For BMRB entry 19455: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 122.396 -45.896 RESID 3 (H): N 58.400 58.400 116.589 -58.189 RESID 4 (H): N 63.500 63.500 119.911 -56.411 RESID 5 (I): N 47.500 47.500 119.972 -72.472 RESID 6 (F): N 65.700 65.700 119.841 -54.141 RESID 7 (R): N 50.100 50.100 118.381 -68.281 RESID 8 (G): N 47.100 47.100 107.318 -60.218 RESID 10 (V): N 56.000 56.000 120.950 -64.950 RESID 11 (H): N 70.400 70.400 118.605 -48.205 RESID 12 (V): N 49.400 49.400 119.652 -70.252 RESID 13 (G): N 44.800 44.800 106.552 -61.752 RESID 14 (K): N 61.000 61.000 122.791 -61.791 RESID 15 (T): N 68.900 68.900 116.813 -47.913 RESID 16 (I): N 40.400 40.400 122.403 -82.003 RESID 17 (H): N 61.100 61.100 117.918 -56.818 RESID 18 (R): N 59.300 59.300 119.892 -60.592 RESID 19 (L): N 52.600 52.600 120.824 -68.224 RESID 20 (V): N 47.100 47.100 118.952 -71.852 RESID 21 (T): N 50.200 50.200 112.646 -62.446 N HA C CA CB H RESID 3 (H): -58.189 ----- ----- ----- ----- ----- RESID 4 (H): -56.411 ----- ----- ----- ----- ----- RESID 5 (I): -72.472 ----- ----- ----- ----- ----- RESID 6 (F): -54.141 ----- ----- ----- ----- ----- RESID 7 (R): -68.281 ----- ----- ----- ----- ----- RESID 8 (G): -60.218 ----- ----- ----- ----- ----- RESID 10 (V): -64.950 ----- ----- ----- ----- ----- RESID 11 (H): -48.205 ----- ----- ----- ----- ----- RESID 12 (V): -70.252 ----- ----- ----- ----- ----- RESID 13 (G): -61.752 ----- ----- ----- ----- ----- RESID 14 (K): -61.791 ----- ----- ----- ----- ----- RESID 15 (T): -47.913 ----- ----- ----- ----- ----- RESID 16 (I): -82.003 ----- ----- ----- ----- ----- RESID 17 (H): -56.818 ----- ----- ----- ----- ----- RESID 18 (R): -60.592 ----- ----- ----- ----- ----- RESID 19 (L): -68.224 ----- ----- ----- ----- ----- RESID 20 (V): -71.852 ----- ----- ----- ----- ----- RESID 21 (T): -62.446 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.362 ppm Count: 19 Average Difference: 61.706 +/- 9.274 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 120.132 -43.632 RESID 3 (H): N 58.400 58.400 117.247 -58.847 RESID 4 (H): N 63.500 63.500 118.412 -54.912 RESID 5 (I): N 47.500 47.500 120.424 -72.924 RESID 6 (F): N 65.700 65.700 120.040 -54.340 RESID 7 (R): N 50.100 50.100 118.242 -68.142 RESID 8 (G): N 47.100 47.100 107.804 -60.704 RESID 10 (V): N 56.000 56.000 120.698 -64.698 RESID 11 (H): N 70.400 70.400 118.540 -48.140 RESID 12 (V): N 49.400 49.400 119.154 -69.754 RESID 13 (G): N 44.800 44.800 106.318 -61.518 RESID 14 (K): N 61.000 61.000 123.094 -62.094 RESID 15 (T): N 68.900 68.900 115.873 -46.973 RESID 16 (I): N 40.400 40.400 121.851 -81.451 RESID 17 (H): N 61.100 61.100 119.703 -58.603 RESID 18 (R): N 59.300 59.300 118.897 -59.597 RESID 19 (L): N 52.600 52.600 120.875 -68.275 RESID 20 (V): N 47.100 47.100 119.194 -72.094 RESID 21 (T): N 50.200 50.200 109.493 -59.293 N HA C CA CB H RESID 3 (H): -58.847 ----- ----- ----- ----- ----- RESID 4 (H): -54.912 ----- ----- ----- ----- ----- RESID 5 (I): -72.924 ----- ----- ----- ----- ----- RESID 6 (F): -54.340 ----- ----- ----- ----- ----- RESID 7 (R): -68.142 ----- ----- ----- ----- ----- RESID 8 (G): -60.704 ----- ----- ----- ----- ----- RESID 10 (V): -64.698 ----- ----- ----- ----- ----- RESID 11 (H): -48.140 ----- ----- ----- ----- ----- RESID 12 (V): -69.754 ----- ----- ----- ----- ----- RESID 13 (G): -61.518 ----- ----- ----- ----- ----- RESID 14 (K): -62.094 ----- ----- ----- ----- ----- RESID 15 (T): -46.973 ----- ----- ----- ----- ----- RESID 16 (I): -81.451 ----- ----- ----- ----- ----- RESID 17 (H): -58.603 ----- ----- ----- ----- ----- RESID 18 (R): -59.597 ----- ----- ----- ----- ----- RESID 19 (L): -68.275 ----- ----- ----- ----- ----- RESID 20 (V): -72.094 ----- ----- ----- ----- ----- RESID 21 (T): -59.293 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.066 ppm Count: 19 Average Difference: 61.368 +/- 9.537 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 121.915 -45.415 RESID 3 (H): N 58.400 58.400 116.517 -58.117 RESID 4 (H): N 63.500 63.500 119.753 -56.253 RESID 5 (I): N 47.500 47.500 120.079 -72.579 RESID 6 (F): N 65.700 65.700 119.876 -54.176 RESID 7 (R): N 50.100 50.100 118.282 -68.182 RESID 8 (G): N 47.100 47.100 107.883 -60.783 RESID 10 (V): N 56.000 56.000 119.108 -63.108 RESID 11 (H): N 70.400 70.400 119.989 -49.589 RESID 12 (V): N 49.400 49.400 118.535 -69.135 RESID 13 (G): N 44.800 44.800 105.591 -60.791 RESID 14 (K): N 61.000 61.000 122.655 -61.655 RESID 15 (T): N 68.900 68.900 113.204 -44.304 RESID 16 (I): N 40.400 40.400 122.256 -81.856 RESID 17 (H): N 61.100 61.100 117.694 -56.594 RESID 18 (R): N 59.300 59.300 120.644 -61.344 RESID 19 (L): N 52.600 52.600 117.420 -64.820 RESID 20 (V): N 47.100 47.100 117.947 -70.847 RESID 21 (T): N 50.200 50.200 117.703 -67.503 N HA C CA CB H RESID 3 (H): -58.117 ----- ----- ----- ----- ----- RESID 4 (H): -56.253 ----- ----- ----- ----- ----- RESID 5 (I): -72.579 ----- ----- ----- ----- ----- RESID 6 (F): -54.176 ----- ----- ----- ----- ----- RESID 7 (R): -68.182 ----- ----- ----- ----- ----- RESID 8 (G): -60.783 ----- ----- ----- ----- ----- RESID 10 (V): -63.108 ----- ----- ----- ----- ----- RESID 11 (H): -49.589 ----- ----- ----- ----- ----- RESID 12 (V): -69.135 ----- ----- ----- ----- ----- RESID 13 (G): -60.791 ----- ----- ----- ----- ----- RESID 14 (K): -61.655 ----- ----- ----- ----- ----- RESID 15 (T): -44.304 ----- ----- ----- ----- ----- RESID 16 (I): -81.856 ----- ----- ----- ----- ----- RESID 17 (H): -56.594 ----- ----- ----- ----- ----- RESID 18 (R): -61.344 ----- ----- ----- ----- ----- RESID 19 (L): -64.820 ----- ----- ----- ----- ----- RESID 20 (V): -70.847 ----- ----- ----- ----- ----- RESID 21 (T): -67.503 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.102 ppm Count: 19 Average Difference: 61.424 +/- 9.402 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 120.126 -43.626 RESID 3 (H): N 58.400 58.400 117.193 -58.793 RESID 4 (H): N 63.500 63.500 118.252 -54.752 RESID 5 (I): N 47.500 47.500 119.925 -72.425 RESID 6 (F): N 65.700 65.700 120.524 -54.824 RESID 7 (R): N 50.100 50.100 119.717 -69.617 RESID 8 (G): N 47.100 47.100 106.955 -59.855 RESID 10 (V): N 56.000 56.000 120.126 -64.126 RESID 11 (H): N 70.400 70.400 119.277 -48.877 RESID 12 (V): N 49.400 49.400 118.889 -69.489 RESID 13 (G): N 44.800 44.800 106.219 -61.419 RESID 14 (K): N 61.000 61.000 122.478 -61.478 RESID 15 (T): N 68.900 68.900 113.354 -44.454 RESID 16 (I): N 40.400 40.400 122.906 -82.506 RESID 17 (H): N 61.100 61.100 119.992 -58.892 RESID 18 (R): N 59.300 59.300 117.717 -58.417 RESID 19 (L): N 52.600 52.600 119.277 -66.677 RESID 20 (V): N 47.100 47.100 116.397 -69.297 RESID 21 (T): N 50.200 50.200 113.522 -63.322 N HA C CA CB H RESID 3 (H): -58.793 ----- ----- ----- ----- ----- RESID 4 (H): -54.752 ----- ----- ----- ----- ----- RESID 5 (I): -72.425 ----- ----- ----- ----- ----- RESID 6 (F): -54.824 ----- ----- ----- ----- ----- RESID 7 (R): -69.617 ----- ----- ----- ----- ----- RESID 8 (G): -59.855 ----- ----- ----- ----- ----- RESID 10 (V): -64.126 ----- ----- ----- ----- ----- RESID 11 (H): -48.877 ----- ----- ----- ----- ----- RESID 12 (V): -69.489 ----- ----- ----- ----- ----- RESID 13 (G): -61.419 ----- ----- ----- ----- ----- RESID 14 (K): -61.478 ----- ----- ----- ----- ----- RESID 15 (T): -44.454 ----- ----- ----- ----- ----- RESID 16 (I): -82.506 ----- ----- ----- ----- ----- RESID 17 (H): -58.892 ----- ----- ----- ----- ----- RESID 18 (R): -58.417 ----- ----- ----- ----- ----- RESID 19 (L): -66.677 ----- ----- ----- ----- ----- RESID 20 (V): -69.297 ----- ----- ----- ----- ----- RESID 21 (T): -63.322 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 61.917 ppm Count: 19 Average Difference: 61.202 +/- 9.639 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 119.890 -43.390 RESID 3 (H): N 58.400 58.400 117.294 -58.894 RESID 4 (H): N 63.500 63.500 118.317 -54.817 RESID 5 (I): N 47.500 47.500 120.399 -72.899 RESID 6 (F): N 65.700 65.700 120.480 -54.780 RESID 7 (R): N 50.100 50.100 119.968 -69.868 RESID 8 (G): N 47.100 47.100 107.248 -60.148 RESID 10 (V): N 56.000 56.000 119.462 -63.462 RESID 11 (H): N 70.400 70.400 119.436 -49.036 RESID 12 (V): N 49.400 49.400 119.431 -70.031 RESID 13 (G): N 44.800 44.800 105.756 -60.956 RESID 14 (K): N 61.000 61.000 122.563 -61.563 RESID 15 (T): N 68.900 68.900 113.497 -44.597 RESID 16 (I): N 40.400 40.400 122.921 -82.521 RESID 17 (H): N 61.100 61.100 119.138 -58.038 RESID 18 (R): N 59.300 59.300 119.397 -60.097 RESID 19 (L): N 52.600 52.600 118.048 -65.448 RESID 20 (V): N 47.100 47.100 120.036 -72.936 RESID 21 (T): N 50.200 50.200 113.814 -63.614 N HA C CA CB H RESID 3 (H): -58.894 ----- ----- ----- ----- ----- RESID 4 (H): -54.817 ----- ----- ----- ----- ----- RESID 5 (I): -72.899 ----- ----- ----- ----- ----- RESID 6 (F): -54.780 ----- ----- ----- ----- ----- RESID 7 (R): -69.868 ----- ----- ----- ----- ----- RESID 8 (G): -60.148 ----- ----- ----- ----- ----- RESID 10 (V): -63.462 ----- ----- ----- ----- ----- RESID 11 (H): -49.036 ----- ----- ----- ----- ----- RESID 12 (V): -70.031 ----- ----- ----- ----- ----- RESID 13 (G): -60.956 ----- ----- ----- ----- ----- RESID 14 (K): -61.563 ----- ----- ----- ----- ----- RESID 15 (T): -44.597 ----- ----- ----- ----- ----- RESID 16 (I): -82.521 ----- ----- ----- ----- ----- RESID 17 (H): -58.038 ----- ----- ----- ----- ----- RESID 18 (R): -60.097 ----- ----- ----- ----- ----- RESID 19 (L): -65.448 ----- ----- ----- ----- ----- RESID 20 (V): -72.936 ----- ----- ----- ----- ----- RESID 21 (T): -63.614 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.172 ppm Count: 19 Average Difference: 61.426 +/- 9.863 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 119.358 -42.858 RESID 3 (H): N 58.400 58.400 117.912 -59.512 RESID 4 (H): N 63.500 63.500 117.669 -54.169 RESID 5 (I): N 47.500 47.500 120.150 -72.650 RESID 6 (F): N 65.700 65.700 118.942 -53.242 RESID 7 (R): N 50.100 50.100 119.921 -69.821 RESID 8 (G): N 47.100 47.100 106.819 -59.719 RESID 10 (V): N 56.000 56.000 120.698 -64.698 RESID 11 (H): N 70.400 70.400 118.939 -48.539 RESID 12 (V): N 49.400 49.400 120.419 -71.019 RESID 13 (G): N 44.800 44.800 106.425 -61.625 RESID 14 (K): N 61.000 61.000 122.677 -61.677 RESID 15 (T): N 68.900 68.900 113.657 -44.757 RESID 16 (I): N 40.400 40.400 123.120 -82.720 RESID 17 (H): N 61.100 61.100 118.460 -57.360 RESID 18 (R): N 59.300 59.300 119.864 -60.564 RESID 19 (L): N 52.600 52.600 121.583 -68.983 RESID 20 (V): N 47.100 47.100 116.616 -69.516 RESID 21 (T): N 50.200 50.200 114.508 -64.308 N HA C CA CB H RESID 3 (H): -59.512 ----- ----- ----- ----- ----- RESID 4 (H): -54.169 ----- ----- ----- ----- ----- RESID 5 (I): -72.650 ----- ----- ----- ----- ----- RESID 6 (F): -53.242 ----- ----- ----- ----- ----- RESID 7 (R): -69.821 ----- ----- ----- ----- ----- RESID 8 (G): -59.719 ----- ----- ----- ----- ----- RESID 10 (V): -64.698 ----- ----- ----- ----- ----- RESID 11 (H): -48.539 ----- ----- ----- ----- ----- RESID 12 (V): -71.019 ----- ----- ----- ----- ----- RESID 13 (G): -61.625 ----- ----- ----- ----- ----- RESID 14 (K): -61.677 ----- ----- ----- ----- ----- RESID 15 (T): -44.757 ----- ----- ----- ----- ----- RESID 16 (I): -82.720 ----- ----- ----- ----- ----- RESID 17 (H): -57.360 ----- ----- ----- ----- ----- RESID 18 (R): -60.564 ----- ----- ----- ----- ----- RESID 19 (L): -68.983 ----- ----- ----- ----- ----- RESID 20 (V): -69.516 ----- ----- ----- ----- ----- RESID 21 (T): -64.308 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.232 ppm Count: 19 Average Difference: 61.460 +/- 10.044 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 120.905 -44.405 RESID 3 (H): N 58.400 58.400 115.520 -57.120 RESID 4 (H): N 63.500 63.500 118.822 -55.322 RESID 5 (I): N 47.500 47.500 119.242 -71.742 RESID 6 (F): N 65.700 65.700 120.025 -54.325 RESID 7 (R): N 50.100 50.100 119.606 -69.506 RESID 8 (G): N 47.100 47.100 106.798 -59.698 RESID 10 (V): N 56.000 56.000 120.342 -64.342 RESID 11 (H): N 70.400 70.400 119.551 -49.151 RESID 12 (V): N 49.400 49.400 118.732 -69.332 RESID 13 (G): N 44.800 44.800 106.901 -62.101 RESID 14 (K): N 61.000 61.000 122.818 -61.818 RESID 15 (T): N 68.900 68.900 116.428 -47.528 RESID 16 (I): N 40.400 40.400 122.320 -81.920 RESID 17 (H): N 61.100 61.100 119.177 -58.077 RESID 18 (R): N 59.300 59.300 119.926 -60.626 RESID 19 (L): N 52.600 52.600 120.735 -68.135 RESID 20 (V): N 47.100 47.100 116.957 -69.857 RESID 21 (T): N 50.200 50.200 110.548 -60.348 N HA C CA CB H RESID 3 (H): -57.120 ----- ----- ----- ----- ----- RESID 4 (H): -55.322 ----- ----- ----- ----- ----- RESID 5 (I): -71.742 ----- ----- ----- ----- ----- RESID 6 (F): -54.325 ----- ----- ----- ----- ----- RESID 7 (R): -69.506 ----- ----- ----- ----- ----- RESID 8 (G): -59.698 ----- ----- ----- ----- ----- RESID 10 (V): -64.342 ----- ----- ----- ----- ----- RESID 11 (H): -49.151 ----- ----- ----- ----- ----- RESID 12 (V): -69.332 ----- ----- ----- ----- ----- RESID 13 (G): -62.101 ----- ----- ----- ----- ----- RESID 14 (K): -61.818 ----- ----- ----- ----- ----- RESID 15 (T): -47.528 ----- ----- ----- ----- ----- RESID 16 (I): -81.920 ----- ----- ----- ----- ----- RESID 17 (H): -58.077 ----- ----- ----- ----- ----- RESID 18 (R): -60.626 ----- ----- ----- ----- ----- RESID 19 (L): -68.135 ----- ----- ----- ----- ----- RESID 20 (V): -69.857 ----- ----- ----- ----- ----- RESID 21 (T): -60.348 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 61.989 ppm Count: 19 Average Difference: 61.334 +/- 9.235 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 122.054 -45.554 RESID 3 (H): N 58.400 58.400 118.039 -59.639 RESID 4 (H): N 63.500 63.500 118.007 -54.507 RESID 5 (I): N 47.500 47.500 120.135 -72.635 RESID 6 (F): N 65.700 65.700 119.997 -54.297 RESID 7 (R): N 50.100 50.100 118.773 -68.673 RESID 8 (G): N 47.100 47.100 108.200 -61.100 RESID 10 (V): N 56.000 56.000 119.531 -63.531 RESID 11 (H): N 70.400 70.400 118.930 -48.530 RESID 12 (V): N 49.400 49.400 119.676 -70.276 RESID 13 (G): N 44.800 44.800 105.982 -61.182 RESID 14 (K): N 61.000 61.000 122.649 -61.649 RESID 15 (T): N 68.900 68.900 116.217 -47.317 RESID 16 (I): N 40.400 40.400 121.548 -81.148 RESID 17 (H): N 61.100 61.100 118.384 -57.284 RESID 18 (R): N 59.300 59.300 120.392 -61.092 RESID 19 (L): N 52.600 52.600 120.741 -68.141 RESID 20 (V): N 47.100 47.100 116.650 -69.550 RESID 21 (T): N 50.200 50.200 115.409 -65.209 N HA C CA CB H RESID 3 (H): -59.639 ----- ----- ----- ----- ----- RESID 4 (H): -54.507 ----- ----- ----- ----- ----- RESID 5 (I): -72.635 ----- ----- ----- ----- ----- RESID 6 (F): -54.297 ----- ----- ----- ----- ----- RESID 7 (R): -68.673 ----- ----- ----- ----- ----- RESID 8 (G): -61.100 ----- ----- ----- ----- ----- RESID 10 (V): -63.531 ----- ----- ----- ----- ----- RESID 11 (H): -48.530 ----- ----- ----- ----- ----- RESID 12 (V): -70.276 ----- ----- ----- ----- ----- RESID 13 (G): -61.182 ----- ----- ----- ----- ----- RESID 14 (K): -61.649 ----- ----- ----- ----- ----- RESID 15 (T): -47.317 ----- ----- ----- ----- ----- RESID 16 (I): -81.148 ----- ----- ----- ----- ----- RESID 17 (H): -57.284 ----- ----- ----- ----- ----- RESID 18 (R): -61.092 ----- ----- ----- ----- ----- RESID 19 (L): -68.141 ----- ----- ----- ----- ----- RESID 20 (V): -69.550 ----- ----- ----- ----- ----- RESID 21 (T): -65.209 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.290 ppm Count: 19 Average Difference: 61.648 +/- 9.162 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 121.882 -45.382 RESID 3 (H): N 58.400 58.400 118.091 -59.691 RESID 4 (H): N 63.500 63.500 119.404 -55.904 RESID 5 (I): N 47.500 47.500 119.796 -72.296 RESID 6 (F): N 65.700 65.700 120.194 -54.494 RESID 7 (R): N 50.100 50.100 119.306 -69.206 RESID 8 (G): N 47.100 47.100 106.486 -59.386 RESID 10 (V): N 56.000 56.000 120.822 -64.822 RESID 11 (H): N 70.400 70.400 118.489 -48.089 RESID 12 (V): N 49.400 49.400 119.581 -70.181 RESID 13 (G): N 44.800 44.800 106.629 -61.829 RESID 14 (K): N 61.000 61.000 122.531 -61.531 RESID 15 (T): N 68.900 68.900 116.273 -47.373 RESID 16 (I): N 40.400 40.400 122.198 -81.798 RESID 17 (H): N 61.100 61.100 118.423 -57.323 RESID 18 (R): N 59.300 59.300 119.838 -60.538 RESID 19 (L): N 52.600 52.600 121.938 -69.338 RESID 20 (V): N 47.100 47.100 120.755 -73.655 RESID 21 (T): N 50.200 50.200 109.843 -59.643 N HA C CA CB H RESID 3 (H): -59.691 ----- ----- ----- ----- ----- RESID 4 (H): -55.904 ----- ----- ----- ----- ----- RESID 5 (I): -72.296 ----- ----- ----- ----- ----- RESID 6 (F): -54.494 ----- ----- ----- ----- ----- RESID 7 (R): -69.206 ----- ----- ----- ----- ----- RESID 8 (G): -59.386 ----- ----- ----- ----- ----- RESID 10 (V): -64.822 ----- ----- ----- ----- ----- RESID 11 (H): -48.089 ----- ----- ----- ----- ----- RESID 12 (V): -70.181 ----- ----- ----- ----- ----- RESID 13 (G): -61.829 ----- ----- ----- ----- ----- RESID 14 (K): -61.531 ----- ----- ----- ----- ----- RESID 15 (T): -47.373 ----- ----- ----- ----- ----- RESID 16 (I): -81.798 ----- ----- ----- ----- ----- RESID 17 (H): -57.323 ----- ----- ----- ----- ----- RESID 18 (R): -60.538 ----- ----- ----- ----- ----- RESID 19 (L): -69.338 ----- ----- ----- ----- ----- RESID 20 (V): -73.655 ----- ----- ----- ----- ----- RESID 21 (T): -59.643 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.401 ppm Count: 19 Average Difference: 61.709 +/- 9.522 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 76.500 76.500 120.467 -43.967 RESID 3 (H): N 58.400 58.400 117.232 -58.832 RESID 4 (H): N 63.500 63.500 119.650 -56.150 RESID 5 (I): N 47.500 47.500 120.258 -72.758 RESID 6 (F): N 65.700 65.700 119.977 -54.277 RESID 7 (R): N 50.100 50.100 119.723 -69.623 RESID 8 (G): N 47.100 47.100 106.899 -59.799 RESID 10 (V): N 56.000 56.000 119.302 -63.302 RESID 11 (H): N 70.400 70.400 119.093 -48.693 RESID 12 (V): N 49.400 49.400 118.522 -69.122 RESID 13 (G): N 44.800 44.800 106.550 -61.750 RESID 14 (K): N 61.000 61.000 122.565 -61.565 RESID 15 (T): N 68.900 68.900 115.370 -46.470 RESID 16 (I): N 40.400 40.400 122.903 -82.503 RESID 17 (H): N 61.100 61.100 120.014 -58.914 RESID 18 (R): N 59.300 59.300 119.640 -60.340 RESID 19 (L): N 52.600 52.600 120.410 -67.810 RESID 20 (V): N 47.100 47.100 119.829 -72.729 RESID 21 (T): N 50.200 50.200 114.132 -63.932 N HA C CA CB H RESID 3 (H): -58.832 ----- ----- ----- ----- ----- RESID 4 (H): -56.150 ----- ----- ----- ----- ----- RESID 5 (I): -72.758 ----- ----- ----- ----- ----- RESID 6 (F): -54.277 ----- ----- ----- ----- ----- RESID 7 (R): -69.623 ----- ----- ----- ----- ----- RESID 8 (G): -59.799 ----- ----- ----- ----- ----- RESID 10 (V): -63.302 ----- ----- ----- ----- ----- RESID 11 (H): -48.693 ----- ----- ----- ----- ----- RESID 12 (V): -69.122 ----- ----- ----- ----- ----- RESID 13 (G): -61.750 ----- ----- ----- ----- ----- RESID 14 (K): -61.565 ----- ----- ----- ----- ----- RESID 15 (T): -46.470 ----- ----- ----- ----- ----- RESID 16 (I): -82.503 ----- ----- ----- ----- ----- RESID 17 (H): -58.914 ----- ----- ----- ----- ----- RESID 18 (R): -60.340 ----- ----- ----- ----- ----- RESID 19 (L): -67.810 ----- ----- ----- ----- ----- RESID 20 (V): -72.729 ----- ----- ----- ----- ----- RESID 21 (T): -63.932 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 62.417 ppm Count: 19 Average Difference: 61.712 +/- 9.610 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm