0.052 RESID 12 (W): N 118.764 118.764 118.425 0.339 RESID 12 (W): HA 4.245 4.245 3.911 0.334 RESID 12 (W): CA 58.110 58.110 56.604 1.506 RESID 12 (W): CB 28.680 28.680 27.897 0.783 RESID 12 (W): H 8.383 8.383 8.059 0.324 RESID 13 (Q): N 123.583 123.583 120.297 3.286 RESID 13 (Q): HA 4.235 4.235 4.078 0.157 RESID 13 (Q): CA 59.211 59.211 58.674 0.537 RESID 13 (Q): CB 26.889 26.889 27.735 -0.846 RESID 13 (Q): H 9.051 9.051 8.682 0.368 RESID 14 (Q): N 114.111 114.111 118.391 -4.280 RESID 14 (Q): HA 3.975 3.975 4.162 -0.187 RESID 14 (Q): CA 58.935 58.935 58.087 0.849 RESID 14 (Q): CB 27.999 27.999 28.441 -0.442 RESID 14 (Q): H 8.359 8.359 8.242 0.117 RESID 15 (L): N 117.658 117.658 118.667 -1.009 RESID 15 (L): HA 4.471 4.471 4.611 -0.140 RESID 15 (L): CA 54.794 54.794 54.826 -0.032 RESID 15 (L): CB 43.107 43.107 42.560 0.547 RESID 15 (L): H 7.553 7.553 7.584 -0.031 RESID 16 (G): N 106.380 106.380 106.173 0.207 RESID 16 (G): CA 46.260 46.260 45.440 0.820 RESID 16 (G): H 7.859 7.859 7.954 -0.095 RESID 17 (H): N 116.016 116.016 119.659 -3.643 RESID 17 (H): HA 4.233 4.233 4.328 -0.095 RESID 17 (H): CA 58.912 58.912 59.981 -1.069 RESID 17 (H): CB 29.782 29.782 30.027 -0.245 RESID 17 (H): H 8.606 8.606 9.048 -0.442 RESID 18 (C): N 119.185 119.185 115.581 3.604 RESID 18 (C): HA 4.020 4.020 4.482 -0.462 RESID 18 (C): CA 59.405 59.405 61.466 -2.061 RESID 18 (C): CB 37.937 37.937 26.708 11.229 RESID 18 (C): H 9.681 9.681 8.588 1.093 RESID 19 (Q): N 114.091 114.091 118.808 -4.717 RESID 19 (Q): HA 4.284 4.284 4.035 0.249 RESID 19 (Q): CA 57.548 57.548 58.470 -0.922 RESID 19 (Q): CB 28.742 28.742 28.721 0.021 RESID 19 (Q): H 7.173 7.173 7.827 -0.654 RESID 20 (Y): N 116.340 116.340 114.889 1.451 RESID 20 (Y): HA 4.633 4.633 4.655 -0.022 RESID 20 (Y): CA 58.801 58.801 59.265 -0.464 RESID 20 (Y): CB 38.974 38.974 39.926 -0.952 RESID 20 (Y): H 7.442 7.442 8.563 -1.121 RESID 21 (S): N 123.873 123.873 114.545 9.328 RESID 21 (S): HA 4.933 4.933 5.117 -0.184 RESID 21 (S): CA 54.779 54.779 55.020 -0.241 RESID 21 (S): CB 63.040 63.040 63.649 -0.609 RESID 21 (S): H 8.372 8.372 8.442 -0.070 RESID 22 (P): HA 4.243 4.243 4.598 -0.355 RESID 22 (P): CA 65.637 65.637 64.216 1.421 RESID 22 (P): CB 31.840 31.840 32.261 -0.421 RESID 23 (K): N 121.196 121.196 118.936 2.260 RESID 23 (K): HA 4.126 4.126 3.975 0.151 RESID 23 (K): CA 59.531 59.531 58.772 0.759 RESID 23 (K): CB 31.668 31.668 31.778 -0.110 RESID 23 (K): H 8.225 8.225 8.587 -0.362 RESID 24 (Y): N 120.716 120.716 113.971 6.745 RESID 24 (Y): HA 4.324 4.324 4.798 -0.474 RESID 24 (Y): CA 55.347 55.347 58.917 -3.570 RESID 24 (Y): CB 39.369 39.369 39.249 0.120 RESID 24 (Y): H 8.318 8.318 7.498 0.820 RESID 25 (M): N 117.494 117.494 118.885 -1.391 RESID 25 (M): HA 4.344 4.344 4.686 -0.342 RESID 25 (M): CA 56.843 56.843 55.855 0.988 RESID 25 (M): CB 31.620 31.620 32.569 -0.949 RESID 25 (M): H 8.636 8.636 7.913 0.723 RESID 26 (G): N 104.942 104.942 106.411 -1.469 RESID 26 (G): CA 45.915 45.915 47.294 -1.379 RESID 26 (G): H 8.290 8.290 8.078 0.212 RESID 27 (H): N 115.046 115.046 117.293 -2.247 RESID 27 (H): HA 4.566 4.566 4.500 0.066 RESID 27 (H): CA 56.626 56.626 57.241 -0.615 RESID 27 (H): CB 29.875 29.875 29.781 0.094 RESID 27 (H): H 7.206 7.206 8.405 -1.199 RESID 28 (Y): N 114.431 114.431 116.479 -2.048 RESID 28 (Y): HA 4.311 4.311 4.659 -0.348 RESID 28 (Y): CA 61.449 61.449 60.221 1.228 RESID 28 (Y): CB 40.662 40.662 42.375 -1.713 RESID 28 (Y): H 8.199 8.199 7.729 0.470 RESID 29 (C): N 119.776 119.776 119.522 0.254 RESID 29 (C): HA 6.006 6.006 4.851 1.155 RESID 29 (C): CA 51.384 51.384 58.272 -6.888 RESID 29 (C): CB 37.055 37.055 27.629 9.426 RESID 29 (C): H 8.466 8.466 9.057 -0.591 RESID 30 (K): N 119.011 119.011 124.938 -5.927 RESID 30 (K): HA 3.594 3.594 4.234 -0.640 RESID 30 (K): CA 61.244 61.244 58.635 2.609 RESID 30 (K): CB 34.240 34.240 32.572 1.668 RESID 30 (K): H 8.872 8.872 8.722 0.150 RESID 31 (K): N 117.963 117.963 120.234 -2.271 RESID 31 (K): HA 4.028 4.028 3.875 0.153 RESID 31 (K): CA 58.969 58.969 59.380 -0.411 RESID 31 (K): CB 32.325 32.325 31.637 0.689 RESID 31 (K): H 7.183 7.183 8.429 -1.246 RESID 32 (A): N 129.495 129.495 119.582 9.913 RESID 32 (A): HA 4.114 4.114 4.266 -0.152 RESID 32 (A): CA 55.145 55.145 53.353 1.792 RESID 32 (A): CB 18.092 18.092 18.548 -0.456 RESID 32 (A): H 11.370 11.370 8.296 3.074 RESID 33 (C): N 109.017 109.017 115.632 -6.615 RESID 33 (C): HA 4.895 4.895 4.588 0.307 RESID 33 (C): CA 54.274 54.274 58.497 -4.223 RESID 33 (C): CB 37.793 37.793 30.927 6.866 RESID 33 (C): H 7.904 7.904 7.478 0.426 RESID 34 (G): N 110.854 110.854 110.475 0.379 RESID 34 (G): CA 47.128 47.128 46.625 0.503 RESID 34 (G): H 8.130 8.130 8.849 -0.719 RESID 35 (L): N 118.448 118.448 119.454 -1.006 RESID 35 (L): HA 4.498 4.498 4.325 0.173 RESID 35 (L): CA 54.259 54.259 55.888 -1.629 RESID 35 (L): CB 41.868 41.868 42.478 -0.610 RESID 35 (L): H 8.601 8.601 7.788 0.813 N HA C CA CB H RESID 3 (E): 2.131 0.361 ----- 0.772 0.209 0.025 RESID 4 (D): 2.060 0.500 ----- 0.381 2.299 0.189 RESID 5 (L): -1.906 0.289 ----- -0.715 0.609 1.206 RESID 6 (N): 0.465 -0.007 ----- 0.531 2.332 -0.191 RESID 7 (A): 4.297 0.135 ----- -0.028 -0.049 0.219 RESID 8 (H): -0.427 0.040 ----- 5.806 -3.043 1.270 RESID 9 (C): -2.879 0.599 ----- -3.490 10.457 -0.329 RESID 10 (E): 0.932 0.135 ----- 0.554 -1.167 0.654 RESID 11 (M): 4.208 -0.195 ----- 0.704 0.553 -0.052 RESID 12 (W): 0.339 0.334 ----- 1.506 0.783 0.324 RESID 13 (Q): 3.286 0.157 ----- 0.537 -0.846 0.368 RESID 14 (Q): -4.280 -0.187 ----- 0.849 -0.442 0.117 RESID 15 (L): -1.009 -0.140 ----- -0.032 0.547 -0.031 RESID 16 (G): 0.207 ----- ----- 0.820 ----- -0.095 RESID 17 (H): -3.643 -0.095 ----- -1.069 -0.245 -0.442 RESID 18 (C): 3.604 -0.462 ----- -2.061 11.229 1.093 RESID 19 (Q): -4.717 0.249 ----- -0.922 0.021 -0.654 RESID 20 (Y): 1.451 -0.022 ----- -0.464 -0.952 -1.121 RESID 21 (S): 9.328 -0.184 ----- -0.241 -0.609 -0.070 RESID 22 (P): ----- -0.355 ----- 1.421 -0.421 ----- RESID 23 (K): 2.260 0.151 ----- 0.759 -0.110 -0.362 RESID 24 (Y): 6.745 -0.474 ----- -3.570 0.120 0.820 RESID 25 (M): -1.391 -0.342 ----- 0.988 -0.949 0.723 RESID 26 (G): -1.469 ----- ----- -1.379 ----- 0.212 RESID 27 (H): -2.247 0.066 ----- -0.615 0.094 -1.199 RESID 28 (Y): -2.048 -0.348 ----- 1.228 -1.713 0.470 RESID 29 (C): 0.254 1.155 ----- -6.888 9.426 -0.591 RESID 30 (K): -5.927 -0.640 ----- 2.609 1.668 0.150 RESID 31 (K): -2.271 0.153 ----- -0.411 0.689 -1.246 RESID 32 (A): 9.913 -0.152 ----- 1.792 -0.456 3.074 RESID 33 (C): -6.615 0.307 ----- -4.223 6.866 0.426 RESID 34 (G): 0.379 ----- ----- 0.503 ----- -0.719 RESID 35 (L): -1.006 0.173 ----- -1.629 -0.610 0.813 DATA CS_STAT_INFO N RMS: 3.829 ppm Count: 33 Average Difference: -0.401 +/- 3.867 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 34 Average Difference: -0.060 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.182 ppm Count: 33 Average Difference: 0.181 +/- 2.209 ppm DATA CS_STAT_INFO CB RMS: 4.123 ppm Count: 31 Average Difference: -1.528 +/- 3.893 ppm DATA CS_STAT_INFO HN RMS: 0.837 ppm Count: 33 Average Difference: -0.170 +/- 0.833 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 121.283 5.094 RESID 2 (C): CB 38.890 38.890 27.731 11.159 RESID 2 (C): H 9.029 9.029 8.271 0.758 RESID 3 (E): N 124.885 124.885 122.610 2.275 RESID 3 (E): HA 4.706 4.706 4.316 0.390 RESID 3 (E): CA 55.882 55.882 55.200 0.682 RESID 3 (E): CB 32.564 32.564 32.296 0.268 RESID 3 (E): H 8.376 8.376 8.396 -0.020 RESID 4 (D): N 121.930 121.930 120.339 1.591 RESID 4 (D): HA 5.148 5.148 4.655 0.492 RESID 4 (D): CA 55.056 55.056 54.581 0.475 RESID 4 (D): CB 43.228 43.228 40.125 3.103 RESID 4 (D): H 8.876 8.876 8.645 0.231 RESID 5 (L): N 119.092 119.092 123.084 -3.992 RESID 5 (L): HA 4.700 4.700 4.200 0.500 RESID 5 (L): CA 54.430 54.430 56.648 -2.218 RESID 5 (L): CB 43.361 43.361 42.286 1.075 RESID 5 (L): H 9.373 9.373 8.790 0.583 RESID 6 (N): N 117.782 117.782 116.453 1.329 RESID 6 (N): HA 4.918 4.918 4.840 0.078 RESID 6 (N): CA 53.017 53.017 52.513 0.504 RESID 6 (N): CB 42.915 42.915 40.498 2.417 RESID 6 (N): H 7.398 7.398 7.606 -0.208 RESID 7 (A): N 130.815 130.815 127.144 3.671 RESID 7 (A): HA 4.152 4.152 3.992 0.160 RESID 7 (A): CA 54.108 54.108 54.344 -0.236 RESID 7 (A): CB 18.370 18.370 18.506 -0.136 RESID 7 (A): H 9.016 9.016 8.670 0.346 RESID 8 (H): N 114.507 114.507 115.494 -0.987 RESID 8 (H): HA 4.335 4.335 4.182 0.153 RESID 8 (H): CA 62.017 62.017 55.413 6.604 RESID 8 (H): CB 25.596 25.596 28.330 -2.734 RESID 8 (H): H 9.346 9.346 7.930 1.416 RESID 9 (C): N 116.419 116.419 119.208 -2.789 RESID 9 (C): HA 4.434 4.434 3.871 0.563 RESID 9 (C): CA 59.789 59.789 63.153 -3.364 RESID 9 (C): CB 36.932 36.932 26.253 10.679 RESID 9 (C): H 7.505 7.505 7.901 -0.396 RESID 10 (E): N 119.951 119.951 119.270 0.681 RESID 10 (E): HA 4.082 4.082 3.909 0.173 RESID 10 (E): CA 60.177 60.177 59.640 0.537 RESID 10 (E): CB 28.147 28.147 29.272 -1.125 RESID 10 (E): H 8.848 8.848 7.992 0.856 RESID 11 (M): N 121.293 121.293 117.462 3.831 RESID 11 (M): HA 4.107 4.107 4.202 -0.095 RESID 11 (M): CA 58.574 58.574 58.802 -0.228 RESID 11 (M): CB 31.841 31.841 32.152 -0.311 RESID 11 (M): H 7.920 7.920 7.946 -0.026 RESID 12 (W): N 118.764 118.764 118.299 0.465 RESID 12 (W): HA 4.245 4.245 3.870 0.375 RESID 12 (W): CA 58.110 58.110 56.205 1.905 RESID 12 (W): CB 28.680 28.680 28.037 0.643 RESID 12 (W): H 8.383 8.383 7.875 0.508 RESID 13 (Q): N 123.583 123.583 119.813 3.770 RESID 13 (Q): HA 4.235 4.235 4.175 0.060 RESID 13 (Q): CA 59.211 59.211 58.548 0.663 RESID 13 (Q): CB 26.889 26.889 27.846 -0.957 RESID 13 (Q): H 9.051 9.051 8.811 0.240 RESID 14 (Q): N 114.111 114.111 120.743 -6.632 RESID 14 (Q): HA 3.975 3.975 4.149 -0.174 RESID 14 (Q): CA 58.935 58.935 58.382 0.553 RESID 14 (Q): CB 27.999 27.999 28.211 -0.212 RESID 14 (Q): H 8.359 8.359 8.401 -0.042 RESID 15 (L): N 117.658 117.658 116.506 1.152 RESID 15 (L): HA 4.471 4.471 4.528 -0.057 RESID 15 (L): CA 54.794 54.794 54.697 0.097 RESID 15 (L): CB 43.107 43.107 42.023 1.084 RESID 15 (L): H 7.553 7.553 7.329 0.224 RESID 16 (G): N 106.380 106.380 104.812 1.568 RESID 16 (G): CA 46.260 46.260 45.429 0.831 RESID 16 (G): H 7.859 7.859 7.861 -0.002 RESID 17 (H): N 116.016 116.016 119.942 -3.926 RESID 17 (H): HA 4.233 4.233 4.285 -0.052 RESID 17 (H): CA 58.912 58.912 60.282 -1.370 RESID 17 (H): CB 29.782 29.782 30.032 -0.250 RESID 17 (H): H 8.606 8.606 9.181 -0.575 RESID 18 (C): N 119.185 119.185 116.074 3.111 RESID 18 (C): HA 4.020 4.020 4.500 -0.480 RESID 18 (C): CA 59.405 59.405 61.414 -2.009 RESID 18 (C): CB 37.937 37.937 26.778 11.159 RESID 18 (C): H 9.681 9.681 8.657 1.024 RESID 19 (Q): N 114.091 114.091 118.026 -3.935 RESID 19 (Q): HA 4.284 4.284 4.077 0.207 RESID 19 (Q): CA 57.548 57.548 58.138 -0.590 RESID 19 (Q): CB 28.742 28.742 28.611 0.131 RESID 19 (Q): H 7.173 7.173 7.695 -0.522 RESID 20 (Y): N 116.340 116.340 115.560 0.780 RESID 20 (Y): HA 4.633 4.633 4.609 0.024 RESID 20 (Y): CA 58.801 58.801 59.702 -0.901 RESID 20 (Y): CB 38.974 38.974 39.945 -0.971 RESID 20 (Y): H 7.442 7.442 8.473 -1.031 RESID 21 (S): N 123.873 123.873 113.229 10.644 RESID 21 (S): HA 4.933 4.933 5.082 -0.149 RESID 21 (S): CA 54.779 54.779 54.531 0.248 RESID 21 (S): CB 63.040 63.040 63.705 -0.665 RESID 21 (S): H 8.372 8.372 8.382 -0.010 RESID 22 (P): HA 4.243 4.243 4.584 -0.341 RESID 22 (P): CA 65.637 65.637 64.177 1.460 RESID 22 (P): CB 31.840 31.840 32.427 -0.587 RESID 23 (K): N 121.196 121.196 118.642 2.554 RESID 23 (K): HA 4.126 4.126 3.998 0.128 RESID 23 (K): CA 59.531 59.531 59.056 0.475 RESID 23 (K): CB 31.668 31.668 31.593 0.075 RESID 23 (K): H 8.225 8.225 8.669 -0.444 RESID 24 (Y): N 120.716 120.716 113.663 7.053 RESID 24 (Y): HA 4.324 4.324 4.793 -0.469 RESID 24 (Y): CA 55.347 55.347 58.922 -3.575 RESID 24 (Y): CB 39.369 39.369 39.144 0.225 RESID 24 (Y): H 8.318 8.318 7.514 0.804 RESID 25 (M): N 117.494 117.494 118.994 -1.500 RESID 25 (M): HA 4.344 4.344 4.658 -0.314 RESID 25 (M): CA 56.843 56.843 55.846 0.997 RESID 25 (M): CB 31.620 31.620 32.500 -0.880 RESID 25 (M): H 8.636 8.636 7.707 0.929 RESID 26 (G): N 104.942 104.942 106.110 -1.168 RESID 26 (G): CA 45.915 45.915 47.467 -1.552 RESID 26 (G): H 8.290 8.290 8.217 0.073 RESID 27 (H): N 115.046 115.046 117.661 -2.615 RESID 27 (H): HA 4.566 4.566 4.554 0.012 RESID 27 (H): CA 56.626 56.626 56.894 -0.268 RESID 27 (H): CB 29.875 29.875 30.017 -0.142 RESID 27 (H): H 7.206 7.206 8.351 -1.145 RESID 28 (Y): N 114.431 114.431 116.291 -1.860 RESID 28 (Y): HA 4.311 4.311 4.643 -0.332 RESID 28 (Y): CA 61.449 61.449 60.177 1.272 RESID 28 (Y): CB 40.662 40.662 42.399 -1.737 RESID 28 (Y): H 8.199 8.199 7.752 0.447 RESID 29 (C): N 119.776 119.776 119.924 -0.148 RESID 29 (C): HA 6.006 6.006 4.921 1.085 RESID 29 (C): CA 51.384 51.384 58.433 -7.049 RESID 29 (C): CB 37.055 37.055 27.532 9.523 RESID 29 (C): H 8.466 8.466 9.055 -0.589 RESID 30 (K): N 119.011 119.011 125.464 -6.453 RESID 30 (K): HA 3.594 3.594 4.256 -0.662 RESID 30 (K): CA 61.244 61.244 58.450 2.794 RESID 30 (K): CB 34.240 34.240 32.636 1.604 RESID 30 (K): H 8.872 8.872 8.683 0.189 RESID 31 (K): N 117.963 117.963 120.292 -2.329 RESID 31 (K): HA 4.028 4.028 3.880 0.148 RESID 31 (K): CA 58.969 58.969 59.323 -0.354 RESID 31 (K): CB 32.325 32.325 31.675 0.650 RESID 31 (K): H 7.183 7.183 8.447 -1.264 RESID 32 (A): N 129.495 129.495 120.188 9.307 RESID 32 (A): HA 4.114 4.114 4.271 -0.157 RESID 32 (A): CA 55.145 55.145 53.651 1.494 RESID 32 (A): CB 18.092 18.092 18.611 -0.519 RESID 32 (A): H 11.370 11.370 8.318 3.052 RESID 33 (C): N 109.017 109.017 115.484 -6.467 RESID 33 (C): HA 4.895 4.895 4.551 0.344 RESID 33 (C): CA 54.274 54.274 58.436 -4.162 RESID 33 (C): CB 37.793 37.793 30.515 7.278 RESID 33 (C): H 7.904 7.904 7.182 0.722 RESID 34 (G): N 110.854 110.854 110.329 0.525 RESID 34 (G): CA 47.128 47.128 46.152 0.976 RESID 34 (G): H 8.130 8.130 8.787 -0.657 RESID 35 (L): N 118.448 118.448 118.889 -0.441 RESID 35 (L): HA 4.498 4.498 4.569 -0.071 RESID 35 (L): CA 54.259 54.259 55.535 -1.276 RESID 35 (L): CB 41.868 41.868 42.994 -1.126 RESID 35 (L): H 8.601 8.601 7.818 0.783 N HA C CA CB H RESID 3 (E): 2.275 0.390 ----- 0.682 0.268 -0.020 RESID 4 (D): 1.591 0.492 ----- 0.475 3.103 0.231 RESID 5 (L): -3.992 0.500 ----- -2.218 1.075 0.583 RESID 6 (N): 1.329 0.078 ----- 0.504 2.417 -0.208 RESID 7 (A): 3.671 0.160 ----- -0.236 -0.136 0.346 RESID 8 (H): -0.987 0.153 ----- 6.604 -2.734 1.416 RESID 9 (C): -2.789 0.563 ----- -3.364 10.679 -0.396 RESID 10 (E): 0.681 0.173 ----- 0.537 -1.125 0.856 RESID 11 (M): 3.831 -0.095 ----- -0.228 -0.311 -0.026 RESID 12 (W): 0.465 0.375 ----- 1.905 0.643 0.508 RESID 13 (Q): 3.770 0.060 ----- 0.663 -0.957 0.240 RESID 14 (Q): -6.632 -0.174 ----- 0.553 -0.212 -0.042 RESID 15 (L): 1.152 -0.057 ----- 0.097 1.084 0.224 RESID 16 (G): 1.568 ----- ----- 0.831 ----- -0.002 RESID 17 (H): -3.926 -0.052 ----- -1.370 -0.250 -0.575 RESID 18 (C): 3.111 -0.480 ----- -2.009 11.159 1.024 RESID 19 (Q): -3.935 0.207 ----- -0.590 0.131 -0.522 RESID 20 (Y): 0.780 0.024 ----- -0.901 -0.971 -1.031 RESID 21 (S): 10.644 -0.149 ----- 0.248 -0.665 -0.010 RESID 22 (P): ----- -0.341 ----- 1.460 -0.587 ----- RESID 23 (K): 2.554 0.128 ----- 0.475 0.075 -0.444 RESID 24 (Y): 7.053 -0.469 ----- -3.575 0.225 0.804 RESID 25 (M): -1.500 -0.314 ----- 0.997 -0.880 0.929 RESID 26 (G): -1.168 ----- ----- -1.552 ----- 0.073 RESID 27 (H): -2.615 0.012 ----- -0.268 -0.142 -1.145 RESID 28 (Y): -1.860 -0.332 ----- 1.272 -1.737 0.447 RESID 29 (C): -0.148 1.085 ----- -7.049 9.523 -0.589 RESID 30 (K): -6.453 -0.662 ----- 2.794 1.604 0.189 RESID 31 (K): -2.329 0.148 ----- -0.354 0.650 -1.264 RESID 32 (A): 9.307 -0.157 ----- 1.494 -0.519 3.052 RESID 33 (C): -6.467 0.344 ----- -4.162 7.278 0.722 RESID 34 (G): 0.525 ----- ----- 0.976 ----- -0.657 RESID 35 (L): -0.441 -0.071 ----- -1.276 -1.126 0.783 DATA CS_STAT_INFO N RMS: 4.088 ppm Count: 33 Average Difference: -0.429 +/- 4.129 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 34 Average Difference: -0.068 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.292 ppm Count: 33 Average Difference: 0.199 +/- 2.319 ppm DATA CS_STAT_INFO CB RMS: 4.193 ppm Count: 31 Average Difference: -1.572 +/- 3.952 ppm DATA CS_STAT_INFO HN RMS: 0.838 ppm Count: 33 Average Difference: -0.190 +/- 0.829 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.898 2.479 RESID 2 (C): CB 38.890 38.890 26.799 12.091 RESID 2 (C): H 9.029 9.029 8.655 0.374 RESID 3 (E): N 124.885 124.885 122.036 2.849 RESID 3 (E): HA 4.706 4.706 4.357 0.349 RESID 3 (E): CA 55.882 55.882 54.993 0.888 RESID 3 (E): CB 32.564 32.564 32.548 0.016 RESID 3 (E): H 8.376 8.376 8.401 -0.025 RESID 4 (D): N 121.930 121.930 120.556 1.374 RESID 4 (D): HA 5.148 5.148 4.727 0.421 RESID 4 (D): CA 55.056 55.056 54.336 0.720 RESID 4 (D): CB 43.228 43.228 40.647 2.582 RESID 4 (D): H 8.876 8.876 8.682 0.194 RESID 5 (L): N 119.092 119.092 122.141 -3.049 RESID 5 (L): HA 4.700 4.700 4.348 0.352 RESID 5 (L): CA 54.430 54.430 55.194 -0.764 RESID 5 (L): CB 43.361 43.361 42.529 0.832 RESID 5 (L): H 9.373 9.373 8.533 0.840 RESID 6 (N): N 117.782 117.782 117.814 -0.032 RESID 6 (N): HA 4.918 4.918 4.790 0.128 RESID 6 (N): CA 53.017 53.017 52.485 0.532 RESID 6 (N): CB 42.915 42.915 40.869 2.046 RESID 6 (N): H 7.398 7.398 7.582 -0.184 RESID 7 (A): N 130.815 130.815 127.927 2.888 RESID 7 (A): HA 4.152 4.152 4.086 0.066 RESID 7 (A): CA 54.108 54.108 53.854 0.254 RESID 7 (A): CB 18.370 18.370 18.692 -0.321 RESID 7 (A): H 9.016 9.016 8.705 0.311 RESID 8 (H): N 114.507 114.507 114.500 0.007 RESID 8 (H): HA 4.335 4.335 4.322 0.013 RESID 8 (H): CA 62.017 62.017 54.642 7.375 RESID 8 (H): CB 25.596 25.596 28.611 -3.015 RESID 8 (H): H 9.346 9.346 7.512 1.834 RESID 9 (C): N 116.419 116.419 119.303 -2.884 RESID 9 (C): HA 4.434 4.434 3.897 0.537 RESID 9 (C): CA 59.789 59.789 63.422 -3.633 RESID 9 (C): CB 36.932 36.932 26.448 10.484 RESID 9 (C): H 7.505 7.505 7.870 -0.365 RESID 10 (E): N 119.951 119.951 119.058 0.893 RESID 10 (E): HA 4.082 4.082 3.910 0.172 RESID 10 (E): CA 60.177 60.177 59.701 0.476 RESID 10 (E): CB 28.147 28.147 29.268 -1.121 RESID 10 (E): H 8.848 8.848 8.318 0.530 RESID 11 (M): N 121.293 121.293 117.554 3.739 RESID 11 (M): HA 4.107 4.107 4.203 -0.096 RESID 11 (M): CA 58.574 58.574 58.819 -0.245 RESID 11 (M): CB 31.841 31.841 32.159 -0.318 RESID 11 (M): H 7.920 7.920 7.984 -0.064 RESID 12 (W): N 118.764 118.764 118.536 0.228 RESID 12 (W): HA 4.245 4.245 3.901 0.344 RESID 12 (W): CA 58.110 58.110 56.348 1.762 RESID 12 (W): CB 28.680 28.680 28.025 0.655 RESID 12 (W): H 8.383 8.383 8.139 0.244 RESID 13 (Q): N 123.583 123.583 119.794 3.789 RESID 13 (Q): HA 4.235 4.235 4.149 0.086 RESID 13 (Q): CA 59.211 59.211 58.575 0.635 RESID 13 (Q): CB 26.889 26.889 27.800 -0.911 RESID 13 (Q): H 9.051 9.051 8.916 0.135 RESID 14 (Q): N 114.111 114.111 120.688 -6.577 RESID 14 (Q): HA 3.975 3.975 4.150 -0.175 RESID 14 (Q): CA 58.935 58.935 58.374 0.561 RESID 14 (Q): CB 27.999 27.999 28.229 -0.230 RESID 14 (Q): H 8.359 8.359 8.480 -0.121 RESID 15 (L): N 117.658 117.658 118.512 -0.854 RESID 15 (L): HA 4.471 4.471 4.592 -0.121 RESID 15 (L): CA 54.794 54.794 54.865 -0.071 RESID 15 (L): CB 43.107 43.107 41.970 1.137 RESID 15 (L): H 7.553 7.553 7.448 0.105 RESID 16 (G): N 106.380 106.380 106.424 -0.044 RESID 16 (G): CA 46.260 46.260 45.521 0.739 RESID 16 (G): H 7.859 7.859 8.006 -0.147 RESID 17 (H): N 116.016 116.016 119.797 -3.781 RESID 17 (H): HA 4.233 4.233 4.307 -0.074 RESID 17 (H): CA 58.912 58.912 60.134 -1.222 RESID 17 (H): CB 29.782 29.782 29.991 -0.209 RESID 17 (H): H 8.606 8.606 9.180 -0.574 RESID 18 (C): N 119.185 119.185 116.439 2.746 RESID 18 (C): HA 4.020 4.020 4.505 -0.485 RESID 18 (C): CA 59.405 59.405 61.628 -2.223 RESID 18 (C): CB 37.937 37.937 26.661 11.276 RESID 18 (C): H 9.681 9.681 8.652 1.029 RESID 19 (Q): N 114.091 114.091 118.677 -4.586 RESID 19 (Q): HA 4.284 4.284 4.047 0.237 RESID 19 (Q): CA 57.548 57.548 58.326 -0.778 RESID 19 (Q): CB 28.742 28.742 28.675 0.067 RESID 19 (Q): H 7.173 7.173 7.755 -0.582 RESID 20 (Y): N 116.340 116.340 116.040 0.300 RESID 20 (Y): HA 4.633 4.633 4.667 -0.034 RESID 20 (Y): CA 58.801 58.801 59.051 -0.250 RESID 20 (Y): CB 38.974 38.974 39.802 -0.828 RESID 20 (Y): H 7.442 7.442 8.229 -0.787 RESID 21 (S): N 123.873 123.873 115.071 8.802 RESID 21 (S): HA 4.933 4.933 5.082 -0.149 RESID 21 (S): CA 54.779 54.779 54.429 0.350 RESID 21 (S): CB 63.040 63.040 63.866 -0.826 RESID 21 (S): H 8.372 8.372 8.441 -0.069 RESID 22 (P): HA 4.243 4.243 4.588 -0.345 RESID 22 (P): CA 65.637 65.637 64.157 1.480 RESID 22 (P): CB 31.840 31.840 32.299 -0.459 RESID 23 (K): N 121.196 121.196 118.519 2.677 RESID 23 (K): HA 4.126 4.126 3.998 0.128 RESID 23 (K): CA 59.531 59.531 59.002 0.528 RESID 23 (K): CB 31.668 31.668 31.548 0.120 RESID 23 (K): H 8.225 8.225 8.628 -0.403 RESID 24 (Y): N 120.716 120.716 113.483 7.233 RESID 24 (Y): HA 4.324 4.324 4.796 -0.472 RESID 24 (Y): CA 55.347 55.347 58.869 -3.522 RESID 24 (Y): CB 39.369 39.369 39.225 0.144 RESID 24 (Y): H 8.318 8.318 7.453 0.865 RESID 25 (M): N 117.494 117.494 118.775 -1.281 RESID 25 (M): HA 4.344 4.344 4.752 -0.408 RESID 25 (M): CA 56.843 56.843 55.732 1.111 RESID 25 (M): CB 31.620 31.620 32.644 -1.024 RESID 25 (M): H 8.636 8.636 7.697 0.939 RESID 26 (G): N 104.942 104.942 106.201 -1.259 RESID 26 (G): CA 45.915 45.915 47.436 -1.521 RESID 26 (G): H 8.290 8.290 8.308 -0.018 RESID 27 (H): N 115.046 115.046 117.577 -2.531 RESID 27 (H): HA 4.566 4.566 4.538 0.028 RESID 27 (H): CA 56.626 56.626 56.899 -0.273 RESID 27 (H): CB 29.875 29.875 30.094 -0.219 RESID 27 (H): H 7.206 7.206 8.324 -1.118 RESID 28 (Y): N 114.431 114.431 116.120 -1.689 RESID 28 (Y): HA 4.311 4.311 4.675 -0.364 RESID 28 (Y): CA 61.449 61.449 60.101 1.348 RESID 28 (Y): CB 40.662 40.662 42.398 -1.736 RESID 28 (Y): H 8.199 8.199 7.759 0.440 RESID 29 (C): N 119.776 119.776 119.233 0.543 RESID 29 (C): HA 6.006 6.006 4.812 1.194 RESID 29 (C): CA 51.384 51.384 57.937 -6.553 RESID 29 (C): CB 37.055 37.055 27.342 9.713 RESID 29 (C): H 8.466 8.466 9.102 -0.636 RESID 30 (K): N 119.011 119.011 125.417 -6.406 RESID 30 (K): HA 3.594 3.594 4.256 -0.662 RESID 30 (K): CA 61.244 61.244 58.284 2.960 RESID 30 (K): CB 34.240 34.240 32.681 1.558 RESID 30 (K): H 8.872 8.872 7.995 0.877 RESID 31 (K): N 117.963 117.963 120.155 -2.192 RESID 31 (K): HA 4.028 4.028 3.881 0.147 RESID 31 (K): CA 58.969 58.969 59.327 -0.358 RESID 31 (K): CB 32.325 32.325 31.709 0.616 RESID 31 (K): H 7.183 7.183 8.441 -1.258 RESID 32 (A): N 129.495 129.495 119.234 10.261 RESID 32 (A): HA 4.114 4.114 4.244 -0.130 RESID 32 (A): CA 55.145 55.145 53.664 1.481 RESID 32 (A): CB 18.092 18.092 18.666 -0.574 RESID 32 (A): H 11.370 11.370 8.298 3.072 RESID 33 (C): N 109.017 109.017 115.333 -6.316 RESID 33 (C): HA 4.895 4.895 4.539 0.356 RESID 33 (C): CA 54.274 54.274 58.410 -4.136 RESID 33 (C): CB 37.793 37.793 30.644 7.149 RESID 33 (C): H 7.904 7.904 7.156 0.748 RESID 34 (G): N 110.854 110.854 109.788 1.066 RESID 34 (G): CA 47.128 47.128 46.056 1.072 RESID 34 (G): H 8.130 8.130 8.777 -0.647 RESID 35 (L): N 118.448 118.448 118.541 -0.093 RESID 35 (L): HA 4.498 4.498 4.574 -0.076 RESID 35 (L): CA 54.259 54.259 55.404 -1.145 RESID 35 (L): CB 41.868 41.868 42.731 -0.863 RESID 35 (L): H 8.601 8.601 7.269 1.332 N HA C CA CB H RESID 3 (E): 2.849 0.349 ----- 0.888 0.016 -0.025 RESID 4 (D): 1.374 0.421 ----- 0.720 2.582 0.194 RESID 5 (L): -3.049 0.352 ----- -0.764 0.832 0.840 RESID 6 (N): -0.032 0.128 ----- 0.532 2.046 -0.184 RESID 7 (A): 2.888 0.066 ----- 0.254 -0.321 0.311 RESID 8 (H): 0.007 0.013 ----- 7.375 -3.015 1.834 RESID 9 (C): -2.884 0.537 ----- -3.633 10.484 -0.365 RESID 10 (E): 0.893 0.172 ----- 0.476 -1.121 0.530 RESID 11 (M): 3.739 -0.096 ----- -0.245 -0.318 -0.064 RESID 12 (W): 0.228 0.344 ----- 1.762 0.655 0.244 RESID 13 (Q): 3.789 0.086 ----- 0.635 -0.911 0.135 RESID 14 (Q): -6.577 -0.175 ----- 0.561 -0.230 -0.121 RESID 15 (L): -0.854 -0.121 ----- -0.071 1.137 0.105 RESID 16 (G): -0.044 ----- ----- 0.739 ----- -0.147 RESID 17 (H): -3.781 -0.074 ----- -1.222 -0.209 -0.574 RESID 18 (C): 2.746 -0.485 ----- -2.223 11.276 1.029 RESID 19 (Q): -4.586 0.237 ----- -0.778 0.067 -0.582 RESID 20 (Y): 0.300 -0.034 ----- -0.250 -0.828 -0.787 RESID 21 (S): 8.802 -0.149 ----- 0.350 -0.826 -0.069 RESID 22 (P): ----- -0.345 ----- 1.480 -0.459 ----- RESID 23 (K): 2.677 0.128 ----- 0.528 0.120 -0.403 RESID 24 (Y): 7.233 -0.472 ----- -3.522 0.144 0.865 RESID 25 (M): -1.281 -0.408 ----- 1.111 -1.024 0.939 RESID 26 (G): -1.259 ----- ----- -1.521 ----- -0.018 RESID 27 (H): -2.531 0.028 ----- -0.273 -0.219 -1.118 RESID 28 (Y): -1.689 -0.364 ----- 1.348 -1.736 0.440 RESID 29 (C): 0.543 1.194 ----- -6.553 9.713 -0.636 RESID 30 (K): -6.406 -0.662 ----- 2.960 1.558 0.877 RESID 31 (K): -2.192 0.147 ----- -0.358 0.616 -1.258 RESID 32 (A): 10.261 -0.130 ----- 1.481 -0.574 3.072 RESID 33 (C): -6.316 0.356 ----- -4.136 7.149 0.748 RESID 34 (G): 1.066 ----- ----- 1.072 ----- -0.647 RESID 35 (L): -0.093 -0.076 ----- -1.145 -0.863 1.332 DATA CS_STAT_INFO N RMS: 3.893 ppm Count: 33 Average Difference: -0.252 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 34 Average Difference: -0.059 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.307 ppm Count: 33 Average Difference: 0.073 +/- 2.342 ppm DATA CS_STAT_INFO CB RMS: 4.262 ppm Count: 31 Average Difference: -1.543 +/- 4.038 ppm DATA CS_STAT_INFO HN RMS: 0.878 ppm Count: 33 Average Difference: -0.208 +/- 0.866 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 121.125 5.252 RESID 2 (C): CB 38.890 38.890 27.246 11.644 RESID 2 (C): H 9.029 9.029 8.433 0.596 RESID 3 (E): N 124.885 124.885 122.814 2.071 RESID 3 (E): HA 4.706 4.706 4.329 0.377 RESID 3 (E): CA 55.882 55.882 55.208 0.674 RESID 3 (E): CB 32.564 32.564 32.149 0.415 RESID 3 (E): H 8.376 8.376 8.403 -0.027 RESID 4 (D): N 121.930 121.930 119.992 1.938 RESID 4 (D): HA 5.148 5.148 4.663 0.485 RESID 4 (D): CA 55.056 55.056 54.600 0.456 RESID 4 (D): CB 43.228 43.228 40.980 2.248 RESID 4 (D): H 8.876 8.876 8.684 0.192 RESID 5 (L): N 119.092 119.092 121.350 -2.258 RESID 5 (L): HA 4.700 4.700 4.395 0.305 RESID 5 (L): CA 54.430 54.430 54.962 -0.532 RESID 5 (L): CB 43.361 43.361 42.645 0.716 RESID 5 (L): H 9.373 9.373 8.447 0.926 RESID 6 (N): N 117.782 117.782 117.887 -0.105 RESID 6 (N): HA 4.918 4.918 4.806 0.112 RESID 6 (N): CA 53.017 53.017 52.482 0.535 RESID 6 (N): CB 42.915 42.915 41.012 1.903 RESID 6 (N): H 7.398 7.398 7.593 -0.195 RESID 7 (A): N 130.815 130.815 127.690 3.125 RESID 7 (A): HA 4.152 4.152 4.064 0.088 RESID 7 (A): CA 54.108 54.108 53.895 0.214 RESID 7 (A): CB 18.370 18.370 18.748 -0.378 RESID 7 (A): H 9.016 9.016 8.698 0.318 RESID 8 (H): N 114.507 114.507 114.726 -0.219 RESID 8 (H): HA 4.335 4.335 4.273 0.062 RESID 8 (H): CA 62.017 62.017 54.738 7.279 RESID 8 (H): CB 25.596 25.596 28.461 -2.865 RESID 8 (H): H 9.346 9.346 7.725 1.621 RESID 9 (C): N 116.419 116.419 119.387 -2.968 RESID 9 (C): HA 4.434 4.434 3.978 0.456 RESID 9 (C): CA 59.789 59.789 63.397 -3.608 RESID 9 (C): CB 36.932 36.932 26.393 10.539 RESID 9 (C): H 7.505 7.505 7.882 -0.377 RESID 10 (E): N 119.951 119.951 119.123 0.828 RESID 10 (E): HA 4.082 4.082 3.915 0.167 RESID 10 (E): CA 60.177 60.177 59.708 0.469 RESID 10 (E): CB 28.147 28.147 29.272 -1.125 RESID 10 (E): H 8.848 8.848 8.242 0.606 RESID 11 (M): N 121.293 121.293 118.036 3.257 RESID 11 (M): HA 4.107 4.107 4.030 0.077 RESID 11 (M): CA 58.574 58.574 59.004 -0.430 RESID 11 (M): CB 31.841 31.841 32.141 -0.300 RESID 11 (M): H 7.920 7.920 7.933 -0.013 RESID 12 (W): N 118.764 118.764 119.265 -0.501 RESID 12 (W): HA 4.245 4.245 3.437 0.808 RESID 12 (W): CA 58.110 58.110 56.700 1.410 RESID 12 (W): CB 28.680 28.680 27.761 0.919 RESID 12 (W): H 8.383 8.383 8.358 0.025 RESID 13 (Q): N 123.583 123.583 119.495 4.088 RESID 13 (Q): HA 4.235 4.235 4.134 0.101 RESID 13 (Q): CA 59.211 59.211 58.579 0.632 RESID 13 (Q): CB 26.889 26.889 27.888 -0.999 RESID 13 (Q): H 9.051 9.051 8.755 0.296 RESID 14 (Q): N 114.111 114.111 120.426 -6.315 RESID 14 (Q): HA 3.975 3.975 4.161 -0.186 RESID 14 (Q): CA 58.935 58.935 58.312 0.623 RESID 14 (Q): CB 27.999 27.999 28.441 -0.442 RESID 14 (Q): H 8.359 8.359 8.475 -0.116 RESID 15 (L): N 117.658 117.658 119.059 -1.401 RESID 15 (L): HA 4.471 4.471 4.522 -0.051 RESID 15 (L): CA 54.794 54.794 55.072 -0.278 RESID 15 (L): CB 43.107 43.107 42.384 0.723 RESID 15 (L): H 7.553 7.553 7.708 -0.155 RESID 16 (G): N 106.380 106.380 106.173 0.207 RESID 16 (G): CA 46.260 46.260 45.429 0.831 RESID 16 (G): H 7.859 7.859 7.921 -0.062 RESID 17 (H): N 116.016 116.016 119.585 -3.569 RESID 17 (H): HA 4.233 4.233 4.329 -0.096 RESID 17 (H): CA 58.912 58.912 60.076 -1.164 RESID 17 (H): CB 29.782 29.782 30.027 -0.245 RESID 17 (H): H 8.606 8.606 9.327 -0.721 RESID 18 (C): N 119.185 119.185 115.675 3.510 RESID 18 (C): HA 4.020 4.020 4.416 -0.396 RESID 18 (C): CA 59.405 59.405 61.608 -2.203 RESID 18 (C): CB 37.937 37.937 26.570 11.367 RESID 18 (C): H 9.681 9.681 8.570 1.111 RESID 19 (Q): N 114.091 114.091 118.511 -4.420 RESID 19 (Q): HA 4.284 4.284 4.013 0.271 RESID 19 (Q): CA 57.548 57.548 58.418 -0.870 RESID 19 (Q): CB 28.742 28.742 28.574 0.168 RESID 19 (Q): H 7.173 7.173 7.757 -0.584 RESID 20 (Y): N 116.340 116.340 115.666 0.674 RESID 20 (Y): HA 4.633 4.633 4.685 -0.052 RESID 20 (Y): CA 58.801 58.801 58.865 -0.064 RESID 20 (Y): CB 38.974 38.974 39.918 -0.944 RESID 20 (Y): H 7.442 7.442 8.027 -0.585 RESID 21 (S): N 123.873 123.873 114.687 9.186 RESID 21 (S): HA 4.933 4.933 5.121 -0.188 RESID 21 (S): CA 54.779 54.779 54.180 0.599 RESID 21 (S): CB 63.040 63.040 63.861 -0.821 RESID 21 (S): H 8.372 8.372 8.553 -0.181 RESID 22 (P): HA 4.243 4.243 4.581 -0.338 RESID 22 (P): CA 65.637 65.637 64.288 1.349 RESID 22 (P): CB 31.840 31.840 32.284 -0.444 RESID 23 (K): N 121.196 121.196 118.676 2.520 RESID 23 (K): HA 4.126 4.126 4.015 0.111 RESID 23 (K): CA 59.531 59.531 59.136 0.395 RESID 23 (K): CB 31.668 31.668 31.722 -0.054 RESID 23 (K): H 8.225 8.225 8.719 -0.494 RESID 24 (Y): N 120.716 120.716 114.034 6.682 RESID 24 (Y): HA 4.324 4.324 4.841 -0.517 RESID 24 (Y): CA 55.347 55.347 58.897 -3.550 RESID 24 (Y): CB 39.369 39.369 38.974 0.395 RESID 24 (Y): H 8.318 8.318 7.629 0.689 RESID 25 (M): N 117.494 117.494 119.989 -2.495 RESID 25 (M): HA 4.344 4.344 4.577 -0.233 RESID 25 (M): CA 56.843 56.843 56.461 0.382 RESID 25 (M): CB 31.620 31.620 32.122 -0.502 RESID 25 (M): H 8.636 8.636 7.966 0.670 RESID 26 (G): N 104.942 104.942 105.715 -0.773 RESID 26 (G): CA 45.915 45.915 47.462 -1.547 RESID 26 (G): H 8.290 8.290 8.117 0.173 RESID 27 (H): N 115.046 115.046 117.752 -2.706 RESID 27 (H): HA 4.566 4.566 4.544 0.022 RESID 27 (H): CA 56.626 56.626 56.980 -0.354 RESID 27 (H): CB 29.875 29.875 30.104 -0.229 RESID 27 (H): H 7.206 7.206 8.337 -1.131 RESID 28 (Y): N 114.431 114.431 116.398 -1.967 RESID 28 (Y): HA 4.311 4.311 4.663 -0.352 RESID 28 (Y): CA 61.449 61.449 60.145 1.304 RESID 28 (Y): CB 40.662 40.662 42.299 -1.637 RESID 28 (Y): H 8.199 8.199 7.712 0.487 RESID 29 (C): N 119.776 119.776 119.744 0.032 RESID 29 (C): HA 6.006 6.006 4.871 1.135 RESID 29 (C): CA 51.384 51.384 58.374 -6.990 RESID 29 (C): CB 37.055 37.055 27.637 9.418 RESID 29 (C): H 8.466 8.466 9.029 -0.563 RESID 30 (K): N 119.011 119.011 125.420 -6.409 RESID 30 (K): HA 3.594 3.594 4.262 -0.668 RESID 30 (K): CA 61.244 61.244 58.433 2.811 RESID 30 (K): CB 34.240 34.240 32.651 1.589 RESID 30 (K): H 8.872 8.872 8.687 0.185 RESID 31 (K): N 117.963 117.963 120.368 -2.405 RESID 31 (K): HA 4.028 4.028 3.870 0.158 RESID 31 (K): CA 58.969 58.969 59.318 -0.349 RESID 31 (K): CB 32.325 32.325 31.654 0.671 RESID 31 (K): H 7.183 7.183 8.445 -1.262 RESID 32 (A): N 129.495 129.495 120.032 9.463 RESID 32 (A): HA 4.114 4.114 4.272 -0.158 RESID 32 (A): CA 55.145 55.145 53.589 1.556 RESID 32 (A): CB 18.092 18.092 18.611 -0.519 RESID 32 (A): H 11.370 11.370 8.320 3.050 RESID 33 (C): N 109.017 109.017 115.365 -6.348 RESID 33 (C): HA 4.895 4.895 4.676 0.219 RESID 33 (C): CA 54.274 54.274 58.019 -3.745 RESID 33 (C): CB 37.793 37.793 29.881 7.912 RESID 33 (C): H 7.904 7.904 7.229 0.675 RESID 34 (G): N 110.854 110.854 110.329 0.525 RESID 34 (G): CA 47.128 47.128 46.160 0.968 RESID 34 (G): H 8.130 8.130 8.788 -0.658 RESID 35 (L): N 118.448 118.448 118.955 -0.507 RESID 35 (L): HA 4.498 4.498 4.554 -0.056 RESID 35 (L): CA 54.259 54.259 55.578 -1.319 RESID 35 (L): CB 41.868 41.868 42.964 -1.096 RESID 35 (L): H 8.601 8.601 7.785 0.816 N HA C CA CB H RESID 3 (E): 2.071 0.377 ----- 0.674 0.415 -0.027 RESID 4 (D): 1.938 0.485 ----- 0.456 2.248 0.192 RESID 5 (L): -2.258 0.305 ----- -0.532 0.716 0.926 RESID 6 (N): -0.105 0.112 ----- 0.535 1.903 -0.195 RESID 7 (A): 3.125 0.088 ----- 0.214 -0.378 0.318 RESID 8 (H): -0.219 0.062 ----- 7.279 -2.865 1.621 RESID 9 (C): -2.968 0.456 ----- -3.608 10.539 -0.377 RESID 10 (E): 0.828 0.167 ----- 0.469 -1.125 0.606 RESID 11 (M): 3.257 0.077 ----- -0.430 -0.300 -0.013 RESID 12 (W): -0.501 0.808 ----- 1.410 0.919 0.025 RESID 13 (Q): 4.088 0.101 ----- 0.632 -0.999 0.296 RESID 14 (Q): -6.315 -0.186 ----- 0.623 -0.442 -0.116 RESID 15 (L): -1.401 -0.051 ----- -0.278 0.723 -0.155 RESID 16 (G): 0.207 ----- ----- 0.831 ----- -0.062 RESID 17 (H): -3.569 -0.096 ----- -1.164 -0.245 -0.721 RESID 18 (C): 3.510 -0.396 ----- -2.203 11.367 1.111 RESID 19 (Q): -4.420 0.271 ----- -0.870 0.168 -0.584 RESID 20 (Y): 0.674 -0.052 ----- -0.064 -0.944 -0.585 RESID 21 (S): 9.186 -0.188 ----- 0.599 -0.821 -0.181 RESID 22 (P): ----- -0.338 ----- 1.349 -0.444 ----- RESID 23 (K): 2.520 0.111 ----- 0.395 -0.054 -0.494 RESID 24 (Y): 6.682 -0.517 ----- -3.550 0.395 0.689 RESID 25 (M): -2.495 -0.233 ----- 0.382 -0.502 0.670 RESID 26 (G): -0.773 ----- ----- -1.547 ----- 0.173 RESID 27 (H): -2.706 0.022 ----- -0.354 -0.229 -1.131 RESID 28 (Y): -1.967 -0.352 ----- 1.304 -1.637 0.487 RESID 29 (C): 0.032 1.135 ----- -6.990 9.418 -0.563 RESID 30 (K): -6.409 -0.668 ----- 2.811 1.589 0.185 RESID 31 (K): -2.405 0.158 ----- -0.349 0.671 -1.262 RESID 32 (A): 9.463 -0.158 ----- 1.556 -0.519 3.050 RESID 33 (C): -6.348 0.219 ----- -3.745 7.912 0.675 RESID 34 (G): 0.525 ----- ----- 0.968 ----- -0.658 RESID 35 (L): -0.507 -0.056 ----- -1.319 -1.096 0.816 DATA CS_STAT_INFO N RMS: 3.913 ppm Count: 33 Average Difference: -0.242 +/- 3.966 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 34 Average Difference: -0.078 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.293 ppm Count: 33 Average Difference: 0.137 +/- 2.324 ppm DATA CS_STAT_INFO CB RMS: 4.244 ppm Count: 31 Average Difference: -1.549 +/- 4.016 ppm DATA CS_STAT_INFO HN RMS: 0.828 ppm Count: 33 Average Difference: -0.161 +/- 0.825 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.760 3.617 RESID 2 (C): CB 38.890 38.890 28.278 10.612 RESID 2 (C): H 9.029 9.029 8.488 0.541 RESID 3 (E): N 124.885 124.885 122.604 2.281 RESID 3 (E): HA 4.706 4.706 4.341 0.365 RESID 3 (E): CA 55.882 55.882 55.112 0.770 RESID 3 (E): CB 32.564 32.564 32.343 0.221 RESID 3 (E): H 8.376 8.376 8.344 0.032 RESID 4 (D): N 121.930 121.930 120.055 1.875 RESID 4 (D): HA 5.148 5.148 4.658 0.490 RESID 4 (D): CA 55.056 55.056 54.718 0.338 RESID 4 (D): CB 43.228 43.228 40.781 2.447 RESID 4 (D): H 8.876 8.876 8.699 0.177 RESID 5 (L): N 119.092 119.092 121.521 -2.429 RESID 5 (L): HA 4.700 4.700 4.408 0.292 RESID 5 (L): CA 54.430 54.430 54.781 -0.351 RESID 5 (L): CB 43.361 43.361 42.688 0.673 RESID 5 (L): H 9.373 9.373 8.348 1.025 RESID 6 (N): N 117.782 117.782 118.089 -0.307 RESID 6 (N): HA 4.918 4.918 4.806 0.112 RESID 6 (N): CA 53.017 53.017 52.493 0.524 RESID 6 (N): CB 42.915 42.915 40.962 1.953 RESID 6 (N): H 7.398 7.398 7.622 -0.224 RESID 7 (A): N 130.815 130.815 127.782 3.033 RESID 7 (A): HA 4.152 4.152 4.103 0.049 RESID 7 (A): CA 54.108 54.108 53.860 0.248 RESID 7 (A): CB 18.370 18.370 18.677 -0.307 RESID 7 (A): H 9.016 9.016 8.710 0.306 RESID 8 (H): N 114.507 114.507 114.429 0.078 RESID 8 (H): HA 4.335 4.335 4.325 0.010 RESID 8 (H): CA 62.017 62.017 54.606 7.411 RESID 8 (H): CB 25.596 25.596 28.614 -3.018 RESID 8 (H): H 9.346 9.346 7.649 1.697 RESID 9 (C): N 116.419 116.419 118.891 -2.472 RESID 9 (C): HA 4.434 4.434 3.927 0.507 RESID 9 (C): CA 59.789 59.789 63.257 -3.468 RESID 9 (C): CB 36.932 36.932 26.460 10.472 RESID 9 (C): H 7.505 7.505 7.754 -0.249 RESID 10 (E): N 119.951 119.951 118.704 1.247 RESID 10 (E): HA 4.082 4.082 4.018 0.064 RESID 10 (E): CA 60.177 60.177 59.607 0.570 RESID 10 (E): CB 28.147 28.147 29.110 -0.964 RESID 10 (E): H 8.848 8.848 8.445 0.403 RESID 11 (M): N 121.293 121.293 117.648 3.645 RESID 11 (M): HA 4.107 4.107 4.294 -0.187 RESID 11 (M): CA 58.574 58.574 58.003 0.571 RESID 11 (M): CB 31.841 31.841 31.252 0.589 RESID 11 (M): H 7.920 7.920 7.935 -0.015 RESID 12 (W): N 118.764 118.764 118.647 0.117 RESID 12 (W): HA 4.245 4.245 3.919 0.326 RESID 12 (W): CA 58.110 58.110 56.432 1.678 RESID 12 (W): CB 28.680 28.680 27.938 0.742 RESID 12 (W): H 8.383 8.383 8.106 0.277 RESID 13 (Q): N 123.583 123.583 119.680 3.903 RESID 13 (Q): HA 4.235 4.235 4.151 0.084 RESID 13 (Q): CA 59.211 59.211 58.553 0.657 RESID 13 (Q): CB 26.889 26.889 27.795 -0.906 RESID 13 (Q): H 9.051 9.051 8.768 0.283 RESID 14 (Q): N 114.111 114.111 119.776 -5.665 RESID 14 (Q): HA 3.975 3.975 4.155 -0.180 RESID 14 (Q): CA 58.935 58.935 58.419 0.516 RESID 14 (Q): CB 27.999 27.999 28.386 -0.387 RESID 14 (Q): H 8.359 8.359 8.349 0.010 RESID 15 (L): N 117.658 117.658 118.281 -0.623 RESID 15 (L): HA 4.471 4.471 4.608 -0.137 RESID 15 (L): CA 54.794 54.794 54.848 -0.054 RESID 15 (L): CB 43.107 43.107 42.008 1.099 RESID 15 (L): H 7.553 7.553 7.439 0.114 RESID 16 (G): N 106.380 106.380 106.328 0.052 RESID 16 (G): CA 46.260 46.260 45.362 0.898 RESID 16 (G): H 7.859 7.859 8.014 -0.155 RESID 17 (H): N 116.016 116.016 120.010 -3.994 RESID 17 (H): HA 4.233 4.233 4.289 -0.056 RESID 17 (H): CA 58.912 58.912 60.165 -1.253 RESID 17 (H): CB 29.782 29.782 29.998 -0.216 RESID 17 (H): H 8.606 8.606 9.137 -0.531 RESID 18 (C): N 119.185 119.185 116.335 2.850 RESID 18 (C): HA 4.020 4.020 4.483 -0.463 RESID 18 (C): CA 59.405 59.405 61.678 -2.273 RESID 18 (C): CB 37.937 37.937 26.536 11.401 RESID 18 (C): H 9.681 9.681 8.642 1.039 RESID 19 (Q): N 114.091 114.091 118.521 -4.430 RESID 19 (Q): HA 4.284 4.284 4.064 0.220 RESID 19 (Q): CA 57.548 57.548 58.292 -0.744 RESID 19 (Q): CB 28.742 28.742 28.702 0.040 RESID 19 (Q): H 7.173 7.173 7.686 -0.513 RESID 20 (Y): N 116.340 116.340 115.796 0.544 RESID 20 (Y): HA 4.633 4.633 4.686 -0.053 RESID 20 (Y): CA 58.801 58.801 58.698 0.103 RESID 20 (Y): CB 38.974 38.974 39.804 -0.830 RESID 20 (Y): H 7.442 7.442 8.311 -0.869 RESID 21 (S): N 123.873 123.873 115.303 8.570 RESID 21 (S): HA 4.933 4.933 5.071 -0.138 RESID 21 (S): CA 54.779 54.779 54.624 0.155 RESID 21 (S): CB 63.040 63.040 64.044 -1.004 RESID 21 (S): H 8.372 8.372 8.426 -0.054 RESID 22 (P): HA 4.243 4.243 4.526 -0.283 RESID 22 (P): CA 65.637 65.637 64.125 1.512 RESID 22 (P): CB 31.840 31.840 32.059 -0.219 RESID 23 (K): N 121.196 121.196 119.231 1.965 RESID 23 (K): HA 4.126 4.126 3.953 0.173 RESID 23 (K): CA 59.531 59.531 58.807 0.724 RESID 23 (K): CB 31.668 31.668 31.701 -0.033 RESID 23 (K): H 8.225 8.225 8.483 -0.258 RESID 24 (Y): N 120.716 120.716 113.791 6.925 RESID 24 (Y): HA 4.324 4.324 4.808 -0.484 RESID 24 (Y): CA 55.347 55.347 58.815 -3.468 RESID 24 (Y): CB 39.369 39.369 39.119 0.250 RESID 24 (Y): H 8.318 8.318 7.417 0.901 RESID 25 (M): N 117.494 117.494 118.955 -1.461 RESID 25 (M): HA 4.344 4.344 4.715 -0.371 RESID 25 (M): CA 56.843 56.843 55.749 1.094 RESID 25 (M): CB 31.620 31.620 32.544 -0.924 RESID 25 (M): H 8.636 8.636 7.678 0.958 RESID 26 (G): N 104.942 104.942 106.371 -1.429 RESID 26 (G): CA 45.915 45.915 47.258 -1.343 RESID 26 (G): H 8.290 8.290 8.218 0.072 RESID 27 (H): N 115.046 115.046 117.118 -2.072 RESID 27 (H): HA 4.566 4.566 4.494 0.072 RESID 27 (H): CA 56.626 56.626 57.131 -0.505 RESID 27 (H): CB 29.875 29.875 29.886 -0.011 RESID 27 (H): H 7.206 7.206 8.355 -1.149 RESID 28 (Y): N 114.431 114.431 116.407 -1.976 RESID 28 (Y): HA 4.311 4.311 4.690 -0.379 RESID 28 (Y): CA 61.449 61.449 60.120 1.329 RESID 28 (Y): CB 40.662 40.662 42.423 -1.761 RESID 28 (Y): H 8.199 8.199 7.742 0.457 RESID 29 (C): N 119.776 119.776 119.838 -0.062 RESID 29 (C): HA 6.006 6.006 4.838 1.168 RESID 29 (C): CA 51.384 51.384 58.370 -6.986 RESID 29 (C): CB 37.055 37.055 27.607 9.448 RESID 29 (C): H 8.466 8.466 9.029 -0.563 RESID 30 (K): N 119.011 119.011 124.916 -5.905 RESID 30 (K): HA 3.594 3.594 4.226 -0.632 RESID 30 (K): CA 61.244 61.244 58.607 2.637 RESID 30 (K): CB 34.240 34.240 32.540 1.700 RESID 30 (K): H 8.872 8.872 8.712 0.160 RESID 31 (K): N 117.963 117.963 120.190 -2.227 RESID 31 (K): HA 4.028 4.028 3.873 0.155 RESID 31 (K): CA 58.969 58.969 59.356 -0.387 RESID 31 (K): CB 32.325 32.325 31.656 0.669 RESID 31 (K): H 7.183 7.183 8.441 -1.258 RESID 32 (A): N 129.495 129.495 118.546 10.949 RESID 32 (A): HA 4.114 4.114 4.224 -0.110 RESID 32 (A): CA 55.145 55.145 53.410 1.735 RESID 32 (A): CB 18.092 18.092 18.647 -0.555 RESID 32 (A): H 11.370 11.370 8.283 3.087 RESID 33 (C): N 109.017 109.017 115.602 -6.585 RESID 33 (C): HA 4.895 4.895 4.584 0.311 RESID 33 (C): CA 54.274 54.274 58.465 -4.191 RESID 33 (C): CB 37.793 37.793 30.827 6.966 RESID 33 (C): H 7.904 7.904 7.502 0.402 RESID 34 (G): N 110.854 110.854 110.373 0.481 RESID 34 (G): CA 47.128 47.128 46.607 0.521 RESID 34 (G): H 8.130 8.130 8.827 -0.697 RESID 35 (L): N 118.448 118.448 119.375 -0.927 RESID 35 (L): HA 4.498 4.498 4.321 0.177 RESID 35 (L): CA 54.259 54.259 55.940 -1.681 RESID 35 (L): CB 41.868 41.868 42.430 -0.562 RESID 35 (L): H 8.601 8.601 7.793 0.808 N HA C CA CB H RESID 3 (E): 2.281 0.365 ----- 0.770 0.221 0.032 RESID 4 (D): 1.875 0.490 ----- 0.338 2.447 0.177 RESID 5 (L): -2.429 0.292 ----- -0.351 0.673 1.025 RESID 6 (N): -0.307 0.112 ----- 0.524 1.953 -0.224 RESID 7 (A): 3.033 0.049 ----- 0.248 -0.307 0.306 RESID 8 (H): 0.078 0.010 ----- 7.411 -3.018 1.697 RESID 9 (C): -2.472 0.507 ----- -3.468 10.472 -0.249 RESID 10 (E): 1.247 0.064 ----- 0.570 -0.964 0.403 RESID 11 (M): 3.645 -0.187 ----- 0.571 0.589 -0.015 RESID 12 (W): 0.117 0.326 ----- 1.678 0.742 0.277 RESID 13 (Q): 3.903 0.084 ----- 0.657 -0.906 0.283 RESID 14 (Q): -5.665 -0.180 ----- 0.516 -0.387 0.010 RESID 15 (L): -0.623 -0.137 ----- -0.054 1.099 0.114 RESID 16 (G): 0.052 ----- ----- 0.898 ----- -0.155 RESID 17 (H): -3.994 -0.056 ----- -1.253 -0.216 -0.531 RESID 18 (C): 2.850 -0.463 ----- -2.273 11.401 1.039 RESID 19 (Q): -4.430 0.220 ----- -0.744 0.040 -0.513 RESID 20 (Y): 0.544 -0.053 ----- 0.103 -0.830 -0.869 RESID 21 (S): 8.570 -0.138 ----- 0.155 -1.004 -0.054 RESID 22 (P): ----- -0.283 ----- 1.512 -0.219 ----- RESID 23 (K): 1.965 0.173 ----- 0.724 -0.033 -0.258 RESID 24 (Y): 6.925 -0.484 ----- -3.468 0.250 0.901 RESID 25 (M): -1.461 -0.371 ----- 1.094 -0.924 0.958 RESID 26 (G): -1.429 ----- ----- -1.343 ----- 0.072 RESID 27 (H): -2.072 0.072 ----- -0.505 -0.011 -1.149 RESID 28 (Y): -1.976 -0.379 ----- 1.329 -1.761 0.457 RESID 29 (C): -0.062 1.168 ----- -6.986 9.448 -0.563 RESID 30 (K): -5.905 -0.632 ----- 2.637 1.700 0.160 RESID 31 (K): -2.227 0.155 ----- -0.387 0.669 -1.258 RESID 32 (A): 10.949 -0.110 ----- 1.735 -0.555 3.087 RESID 33 (C): -6.585 0.311 ----- -4.191 6.966 0.402 RESID 34 (G): 0.481 ----- ----- 0.521 ----- -0.697 RESID 35 (L): -0.927 0.177 ----- -1.681 -0.562 0.808 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 33 Average Difference: -0.290 +/- 3.908 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 34 Average Difference: -0.073 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.334 ppm Count: 33 Average Difference: 0.082 +/- 2.369 ppm DATA CS_STAT_INFO CB RMS: 4.109 ppm Count: 31 Average Difference: -1.535 +/- 3.874 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 33 Average Difference: -0.188 +/- 0.831 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 121.203 5.174 RESID 2 (C): CB 38.890 38.890 27.614 11.276 RESID 2 (C): H 9.029 9.029 8.447 0.582 RESID 3 (E): N 124.885 124.885 122.668 2.217 RESID 3 (E): HA 4.706 4.706 4.333 0.373 RESID 3 (E): CA 55.882 55.882 55.132 0.750 RESID 3 (E): CB 32.564 32.564 32.248 0.316 RESID 3 (E): H 8.376 8.376 8.323 0.053 RESID 4 (D): N 121.930 121.930 119.859 2.071 RESID 4 (D): HA 5.148 5.148 4.652 0.496 RESID 4 (D): CA 55.056 55.056 54.636 0.420 RESID 4 (D): CB 43.228 43.228 40.885 2.343 RESID 4 (D): H 8.876 8.876 8.689 0.187 RESID 5 (L): N 119.092 119.092 121.226 -2.134 RESID 5 (L): HA 4.700 4.700 4.405 0.295 RESID 5 (L): CA 54.430 54.430 54.821 -0.391 RESID 5 (L): CB 43.361 43.361 42.671 0.690 RESID 5 (L): H 9.373 9.373 8.071 1.302 RESID 6 (N): N 117.782 117.782 117.556 0.226 RESID 6 (N): HA 4.918 4.918 4.812 0.106 RESID 6 (N): CA 53.017 53.017 52.190 0.827 RESID 6 (N): CB 42.915 42.915 40.634 2.281 RESID 6 (N): H 7.398 7.398 7.602 -0.204 RESID 7 (A): N 130.815 130.815 127.512 3.303 RESID 7 (A): HA 4.152 4.152 4.007 0.145 RESID 7 (A): CA 54.108 54.108 54.257 -0.149 RESID 7 (A): CB 18.370 18.370 18.422 -0.052 RESID 7 (A): H 9.016 9.016 8.591 0.425 RESID 8 (H): N 114.507 114.507 114.280 0.227 RESID 8 (H): HA 4.335 4.335 4.319 0.016 RESID 8 (H): CA 62.017 62.017 54.850 7.167 RESID 8 (H): CB 25.596 25.596 28.523 -2.927 RESID 8 (H): H 9.346 9.346 7.779 1.567 RESID 9 (C): N 116.419 116.419 119.059 -2.640 RESID 9 (C): HA 4.434 4.434 3.818 0.616 RESID 9 (C): CA 59.789 59.789 63.267 -3.478 RESID 9 (C): CB 36.932 36.932 26.883 10.049 RESID 9 (C): H 7.505 7.505 7.703 -0.198 RESID 10 (E): N 119.951 119.951 118.274 1.677 RESID 10 (E): HA 4.082 4.082 3.895 0.187 RESID 10 (E): CA 60.177 60.177 59.351 0.826 RESID 10 (E): CB 28.147 28.147 29.212 -1.065 RESID 10 (E): H 8.848 8.848 8.392 0.456 RESID 11 (M): N 121.293 121.293 118.952 2.341 RESID 11 (M): HA 4.107 4.107 4.096 0.011 RESID 11 (M): CA 58.574 58.574 58.383 0.191 RESID 11 (M): CB 31.841 31.841 32.207 -0.366 RESID 11 (M): H 7.920 7.920 7.909 0.011 RESID 12 (W): N 118.764 118.764 117.573 1.191 RESID 12 (W): HA 4.245 4.245 3.959 0.286 RESID 12 (W): CA 58.110 58.110 56.532 1.577 RESID 12 (W): CB 28.680 28.680 28.147 0.533 RESID 12 (W): H 8.383 8.383 7.865 0.518 RESID 13 (Q): N 123.583 123.583 119.968 3.615 RESID 13 (Q): HA 4.235 4.235 4.145 0.090 RESID 13 (Q): CA 59.211 59.211 58.601 0.610 RESID 13 (Q): CB 26.889 26.889 27.756 -0.867 RESID 13 (Q): H 9.051 9.051 8.597 0.454 RESID 14 (Q): N 114.111 114.111 120.616 -6.505 RESID 14 (Q): HA 3.975 3.975 4.147 -0.172 RESID 14 (Q): CA 58.935 58.935 58.361 0.574 RESID 14 (Q): CB 27.999 27.999 28.235 -0.236 RESID 14 (Q): H 8.359 8.359 8.380 -0.021 RESID 15 (L): N 117.658 117.658 118.376 -0.718 RESID 15 (L): HA 4.471 4.471 4.594 -0.123 RESID 15 (L): CA 54.794 54.794 54.838 -0.044 RESID 15 (L): CB 43.107 43.107 42.013 1.094 RESID 15 (L): H 7.553 7.553 7.416 0.137 RESID 16 (G): N 106.380 106.380 106.306 0.074 RESID 16 (G): CA 46.260 46.260 45.465 0.795 RESID 16 (G): H 7.859 7.859 8.086 -0.227 RESID 17 (H): N 116.016 116.016 119.871 -3.855 RESID 17 (H): HA 4.233 4.233 4.309 -0.076 RESID 17 (H): CA 58.912 58.912 60.251 -1.339 RESID 17 (H): CB 29.782 29.782 30.071 -0.289 RESID 17 (H): H 8.606 8.606 9.161 -0.555 RESID 18 (C): N 119.185 119.185 115.435 3.750 RESID 18 (C): HA 4.020 4.020 4.448 -0.428 RESID 18 (C): CA 59.405 59.405 61.545 -2.140 RESID 18 (C): CB 37.937 37.937 26.602 11.335 RESID 18 (C): H 9.681 9.681 8.566 1.115 RESID 19 (Q): N 114.091 114.091 118.632 -4.541 RESID 19 (Q): HA 4.284 4.284 4.012 0.272 RESID 19 (Q): CA 57.548 57.548 58.456 -0.908 RESID 19 (Q): CB 28.742 28.742 28.622 0.120 RESID 19 (Q): H 7.173 7.173 7.775 -0.602 RESID 20 (Y): N 116.340 116.340 115.471 0.869 RESID 20 (Y): HA 4.633 4.633 4.655 -0.022 RESID 20 (Y): CA 58.801 58.801 59.036 -0.235 RESID 20 (Y): CB 38.974 38.974 39.795 -0.821 RESID 20 (Y): H 7.442 7.442 8.391 -0.949 RESID 21 (S): N 123.873 123.873 114.216 9.657 RESID 21 (S): HA 4.933 4.933 5.070 -0.137 RESID 21 (S): CA 54.779 54.779 54.667 0.112 RESID 21 (S): CB 63.040 63.040 63.604 -0.564 RESID 21 (S): H 8.372 8.372 8.485 -0.113 RESID 22 (P): HA 4.243 4.243 4.594 -0.351 RESID 22 (P): CA 65.637 65.637 63.952 1.685 RESID 22 (P): CB 31.840 31.840 32.459 -0.619 RESID 23 (K): N 121.196 121.196 118.839 2.357 RESID 23 (K): HA 4.126 4.126 3.983 0.143 RESID 23 (K): CA 59.531 59.531 59.120 0.411 RESID 23 (K): CB 31.668 31.668 31.591 0.076 RESID 23 (K): H 8.225 8.225 8.664 -0.439 RESID 24 (Y): N 120.716 120.716 113.585 7.131 RESID 24 (Y): HA 4.324 4.324 4.795 -0.471 RESID 24 (Y): CA 55.347 55.347 58.862 -3.515 RESID 24 (Y): CB 39.369 39.369 39.052 0.317 RESID 24 (Y): H 8.318 8.318 7.469 0.849 RESID 25 (M): N 117.494 117.494 119.221 -1.727 RESID 25 (M): HA 4.344 4.344 4.653 -0.309 RESID 25 (M): CA 56.843 56.843 55.763 1.080 RESID 25 (M): CB 31.620 31.620 32.361 -0.741 RESID 25 (M): H 8.636 8.636 7.711 0.925 RESID 26 (G): N 104.942 104.942 106.020 -1.078 RESID 26 (G): CA 45.915 45.915 47.440 -1.524 RESID 26 (G): H 8.290 8.290 8.228 0.062 RESID 27 (H): N 115.046 115.046 117.707 -2.661 RESID 27 (H): HA 4.566 4.566 4.541 0.025 RESID 27 (H): CA 56.626 56.626 56.946 -0.320 RESID 27 (H): CB 29.875 29.875 30.033 -0.158 RESID 27 (H): H 7.206 7.206 8.360 -1.154 RESID 28 (Y): N 114.431 114.431 116.492 -2.061 RESID 28 (Y): HA 4.311 4.311 4.651 -0.340 RESID 28 (Y): CA 61.449 61.449 60.142 1.307 RESID 28 (Y): CB 40.662 40.662 42.227 -1.565 RESID 28 (Y): H 8.199 8.199 7.731 0.468 RESID 29 (C): N 119.776 119.776 119.951 -0.175 RESID 29 (C): HA 6.006 6.006 4.817 1.189 RESID 29 (C): CA 51.384 51.384 58.509 -7.125 RESID 29 (C): CB 37.055 37.055 27.459 9.596 RESID 29 (C): H 8.466 8.466 8.963 -0.497 RESID 30 (K): N 119.011 119.011 125.431 -6.420 RESID 30 (K): HA 3.594 3.594 4.251 -0.657 RESID 30 (K): CA 61.244 61.244 58.444 2.800 RESID 30 (K): CB 34.240 34.240 32.655 1.585 RESID 30 (K): H 8.872 8.872 8.669 0.203 RESID 31 (K): N 117.963 117.963 120.124 -2.161 RESID 31 (K): HA 4.028 4.028 3.874 0.154 RESID 31 (K): CA 58.969 58.969 59.404 -0.435 RESID 31 (K): CB 32.325 32.325 31.664 0.661 RESID 31 (K): H 7.183 7.183 8.435 -1.252 RESID 32 (A): N 129.495 129.495 120.080 9.415 RESID 32 (A): HA 4.114 4.114 4.257 -0.143 RESID 32 (A): CA 55.145 55.145 53.592 1.553 RESID 32 (A): CB 18.092 18.092 18.583 -0.491 RESID 32 (A): H 11.370 11.370 8.304 3.066 RESID 33 (C): N 109.017 109.017 115.385 -6.368 RESID 33 (C): HA 4.895 4.895 4.552 0.343 RESID 33 (C): CA 54.274 54.274 58.390 -4.116 RESID 33 (C): CB 37.793 37.793 30.809 6.984 RESID 33 (C): H 7.904 7.904 7.181 0.723 RESID 34 (G): N 110.854 110.854 110.620 0.234 RESID 34 (G): CA 47.128 47.128 46.467 0.661 RESID 34 (G): H 8.130 8.130 8.824 -0.694 RESID 35 (L): N 118.448 118.448 118.788 -0.340 RESID 35 (L): HA 4.498 4.498 4.509 -0.011 RESID 35 (L): CA 54.259 54.259 55.571 -1.312 RESID 35 (L): CB 41.868 41.868 42.829 -0.961 RESID 35 (L): H 8.601 8.601 7.717 0.884 N HA C CA CB H RESID 3 (E): 2.217 0.373 ----- 0.750 0.316 0.053 RESID 4 (D): 2.071 0.496 ----- 0.420 2.343 0.187 RESID 5 (L): -2.134 0.295 ----- -0.391 0.690 1.302 RESID 6 (N): 0.226 0.106 ----- 0.827 2.281 -0.204 RESID 7 (A): 3.303 0.145 ----- -0.149 -0.052 0.425 RESID 8 (H): 0.227 0.016 ----- 7.167 -2.927 1.567 RESID 9 (C): -2.640 0.616 ----- -3.478 10.049 -0.198 RESID 10 (E): 1.677 0.187 ----- 0.826 -1.065 0.456 RESID 11 (M): 2.341 0.011 ----- 0.191 -0.366 0.011 RESID 12 (W): 1.191 0.286 ----- 1.577 0.533 0.518 RESID 13 (Q): 3.615 0.090 ----- 0.610 -0.867 0.454 RESID 14 (Q): -6.505 -0.172 ----- 0.574 -0.236 -0.021 RESID 15 (L): -0.718 -0.123 ----- -0.044 1.094 0.137 RESID 16 (G): 0.074 ----- ----- 0.795 ----- -0.227 RESID 17 (H): -3.855 -0.076 ----- -1.339 -0.289 -0.555 RESID 18 (C): 3.750 -0.428 ----- -2.140 11.335 1.115 RESID 19 (Q): -4.541 0.272 ----- -0.908 0.120 -0.602 RESID 20 (Y): 0.869 -0.022 ----- -0.235 -0.821 -0.949 RESID 21 (S): 9.657 -0.137 ----- 0.112 -0.564 -0.113 RESID 22 (P): ----- -0.351 ----- 1.685 -0.619 ----- RESID 23 (K): 2.357 0.143 ----- 0.411 0.076 -0.439 RESID 24 (Y): 7.131 -0.471 ----- -3.515 0.317 0.849 RESID 25 (M): -1.727 -0.309 ----- 1.080 -0.741 0.925 RESID 26 (G): -1.078 ----- ----- -1.524 ----- 0.062 RESID 27 (H): -2.661 0.025 ----- -0.320 -0.158 -1.154 RESID 28 (Y): -2.061 -0.340 ----- 1.307 -1.565 0.468 RESID 29 (C): -0.175 1.189 ----- -7.125 9.596 -0.497 RESID 30 (K): -6.420 -0.657 ----- 2.800 1.585 0.203 RESID 31 (K): -2.161 0.154 ----- -0.435 0.661 -1.252 RESID 32 (A): 9.415 -0.143 ----- 1.553 -0.491 3.066 RESID 33 (C): -6.368 0.343 ----- -4.116 6.984 0.723 RESID 34 (G): 0.234 ----- ----- 0.661 ----- -0.694 RESID 35 (L): -0.340 -0.011 ----- -1.312 -0.961 0.884 DATA CS_STAT_INFO N RMS: 3.950 ppm Count: 33 Average Difference: -0.368 +/- 3.994 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 34 Average Difference: -0.076 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.321 ppm Count: 33 Average Difference: 0.112 +/- 2.355 ppm DATA CS_STAT_INFO CB RMS: 4.133 ppm Count: 31 Average Difference: -1.533 +/- 3.902 ppm DATA CS_STAT_INFO HN RMS: 0.866 ppm Count: 33 Average Difference: -0.215 +/- 0.852 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.368 4.009 RESID 2 (C): CB 38.890 38.890 27.505 11.385 RESID 2 (C): H 9.029 9.029 8.520 0.509 RESID 3 (E): N 124.885 124.885 121.345 3.540 RESID 3 (E): HA 4.706 4.706 4.348 0.358 RESID 3 (E): CA 55.882 55.882 55.334 0.548 RESID 3 (E): CB 32.564 32.564 33.030 -0.466 RESID 3 (E): H 8.376 8.376 8.344 0.032 RESID 4 (D): N 121.930 121.930 120.386 1.544 RESID 4 (D): HA 5.148 5.148 4.679 0.469 RESID 4 (D): CA 55.056 55.056 54.341 0.715 RESID 4 (D): CB 43.228 43.228 40.091 3.137 RESID 4 (D): H 8.876 8.876 8.664 0.212 RESID 5 (L): N 119.092 119.092 123.176 -4.084 RESID 5 (L): HA 4.700 4.700 4.183 0.517 RESID 5 (L): CA 54.430 54.430 56.612 -2.182 RESID 5 (L): CB 43.361 43.361 42.257 1.104 RESID 5 (L): H 9.373 9.373 8.759 0.614 RESID 6 (N): N 117.782 117.782 116.774 1.008 RESID 6 (N): HA 4.918 4.918 4.795 0.123 RESID 6 (N): CA 53.017 53.017 52.134 0.883 RESID 6 (N): CB 42.915 42.915 40.588 2.327 RESID 6 (N): H 7.398 7.398 7.573 -0.175 RESID 7 (A): N 130.815 130.815 127.896 2.919 RESID 7 (A): HA 4.152 4.152 4.085 0.067 RESID 7 (A): CA 54.108 54.108 54.075 0.033 RESID 7 (A): CB 18.370 18.370 18.549 -0.179 RESID 7 (A): H 9.016 9.016 8.604 0.412 RESID 8 (H): N 114.507 114.507 114.607 -0.100 RESID 8 (H): HA 4.335 4.335 4.261 0.074 RESID 8 (H): CA 62.017 62.017 55.337 6.681 RESID 8 (H): CB 25.596 25.596 28.681 -3.085 RESID 8 (H): H 9.346 9.346 7.808 1.538 RESID 9 (C): N 116.419 116.419 119.124 -2.705 RESID 9 (C): HA 4.434 4.434 3.899 0.535 RESID 9 (C): CA 59.789 59.789 63.318 -3.529 RESID 9 (C): CB 36.932 36.932 26.366 10.566 RESID 9 (C): H 7.505 7.505 7.716 -0.211 RESID 10 (E): N 119.951 119.951 119.077 0.874 RESID 10 (E): HA 4.082 4.082 3.915 0.167 RESID 10 (E): CA 60.177 60.177 59.642 0.535 RESID 10 (E): CB 28.147 28.147 29.263 -1.116 RESID 10 (E): H 8.848 8.848 8.278 0.570 RESID 11 (M): N 121.293 121.293 117.337 3.956 RESID 11 (M): HA 4.107 4.107 4.211 -0.104 RESID 11 (M): CA 58.574 58.574 58.726 -0.152 RESID 11 (M): CB 31.841 31.841 32.127 -0.286 RESID 11 (M): H 7.920 7.920 7.944 -0.024 RESID 12 (W): N 118.764 118.764 117.882 0.882 RESID 12 (W): HA 4.245 4.245 3.875 0.370 RESID 12 (W): CA 58.110 58.110 56.433 1.677 RESID 12 (W): CB 28.680 28.680 28.274 0.406 RESID 12 (W): H 8.383 8.383 7.829 0.554 RESID 13 (Q): N 123.583 123.583 119.936 3.647 RESID 13 (Q): HA 4.235 4.235 4.147 0.088 RESID 13 (Q): CA 59.211 59.211 58.642 0.569 RESID 13 (Q): CB 26.889 26.889 27.785 -0.896 RESID 13 (Q): H 9.051 9.051 8.959 0.092 RESID 14 (Q): N 114.111 114.111 120.255 -6.144 RESID 14 (Q): HA 3.975 3.975 4.161 -0.186 RESID 14 (Q): CA 58.935 58.935 58.304 0.631 RESID 14 (Q): CB 27.999 27.999 28.301 -0.302 RESID 14 (Q): H 8.359 8.359 8.353 0.006 RESID 15 (L): N 117.658 117.658 116.892 0.766 RESID 15 (L): HA 4.471 4.471 4.547 -0.076 RESID 15 (L): CA 54.794 54.794 54.701 0.093 RESID 15 (L): CB 43.107 43.107 42.154 0.952 RESID 15 (L): H 7.553 7.553 7.319 0.234 RESID 16 (G): N 106.380 106.380 105.005 1.375 RESID 16 (G): CA 46.260 46.260 45.477 0.783 RESID 16 (G): H 7.859 7.859 7.903 -0.044 RESID 17 (H): N 116.016 116.016 119.867 -3.851 RESID 17 (H): HA 4.233 4.233 4.311 -0.078 RESID 17 (H): CA 58.912 58.912 60.157 -1.245 RESID 17 (H): CB 29.782 29.782 30.027 -0.246 RESID 17 (H): H 8.606 8.606 9.110 -0.504 RESID 18 (C): N 119.185 119.185 115.485 3.700 RESID 18 (C): HA 4.020 4.020 4.440 -0.420 RESID 18 (C): CA 59.405 59.405 61.571 -2.166 RESID 18 (C): CB 37.937 37.937 26.609 11.328 RESID 18 (C): H 9.681 9.681 8.583 1.098 RESID 19 (Q): N 114.091 114.091 118.616 -4.525 RESID 19 (Q): HA 4.284 4.284 4.030 0.254 RESID 19 (Q): CA 57.548 57.548 58.435 -0.887 RESID 19 (Q): CB 28.742 28.742 28.665 0.077 RESID 19 (Q): H 7.173 7.173 7.740 -0.567 RESID 20 (Y): N 116.340 116.340 116.126 0.214 RESID 20 (Y): HA 4.633 4.633 4.639 -0.006 RESID 20 (Y): CA 58.801 58.801 59.375 -0.574 RESID 20 (Y): CB 38.974 38.974 39.770 -0.796 RESID 20 (Y): H 7.442 7.442 8.403 -0.961 RESID 21 (S): N 123.873 123.873 115.110 8.763 RESID 21 (S): HA 4.933 4.933 5.088 -0.155 RESID 21 (S): CA 54.779 54.779 54.542 0.237 RESID 21 (S): CB 63.040 63.040 63.967 -0.927 RESID 21 (S): H 8.372 8.372 8.476 -0.104 RESID 22 (P): HA 4.243 4.243 4.583 -0.340 RESID 22 (P): CA 65.637 65.637 64.115 1.522 RESID 22 (P): CB 31.840 31.840 32.247 -0.407 RESID 23 (K): N 121.196 121.196 118.876 2.320 RESID 23 (K): HA 4.126 4.126 3.991 0.135 RESID 23 (K): CA 59.531 59.531 59.120 0.411 RESID 23 (K): CB 31.668 31.668 31.604 0.064 RESID 23 (K): H 8.225 8.225 8.648 -0.423 RESID 24 (Y): N 120.716 120.716 113.699 7.017 RESID 24 (Y): HA 4.324 4.324 4.772 -0.448 RESID 24 (Y): CA 55.347 55.347 59.031 -3.684 RESID 24 (Y): CB 39.369 39.369 39.106 0.263 RESID 24 (Y): H 8.318 8.318 7.493 0.825 RESID 25 (M): N 117.494 117.494 118.840 -1.346 RESID 25 (M): HA 4.344 4.344 4.706 -0.362 RESID 25 (M): CA 56.843 56.843 55.985 0.858 RESID 25 (M): CB 31.620 31.620 32.585 -0.965 RESID 25 (M): H 8.636 8.636 7.703 0.933 RESID 26 (G): N 104.942 104.942 106.254 -1.312 RESID 26 (G): CA 45.915 45.915 47.487 -1.572 RESID 26 (G): H 8.290 8.290 8.250 0.040 RESID 27 (H): N 115.046 115.046 117.519 -2.473 RESID 27 (H): HA 4.566 4.566 4.558 0.008 RESID 27 (H): CA 56.626 56.626 56.886 -0.260 RESID 27 (H): CB 29.875 29.875 30.053 -0.178 RESID 27 (H): H 7.206 7.206 8.350 -1.144 RESID 28 (Y): N 114.431 114.431 116.047 -1.616 RESID 28 (Y): HA 4.311 4.311 4.632 -0.321 RESID 28 (Y): CA 61.449 61.449 60.107 1.342 RESID 28 (Y): CB 40.662 40.662 42.309 -1.647 RESID 28 (Y): H 8.199 8.199 7.737 0.462 RESID 29 (C): N 119.776 119.776 119.988 -0.212 RESID 29 (C): HA 6.006 6.006 4.860 1.146 RESID 29 (C): CA 51.384 51.384 58.393 -7.009 RESID 29 (C): CB 37.055 37.055 27.682 9.373 RESID 29 (C): H 8.466 8.466 9.128 -0.662 RESID 30 (K): N 119.011 119.011 125.379 -6.368 RESID 30 (K): HA 3.594 3.594 4.257 -0.663 RESID 30 (K): CA 61.244 61.244 58.430 2.814 RESID 30 (K): CB 34.240 34.240 32.633 1.607 RESID 30 (K): H 8.872 8.872 8.693 0.179 RESID 31 (K): N 117.963 117.963 120.342 -2.379 RESID 31 (K): HA 4.028 4.028 3.940 0.088 RESID 31 (K): CA 58.969 58.969 59.148 -0.179 RESID 31 (K): CB 32.325 32.325 31.859 0.466 RESID 31 (K): H 7.183 7.183 8.344 -1.161 RESID 32 (A): N 129.495 129.495 120.549 8.946 RESID 32 (A): HA 4.114 4.114 4.201 -0.087 RESID 32 (A): CA 55.145 55.145 53.884 1.261 RESID 32 (A): CB 18.092 18.092 18.770 -0.678 RESID 32 (A): H 11.370 11.370 8.120 3.250 RESID 33 (C): N 109.017 109.017 115.234 -6.217 RESID 33 (C): HA 4.895 4.895 4.532 0.363 RESID 33 (C): CA 54.274 54.274 58.404 -4.130 RESID 33 (C): CB 37.793 37.793 30.488 7.305 RESID 33 (C): H 7.904 7.904 7.152 0.752 RESID 34 (G): N 110.854 110.854 110.301 0.553 RESID 34 (G): CA 47.128 47.128 46.044 1.084 RESID 34 (G): H 8.130 8.130 8.783 -0.653 RESID 35 (L): N 118.448 118.448 118.914 -0.466 RESID 35 (L): HA 4.498 4.498 4.558 -0.060 RESID 35 (L): CA 54.259 54.259 55.579 -1.320 RESID 35 (L): CB 41.868 41.868 42.836 -0.968 RESID 35 (L): H 8.601 8.601 7.540 1.061 N HA C CA CB H RESID 3 (E): 3.540 0.358 ----- 0.548 -0.466 0.032 RESID 4 (D): 1.544 0.469 ----- 0.715 3.137 0.212 RESID 5 (L): -4.084 0.517 ----- -2.182 1.104 0.614 RESID 6 (N): 1.008 0.123 ----- 0.883 2.327 -0.175 RESID 7 (A): 2.919 0.067 ----- 0.033 -0.179 0.412 RESID 8 (H): -0.100 0.074 ----- 6.681 -3.085 1.538 RESID 9 (C): -2.705 0.535 ----- -3.529 10.566 -0.211 RESID 10 (E): 0.874 0.167 ----- 0.535 -1.116 0.570 RESID 11 (M): 3.956 -0.104 ----- -0.152 -0.286 -0.024 RESID 12 (W): 0.882 0.370 ----- 1.677 0.406 0.554 RESID 13 (Q): 3.647 0.088 ----- 0.569 -0.896 0.092 RESID 14 (Q): -6.144 -0.186 ----- 0.631 -0.302 0.006 RESID 15 (L): 0.766 -0.076 ----- 0.093 0.952 0.234 RESID 16 (G): 1.375 ----- ----- 0.783 ----- -0.044 RESID 17 (H): -3.851 -0.078 ----- -1.245 -0.246 -0.504 RESID 18 (C): 3.700 -0.420 ----- -2.166 11.328 1.098 RESID 19 (Q): -4.525 0.254 ----- -0.887 0.077 -0.567 RESID 20 (Y): 0.214 -0.006 ----- -0.574 -0.796 -0.961 RESID 21 (S): 8.763 -0.155 ----- 0.237 -0.927 -0.104 RESID 22 (P): ----- -0.340 ----- 1.522 -0.407 ----- RESID 23 (K): 2.320 0.135 ----- 0.411 0.064 -0.423 RESID 24 (Y): 7.017 -0.448 ----- -3.684 0.263 0.825 RESID 25 (M): -1.346 -0.362 ----- 0.858 -0.965 0.933 RESID 26 (G): -1.312 ----- ----- -1.572 ----- 0.040 RESID 27 (H): -2.473 0.008 ----- -0.260 -0.178 -1.144 RESID 28 (Y): -1.616 -0.321 ----- 1.342 -1.647 0.462 RESID 29 (C): -0.212 1.146 ----- -7.009 9.373 -0.662 RESID 30 (K): -6.368 -0.663 ----- 2.814 1.607 0.179 RESID 31 (K): -2.379 0.088 ----- -0.179 0.466 -1.161 RESID 32 (A): 8.946 -0.087 ----- 1.261 -0.678 3.250 RESID 33 (C): -6.217 0.363 ----- -4.130 7.305 0.752 RESID 34 (G): 0.553 ----- ----- 1.084 ----- -0.653 RESID 35 (L): -0.466 -0.060 ----- -1.320 -0.968 1.061 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 33 Average Difference: -0.371 +/- 3.909 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 34 Average Difference: -0.068 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.303 ppm Count: 33 Average Difference: 0.188 +/- 2.331 ppm DATA CS_STAT_INFO CB RMS: 4.212 ppm Count: 31 Average Difference: -1.523 +/- 3.992 ppm DATA CS_STAT_INFO HN RMS: 0.861 ppm Count: 33 Average Difference: -0.204 +/- 0.849 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.281 4.096 RESID 2 (C): CB 38.890 38.890 28.339 10.551 RESID 2 (C): H 9.029 9.029 8.426 0.603 RESID 3 (E): N 124.885 124.885 122.176 2.709 RESID 3 (E): HA 4.706 4.706 4.403 0.303 RESID 3 (E): CA 55.882 55.882 55.422 0.460 RESID 3 (E): CB 32.564 32.564 32.585 -0.021 RESID 3 (E): H 8.376 8.376 8.401 -0.025 RESID 4 (D): N 121.930 121.930 120.574 1.356 RESID 4 (D): HA 5.148 5.148 4.584 0.564 RESID 4 (D): CA 55.056 55.056 54.318 0.738 RESID 4 (D): CB 43.228 43.228 39.696 3.532 RESID 4 (D): H 8.876 8.876 8.481 0.395 RESID 5 (L): N 119.092 119.092 123.196 -4.104 RESID 5 (L): HA 4.700 4.700 4.239 0.461 RESID 5 (L): CA 54.430 54.430 56.374 -1.944 RESID 5 (L): CB 43.361 43.361 42.346 1.015 RESID 5 (L): H 9.373 9.373 8.679 0.694 RESID 6 (N): N 117.782 117.782 116.474 1.308 RESID 6 (N): HA 4.918 4.918 4.831 0.087 RESID 6 (N): CA 53.017 53.017 52.251 0.766 RESID 6 (N): CB 42.915 42.915 40.152 2.763 RESID 6 (N): H 7.398 7.398 7.548 -0.150 RESID 7 (A): N 130.815 130.815 126.526 4.289 RESID 7 (A): HA 4.152 4.152 3.993 0.159 RESID 7 (A): CA 54.108 54.108 54.327 -0.219 RESID 7 (A): CB 18.370 18.370 18.561 -0.190 RESID 7 (A): H 9.016 9.016 8.593 0.423 RESID 8 (H): N 114.507 114.507 114.942 -0.435 RESID 8 (H): HA 4.335 4.335 4.217 0.118 RESID 8 (H): CA 62.017 62.017 55.146 6.871 RESID 8 (H): CB 25.596 25.596 28.432 -2.836 RESID 8 (H): H 9.346 9.346 7.905 1.441 RESID 9 (C): N 116.419 116.419 119.263 -2.844 RESID 9 (C): HA 4.434 4.434 3.764 0.670 RESID 9 (C): CA 59.789 59.789 63.011 -3.223 RESID 9 (C): CB 36.932 36.932 26.516 10.416 RESID 9 (C): H 7.505 7.505 7.745 -0.240 RESID 10 (E): N 119.951 119.951 118.281 1.670 RESID 10 (E): HA 4.082 4.082 3.981 0.101 RESID 10 (E): CA 60.177 60.177 59.387 0.790 RESID 10 (E): CB 28.147 28.147 28.959 -0.812 RESID 10 (E): H 8.848 8.848 8.406 0.442 RESID 11 (M): N 121.293 121.293 117.770 3.523 RESID 11 (M): HA 4.107 4.107 4.250 -0.143 RESID 11 (M): CA 58.574 58.574 58.856 -0.282 RESID 11 (M): CB 31.841 31.841 32.148 -0.307 RESID 11 (M): H 7.920 7.920 7.840 0.080 RESID 12 (W): N 118.764 118.764 118.524 0.240 RESID 12 (W): HA 4.245 4.245 3.946 0.299 RESID 12 (W): CA 58.110 58.110 56.271 1.839 RESID 12 (W): CB 28.680 28.680 27.967 0.713 RESID 12 (W): H 8.383 8.383 7.904 0.479 RESID 13 (Q): N 123.583 123.583 119.928 3.655 RESID 13 (Q): HA 4.235 4.235 4.160 0.075 RESID 13 (Q): CA 59.211 59.211 58.581 0.630 RESID 13 (Q): CB 26.889 26.889 27.800 -0.911 RESID 13 (Q): H 9.051 9.051 8.705 0.346 RESID 14 (Q): N 114.111 114.111 120.827 -6.716 RESID 14 (Q): HA 3.975 3.975 4.145 -0.170 RESID 14 (Q): CA 58.935 58.935 58.410 0.526 RESID 14 (Q): CB 27.999 27.999 28.189 -0.190 RESID 14 (Q): H 8.359 8.359 8.488 -0.129 RESID 15 (L): N 117.658 117.658 118.393 -0.735 RESID 15 (L): HA 4.471 4.471 4.564 -0.093 RESID 15 (L): CA 54.794 54.794 54.915 -0.121 RESID 15 (L): CB 43.107 43.107 41.840 1.267 RESID 15 (L): H 7.553 7.553 7.493 0.060 RESID 16 (G): N 106.380 106.380 106.239 0.141 RESID 16 (G): CA 46.260 46.260 45.471 0.789 RESID 16 (G): H 7.859 7.859 8.030 -0.171 RESID 17 (H): N 116.016 116.016 119.943 -3.927 RESID 17 (H): HA 4.233 4.233 4.291 -0.058 RESID 17 (H): CA 58.912 58.912 60.361 -1.449 RESID 17 (H): CB 29.782 29.782 30.052 -0.270 RESID 17 (H): H 8.606 8.606 9.126 -0.520 RESID 18 (C): N 119.185 119.185 115.317 3.868 RESID 18 (C): HA 4.020 4.020 4.453 -0.433 RESID 18 (C): CA 59.405 59.405 61.514 -2.109 RESID 18 (C): CB 37.937 37.937 26.614 11.323 RESID 18 (C): H 9.681 9.681 8.591 1.090 RESID 19 (Q): N 114.091 114.091 118.668 -4.577 RESID 19 (Q): HA 4.284 4.284 4.031 0.253 RESID 19 (Q): CA 57.548 57.548 58.458 -0.910 RESID 19 (Q): CB 28.742 28.742 28.668 0.074 RESID 19 (Q): H 7.173 7.173 7.751 -0.578 RESID 20 (Y): N 116.340 116.340 115.808 0.532 RESID 20 (Y): HA 4.633 4.633 4.613 0.020 RESID 20 (Y): CA 58.801 58.801 59.446 -0.645 RESID 20 (Y): CB 38.974 38.974 39.757 -0.783 RESID 20 (Y): H 7.442 7.442 8.452 -1.010 RESID 21 (S): N 123.873 123.873 113.981 9.892 RESID 21 (S): HA 4.933 4.933 5.071 -0.138 RESID 21 (S): CA 54.779 54.779 54.818 -0.039 RESID 21 (S): CB 63.040 63.040 63.629 -0.589 RESID 21 (S): H 8.372 8.372 8.491 -0.119 RESID 22 (P): HA 4.243 4.243 4.584 -0.341 RESID 22 (P): CA 65.637 65.637 63.984 1.653 RESID 22 (P): CB 31.840 31.840 32.398 -0.558 RESID 23 (K): N 121.196 121.196 118.841 2.355 RESID 23 (K): HA 4.126 4.126 3.990 0.136 RESID 23 (K): CA 59.531 59.531 59.065 0.466 RESID 23 (K): CB 31.668 31.668 31.580 0.088 RESID 23 (K): H 8.225 8.225 8.619 -0.394 RESID 24 (Y): N 120.716 120.716 113.755 6.961 RESID 24 (Y): HA 4.324 4.324 4.804 -0.480 RESID 24 (Y): CA 55.347 55.347 58.934 -3.587 RESID 24 (Y): CB 39.369 39.369 39.102 0.267 RESID 24 (Y): H 8.318 8.318 7.453 0.865 RESID 25 (M): N 117.494 117.494 119.384 -1.890 RESID 25 (M): HA 4.344 4.344 4.624 -0.280 RESID 25 (M): CA 56.843 56.843 56.167 0.676 RESID 25 (M): CB 31.620 31.620 32.230 -0.610 RESID 25 (M): H 8.636 8.636 7.720 0.916 RESID 26 (G): N 104.942 104.942 106.081 -1.139 RESID 26 (G): CA 45.915 45.915 47.480 -1.565 RESID 26 (G): H 8.290 8.290 8.250 0.040 RESID 27 (H): N 115.046 115.046 117.751 -2.705 RESID 27 (H): HA 4.566 4.566 4.559 0.007 RESID 27 (H): CA 56.626 56.626 57.012 -0.386 RESID 27 (H): CB 29.875 29.875 30.051 -0.176 RESID 27 (H): H 7.206 7.206 8.369 -1.163 RESID 28 (Y): N 114.431 114.431 116.307 -1.876 RESID 28 (Y): HA 4.311 4.311 4.642 -0.331 RESID 28 (Y): CA 61.449 61.449 60.172 1.278 RESID 28 (Y): CB 40.662 40.662 42.388 -1.726 RESID 28 (Y): H 8.199 8.199 7.787 0.412 RESID 29 (C): N 119.776 119.776 119.823 -0.047 RESID 29 (C): HA 6.006 6.006 4.941 1.065 RESID 29 (C): CA 51.384 51.384 58.250 -6.866 RESID 29 (C): CB 37.055 37.055 27.541 9.514 RESID 29 (C): H 8.466 8.466 9.066 -0.600 RESID 30 (K): N 119.011 119.011 125.453 -6.442 RESID 30 (K): HA 3.594 3.594 4.248 -0.654 RESID 30 (K): CA 61.244 61.244 58.490 2.754 RESID 30 (K): CB 34.240 34.240 32.635 1.605 RESID 30 (K): H 8.872 8.872 8.695 0.177 RESID 31 (K): N 117.963 117.963 120.373 -2.410 RESID 31 (K): HA 4.028 4.028 3.919 0.109 RESID 31 (K): CA 58.969 58.969 59.322 -0.353 RESID 31 (K): CB 32.325 32.325 31.668 0.657 RESID 31 (K): H 7.183 7.183 8.455 -1.272 RESID 32 (A): N 129.495 129.495 119.821 9.674 RESID 32 (A): HA 4.114 4.114 4.218 -0.104 RESID 32 (A): CA 55.145 55.145 53.689 1.456 RESID 32 (A): CB 18.092 18.092 18.579 -0.487 RESID 32 (A): H 11.370 11.370 8.279 3.091 RESID 33 (C): N 109.017 109.017 115.314 -6.297 RESID 33 (C): HA 4.895 4.895 4.536 0.359 RESID 33 (C): CA 54.274 54.274 58.425 -4.151 RESID 33 (C): CB 37.793 37.793 30.502 7.292 RESID 33 (C): H 7.904 7.904 7.152 0.752 RESID 34 (G): N 110.854 110.854 109.735 1.119 RESID 34 (G): CA 47.128 47.128 46.054 1.074 RESID 34 (G): H 8.130 8.130 8.769 -0.639 RESID 35 (L): N 118.448 118.448 118.576 -0.128 RESID 35 (L): HA 4.498 4.498 4.551 -0.053 RESID 35 (L): CA 54.259 54.259 55.552 -1.293 RESID 35 (L): CB 41.868 41.868 42.659 -0.791 RESID 35 (L): H 8.601 8.601 7.268 1.333 N HA C CA CB H RESID 3 (E): 2.709 0.303 ----- 0.460 -0.021 -0.025 RESID 4 (D): 1.356 0.564 ----- 0.738 3.532 0.395 RESID 5 (L): -4.104 0.461 ----- -1.944 1.015 0.694 RESID 6 (N): 1.308 0.087 ----- 0.766 2.763 -0.150 RESID 7 (A): 4.289 0.159 ----- -0.219 -0.190 0.423 RESID 8 (H): -0.435 0.118 ----- 6.871 -2.836 1.441 RESID 9 (C): -2.844 0.670 ----- -3.223 10.416 -0.240 RESID 10 (E): 1.670 0.101 ----- 0.790 -0.812 0.442 RESID 11 (M): 3.523 -0.143 ----- -0.282 -0.307 0.080 RESID 12 (W): 0.240 0.299 ----- 1.839 0.713 0.479 RESID 13 (Q): 3.655 0.075 ----- 0.630 -0.911 0.346 RESID 14 (Q): -6.716 -0.170 ----- 0.526 -0.190 -0.129 RESID 15 (L): -0.735 -0.093 ----- -0.121 1.267 0.060 RESID 16 (G): 0.141 ----- ----- 0.789 ----- -0.171 RESID 17 (H): -3.927 -0.058 ----- -1.449 -0.270 -0.520 RESID 18 (C): 3.868 -0.433 ----- -2.109 11.323 1.090 RESID 19 (Q): -4.577 0.253 ----- -0.910 0.074 -0.578 RESID 20 (Y): 0.532 0.020 ----- -0.645 -0.783 -1.010 RESID 21 (S): 9.892 -0.138 ----- -0.039 -0.589 -0.119 RESID 22 (P): ----- -0.341 ----- 1.653 -0.558 ----- RESID 23 (K): 2.355 0.136 ----- 0.466 0.088 -0.394 RESID 24 (Y): 6.961 -0.480 ----- -3.587 0.267 0.865 RESID 25 (M): -1.890 -0.280 ----- 0.676 -0.610 0.916 RESID 26 (G): -1.139 ----- ----- -1.565 ----- 0.040 RESID 27 (H): -2.705 0.007 ----- -0.386 -0.176 -1.163 RESID 28 (Y): -1.876 -0.331 ----- 1.278 -1.726 0.412 RESID 29 (C): -0.047 1.065 ----- -6.866 9.514 -0.600 RESID 30 (K): -6.442 -0.654 ----- 2.754 1.605 0.177 RESID 31 (K): -2.410 0.109 ----- -0.353 0.657 -1.272 RESID 32 (A): 9.674 -0.104 ----- 1.456 -0.487 3.091 RESID 33 (C): -6.297 0.359 ----- -4.151 7.292 0.752 RESID 34 (G): 1.119 ----- ----- 1.074 ----- -0.639 RESID 35 (L): -0.128 -0.053 ----- -1.293 -0.791 1.333 DATA CS_STAT_INFO N RMS: 4.069 ppm Count: 33 Average Difference: -0.337 +/- 4.118 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 34 Average Difference: -0.070 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.293 ppm Count: 33 Average Difference: 0.193 +/- 2.320 ppm DATA CS_STAT_INFO CB RMS: 4.148 ppm Count: 31 Average Difference: -1.607 +/- 3.887 ppm DATA CS_STAT_INFO HN RMS: 0.859 ppm Count: 33 Average Difference: -0.201 +/- 0.848 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 124.860 1.517 RESID 2 (C): CB 38.890 38.890 26.807 12.083 RESID 2 (C): H 9.029 9.029 8.554 0.475 RESID 3 (E): N 124.885 124.885 122.986 1.899 RESID 3 (E): HA 4.706 4.706 4.321 0.385 RESID 3 (E): CA 55.882 55.882 54.912 0.970 RESID 3 (E): CB 32.564 32.564 32.497 0.067 RESID 3 (E): H 8.376 8.376 8.413 -0.037 RESID 4 (D): N 121.930 121.930 120.019 1.911 RESID 4 (D): HA 5.148 5.148 4.631 0.517 RESID 4 (D): CA 55.056 55.056 54.644 0.412 RESID 4 (D): CB 43.228 43.228 40.102 3.126 RESID 4 (D): H 8.876 8.876 8.572 0.304 RESID 5 (L): N 119.092 119.092 123.337 -4.245 RESID 5 (L): HA 4.700 4.700 4.210 0.489 RESID 5 (L): CA 54.430 54.430 56.535 -2.105 RESID 5 (L): CB 43.361 43.361 42.291 1.070 RESID 5 (L): H 9.373 9.373 8.663 0.710 RESID 6 (N): N 117.782 117.782 116.450 1.332 RESID 6 (N): HA 4.918 4.918 4.832 0.086 RESID 6 (N): CA 53.017 53.017 52.505 0.512 RESID 6 (N): CB 42.915 42.915 40.480 2.435 RESID 6 (N): H 7.398 7.398 7.581 -0.183 RESID 7 (A): N 130.815 130.815 126.588 4.227 RESID 7 (A): HA 4.152 4.152 4.007 0.145 RESID 7 (A): CA 54.108 54.108 54.295 -0.187 RESID 7 (A): CB 18.370 18.370 18.551 -0.181 RESID 7 (A): H 9.016 9.016 8.638 0.378 RESID 8 (H): N 114.507 114.507 115.313 -0.806 RESID 8 (H): HA 4.335 4.335 4.226 0.109 RESID 8 (H): CA 62.017 62.017 55.141 6.877 RESID 8 (H): CB 25.596 25.596 28.337 -2.741 RESID 8 (H): H 9.346 9.346 7.904 1.442 RESID 9 (C): N 116.419 116.419 119.048 -2.629 RESID 9 (C): HA 4.434 4.434 3.936 0.498 RESID 9 (C): CA 59.789 59.789 63.043 -3.254 RESID 9 (C): CB 36.932 36.932 26.288 10.645 RESID 9 (C): H 7.505 7.505 7.835 -0.330 RESID 10 (E): N 119.951 119.951 119.016 0.935 RESID 10 (E): HA 4.082 4.082 3.987 0.095 RESID 10 (E): CA 60.177 60.177 59.487 0.690 RESID 10 (E): CB 28.147 28.147 29.055 -0.908 RESID 10 (E): H 8.848 8.848 8.191 0.657 RESID 11 (M): N 121.293 121.293 118.358 2.935 RESID 11 (M): HA 4.107 4.107 4.064 0.043 RESID 11 (M): CA 58.574 58.574 59.190 -0.616 RESID 11 (M): CB 31.841 31.841 32.214 -0.373 RESID 11 (M): H 7.920 7.920 7.846 0.074 RESID 12 (W): N 118.764 118.764 119.172 -0.408 RESID 12 (W): HA 4.245 4.245 3.642 0.603 RESID 12 (W): CA 58.110 58.110 56.511 1.599 RESID 12 (W): CB 28.680 28.680 27.682 0.998 RESID 12 (W): H 8.383 8.383 8.333 0.050 RESID 13 (Q): N 123.583 123.583 119.545 4.038 RESID 13 (Q): HA 4.235 4.235 4.146 0.089 RESID 13 (Q): CA 59.211 59.211 58.565 0.646 RESID 13 (Q): CB 26.889 26.889 27.875 -0.986 RESID 13 (Q): H 9.051 9.051 8.802 0.249 RESID 14 (Q): N 114.111 114.111 119.751 -5.640 RESID 14 (Q): HA 3.975 3.975 4.211 -0.236 RESID 14 (Q): CA 58.935 58.935 58.352 0.583 RESID 14 (Q): CB 27.999 27.999 28.576 -0.577 RESID 14 (Q): H 8.359 8.359 8.560 -0.201 RESID 15 (L): N 117.658 117.658 119.024 -1.366 RESID 15 (L): HA 4.471 4.471 4.571 -0.100 RESID 15 (L): CA 54.794 54.794 54.958 -0.164 RESID 15 (L): CB 43.107 43.107 42.422 0.684 RESID 15 (L): H 7.553 7.553 7.697 -0.144 RESID 16 (G): N 106.380 106.380 106.377 0.003 RESID 16 (G): CA 46.260 46.260 45.477 0.783 RESID 16 (G): H 7.859 7.859 7.920 -0.061 RESID 17 (H): N 116.016 116.016 119.533 -3.517 RESID 17 (H): HA 4.233 4.233 4.351 -0.118 RESID 17 (H): CA 58.912 58.912 60.151 -1.239 RESID 17 (H): CB 29.782 29.782 30.082 -0.300 RESID 17 (H): H 8.606 8.606 9.323 -0.717 RESID 18 (C): N 119.185 119.185 115.651 3.534 RESID 18 (C): HA 4.020 4.020 4.419 -0.399 RESID 18 (C): CA 59.405 59.405 61.610 -2.205 RESID 18 (C): CB 37.937 37.937 26.544 11.393 RESID 18 (C): H 9.681 9.681 8.568 1.113 RESID 19 (Q): N 114.091 114.091 118.633 -4.542 RESID 19 (Q): HA 4.284 4.284 4.011 0.273 RESID 19 (Q): CA 57.548 57.548 58.456 -0.908 RESID 19 (Q): CB 28.742 28.742 28.576 0.166 RESID 19 (Q): H 7.173 7.173 7.743 -0.570 RESID 20 (Y): N 116.340 116.340 115.757 0.583 RESID 20 (Y): HA 4.633 4.633 4.631 0.002 RESID 20 (Y): CA 58.801 58.801 59.174 -0.373 RESID 20 (Y): CB 38.974 38.974 39.721 -0.747 RESID 20 (Y): H 7.442 7.442 8.183 -0.741 RESID 21 (S): N 123.873 123.873 114.563 9.310 RESID 21 (S): HA 4.933 4.933 5.119 -0.186 RESID 21 (S): CA 54.779 54.779 54.770 0.009 RESID 21 (S): CB 63.040 63.040 63.505 -0.465 RESID 21 (S): H 8.372 8.372 8.532 -0.160 RESID 22 (P): HA 4.243 4.243 4.563 -0.320 RESID 22 (P): CA 65.637 65.637 64.337 1.300 RESID 22 (P): CB 31.840 31.840 32.298 -0.458 RESID 23 (K): N 121.196 121.196 118.441 2.755 RESID 23 (K): HA 4.126 4.126 3.996 0.130 RESID 23 (K): CA 59.531 59.531 59.045 0.486 RESID 23 (K): CB 31.668 31.668 31.678 -0.010 RESID 23 (K): H 8.225 8.225 8.677 -0.452 RESID 24 (Y): N 120.716 120.716 114.106 6.610 RESID 24 (Y): HA 4.324 4.324 4.829 -0.505 RESID 24 (Y): CA 55.347 55.347 59.036 -3.689 RESID 24 (Y): CB 39.369 39.369 39.088 0.281 RESID 24 (Y): H 8.318 8.318 7.553 0.765 RESID 25 (M): N 117.494 117.494 119.881 -2.387 RESID 25 (M): HA 4.344 4.344 4.567 -0.223 RESID 25 (M): CA 56.843 56.843 56.587 0.256 RESID 25 (M): CB 31.620 31.620 32.119 -0.499 RESID 25 (M): H 8.636 8.636 8.005 0.631 RESID 26 (G): N 104.942 104.942 106.039 -1.097 RESID 26 (G): CA 45.915 45.915 47.278 -1.363 RESID 26 (G): H 8.290 8.290 8.168 0.122 RESID 27 (H): N 115.046 115.046 117.079 -2.033 RESID 27 (H): HA 4.566 4.566 4.485 0.081 RESID 27 (H): CA 56.626 56.626 57.314 -0.688 RESID 27 (H): CB 29.875 29.875 29.892 -0.017 RESID 27 (H): H 7.206 7.206 8.338 -1.132 RESID 28 (Y): N 114.431 114.431 116.263 -1.832 RESID 28 (Y): HA 4.311 4.311 4.588 -0.277 RESID 28 (Y): CA 61.449 61.449 60.375 1.074 RESID 28 (Y): CB 40.662 40.662 41.914 -1.252 RESID 28 (Y): H 8.199 8.199 7.710 0.489 RESID 29 (C): N 119.776 119.776 119.737 0.039 RESID 29 (C): HA 6.006 6.006 4.887 1.119 RESID 29 (C): CA 51.384 51.384 58.427 -7.043 RESID 29 (C): CB 37.055 37.055 27.502 9.553 RESID 29 (C): H 8.466 8.466 9.008 -0.542 RESID 30 (K): N 119.011 119.011 124.898 -5.887 RESID 30 (K): HA 3.594 3.594 4.239 -0.645 RESID 30 (K): CA 61.244 61.244 58.477 2.767 RESID 30 (K): CB 34.240 34.240 32.460 1.780 RESID 30 (K): H 8.872 8.872 8.762 0.110 RESID 31 (K): N 117.963 117.963 120.527 -2.564 RESID 31 (K): HA 4.028 4.028 3.856 0.172 RESID 31 (K): CA 58.969 58.969 59.170 -0.201 RESID 31 (K): CB 32.325 32.325 31.881 0.444 RESID 31 (K): H 7.183 7.183 8.446 -1.263 RESID 32 (A): N 129.495 129.495 118.251 11.244 RESID 32 (A): HA 4.114 4.114 4.241 -0.127 RESID 32 (A): CA 55.145 55.145 53.471 1.674 RESID 32 (A): CB 18.092 18.092 18.529 -0.437 RESID 32 (A): H 11.370 11.370 8.217 3.153 RESID 33 (C): N 109.017 109.017 116.093 -7.076 RESID 33 (C): HA 4.895 4.895 4.634 0.261 RESID 33 (C): CA 54.274 54.274 58.036 -3.762 RESID 33 (C): CB 37.793 37.793 30.287 7.506 RESID 33 (C): H 7.904 7.904 7.258 0.646 RESID 34 (G): N 110.854 110.854 109.338 1.516 RESID 34 (G): CA 47.128 47.128 45.666 1.462 RESID 34 (G): H 8.130 8.130 8.669 -0.539 RESID 35 (L): N 118.448 118.448 120.159 -1.711 RESID 35 (L): HA 4.498 4.498 4.506 -0.008 RESID 35 (L): CA 54.259 54.259 56.132 -1.873 RESID 35 (L): CB 41.868 41.868 42.862 -0.994 RESID 35 (L): H 8.601 8.601 7.893 0.708 N HA C CA CB H RESID 3 (E): 1.899 0.385 ----- 0.970 0.067 -0.037 RESID 4 (D): 1.911 0.517 ----- 0.412 3.126 0.304 RESID 5 (L): -4.245 0.489 ----- -2.105 1.070 0.710 RESID 6 (N): 1.332 0.086 ----- 0.512 2.435 -0.183 RESID 7 (A): 4.227 0.145 ----- -0.187 -0.181 0.378 RESID 8 (H): -0.806 0.109 ----- 6.877 -2.741 1.442 RESID 9 (C): -2.629 0.498 ----- -3.254 10.645 -0.330 RESID 10 (E): 0.935 0.095 ----- 0.690 -0.908 0.657 RESID 11 (M): 2.935 0.043 ----- -0.616 -0.373 0.074 RESID 12 (W): -0.408 0.603 ----- 1.599 0.998 0.050 RESID 13 (Q): 4.038 0.089 ----- 0.646 -0.986 0.249 RESID 14 (Q): -5.640 -0.236 ----- 0.583 -0.577 -0.201 RESID 15 (L): -1.366 -0.100 ----- -0.164 0.684 -0.144 RESID 16 (G): 0.003 ----- ----- 0.783 ----- -0.061 RESID 17 (H): -3.517 -0.118 ----- -1.239 -0.300 -0.717 RESID 18 (C): 3.534 -0.399 ----- -2.205 11.393 1.113 RESID 19 (Q): -4.542 0.273 ----- -0.908 0.166 -0.570 RESID 20 (Y): 0.583 0.002 ----- -0.373 -0.747 -0.741 RESID 21 (S): 9.310 -0.186 ----- 0.009 -0.465 -0.160 RESID 22 (P): ----- -0.320 ----- 1.300 -0.458 ----- RESID 23 (K): 2.755 0.130 ----- 0.486 -0.010 -0.452 RESID 24 (Y): 6.610 -0.505 ----- -3.689 0.281 0.765 RESID 25 (M): -2.387 -0.223 ----- 0.256 -0.499 0.631 RESID 26 (G): -1.097 ----- ----- -1.363 ----- 0.122 RESID 27 (H): -2.033 0.081 ----- -0.688 -0.017 -1.132 RESID 28 (Y): -1.832 -0.277 ----- 1.074 -1.252 0.489 RESID 29 (C): 0.039 1.119 ----- -7.043 9.553 -0.542 RESID 30 (K): -5.887 -0.645 ----- 2.767 1.780 0.110 RESID 31 (K): -2.564 0.172 ----- -0.201 0.444 -1.263 RESID 32 (A): 11.244 -0.127 ----- 1.674 -0.437 3.153 RESID 33 (C): -7.076 0.261 ----- -3.762 7.506 0.646 RESID 34 (G): 1.516 ----- ----- 1.462 ----- -0.539 RESID 35 (L): -1.711 -0.008 ----- -1.873 -0.994 0.708 DATA CS_STAT_INFO N RMS: 4.028 ppm Count: 33 Average Difference: -0.201 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 34 Average Difference: -0.090 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.302 ppm Count: 33 Average Difference: 0.229 +/- 2.326 ppm DATA CS_STAT_INFO CB RMS: 4.297 ppm Count: 31 Average Difference: -1.654 +/- 4.031 ppm DATA CS_STAT_INFO HN RMS: 0.820 ppm Count: 33 Average Difference: -0.152 +/- 0.818 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 125.811 0.566 RESID 2 (C): CB 38.890 38.890 27.143 11.747 RESID 2 (C): H 9.029 9.029 8.633 0.396 RESID 3 (E): N 124.885 124.885 121.555 3.330 RESID 3 (E): HA 4.706 4.706 4.388 0.318 RESID 3 (E): CA 55.882 55.882 55.208 0.674 RESID 3 (E): CB 32.564 32.564 32.862 -0.298 RESID 3 (E): H 8.376 8.376 8.329 0.047 RESID 4 (D): N 121.930 121.930 120.831 1.099 RESID 4 (D): HA 5.148 5.148 4.671 0.477 RESID 4 (D): CA 55.056 55.056 54.358 0.698 RESID 4 (D): CB 43.228 43.228 40.085 3.143 RESID 4 (D): H 8.876 8.876 8.679 0.197 RESID 5 (L): N 119.092 119.092 122.963 -3.871 RESID 5 (L): HA 4.700 4.700 4.199 0.501 RESID 5 (L): CA 54.430 54.430 56.716 -2.286 RESID 5 (L): CB 43.361 43.361 42.266 1.095 RESID 5 (L): H 9.373 9.373 8.753 0.620 RESID 6 (N): N 117.782 117.782 116.455 1.327 RESID 6 (N): HA 4.918 4.918 4.827 0.091 RESID 6 (N): CA 53.017 53.017 52.518 0.499 RESID 6 (N): CB 42.915 42.915 40.501 2.414 RESID 6 (N): H 7.398 7.398 7.616 -0.218 RESID 7 (A): N 130.815 130.815 127.257 3.558 RESID 7 (A): HA 4.152 4.152 4.067 0.085 RESID 7 (A): CA 54.108 54.108 54.167 -0.059 RESID 7 (A): CB 18.370 18.370 18.719 -0.349 RESID 7 (A): H 9.016 9.016 8.684 0.332 RESID 8 (H): N 114.507 114.507 115.293 -0.786 RESID 8 (H): HA 4.335 4.335 4.195 0.140 RESID 8 (H): CA 62.017 62.017 55.354 6.663 RESID 8 (H): CB 25.596 25.596 28.397 -2.801 RESID 8 (H): H 9.346 9.346 7.934 1.412 RESID 9 (C): N 116.419 116.419 119.147 -2.728 RESID 9 (C): HA 4.434 4.434 3.951 0.483 RESID 9 (C): CA 59.789 59.789 63.224 -3.435 RESID 9 (C): CB 36.932 36.932 26.262 10.670 RESID 9 (C): H 7.505 7.505 7.907 -0.402 RESID 10 (E): N 119.951 119.951 119.359 0.592 RESID 10 (E): HA 4.082 4.082 3.913 0.169 RESID 10 (E): CA 60.177 60.177 59.656 0.521 RESID 10 (E): CB 28.147 28.147 29.252 -1.105 RESID 10 (E): H 8.848 8.848 8.074 0.774 RESID 11 (M): N 121.293 121.293 117.473 3.820 RESID 11 (M): HA 4.107 4.107 4.224 -0.117 RESID 11 (M): CA 58.574 58.574 58.823 -0.249 RESID 11 (M): CB 31.841 31.841 32.170 -0.330 RESID 11 (M): H 7.920 7.920 7.928 -0.008 RESID 12 (W): N 118.764 118.764 119.021 -0.257 RESID 12 (W): HA 4.245 4.245 3.661 0.584 RESID 12 (W): CA 58.110 58.110 56.629 1.481 RESID 12 (W): CB 28.680 28.680 28.007 0.673 RESID 12 (W): H 8.383 8.383 7.899 0.484 RESID 13 (Q): N 123.583 123.583 119.628 3.955 RESID 13 (Q): HA 4.235 4.235 4.140 0.095 RESID 13 (Q): CA 59.211 59.211 58.612 0.599 RESID 13 (Q): CB 26.889 26.889 27.757 -0.868 RESID 13 (Q): H 9.051 9.051 8.926 0.125 RESID 14 (Q): N 114.111 114.111 120.671 -6.560 RESID 14 (Q): HA 3.975 3.975 4.141 -0.166 RESID 14 (Q): CA 58.935 58.935 58.389 0.546 RESID 14 (Q): CB 27.999 27.999 28.167 -0.168 RESID 14 (Q): H 8.359 8.359 8.286 0.073 RESID 15 (L): N 117.658 117.658 116.655 1.003 RESID 15 (L): HA 4.471 4.471 4.502 -0.031 RESID 15 (L): CA 54.794 54.794 54.749 0.044 RESID 15 (L): CB 43.107 43.107 41.978 1.129 RESID 15 (L): H 7.553 7.553 7.356 0.197 RESID 16 (G): N 106.380 106.380 104.682 1.698 RESID 16 (G): CA 46.260 46.260 45.422 0.838 RESID 16 (G): H 7.859 7.859 7.852 0.007 RESID 17 (H): N 116.016 116.016 120.056 -4.040 RESID 17 (H): HA 4.233 4.233 4.281 -0.048 RESID 17 (H): CA 58.912 58.912 60.216 -1.304 RESID 17 (H): CB 29.782 29.782 30.016 -0.234 RESID 17 (H): H 8.606 8.606 9.162 -0.556 RESID 18 (C): N 119.185 119.185 115.436 3.749 RESID 18 (C): HA 4.020 4.020 4.438 -0.418 RESID 18 (C): CA 59.405 59.405 61.578 -2.173 RESID 18 (C): CB 37.937 37.937 26.563 11.374 RESID 18 (C): H 9.681 9.681 8.593 1.088 RESID 19 (Q): N 114.091 114.091 118.656 -4.565 RESID 19 (Q): HA 4.284 4.284 4.023 0.261 RESID 19 (Q): CA 57.548 57.548 58.445 -0.897 RESID 19 (Q): CB 28.742 28.742 28.699 0.043 RESID 19 (Q): H 7.173 7.173 7.774 -0.601 RESID 20 (Y): N 116.340 116.340 115.888 0.452 RESID 20 (Y): HA 4.633 4.633 4.667 -0.034 RESID 20 (Y): CA 58.801 58.801 59.320 -0.519 RESID 20 (Y): CB 38.974 38.974 39.915 -0.941 RESID 20 (Y): H 7.442 7.442 8.508 -1.066 RESID 21 (S): N 123.873 123.873 115.218 8.655 RESID 21 (S): HA 4.933 4.933 5.089 -0.156 RESID 21 (S): CA 54.779 54.779 54.559 0.220 RESID 21 (S): CB 63.040 63.040 63.996 -0.956 RESID 21 (S): H 8.372 8.372 8.494 -0.122 RESID 22 (P): HA 4.243 4.243 4.569 -0.326 RESID 22 (P): CA 65.637 65.637 64.204 1.433 RESID 22 (P): CB 31.840 31.840 32.276 -0.436 RESID 23 (K): N 121.196 121.196 118.718 2.478 RESID 23 (K): HA 4.126 4.126 3.963 0.163 RESID 23 (K): CA 59.531 59.531 59.044 0.487 RESID 23 (K): CB 31.668 31.668 31.544 0.124 RESID 23 (K): H 8.225 8.225 8.628 -0.403 RESID 24 (Y): N 120.716 120.716 113.689 7.027 RESID 24 (Y): HA 4.324 4.324 4.779 -0.455 RESID 24 (Y): CA 55.347 55.347 58.861 -3.514 RESID 24 (Y): CB 39.369 39.369 39.028 0.341 RESID 24 (Y): H 8.318 8.318 7.406 0.912 RESID 25 (M): N 117.494 117.494 118.937 -1.443 RESID 25 (M): HA 4.344 4.344 4.648 -0.304 RESID 25 (M): CA 56.843 56.843 55.792 1.051 RESID 25 (M): CB 31.620 31.620 32.515 -0.895 RESID 25 (M): H 8.636 8.636 7.681 0.955 RESID 26 (G): N 104.942 104.942 106.302 -1.360 RESID 26 (G): CA 45.915 45.915 47.303 -1.388 RESID 26 (G): H 8.290 8.290 8.342 -0.052 RESID 27 (H): N 115.046 115.046 117.441 -2.395 RESID 27 (H): HA 4.566 4.566 4.527 0.039 RESID 27 (H): CA 56.626 56.626 57.327 -0.701 RESID 27 (H): CB 29.875 29.875 30.093 -0.218 RESID 27 (H): H 7.206 7.206 8.451 -1.245 RESID 28 (Y): N 114.431 114.431 116.133 -1.702 RESID 28 (Y): HA 4.311 4.311 4.627 -0.316 RESID 28 (Y): CA 61.449 61.449 60.142 1.307 RESID 28 (Y): CB 40.662 40.662 42.302 -1.640 RESID 28 (Y): H 8.199 8.199 7.730 0.469 RESID 29 (C): N 119.776 119.776 120.025 -0.249 RESID 29 (C): HA 6.006 6.006 4.902 1.104 RESID 29 (C): CA 51.384 51.384 58.526 -7.142 RESID 29 (C): CB 37.055 37.055 27.482 9.573 RESID 29 (C): H 8.466 8.466 9.054 -0.588 RESID 30 (K): N 119.011 119.011 125.453 -6.442 RESID 30 (K): HA 3.594 3.594 4.262 -0.668 RESID 30 (K): CA 61.244 61.244 58.513 2.731 RESID 30 (K): CB 34.240 34.240 32.642 1.598 RESID 30 (K): H 8.872 8.872 8.683 0.189 RESID 31 (K): N 117.963 117.963 120.007 -2.044 RESID 31 (K): HA 4.028 4.028 3.876 0.152 RESID 31 (K): CA 58.969 58.969 59.213 -0.244 RESID 31 (K): CB 32.325 32.325 31.809 0.516 RESID 31 (K): H 7.183 7.183 8.441 -1.258 RESID 32 (A): N 129.495 129.495 118.651 10.844 RESID 32 (A): HA 4.114 4.114 4.285 -0.171 RESID 32 (A): CA 55.145 55.145 53.217 1.928 RESID 32 (A): CB 18.092 18.092 18.459 -0.367 RESID 32 (A): H 11.370 11.370 8.206 3.164 RESID 33 (C): N 109.017 109.017 115.772 -6.755 RESID 33 (C): HA 4.895 4.895 4.588 0.307 RESID 33 (C): CA 54.274 54.274 58.431 -4.157 RESID 33 (C): CB 37.793 37.793 30.574 7.219 RESID 33 (C): H 7.904 7.904 7.396 0.508 RESID 34 (G): N 110.854 110.854 109.351 1.503 RESID 34 (G): CA 47.128 47.128 46.151 0.977 RESID 34 (G): H 8.130 8.130 8.657 -0.527 RESID 35 (L): N 118.448 118.448 119.922 -1.474 RESID 35 (L): HA 4.498 4.498 4.258 0.240 RESID 35 (L): CA 54.259 54.259 56.145 -1.886 RESID 35 (L): CB 41.868 41.868 42.163 -0.295 RESID 35 (L): H 8.601 8.601 7.619 0.982 N HA C CA CB H RESID 3 (E): 3.330 0.318 ----- 0.674 -0.298 0.047 RESID 4 (D): 1.099 0.477 ----- 0.698 3.143 0.197 RESID 5 (L): -3.871 0.501 ----- -2.286 1.095 0.620 RESID 6 (N): 1.327 0.091 ----- 0.499 2.414 -0.218 RESID 7 (A): 3.558 0.085 ----- -0.059 -0.349 0.332 RESID 8 (H): -0.786 0.140 ----- 6.663 -2.801 1.412 RESID 9 (C): -2.728 0.483 ----- -3.435 10.670 -0.402 RESID 10 (E): 0.592 0.169 ----- 0.521 -1.105 0.774 RESID 11 (M): 3.820 -0.117 ----- -0.249 -0.330 -0.008 RESID 12 (W): -0.257 0.584 ----- 1.481 0.673 0.484 RESID 13 (Q): 3.955 0.095 ----- 0.599 -0.868 0.125 RESID 14 (Q): -6.560 -0.166 ----- 0.546 -0.168 0.073 RESID 15 (L): 1.003 -0.031 ----- 0.044 1.129 0.197 RESID 16 (G): 1.698 ----- ----- 0.838 ----- 0.007 RESID 17 (H): -4.040 -0.048 ----- -1.304 -0.234 -0.556 RESID 18 (C): 3.749 -0.418 ----- -2.173 11.374 1.088 RESID 19 (Q): -4.565 0.261 ----- -0.897 0.043 -0.601 RESID 20 (Y): 0.452 -0.034 ----- -0.519 -0.941 -1.066 RESID 21 (S): 8.655 -0.156 ----- 0.220 -0.956 -0.122 RESID 22 (P): ----- -0.326 ----- 1.433 -0.436 ----- RESID 23 (K): 2.478 0.163 ----- 0.487 0.124 -0.403 RESID 24 (Y): 7.027 -0.455 ----- -3.514 0.341 0.912 RESID 25 (M): -1.443 -0.304 ----- 1.051 -0.895 0.955 RESID 26 (G): -1.360 ----- ----- -1.388 ----- -0.052 RESID 27 (H): -2.395 0.039 ----- -0.701 -0.218 -1.245 RESID 28 (Y): -1.702 -0.316 ----- 1.307 -1.640 0.469 RESID 29 (C): -0.249 1.104 ----- -7.142 9.573 -0.588 RESID 30 (K): -6.442 -0.668 ----- 2.731 1.598 0.189 RESID 31 (K): -2.044 0.152 ----- -0.244 0.516 -1.258 RESID 32 (A): 10.844 -0.171 ----- 1.928 -0.367 3.164 RESID 33 (C): -6.755 0.307 ----- -4.157 7.219 0.508 RESID 34 (G): 1.503 ----- ----- 0.977 ----- -0.527 RESID 35 (L): -1.474 0.240 ----- -1.886 -0.295 0.982 DATA CS_STAT_INFO N RMS: 4.028 ppm Count: 33 Average Difference: -0.272 +/- 4.081 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 34 Average Difference: -0.084 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.322 ppm Count: 33 Average Difference: 0.220 +/- 2.348 ppm DATA CS_STAT_INFO CB RMS: 4.260 ppm Count: 31 Average Difference: -1.605 +/- 4.011 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 33 Average Difference: -0.178 +/- 0.846 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.592 3.785 RESID 2 (C): CB 38.890 38.890 27.413 11.476 RESID 2 (C): H 9.029 9.029 8.356 0.673 RESID 3 (E): N 124.885 124.885 122.136 2.749 RESID 3 (E): HA 4.706 4.706 4.364 0.342 RESID 3 (E): CA 55.882 55.882 55.012 0.870 RESID 3 (E): CB 32.564 32.564 32.640 -0.076 RESID 3 (E): H 8.376 8.376 8.420 -0.044 RESID 4 (D): N 121.930 121.930 120.790 1.140 RESID 4 (D): HA 5.148 5.148 4.615 0.533 RESID 4 (D): CA 55.056 55.056 54.482 0.574 RESID 4 (D): CB 43.228 43.228 40.681 2.546 RESID 4 (D): H 8.876 8.876 8.709 0.167 RESID 5 (L): N 119.092 119.092 121.857 -2.765 RESID 5 (L): HA 4.700 4.700 4.392 0.308 RESID 5 (L): CA 54.430 54.430 54.955 -0.525 RESID 5 (L): CB 43.361 43.361 42.650 0.711 RESID 5 (L): H 9.373 9.373 8.472 0.901 RESID 6 (N): N 117.782 117.782 117.982 -0.200 RESID 6 (N): HA 4.918 4.918 4.795 0.123 RESID 6 (N): CA 53.017 53.017 52.446 0.571 RESID 6 (N): CB 42.915 42.915 40.884 2.031 RESID 6 (N): H 7.398 7.398 7.670 -0.273 RESID 7 (A): N 130.815 130.815 127.940 2.875 RESID 7 (A): HA 4.152 4.152 4.058 0.094 RESID 7 (A): CA 54.108 54.108 53.918 0.190 RESID 7 (A): CB 18.370 18.370 18.622 -0.252 RESID 7 (A): H 9.016 9.016 8.714 0.302 RESID 8 (H): N 114.507 114.507 114.550 -0.043 RESID 8 (H): HA 4.335 4.335 4.280 0.055 RESID 8 (H): CA 62.017 62.017 54.772 7.245 RESID 8 (H): CB 25.596 25.596 28.526 -2.930 RESID 8 (H): H 9.346 9.346 7.798 1.548 RESID 9 (C): N 116.419 116.419 119.342 -2.923 RESID 9 (C): HA 4.434 4.434 3.883 0.551 RESID 9 (C): CA 59.789 59.789 63.481 -3.692 RESID 9 (C): CB 36.932 36.932 26.563 10.369 RESID 9 (C): H 7.505 7.505 7.967 -0.462 RESID 10 (E): N 119.951 119.951 118.903 1.048 RESID 10 (E): HA 4.082 4.082 3.936 0.146 RESID 10 (E): CA 60.177 60.177 59.706 0.471 RESID 10 (E): CB 28.147 28.147 29.321 -1.174 RESID 10 (E): H 8.848 8.848 8.393 0.455 RESID 11 (M): N 121.293 121.293 116.955 4.338 RESID 11 (M): HA 4.107 4.107 4.301 -0.194 RESID 11 (M): CA 58.574 58.574 57.828 0.747 RESID 11 (M): CB 31.841 31.841 31.159 0.682 RESID 11 (M): H 7.920 7.920 8.024 -0.104 RESID 12 (W): N 118.764 118.764 119.075 -0.311 RESID 12 (W): HA 4.245 4.245 3.887 0.358 RESID 12 (W): CA 58.110 58.110 56.296 1.814 RESID 12 (W): CB 28.680 28.680 27.849 0.831 RESID 12 (W): H 8.383 8.383 8.171 0.212 RESID 13 (Q): N 123.583 123.583 119.778 3.805 RESID 13 (Q): HA 4.235 4.235 4.158 0.077 RESID 13 (Q): CA 59.211 59.211 58.594 0.616 RESID 13 (Q): CB 26.889 26.889 27.771 -0.882 RESID 13 (Q): H 9.051 9.051 8.783 0.268 RESID 14 (Q): N 114.111 114.111 120.558 -6.447 RESID 14 (Q): HA 3.975 3.975 4.151 -0.176 RESID 14 (Q): CA 58.935 58.935 58.362 0.573 RESID 14 (Q): CB 27.999 27.999 28.224 -0.225 RESID 14 (Q): H 8.359 8.359 8.417 -0.058 RESID 15 (L): N 117.658 117.658 116.987 0.671 RESID 15 (L): HA 4.471 4.471 4.577 -0.106 RESID 15 (L): CA 54.794 54.794 54.708 0.086 RESID 15 (L): CB 43.107 43.107 42.122 0.985 RESID 15 (L): H 7.553 7.553 7.334 0.219 RESID 16 (G): N 106.380 106.380 105.000 1.380 RESID 16 (G): CA 46.260 46.260 45.426 0.834 RESID 16 (G): H 7.859 7.859 7.929 -0.070 RESID 17 (H): N 116.016 116.016 119.753 -3.737 RESID 17 (H): HA 4.233 4.233 4.310 -0.077 RESID 17 (H): CA 58.912 58.912 60.360 -1.448 RESID 17 (H): CB 29.782 29.782 30.080 -0.298 RESID 17 (H): H 8.606 8.606 9.163 -0.557 RESID 18 (C): N 119.185 119.185 115.349 3.836 RESID 18 (C): HA 4.020 4.020 4.436 -0.416 RESID 18 (C): CA 59.405 59.405 61.465 -2.060 RESID 18 (C): CB 37.937 37.937 26.623 11.314 RESID 18 (C): H 9.681 9.681 8.556 1.125 RESID 19 (Q): N 114.091 114.091 118.640 -4.549 RESID 19 (Q): HA 4.284 4.284 4.006 0.278 RESID 19 (Q): CA 57.548 57.548 58.456 -0.908 RESID 19 (Q): CB 28.742 28.742 28.579 0.163 RESID 19 (Q): H 7.173 7.173 7.719 -0.546 RESID 20 (Y): N 116.340 116.340 115.901 0.439 RESID 20 (Y): HA 4.633 4.633 4.640 -0.007 RESID 20 (Y): CA 58.801 58.801 59.095 -0.294 RESID 20 (Y): CB 38.974 38.974 39.743 -0.770 RESID 20 (Y): H 7.442 7.442 8.251 -0.809 RESID 21 (S): N 123.873 123.873 114.233 9.640 RESID 21 (S): HA 4.933 4.933 5.055 -0.122 RESID 21 (S): CA 54.779 54.779 54.832 -0.053 RESID 21 (S): CB 63.040 63.040 64.062 -1.022 RESID 21 (S): H 8.372 8.372 8.442 -0.070 RESID 22 (P): HA 4.243 4.243 4.574 -0.331 RESID 22 (P): CA 65.637 65.637 63.898 1.739 RESID 22 (P): CB 31.840 31.840 32.188 -0.348 RESID 23 (K): N 121.196 121.196 119.520 1.676 RESID 23 (K): HA 4.126 4.126 3.980 0.146 RESID 23 (K): CA 59.531 59.531 58.852 0.679 RESID 23 (K): CB 31.668 31.668 31.781 -0.113 RESID 23 (K): H 8.225 8.225 8.503 -0.278 RESID 24 (Y): N 120.716 120.716 113.711 7.005 RESID 24 (Y): HA 4.324 4.324 4.805 -0.481 RESID 24 (Y): CA 55.347 55.347 58.889 -3.542 RESID 24 (Y): CB 39.369 39.369 39.330 0.039 RESID 24 (Y): H 8.318 8.318 7.493 0.825 RESID 25 (M): N 117.494 117.494 118.918 -1.424 RESID 25 (M): HA 4.344 4.344 4.689 -0.345 RESID 25 (M): CA 56.843 56.843 56.145 0.698 RESID 25 (M): CB 31.620 31.620 32.499 -0.879 RESID 25 (M): H 8.636 8.636 7.703 0.933 RESID 26 (G): N 104.942 104.942 106.247 -1.305 RESID 26 (G): CA 45.915 45.915 47.188 -1.273 RESID 26 (G): H 8.290 8.290 8.079 0.211 RESID 27 (H): N 115.046 115.046 117.264 -2.218 RESID 27 (H): HA 4.566 4.566 4.508 0.058 RESID 27 (H): CA 56.626 56.626 57.101 -0.475 RESID 27 (H): CB 29.875 29.875 29.875 0.000 RESID 27 (H): H 7.206 7.206 8.364 -1.158 RESID 28 (Y): N 114.431 114.431 116.634 -2.203 RESID 28 (Y): HA 4.311 4.311 4.727 -0.416 RESID 28 (Y): CA 61.449 61.449 60.101 1.348 RESID 28 (Y): CB 40.662 40.662 42.663 -2.001 RESID 28 (Y): H 8.199 8.199 7.800 0.399 RESID 29 (C): N 119.776 119.776 119.288 0.488 RESID 29 (C): HA 6.006 6.006 4.823 1.183 RESID 29 (C): CA 51.384 51.384 57.977 -6.593 RESID 29 (C): CB 37.055 37.055 27.214 9.841 RESID 29 (C): H 8.466 8.466 9.050 -0.584 RESID 30 (K): N 119.011 119.011 125.137 -6.126 RESID 30 (K): HA 3.594 3.594 4.239 -0.645 RESID 30 (K): CA 61.244 61.244 58.510 2.734 RESID 30 (K): CB 34.240 34.240 32.581 1.659 RESID 30 (K): H 8.872 8.872 8.003 0.869 RESID 31 (K): N 117.963 117.963 120.361 -2.398 RESID 31 (K): HA 4.028 4.028 3.889 0.139 RESID 31 (K): CA 58.969 58.969 59.290 -0.321 RESID 31 (K): CB 32.325 32.325 31.664 0.661 RESID 31 (K): H 7.183 7.183 8.455 -1.272 RESID 32 (A): N 129.495 129.495 119.637 9.858 RESID 32 (A): HA 4.114 4.114 4.285 -0.171 RESID 32 (A): CA 55.145 55.145 53.382 1.763 RESID 32 (A): CB 18.092 18.092 18.603 -0.511 RESID 32 (A): H 11.370 11.370 8.303 3.067 RESID 33 (C): N 109.017 109.017 115.561 -6.544 RESID 33 (C): HA 4.895 4.895 4.656 0.239 RESID 33 (C): CA 54.274 54.274 58.078 -3.804 RESID 33 (C): CB 37.793 37.793 30.231 7.562 RESID 33 (C): H 7.904 7.904 7.437 0.467 RESID 34 (G): N 110.854 110.854 109.264 1.590 RESID 34 (G): CA 47.128 47.128 46.014 1.114 RESID 34 (G): H 8.130 8.130 8.646 -0.516 RESID 35 (L): N 118.448 118.448 119.897 -1.449 RESID 35 (L): HA 4.498 4.498 4.282 0.216 RESID 35 (L): CA 54.259 54.259 56.086 -1.827 RESID 35 (L): CB 41.868 41.868 42.186 -0.318 RESID 35 (L): H 8.601 8.601 7.543 1.058 N HA C CA CB H RESID 3 (E): 2.749 0.342 ----- 0.870 -0.076 -0.044 RESID 4 (D): 1.140 0.533 ----- 0.574 2.546 0.167 RESID 5 (L): -2.765 0.308 ----- -0.525 0.711 0.901 RESID 6 (N): -0.200 0.123 ----- 0.571 2.031 -0.273 RESID 7 (A): 2.875 0.094 ----- 0.190 -0.252 0.302 RESID 8 (H): -0.043 0.055 ----- 7.245 -2.930 1.548 RESID 9 (C): -2.923 0.551 ----- -3.692 10.369 -0.462 RESID 10 (E): 1.048 0.146 ----- 0.471 -1.174 0.455 RESID 11 (M): 4.338 -0.194 ----- 0.747 0.682 -0.104 RESID 12 (W): -0.311 0.358 ----- 1.814 0.831 0.212 RESID 13 (Q): 3.805 0.077 ----- 0.616 -0.882 0.268 RESID 14 (Q): -6.447 -0.176 ----- 0.573 -0.225 -0.058 RESID 15 (L): 0.671 -0.106 ----- 0.086 0.985 0.219 RESID 16 (G): 1.380 ----- ----- 0.834 ----- -0.070 RESID 17 (H): -3.737 -0.077 ----- -1.448 -0.298 -0.557 RESID 18 (C): 3.836 -0.416 ----- -2.060 11.314 1.125 RESID 19 (Q): -4.549 0.278 ----- -0.908 0.163 -0.546 RESID 20 (Y): 0.439 -0.007 ----- -0.294 -0.770 -0.809 RESID 21 (S): 9.640 -0.122 ----- -0.053 -1.022 -0.070 RESID 22 (P): ----- -0.331 ----- 1.739 -0.348 ----- RESID 23 (K): 1.676 0.146 ----- 0.679 -0.113 -0.278 RESID 24 (Y): 7.005 -0.481 ----- -3.542 0.039 0.825 RESID 25 (M): -1.424 -0.345 ----- 0.698 -0.879 0.933 RESID 26 (G): -1.305 ----- ----- -1.273 ----- 0.211 RESID 27 (H): -2.218 0.058 ----- -0.475 0.000 -1.158 RESID 28 (Y): -2.203 -0.416 ----- 1.348 -2.001 0.399 RESID 29 (C): 0.488 1.183 ----- -6.593 9.841 -0.584 RESID 30 (K): -6.126 -0.645 ----- 2.734 1.659 0.869 RESID 31 (K): -2.398 0.139 ----- -0.321 0.661 -1.272 RESID 32 (A): 9.858 -0.171 ----- 1.763 -0.511 3.067 RESID 33 (C): -6.544 0.239 ----- -3.804 7.562 0.467 RESID 34 (G): 1.590 ----- ----- 1.114 ----- -0.516 RESID 35 (L): -1.449 0.216 ----- -1.827 -0.318 1.058 DATA CS_STAT_INFO N RMS: 3.978 ppm Count: 33 Average Difference: -0.354 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 34 Average Difference: -0.073 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.296 ppm Count: 33 Average Difference: 0.065 +/- 2.331 ppm DATA CS_STAT_INFO CB RMS: 4.233 ppm Count: 31 Average Difference: -1.583 +/- 3.991 ppm DATA CS_STAT_INFO HN RMS: 0.851 ppm Count: 33 Average Difference: -0.209 +/- 0.838 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.191 3.186 RESID 2 (C): CB 38.890 38.890 28.045 10.845 RESID 2 (C): H 9.029 9.029 8.512 0.517 RESID 3 (E): N 124.885 124.885 122.321 2.564 RESID 3 (E): HA 4.706 4.706 4.340 0.366 RESID 3 (E): CA 55.882 55.882 55.140 0.742 RESID 3 (E): CB 32.564 32.564 32.208 0.356 RESID 3 (E): H 8.376 8.376 8.291 0.085 RESID 4 (D): N 121.930 121.930 119.769 2.161 RESID 4 (D): HA 5.148 5.148 4.649 0.499 RESID 4 (D): CA 55.056 55.056 54.665 0.391 RESID 4 (D): CB 43.228 43.228 40.965 2.263 RESID 4 (D): H 8.876 8.876 8.686 0.190 RESID 5 (L): N 119.092 119.092 121.120 -2.028 RESID 5 (L): HA 4.700 4.700 4.404 0.296 RESID 5 (L): CA 54.430 54.430 54.886 -0.457 RESID 5 (L): CB 43.361 43.361 42.690 0.671 RESID 5 (L): H 9.373 9.373 8.096 1.277 RESID 6 (N): N 117.782 117.782 117.559 0.223 RESID 6 (N): HA 4.918 4.918 4.811 0.107 RESID 6 (N): CA 53.017 53.017 52.202 0.815 RESID 6 (N): CB 42.915 42.915 40.726 2.189 RESID 6 (N): H 7.398 7.398 7.587 -0.189 RESID 7 (A): N 130.815 130.815 127.370 3.445 RESID 7 (A): HA 4.152 4.152 4.009 0.143 RESID 7 (A): CA 54.108 54.108 54.180 -0.072 RESID 7 (A): CB 18.370 18.370 18.448 -0.077 RESID 7 (A): H 9.016 9.016 8.577 0.439 RESID 8 (H): N 114.507 114.507 114.504 0.003 RESID 8 (H): HA 4.335 4.335 4.266 0.069 RESID 8 (H): CA 62.017 62.017 55.043 6.974 RESID 8 (H): CB 25.596 25.596 28.355 -2.759 RESID 8 (H): H 9.346 9.346 7.747 1.599 RESID 9 (C): N 116.419 116.419 119.374 -2.955 RESID 9 (C): HA 4.434 4.434 3.939 0.495 RESID 9 (C): CA 59.789 59.789 63.357 -3.568 RESID 9 (C): CB 36.932 36.932 26.427 10.505 RESID 9 (C): H 7.505 7.505 7.785 -0.280 RESID 10 (E): N 119.951 119.951 119.044 0.907 RESID 10 (E): HA 4.082 4.082 3.923 0.159 RESID 10 (E): CA 60.177 60.177 59.691 0.486 RESID 10 (E): CB 28.147 28.147 29.272 -1.125 RESID 10 (E): H 8.848 8.848 8.274 0.574 RESID 11 (M): N 121.293 121.293 118.156 3.137 RESID 11 (M): HA 4.107 4.107 4.029 0.078 RESID 11 (M): CA 58.574 58.574 59.006 -0.432 RESID 11 (M): CB 31.841 31.841 32.178 -0.337 RESID 11 (M): H 7.920 7.920 7.920 -0.000 RESID 12 (W): N 118.764 118.764 118.945 -0.181 RESID 12 (W): HA 4.245 4.245 3.542 0.703 RESID 12 (W): CA 58.110 58.110 56.785 1.325 RESID 12 (W): CB 28.680 28.680 27.777 0.903 RESID 12 (W): H 8.383 8.383 8.353 0.030 RESID 13 (Q): N 123.583 123.583 119.561 4.022 RESID 13 (Q): HA 4.235 4.235 4.143 0.092 RESID 13 (Q): CA 59.211 59.211 58.603 0.608 RESID 13 (Q): CB 26.889 26.889 27.919 -1.030 RESID 13 (Q): H 9.051 9.051 8.726 0.325 RESID 14 (Q): N 114.111 114.111 120.277 -6.166 RESID 14 (Q): HA 3.975 3.975 4.170 -0.195 RESID 14 (Q): CA 58.935 58.935 58.294 0.641 RESID 14 (Q): CB 27.999 27.999 28.461 -0.462 RESID 14 (Q): H 8.359 8.359 8.489 -0.130 RESID 15 (L): N 117.658 117.658 118.928 -1.270 RESID 15 (L): HA 4.471 4.471 4.552 -0.081 RESID 15 (L): CA 54.794 54.794 55.010 -0.216 RESID 15 (L): CB 43.107 43.107 42.416 0.690 RESID 15 (L): H 7.553 7.553 7.686 -0.133 RESID 16 (G): N 106.380 106.380 106.294 0.086 RESID 16 (G): CA 46.260 46.260 45.490 0.770 RESID 16 (G): H 7.859 7.859 7.920 -0.061 RESID 17 (H): N 116.016 116.016 119.740 -3.724 RESID 17 (H): HA 4.233 4.233 4.315 -0.082 RESID 17 (H): CA 58.912 58.912 60.198 -1.286 RESID 17 (H): CB 29.782 29.782 30.041 -0.259 RESID 17 (H): H 8.606 8.606 9.270 -0.663 RESID 18 (C): N 119.185 119.185 116.886 2.299 RESID 18 (C): HA 4.020 4.020 4.473 -0.453 RESID 18 (C): CA 59.405 59.405 61.645 -2.240 RESID 18 (C): CB 37.937 37.937 26.743 11.194 RESID 18 (C): H 9.681 9.681 8.691 0.990 RESID 19 (Q): N 114.091 114.091 118.701 -4.610 RESID 19 (Q): HA 4.284 4.284 4.060 0.224 RESID 19 (Q): CA 57.548 57.548 58.362 -0.814 RESID 19 (Q): CB 28.742 28.742 28.615 0.127 RESID 19 (Q): H 7.173 7.173 7.755 -0.582 RESID 20 (Y): N 116.340 116.340 116.142 0.198 RESID 20 (Y): HA 4.633 4.633 4.635 -0.002 RESID 20 (Y): CA 58.801 58.801 59.458 -0.657 RESID 20 (Y): CB 38.974 38.974 39.852 -0.878 RESID 20 (Y): H 7.442 7.442 8.070 -0.628 RESID 21 (S): N 123.873 123.873 114.482 9.391 RESID 21 (S): HA 4.933 4.933 5.129 -0.196 RESID 21 (S): CA 54.779 54.779 54.322 0.457 RESID 21 (S): CB 63.040 63.040 63.981 -0.941 RESID 21 (S): H 8.372 8.372 8.539 -0.167 RESID 22 (P): HA 4.243 4.243 4.557 -0.314 RESID 22 (P): CA 65.637 65.637 64.288 1.349 RESID 22 (P): CB 31.840 31.840 32.231 -0.391 RESID 23 (K): N 121.196 121.196 118.537 2.659 RESID 23 (K): HA 4.126 4.126 3.996 0.130 RESID 23 (K): CA 59.531 59.531 59.062 0.469 RESID 23 (K): CB 31.668 31.668 31.659 0.009 RESID 23 (K): H 8.225 8.225 8.671 -0.446 RESID 24 (Y): N 120.716 120.716 114.158 6.558 RESID 24 (Y): HA 4.324 4.324 4.832 -0.508 RESID 24 (Y): CA 55.347 55.347 59.071 -3.724 RESID 24 (Y): CB 39.369 39.369 39.126 0.243 RESID 24 (Y): H 8.318 8.318 7.531 0.787 RESID 25 (M): N 117.494 117.494 119.951 -2.457 RESID 25 (M): HA 4.344 4.344 4.566 -0.222 RESID 25 (M): CA 56.843 56.843 56.764 0.079 RESID 25 (M): CB 31.620 31.620 32.135 -0.515 RESID 25 (M): H 8.636 8.636 8.003 0.633 RESID 26 (G): N 104.942 104.942 105.680 -0.738 RESID 26 (G): CA 45.915 45.915 47.487 -1.573 RESID 26 (G): H 8.290 8.290 8.134 0.156 RESID 27 (H): N 115.046 115.046 117.791 -2.745 RESID 27 (H): HA 4.566 4.566 4.511 0.055 RESID 27 (H): CA 56.626 56.626 57.168 -0.542 RESID 27 (H): CB 29.875 29.875 30.071 -0.196 RESID 27 (H): H 7.206 7.206 8.358 -1.152 RESID 28 (Y): N 114.431 114.431 116.235 -1.804 RESID 28 (Y): HA 4.311 4.311 4.648 -0.337 RESID 28 (Y): CA 61.449 61.449 60.220 1.229 RESID 28 (Y): CB 40.662 40.662 42.178 -1.516 RESID 28 (Y): H 8.199 8.199 7.697 0.502 RESID 29 (C): N 119.776 119.776 119.657 0.119 RESID 29 (C): HA 6.006 6.006 4.836 1.170 RESID 29 (C): CA 51.384 51.384 58.380 -6.995 RESID 29 (C): CB 37.055 37.055 27.506 9.549 RESID 29 (C): H 8.466 8.466 9.075 -0.609 RESID 30 (K): N 119.011 119.011 125.456 -6.445 RESID 30 (K): HA 3.594 3.594 4.262 -0.668 RESID 30 (K): CA 61.244 61.244 58.486 2.758 RESID 30 (K): CB 34.240 34.240 32.656 1.584 RESID 30 (K): H 8.872 8.872 8.678 0.194 RESID 31 (K): N 117.963 117.963 120.249 -2.286 RESID 31 (K): HA 4.028 4.028 3.878 0.150 RESID 31 (K): CA 58.969 58.969 59.319 -0.350 RESID 31 (K): CB 32.325 32.325 31.685 0.640 RESID 31 (K): H 7.183 7.183 8.449 -1.266 RESID 32 (A): N 129.495 129.495 119.277 10.218 RESID 32 (A): HA 4.114 4.114 4.239 -0.125 RESID 32 (A): CA 55.145 55.145 53.603 1.542 RESID 32 (A): CB 18.092 18.092 18.613 -0.521 RESID 32 (A): H 11.370 11.370 8.298 3.072 RESID 33 (C): N 109.017 109.017 115.375 -6.358 RESID 33 (C): HA 4.895 4.895 4.662 0.233 RESID 33 (C): CA 54.274 54.274 58.029 -3.755 RESID 33 (C): CB 37.793 37.793 30.046 7.747 RESID 33 (C): H 7.904 7.904 7.183 0.721 RESID 34 (G): N 110.854 110.854 110.361 0.493 RESID 34 (G): CA 47.128 47.128 46.098 1.030 RESID 34 (G): H 8.130 8.130 8.786 -0.656 RESID 35 (L): N 118.448 118.448 118.919 -0.471 RESID 35 (L): HA 4.498 4.498 4.575 -0.077 RESID 35 (L): CA 54.259 54.259 55.557 -1.298 RESID 35 (L): CB 41.868 41.868 43.037 -1.169 RESID 35 (L): H 8.601 8.601 7.824 0.777 N HA C CA CB H RESID 3 (E): 2.564 0.366 ----- 0.742 0.356 0.085 RESID 4 (D): 2.161 0.499 ----- 0.391 2.263 0.190 RESID 5 (L): -2.028 0.296 ----- -0.457 0.671 1.277 RESID 6 (N): 0.223 0.107 ----- 0.815 2.189 -0.189 RESID 7 (A): 3.445 0.143 ----- -0.072 -0.077 0.439 RESID 8 (H): 0.003 0.069 ----- 6.974 -2.759 1.599 RESID 9 (C): -2.955 0.495 ----- -3.568 10.505 -0.280 RESID 10 (E): 0.907 0.159 ----- 0.486 -1.125 0.574 RESID 11 (M): 3.137 0.078 ----- -0.432 -0.337 -0.000 RESID 12 (W): -0.181 0.703 ----- 1.325 0.903 0.030 RESID 13 (Q): 4.022 0.092 ----- 0.608 -1.030 0.325 RESID 14 (Q): -6.166 -0.195 ----- 0.641 -0.462 -0.130 RESID 15 (L): -1.270 -0.081 ----- -0.216 0.690 -0.133 RESID 16 (G): 0.086 ----- ----- 0.770 ----- -0.061 RESID 17 (H): -3.724 -0.082 ----- -1.286 -0.259 -0.663 RESID 18 (C): 2.299 -0.453 ----- -2.240 11.194 0.990 RESID 19 (Q): -4.610 0.224 ----- -0.814 0.127 -0.582 RESID 20 (Y): 0.198 -0.002 ----- -0.657 -0.878 -0.628 RESID 21 (S): 9.391 -0.196 ----- 0.457 -0.941 -0.167 RESID 22 (P): ----- -0.314 ----- 1.349 -0.391 ----- RESID 23 (K): 2.659 0.130 ----- 0.469 0.009 -0.446 RESID 24 (Y): 6.558 -0.508 ----- -3.724 0.243 0.787 RESID 25 (M): -2.457 -0.222 ----- 0.079 -0.515 0.633 RESID 26 (G): -0.738 ----- ----- -1.573 ----- 0.156 RESID 27 (H): -2.745 0.055 ----- -0.542 -0.196 -1.152 RESID 28 (Y): -1.804 -0.337 ----- 1.229 -1.516 0.502 RESID 29 (C): 0.119 1.170 ----- -6.995 9.549 -0.609 RESID 30 (K): -6.445 -0.668 ----- 2.758 1.584 0.194 RESID 31 (K): -2.286 0.150 ----- -0.350 0.640 -1.266 RESID 32 (A): 10.218 -0.125 ----- 1.542 -0.521 3.072 RESID 33 (C): -6.358 0.233 ----- -3.755 7.747 0.721 RESID 34 (G): 0.493 ----- ----- 1.030 ----- -0.656 RESID 35 (L): -0.471 -0.077 ----- -1.298 -1.169 0.777 DATA CS_STAT_INFO N RMS: 3.896 ppm Count: 33 Average Difference: -0.225 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 34 Average Difference: -0.078 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.274 ppm Count: 33 Average Difference: 0.191 +/- 2.301 ppm DATA CS_STAT_INFO CB RMS: 4.157 ppm Count: 31 Average Difference: -1.527 +/- 3.930 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 33 Average Difference: -0.179 +/- 0.833 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.247 3.130 RESID 2 (C): CB 38.890 38.890 28.390 10.501 RESID 2 (C): H 9.029 9.029 8.497 0.532 RESID 3 (E): N 124.885 124.885 122.569 2.316 RESID 3 (E): HA 4.706 4.706 4.321 0.385 RESID 3 (E): CA 55.882 55.882 55.136 0.746 RESID 3 (E): CB 32.564 32.564 32.267 0.297 RESID 3 (E): H 8.376 8.376 8.346 0.030 RESID 4 (D): N 121.930 121.930 120.271 1.659 RESID 4 (D): HA 5.148 5.148 4.706 0.442 RESID 4 (D): CA 55.056 55.056 54.348 0.708 RESID 4 (D): CB 43.228 43.228 40.140 3.088 RESID 4 (D): H 8.876 8.876 8.632 0.244 RESID 5 (L): N 119.092 119.092 123.217 -4.125 RESID 5 (L): HA 4.700 4.700 4.188 0.512 RESID 5 (L): CA 54.430 54.430 56.557 -2.127 RESID 5 (L): CB 43.361 43.361 42.217 1.144 RESID 5 (L): H 9.373 9.373 8.677 0.696 RESID 6 (N): N 117.782 117.782 116.832 0.950 RESID 6 (N): HA 4.918 4.918 4.785 0.133 RESID 6 (N): CA 53.017 53.017 52.160 0.857 RESID 6 (N): CB 42.915 42.915 40.547 2.368 RESID 6 (N): H 7.398 7.398 7.554 -0.156 RESID 7 (A): N 130.815 130.815 127.290 3.525 RESID 7 (A): HA 4.152 4.152 4.081 0.071 RESID 7 (A): CA 54.108 54.108 54.086 0.022 RESID 7 (A): CB 18.370 18.370 18.526 -0.156 RESID 7 (A): H 9.016 9.016 8.554 0.462 RESID 8 (H): N 114.507 114.507 114.851 -0.344 RESID 8 (H): HA 4.335 4.335 4.270 0.065 RESID 8 (H): CA 62.017 62.017 55.349 6.668 RESID 8 (H): CB 25.596 25.596 28.644 -3.048 RESID 8 (H): H 9.346 9.346 7.893 1.453 RESID 9 (C): N 116.419 116.419 119.056 -2.637 RESID 9 (C): HA 4.434 4.434 3.799 0.635 RESID 9 (C): CA 59.789 59.789 63.216 -3.427 RESID 9 (C): CB 36.932 36.932 26.380 10.552 RESID 9 (C): H 7.505 7.505 7.540 -0.035 RESID 10 (E): N 119.951 119.951 119.020 0.931 RESID 10 (E): HA 4.082 4.082 3.923 0.159 RESID 10 (E): CA 60.177 60.177 59.564 0.613 RESID 10 (E): CB 28.147 28.147 29.269 -1.122 RESID 10 (E): H 8.848 8.848 8.237 0.611 RESID 11 (M): N 121.293 121.293 117.519 3.774 RESID 11 (M): HA 4.107 4.107 4.225 -0.118 RESID 11 (M): CA 58.574 58.574 58.807 -0.233 RESID 11 (M): CB 31.841 31.841 32.175 -0.334 RESID 11 (M): H 7.920 7.920 7.954 -0.034 RESID 12 (W): N 118.764 118.764 118.175 0.589 RESID 12 (W): HA 4.245 4.245 3.975 0.270 RESID 12 (W): CA 58.110 58.110 56.312 1.798 RESID 12 (W): CB 28.680 28.680 28.035 0.645 RESID 12 (W): H 8.383 8.383 7.912 0.471 RESID 13 (Q): N 123.583 123.583 119.811 3.772 RESID 13 (Q): HA 4.235 4.235 4.148 0.087 RESID 13 (Q): CA 59.211 59.211 58.598 0.613 RESID 13 (Q): CB 26.889 26.889 27.788 -0.899 RESID 13 (Q): H 9.051 9.051 8.765 0.285 RESID 14 (Q): N 114.111 114.111 120.480 -6.369 RESID 14 (Q): HA 3.975 3.975 4.147 -0.172 RESID 14 (Q): CA 58.935 58.935 58.344 0.591 RESID 14 (Q): CB 27.999 27.999 28.210 -0.211 RESID 14 (Q): H 8.359 8.359 8.397 -0.038 RESID 15 (L): N 117.658 117.658 118.480 -0.822 RESID 15 (L): HA 4.471 4.471 4.594 -0.123 RESID 15 (L): CA 54.794 54.794 54.865 -0.071 RESID 15 (L): CB 43.107 43.107 42.036 1.071 RESID 15 (L): H 7.553 7.553 7.465 0.088 RESID 16 (G): N 106.380 106.380 106.216 0.164 RESID 16 (G): CA 46.260 46.260 45.415 0.845 RESID 16 (G): H 7.859 7.859 8.047 -0.188 RESID 17 (H): N 116.016 116.016 120.010 -3.994 RESID 17 (H): HA 4.233 4.233 4.306 -0.073 RESID 17 (H): CA 58.912 58.912 60.426 -1.514 RESID 17 (H): CB 29.782 29.782 30.090 -0.308 RESID 17 (H): H 8.606 8.606 9.137 -0.531 RESID 18 (C): N 119.185 119.185 115.369 3.816 RESID 18 (C): HA 4.020 4.020 4.481 -0.461 RESID 18 (C): CA 59.405 59.405 61.170 -1.765 RESID 18 (C): CB 37.937 37.937 26.549 11.388 RESID 18 (C): H 9.681 9.681 8.617 1.064 RESID 19 (Q): N 114.091 114.091 118.373 -4.282 RESID 19 (Q): HA 4.284 4.284 4.042 0.242 RESID 19 (Q): CA 57.548 57.548 58.288 -0.739 RESID 19 (Q): CB 28.742 28.742 28.643 0.099 RESID 19 (Q): H 7.173 7.173 7.998 -0.825 RESID 20 (Y): N 116.340 116.340 115.618 0.722 RESID 20 (Y): HA 4.633 4.633 4.641 -0.008 RESID 20 (Y): CA 58.801 58.801 59.249 -0.448 RESID 20 (Y): CB 38.974 38.974 39.882 -0.908 RESID 20 (Y): H 7.442 7.442 8.424 -0.982 RESID 21 (S): N 123.873 123.873 113.458 10.415 RESID 21 (S): HA 4.933 4.933 5.086 -0.153 RESID 21 (S): CA 54.779 54.779 54.451 0.328 RESID 21 (S): CB 63.040 63.040 63.530 -0.490 RESID 21 (S): H 8.372 8.372 8.439 -0.067 RESID 22 (P): HA 4.243 4.243 4.612 -0.369 RESID 22 (P): CA 65.637 65.637 64.037 1.600 RESID 22 (P): CB 31.840 31.840 32.416 -0.576 RESID 23 (K): N 121.196 121.196 118.840 2.356 RESID 23 (K): HA 4.126 4.126 3.990 0.136 RESID 23 (K): CA 59.531 59.531 59.069 0.462 RESID 23 (K): CB 31.668 31.668 31.567 0.101 RESID 23 (K): H 8.225 8.225 8.631 -0.406 RESID 24 (Y): N 120.716 120.716 113.625 7.091 RESID 24 (Y): HA 4.324 4.324 4.769 -0.445 RESID 24 (Y): CA 55.347 55.347 58.855 -3.508 RESID 24 (Y): CB 39.369 39.369 39.092 0.277 RESID 24 (Y): H 8.318 8.318 7.437 0.881 RESID 25 (M): N 117.494 117.494 119.109 -1.615 RESID 25 (M): HA 4.344 4.344 4.627 -0.283 RESID 25 (M): CA 56.843 56.843 55.986 0.857 RESID 25 (M): CB 31.620 31.620 32.323 -0.703 RESID 25 (M): H 8.636 8.636 7.709 0.927 RESID 26 (G): N 104.942 104.942 106.120 -1.178 RESID 26 (G): CA 45.915 45.915 47.434 -1.519 RESID 26 (G): H 8.290 8.290 8.270 0.020 RESID 27 (H): N 115.046 115.046 117.781 -2.735 RESID 27 (H): HA 4.566 4.566 4.544 0.022 RESID 27 (H): CA 56.626 56.626 57.044 -0.418 RESID 27 (H): CB 29.875 29.875 30.051 -0.176 RESID 27 (H): H 7.206 7.206 8.363 -1.157 RESID 28 (Y): N 114.431 114.431 116.281 -1.850 RESID 28 (Y): HA 4.311 4.311 4.652 -0.341 RESID 28 (Y): CA 61.449 61.449 60.130 1.319 RESID 28 (Y): CB 40.662 40.662 42.252 -1.590 RESID 28 (Y): H 8.199 8.199 7.779 0.420 RESID 29 (C): N 119.776 119.776 120.000 -0.224 RESID 29 (C): HA 6.006 6.006 4.859 1.147 RESID 29 (C): CA 51.384 51.384 58.599 -7.215 RESID 29 (C): CB 37.055 37.055 27.330 9.725 RESID 29 (C): H 8.466 8.466 8.920 -0.454 RESID 30 (K): N 119.011 119.011 125.432 -6.421 RESID 30 (K): HA 3.594 3.594 4.253 -0.659 RESID 30 (K): CA 61.244 61.244 58.435 2.809 RESID 30 (K): CB 34.240 34.240 32.666 1.575 RESID 30 (K): H 8.872 8.872 8.643 0.229 RESID 31 (K): N 117.963 117.963 120.307 -2.344 RESID 31 (K): HA 4.028 4.028 3.919 0.109 RESID 31 (K): CA 58.969 58.969 59.323 -0.354 RESID 31 (K): CB 32.325 32.325 31.848 0.477 RESID 31 (K): H 7.183 7.183 8.336 -1.153 RESID 32 (A): N 129.495 129.495 119.946 9.549 RESID 32 (A): HA 4.114 4.114 4.196 -0.082 RESID 32 (A): CA 55.145 55.145 53.745 1.401 RESID 32 (A): CB 18.092 18.092 18.702 -0.610 RESID 32 (A): H 11.370 11.370 8.105 3.265 RESID 33 (C): N 109.017 109.017 115.841 -6.824 RESID 33 (C): HA 4.895 4.895 4.593 0.302 RESID 33 (C): CA 54.274 54.274 58.252 -3.978 RESID 33 (C): CB 37.793 37.793 31.109 6.684 RESID 33 (C): H 7.904 7.904 7.224 0.680 RESID 34 (G): N 110.854 110.854 109.671 1.183 RESID 34 (G): CA 47.128 47.128 46.540 0.588 RESID 34 (G): H 8.130 8.130 8.850 -0.720 RESID 35 (L): N 118.448 118.448 118.675 -0.227 RESID 35 (L): HA 4.498 4.498 4.532 -0.034 RESID 35 (L): CA 54.259 54.259 55.394 -1.135 RESID 35 (L): CB 41.868 41.868 42.763 -0.895 RESID 35 (L): H 8.601 8.601 7.292 1.309 N HA C CA CB H RESID 3 (E): 2.316 0.385 ----- 0.746 0.297 0.030 RESID 4 (D): 1.659 0.442 ----- 0.708 3.088 0.244 RESID 5 (L): -4.125 0.512 ----- -2.127 1.144 0.696 RESID 6 (N): 0.950 0.133 ----- 0.857 2.368 -0.156 RESID 7 (A): 3.525 0.071 ----- 0.022 -0.156 0.462 RESID 8 (H): -0.344 0.065 ----- 6.668 -3.048 1.453 RESID 9 (C): -2.637 0.635 ----- -3.427 10.552 -0.035 RESID 10 (E): 0.931 0.159 ----- 0.613 -1.122 0.611 RESID 11 (M): 3.774 -0.118 ----- -0.233 -0.334 -0.034 RESID 12 (W): 0.589 0.270 ----- 1.798 0.645 0.471 RESID 13 (Q): 3.772 0.087 ----- 0.613 -0.899 0.285 RESID 14 (Q): -6.369 -0.172 ----- 0.591 -0.211 -0.038 RESID 15 (L): -0.822 -0.123 ----- -0.071 1.071 0.088 RESID 16 (G): 0.164 ----- ----- 0.845 ----- -0.188 RESID 17 (H): -3.994 -0.073 ----- -1.514 -0.308 -0.531 RESID 18 (C): 3.816 -0.461 ----- -1.765 11.388 1.064 RESID 19 (Q): -4.282 0.242 ----- -0.739 0.099 -0.825 RESID 20 (Y): 0.722 -0.008 ----- -0.448 -0.908 -0.982 RESID 21 (S): 10.415 -0.153 ----- 0.328 -0.490 -0.067 RESID 22 (P): ----- -0.369 ----- 1.600 -0.576 ----- RESID 23 (K): 2.356 0.136 ----- 0.462 0.101 -0.406 RESID 24 (Y): 7.091 -0.445 ----- -3.508 0.277 0.881 RESID 25 (M): -1.615 -0.283 ----- 0.857 -0.703 0.927 RESID 26 (G): -1.178 ----- ----- -1.519 ----- 0.020 RESID 27 (H): -2.735 0.022 ----- -0.418 -0.176 -1.157 RESID 28 (Y): -1.850 -0.341 ----- 1.319 -1.590 0.420 RESID 29 (C): -0.224 1.147 ----- -7.215 9.725 -0.454 RESID 30 (K): -6.421 -0.659 ----- 2.809 1.575 0.229 RESID 31 (K): -2.344 0.109 ----- -0.354 0.477 -1.153 RESID 32 (A): 9.549 -0.082 ----- 1.401 -0.610 3.265 RESID 33 (C): -6.824 0.302 ----- -3.978 6.684 0.680 RESID 34 (G): 1.183 ----- ----- 0.588 ----- -0.720 RESID 35 (L): -0.227 -0.034 ----- -1.135 -0.895 1.309 DATA CS_STAT_INFO N RMS: 4.048 ppm Count: 33 Average Difference: -0.302 +/- 4.100 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 34 Average Difference: -0.077 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.292 ppm Count: 33 Average Difference: 0.171 +/- 2.321 ppm DATA CS_STAT_INFO CB RMS: 4.130 ppm Count: 31 Average Difference: -1.547 +/- 3.892 ppm DATA CS_STAT_INFO HN RMS: 0.874 ppm Count: 33 Average Difference: -0.210 +/- 0.862 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 121.035 5.342 RESID 2 (C): CB 38.890 38.890 27.036 11.854 RESID 2 (C): H 9.029 9.029 8.400 0.629 RESID 3 (E): N 124.885 124.885 122.288 2.597 RESID 3 (E): HA 4.706 4.706 4.387 0.319 RESID 3 (E): CA 55.882 55.882 54.867 1.015 RESID 3 (E): CB 32.564 32.564 32.760 -0.196 RESID 3 (E): H 8.376 8.376 8.482 -0.106 RESID 4 (D): N 121.930 121.930 120.601 1.329 RESID 4 (D): HA 5.148 5.148 4.746 0.402 RESID 4 (D): CA 55.056 55.056 53.967 1.089 RESID 4 (D): CB 43.228 43.228 40.237 2.991 RESID 4 (D): H 8.876 8.876 8.635 0.241 RESID 5 (L): N 119.092 119.092 122.838 -3.746 RESID 5 (L): HA 4.700 4.700 4.172 0.528 RESID 5 (L): CA 54.430 54.430 56.845 -2.415 RESID 5 (L): CB 43.361 43.361 42.181 1.181 RESID 5 (L): H 9.373 9.373 8.748 0.625 RESID 6 (N): N 117.782 117.782 116.392 1.390 RESID 6 (N): HA 4.918 4.918 4.829 0.089 RESID 6 (N): CA 53.017 53.017 52.306 0.711 RESID 6 (N): CB 42.915 42.915 40.237 2.678 RESID 6 (N): H 7.398 7.398 7.586 -0.188 RESID 7 (A): N 130.815 130.815 126.757 4.058 RESID 7 (A): HA 4.152 4.152 4.030 0.122 RESID 7 (A): CA 54.108 54.108 54.247 -0.139 RESID 7 (A): CB 18.370 18.370 18.512 -0.142 RESID 7 (A): H 9.016 9.016 8.628 0.388 RESID 8 (H): N 114.507 114.507 115.306 -0.799 RESID 8 (H): HA 4.335 4.335 4.210 0.125 RESID 8 (H): CA 62.017 62.017 55.302 6.715 RESID 8 (H): CB 25.596 25.596 28.408 -2.812 RESID 8 (H): H 9.346 9.346 7.900 1.446 RESID 9 (C): N 116.419 116.419 119.083 -2.664 RESID 9 (C): HA 4.434 4.434 3.878 0.556 RESID 9 (C): CA 59.789 59.789 63.178 -3.389 RESID 9 (C): CB 36.932 36.932 26.273 10.659 RESID 9 (C): H 7.505 7.505 7.810 -0.305 RESID 10 (E): N 119.951 119.951 119.253 0.698 RESID 10 (E): HA 4.082 4.082 3.937 0.145 RESID 10 (E): CA 60.177 60.177 59.664 0.513 RESID 10 (E): CB 28.147 28.147 29.308 -1.161 RESID 10 (E): H 8.848 8.848 8.093 0.755 RESID 11 (M): N 121.293 121.293 117.254 4.039 RESID 11 (M): HA 4.107 4.107 4.118 -0.011 RESID 11 (M): CA 58.574 58.574 57.992 0.582 RESID 11 (M): CB 31.841 31.841 31.262 0.579 RESID 11 (M): H 7.920 7.920 7.974 -0.054 RESID 12 (W): N 118.764 118.764 118.843 -0.079 RESID 12 (W): HA 4.245 4.245 3.921 0.324 RESID 12 (W): CA 58.110 58.110 56.527 1.583 RESID 12 (W): CB 28.680 28.680 27.784 0.896 RESID 12 (W): H 8.383 8.383 7.975 0.408 RESID 13 (Q): N 123.583 123.583 120.421 3.162 RESID 13 (Q): HA 4.235 4.235 4.227 0.008 RESID 13 (Q): CA 59.211 59.211 58.368 0.843 RESID 13 (Q): CB 26.889 26.889 28.231 -1.342 RESID 13 (Q): H 9.051 9.051 8.795 0.256 RESID 14 (Q): N 114.111 114.111 120.156 -6.045 RESID 14 (Q): HA 3.975 3.975 4.151 -0.176 RESID 14 (Q): CA 58.935 58.935 58.294 0.641 RESID 14 (Q): CB 27.999 27.999 28.247 -0.247 RESID 14 (Q): H 8.359 8.359 8.390 -0.031 RESID 15 (L): N 117.658 117.658 117.025 0.633 RESID 15 (L): HA 4.471 4.471 4.522 -0.051 RESID 15 (L): CA 54.794 54.794 54.842 -0.048 RESID 15 (L): CB 43.107 43.107 42.285 0.822 RESID 15 (L): H 7.553 7.553 7.629 -0.076 RESID 16 (G): N 106.380 106.380 104.810 1.570 RESID 16 (G): CA 46.260 46.260 45.370 0.890 RESID 16 (G): H 7.859 7.859 7.862 -0.003 RESID 17 (H): N 116.016 116.016 119.985 -3.969 RESID 17 (H): HA 4.233 4.233 4.268 -0.035 RESID 17 (H): CA 58.912 58.912 60.269 -1.357 RESID 17 (H): CB 29.782 29.782 29.940 -0.158 RESID 17 (H): H 8.606 8.606 9.218 -0.612 RESID 18 (C): N 119.185 119.185 116.135 3.050 RESID 18 (C): HA 4.020 4.020 4.418 -0.398 RESID 18 (C): CA 59.405 59.405 61.377 -1.972 RESID 18 (C): CB 37.937 37.937 26.332 11.605 RESID 18 (C): H 9.681 9.681 8.529 1.152 RESID 19 (Q): N 114.091 114.091 118.560 -4.469 RESID 19 (Q): HA 4.284 4.284 4.035 0.249 RESID 19 (Q): CA 57.548 57.548 58.464 -0.916 RESID 19 (Q): CB 28.742 28.742 28.566 0.176 RESID 19 (Q): H 7.173 7.173 7.912 -0.739 RESID 20 (Y): N 116.340 116.340 116.400 -0.060 RESID 20 (Y): HA 4.633 4.633 4.596 0.037 RESID 20 (Y): CA 58.801 58.801 59.578 -0.777 RESID 20 (Y): CB 38.974 38.974 39.647 -0.673 RESID 20 (Y): H 7.442 7.442 8.227 -0.785 RESID 21 (S): N 123.873 123.873 114.694 9.179 RESID 21 (S): HA 4.933 4.933 5.093 -0.160 RESID 21 (S): CA 54.779 54.779 54.661 0.118 RESID 21 (S): CB 63.040 63.040 63.936 -0.896 RESID 21 (S): H 8.372 8.372 8.535 -0.163 RESID 22 (P): HA 4.243 4.243 4.532 -0.289 RESID 22 (P): CA 65.637 65.637 64.193 1.444 RESID 22 (P): CB 31.840 31.840 32.045 -0.205 RESID 23 (K): N 121.196 121.196 119.315 1.881 RESID 23 (K): HA 4.126 4.126 3.973 0.153 RESID 23 (K): CA 59.531 59.531 58.900 0.631 RESID 23 (K): CB 31.668 31.668 31.775 -0.107 RESID 23 (K): H 8.225 8.225 8.527 -0.302 RESID 24 (Y): N 120.716 120.716 114.155 6.561 RESID 24 (Y): HA 4.324 4.324 4.754 -0.430 RESID 24 (Y): CA 55.347 55.347 59.235 -3.888 RESID 24 (Y): CB 39.369 39.369 39.278 0.091 RESID 24 (Y): H 8.318 8.318 7.513 0.805 RESID 25 (M): N 117.494 117.494 119.115 -1.621 RESID 25 (M): HA 4.344 4.344 4.582 -0.238 RESID 25 (M): CA 56.843 56.843 58.575 -1.732 RESID 25 (M): CB 31.620 31.620 33.132 -1.512 RESID 25 (M): H 8.636 8.636 7.697 0.939 RESID 26 (G): N 104.942 104.942 106.975 -2.033 RESID 26 (G): CA 45.915 45.915 47.247 -1.332 RESID 26 (G): H 8.290 8.290 8.478 -0.188 RESID 27 (H): N 115.046 115.046 118.274 -3.228 RESID 27 (H): HA 4.566 4.566 4.566 0.000 RESID 27 (H): CA 56.626 56.626 56.889 -0.263 RESID 27 (H): CB 29.875 29.875 30.602 -0.727 RESID 27 (H): H 7.206 7.206 8.245 -1.039 RESID 28 (Y): N 114.431 114.431 116.143 -1.712 RESID 28 (Y): HA 4.311 4.311 4.638 -0.327 RESID 28 (Y): CA 61.449 61.449 60.117 1.332 RESID 28 (Y): CB 40.662 40.662 42.425 -1.764 RESID 28 (Y): H 8.199 8.199 7.754 0.445 RESID 29 (C): N 119.776 119.776 119.145 0.631 RESID 29 (C): HA 6.006 6.006 4.862 1.144 RESID 29 (C): CA 51.384 51.384 57.961 -6.577 RESID 29 (C): CB 37.055 37.055 27.364 9.691 RESID 29 (C): H 8.466 8.466 9.018 -0.552 RESID 30 (K): N 119.011 119.011 125.021 -6.010 RESID 30 (K): HA 3.594 3.594 4.232 -0.638 RESID 30 (K): CA 61.244 61.244 58.454 2.790 RESID 30 (K): CB 34.240 34.240 32.619 1.621 RESID 30 (K): H 8.872 8.872 7.964 0.908 RESID 31 (K): N 117.963 117.963 119.993 -2.030 RESID 31 (K): HA 4.028 4.028 3.888 0.140 RESID 31 (K): CA 58.969 58.969 59.279 -0.310 RESID 31 (K): CB 32.325 32.325 31.597 0.728 RESID 31 (K): H 7.183 7.183 8.453 -1.270 RESID 32 (A): N 129.495 129.495 119.199 10.296 RESID 32 (A): HA 4.114 4.114 4.301 -0.187 RESID 32 (A): CA 55.145 55.145 53.273 1.872 RESID 32 (A): CB 18.092 18.092 18.631 -0.539 RESID 32 (A): H 11.370 11.370 8.289 3.081 RESID 33 (C): N 109.017 109.017 115.795 -6.778 RESID 33 (C): HA 4.895 4.895 4.579 0.316 RESID 33 (C): CA 54.274 54.274 58.390 -4.116 RESID 33 (C): CB 37.793 37.793 30.691 7.102 RESID 33 (C): H 7.904 7.904 7.410 0.494 RESID 34 (G): N 110.854 110.854 109.678 1.176 RESID 34 (G): CA 47.128 47.128 46.606 0.522 RESID 34 (G): H 8.130 8.130 8.713 -0.583 RESID 35 (L): N 118.448 118.448 119.460 -1.012 RESID 35 (L): HA 4.498 4.498 4.250 0.248 RESID 35 (L): CA 54.259 54.259 55.967 -1.708 RESID 35 (L): CB 41.868 41.868 42.098 -0.230 RESID 35 (L): H 8.601 8.601 7.627 0.974 N HA C CA CB H RESID 3 (E): 2.597 0.319 ----- 1.015 -0.196 -0.106 RESID 4 (D): 1.329 0.402 ----- 1.089 2.991 0.241 RESID 5 (L): -3.746 0.528 ----- -2.415 1.181 0.625 RESID 6 (N): 1.390 0.089 ----- 0.711 2.678 -0.188 RESID 7 (A): 4.058 0.122 ----- -0.139 -0.142 0.388 RESID 8 (H): -0.799 0.125 ----- 6.715 -2.812 1.446 RESID 9 (C): -2.664 0.556 ----- -3.389 10.659 -0.305 RESID 10 (E): 0.698 0.145 ----- 0.513 -1.161 0.755 RESID 11 (M): 4.039 -0.011 ----- 0.582 0.579 -0.054 RESID 12 (W): -0.079 0.324 ----- 1.583 0.896 0.408 RESID 13 (Q): 3.162 0.008 ----- 0.843 -1.342 0.256 RESID 14 (Q): -6.045 -0.176 ----- 0.641 -0.247 -0.031 RESID 15 (L): 0.633 -0.051 ----- -0.048 0.822 -0.076 RESID 16 (G): 1.570 ----- ----- 0.890 ----- -0.003 RESID 17 (H): -3.969 -0.035 ----- -1.357 -0.158 -0.612 RESID 18 (C): 3.050 -0.398 ----- -1.972 11.605 1.152 RESID 19 (Q): -4.469 0.249 ----- -0.916 0.176 -0.739 RESID 20 (Y): -0.060 0.037 ----- -0.777 -0.673 -0.785 RESID 21 (S): 9.179 -0.160 ----- 0.118 -0.896 -0.163 RESID 22 (P): ----- -0.289 ----- 1.444 -0.205 ----- RESID 23 (K): 1.881 0.153 ----- 0.631 -0.107 -0.302 RESID 24 (Y): 6.561 -0.430 ----- -3.888 0.091 0.805 RESID 25 (M): -1.621 -0.238 ----- -1.732 -1.512 0.939 RESID 26 (G): -2.033 ----- ----- -1.332 ----- -0.188 RESID 27 (H): -3.228 0.000 ----- -0.263 -0.727 -1.039 RESID 28 (Y): -1.712 -0.327 ----- 1.332 -1.764 0.445 RESID 29 (C): 0.631 1.144 ----- -6.577 9.691 -0.552 RESID 30 (K): -6.010 -0.638 ----- 2.790 1.621 0.908 RESID 31 (K): -2.030 0.140 ----- -0.310 0.728 -1.270 RESID 32 (A): 10.296 -0.187 ----- 1.872 -0.539 3.081 RESID 33 (C): -6.778 0.316 ----- -4.116 7.102 0.494 RESID 34 (G): 1.176 ----- ----- 0.522 ----- -0.583 RESID 35 (L): -1.012 0.248 ----- -1.708 -0.230 0.974 DATA CS_STAT_INFO N RMS: 4.024 ppm Count: 33 Average Difference: -0.344 +/- 4.072 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 34 Average Difference: -0.093 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.312 ppm Count: 33 Average Difference: 0.232 +/- 2.336 ppm DATA CS_STAT_INFO CB RMS: 4.305 ppm Count: 31 Average Difference: -1.612 +/- 4.058 ppm DATA CS_STAT_INFO HN RMS: 0.846 ppm Count: 33 Average Difference: -0.198 +/- 0.835 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.169 3.208 RESID 2 (C): CB 38.890 38.890 28.109 10.781 RESID 2 (C): H 9.029 9.029 8.366 0.663 RESID 3 (E): N 124.885 124.885 123.258 1.627 RESID 3 (E): HA 4.706 4.706 4.316 0.390 RESID 3 (E): CA 55.882 55.882 55.061 0.821 RESID 3 (E): CB 32.564 32.564 32.648 -0.084 RESID 3 (E): H 8.376 8.376 8.253 0.123 RESID 4 (D): N 121.930 121.930 120.083 1.847 RESID 4 (D): HA 5.148 5.148 4.699 0.449 RESID 4 (D): CA 55.056 55.056 54.173 0.883 RESID 4 (D): CB 43.228 43.228 40.479 2.749 RESID 4 (D): H 8.876 8.876 8.478 0.398 RESID 5 (L): N 119.092 119.092 123.062 -3.970 RESID 5 (L): HA 4.700 4.700 4.167 0.533 RESID 5 (L): CA 54.430 54.430 56.753 -2.323 RESID 5 (L): CB 43.361 43.361 42.224 1.137 RESID 5 (L): H 9.373 9.373 8.780 0.593 RESID 6 (N): N 117.782 117.782 116.345 1.437 RESID 6 (N): HA 4.918 4.918 4.823 0.095 RESID 6 (N): CA 53.017 53.017 52.548 0.469 RESID 6 (N): CB 42.915 42.915 40.545 2.370 RESID 6 (N): H 7.398 7.398 7.584 -0.186 RESID 7 (A): N 130.815 130.815 126.750 4.065 RESID 7 (A): HA 4.152 4.152 4.051 0.101 RESID 7 (A): CA 54.108 54.108 54.093 0.015 RESID 7 (A): CB 18.370 18.370 18.539 -0.169 RESID 7 (A): H 9.016 9.016 8.597 0.419 RESID 8 (H): N 114.507 114.507 115.161 -0.654 RESID 8 (H): HA 4.335 4.335 4.226 0.109 RESID 8 (H): CA 62.017 62.017 55.490 6.527 RESID 8 (H): CB 25.596 25.596 28.516 -2.920 RESID 8 (H): H 9.346 9.346 7.852 1.494 RESID 9 (C): N 116.419 116.419 119.091 -2.672 RESID 9 (C): HA 4.434 4.434 3.880 0.554 RESID 9 (C): CA 59.789 59.789 63.229 -3.440 RESID 9 (C): CB 36.932 36.932 26.323 10.609 RESID 9 (C): H 7.505 7.505 7.706 -0.201 RESID 10 (E): N 119.951 119.951 119.542 0.409 RESID 10 (E): HA 4.082 4.082 3.927 0.155 RESID 10 (E): CA 60.177 60.177 59.911 0.266 RESID 10 (E): CB 28.147 28.147 29.322 -1.175 RESID 10 (E): H 8.848 8.848 8.256 0.592 RESID 11 (M): N 121.293 121.293 117.474 3.819 RESID 11 (M): HA 4.107 4.107 4.247 -0.140 RESID 11 (M): CA 58.574 58.574 58.518 0.056 RESID 11 (M): CB 31.841 31.841 32.048 -0.207 RESID 11 (M): H 7.920 7.920 7.184 0.736 RESID 12 (W): N 118.764 118.764 118.026 0.738 RESID 12 (W): HA 4.245 4.245 3.833 0.412 RESID 12 (W): CA 58.110 58.110 56.407 1.703 RESID 12 (W): CB 28.680 28.680 28.263 0.417 RESID 12 (W): H 8.383 8.383 7.811 0.572 RESID 13 (Q): N 123.583 123.583 120.481 3.102 RESID 13 (Q): HA 4.235 4.235 4.234 0.001 RESID 13 (Q): CA 59.211 59.211 58.379 0.832 RESID 13 (Q): CB 26.889 26.889 28.216 -1.327 RESID 13 (Q): H 9.051 9.051 8.835 0.215 RESID 14 (Q): N 114.111 114.111 120.466 -6.355 RESID 14 (Q): HA 3.975 3.975 4.154 -0.179 RESID 14 (Q): CA 58.935 58.935 58.330 0.605 RESID 14 (Q): CB 27.999 27.999 28.250 -0.251 RESID 14 (Q): H 8.359 8.359 8.321 0.038 RESID 15 (L): N 117.658 117.658 116.636 1.022 RESID 15 (L): HA 4.471 4.471 4.576 -0.105 RESID 15 (L): CA 54.794 54.794 54.699 0.095 RESID 15 (L): CB 43.107 43.107 42.146 0.961 RESID 15 (L): H 7.553 7.553 7.298 0.255 RESID 16 (G): N 106.380 106.380 104.871 1.509 RESID 16 (G): CA 46.260 46.260 45.456 0.804 RESID 16 (G): H 7.859 7.859 7.900 -0.041 RESID 17 (H): N 116.016 116.016 119.880 -3.864 RESID 17 (H): HA 4.233 4.233 4.264 -0.031 RESID 17 (H): CA 58.912 58.912 60.152 -1.240 RESID 17 (H): CB 29.782 29.782 29.921 -0.139 RESID 17 (H): H 8.606 8.606 9.244 -0.638 RESID 18 (C): N 119.185 119.185 116.220 2.965 RESID 18 (C): HA 4.020 4.020 4.422 -0.402 RESID 18 (C): CA 59.405 59.405 61.392 -1.987 RESID 18 (C): CB 37.937 37.937 26.351 11.586 RESID 18 (C): H 9.681 9.681 8.521 1.160 RESID 19 (Q): N 114.091 114.091 118.652 -4.561 RESID 19 (Q): HA 4.284 4.284 4.055 0.229 RESID 19 (Q): CA 57.548 57.548 58.480 -0.932 RESID 19 (Q): CB 28.742 28.742 28.638 0.104 RESID 19 (Q): H 7.173 7.173 7.918 -0.745 RESID 20 (Y): N 116.340 116.340 116.409 -0.069 RESID 20 (Y): HA 4.633 4.633 4.554 0.079 RESID 20 (Y): CA 58.801 58.801 60.191 -1.390 RESID 20 (Y): CB 38.974 38.974 39.683 -0.709 RESID 20 (Y): H 7.442 7.442 8.376 -0.934 RESID 21 (S): N 123.873 123.873 113.628 10.245 RESID 21 (S): HA 4.933 4.933 5.080 -0.147 RESID 21 (S): CA 54.779 54.779 54.336 0.443 RESID 21 (S): CB 63.040 63.040 63.916 -0.876 RESID 21 (S): H 8.372 8.372 8.362 0.010 RESID 22 (P): HA 4.243 4.243 4.540 -0.297 RESID 22 (P): CA 65.637 65.637 64.147 1.490 RESID 22 (P): CB 31.840 31.840 32.217 -0.377 RESID 23 (K): N 121.196 121.196 118.703 2.493 RESID 23 (K): HA 4.126 4.126 3.966 0.160 RESID 23 (K): CA 59.531 59.531 59.015 0.516 RESID 23 (K): CB 31.668 31.668 31.519 0.149 RESID 23 (K): H 8.225 8.225 8.594 -0.369 RESID 24 (Y): N 120.716 120.716 113.760 6.956 RESID 24 (Y): HA 4.324 4.324 4.810 -0.486 RESID 24 (Y): CA 55.347 55.347 59.018 -3.671 RESID 24 (Y): CB 39.369 39.369 39.266 0.103 RESID 24 (Y): H 8.318 8.318 7.418 0.900 RESID 25 (M): N 117.494 117.494 119.750 -2.256 RESID 25 (M): HA 4.344 4.344 4.494 -0.150 RESID 25 (M): CA 56.843 56.843 59.003 -2.160 RESID 25 (M): CB 31.620 31.620 32.971 -1.351 RESID 25 (M): H 8.636 8.636 7.712 0.924 RESID 26 (G): N 104.942 104.942 105.972 -1.030 RESID 26 (G): CA 45.915 45.915 47.516 -1.601 RESID 26 (G): H 8.290 8.290 8.277 0.013 RESID 27 (H): N 115.046 115.046 117.670 -2.624 RESID 27 (H): HA 4.566 4.566 4.587 -0.021 RESID 27 (H): CA 56.626 56.626 56.936 -0.310 RESID 27 (H): CB 29.875 29.875 30.172 -0.297 RESID 27 (H): H 7.206 7.206 8.307 -1.101 RESID 28 (Y): N 114.431 114.431 116.314 -1.883 RESID 28 (Y): HA 4.311 4.311 4.627 -0.316 RESID 28 (Y): CA 61.449 61.449 60.188 1.261 RESID 28 (Y): CB 40.662 40.662 42.234 -1.572 RESID 28 (Y): H 8.199 8.199 7.776 0.423 RESID 29 (C): N 119.776 119.776 119.758 0.018 RESID 29 (C): HA 6.006 6.006 4.870 1.136 RESID 29 (C): CA 51.384 51.384 58.465 -7.081 RESID 29 (C): CB 37.055 37.055 27.538 9.517 RESID 29 (C): H 8.466 8.466 8.950 -0.484 RESID 30 (K): N 119.011 119.011 125.431 -6.420 RESID 30 (K): HA 3.594 3.594 4.258 -0.664 RESID 30 (K): CA 61.244 61.244 58.463 2.781 RESID 30 (K): CB 34.240 34.240 32.647 1.593 RESID 30 (K): H 8.872 8.872 8.665 0.207 RESID 31 (K): N 117.963 117.963 120.327 -2.364 RESID 31 (K): HA 4.028 4.028 3.917 0.111 RESID 31 (K): CA 58.969 58.969 59.296 -0.327 RESID 31 (K): CB 32.325 32.325 31.670 0.655 RESID 31 (K): H 7.183 7.183 8.456 -1.273 RESID 32 (A): N 129.495 129.495 119.673 9.822 RESID 32 (A): HA 4.114 4.114 4.281 -0.167 RESID 32 (A): CA 55.145 55.145 53.359 1.786 RESID 32 (A): CB 18.092 18.092 18.588 -0.496 RESID 32 (A): H 11.370 11.370 8.306 3.064 RESID 33 (C): N 109.017 109.017 115.634 -6.617 RESID 33 (C): HA 4.895 4.895 4.567 0.328 RESID 33 (C): CA 54.274 54.274 58.426 -4.152 RESID 33 (C): CB 37.793 37.793 30.503 7.290 RESID 33 (C): H 7.904 7.904 7.449 0.455 RESID 34 (G): N 110.854 110.854 110.078 0.776 RESID 34 (G): CA 47.128 47.128 46.342 0.786 RESID 34 (G): H 8.130 8.130 8.792 -0.662 RESID 35 (L): N 118.448 118.448 119.755 -1.307 RESID 35 (L): HA 4.498 4.498 4.325 0.173 RESID 35 (L): CA 54.259 54.259 55.997 -1.738 RESID 35 (L): CB 41.868 41.868 42.442 -0.574 RESID 35 (L): H 8.601 8.601 7.821 0.780 N HA C CA CB H RESID 3 (E): 1.627 0.390 ----- 0.821 -0.084 0.123 RESID 4 (D): 1.847 0.449 ----- 0.883 2.749 0.398 RESID 5 (L): -3.970 0.533 ----- -2.323 1.137 0.593 RESID 6 (N): 1.437 0.095 ----- 0.469 2.370 -0.186 RESID 7 (A): 4.065 0.101 ----- 0.015 -0.169 0.419 RESID 8 (H): -0.654 0.109 ----- 6.527 -2.920 1.494 RESID 9 (C): -2.672 0.554 ----- -3.440 10.609 -0.201 RESID 10 (E): 0.409 0.155 ----- 0.266 -1.175 0.592 RESID 11 (M): 3.819 -0.140 ----- 0.056 -0.207 0.736 RESID 12 (W): 0.738 0.412 ----- 1.703 0.417 0.572 RESID 13 (Q): 3.102 0.001 ----- 0.832 -1.327 0.215 RESID 14 (Q): -6.355 -0.179 ----- 0.605 -0.251 0.038 RESID 15 (L): 1.022 -0.105 ----- 0.095 0.961 0.255 RESID 16 (G): 1.509 ----- ----- 0.804 ----- -0.041 RESID 17 (H): -3.864 -0.031 ----- -1.240 -0.139 -0.638 RESID 18 (C): 2.965 -0.402 ----- -1.987 11.586 1.160 RESID 19 (Q): -4.561 0.229 ----- -0.932 0.104 -0.745 RESID 20 (Y): -0.069 0.079 ----- -1.390 -0.709 -0.934 RESID 21 (S): 10.245 -0.147 ----- 0.443 -0.876 0.010 RESID 22 (P): ----- -0.297 ----- 1.490 -0.377 ----- RESID 23 (K): 2.493 0.160 ----- 0.516 0.149 -0.369 RESID 24 (Y): 6.956 -0.486 ----- -3.671 0.103 0.900 RESID 25 (M): -2.256 -0.150 ----- -2.160 -1.351 0.924 RESID 26 (G): -1.030 ----- ----- -1.601 ----- 0.013 RESID 27 (H): -2.624 -0.021 ----- -0.310 -0.297 -1.101 RESID 28 (Y): -1.883 -0.316 ----- 1.261 -1.572 0.423 RESID 29 (C): 0.018 1.136 ----- -7.081 9.517 -0.484 RESID 30 (K): -6.420 -0.664 ----- 2.781 1.593 0.207 RESID 31 (K): -2.364 0.111 ----- -0.327 0.655 -1.273 RESID 32 (A): 9.822 -0.167 ----- 1.786 -0.496 3.064 RESID 33 (C): -6.617 0.328 ----- -4.152 7.290 0.455 RESID 34 (G): 0.776 ----- ----- 0.786 ----- -0.662 RESID 35 (L): -1.307 0.173 ----- -1.738 -0.574 0.780 DATA CS_STAT_INFO N RMS: 4.034 ppm Count: 33 Average Difference: -0.285 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 34 Average Difference: -0.083 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.346 ppm Count: 33 Average Difference: 0.310 +/- 2.362 ppm DATA CS_STAT_INFO CB RMS: 4.187 ppm Count: 31 Average Difference: -1.532 +/- 3.961 ppm DATA CS_STAT_INFO HN RMS: 0.847 ppm Count: 33 Average Difference: -0.224 +/- 0.830 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.002 4.375 RESID 2 (C): CB 38.890 38.890 27.144 11.746 RESID 2 (C): H 9.029 9.029 8.590 0.439 RESID 3 (E): N 124.885 124.885 121.489 3.396 RESID 3 (E): HA 4.706 4.706 4.348 0.358 RESID 3 (E): CA 55.882 55.882 55.383 0.499 RESID 3 (E): CB 32.564 32.564 33.124 -0.560 RESID 3 (E): H 8.376 8.376 8.390 -0.014 RESID 4 (D): N 121.930 121.930 120.542 1.388 RESID 4 (D): HA 5.148 5.148 4.679 0.469 RESID 4 (D): CA 55.056 55.056 54.642 0.414 RESID 4 (D): CB 43.228 43.228 40.880 2.348 RESID 4 (D): H 8.876 8.876 8.711 0.165 RESID 5 (L): N 119.092 119.092 121.316 -2.224 RESID 5 (L): HA 4.700 4.700 4.424 0.276 RESID 5 (L): CA 54.430 54.430 54.879 -0.449 RESID 5 (L): CB 43.361 43.361 42.694 0.667 RESID 5 (L): H 9.373 9.373 8.520 0.853 RESID 6 (N): N 117.782 117.782 118.014 -0.232 RESID 6 (N): HA 4.918 4.918 4.784 0.134 RESID 6 (N): CA 53.017 53.017 52.464 0.553 RESID 6 (N): CB 42.915 42.915 40.995 1.920 RESID 6 (N): H 7.398 7.398 7.584 -0.186 RESID 7 (A): N 130.815 130.815 127.086 3.729 RESID 7 (A): HA 4.152 4.152 4.113 0.039 RESID 7 (A): CA 54.108 54.108 53.715 0.393 RESID 7 (A): CB 18.370 18.370 18.717 -0.347 RESID 7 (A): H 9.016 9.016 8.631 0.385 RESID 8 (H): N 114.507 114.507 114.269 0.238 RESID 8 (H): HA 4.335 4.335 4.351 -0.016 RESID 8 (H): CA 62.017 62.017 54.537 7.480 RESID 8 (H): CB 25.596 25.596 28.571 -2.975 RESID 8 (H): H 9.346 9.346 7.917 1.429 RESID 9 (C): N 116.419 116.419 119.401 -2.982 RESID 9 (C): HA 4.434 4.434 3.982 0.452 RESID 9 (C): CA 59.789 59.789 63.349 -3.560 RESID 9 (C): CB 36.932 36.932 26.572 10.360 RESID 9 (C): H 7.505 7.505 7.727 -0.222 RESID 10 (E): N 119.951 119.951 119.096 0.855 RESID 10 (E): HA 4.082 4.082 3.924 0.158 RESID 10 (E): CA 60.177 60.177 59.765 0.412 RESID 10 (E): CB 28.147 28.147 29.299 -1.152 RESID 10 (E): H 8.848 8.848 8.361 0.487 RESID 11 (M): N 121.293 121.293 118.033 3.260 RESID 11 (M): HA 4.107 4.107 4.045 0.062 RESID 11 (M): CA 58.574 58.574 59.022 -0.448 RESID 11 (M): CB 31.841 31.841 32.160 -0.320 RESID 11 (M): H 7.920 7.920 7.911 0.009 RESID 12 (W): N 118.764 118.764 119.136 -0.372 RESID 12 (W): HA 4.245 4.245 3.836 0.409 RESID 12 (W): CA 58.110 58.110 56.709 1.401 RESID 12 (W): CB 28.680 28.680 27.791 0.888 RESID 12 (W): H 8.383 8.383 8.414 -0.031 RESID 13 (Q): N 123.583 123.583 119.560 4.023 RESID 13 (Q): HA 4.235 4.235 4.150 0.085 RESID 13 (Q): CA 59.211 59.211 58.592 0.619 RESID 13 (Q): CB 26.889 26.889 27.887 -0.999 RESID 13 (Q): H 9.051 9.051 8.774 0.277 RESID 14 (Q): N 114.111 114.111 120.376 -6.265 RESID 14 (Q): HA 3.975 3.975 4.171 -0.196 RESID 14 (Q): CA 58.935 58.935 58.303 0.632 RESID 14 (Q): CB 27.999 27.999 28.441 -0.442 RESID 14 (Q): H 8.359 8.359 8.472 -0.113 RESID 15 (L): N 117.658 117.658 119.021 -1.363 RESID 15 (L): HA 4.471 4.471 4.556 -0.085 RESID 15 (L): CA 54.794 54.794 55.019 -0.225 RESID 15 (L): CB 43.107 43.107 42.436 0.671 RESID 15 (L): H 7.553 7.553 7.708 -0.155 RESID 16 (G): N 106.380 106.380 106.292 0.088 RESID 16 (G): CA 46.260 46.260 45.438 0.822 RESID 16 (G): H 7.859 7.859 7.916 -0.057 RESID 17 (H): N 116.016 116.016 119.613 -3.597 RESID 17 (H): HA 4.233 4.233 4.345 -0.112 RESID 17 (H): CA 58.912 58.912 60.279 -1.367 RESID 17 (H): CB 29.782 29.782 30.106 -0.324 RESID 17 (H): H 8.606 8.606 9.268 -0.662 RESID 18 (C): N 119.185 119.185 116.225 2.960 RESID 18 (C): HA 4.020 4.020 4.446 -0.426 RESID 18 (C): CA 59.405 59.405 61.134 -1.729 RESID 18 (C): CB 37.937 37.937 26.768 11.168 RESID 18 (C): H 9.681 9.681 8.494 1.187 RESID 19 (Q): N 114.091 114.091 118.054 -3.963 RESID 19 (Q): HA 4.284 4.284 4.003 0.281 RESID 19 (Q): CA 57.548 57.548 58.190 -0.642 RESID 19 (Q): CB 28.742 28.742 28.624 0.118 RESID 19 (Q): H 7.173 7.173 7.994 -0.821 RESID 20 (Y): N 116.340 116.340 115.105 1.235 RESID 20 (Y): HA 4.633 4.633 4.651 -0.018 RESID 20 (Y): CA 58.801 58.801 59.219 -0.418 RESID 20 (Y): CB 38.974 38.974 39.887 -0.913 RESID 20 (Y): H 7.442 7.442 8.252 -0.810 RESID 21 (S): N 123.873 123.873 113.656 10.217 RESID 21 (S): HA 4.933 4.933 5.149 -0.216 RESID 21 (S): CA 54.779 54.779 54.657 0.122 RESID 21 (S): CB 63.040 63.040 63.792 -0.752 RESID 21 (S): H 8.372 8.372 8.442 -0.070 RESID 22 (P): HA 4.243 4.243 4.544 -0.301 RESID 22 (P): CA 65.637 65.637 64.359 1.278 RESID 22 (P): CB 31.840 31.840 32.312 -0.472 RESID 23 (K): N 121.196 121.196 118.215 2.981 RESID 23 (K): HA 4.126 4.126 3.999 0.127 RESID 23 (K): CA 59.531 59.531 59.000 0.531 RESID 23 (K): CB 31.668 31.668 31.616 0.052 RESID 23 (K): H 8.225 8.225 8.640 -0.415 RESID 24 (Y): N 120.716 120.716 114.212 6.504 RESID 24 (Y): HA 4.324 4.324 4.745 -0.421 RESID 24 (Y): CA 55.347 55.347 59.026 -3.679 RESID 24 (Y): CB 39.369 39.369 39.064 0.305 RESID 24 (Y): H 8.318 8.318 7.472 0.846 RESID 25 (M): N 117.494 117.494 118.842 -1.348 RESID 25 (M): HA 4.344 4.344 4.645 -0.301 RESID 25 (M): CA 56.843 56.843 55.863 0.980 RESID 25 (M): CB 31.620 31.620 32.441 -0.821 RESID 25 (M): H 8.636 8.636 7.852 0.784 RESID 26 (G): N 104.942 104.942 106.462 -1.520 RESID 26 (G): CA 45.915 45.915 47.437 -1.522 RESID 26 (G): H 8.290 8.290 8.357 -0.067 RESID 27 (H): N 115.046 115.046 118.191 -3.145 RESID 27 (H): HA 4.566 4.566 4.498 0.068 RESID 27 (H): CA 56.626 56.626 56.405 0.221 RESID 27 (H): CB 29.875 29.875 30.215 -0.340 RESID 27 (H): H 7.206 7.206 8.190 -0.984 RESID 28 (Y): N 114.431 114.431 116.106 -1.675 RESID 28 (Y): HA 4.311 4.311 4.694 -0.383 RESID 28 (Y): CA 61.449 61.449 60.058 1.391 RESID 28 (Y): CB 40.662 40.662 42.572 -1.911 RESID 28 (Y): H 8.199 8.199 7.757 0.442 RESID 29 (C): N 119.776 119.776 119.877 -0.101 RESID 29 (C): HA 6.006 6.006 4.903 1.103 RESID 29 (C): CA 51.384 51.384 58.273 -6.889 RESID 29 (C): CB 37.055 37.055 27.734 9.321 RESID 29 (C): H 8.466 8.466 9.171 -0.705 RESID 30 (K): N 119.011 119.011 124.941 -5.930 RESID 30 (K): HA 3.594 3.594 4.234 -0.640 RESID 30 (K): CA 61.244 61.244 58.618 2.626 RESID 30 (K): CB 34.240 34.240 32.548 1.692 RESID 30 (K): H 8.872 8.872 8.744 0.128 RESID 31 (K): N 117.963 117.963 120.347 -2.384 RESID 31 (K): HA 4.028 4.028 3.873 0.155 RESID 31 (K): CA 58.969 58.969 59.305 -0.336 RESID 31 (K): CB 32.325 32.325 31.693 0.632 RESID 31 (K): H 7.183 7.183 8.437 -1.254 RESID 32 (A): N 129.495 129.495 119.201 10.294 RESID 32 (A): HA 4.114 4.114 4.247 -0.133 RESID 32 (A): CA 55.145 55.145 53.598 1.547 RESID 32 (A): CB 18.092 18.092 18.623 -0.532 RESID 32 (A): H 11.370 11.370 8.296 3.074 RESID 33 (C): N 109.017 109.017 115.415 -6.398 RESID 33 (C): HA 4.895 4.895 4.637 0.258 RESID 33 (C): CA 54.274 54.274 58.046 -3.772 RESID 33 (C): CB 37.793 37.793 30.297 7.496 RESID 33 (C): H 7.904 7.904 7.170 0.734 RESID 34 (G): N 110.854 110.854 110.367 0.487 RESID 34 (G): CA 47.128 47.128 46.169 0.959 RESID 34 (G): H 8.130 8.130 8.789 -0.659 RESID 35 (L): N 118.448 118.448 118.972 -0.524 RESID 35 (L): HA 4.498 4.498 4.548 -0.050 RESID 35 (L): CA 54.259 54.259 55.584 -1.325 RESID 35 (L): CB 41.868 41.868 42.962 -1.094 RESID 35 (L): H 8.601 8.601 7.772 0.829 N HA C CA CB H RESID 3 (E): 3.396 0.358 ----- 0.499 -0.560 -0.014 RESID 4 (D): 1.388 0.469 ----- 0.414 2.348 0.165 RESID 5 (L): -2.224 0.276 ----- -0.449 0.667 0.853 RESID 6 (N): -0.232 0.134 ----- 0.553 1.920 -0.186 RESID 7 (A): 3.729 0.039 ----- 0.393 -0.347 0.385 RESID 8 (H): 0.238 -0.016 ----- 7.480 -2.975 1.429 RESID 9 (C): -2.982 0.452 ----- -3.560 10.360 -0.222 RESID 10 (E): 0.855 0.158 ----- 0.412 -1.152 0.487 RESID 11 (M): 3.260 0.062 ----- -0.448 -0.320 0.009 RESID 12 (W): -0.372 0.409 ----- 1.401 0.888 -0.031 RESID 13 (Q): 4.023 0.085 ----- 0.619 -0.999 0.277 RESID 14 (Q): -6.265 -0.196 ----- 0.632 -0.442 -0.113 RESID 15 (L): -1.363 -0.085 ----- -0.225 0.671 -0.155 RESID 16 (G): 0.088 ----- ----- 0.822 ----- -0.057 RESID 17 (H): -3.597 -0.112 ----- -1.367 -0.324 -0.662 RESID 18 (C): 2.960 -0.426 ----- -1.729 11.168 1.187 RESID 19 (Q): -3.963 0.281 ----- -0.642 0.118 -0.821 RESID 20 (Y): 1.235 -0.018 ----- -0.418 -0.913 -0.810 RESID 21 (S): 10.217 -0.216 ----- 0.122 -0.752 -0.070 RESID 22 (P): ----- -0.301 ----- 1.278 -0.472 ----- RESID 23 (K): 2.981 0.127 ----- 0.531 0.052 -0.415 RESID 24 (Y): 6.504 -0.421 ----- -3.679 0.305 0.846 RESID 25 (M): -1.348 -0.301 ----- 0.980 -0.821 0.784 RESID 26 (G): -1.520 ----- ----- -1.522 ----- -0.067 RESID 27 (H): -3.145 0.068 ----- 0.221 -0.340 -0.984 RESID 28 (Y): -1.675 -0.383 ----- 1.391 -1.911 0.442 RESID 29 (C): -0.101 1.103 ----- -6.889 9.321 -0.705 RESID 30 (K): -5.930 -0.640 ----- 2.626 1.692 0.128 RESID 31 (K): -2.384 0.155 ----- -0.336 0.632 -1.254 RESID 32 (A): 10.294 -0.133 ----- 1.547 -0.532 3.074 RESID 33 (C): -6.398 0.258 ----- -3.772 7.496 0.734 RESID 34 (G): 0.487 ----- ----- 0.959 ----- -0.659 RESID 35 (L): -0.524 -0.050 ----- -1.325 -1.094 0.829 DATA CS_STAT_INFO N RMS: 4.003 ppm Count: 33 Average Difference: -0.364 +/- 4.048 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 34 Average Difference: -0.065 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.293 ppm Count: 33 Average Difference: 0.105 +/- 2.326 ppm DATA CS_STAT_INFO CB RMS: 4.200 ppm Count: 31 Average Difference: -1.466 +/- 4.001 ppm DATA CS_STAT_INFO HN RMS: 0.828 ppm Count: 33 Average Difference: -0.147 +/- 0.828 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.373 3.004 RESID 2 (C): CB 38.890 38.890 27.419 11.471 RESID 2 (C): H 9.029 9.029 8.405 0.624 RESID 3 (E): N 124.885 124.885 121.864 3.021 RESID 3 (E): HA 4.706 4.706 4.377 0.329 RESID 3 (E): CA 55.882 55.882 54.885 0.997 RESID 3 (E): CB 32.564 32.564 32.617 -0.053 RESID 3 (E): H 8.376 8.376 8.441 -0.065 RESID 4 (D): N 121.930 121.930 120.650 1.280 RESID 4 (D): HA 5.148 5.148 4.782 0.366 RESID 4 (D): CA 55.056 55.056 53.873 1.183 RESID 4 (D): CB 43.228 43.228 40.241 2.987 RESID 4 (D): H 8.876 8.876 8.645 0.231 RESID 5 (L): N 119.092 119.092 122.765 -3.673 RESID 5 (L): HA 4.700 4.700 4.213 0.487 RESID 5 (L): CA 54.430 54.430 56.379 -1.949 RESID 5 (L): CB 43.361 43.361 42.221 1.140 RESID 5 (L): H 9.373 9.373 8.898 0.475 RESID 6 (N): N 117.782 117.782 117.344 0.438 RESID 6 (N): HA 4.918 4.918 4.801 0.117 RESID 6 (N): CA 53.017 53.017 52.492 0.525 RESID 6 (N): CB 42.915 42.915 40.941 1.974 RESID 6 (N): H 7.398 7.398 7.570 -0.172 RESID 7 (A): N 130.815 130.815 127.406 3.409 RESID 7 (A): HA 4.152 4.152 4.063 0.089 RESID 7 (A): CA 54.108 54.108 53.582 0.526 RESID 7 (A): CB 18.370 18.370 18.619 -0.248 RESID 7 (A): H 9.016 9.016 8.635 0.381 RESID 8 (H): N 114.507 114.507 114.237 0.270 RESID 8 (H): HA 4.335 4.335 4.414 -0.079 RESID 8 (H): CA 62.017 62.017 55.176 6.841 RESID 8 (H): CB 25.596 25.596 28.567 -2.971 RESID 8 (H): H 9.346 9.346 7.719 1.627 RESID 9 (C): N 116.419 116.419 118.980 -2.561 RESID 9 (C): HA 4.434 4.434 3.945 0.489 RESID 9 (C): CA 59.789 59.789 63.223 -3.434 RESID 9 (C): CB 36.932 36.932 26.482 10.450 RESID 9 (C): H 7.505 7.505 7.566 -0.061 RESID 10 (E): N 119.951 119.951 118.736 1.215 RESID 10 (E): HA 4.082 4.082 3.985 0.097 RESID 10 (E): CA 60.177 60.177 59.575 0.601 RESID 10 (E): CB 28.147 28.147 29.074 -0.927 RESID 10 (E): H 8.848 8.848 8.463 0.385 RESID 11 (M): N 121.293 121.293 117.693 3.600 RESID 11 (M): HA 4.107 4.107 4.251 -0.144 RESID 11 (M): CA 58.574 58.574 58.960 -0.386 RESID 11 (M): CB 31.841 31.841 32.190 -0.349 RESID 11 (M): H 7.920 7.920 7.948 -0.028 RESID 12 (W): N 118.764 118.764 118.147 0.617 RESID 12 (W): HA 4.245 4.245 3.867 0.378 RESID 12 (W): CA 58.110 58.110 56.407 1.703 RESID 12 (W): CB 28.680 28.680 28.162 0.518 RESID 12 (W): H 8.383 8.383 8.012 0.371 RESID 13 (Q): N 123.583 123.583 119.982 3.601 RESID 13 (Q): HA 4.235 4.235 4.128 0.107 RESID 13 (Q): CA 59.211 59.211 58.612 0.599 RESID 13 (Q): CB 26.889 26.889 27.700 -0.811 RESID 13 (Q): H 9.051 9.051 8.911 0.140 RESID 14 (Q): N 114.111 114.111 119.183 -5.072 RESID 14 (Q): HA 3.975 3.975 4.194 -0.219 RESID 14 (Q): CA 58.935 58.935 58.304 0.631 RESID 14 (Q): CB 27.999 27.999 28.497 -0.498 RESID 14 (Q): H 8.359 8.359 8.395 -0.036 RESID 15 (L): N 117.658 117.658 116.655 1.003 RESID 15 (L): HA 4.471 4.471 4.522 -0.051 RESID 15 (L): CA 54.794 54.794 54.880 -0.086 RESID 15 (L): CB 43.107 43.107 42.469 0.638 RESID 15 (L): H 7.553 7.553 7.381 0.172 RESID 16 (G): N 106.380 106.380 104.255 2.125 RESID 16 (G): CA 46.260 46.260 45.293 0.967 RESID 16 (G): H 7.859 7.859 7.765 0.094 RESID 17 (H): N 116.016 116.016 119.752 -3.736 RESID 17 (H): HA 4.233 4.233 4.338 -0.105 RESID 17 (H): CA 58.912 58.912 60.125 -1.213 RESID 17 (H): CB 29.782 29.782 30.031 -0.249 RESID 17 (H): H 8.606 8.606 9.066 -0.460 RESID 18 (C): N 119.185 119.185 115.767 3.418 RESID 18 (C): HA 4.020 4.020 4.451 -0.431 RESID 18 (C): CA 59.405 59.405 61.332 -1.927 RESID 18 (C): CB 37.937 37.937 26.657 11.280 RESID 18 (C): H 9.681 9.681 8.593 1.088 RESID 19 (Q): N 114.091 114.091 118.118 -4.027 RESID 19 (Q): HA 4.284 4.284 4.044 0.240 RESID 19 (Q): CA 57.548 57.548 58.178 -0.630 RESID 19 (Q): CB 28.742 28.742 28.628 0.114 RESID 19 (Q): H 7.173 7.173 7.921 -0.748 RESID 20 (Y): N 116.340 116.340 114.881 1.459 RESID 20 (Y): HA 4.633 4.633 4.641 -0.008 RESID 20 (Y): CA 58.801 58.801 58.934 -0.133 RESID 20 (Y): CB 38.974 38.974 39.874 -0.900 RESID 20 (Y): H 7.442 7.442 8.239 -0.797 RESID 21 (S): N 123.873 123.873 113.757 10.116 RESID 21 (S): HA 4.933 4.933 5.111 -0.177 RESID 21 (S): CA 54.779 54.779 54.679 0.100 RESID 21 (S): CB 63.040 63.040 63.648 -0.608 RESID 21 (S): H 8.372 8.372 8.483 -0.111 RESID 22 (P): HA 4.243 4.243 4.607 -0.364 RESID 22 (P): CA 65.637 65.637 64.141 1.496 RESID 22 (P): CB 31.840 31.840 32.406 -0.566 RESID 23 (K): N 121.196 121.196 118.723 2.473 RESID 23 (K): HA 4.126 4.126 3.985 0.141 RESID 23 (K): CA 59.531 59.531 59.036 0.494 RESID 23 (K): CB 31.668 31.668 31.624 0.044 RESID 23 (K): H 8.225 8.225 8.685 -0.460 RESID 24 (Y): N 120.716 120.716 113.692 7.024 RESID 24 (Y): HA 4.324 4.324 4.859 -0.535 RESID 24 (Y): CA 55.347 55.347 58.840 -3.493 RESID 24 (Y): CB 39.369 39.369 39.079 0.290 RESID 24 (Y): H 8.318 8.318 7.538 0.780 RESID 25 (M): N 117.494 117.494 119.877 -2.383 RESID 25 (M): HA 4.344 4.344 4.579 -0.235 RESID 25 (M): CA 56.843 56.843 56.676 0.167 RESID 25 (M): CB 31.620 31.620 32.160 -0.540 RESID 25 (M): H 8.636 8.636 8.018 0.618 RESID 26 (G): N 104.942 104.942 105.887 -0.945 RESID 26 (G): CA 45.915 45.915 47.468 -1.553 RESID 26 (G): H 8.290 8.290 8.072 0.218 RESID 27 (H): N 115.046 115.046 117.608 -2.562 RESID 27 (H): HA 4.566 4.566 4.553 0.013 RESID 27 (H): CA 56.626 56.626 56.972 -0.346 RESID 27 (H): CB 29.875 29.875 30.068 -0.193 RESID 27 (H): H 7.206 7.206 8.354 -1.148 RESID 28 (Y): N 114.431 114.431 116.133 -1.702 RESID 28 (Y): HA 4.311 4.311 4.639 -0.328 RESID 28 (Y): CA 61.449 61.449 60.213 1.236 RESID 28 (Y): CB 40.662 40.662 42.409 -1.747 RESID 28 (Y): H 8.199 8.199 7.725 0.474 RESID 29 (C): N 119.776 119.776 119.067 0.709 RESID 29 (C): HA 6.006 6.006 4.865 1.141 RESID 29 (C): CA 51.384 51.384 58.004 -6.620 RESID 29 (C): CB 37.055 37.055 27.391 9.664 RESID 29 (C): H 8.466 8.466 9.130 -0.664 RESID 30 (K): N 119.011 119.011 125.504 -6.493 RESID 30 (K): HA 3.594 3.594 4.263 -0.669 RESID 30 (K): CA 61.244 61.244 58.298 2.946 RESID 30 (K): CB 34.240 34.240 32.766 1.474 RESID 30 (K): H 8.872 8.872 7.989 0.883 RESID 31 (K): N 117.963 117.963 120.040 -2.077 RESID 31 (K): HA 4.028 4.028 3.876 0.152 RESID 31 (K): CA 58.969 58.969 59.331 -0.362 RESID 31 (K): CB 32.325 32.325 31.685 0.640 RESID 31 (K): H 7.183 7.183 8.413 -1.230 RESID 32 (A): N 129.495 129.495 118.560 10.935 RESID 32 (A): HA 4.114 4.114 4.236 -0.122 RESID 32 (A): CA 55.145 55.145 53.246 1.899 RESID 32 (A): CB 18.092 18.092 18.648 -0.556 RESID 32 (A): H 11.370 11.370 8.274 3.096 RESID 33 (C): N 109.017 109.017 115.926 -6.909 RESID 33 (C): HA 4.895 4.895 4.659 0.236 RESID 33 (C): CA 54.274 54.274 58.117 -3.843 RESID 33 (C): CB 37.793 37.793 30.593 7.199 RESID 33 (C): H 7.904 7.904 7.444 0.460 RESID 34 (G): N 110.854 110.854 109.748 1.106 RESID 34 (G): CA 47.128 47.128 46.557 0.571 RESID 34 (G): H 8.130 8.130 8.714 -0.584 RESID 35 (L): N 118.448 118.448 119.446 -0.998 RESID 35 (L): HA 4.498 4.498 4.261 0.237 RESID 35 (L): CA 54.259 54.259 56.010 -1.751 RESID 35 (L): CB 41.868 41.868 42.115 -0.247 RESID 35 (L): H 8.601 8.601 7.557 1.044 N HA C CA CB H RESID 3 (E): 3.021 0.329 ----- 0.997 -0.053 -0.065 RESID 4 (D): 1.280 0.366 ----- 1.183 2.987 0.231 RESID 5 (L): -3.673 0.487 ----- -1.949 1.140 0.475 RESID 6 (N): 0.438 0.117 ----- 0.525 1.974 -0.172 RESID 7 (A): 3.409 0.089 ----- 0.526 -0.248 0.381 RESID 8 (H): 0.270 -0.079 ----- 6.841 -2.971 1.627 RESID 9 (C): -2.561 0.489 ----- -3.434 10.450 -0.061 RESID 10 (E): 1.215 0.097 ----- 0.601 -0.927 0.385 RESID 11 (M): 3.600 -0.144 ----- -0.386 -0.349 -0.028 RESID 12 (W): 0.617 0.378 ----- 1.703 0.518 0.371 RESID 13 (Q): 3.601 0.107 ----- 0.599 -0.811 0.140 RESID 14 (Q): -5.072 -0.219 ----- 0.631 -0.498 -0.036 RESID 15 (L): 1.003 -0.051 ----- -0.086 0.638 0.172 RESID 16 (G): 2.125 ----- ----- 0.967 ----- 0.094 RESID 17 (H): -3.736 -0.105 ----- -1.213 -0.249 -0.460 RESID 18 (C): 3.418 -0.431 ----- -1.927 11.280 1.088 RESID 19 (Q): -4.027 0.240 ----- -0.630 0.114 -0.748 RESID 20 (Y): 1.459 -0.008 ----- -0.133 -0.900 -0.797 RESID 21 (S): 10.116 -0.177 ----- 0.100 -0.608 -0.111 RESID 22 (P): ----- -0.364 ----- 1.496 -0.566 ----- RESID 23 (K): 2.473 0.141 ----- 0.494 0.044 -0.460 RESID 24 (Y): 7.024 -0.535 ----- -3.493 0.290 0.780 RESID 25 (M): -2.383 -0.235 ----- 0.167 -0.540 0.618 RESID 26 (G): -0.945 ----- ----- -1.553 ----- 0.218 RESID 27 (H): -2.562 0.013 ----- -0.346 -0.193 -1.148 RESID 28 (Y): -1.702 -0.328 ----- 1.236 -1.747 0.474 RESID 29 (C): 0.709 1.141 ----- -6.620 9.664 -0.664 RESID 30 (K): -6.493 -0.669 ----- 2.946 1.474 0.883 RESID 31 (K): -2.077 0.152 ----- -0.362 0.640 -1.230 RESID 32 (A): 10.935 -0.122 ----- 1.899 -0.556 3.096 RESID 33 (C): -6.909 0.236 ----- -3.843 7.199 0.460 RESID 34 (G): 1.106 ----- ----- 0.571 ----- -0.584 RESID 35 (L): -0.998 0.237 ----- -1.751 -0.247 1.044 DATA CS_STAT_INFO N RMS: 4.064 ppm Count: 33 Average Difference: -0.536 +/- 4.091 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 34 Average Difference: -0.063 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.265 ppm Count: 33 Average Difference: 0.129 +/- 2.296 ppm DATA CS_STAT_INFO CB RMS: 4.200 ppm Count: 31 Average Difference: -1.562 +/- 3.963 ppm DATA CS_STAT_INFO HN RMS: 0.839 ppm Count: 33 Average Difference: -0.200 +/- 0.827 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 124.710 1.667 RESID 2 (C): CB 38.890 38.890 27.237 11.653 RESID 2 (C): H 9.029 9.029 8.545 0.484 RESID 3 (E): N 124.885 124.885 121.538 3.347 RESID 3 (E): HA 4.706 4.706 4.348 0.358 RESID 3 (E): CA 55.882 55.882 55.370 0.512 RESID 3 (E): CB 32.564 32.564 33.077 -0.513 RESID 3 (E): H 8.376 8.376 8.396 -0.020 RESID 4 (D): N 121.930 121.930 120.304 1.626 RESID 4 (D): HA 5.148 5.148 4.707 0.441 RESID 4 (D): CA 55.056 55.056 54.468 0.588 RESID 4 (D): CB 43.228 43.228 41.020 2.208 RESID 4 (D): H 8.876 8.876 8.681 0.195 RESID 5 (L): N 119.092 119.092 121.043 -1.951 RESID 5 (L): HA 4.700 4.700 4.391 0.309 RESID 5 (L): CA 54.430 54.430 55.070 -0.640 RESID 5 (L): CB 43.361 43.361 43.124 0.237 RESID 5 (L): H 9.373 9.373 8.392 0.981 RESID 6 (N): N 117.782 117.782 117.470 0.312 RESID 6 (N): HA 4.918 4.918 4.810 0.108 RESID 6 (N): CA 53.017 53.017 52.189 0.828 RESID 6 (N): CB 42.915 42.915 40.664 2.251 RESID 6 (N): H 7.398 7.398 7.573 -0.175 RESID 7 (A): N 130.815 130.815 127.377 3.438 RESID 7 (A): HA 4.152 4.152 4.000 0.152 RESID 7 (A): CA 54.108 54.108 54.254 -0.146 RESID 7 (A): CB 18.370 18.370 18.465 -0.095 RESID 7 (A): H 9.016 9.016 8.575 0.441 RESID 8 (H): N 114.507 114.507 114.355 0.152 RESID 8 (H): HA 4.335 4.335 4.265 0.070 RESID 8 (H): CA 62.017 62.017 54.986 7.032 RESID 8 (H): CB 25.596 25.596 28.506 -2.910 RESID 8 (H): H 9.346 9.346 7.789 1.557 RESID 9 (C): N 116.419 116.419 119.222 -2.803 RESID 9 (C): HA 4.434 4.434 3.842 0.592 RESID 9 (C): CA 59.789 59.789 63.295 -3.506 RESID 9 (C): CB 36.932 36.932 26.676 10.256 RESID 9 (C): H 7.505 7.505 7.681 -0.176 RESID 10 (E): N 119.951 119.951 118.295 1.656 RESID 10 (E): HA 4.082 4.082 3.923 0.159 RESID 10 (E): CA 60.177 60.177 59.559 0.618 RESID 10 (E): CB 28.147 28.147 29.263 -1.116 RESID 10 (E): H 8.848 8.848 8.371 0.477 RESID 11 (M): N 121.293 121.293 118.030 3.263 RESID 11 (M): HA 4.107 4.107 4.267 -0.160 RESID 11 (M): CA 58.574 58.574 57.721 0.853 RESID 11 (M): CB 31.841 31.841 31.290 0.551 RESID 11 (M): H 7.920 7.920 7.783 0.137 RESID 12 (W): N 118.764 118.764 119.412 -0.648 RESID 12 (W): HA 4.245 4.245 3.672 0.573 RESID 12 (W): CA 58.110 58.110 57.079 1.031 RESID 12 (W): CB 28.680 28.680 27.363 1.317 RESID 12 (W): H 8.383 8.383 8.379 0.004 RESID 13 (Q): N 123.583 123.583 119.588 3.995 RESID 13 (Q): HA 4.235 4.235 4.125 0.110 RESID 13 (Q): CA 59.211 59.211 58.627 0.584 RESID 13 (Q): CB 26.889 26.889 27.814 -0.925 RESID 13 (Q): H 9.051 9.051 8.510 0.541 RESID 14 (Q): N 114.111 114.111 120.358 -6.247 RESID 14 (Q): HA 3.975 3.975 4.165 -0.190 RESID 14 (Q): CA 58.935 58.935 58.311 0.624 RESID 14 (Q): CB 27.999 27.999 28.454 -0.455 RESID 14 (Q): H 8.359 8.359 8.277 0.082 RESID 15 (L): N 117.658 117.658 117.381 0.277 RESID 15 (L): HA 4.471 4.471 4.465 0.006 RESID 15 (L): CA 54.794 54.794 55.055 -0.261 RESID 15 (L): CB 43.107 43.107 42.269 0.838 RESID 15 (L): H 7.553 7.553 7.544 0.009 RESID 16 (G): N 106.380 106.380 104.771 1.609 RESID 16 (G): CA 46.260 46.260 45.447 0.813 RESID 16 (G): H 7.859 7.859 7.811 0.048 RESID 17 (H): N 116.016 116.016 119.628 -3.612 RESID 17 (H): HA 4.233 4.233 4.344 -0.111 RESID 17 (H): CA 58.912 58.912 60.043 -1.131 RESID 17 (H): CB 29.782 29.782 30.031 -0.249 RESID 17 (H): H 8.606 8.606 9.254 -0.648 RESID 18 (C): N 119.185 119.185 116.213 2.972 RESID 18 (C): HA 4.020 4.020 4.437 -0.417 RESID 18 (C): CA 59.405 59.405 61.270 -1.865 RESID 18 (C): CB 37.937 37.937 26.753 11.184 RESID 18 (C): H 9.681 9.681 8.500 1.181 RESID 19 (Q): N 114.091 114.091 117.916 -3.825 RESID 19 (Q): HA 4.284 4.284 4.015 0.269 RESID 19 (Q): CA 57.548 57.548 58.177 -0.629 RESID 19 (Q): CB 28.742 28.742 28.647 0.095 RESID 19 (Q): H 7.173 7.173 7.944 -0.771 RESID 20 (Y): N 116.340 116.340 114.905 1.435 RESID 20 (Y): HA 4.633 4.633 4.637 -0.004 RESID 20 (Y): CA 58.801 58.801 59.115 -0.314 RESID 20 (Y): CB 38.974 38.974 39.802 -0.828 RESID 20 (Y): H 7.442 7.442 8.237 -0.795 RESID 21 (S): N 123.873 123.873 113.465 10.408 RESID 21 (S): HA 4.933 4.933 5.123 -0.190 RESID 21 (S): CA 54.779 54.779 54.523 0.257 RESID 21 (S): CB 63.040 63.040 63.632 -0.592 RESID 21 (S): H 8.372 8.372 8.438 -0.066 RESID 22 (P): HA 4.243 4.243 4.589 -0.346 RESID 22 (P): CA 65.637 65.637 64.194 1.443 RESID 22 (P): CB 31.840 31.840 32.394 -0.554 RESID 23 (K): N 121.196 121.196 118.702 2.494 RESID 23 (K): HA 4.126 4.126 3.977 0.149 RESID 23 (K): CA 59.531 59.531 58.972 0.558 RESID 23 (K): CB 31.668 31.668 31.637 0.031 RESID 23 (K): H 8.225 8.225 8.619 -0.394 RESID 24 (Y): N 120.716 120.716 114.548 6.168 RESID 24 (Y): HA 4.324 4.324 4.761 -0.437 RESID 24 (Y): CA 55.347 55.347 59.339 -3.992 RESID 24 (Y): CB 39.369 39.369 39.027 0.342 RESID 24 (Y): H 8.318 8.318 7.636 0.682 RESID 25 (M): N 117.494 117.494 119.996 -2.502 RESID 25 (M): HA 4.344 4.344 4.609 -0.265 RESID 25 (M): CA 56.843 56.843 56.380 0.463 RESID 25 (M): CB 31.620 31.620 32.127 -0.507 RESID 25 (M): H 8.636 8.636 8.021 0.615 RESID 26 (G): N 104.942 104.942 106.152 -1.210 RESID 26 (G): CA 45.915 45.915 47.309 -1.393 RESID 26 (G): H 8.290 8.290 8.184 0.106 RESID 27 (H): N 115.046 115.046 117.402 -2.356 RESID 27 (H): HA 4.566 4.566 4.537 0.029 RESID 27 (H): CA 56.626 56.626 57.384 -0.758 RESID 27 (H): CB 29.875 29.875 30.396 -0.521 RESID 27 (H): H 7.206 7.206 8.501 -1.295 RESID 28 (Y): N 114.431 114.431 115.979 -1.548 RESID 28 (Y): HA 4.311 4.311 4.635 -0.324 RESID 28 (Y): CA 61.449 61.449 60.144 1.305 RESID 28 (Y): CB 40.662 40.662 42.264 -1.602 RESID 28 (Y): H 8.199 8.199 7.709 0.490 RESID 29 (C): N 119.776 119.776 119.456 0.320 RESID 29 (C): HA 6.006 6.006 4.873 1.133 RESID 29 (C): CA 51.384 51.384 58.092 -6.708 RESID 29 (C): CB 37.055 37.055 27.850 9.205 RESID 29 (C): H 8.466 8.466 9.142 -0.676 RESID 30 (K): N 119.011 119.011 125.286 -6.275 RESID 30 (K): HA 3.594 3.594 4.255 -0.661 RESID 30 (K): CA 61.244 61.244 58.466 2.778 RESID 30 (K): CB 34.240 34.240 32.693 1.547 RESID 30 (K): H 8.872 8.872 8.696 0.176 RESID 31 (K): N 117.963 117.963 120.226 -2.263 RESID 31 (K): HA 4.028 4.028 3.876 0.152 RESID 31 (K): CA 58.969 58.969 59.326 -0.357 RESID 31 (K): CB 32.325 32.325 31.694 0.631 RESID 31 (K): H 7.183 7.183 8.427 -1.244 RESID 32 (A): N 129.495 129.495 119.939 9.556 RESID 32 (A): HA 4.114 4.114 4.272 -0.159 RESID 32 (A): CA 55.145 55.145 53.546 1.599 RESID 32 (A): CB 18.092 18.092 18.596 -0.505 RESID 32 (A): H 11.370 11.370 8.313 3.057 RESID 33 (C): N 109.017 109.017 115.504 -6.487 RESID 33 (C): HA 4.895 4.895 4.653 0.242 RESID 33 (C): CA 54.274 54.274 58.014 -3.740 RESID 33 (C): CB 37.793 37.793 30.139 7.654 RESID 33 (C): H 7.904 7.904 7.176 0.728 RESID 34 (G): N 110.854 110.854 110.373 0.481 RESID 34 (G): CA 47.128 47.128 46.155 0.973 RESID 34 (G): H 8.130 8.130 8.787 -0.657 RESID 35 (L): N 118.448 118.448 118.948 -0.500 RESID 35 (L): HA 4.498 4.498 4.555 -0.057 RESID 35 (L): CA 54.259 54.259 55.542 -1.283 RESID 35 (L): CB 41.868 41.868 42.959 -1.091 RESID 35 (L): H 8.601 8.601 7.771 0.830 N HA C CA CB H RESID 3 (E): 3.347 0.358 ----- 0.512 -0.513 -0.020 RESID 4 (D): 1.626 0.441 ----- 0.588 2.208 0.195 RESID 5 (L): -1.951 0.309 ----- -0.640 0.237 0.981 RESID 6 (N): 0.312 0.108 ----- 0.828 2.251 -0.175 RESID 7 (A): 3.438 0.152 ----- -0.146 -0.095 0.441 RESID 8 (H): 0.152 0.070 ----- 7.032 -2.910 1.557 RESID 9 (C): -2.803 0.592 ----- -3.506 10.256 -0.176 RESID 10 (E): 1.656 0.159 ----- 0.618 -1.116 0.477 RESID 11 (M): 3.263 -0.160 ----- 0.853 0.551 0.137 RESID 12 (W): -0.648 0.573 ----- 1.031 1.317 0.004 RESID 13 (Q): 3.995 0.110 ----- 0.584 -0.925 0.541 RESID 14 (Q): -6.247 -0.190 ----- 0.624 -0.455 0.082 RESID 15 (L): 0.277 0.006 ----- -0.261 0.838 0.009 RESID 16 (G): 1.609 ----- ----- 0.813 ----- 0.048 RESID 17 (H): -3.612 -0.111 ----- -1.131 -0.249 -0.648 RESID 18 (C): 2.972 -0.417 ----- -1.865 11.184 1.181 RESID 19 (Q): -3.825 0.269 ----- -0.629 0.095 -0.771 RESID 20 (Y): 1.435 -0.004 ----- -0.314 -0.828 -0.795 RESID 21 (S): 10.408 -0.190 ----- 0.257 -0.592 -0.066 RESID 22 (P): ----- -0.346 ----- 1.443 -0.554 ----- RESID 23 (K): 2.494 0.149 ----- 0.558 0.031 -0.394 RESID 24 (Y): 6.168 -0.437 ----- -3.992 0.342 0.682 RESID 25 (M): -2.502 -0.265 ----- 0.463 -0.507 0.615 RESID 26 (G): -1.210 ----- ----- -1.393 ----- 0.106 RESID 27 (H): -2.356 0.029 ----- -0.758 -0.521 -1.295 RESID 28 (Y): -1.548 -0.324 ----- 1.305 -1.602 0.490 RESID 29 (C): 0.320 1.133 ----- -6.708 9.205 -0.676 RESID 30 (K): -6.275 -0.661 ----- 2.778 1.547 0.176 RESID 31 (K): -2.263 0.152 ----- -0.357 0.631 -1.244 RESID 32 (A): 9.556 -0.159 ----- 1.599 -0.505 3.057 RESID 33 (C): -6.487 0.242 ----- -3.740 7.654 0.728 RESID 34 (G): 0.481 ----- ----- 0.973 ----- -0.657 RESID 35 (L): -0.500 -0.057 ----- -1.283 -1.091 0.830 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 33 Average Difference: -0.392 +/- 3.921 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 34 Average Difference: -0.074 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.251 ppm Count: 33 Average Difference: 0.117 +/- 2.282 ppm DATA CS_STAT_INFO CB RMS: 4.181 ppm Count: 31 Average Difference: -1.534 +/- 3.954 ppm DATA CS_STAT_INFO HN RMS: 0.843 ppm Count: 33 Average Difference: -0.179 +/- 0.837 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.119 3.258 RESID 2 (C): CB 38.890 38.890 27.722 11.168 RESID 2 (C): H 9.029 9.029 8.515 0.514 RESID 3 (E): N 124.885 124.885 121.563 3.322 RESID 3 (E): HA 4.706 4.706 4.375 0.331 RESID 3 (E): CA 55.882 55.882 54.954 0.928 RESID 3 (E): CB 32.564 32.564 32.578 -0.014 RESID 3 (E): H 8.376 8.376 8.421 -0.045 RESID 4 (D): N 121.930 121.930 120.664 1.266 RESID 4 (D): HA 5.148 5.148 4.815 0.333 RESID 4 (D): CA 55.056 55.056 53.787 1.269 RESID 4 (D): CB 43.228 43.228 40.276 2.952 RESID 4 (D): H 8.876 8.876 8.654 0.222 RESID 5 (L): N 119.092 119.092 122.633 -3.541 RESID 5 (L): HA 4.700 4.700 4.261 0.439 RESID 5 (L): CA 54.430 54.430 56.139 -1.708 RESID 5 (L): CB 43.361 43.361 42.308 1.053 RESID 5 (L): H 9.373 9.373 8.708 0.665 RESID 6 (N): N 117.782 117.782 117.414 0.368 RESID 6 (N): HA 4.918 4.918 4.785 0.133 RESID 6 (N): CA 53.017 53.017 52.485 0.532 RESID 6 (N): CB 42.915 42.915 40.888 2.027 RESID 6 (N): H 7.398 7.398 7.566 -0.168 RESID 7 (A): N 130.815 130.815 127.599 3.216 RESID 7 (A): HA 4.152 4.152 4.085 0.067 RESID 7 (A): CA 54.108 54.108 53.812 0.296 RESID 7 (A): CB 18.370 18.370 18.686 -0.316 RESID 7 (A): H 9.016 9.016 8.700 0.316 RESID 8 (H): N 114.507 114.507 114.786 -0.279 RESID 8 (H): HA 4.335 4.335 4.282 0.053 RESID 8 (H): CA 62.017 62.017 54.800 7.217 RESID 8 (H): CB 25.596 25.596 28.534 -2.938 RESID 8 (H): H 9.346 9.346 7.872 1.474 RESID 9 (C): N 116.419 116.419 119.092 -2.673 RESID 9 (C): HA 4.434 4.434 3.912 0.522 RESID 9 (C): CA 59.789 59.789 63.312 -3.522 RESID 9 (C): CB 36.932 36.932 26.371 10.561 RESID 9 (C): H 7.505 7.505 7.783 -0.278 RESID 10 (E): N 119.951 119.951 119.169 0.782 RESID 10 (E): HA 4.082 4.082 3.939 0.143 RESID 10 (E): CA 60.177 60.177 59.573 0.604 RESID 10 (E): CB 28.147 28.147 29.282 -1.135 RESID 10 (E): H 8.848 8.848 8.220 0.628 RESID 11 (M): N 121.293 121.293 117.525 3.768 RESID 11 (M): HA 4.107 4.107 4.221 -0.114 RESID 11 (M): CA 58.574 58.574 58.774 -0.200 RESID 11 (M): CB 31.841 31.841 32.181 -0.340 RESID 11 (M): H 7.920 7.920 7.972 -0.052 RESID 12 (W): N 118.764 118.764 118.179 0.585 RESID 12 (W): HA 4.245 4.245 3.841 0.404 RESID 12 (W): CA 58.110 58.110 56.402 1.708 RESID 12 (W): CB 28.680 28.680 28.088 0.592 RESID 12 (W): H 8.383 8.383 8.000 0.383 RESID 13 (Q): N 123.583 123.583 120.310 3.273 RESID 13 (Q): HA 4.235 4.235 4.061 0.174 RESID 13 (Q): CA 59.211 59.211 58.672 0.539 RESID 13 (Q): CB 26.889 26.889 27.673 -0.784 RESID 13 (Q): H 9.051 9.051 8.652 0.399 RESID 14 (Q): N 114.111 114.111 118.640 -4.529 RESID 14 (Q): HA 3.975 3.975 4.148 -0.173 RESID 14 (Q): CA 58.935 58.935 58.141 0.794 RESID 14 (Q): CB 27.999 27.999 28.376 -0.377 RESID 14 (Q): H 8.359 8.359 8.172 0.187 RESID 15 (L): N 117.658 117.658 118.460 -0.802 RESID 15 (L): HA 4.471 4.471 4.607 -0.136 RESID 15 (L): CA 54.794 54.794 54.870 -0.076 RESID 15 (L): CB 43.107 43.107 42.423 0.684 RESID 15 (L): H 7.553 7.553 7.453 0.100 RESID 16 (G): N 106.380 106.380 106.152 0.228 RESID 16 (G): CA 46.260 46.260 45.374 0.886 RESID 16 (G): H 7.859 7.859 7.921 -0.062 RESID 17 (H): N 116.016 116.016 119.578 -3.562 RESID 17 (H): HA 4.233 4.233 4.344 -0.111 RESID 17 (H): CA 58.912 58.912 59.953 -1.041 RESID 17 (H): CB 29.782 29.782 30.002 -0.220 RESID 17 (H): H 8.606 8.606 9.045 -0.439 RESID 18 (C): N 119.185 119.185 115.642 3.543 RESID 18 (C): HA 4.020 4.020 4.445 -0.425 RESID 18 (C): CA 59.405 59.405 61.546 -2.141 RESID 18 (C): CB 37.937 37.937 26.659 11.278 RESID 18 (C): H 9.681 9.681 8.581 1.100 RESID 19 (Q): N 114.091 114.091 118.703 -4.612 RESID 19 (Q): HA 4.284 4.284 4.013 0.271 RESID 19 (Q): CA 57.548 57.548 58.444 -0.896 RESID 19 (Q): CB 28.742 28.742 28.588 0.154 RESID 19 (Q): H 7.173 7.173 7.769 -0.596 RESID 20 (Y): N 116.340 116.340 115.066 1.274 RESID 20 (Y): HA 4.633 4.633 4.652 -0.019 RESID 20 (Y): CA 58.801 58.801 59.055 -0.254 RESID 20 (Y): CB 38.974 38.974 39.764 -0.790 RESID 20 (Y): H 7.442 7.442 8.272 -0.830 RESID 21 (S): N 123.873 123.873 114.222 9.651 RESID 21 (S): HA 4.933 4.933 5.108 -0.175 RESID 21 (S): CA 54.779 54.779 54.959 -0.180 RESID 21 (S): CB 63.040 63.040 63.684 -0.644 RESID 21 (S): H 8.372 8.372 8.505 -0.133 RESID 22 (P): HA 4.243 4.243 4.607 -0.364 RESID 22 (P): CA 65.637 65.637 64.045 1.592 RESID 22 (P): CB 31.840 31.840 32.430 -0.590 RESID 23 (K): N 121.196 121.196 118.824 2.372 RESID 23 (K): HA 4.126 4.126 3.957 0.169 RESID 23 (K): CA 59.531 59.531 58.951 0.580 RESID 23 (K): CB 31.668 31.668 31.601 0.067 RESID 23 (K): H 8.225 8.225 8.606 -0.381 RESID 24 (Y): N 120.716 120.716 114.317 6.399 RESID 24 (Y): HA 4.324 4.324 4.755 -0.431 RESID 24 (Y): CA 55.347 55.347 59.121 -3.774 RESID 24 (Y): CB 39.369 39.369 39.074 0.295 RESID 24 (Y): H 8.318 8.318 7.577 0.741 RESID 25 (M): N 117.494 117.494 120.035 -2.541 RESID 25 (M): HA 4.344 4.344 4.556 -0.212 RESID 25 (M): CA 56.843 56.843 56.601 0.242 RESID 25 (M): CB 31.620 31.620 32.133 -0.512 RESID 25 (M): H 8.636 8.636 7.987 0.649 RESID 26 (G): N 104.942 104.942 106.130 -1.188 RESID 26 (G): CA 45.915 45.915 47.251 -1.336 RESID 26 (G): H 8.290 8.290 8.146 0.144 RESID 27 (H): N 115.046 115.046 117.345 -2.299 RESID 27 (H): HA 4.566 4.566 4.486 0.080 RESID 27 (H): CA 56.626 56.626 57.922 -1.296 RESID 27 (H): CB 29.875 29.875 30.139 -0.264 RESID 27 (H): H 7.206 7.206 8.559 -1.353 RESID 28 (Y): N 114.431 114.431 116.261 -1.830 RESID 28 (Y): HA 4.311 4.311 4.666 -0.355 RESID 28 (Y): CA 61.449 61.449 60.198 1.251 RESID 28 (Y): CB 40.662 40.662 42.288 -1.626 RESID 28 (Y): H 8.199 8.199 7.734 0.465 RESID 29 (C): N 119.776 119.776 119.416 0.360 RESID 29 (C): HA 6.006 6.006 4.842 1.164 RESID 29 (C): CA 51.384 51.384 58.196 -6.812 RESID 29 (C): CB 37.055 37.055 26.948 10.107 RESID 29 (C): H 8.466 8.466 9.060 -0.594 RESID 30 (K): N 119.011 119.011 125.275 -6.264 RESID 30 (K): HA 3.594 3.594 4.248 -0.654 RESID 30 (K): CA 61.244 61.244 58.487 2.756 RESID 30 (K): CB 34.240 34.240 32.621 1.619 RESID 30 (K): H 8.872 8.872 8.079 0.793 RESID 31 (K): N 117.963 117.963 119.737 -1.774 RESID 31 (K): HA 4.028 4.028 3.896 0.132 RESID 31 (K): CA 58.969 58.969 59.244 -0.275 RESID 31 (K): CB 32.325 32.325 31.856 0.469 RESID 31 (K): H 7.183 7.183 8.455 -1.272 RESID 32 (A): N 129.495 129.495 118.494 11.001 RESID 32 (A): HA 4.114 4.114 4.308 -0.194 RESID 32 (A): CA 55.145 55.145 53.032 2.113 RESID 32 (A): CB 18.092 18.092 18.515 -0.423 RESID 32 (A): H 11.370 11.370 8.185 3.185 RESID 33 (C): N 109.017 109.017 116.006 -6.989 RESID 33 (C): HA 4.895 4.895 4.655 0.240 RESID 33 (C): CA 54.274 54.274 58.200 -3.925 RESID 33 (C): CB 37.793 37.793 30.335 7.458 RESID 33 (C): H 7.904 7.904 7.423 0.481 RESID 34 (G): N 110.854 110.854 109.313 1.541 RESID 34 (G): CA 47.128 47.128 46.216 0.912 RESID 34 (G): H 8.130 8.130 8.659 -0.529 RESID 35 (L): N 118.448 118.448 119.998 -1.550 RESID 35 (L): HA 4.498 4.498 4.235 0.263 RESID 35 (L): CA 54.259 54.259 56.216 -1.957 RESID 35 (L): CB 41.868 41.868 42.106 -0.238 RESID 35 (L): H 8.601 8.601 7.638 0.963 N HA C CA CB H RESID 3 (E): 3.322 0.331 ----- 0.928 -0.014 -0.045 RESID 4 (D): 1.266 0.333 ----- 1.269 2.952 0.222 RESID 5 (L): -3.541 0.439 ----- -1.708 1.053 0.665 RESID 6 (N): 0.368 0.133 ----- 0.532 2.027 -0.168 RESID 7 (A): 3.216 0.067 ----- 0.296 -0.316 0.316 RESID 8 (H): -0.279 0.053 ----- 7.217 -2.938 1.474 RESID 9 (C): -2.673 0.522 ----- -3.522 10.561 -0.278 RESID 10 (E): 0.782 0.143 ----- 0.604 -1.135 0.628 RESID 11 (M): 3.768 -0.114 ----- -0.200 -0.340 -0.052 RESID 12 (W): 0.585 0.404 ----- 1.708 0.592 0.383 RESID 13 (Q): 3.273 0.174 ----- 0.539 -0.784 0.399 RESID 14 (Q): -4.529 -0.173 ----- 0.794 -0.377 0.187 RESID 15 (L): -0.802 -0.136 ----- -0.076 0.684 0.100 RESID 16 (G): 0.228 ----- ----- 0.886 ----- -0.062 RESID 17 (H): -3.562 -0.111 ----- -1.041 -0.220 -0.439 RESID 18 (C): 3.543 -0.425 ----- -2.141 11.278 1.100 RESID 19 (Q): -4.612 0.271 ----- -0.896 0.154 -0.596 RESID 20 (Y): 1.274 -0.019 ----- -0.254 -0.790 -0.830 RESID 21 (S): 9.651 -0.175 ----- -0.180 -0.644 -0.133 RESID 22 (P): ----- -0.364 ----- 1.592 -0.590 ----- RESID 23 (K): 2.372 0.169 ----- 0.580 0.067 -0.381 RESID 24 (Y): 6.399 -0.431 ----- -3.774 0.295 0.741 RESID 25 (M): -2.541 -0.212 ----- 0.242 -0.512 0.649 RESID 26 (G): -1.188 ----- ----- -1.336 ----- 0.144 RESID 27 (H): -2.299 0.080 ----- -1.296 -0.264 -1.353 RESID 28 (Y): -1.830 -0.355 ----- 1.251 -1.626 0.465 RESID 29 (C): 0.360 1.164 ----- -6.812 10.107 -0.594 RESID 30 (K): -6.264 -0.654 ----- 2.756 1.619 0.793 RESID 31 (K): -1.774 0.132 ----- -0.275 0.469 -1.272 RESID 32 (A): 11.001 -0.194 ----- 2.113 -0.423 3.185 RESID 33 (C): -6.989 0.240 ----- -3.925 7.458 0.481 RESID 34 (G): 1.541 ----- ----- 0.912 ----- -0.529 RESID 35 (L): -1.550 0.263 ----- -1.957 -0.238 0.963 DATA CS_STAT_INFO N RMS: 3.977 ppm Count: 33 Average Difference: -0.357 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 34 Average Difference: -0.074 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.353 ppm Count: 33 Average Difference: 0.157 +/- 2.384 ppm DATA CS_STAT_INFO CB RMS: 4.229 ppm Count: 31 Average Difference: -1.589 +/- 3.984 ppm DATA CS_STAT_INFO HN RMS: 0.848 ppm Count: 33 Average Difference: -0.202 +/- 0.836 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.153 4.224 RESID 2 (C): CB 38.890 38.890 26.676 12.214 RESID 2 (C): H 9.029 9.029 8.592 0.437 RESID 3 (E): N 124.885 124.885 122.033 2.852 RESID 3 (E): HA 4.706 4.706 4.340 0.366 RESID 3 (E): CA 55.882 55.882 55.040 0.842 RESID 3 (E): CB 32.564 32.564 32.609 -0.045 RESID 3 (E): H 8.376 8.376 8.389 -0.013 RESID 4 (D): N 121.930 121.930 120.223 1.707 RESID 4 (D): HA 5.148 5.148 4.717 0.431 RESID 4 (D): CA 55.056 55.056 54.245 0.811 RESID 4 (D): CB 43.228 43.228 40.049 3.179 RESID 4 (D): H 8.876 8.876 8.640 0.236 RESID 5 (L): N 119.092 119.092 123.109 -4.017 RESID 5 (L): HA 4.700 4.700 4.151 0.549 RESID 5 (L): CA 54.430 54.430 56.817 -2.387 RESID 5 (L): CB 43.361 43.361 42.196 1.165 RESID 5 (L): H 9.373 9.373 8.766 0.607 RESID 6 (N): N 117.782 117.782 116.727 1.055 RESID 6 (N): HA 4.918 4.918 4.768 0.150 RESID 6 (N): CA 53.017 53.017 52.065 0.952 RESID 6 (N): CB 42.915 42.915 40.427 2.488 RESID 6 (N): H 7.398 7.398 7.584 -0.186 RESID 7 (A): N 130.815 130.815 127.705 3.110 RESID 7 (A): HA 4.152 4.152 4.083 0.069 RESID 7 (A): CA 54.108 54.108 54.038 0.070 RESID 7 (A): CB 18.370 18.370 18.372 -0.002 RESID 7 (A): H 9.016 9.016 8.588 0.428 RESID 8 (H): N 114.507 114.507 114.948 -0.441 RESID 8 (H): HA 4.335 4.335 4.247 0.088 RESID 8 (H): CA 62.017 62.017 55.596 6.421 RESID 8 (H): CB 25.596 25.596 28.727 -3.131 RESID 8 (H): H 9.346 9.346 7.831 1.515 RESID 9 (C): N 116.419 116.419 119.166 -2.747 RESID 9 (C): HA 4.434 4.434 3.888 0.546 RESID 9 (C): CA 59.789 59.789 63.312 -3.523 RESID 9 (C): CB 36.932 36.932 26.341 10.591 RESID 9 (C): H 7.505 7.505 7.758 -0.253 RESID 10 (E): N 119.951 119.951 119.394 0.557 RESID 10 (E): HA 4.082 4.082 3.949 0.133 RESID 10 (E): CA 60.177 60.177 59.847 0.330 RESID 10 (E): CB 28.147 28.147 29.349 -1.202 RESID 10 (E): H 8.848 8.848 8.342 0.506 RESID 11 (M): N 121.293 121.293 117.480 3.813 RESID 11 (M): HA 4.107 4.107 4.273 -0.166 RESID 11 (M): CA 58.574 58.574 57.801 0.773 RESID 11 (M): CB 31.841 31.841 31.319 0.522 RESID 11 (M): H 7.920 7.920 7.208 0.712 RESID 12 (W): N 118.764 118.764 118.944 -0.180 RESID 12 (W): HA 4.245 4.245 3.877 0.368 RESID 12 (W): CA 58.110 58.110 56.670 1.440 RESID 12 (W): CB 28.680 28.680 27.871 0.809 RESID 12 (W): H 8.383 8.383 8.004 0.379 RESID 13 (Q): N 123.583 123.583 119.709 3.874 RESID 13 (Q): HA 4.235 4.235 4.153 0.082 RESID 13 (Q): CA 59.211 59.211 58.583 0.628 RESID 13 (Q): CB 26.889 26.889 27.801 -0.912 RESID 13 (Q): H 9.051 9.051 8.918 0.133 RESID 14 (Q): N 114.111 114.111 119.348 -5.237 RESID 14 (Q): HA 3.975 3.975 4.114 -0.139 RESID 14 (Q): CA 58.935 58.935 58.286 0.649 RESID 14 (Q): CB 27.999 27.999 28.254 -0.255 RESID 14 (Q): H 8.359 8.359 8.081 0.278 RESID 15 (L): N 117.658 117.658 117.904 -0.246 RESID 15 (L): HA 4.471 4.471 4.440 0.031 RESID 15 (L): CA 54.794 54.794 54.967 -0.173 RESID 15 (L): CB 43.107 43.107 42.174 0.933 RESID 15 (L): H 7.553 7.553 7.260 0.293 RESID 16 (G): N 106.380 106.380 104.850 1.530 RESID 16 (G): CA 46.260 46.260 45.411 0.848 RESID 16 (G): H 7.859 7.859 7.860 -0.001 RESID 17 (H): N 116.016 116.016 119.866 -3.850 RESID 17 (H): HA 4.233 4.233 4.303 -0.070 RESID 17 (H): CA 58.912 58.912 60.155 -1.243 RESID 17 (H): CB 29.782 29.782 29.988 -0.206 RESID 17 (H): H 8.606 8.606 9.198 -0.592 RESID 18 (C): N 119.185 119.185 116.007 3.178 RESID 18 (C): HA 4.020 4.020 4.495 -0.475 RESID 18 (C): CA 59.405 59.405 61.373 -1.968 RESID 18 (C): CB 37.937 37.937 26.782 11.155 RESID 18 (C): H 9.681 9.681 8.611 1.070 RESID 19 (Q): N 114.091 114.091 118.061 -3.970 RESID 19 (Q): HA 4.284 4.284 4.039 0.245 RESID 19 (Q): CA 57.548 57.548 58.112 -0.564 RESID 19 (Q): CB 28.742 28.742 28.516 0.226 RESID 19 (Q): H 7.173 7.173 7.650 -0.477 RESID 20 (Y): N 116.340 116.340 115.381 0.959 RESID 20 (Y): HA 4.633 4.633 4.636 -0.003 RESID 20 (Y): CA 58.801 58.801 59.257 -0.456 RESID 20 (Y): CB 38.974 38.974 39.801 -0.827 RESID 20 (Y): H 7.442 7.442 8.297 -0.855 RESID 21 (S): N 123.873 123.873 113.280 10.593 RESID 21 (S): HA 4.933 4.933 5.085 -0.152 RESID 21 (S): CA 54.779 54.779 54.462 0.317 RESID 21 (S): CB 63.040 63.040 63.800 -0.759 RESID 21 (S): H 8.372 8.372 8.374 -0.002 RESID 22 (P): HA 4.243 4.243 4.584 -0.341 RESID 22 (P): CA 65.637 65.637 64.004 1.633 RESID 22 (P): CB 31.840 31.840 32.398 -0.558 RESID 23 (K): N 121.196 121.196 118.695 2.501 RESID 23 (K): HA 4.126 4.126 3.977 0.149 RESID 23 (K): CA 59.531 59.531 59.029 0.502 RESID 23 (K): CB 31.668 31.668 31.546 0.122 RESID 23 (K): H 8.225 8.225 8.621 -0.396 RESID 24 (Y): N 120.716 120.716 113.616 7.100 RESID 24 (Y): HA 4.324 4.324 4.782 -0.458 RESID 24 (Y): CA 55.347 55.347 58.847 -3.500 RESID 24 (Y): CB 39.369 39.369 39.100 0.269 RESID 24 (Y): H 8.318 8.318 7.412 0.906 RESID 25 (M): N 117.494 117.494 119.286 -1.792 RESID 25 (M): HA 4.344 4.344 4.636 -0.292 RESID 25 (M): CA 56.843 56.843 55.865 0.978 RESID 25 (M): CB 31.620 31.620 32.353 -0.733 RESID 25 (M): H 8.636 8.636 7.686 0.950 RESID 26 (G): N 104.942 104.942 106.023 -1.081 RESID 26 (G): CA 45.915 45.915 47.419 -1.504 RESID 26 (G): H 8.290 8.290 8.237 0.053 RESID 27 (H): N 115.046 115.046 117.587 -2.541 RESID 27 (H): HA 4.566 4.566 4.536 0.030 RESID 27 (H): CA 56.626 56.626 57.008 -0.382 RESID 27 (H): CB 29.875 29.875 30.005 -0.130 RESID 27 (H): H 7.206 7.206 8.327 -1.121 RESID 28 (Y): N 114.431 114.431 115.912 -1.481 RESID 28 (Y): HA 4.311 4.311 4.639 -0.328 RESID 28 (Y): CA 61.449 61.449 60.122 1.327 RESID 28 (Y): CB 40.662 40.662 42.379 -1.717 RESID 28 (Y): H 8.199 8.199 7.770 0.429 RESID 29 (C): N 119.776 119.776 119.921 -0.145 RESID 29 (C): HA 6.006 6.006 4.906 1.100 RESID 29 (C): CA 51.384 51.384 58.352 -6.968 RESID 29 (C): CB 37.055 37.055 27.607 9.448 RESID 29 (C): H 8.466 8.466 9.164 -0.698 RESID 30 (K): N 119.011 119.011 125.470 -6.459 RESID 30 (K): HA 3.594 3.594 4.254 -0.660 RESID 30 (K): CA 61.244 61.244 58.447 2.797 RESID 30 (K): CB 34.240 34.240 32.635 1.605 RESID 30 (K): H 8.872 8.872 8.697 0.175 RESID 31 (K): N 117.963 117.963 120.340 -2.377 RESID 31 (K): HA 4.028 4.028 3.876 0.152 RESID 31 (K): CA 58.969 58.969 59.291 -0.322 RESID 31 (K): CB 32.325 32.325 31.702 0.623 RESID 31 (K): H 7.183 7.183 8.443 -1.260 RESID 32 (A): N 129.495 129.495 119.338 10.157 RESID 32 (A): HA 4.114 4.114 4.242 -0.128 RESID 32 (A): CA 55.145 55.145 53.685 1.460 RESID 32 (A): CB 18.092 18.092 18.639 -0.547 RESID 32 (A): H 11.370 11.370 8.295 3.075 RESID 33 (C): N 109.017 109.017 115.284 -6.267 RESID 33 (C): HA 4.895 4.895 4.536 0.359 RESID 33 (C): CA 54.274 54.274 58.439 -4.165 RESID 33 (C): CB 37.793 37.793 30.560 7.233 RESID 33 (C): H 7.904 7.904 7.152 0.752 RESID 34 (G): N 110.854 110.854 109.700 1.154 RESID 34 (G): CA 47.128 47.128 45.909 1.219 RESID 34 (G): H 8.130 8.130 8.777 -0.647 RESID 35 (L): N 118.448 118.448 118.493 -0.045 RESID 35 (L): HA 4.498 4.498 4.606 -0.108 RESID 35 (L): CA 54.259 54.259 55.358 -1.099 RESID 35 (L): CB 41.868 41.868 42.775 -0.907 RESID 35 (L): H 8.601 8.601 7.300 1.301 N HA C CA CB H RESID 3 (E): 2.852 0.366 ----- 0.842 -0.045 -0.013 RESID 4 (D): 1.707 0.431 ----- 0.811 3.179 0.236 RESID 5 (L): -4.017 0.549 ----- -2.387 1.165 0.607 RESID 6 (N): 1.055 0.150 ----- 0.952 2.488 -0.186 RESID 7 (A): 3.110 0.069 ----- 0.070 -0.002 0.428 RESID 8 (H): -0.441 0.088 ----- 6.421 -3.131 1.515 RESID 9 (C): -2.747 0.546 ----- -3.523 10.591 -0.253 RESID 10 (E): 0.557 0.133 ----- 0.330 -1.202 0.506 RESID 11 (M): 3.813 -0.166 ----- 0.773 0.522 0.712 RESID 12 (W): -0.180 0.368 ----- 1.440 0.809 0.379 RESID 13 (Q): 3.874 0.082 ----- 0.628 -0.912 0.133 RESID 14 (Q): -5.237 -0.139 ----- 0.649 -0.255 0.278 RESID 15 (L): -0.246 0.031 ----- -0.173 0.933 0.293 RESID 16 (G): 1.530 ----- ----- 0.848 ----- -0.001 RESID 17 (H): -3.850 -0.070 ----- -1.243 -0.206 -0.592 RESID 18 (C): 3.178 -0.475 ----- -1.968 11.155 1.070 RESID 19 (Q): -3.970 0.245 ----- -0.564 0.226 -0.477 RESID 20 (Y): 0.959 -0.003 ----- -0.456 -0.827 -0.855 RESID 21 (S): 10.593 -0.152 ----- 0.317 -0.759 -0.002 RESID 22 (P): ----- -0.341 ----- 1.633 -0.558 ----- RESID 23 (K): 2.501 0.149 ----- 0.502 0.122 -0.396 RESID 24 (Y): 7.100 -0.458 ----- -3.500 0.269 0.906 RESID 25 (M): -1.792 -0.292 ----- 0.978 -0.733 0.950 RESID 26 (G): -1.081 ----- ----- -1.504 ----- 0.053 RESID 27 (H): -2.541 0.030 ----- -0.382 -0.130 -1.121 RESID 28 (Y): -1.481 -0.328 ----- 1.327 -1.717 0.429 RESID 29 (C): -0.145 1.100 ----- -6.968 9.448 -0.698 RESID 30 (K): -6.459 -0.660 ----- 2.797 1.605 0.175 RESID 31 (K): -2.377 0.152 ----- -0.322 0.623 -1.260 RESID 32 (A): 10.157 -0.128 ----- 1.460 -0.547 3.075 RESID 33 (C): -6.267 0.359 ----- -4.165 7.233 0.752 RESID 34 (G): 1.154 ----- ----- 1.219 ----- -0.647 RESID 35 (L): -0.045 -0.108 ----- -1.099 -0.907 1.301 DATA CS_STAT_INFO N RMS: 4.037 ppm Count: 33 Average Difference: -0.469 +/- 4.072 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 34 Average Difference: -0.072 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.276 ppm Count: 33 Average Difference: 0.129 +/- 2.308 ppm DATA CS_STAT_INFO CB RMS: 4.282 ppm Count: 31 Average Difference: -1.634 +/- 4.023 ppm DATA CS_STAT_INFO HN RMS: 0.858 ppm Count: 33 Average Difference: -0.234 +/- 0.838 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 124.869 1.508 RESID 2 (C): CB 38.890 38.890 26.882 12.008 RESID 2 (C): H 9.029 9.029 8.540 0.489 RESID 3 (E): N 124.885 124.885 122.693 2.192 RESID 3 (E): HA 4.706 4.706 4.412 0.294 RESID 3 (E): CA 55.882 55.882 55.377 0.506 RESID 3 (E): CB 32.564 32.564 32.446 0.118 RESID 3 (E): H 8.376 8.376 8.416 -0.040 RESID 4 (D): N 121.930 121.930 119.703 2.227 RESID 4 (D): HA 5.148 5.148 4.549 0.599 RESID 4 (D): CA 55.056 55.056 54.319 0.737 RESID 4 (D): CB 43.228 43.228 40.615 2.613 RESID 4 (D): H 8.876 8.876 8.349 0.527 RESID 5 (L): N 119.092 119.092 121.413 -2.321 RESID 5 (L): HA 4.700 4.700 4.414 0.286 RESID 5 (L): CA 54.430 54.430 54.823 -0.393 RESID 5 (L): CB 43.361 43.361 42.674 0.687 RESID 5 (L): H 9.373 9.373 8.127 1.246 RESID 6 (N): N 117.782 117.782 117.608 0.174 RESID 6 (N): HA 4.918 4.918 4.798 0.120 RESID 6 (N): CA 53.017 53.017 52.180 0.837 RESID 6 (N): CB 42.915 42.915 40.634 2.281 RESID 6 (N): H 7.398 7.398 7.586 -0.188 RESID 7 (A): N 130.815 130.815 127.568 3.247 RESID 7 (A): HA 4.152 4.152 4.000 0.152 RESID 7 (A): CA 54.108 54.108 54.204 -0.096 RESID 7 (A): CB 18.370 18.370 18.409 -0.038 RESID 7 (A): H 9.016 9.016 8.585 0.431 RESID 8 (H): N 114.507 114.507 114.121 0.386 RESID 8 (H): HA 4.335 4.335 4.297 0.038 RESID 8 (H): CA 62.017 62.017 54.829 7.188 RESID 8 (H): CB 25.596 25.596 28.469 -2.873 RESID 8 (H): H 9.346 9.346 7.679 1.667 RESID 9 (C): N 116.419 116.419 119.447 -3.028 RESID 9 (C): HA 4.434 4.434 3.892 0.542 RESID 9 (C): CA 59.789 59.789 63.125 -3.336 RESID 9 (C): CB 36.932 36.932 26.558 10.374 RESID 9 (C): H 7.505 7.505 7.859 -0.354 RESID 10 (E): N 119.951 119.951 118.261 1.690 RESID 10 (E): HA 4.082 4.082 3.996 0.086 RESID 10 (E): CA 60.177 60.177 59.657 0.520 RESID 10 (E): CB 28.147 28.147 29.006 -0.860 RESID 10 (E): H 8.848 8.848 8.450 0.398 RESID 11 (M): N 121.293 121.293 118.087 3.206 RESID 11 (M): HA 4.107 4.107 4.157 -0.050 RESID 11 (M): CA 58.574 58.574 57.834 0.740 RESID 11 (M): CB 31.841 31.841 31.337 0.504 RESID 11 (M): H 7.920 7.920 7.859 0.061 RESID 12 (W): N 118.764 118.764 119.541 -0.777 RESID 12 (W): HA 4.245 4.245 3.659 0.586 RESID 12 (W): CA 58.110 58.110 57.028 1.082 RESID 12 (W): CB 28.680 28.680 27.386 1.294 RESID 12 (W): H 8.383 8.383 8.424 -0.041 RESID 13 (Q): N 123.583 123.583 119.540 4.043 RESID 13 (Q): HA 4.235 4.235 4.138 0.097 RESID 13 (Q): CA 59.211 59.211 58.627 0.584 RESID 13 (Q): CB 26.889 26.889 27.848 -0.959 RESID 13 (Q): H 9.051 9.051 8.548 0.503 RESID 14 (Q): N 114.111 114.111 120.464 -6.353 RESID 14 (Q): HA 3.975 3.975 4.165 -0.190 RESID 14 (Q): CA 58.935 58.935 58.333 0.602 RESID 14 (Q): CB 27.999 27.999 28.462 -0.463 RESID 14 (Q): H 8.359 8.359 8.399 -0.040 RESID 15 (L): N 117.658 117.658 117.135 0.523 RESID 15 (L): HA 4.471 4.471 4.442 0.029 RESID 15 (L): CA 54.794 54.794 55.116 -0.322 RESID 15 (L): CB 43.107 43.107 42.271 0.836 RESID 15 (L): H 7.553 7.553 7.553 0.000 RESID 16 (G): N 106.380 106.380 104.306 2.074 RESID 16 (G): CA 46.260 46.260 45.380 0.880 RESID 16 (G): H 7.859 7.859 7.789 0.070 RESID 17 (H): N 116.016 116.016 119.866 -3.850 RESID 17 (H): HA 4.233 4.233 4.311 -0.078 RESID 17 (H): CA 58.912 58.912 60.274 -1.362 RESID 17 (H): CB 29.782 29.782 30.044 -0.262 RESID 17 (H): H 8.606 8.606 9.250 -0.644 RESID 18 (C): N 119.185 119.185 115.546 3.639 RESID 18 (C): HA 4.020 4.020 4.442 -0.422 RESID 18 (C): CA 59.405 59.405 61.572 -2.167 RESID 18 (C): CB 37.937 37.937 26.525 11.412 RESID 18 (C): H 9.681 9.681 8.599 1.082 RESID 19 (Q): N 114.091 114.091 118.704 -4.613 RESID 19 (Q): HA 4.284 4.284 4.020 0.264 RESID 19 (Q): CA 57.548 57.548 58.464 -0.916 RESID 19 (Q): CB 28.742 28.742 28.636 0.106 RESID 19 (Q): H 7.173 7.173 7.747 -0.574 RESID 20 (Y): N 116.340 116.340 116.116 0.224 RESID 20 (Y): HA 4.633 4.633 4.595 0.038 RESID 20 (Y): CA 58.801 58.801 59.584 -0.783 RESID 20 (Y): CB 38.974 38.974 39.722 -0.749 RESID 20 (Y): H 7.442 7.442 8.238 -0.796 RESID 21 (S): N 123.873 123.873 113.944 9.929 RESID 21 (S): HA 4.933 4.933 5.112 -0.179 RESID 21 (S): CA 54.779 54.779 54.991 -0.212 RESID 21 (S): CB 63.040 63.040 64.009 -0.969 RESID 21 (S): H 8.372 8.372 8.557 -0.185 RESID 22 (P): HA 4.243 4.243 4.496 -0.253 RESID 22 (P): CA 65.637 65.637 64.240 1.397 RESID 22 (P): CB 31.840 31.840 32.186 -0.346 RESID 23 (K): N 121.196 121.196 118.990 2.206 RESID 23 (K): HA 4.126 4.126 3.994 0.132 RESID 23 (K): CA 59.531 59.531 58.913 0.618 RESID 23 (K): CB 31.668 31.668 31.878 -0.210 RESID 23 (K): H 8.225 8.225 8.591 -0.366 RESID 24 (Y): N 120.716 120.716 114.401 6.315 RESID 24 (Y): HA 4.324 4.324 4.817 -0.493 RESID 24 (Y): CA 55.347 55.347 59.119 -3.772 RESID 24 (Y): CB 39.369 39.369 39.230 0.139 RESID 24 (Y): H 8.318 8.318 7.638 0.680 RESID 25 (M): N 117.494 117.494 119.988 -2.494 RESID 25 (M): HA 4.344 4.344 4.543 -0.199 RESID 25 (M): CA 56.843 56.843 56.624 0.219 RESID 25 (M): CB 31.620 31.620 32.078 -0.458 RESID 25 (M): H 8.636 8.636 7.990 0.646 RESID 26 (G): N 104.942 104.942 105.984 -1.042 RESID 26 (G): CA 45.915 45.915 47.275 -1.360 RESID 26 (G): H 8.290 8.290 8.190 0.100 RESID 27 (H): N 115.046 115.046 117.186 -2.140 RESID 27 (H): HA 4.566 4.566 4.472 0.094 RESID 27 (H): CA 56.626 56.626 57.330 -0.704 RESID 27 (H): CB 29.875 29.875 29.880 -0.005 RESID 27 (H): H 7.206 7.206 8.325 -1.119 RESID 28 (Y): N 114.431 114.431 116.663 -2.232 RESID 28 (Y): HA 4.311 4.311 4.634 -0.323 RESID 28 (Y): CA 61.449 61.449 60.342 1.107 RESID 28 (Y): CB 40.662 40.662 42.031 -1.369 RESID 28 (Y): H 8.199 8.199 7.690 0.509 RESID 29 (C): N 119.776 119.776 119.477 0.299 RESID 29 (C): HA 6.006 6.006 4.893 1.113 RESID 29 (C): CA 51.384 51.384 58.141 -6.757 RESID 29 (C): CB 37.055 37.055 27.658 9.397 RESID 29 (C): H 8.466 8.466 9.118 -0.652 RESID 30 (K): N 119.011 119.011 125.894 -6.883 RESID 30 (K): HA 3.594 3.594 4.199 -0.605 RESID 30 (K): CA 61.244 61.244 58.210 3.034 RESID 30 (K): CB 34.240 34.240 32.644 1.596 RESID 30 (K): H 8.872 8.872 8.778 0.094 RESID 31 (K): N 117.963 117.963 120.523 -2.560 RESID 31 (K): HA 4.028 4.028 3.871 0.157 RESID 31 (K): CA 58.969 58.969 59.173 -0.204 RESID 31 (K): CB 32.325 32.325 31.873 0.452 RESID 31 (K): H 7.183 7.183 8.437 -1.254 RESID 32 (A): N 129.495 129.495 118.172 11.323 RESID 32 (A): HA 4.114 4.114 4.234 -0.120 RESID 32 (A): CA 55.145 55.145 53.425 1.720 RESID 32 (A): CB 18.092 18.092 18.504 -0.412 RESID 32 (A): H 11.370 11.370 8.207 3.163 RESID 33 (C): N 109.017 109.017 116.046 -7.029 RESID 33 (C): HA 4.895 4.895 4.661 0.234 RESID 33 (C): CA 54.274 54.274 58.002 -3.728 RESID 33 (C): CB 37.793 37.793 30.222 7.571 RESID 33 (C): H 7.904 7.904 7.415 0.489 RESID 34 (G): N 110.854 110.854 109.399 1.455 RESID 34 (G): CA 47.128 47.128 45.644 1.484 RESID 34 (G): H 8.130 8.130 8.672 -0.542 RESID 35 (L): N 118.448 118.448 120.151 -1.703 RESID 35 (L): HA 4.498 4.498 4.502 -0.004 RESID 35 (L): CA 54.259 54.259 56.195 -1.936 RESID 35 (L): CB 41.868 41.868 42.871 -1.003 RESID 35 (L): H 8.601 8.601 7.888 0.713 N HA C CA CB H RESID 3 (E): 2.192 0.294 ----- 0.506 0.118 -0.040 RESID 4 (D): 2.227 0.599 ----- 0.737 2.613 0.527 RESID 5 (L): -2.321 0.286 ----- -0.393 0.687 1.246 RESID 6 (N): 0.174 0.120 ----- 0.837 2.281 -0.188 RESID 7 (A): 3.247 0.152 ----- -0.096 -0.038 0.431 RESID 8 (H): 0.386 0.038 ----- 7.188 -2.873 1.667 RESID 9 (C): -3.028 0.542 ----- -3.336 10.374 -0.354 RESID 10 (E): 1.690 0.086 ----- 0.520 -0.860 0.398 RESID 11 (M): 3.206 -0.050 ----- 0.740 0.504 0.061 RESID 12 (W): -0.777 0.586 ----- 1.082 1.294 -0.041 RESID 13 (Q): 4.043 0.097 ----- 0.584 -0.959 0.503 RESID 14 (Q): -6.353 -0.190 ----- 0.602 -0.463 -0.040 RESID 15 (L): 0.523 0.029 ----- -0.322 0.836 0.000 RESID 16 (G): 2.074 ----- ----- 0.880 ----- 0.070 RESID 17 (H): -3.850 -0.078 ----- -1.362 -0.262 -0.644 RESID 18 (C): 3.639 -0.422 ----- -2.167 11.412 1.082 RESID 19 (Q): -4.613 0.264 ----- -0.916 0.106 -0.574 RESID 20 (Y): 0.224 0.038 ----- -0.783 -0.749 -0.796 RESID 21 (S): 9.929 -0.179 ----- -0.212 -0.969 -0.185 RESID 22 (P): ----- -0.253 ----- 1.397 -0.346 ----- RESID 23 (K): 2.206 0.132 ----- 0.618 -0.210 -0.366 RESID 24 (Y): 6.315 -0.493 ----- -3.772 0.139 0.680 RESID 25 (M): -2.494 -0.199 ----- 0.219 -0.458 0.646 RESID 26 (G): -1.042 ----- ----- -1.360 ----- 0.100 RESID 27 (H): -2.140 0.094 ----- -0.704 -0.005 -1.119 RESID 28 (Y): -2.232 -0.323 ----- 1.107 -1.369 0.509 RESID 29 (C): 0.299 1.113 ----- -6.757 9.397 -0.652 RESID 30 (K): -6.883 -0.605 ----- 3.034 1.596 0.094 RESID 31 (K): -2.560 0.157 ----- -0.204 0.452 -1.254 RESID 32 (A): 11.323 -0.120 ----- 1.720 -0.412 3.163 RESID 33 (C): -7.029 0.234 ----- -3.728 7.571 0.489 RESID 34 (G): 1.455 ----- ----- 1.484 ----- -0.542 RESID 35 (L): -1.703 -0.004 ----- -1.936 -1.003 0.713 DATA CS_STAT_INFO N RMS: 4.114 ppm Count: 33 Average Difference: -0.292 +/- 4.167 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 34 Average Difference: -0.084 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.296 ppm Count: 33 Average Difference: 0.145 +/- 2.327 ppm DATA CS_STAT_INFO CB RMS: 4.253 ppm Count: 31 Average Difference: -1.626 +/- 3.995 ppm DATA CS_STAT_INFO HN RMS: 0.849 ppm Count: 33 Average Difference: -0.184 +/- 0.842 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 123.299 3.078 RESID 2 (C): CB 38.890 38.890 27.078 11.812 RESID 2 (C): H 9.029 9.029 8.510 0.519 RESID 3 (E): N 124.885 124.885 123.200 1.685 RESID 3 (E): HA 4.706 4.706 4.374 0.332 RESID 3 (E): CA 55.882 55.882 55.293 0.589 RESID 3 (E): CB 32.564 32.564 32.742 -0.178 RESID 3 (E): H 8.376 8.376 8.305 0.071 RESID 4 (D): N 121.930 121.930 119.376 2.554 RESID 4 (D): HA 5.148 5.148 4.606 0.542 RESID 4 (D): CA 55.056 55.056 54.611 0.445 RESID 4 (D): CB 43.228 43.228 40.927 2.301 RESID 4 (D): H 8.876 8.876 8.578 0.298 RESID 5 (L): N 119.092 119.092 121.741 -2.649 RESID 5 (L): HA 4.700 4.700 4.402 0.298 RESID 5 (L): CA 54.430 54.430 54.894 -0.464 RESID 5 (L): CB 43.361 43.361 42.667 0.694 RESID 5 (L): H 9.373 9.373 8.412 0.961 RESID 6 (N): N 117.782 117.782 117.942 -0.160 RESID 6 (N): HA 4.918 4.918 4.806 0.112 RESID 6 (N): CA 53.017 53.017 52.466 0.551 RESID 6 (N): CB 42.915 42.915 40.955 1.960 RESID 6 (N): H 7.398 7.398 7.641 -0.243 RESID 7 (A): N 130.815 130.815 127.558 3.257 RESID 7 (A): HA 4.152 4.152 4.058 0.094 RESID 7 (A): CA 54.108 54.108 53.918 0.190 RESID 7 (A): CB 18.370 18.370 18.640 -0.270 RESID 7 (A): H 9.016 9.016 8.689 0.327 RESID 8 (H): N 114.507 114.507 114.106 0.401 RESID 8 (H): HA 4.335 4.335 4.342 -0.007 RESID 8 (H): CA 62.017 62.017 54.569 7.449 RESID 8 (H): CB 25.596 25.596 28.692 -3.096 RESID 8 (H): H 9.346 9.346 7.842 1.504 RESID 9 (C): N 116.419 116.419 119.258 -2.839 RESID 9 (C): HA 4.434 4.434 3.842 0.592 RESID 9 (C): CA 59.789 59.789 63.266 -3.477 RESID 9 (C): CB 36.932 36.932 26.745 10.187 RESID 9 (C): H 7.505 7.505 7.782 -0.277 RESID 10 (E): N 119.951 119.951 118.321 1.630 RESID 10 (E): HA 4.082 4.082 3.921 0.161 RESID 10 (E): CA 60.177 60.177 59.621 0.556 RESID 10 (E): CB 28.147 28.147 29.278 -1.131 RESID 10 (E): H 8.848 8.848 8.423 0.425 RESID 11 (M): N 121.293 121.293 117.841 3.452 RESID 11 (M): HA 4.107 4.107 4.284 -0.177 RESID 11 (M): CA 58.574 58.574 57.724 0.850 RESID 11 (M): CB 31.841 31.841 31.253 0.588 RESID 11 (M): H 7.920 7.920 7.814 0.106 RESID 12 (W): N 118.764 118.764 119.616 -0.852 RESID 12 (W): HA 4.245 4.245 3.664 0.581 RESID 12 (W): CA 58.110 58.110 57.104 1.006 RESID 12 (W): CB 28.680 28.680 27.391 1.289 RESID 12 (W): H 8.383 8.383 8.393 -0.010 RESID 13 (Q): N 123.583 123.583 119.485 4.098 RESID 13 (Q): HA 4.235 4.235 4.140 0.095 RESID 13 (Q): CA 59.211 59.211 58.637 0.574 RESID 13 (Q): CB 26.889 26.889 27.834 -0.945 RESID 13 (Q): H 9.051 9.051 8.478 0.573 RESID 14 (Q): N 114.111 114.111 120.494 -6.383 RESID 14 (Q): HA 3.975 3.975 4.170 -0.195 RESID 14 (Q): CA 58.935 58.935 58.335 0.600 RESID 14 (Q): CB 27.999 27.999 28.473 -0.474 RESID 14 (Q): H 8.359 8.359 8.304 0.055 RESID 15 (L): N 117.658 117.658 118.795 -1.137 RESID 15 (L): HA 4.471 4.471 4.548 -0.077 RESID 15 (L): CA 54.794 54.794 55.059 -0.265 RESID 15 (L): CB 43.107 43.107 42.466 0.641 RESID 15 (L): H 7.553 7.553 7.712 -0.159 RESID 16 (G): N 106.380 106.380 106.236 0.144 RESID 16 (G): CA 46.260 46.260 45.501 0.759 RESID 16 (G): H 7.859 7.859 7.965 -0.106 RESID 17 (H): N 116.016 116.016 119.792 -3.776 RESID 17 (H): HA 4.233 4.233 4.325 -0.092 RESID 17 (H): CA 58.912 58.912 60.150 -1.238 RESID 17 (H): CB 29.782 29.782 30.041 -0.259 RESID 17 (H): H 8.606 8.606 9.285 -0.679 RESID 18 (C): N 119.185 119.185 115.715 3.470 RESID 18 (C): HA 4.020 4.020 4.445 -0.425 RESID 18 (C): CA 59.405 59.405 61.606 -2.201 RESID 18 (C): CB 37.937 37.937 26.598 11.339 RESID 18 (C): H 9.681 9.681 8.566 1.115 RESID 19 (Q): N 114.091 114.091 118.579 -4.488 RESID 19 (Q): HA 4.284 4.284 4.027 0.257 RESID 19 (Q): CA 57.548 57.548 58.434 -0.886 RESID 19 (Q): CB 28.742 28.742 28.660 0.082 RESID 19 (Q): H 7.173 7.173 7.764 -0.591 RESID 20 (Y): N 116.340 116.340 115.421 0.919 RESID 20 (Y): HA 4.633 4.633 4.613 0.020 RESID 20 (Y): CA 58.801 58.801 59.470 -0.669 RESID 20 (Y): CB 38.974 38.974 39.870 -0.896 RESID 20 (Y): H 7.442 7.442 8.313 -0.871 RESID 21 (S): N 123.873 123.873 113.631 10.242 RESID 21 (S): HA 4.933 4.933 5.124 -0.191 RESID 21 (S): CA 54.779 54.779 54.552 0.227 RESID 21 (S): CB 63.040 63.040 63.459 -0.419 RESID 21 (S): H 8.372 8.372 8.401 -0.029 RESID 22 (P): HA 4.243 4.243 4.553 -0.310 RESID 22 (P): CA 65.637 65.637 64.305 1.332 RESID 22 (P): CB 31.840 31.840 32.319 -0.479 RESID 23 (K): N 121.196 121.196 118.564 2.632 RESID 23 (K): HA 4.126 4.126 4.008 0.118 RESID 23 (K): CA 59.531 59.531 59.107 0.424 RESID 23 (K): CB 31.668 31.668 31.666 0.001 RESID 23 (K): H 8.225 8.225 8.672 -0.447 RESID 24 (Y): N 120.716 120.716 114.247 6.469 RESID 24 (Y): HA 4.324 4.324 4.829 -0.505 RESID 24 (Y): CA 55.347 55.347 59.196 -3.849 RESID 24 (Y): CB 39.369 39.369 38.996 0.373 RESID 24 (Y): H 8.318 8.318 7.566 0.752 RESID 25 (M): N 117.494 117.494 120.006 -2.512 RESID 25 (M): HA 4.344 4.344 4.609 -0.265 RESID 25 (M): CA 56.843 56.843 56.315 0.528 RESID 25 (M): CB 31.620 31.620 32.069 -0.449 RESID 25 (M): H 8.636 8.636 7.963 0.673 RESID 26 (G): N 104.942 104.942 105.833 -0.891 RESID 26 (G): CA 45.915 45.915 47.550 -1.635 RESID 26 (G): H 8.290 8.290 8.146 0.144 RESID 27 (H): N 115.046 115.046 117.625 -2.579 RESID 27 (H): HA 4.566 4.566 4.552 0.014 RESID 27 (H): CA 56.626 56.626 57.058 -0.432 RESID 27 (H): CB 29.875 29.875 30.192 -0.317 RESID 27 (H): H 7.206 7.206 8.332 -1.126 RESID 28 (Y): N 114.431 114.431 116.063 -1.632 RESID 28 (Y): HA 4.311 4.311 4.635 -0.324 RESID 28 (Y): CA 61.449 61.449 60.197 1.252 RESID 28 (Y): CB 40.662 40.662 42.196 -1.534 RESID 28 (Y): H 8.199 8.199 7.715 0.484 RESID 29 (C): N 119.776 119.776 119.520 0.256 RESID 29 (C): HA 6.006 6.006 4.876 1.130 RESID 29 (C): CA 51.384 51.384 58.169 -6.785 RESID 29 (C): CB 37.055 37.055 27.694 9.361 RESID 29 (C): H 8.466 8.466 9.069 -0.603 RESID 30 (K): N 119.011 119.011 125.378 -6.367 RESID 30 (K): HA 3.594 3.594 4.257 -0.663 RESID 30 (K): CA 61.244 61.244 58.437 2.807 RESID 30 (K): CB 34.240 34.240 32.649 1.591 RESID 30 (K): H 8.872 8.872 8.692 0.180 RESID 31 (K): N 117.963 117.963 120.371 -2.408 RESID 31 (K): HA 4.028 4.028 3.868 0.160 RESID 31 (K): CA 58.969 58.969 59.296 -0.327 RESID 31 (K): CB 32.325 32.325 31.685 0.640 RESID 31 (K): H 7.183 7.183 8.436 -1.253 RESID 32 (A): N 129.495 129.495 120.093 9.402 RESID 32 (A): HA 4.114 4.114 4.268 -0.154 RESID 32 (A): CA 55.145 55.145 53.600 1.545 RESID 32 (A): CB 18.092 18.092 18.612 -0.520 RESID 32 (A): H 11.370 11.370 8.315 3.055 RESID 33 (C): N 109.017 109.017 115.427 -6.410 RESID 33 (C): HA 4.895 4.895 4.663 0.232 RESID 33 (C): CA 54.274 54.274 58.019 -3.745 RESID 33 (C): CB 37.793 37.793 30.012 7.781 RESID 33 (C): H 7.904 7.904 7.185 0.719 RESID 34 (G): N 110.854 110.854 110.417 0.437 RESID 34 (G): CA 47.128 47.128 46.174 0.954 RESID 34 (G): H 8.130 8.130 8.797 -0.667 RESID 35 (L): N 118.448 118.448 118.941 -0.493 RESID 35 (L): HA 4.498 4.498 4.550 -0.052 RESID 35 (L): CA 54.259 54.259 55.589 -1.330 RESID 35 (L): CB 41.868 41.868 42.969 -1.101 RESID 35 (L): H 8.601 8.601 7.808 0.793 N HA C CA CB H RESID 3 (E): 1.685 0.332 ----- 0.589 -0.178 0.071 RESID 4 (D): 2.554 0.542 ----- 0.445 2.301 0.298 RESID 5 (L): -2.649 0.298 ----- -0.464 0.694 0.961 RESID 6 (N): -0.160 0.112 ----- 0.551 1.960 -0.243 RESID 7 (A): 3.257 0.094 ----- 0.190 -0.270 0.327 RESID 8 (H): 0.401 -0.007 ----- 7.449 -3.096 1.504 RESID 9 (C): -2.839 0.592 ----- -3.477 10.187 -0.277 RESID 10 (E): 1.630 0.161 ----- 0.556 -1.131 0.425 RESID 11 (M): 3.452 -0.177 ----- 0.850 0.588 0.106 RESID 12 (W): -0.852 0.581 ----- 1.006 1.289 -0.010 RESID 13 (Q): 4.098 0.095 ----- 0.574 -0.945 0.573 RESID 14 (Q): -6.383 -0.195 ----- 0.600 -0.474 0.055 RESID 15 (L): -1.137 -0.077 ----- -0.265 0.641 -0.159 RESID 16 (G): 0.144 ----- ----- 0.759 ----- -0.106 RESID 17 (H): -3.776 -0.092 ----- -1.238 -0.259 -0.679 RESID 18 (C): 3.470 -0.425 ----- -2.201 11.339 1.115 RESID 19 (Q): -4.488 0.257 ----- -0.886 0.082 -0.591 RESID 20 (Y): 0.919 0.020 ----- -0.669 -0.896 -0.871 RESID 21 (S): 10.242 -0.191 ----- 0.227 -0.419 -0.029 RESID 22 (P): ----- -0.310 ----- 1.332 -0.479 ----- RESID 23 (K): 2.632 0.118 ----- 0.424 0.001 -0.447 RESID 24 (Y): 6.469 -0.505 ----- -3.849 0.373 0.752 RESID 25 (M): -2.512 -0.265 ----- 0.528 -0.449 0.673 RESID 26 (G): -0.891 ----- ----- -1.635 ----- 0.144 RESID 27 (H): -2.579 0.014 ----- -0.432 -0.317 -1.126 RESID 28 (Y): -1.632 -0.324 ----- 1.252 -1.534 0.484 RESID 29 (C): 0.256 1.130 ----- -6.785 9.361 -0.603 RESID 30 (K): -6.367 -0.663 ----- 2.807 1.591 0.180 RESID 31 (K): -2.408 0.160 ----- -0.327 0.640 -1.253 RESID 32 (A): 9.402 -0.154 ----- 1.545 -0.520 3.055 RESID 33 (C): -6.410 0.232 ----- -3.745 7.781 0.719 RESID 34 (G): 0.437 ----- ----- 0.954 ----- -0.667 RESID 35 (L): -0.493 -0.052 ----- -1.330 -1.101 0.793 DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 33 Average Difference: -0.259 +/- 3.994 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 34 Average Difference: -0.066 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.298 ppm Count: 33 Average Difference: 0.141 +/- 2.329 ppm DATA CS_STAT_INFO CB RMS: 4.222 ppm Count: 31 Average Difference: -1.567 +/- 3.986 ppm DATA CS_STAT_INFO HN RMS: 0.831 ppm Count: 33 Average Difference: -0.172 +/- 0.826 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.763 3.614 RESID 2 (C): CB 38.890 38.890 27.922 10.968 RESID 2 (C): H 9.029 9.029 8.517 0.512 RESID 3 (E): N 124.885 124.885 123.221 1.664 RESID 3 (E): HA 4.706 4.706 4.324 0.382 RESID 3 (E): CA 55.882 55.882 55.118 0.764 RESID 3 (E): CB 32.564 32.564 32.461 0.103 RESID 3 (E): H 8.376 8.376 8.264 0.112 RESID 4 (D): N 121.930 121.930 119.335 2.595 RESID 4 (D): HA 5.148 5.148 4.611 0.537 RESID 4 (D): CA 55.056 55.056 54.717 0.339 RESID 4 (D): CB 43.228 43.228 41.009 2.219 RESID 4 (D): H 8.876 8.876 8.583 0.293 RESID 5 (L): N 119.092 119.092 121.040 -1.948 RESID 5 (L): HA 4.700 4.700 4.415 0.285 RESID 5 (L): CA 54.430 54.430 54.827 -0.397 RESID 5 (L): CB 43.361 43.361 42.688 0.673 RESID 5 (L): H 9.373 9.373 8.169 1.204 RESID 6 (N): N 117.782 117.782 117.541 0.241 RESID 6 (N): HA 4.918 4.918 4.806 0.112 RESID 6 (N): CA 53.017 53.017 52.182 0.835 RESID 6 (N): CB 42.915 42.915 40.644 2.271 RESID 6 (N): H 7.398 7.398 7.614 -0.216 RESID 7 (A): N 130.815 130.815 127.699 3.116 RESID 7 (A): HA 4.152 4.152 3.983 0.169 RESID 7 (A): CA 54.108 54.108 54.301 -0.193 RESID 7 (A): CB 18.370 18.370 18.441 -0.071 RESID 7 (A): H 9.016 9.016 8.587 0.429 RESID 8 (H): N 114.507 114.507 114.452 0.055 RESID 8 (H): HA 4.335 4.335 4.233 0.102 RESID 8 (H): CA 62.017 62.017 54.994 7.023 RESID 8 (H): CB 25.596 25.596 28.228 -2.632 RESID 8 (H): H 9.346 9.346 7.797 1.549 RESID 9 (C): N 116.419 116.419 119.249 -2.830 RESID 9 (C): HA 4.434 4.434 3.888 0.546 RESID 9 (C): CA 59.789 59.789 63.192 -3.403 RESID 9 (C): CB 36.932 36.932 26.545 10.387 RESID 9 (C): H 7.505 7.505 7.838 -0.333 RESID 10 (E): N 119.951 119.951 118.193 1.758 RESID 10 (E): HA 4.082 4.082 4.022 0.060 RESID 10 (E): CA 60.177 60.177 59.384 0.793 RESID 10 (E): CB 28.147 28.147 29.013 -0.866 RESID 10 (E): H 8.848 8.848 8.466 0.382 RESID 11 (M): N 121.293 121.293 117.932 3.361 RESID 11 (M): HA 4.107 4.107 4.091 0.016 RESID 11 (M): CA 58.574 58.574 58.883 -0.308 RESID 11 (M): CB 31.841 31.841 32.089 -0.248 RESID 11 (M): H 7.920 7.920 7.851 0.069 RESID 12 (W): N 118.764 118.764 118.700 0.064 RESID 12 (W): HA 4.245 4.245 3.884 0.361 RESID 12 (W): CA 58.110 58.110 56.576 1.534 RESID 12 (W): CB 28.680 28.680 28.092 0.588 RESID 12 (W): H 8.383 8.383 7.961 0.422 RESID 13 (Q): N 123.583 123.583 119.894 3.689 RESID 13 (Q): HA 4.235 4.235 4.147 0.088 RESID 13 (Q): CA 59.211 59.211 58.631 0.580 RESID 13 (Q): CB 26.889 26.889 27.746 -0.857 RESID 13 (Q): H 9.051 9.051 8.681 0.370 RESID 14 (Q): N 114.111 114.111 120.441 -6.330 RESID 14 (Q): HA 3.975 3.975 4.147 -0.172 RESID 14 (Q): CA 58.935 58.935 58.364 0.571 RESID 14 (Q): CB 27.999 27.999 28.236 -0.237 RESID 14 (Q): H 8.359 8.359 8.361 -0.002 RESID 15 (L): N 117.658 117.658 118.624 -0.966 RESID 15 (L): HA 4.471 4.471 4.591 -0.120 RESID 15 (L): CA 54.794 54.794 54.807 -0.013 RESID 15 (L): CB 43.107 43.107 42.170 0.937 RESID 15 (L): H 7.553 7.553 7.482 0.071 RESID 16 (G): N 106.380 106.380 106.262 0.118 RESID 16 (G): CA 46.260 46.260 45.452 0.808 RESID 16 (G): H 7.859 7.859 8.048 -0.189 RESID 17 (H): N 116.016 116.016 119.815 -3.799 RESID 17 (H): HA 4.233 4.233 4.294 -0.061 RESID 17 (H): CA 58.912 58.912 60.265 -1.353 RESID 17 (H): CB 29.782 29.782 30.047 -0.265 RESID 17 (H): H 8.606 8.606 9.071 -0.465 RESID 18 (C): N 119.185 119.185 115.322 3.863 RESID 18 (C): HA 4.020 4.020 4.435 -0.415 RESID 18 (C): CA 59.405 59.405 61.546 -2.141 RESID 18 (C): CB 37.937 37.937 26.634 11.303 RESID 18 (C): H 9.681 9.681 8.586 1.095 RESID 19 (Q): N 114.091 114.091 118.587 -4.496 RESID 19 (Q): HA 4.284 4.284 4.030 0.254 RESID 19 (Q): CA 57.548 57.548 58.429 -0.881 RESID 19 (Q): CB 28.742 28.742 28.675 0.067 RESID 19 (Q): H 7.173 7.173 7.782 -0.609 RESID 20 (Y): N 116.340 116.340 115.867 0.473 RESID 20 (Y): HA 4.633 4.633 4.633 -0.000 RESID 20 (Y): CA 58.801 58.801 59.408 -0.607 RESID 20 (Y): CB 38.974 38.974 39.872 -0.898 RESID 20 (Y): H 7.442 7.442 8.423 -0.981 RESID 21 (S): N 123.873 123.873 114.446 9.427 RESID 21 (S): HA 4.933 4.933 5.058 -0.125 RESID 21 (S): CA 54.779 54.779 54.933 -0.154 RESID 21 (S): CB 63.040 63.040 63.823 -0.783 RESID 21 (S): H 8.372 8.372 8.539 -0.167 RESID 22 (P): HA 4.243 4.243 4.574 -0.332 RESID 22 (P): CA 65.637 65.637 64.014 1.623 RESID 22 (P): CB 31.840 31.840 32.157 -0.317 RESID 23 (K): N 121.196 121.196 119.419 1.777 RESID 23 (K): HA 4.126 4.126 3.955 0.171 RESID 23 (K): CA 59.531 59.531 58.803 0.728 RESID 23 (K): CB 31.668 31.668 31.719 -0.051 RESID 23 (K): H 8.225 8.225 8.480 -0.255 RESID 24 (Y): N 120.716 120.716 113.631 7.085 RESID 24 (Y): HA 4.324 4.324 4.802 -0.478 RESID 24 (Y): CA 55.347 55.347 58.869 -3.522 RESID 24 (Y): CB 39.369 39.369 39.264 0.104 RESID 24 (Y): H 8.318 8.318 7.431 0.887 RESID 25 (M): N 117.494 117.494 118.949 -1.455 RESID 25 (M): HA 4.344 4.344 4.655 -0.311 RESID 25 (M): CA 56.843 56.843 56.150 0.693 RESID 25 (M): CB 31.620 31.620 32.446 -0.825 RESID 25 (M): H 8.636 8.636 7.690 0.946 RESID 26 (G): N 104.942 104.942 106.035 -1.093 RESID 26 (G): CA 45.915 45.915 47.361 -1.446 RESID 26 (G): H 8.290 8.290 8.156 0.134 RESID 27 (H): N 115.046 115.046 116.800 -1.754 RESID 27 (H): HA 4.566 4.566 4.512 0.054 RESID 27 (H): CA 56.626 56.626 56.631 -0.005 RESID 27 (H): CB 29.875 29.875 30.079 -0.204 RESID 27 (H): H 7.206 7.206 8.194 -0.988 RESID 28 (Y): N 114.431 114.431 116.260 -1.829 RESID 28 (Y): HA 4.311 4.311 4.687 -0.376 RESID 28 (Y): CA 61.449 61.449 60.060 1.389 RESID 28 (Y): CB 40.662 40.662 42.503 -1.841 RESID 28 (Y): H 8.199 8.199 7.756 0.443 RESID 29 (C): N 119.776 119.776 119.918 -0.142 RESID 29 (C): HA 6.006 6.006 4.907 1.099 RESID 29 (C): CA 51.384 51.384 58.267 -6.883 RESID 29 (C): CB 37.055 37.055 27.604 9.451 RESID 29 (C): H 8.466 8.466 9.024 -0.558 RESID 30 (K): N 119.011 119.011 125.504 -6.493 RESID 30 (K): HA 3.594 3.594 4.253 -0.659 RESID 30 (K): CA 61.244 61.244 58.434 2.811 RESID 30 (K): CB 34.240 34.240 32.638 1.602 RESID 30 (K): H 8.872 8.872 8.709 0.163 RESID 31 (K): N 117.963 117.963 120.335 -2.372 RESID 31 (K): HA 4.028 4.028 3.871 0.157 RESID 31 (K): CA 58.969 58.969 59.319 -0.350 RESID 31 (K): CB 32.325 32.325 31.670 0.655 RESID 31 (K): H 7.183 7.183 8.446 -1.263 RESID 32 (A): N 129.495 129.495 119.536 9.959 RESID 32 (A): HA 4.114 4.114 4.228 -0.114 RESID 32 (A): CA 55.145 55.145 53.634 1.511 RESID 32 (A): CB 18.092 18.092 18.612 -0.520 RESID 32 (A): H 11.370 11.370 8.285 3.085 RESID 33 (C): N 109.017 109.017 115.376 -6.359 RESID 33 (C): HA 4.895 4.895 4.639 0.256 RESID 33 (C): CA 54.274 54.274 58.092 -3.818 RESID 33 (C): CB 37.793 37.793 30.321 7.472 RESID 33 (C): H 7.904 7.904 7.215 0.689 RESID 34 (G): N 110.854 110.854 109.780 1.074 RESID 34 (G): CA 47.128 47.128 46.090 1.038 RESID 34 (G): H 8.130 8.130 8.777 -0.647 RESID 35 (L): N 118.448 118.448 118.409 0.039 RESID 35 (L): HA 4.498 4.498 4.573 -0.075 RESID 35 (L): CA 54.259 54.259 55.421 -1.162 RESID 35 (L): CB 41.868 41.868 42.689 -0.821 RESID 35 (L): H 8.601 8.601 7.256 1.345 N HA C CA CB H RESID 3 (E): 1.664 0.382 ----- 0.764 0.103 0.112 RESID 4 (D): 2.595 0.537 ----- 0.339 2.219 0.293 RESID 5 (L): -1.948 0.285 ----- -0.397 0.673 1.204 RESID 6 (N): 0.241 0.112 ----- 0.835 2.271 -0.216 RESID 7 (A): 3.116 0.169 ----- -0.193 -0.071 0.429 RESID 8 (H): 0.055 0.102 ----- 7.023 -2.632 1.549 RESID 9 (C): -2.830 0.546 ----- -3.403 10.387 -0.333 RESID 10 (E): 1.758 0.060 ----- 0.793 -0.866 0.382 RESID 11 (M): 3.361 0.016 ----- -0.308 -0.248 0.069 RESID 12 (W): 0.064 0.361 ----- 1.534 0.588 0.422 RESID 13 (Q): 3.689 0.088 ----- 0.580 -0.857 0.370 RESID 14 (Q): -6.330 -0.172 ----- 0.571 -0.237 -0.002 RESID 15 (L): -0.966 -0.120 ----- -0.013 0.937 0.071 RESID 16 (G): 0.118 ----- ----- 0.808 ----- -0.189 RESID 17 (H): -3.799 -0.061 ----- -1.353 -0.265 -0.465 RESID 18 (C): 3.863 -0.415 ----- -2.141 11.303 1.095 RESID 19 (Q): -4.496 0.254 ----- -0.881 0.067 -0.609 RESID 20 (Y): 0.473 -0.000 ----- -0.607 -0.898 -0.981 RESID 21 (S): 9.427 -0.125 ----- -0.154 -0.783 -0.167 RESID 22 (P): ----- -0.332 ----- 1.623 -0.317 ----- RESID 23 (K): 1.777 0.171 ----- 0.728 -0.051 -0.255 RESID 24 (Y): 7.085 -0.478 ----- -3.522 0.104 0.887 RESID 25 (M): -1.455 -0.311 ----- 0.693 -0.825 0.946 RESID 26 (G): -1.093 ----- ----- -1.446 ----- 0.134 RESID 27 (H): -1.754 0.054 ----- -0.005 -0.204 -0.988 RESID 28 (Y): -1.829 -0.376 ----- 1.389 -1.841 0.443 RESID 29 (C): -0.142 1.099 ----- -6.883 9.451 -0.558 RESID 30 (K): -6.493 -0.659 ----- 2.811 1.602 0.163 RESID 31 (K): -2.372 0.157 ----- -0.350 0.655 -1.263 RESID 32 (A): 9.959 -0.114 ----- 1.511 -0.520 3.085 RESID 33 (C): -6.359 0.256 ----- -3.818 7.472 0.689 RESID 34 (G): 1.074 ----- ----- 1.038 ----- -0.647 RESID 35 (L): 0.039 -0.075 ----- -1.162 -0.821 1.345 DATA CS_STAT_INFO N RMS: 3.906 ppm Count: 33 Average Difference: -0.367 +/- 3.949 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 34 Average Difference: -0.065 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.265 ppm Count: 33 Average Difference: 0.109 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 4.139 ppm Count: 31 Average Difference: -1.528 +/- 3.910 ppm DATA CS_STAT_INFO HN RMS: 0.869 ppm Count: 33 Average Difference: -0.228 +/- 0.852 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (C): N 126.377 126.377 122.080 4.297 RESID 2 (C): CB 38.890 38.890 26.659 12.231 RESID 2 (C): H 9.029 9.029 8.398 0.631 RESID 3 (E): N 124.885 124.885 122.749 2.136 RESID 3 (E): HA 4.706 4.706 4.351 0.355 RESID 3 (E): CA 55.882 55.882 55.025 0.857 RESID 3 (E): CB 32.564 32.564 32.642 -0.078 RESID 3 (E): H 8.376 8.376 8.441 -0.065 RESID 4 (D): N 121.930 121.930 120.482 1.448 RESID 4 (D): HA 5.148 5.148 4.649 0.499 RESID 4 (D): CA 55.056 55.056 54.629 0.427 RESID 4 (D): CB 43.228 43.228 41.022 2.207 RESID 4 (D): H 8.876 8.876 8.714 0.162 RESID 5 (L): N 119.092 119.092 120.980 -1.888 RESID 5 (L): HA 4.700 4.700 4.419 0.281 RESID 5 (L): CA 54.430 54.430 55.131 -0.701 RESID 5 (L): CB 43.361 43.361 42.743 0.618 RESID 5 (L): H 9.373 9.373 8.201 1.172 RESID 6 (N): N 117.782 117.782 117.254 0.528 RESID 6 (N): HA 4.918 4.918 4.850 0.068 RESID 6 (N): CA 53.017 53.017 52.472 0.545 RESID 6 (N): CB 42.915 42.915 40.551 2.364 RESID 6 (N): H 7.398 7.398 7.557 -0.159 RESID 7 (A): N 130.815 130.815 126.498 4.317 RESID 7 (A): HA 4.152 4.152 4.012 0.140 RESID 7 (A): CA 54.108 54.108 54.275 -0.167 RESID 7 (A): CB 18.370 18.370 18.467 -0.097 RESID 7 (A): H 9.016 9.016 8.636 0.380 RESID 8 (H): N 114.507 114.507 114.612 -0.105 RESID 8 (H): HA 4.335 4.335 4.277 0.058 RESID 8 (H): CA 62.017 62.017 54.917 7.100 RESID 8 (H): CB 25.596 25.596 28.590 -2.994 RESID 8 (H): H 9.346 9.346 7.806 1.540 RESID 9 (C): N 116.419 116.419 119.415 -2.996 RESID 9 (C): HA 4.434 4.434 3.835 0.599 RESID 9 (C): CA 59.789 59.789 63.287 -3.498 RESID 9 (C): CB 36.932 36.932 26.709 10.223 RESID 9 (C): H 7.505 7.505 7.888 -0.383 RESID 10 (E): N 119.951 119.951 118.318 1.633 RESID 10 (E): HA 4.082 4.082 3.891 0.191 RESID 10 (E): CA 60.177 60.177 59.523 0.653 RESID 10 (E): CB 28.147 28.147 29.330 -1.183 RESID 10 (E): H 8.848 8.848 8.403 0.445 RESID 11 (M): N 121.293 121.293 118.424 2.869 RESID 11 (M): HA 4.107 4.107 4.170 -0.063 RESID 11 (M): CA 58.574 58.574 59.001 -0.427 RESID 11 (M): CB 31.841 31.841 32.175 -0.334 RESID 11 (M): H 7.920 7.920 7.744 0.176 RESID 12 (W): N 118.764 118.764 119.067 -0.303 RESID 12 (W): HA 4.245 4.245 3.690 0.555 RESID 12 (W): CA 58.110 58.110 56.866 1.244 RESID 12 (W): CB 28.680 28.680 27.673 1.007 RESID 12 (W): H 8.383 8.383 8.341 0.042 RESID 13 (Q): N 123.583 123.583 119.454 4.129 RESID 13 (Q): HA 4.235 4.235 4.130 0.105 RESID 13 (Q): CA 59.211 59.211 58.623 0.588 RESID 13 (Q): CB 26.889 26.889 27.857 -0.968 RESID 13 (Q): H 9.051 9.051 8.569 0.482 RESID 14 (Q): N 114.111 114.111 119.880 -5.769 RESID 14 (Q): HA 3.975 3.975 4.135 -0.160 RESID 14 (Q): CA 58.935 58.935 58.302 0.633 RESID 14 (Q): CB 27.999 27.999 28.325 -0.326 RESID 14 (Q): H 8.359 8.359 8.214 0.145 RESID 15 (L): N 117.658 117.658 118.401 -0.743 RESID 15 (L): HA 4.471 4.471 4.424 0.047 RESID 15 (L): CA 54.794 54.794 55.143 -0.349 RESID 15 (L): CB 43.107 43.107 42.460 0.647 RESID 15 (L): H 7.553 7.553 7.548 0.005 RESID 16 (G): N 106.380 106.380 104.775 1.605 RESID 16 (G): CA 46.260 46.260 45.349 0.910 RESID 16 (G): H 7.859 7.859 7.810 0.049 RESID 17 (H): N 116.016 116.016 119.648 -3.632 RESID 17 (H): HA 4.233 4.233 4.349 -0.116 RESID 17 (H): CA 58.912 58.912 60.172 -1.260 RESID 17 (H): CB 29.782 29.782 30.102 -0.320 RESID 17 (H): H 8.606 8.606 9.258 -0.652 RESID 18 (C): N 119.185 119.185 115.639 3.546 RESID 18 (C): HA 4.020 4.020 4.429 -0.409 RESID 18 (C): CA 59.405 59.405 61.584 -2.179 RESID 18 (C): CB 37.937 37.937 26.562 11.375 RESID 18 (C): H 9.681 9.681 8.553 1.128 RESID 19 (Q): N 114.091 114.091 118.640 -4.549 RESID 19 (Q): HA 4.284 4.284 4.004 0.280 RESID 19 (Q): CA 57.548 57.548 58.463 -0.915 RESID 19 (Q): CB 28.742 28.742 28.573 0.169 RESID 19 (Q): H 7.173 7.173 7.741 -0.568 RESID 20 (Y): N 116.340 116.340 115.447 0.893 RESID 20 (Y): HA 4.633 4.633 4.640 -0.007 RESID 20 (Y): CA 58.801 58.801 59.059 -0.258 RESID 20 (Y): CB 38.974 38.974 39.692 -0.718 RESID 20 (Y): H 7.442 7.442 8.284 -0.842 RESID 21 (S): N 123.873 123.873 114.344 9.529 RESID 21 (S): HA 4.933 4.933 5.111 -0.178 RESID 21 (S): CA 54.779 54.779 54.686 0.093 RESID 21 (S): CB 63.040 63.040 63.385 -0.345 RESID 21 (S): H 8.372 8.372 8.484 -0.112 RESID 22 (P): HA 4.243 4.243 4.560 -0.317 RESID 22 (P): CA 65.637 65.637 64.157 1.480 RESID 22 (P): CB 31.840 31.840 32.215 -0.375 RESID 23 (K): N 121.196 121.196 119.120 2.076 RESID 23 (K): HA 4.126 4.126 3.979 0.147 RESID 23 (K): CA 59.531 59.531 58.888 0.643 RESID 23 (K): CB 31.668 31.668 31.843 -0.175 RESID 23 (K): H 8.225 8.225 8.583 -0.358 RESID 24 (Y): N 120.716 120.716 114.134 6.582 RESID 24 (Y): HA 4.324 4.324 4.820 -0.496 RESID 24 (Y): CA 55.347 55.347 59.101 -3.754 RESID 24 (Y): CB 39.369 39.369 39.203 0.166 RESID 24 (Y): H 8.318 8.318 7.573 0.745 RESID 25 (M): N 117.494 117.494 119.958 -2.464 RESID 25 (M): HA 4.344 4.344 4.611 -0.267 RESID 25 (M): CA 56.843 56.843 56.355 0.488 RESID 25 (M): CB 31.620 31.620 32.143 -0.523 RESID 25 (M): H 8.636 8.636 7.999 0.637 RESID 26 (G): N 104.942 104.942 105.840 -0.898 RESID 26 (G): CA 45.915 45.915 47.546 -1.631 RESID 26 (G): H 8.290 8.290 8.124 0.166 RESID 27 (H): N 115.046 115.046 117.535 -2.489 RESID 27 (H): HA 4.566 4.566 4.564 0.002 RESID 27 (H): CA 56.626 56.626 56.944 -0.318 RESID 27 (H): CB 29.875 29.875 30.209 -0.334 RESID 27 (H): H 7.206 7.206 8.314 -1.108 RESID 28 (Y): N 114.431 114.431 116.279 -1.848 RESID 28 (Y): HA 4.311 4.311 4.639 -0.328 RESID 28 (Y): CA 61.449 61.449 60.266 1.183 RESID 28 (Y): CB 40.662 40.662 42.204 -1.542 RESID 28 (Y): H 8.199 8.199 7.704 0.495 RESID 29 (C): N 119.776 119.776 119.391 0.385 RESID 29 (C): HA 6.006 6.006 4.887 1.119 RESID 29 (C): CA 51.384 51.384 58.105 -6.721 RESID 29 (C): CB 37.055 37.055 27.674 9.381 RESID 29 (C): H 8.466 8.466 9.015 -0.549 RESID 30 (K): N 119.011 119.011 125.322 -6.311 RESID 30 (K): HA 3.594 3.594 4.255 -0.661 RESID 30 (K): CA 61.244 61.244 58.577 2.667 RESID 30 (K): CB 34.240 34.240 32.654 1.585 RESID 30 (K): H 8.872 8.872 8.702 0.170 RESID 31 (K): N 117.963 117.963 120.048 -2.085 RESID 31 (K): HA 4.028 4.028 3.898 0.130 RESID 31 (K): CA 58.969 58.969 59.234 -0.265 RESID 31 (K): CB 32.325 32.325 31.791 0.534 RESID 31 (K): H 7.183 7.183 8.443 -1.260 RESID 32 (A): N 129.495 129.495 118.647 10.848 RESID 32 (A): HA 4.114 4.114 4.281 -0.167 RESID 32 (A): CA 55.145 55.145 53.191 1.954 RESID 32 (A): CB 18.092 18.092 18.455 -0.363 RESID 32 (A): H 11.370 11.370 8.207 3.163 RESID 33 (C): N 109.017 109.017 115.797 -6.780 RESID 33 (C): HA 4.895 4.895 4.673 0.222 RESID 33 (C): CA 54.274 54.274 58.022 -3.748 RESID 33 (C): CB 37.793 37.793 30.063 7.730 RESID 33 (C): H 7.904 7.904 7.344 0.560 RESID 34 (G): N 110.854 110.854 109.284 1.570 RESID 34 (G): CA 47.128 47.128 45.959 1.169 RESID 34 (G): H 8.130 8.130 8.640 -0.510 RESID 35 (L): N 118.448 118.448 120.109 -1.661 RESID 35 (L): HA 4.498 4.498 4.255 0.243 RESID 35 (L): CA 54.259 54.259 56.238 -1.979 RESID 35 (L): CB 41.868 41.868 42.182 -0.314 RESID 35 (L): H 8.601 8.601 7.577 1.024 N HA C CA CB H RESID 3 (E): 2.136 0.355 ----- 0.857 -0.078 -0.065 RESID 4 (D): 1.448 0.499 ----- 0.427 2.207 0.162 RESID 5 (L): -1.888 0.281 ----- -0.701 0.618 1.172 RESID 6 (N): 0.528 0.068 ----- 0.545 2.364 -0.159 RESID 7 (A): 4.317 0.140 ----- -0.167 -0.097 0.380 RESID 8 (H): -0.105 0.058 ----- 7.100 -2.994 1.540 RESID 9 (C): -2.996 0.599 ----- -3.498 10.223 -0.383 RESID 10 (E): 1.633 0.191 ----- 0.653 -1.183 0.445 RESID 11 (M): 2.869 -0.063 ----- -0.427 -0.334 0.176 RESID 12 (W): -0.303 0.555 ----- 1.244 1.007 0.042 RESID 13 (Q): 4.129 0.105 ----- 0.588 -0.968 0.482 RESID 14 (Q): -5.769 -0.160 ----- 0.633 -0.326 0.145 RESID 15 (L): -0.743 0.047 ----- -0.349 0.647 0.005 RESID 16 (G): 1.605 ----- ----- 0.910 ----- 0.049 RESID 17 (H): -3.632 -0.116 ----- -1.260 -0.320 -0.652 RESID 18 (C): 3.546 -0.409 ----- -2.179 11.375 1.128 RESID 19 (Q): -4.549 0.280 ----- -0.915 0.169 -0.568 RESID 20 (Y): 0.893 -0.007 ----- -0.258 -0.718 -0.842 RESID 21 (S): 9.529 -0.178 ----- 0.093 -0.345 -0.112 RESID 22 (P): ----- -0.317 ----- 1.480 -0.375 ----- RESID 23 (K): 2.076 0.147 ----- 0.643 -0.175 -0.358 RESID 24 (Y): 6.582 -0.496 ----- -3.754 0.166 0.745 RESID 25 (M): -2.464 -0.267 ----- 0.488 -0.523 0.637 RESID 26 (G): -0.898 ----- ----- -1.631 ----- 0.166 RESID 27 (H): -2.489 0.002 ----- -0.318 -0.334 -1.108 RESID 28 (Y): -1.848 -0.328 ----- 1.183 -1.542 0.495 RESID 29 (C): 0.385 1.119 ----- -6.721 9.381 -0.549 RESID 30 (K): -6.311 -0.661 ----- 2.667 1.585 0.170 RESID 31 (K): -2.085 0.130 ----- -0.265 0.534 -1.260 RESID 32 (A): 10.848 -0.167 ----- 1.954 -0.363 3.163 RESID 33 (C): -6.780 0.222 ----- -3.748 7.730 0.560 RESID 34 (G): 1.570 ----- ----- 1.169 ----- -0.510 RESID 35 (L): -1.661 0.243 ----- -1.979 -0.314 1.024 DATA CS_STAT_INFO N RMS: 4.032 ppm Count: 33 Average Difference: -0.420 +/- 4.072 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 34 Average Difference: -0.085 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.284 ppm Count: 33 Average Difference: 0.168 +/- 2.313 ppm DATA CS_STAT_INFO CB RMS: 4.257 ppm Count: 31 Average Difference: -1.589 +/- 4.015 ppm DATA CS_STAT_INFO HN RMS: 0.850 ppm Count: 33 Average Difference: -0.205 +/- 0.838 ppm