For BMRB entry 19457: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 82.000 82.000 121.024 -39.024 RESID 3 (H): N 62.500 62.500 117.751 -55.251 RESID 4 (H): N 71.500 71.500 117.965 -46.465 RESID 5 (I): N 51.300 51.300 119.744 -68.444 RESID 6 (F): N 67.400 67.400 120.366 -52.966 RESID 7 (R): N 41.500 41.500 118.738 -77.238 RESID 8 (G): N 47.100 47.100 107.971 -60.871 RESID 9 (I): N 51.800 51.800 122.780 -70.980 RESID 10 (V): N 44.200 44.200 119.483 -75.283 RESID 11 (H): N 61.500 61.500 120.434 -58.934 RESID 12 (A): N 51.400 51.400 119.481 -68.081 RESID 13 (G): N 54.600 54.600 107.030 -52.430 RESID 14 (R): N 50.300 50.300 121.924 -71.624 RESID 15 (S): N 65.600 65.600 115.477 -49.877 RESID 16 (I): N 36.500 36.500 121.636 -85.136 RESID 17 (G): N 41.800 41.800 107.122 -65.322 RESID 18 (R): N 57.800 57.800 122.844 -65.044 RESID 19 (F): N 58.600 58.600 117.982 -59.382 RESID 20 (L): N 50.000 50.000 119.119 -69.119 RESID 21 (T): N 41.100 41.100 113.049 -71.949 N HA C CA CB H RESID 3 (H): -55.251 ----- ----- ----- ----- ----- RESID 4 (H): -46.465 ----- ----- ----- ----- ----- RESID 5 (I): -68.444 ----- ----- ----- ----- ----- RESID 6 (F): -52.966 ----- ----- ----- ----- ----- RESID 7 (R): -77.238 ----- ----- ----- ----- ----- RESID 8 (G): -60.871 ----- ----- ----- ----- ----- RESID 9 (I): -70.980 ----- ----- ----- ----- ----- RESID 10 (V): -75.283 ----- ----- ----- ----- ----- RESID 11 (H): -58.934 ----- ----- ----- ----- ----- RESID 12 (A): -68.081 ----- ----- ----- ----- ----- RESID 13 (G): -52.430 ----- ----- ----- ----- ----- RESID 14 (R): -71.624 ----- ----- ----- ----- ----- RESID 15 (S): -49.877 ----- ----- ----- ----- ----- RESID 16 (I): -85.136 ----- ----- ----- ----- ----- RESID 17 (G): -65.322 ----- ----- ----- ----- ----- RESID 18 (R): -65.044 ----- ----- ----- ----- ----- RESID 19 (F): -59.382 ----- ----- ----- ----- ----- RESID 20 (L): -69.119 ----- ----- ----- ----- ----- RESID 21 (T): -71.949 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.149 ppm Count: 20 Average Difference: 63.171 +/- 11.449 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 (I): N 82.000 82.000 120.451 -38.451 RESID 3 (H): N 62.500 62.500 117.938 -55.438 RESID 4 (H): N 71.500 71.500 118.296 -46.796 RESID 5 (I): N 51.300 51.300 119.501 -68.201 RESID 6 (F): N 67.400 67.400 118.760 -51.360 RESID 7 (R): N 41.500 41.500 120.308 -78.808 RESID 8 (G): N 47.100 47.100 106.949 -59.849 RESID 9 (I): N 51.800 51.800 122.567 -70.767 RESID 10 (V): N 44.200 44.200 120.210 -76.010 RESID 11 (H): N 61.500 61.500 118.950 -57.450 RESID 12 (A): N 51.400 51.400 120.775 -69.375 RESID 13 (G): N 54.600 54.600 106.606 -52.006 RESID 14 (R): N 50.300 50.300 122.507 -72.207 RESID 15 (S): N 65.600 65.600 115.799 -50.199 RESID 16 (I): N 36.500 36.500 121.820 -85.320 RESID 17 (G): N 41.800 41.800 107.286 -65.486 RESID 18 (R): N 57.800 57.800 123.273 -65.473 RESID 19 (F): N 58.600 58.600 120.946 -62.346 RESID 20 (L): N 50.000 50.000 118.994 -68.994 RESID 21 (T): N 41.100 41.100 113.917 -72.817 N HA C CA CB H RESID 3 (H): -55.438 ----- ----- ----- ----- ----- RESID 4 (H): -46.796 ----- ----- ----- ----- ----- RESID 5 (I): -68.201 ----- ----- ----- ----- ----- RESID 6 (F): -51.360 ----- ----- ----- ----- ----- RESID 7 (R): -78.808 ----- ----- ----- ----- ----- RESID 8 (G): -59.849 ----- ----- ----- ----- ----- RESID 9 (I): -70.767 ----- ----- ----- ----- ----- RESID 10 (V): -76.010 ----- ----- ----- ----- ----- RESID 11 (H): -57.450 ----- ----- ----- ----- ----- RESID 12 (A): -69.375 ----- ----- ----- ----- ----- RESID 13 (G): -52.006 ----- ----- ----- ----- ----- RESID 14 (R): -72.207 ----- ----- ----- ----- ----- RESID 15 (S): -50.199 ----- ----- ----- ----- ----- RESID 16 (I): -85.320 ----- ----- ----- ----- ----- RESID 17 (G): -65.486 ----- ----- ----- ----- ----- RESID 18 (R): -65.473 ----- ----- ----- ----- ----- RESID 19 (F): -62.346 ----- ----- ----- ----- ----- RESID 20 (L): -68.994 ----- ----- ----- ----- ----- RESID 21 (T): -72.817 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.407 ppm Count: 20 Average Difference: 63.368 +/- 11.823 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 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 (I): N 82.000 82.000 122.263 -40.263 RESID 3 (H): N 62.500 62.500 116.492 -53.992 RESID 4 (H): N 71.500 71.500 120.011 -48.511 RESID 5 (I): N 51.300 51.300 118.969 -67.669 RESID 6 (F): N 67.400 67.400 118.541 -51.141 RESID 7 (R): N 41.500 41.500 119.053 -77.553 RESID 8 (G): N 47.100 47.100 107.803 -60.703 RESID 9 (I): N 51.800 51.800 121.846 -70.046 RESID 10 (V): N 44.200 44.200 120.468 -76.268 RESID 11 (H): N 61.500 61.500 118.645 -57.145 RESID 12 (A): N 51.400 51.400 121.452 -70.052 RESID 13 (G): N 54.600 54.600 106.485 -51.885 RESID 14 (R): N 50.300 50.300 122.821 -72.521 RESID 15 (S): N 65.600 65.600 115.201 -49.601 RESID 16 (I): N 36.500 36.500 122.911 -86.411 RESID 17 (G): N 41.800 41.800 107.089 -65.289 RESID 18 (R): N 57.800 57.800 122.725 -64.925 RESID 19 (F): N 58.600 58.600 116.747 -58.147 RESID 20 (L): N 50.000 50.000 118.802 -68.802 RESID 21 (T): N 41.100 41.100 114.232 -73.132 N HA C CA CB H RESID 3 (H): -53.992 ----- ----- ----- ----- ----- RESID 4 (H): -48.511 ----- ----- ----- ----- ----- RESID 5 (I): -67.669 ----- ----- ----- ----- ----- RESID 6 (F): -51.141 ----- ----- ----- ----- ----- RESID 7 (R): -77.553 ----- ----- ----- ----- ----- RESID 8 (G): -60.703 ----- ----- ----- ----- ----- RESID 9 (I): -70.046 ----- ----- ----- ----- ----- RESID 10 (V): -76.268 ----- ----- ----- ----- ----- RESID 11 (H): -57.145 ----- ----- ----- ----- ----- RESID 12 (A): -70.052 ----- ----- ----- ----- ----- RESID 13 (G): -51.885 ----- ----- ----- ----- ----- RESID 14 (R): -72.521 ----- ----- ----- ----- ----- RESID 15 (S): -49.601 ----- ----- ----- ----- ----- RESID 16 (I): -86.411 ----- ----- ----- ----- ----- RESID 17 (G): -65.289 ----- ----- ----- ----- ----- RESID 18 (R): -64.925 ----- ----- ----- ----- ----- RESID 19 (F): -58.147 ----- ----- ----- ----- ----- RESID 20 (L): -68.802 ----- ----- ----- ----- ----- RESID 21 (T): -73.132 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.226 ppm Count: 20 Average Difference: 63.203 +/- 11.714 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 (I): N 82.000 82.000 118.555 -36.555 RESID 3 (H): N 62.500 62.500 117.958 -55.458 RESID 4 (H): N 71.500 71.500 118.099 -46.599 RESID 5 (I): N 51.300 51.300 119.158 -67.858 RESID 6 (F): N 67.400 67.400 118.713 -51.313 RESID 7 (R): N 41.500 41.500 120.263 -78.763 RESID 8 (G): N 47.100 47.100 107.346 -60.246 RESID 9 (I): N 51.800 51.800 123.016 -71.216 RESID 10 (V): N 44.200 44.200 119.629 -75.429 RESID 11 (H): N 61.500 61.500 119.642 -58.142 RESID 12 (A): N 51.400 51.400 120.213 -68.813 RESID 13 (G): N 54.600 54.600 104.688 -50.088 RESID 14 (R): N 50.300 50.300 122.047 -71.747 RESID 15 (S): N 65.600 65.600 115.599 -49.999 RESID 16 (I): N 36.500 36.500 122.115 -85.615 RESID 17 (G): N 41.800 41.800 107.183 -65.383 RESID 18 (R): N 57.800 57.800 122.759 -64.959 RESID 19 (F): N 58.600 58.600 118.810 -60.210 RESID 20 (L): N 50.000 50.000 119.416 -69.416 RESID 21 (T): N 41.100 41.100 114.722 -73.622 N HA C CA CB H RESID 3 (H): -55.458 ----- ----- ----- ----- ----- RESID 4 (H): -46.599 ----- ----- ----- ----- ----- RESID 5 (I): -67.858 ----- ----- ----- ----- ----- RESID 6 (F): -51.313 ----- ----- ----- ----- ----- RESID 7 (R): -78.763 ----- ----- ----- ----- ----- RESID 8 (G): -60.246 ----- ----- ----- ----- ----- RESID 9 (I): -71.216 ----- ----- ----- ----- ----- RESID 10 (V): -75.429 ----- ----- ----- ----- ----- RESID 11 (H): -58.142 ----- ----- ----- ----- ----- RESID 12 (A): -68.813 ----- ----- ----- ----- ----- RESID 13 (G): -50.088 ----- ----- ----- ----- ----- RESID 14 (R): -71.747 ----- ----- ----- ----- ----- RESID 15 (S): -49.999 ----- ----- ----- ----- ----- RESID 16 (I): -85.615 ----- ----- ----- ----- ----- RESID 17 (G): -65.383 ----- ----- ----- ----- ----- RESID 18 (R): -64.959 ----- ----- ----- ----- ----- RESID 19 (F): -60.210 ----- ----- ----- ----- ----- RESID 20 (L): -69.416 ----- ----- ----- ----- ----- RESID 21 (T): -73.622 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.178 ppm Count: 20 Average Difference: 63.072 +/- 12.174 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 (I): N 82.000 82.000 120.710 -38.710 RESID 3 (H): N 62.500 62.500 116.115 -53.615 RESID 4 (H): N 71.500 71.500 119.546 -48.046 RESID 5 (I): N 51.300 51.300 119.601 -68.301 RESID 6 (F): N 67.400 67.400 119.220 -51.820 RESID 7 (R): N 41.500 41.500 119.063 -77.563 RESID 8 (G): N 47.100 47.100 108.391 -61.291 RESID 9 (I): N 51.800 51.800 122.646 -70.846 RESID 10 (V): N 44.200 44.200 119.807 -75.607 RESID 11 (H): N 61.500 61.500 120.080 -58.580 RESID 12 (A): N 51.400 51.400 120.145 -68.745 RESID 13 (G): N 54.600 54.600 107.155 -52.555 RESID 14 (R): N 50.300 50.300 122.922 -72.622 RESID 15 (S): N 65.600 65.600 114.609 -49.009 RESID 16 (I): N 36.500 36.500 123.136 -86.636 RESID 17 (G): N 41.800 41.800 106.501 -64.701 RESID 18 (R): N 57.800 57.800 123.136 -65.336 RESID 19 (F): N 58.600 58.600 119.876 -61.276 RESID 20 (L): N 50.000 50.000 117.833 -67.833 RESID 21 (T): N 41.100 41.100 110.331 -69.231 N HA C CA CB H RESID 3 (H): -53.615 ----- ----- ----- ----- ----- RESID 4 (H): -48.046 ----- ----- ----- ----- ----- RESID 5 (I): -68.301 ----- ----- ----- ----- ----- RESID 6 (F): -51.820 ----- ----- ----- ----- ----- RESID 7 (R): -77.563 ----- ----- ----- ----- ----- RESID 8 (G): -61.291 ----- ----- ----- ----- ----- RESID 9 (I): -70.846 ----- ----- ----- ----- ----- RESID 10 (V): -75.607 ----- ----- ----- ----- ----- RESID 11 (H): -58.580 ----- ----- ----- ----- ----- RESID 12 (A): -68.745 ----- ----- ----- ----- ----- RESID 13 (G): -52.555 ----- ----- ----- ----- ----- RESID 14 (R): -72.622 ----- ----- ----- ----- ----- RESID 15 (S): -49.009 ----- ----- ----- ----- ----- RESID 16 (I): -86.636 ----- ----- ----- ----- ----- RESID 17 (G): -64.701 ----- ----- ----- ----- ----- RESID 18 (R): -65.336 ----- ----- ----- ----- ----- RESID 19 (F): -61.276 ----- ----- ----- ----- ----- RESID 20 (L): -67.833 ----- ----- ----- ----- ----- RESID 21 (T): -69.231 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.127 ppm Count: 20 Average Difference: 63.116 +/- 11.635 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 (I): N 82.000 82.000 121.204 -39.204 RESID 3 (H): N 62.500 62.500 116.333 -53.833 RESID 4 (H): N 71.500 71.500 119.996 -48.496 RESID 5 (I): N 51.300 51.300 119.063 -67.763 RESID 6 (F): N 67.400 67.400 118.878 -51.478 RESID 7 (R): N 41.500 41.500 119.999 -78.499 RESID 8 (G): N 47.100 47.100 107.043 -59.943 RESID 9 (I): N 51.800 51.800 122.652 -70.852 RESID 10 (V): N 44.200 44.200 119.910 -75.710 RESID 11 (H): N 61.500 61.500 119.817 -58.317 RESID 12 (A): N 51.400 51.400 119.580 -68.180 RESID 13 (G): N 54.600 54.600 106.252 -51.652 RESID 14 (R): N 50.300 50.300 122.290 -71.990 RESID 15 (S): N 65.600 65.600 115.399 -49.799 RESID 16 (I): N 36.500 36.500 121.913 -85.413 RESID 17 (G): N 41.800 41.800 107.467 -65.667 RESID 18 (R): N 57.800 57.800 122.808 -65.008 RESID 19 (F): N 58.600 58.600 117.970 -59.370 RESID 20 (L): N 50.000 50.000 118.741 -68.741 RESID 21 (T): N 41.100 41.100 113.585 -72.485 N HA C CA CB H RESID 3 (H): -53.833 ----- ----- ----- ----- ----- RESID 4 (H): -48.496 ----- ----- ----- ----- ----- RESID 5 (I): -67.763 ----- ----- ----- ----- ----- RESID 6 (F): -51.478 ----- ----- ----- ----- ----- RESID 7 (R): -78.499 ----- ----- ----- ----- ----- RESID 8 (G): -59.943 ----- ----- ----- ----- ----- RESID 9 (I): -70.852 ----- ----- ----- ----- ----- RESID 10 (V): -75.710 ----- ----- ----- ----- ----- RESID 11 (H): -58.317 ----- ----- ----- ----- ----- RESID 12 (A): -68.180 ----- ----- ----- ----- ----- RESID 13 (G): -51.652 ----- ----- ----- ----- ----- RESID 14 (R): -71.990 ----- ----- ----- ----- ----- RESID 15 (S): -49.799 ----- ----- ----- ----- ----- RESID 16 (I): -85.413 ----- ----- ----- ----- ----- RESID 17 (G): -65.667 ----- ----- ----- ----- ----- RESID 18 (R): -65.008 ----- ----- ----- ----- ----- RESID 19 (F): -59.370 ----- ----- ----- ----- ----- RESID 20 (L): -68.741 ----- ----- ----- ----- ----- RESID 21 (T): -72.485 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.130 ppm Count: 20 Average Difference: 63.120 +/- 11.632 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 (I): N 82.000 82.000 117.866 -35.866 RESID 3 (H): N 62.500 62.500 118.508 -56.008 RESID 4 (H): N 71.500 71.500 118.481 -46.981 RESID 5 (I): N 51.300 51.300 119.055 -67.755 RESID 6 (F): N 67.400 67.400 121.100 -53.700 RESID 7 (R): N 41.500 41.500 118.540 -77.040 RESID 8 (G): N 47.100 47.100 107.751 -60.651 RESID 9 (I): N 51.800 51.800 122.221 -70.421 RESID 10 (V): N 44.200 44.200 119.583 -75.383 RESID 11 (H): N 61.500 61.500 118.456 -56.956 RESID 12 (A): N 51.400 51.400 120.567 -69.167 RESID 13 (G): N 54.600 54.600 106.604 -52.004 RESID 14 (R): N 50.300 50.300 121.880 -71.580 RESID 15 (S): N 65.600 65.600 115.317 -49.717 RESID 16 (I): N 36.500 36.500 117.232 -80.732 RESID 17 (G): N 41.800 41.800 108.456 -66.656 RESID 18 (R): N 57.800 57.800 122.435 -64.635 RESID 19 (F): N 58.600 58.600 118.777 -60.177 RESID 20 (L): N 50.000 50.000 119.007 -69.007 RESID 21 (T): N 41.100 41.100 109.581 -68.481 N HA C CA CB H RESID 3 (H): -56.008 ----- ----- ----- ----- ----- RESID 4 (H): -46.981 ----- ----- ----- ----- ----- RESID 5 (I): -67.755 ----- ----- ----- ----- ----- RESID 6 (F): -53.700 ----- ----- ----- ----- ----- RESID 7 (R): -77.040 ----- ----- ----- ----- ----- RESID 8 (G): -60.651 ----- ----- ----- ----- ----- RESID 9 (I): -70.421 ----- ----- ----- ----- ----- RESID 10 (V): -75.383 ----- ----- ----- ----- ----- RESID 11 (H): -56.956 ----- ----- ----- ----- ----- RESID 12 (A): -69.167 ----- ----- ----- ----- ----- RESID 13 (G): -52.004 ----- ----- ----- ----- ----- RESID 14 (R): -71.580 ----- ----- ----- ----- ----- RESID 15 (S): -49.717 ----- ----- ----- ----- ----- RESID 16 (I): -80.732 ----- ----- ----- ----- ----- RESID 17 (G): -66.656 ----- ----- ----- ----- ----- RESID 18 (R): -64.635 ----- ----- ----- ----- ----- RESID 19 (F): -60.177 ----- ----- ----- ----- ----- RESID 20 (L): -69.007 ----- ----- ----- ----- ----- RESID 21 (T): -68.481 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.600 ppm Count: 20 Average Difference: 62.646 +/- 11.261 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 (I): N 82.000 82.000 120.797 -38.797 RESID 3 (H): N 62.500 62.500 118.573 -56.073 RESID 4 (H): N 71.500 71.500 117.483 -45.983 RESID 5 (I): N 51.300 51.300 119.549 -68.249 RESID 6 (F): N 67.400 67.400 118.216 -50.816 RESID 7 (R): N 41.500 41.500 120.398 -78.898 RESID 8 (G): N 47.100 47.100 107.370 -60.270 RESID 9 (I): N 51.800 51.800 123.141 -71.341 RESID 10 (V): N 44.200 44.200 117.205 -73.005 RESID 11 (H): N 61.500 61.500 120.823 -59.323 RESID 12 (A): N 51.400 51.400 119.803 -68.403 RESID 13 (G): N 54.600 54.600 106.532 -51.932 RESID 14 (R): N 50.300 50.300 121.699 -71.399 RESID 15 (S): N 65.600 65.600 115.214 -49.614 RESID 16 (I): N 36.500 36.500 123.235 -86.735 RESID 17 (G): N 41.800 41.800 107.672 -65.872 RESID 18 (R): N 57.800 57.800 123.127 -65.327 RESID 19 (F): N 58.600 58.600 120.298 -61.698 RESID 20 (L): N 50.000 50.000 120.357 -70.357 RESID 21 (T): N 41.100 41.100 114.475 -73.375 N HA C CA CB H RESID 3 (H): -56.073 ----- ----- ----- ----- ----- RESID 4 (H): -45.983 ----- ----- ----- ----- ----- RESID 5 (I): -68.249 ----- ----- ----- ----- ----- RESID 6 (F): -50.816 ----- ----- ----- ----- ----- RESID 7 (R): -78.898 ----- ----- ----- ----- ----- RESID 8 (G): -60.270 ----- ----- ----- ----- ----- RESID 9 (I): -71.341 ----- ----- ----- ----- ----- RESID 10 (V): -73.005 ----- ----- ----- ----- ----- RESID 11 (H): -59.323 ----- ----- ----- ----- ----- RESID 12 (A): -68.403 ----- ----- ----- ----- ----- RESID 13 (G): -51.932 ----- ----- ----- ----- ----- RESID 14 (R): -71.399 ----- ----- ----- ----- ----- RESID 15 (S): -49.614 ----- ----- ----- ----- ----- RESID 16 (I): -86.735 ----- ----- ----- ----- ----- RESID 17 (G): -65.872 ----- ----- ----- ----- ----- RESID 18 (R): -65.327 ----- ----- ----- ----- ----- RESID 19 (F): -61.698 ----- ----- ----- ----- ----- RESID 20 (L): -70.357 ----- ----- ----- ----- ----- RESID 21 (T): -73.375 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.423 ppm Count: 20 Average Difference: 63.373 +/- 11.881 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 (I): N 82.000 82.000 121.502 -39.502 RESID 3 (H): N 62.500 62.500 117.684 -55.184 RESID 4 (H): N 71.500 71.500 119.263 -47.763 RESID 5 (I): N 51.300 51.300 119.221 -67.921 RESID 6 (F): N 67.400 67.400 118.584 -51.184 RESID 7 (R): N 41.500 41.500 118.956 -77.456 RESID 8 (G): N 47.100 47.100 108.064 -60.964 RESID 9 (I): N 51.800 51.800 122.571 -70.771 RESID 10 (V): N 44.200 44.200 119.587 -75.387 RESID 11 (H): N 61.500 61.500 120.414 -58.914 RESID 12 (A): N 51.400 51.400 119.742 -68.342 RESID 13 (G): N 54.600 54.600 107.308 -52.708 RESID 14 (R): N 50.300 50.300 121.887 -71.587 RESID 15 (S): N 65.600 65.600 114.428 -48.828 RESID 16 (I): N 36.500 36.500 121.054 -84.554 RESID 17 (G): N 41.800 41.800 107.255 -65.455 RESID 18 (R): N 57.800 57.800 121.622 -63.822 RESID 19 (F): N 58.600 58.600 116.824 -58.224 RESID 20 (L): N 50.000 50.000 117.971 -67.971 RESID 21 (T): N 41.100 41.100 114.152 -73.052 N HA C CA CB H RESID 3 (H): -55.184 ----- ----- ----- ----- ----- RESID 4 (H): -47.763 ----- ----- ----- ----- ----- RESID 5 (I): -67.921 ----- ----- ----- ----- ----- RESID 6 (F): -51.184 ----- ----- ----- ----- ----- RESID 7 (R): -77.456 ----- ----- ----- ----- ----- RESID 8 (G): -60.964 ----- ----- ----- ----- ----- RESID 9 (I): -70.771 ----- ----- ----- ----- ----- RESID 10 (V): -75.387 ----- ----- ----- ----- ----- RESID 11 (H): -58.914 ----- ----- ----- ----- ----- RESID 12 (A): -68.342 ----- ----- ----- ----- ----- RESID 13 (G): -52.708 ----- ----- ----- ----- ----- RESID 14 (R): -71.587 ----- ----- ----- ----- ----- RESID 15 (S): -48.828 ----- ----- ----- ----- ----- RESID 16 (I): -84.554 ----- ----- ----- ----- ----- RESID 17 (G): -65.455 ----- ----- ----- ----- ----- RESID 18 (R): -63.822 ----- ----- ----- ----- ----- RESID 19 (F): -58.224 ----- ----- ----- ----- ----- RESID 20 (L): -67.971 ----- ----- ----- ----- ----- RESID 21 (T): -73.052 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.957 ppm Count: 20 Average Difference: 62.979 +/- 11.429 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 (I): N 82.000 82.000 121.272 -39.272 RESID 3 (H): N 62.500 62.500 117.625 -55.125 RESID 4 (H): N 71.500 71.500 118.032 -46.532 RESID 5 (I): N 51.300 51.300 119.873 -68.573 RESID 6 (F): N 67.400 67.400 118.017 -50.617 RESID 7 (R): N 41.500 41.500 120.480 -78.980 RESID 8 (G): N 47.100 47.100 107.740 -60.640 RESID 9 (I): N 51.800 51.800 122.878 -71.078 RESID 10 (V): N 44.200 44.200 119.969 -75.769 RESID 11 (H): N 61.500 61.500 120.029 -58.529 RESID 12 (A): N 51.400 51.400 120.566 -69.166 RESID 13 (G): N 54.600 54.600 106.924 -52.324 RESID 14 (R): N 50.300 50.300 121.917 -71.617 RESID 15 (S): N 65.600 65.600 115.579 -49.979 RESID 16 (I): N 36.500 36.500 122.869 -86.369 RESID 17 (G): N 41.800 41.800 106.960 -65.160 RESID 18 (R): N 57.800 57.800 122.561 -64.761 RESID 19 (F): N 58.600 58.600 116.147 -57.547 RESID 20 (L): N 50.000 50.000 118.767 -68.767 RESID 21 (T): N 41.100 41.100 110.938 -69.838 N HA C CA CB H RESID 3 (H): -55.125 ----- ----- ----- ----- ----- RESID 4 (H): -46.532 ----- ----- ----- ----- ----- RESID 5 (I): -68.573 ----- ----- ----- ----- ----- RESID 6 (F): -50.617 ----- ----- ----- ----- ----- RESID 7 (R): -78.980 ----- ----- ----- ----- ----- RESID 8 (G): -60.640 ----- ----- ----- ----- ----- RESID 9 (I): -71.078 ----- ----- ----- ----- ----- RESID 10 (V): -75.769 ----- ----- ----- ----- ----- RESID 11 (H): -58.529 ----- ----- ----- ----- ----- RESID 12 (A): -69.166 ----- ----- ----- ----- ----- RESID 13 (G): -52.324 ----- ----- ----- ----- ----- RESID 14 (R): -71.617 ----- ----- ----- ----- ----- RESID 15 (S): -49.979 ----- ----- ----- ----- ----- RESID 16 (I): -86.369 ----- ----- ----- ----- ----- RESID 17 (G): -65.160 ----- ----- ----- ----- ----- RESID 18 (R): -64.761 ----- ----- ----- ----- ----- RESID 19 (F): -57.547 ----- ----- ----- ----- ----- RESID 20 (L): -68.767 ----- ----- ----- ----- ----- RESID 21 (T): -69.838 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 64.074 ppm Count: 20 Average Difference: 63.032 +/- 11.808 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