For BMRB entry 19456: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 54.700 54.700 118.553 -63.853 RESID 3 (H): N 59.000 59.000 119.819 -60.819 RESID 4 (H): N 65.300 65.300 117.499 -52.199 RESID 5 (I): N 45.900 45.900 119.924 -74.024 RESID 6 (F): N 67.300 67.300 121.375 -54.075 RESID 7 (R): N 37.500 37.500 118.519 -81.019 RESID 8 (G): N 44.100 44.100 108.012 -63.912 RESID 9 (I): N 55.600 55.600 123.240 -67.640 RESID 10 (V): N 44.600 44.600 119.132 -74.532 RESID 11 (H): N 57.200 57.200 119.463 -62.263 RESID 12 (A): N 55.600 55.600 120.028 -64.428 RESID 13 (G): N 55.400 55.400 107.037 -51.637 RESID 14 (R): N 49.200 49.200 121.205 -72.005 RESID 15 (S): N 62.800 62.800 114.979 -52.179 RESID 16 (I): N 38.000 38.000 121.450 -83.450 RESID 17 (G): N 45.100 45.100 106.824 -61.724 RESID 18 (R): N 54.500 54.500 122.300 -67.800 RESID 19 (F): N 63.200 63.200 118.290 -55.090 RESID 20 (L): N 49.100 49.100 120.153 -71.053 RESID 21 (T): N 43.800 43.800 116.216 -72.416 N HA C CA CB H RESID 3 (H): -60.819 ----- ----- ----- ----- ----- RESID 4 (H): -52.199 ----- ----- ----- ----- ----- RESID 5 (I): -74.024 ----- ----- ----- ----- ----- RESID 6 (F): -54.075 ----- ----- ----- ----- ----- RESID 7 (R): -81.019 ----- ----- ----- ----- ----- RESID 8 (G): -63.912 ----- ----- ----- ----- ----- RESID 9 (I): -67.640 ----- ----- ----- ----- ----- RESID 10 (V): -74.532 ----- ----- ----- ----- ----- RESID 11 (H): -62.263 ----- ----- ----- ----- ----- RESID 12 (A): -64.428 ----- ----- ----- ----- ----- RESID 13 (G): -51.637 ----- ----- ----- ----- ----- RESID 14 (R): -72.005 ----- ----- ----- ----- ----- RESID 15 (S): -52.179 ----- ----- ----- ----- ----- RESID 16 (I): -83.450 ----- ----- ----- ----- ----- RESID 17 (G): -61.724 ----- ----- ----- ----- ----- RESID 18 (R): -67.800 ----- ----- ----- ----- ----- RESID 19 (F): -55.090 ----- ----- ----- ----- ----- RESID 20 (L): -71.053 ----- ----- ----- ----- ----- RESID 21 (T): -72.416 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.948 ppm Count: 20 Average Difference: 65.306 +/- 9.420 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 54.700 54.700 121.593 -66.893 RESID 3 (H): N 59.000 59.000 117.553 -58.553 RESID 4 (H): N 65.300 65.300 119.073 -53.773 RESID 5 (I): N 45.900 45.900 119.590 -73.690 RESID 6 (F): N 67.300 67.300 120.795 -53.495 RESID 7 (R): N 37.500 37.500 119.571 -82.071 RESID 8 (G): N 44.100 44.100 106.565 -62.465 RESID 9 (I): N 55.600 55.600 123.282 -67.682 RESID 10 (V): N 44.600 44.600 117.021 -72.421 RESID 11 (H): N 57.200 57.200 120.236 -63.036 RESID 12 (A): N 55.600 55.600 119.726 -64.126 RESID 13 (G): N 55.400 55.400 106.555 -51.155 RESID 14 (R): N 49.200 49.200 121.606 -72.406 RESID 15 (S): N 62.800 62.800 114.710 -51.910 RESID 16 (I): N 38.000 38.000 121.304 -83.304 RESID 17 (G): N 45.100 45.100 107.713 -62.613 RESID 18 (R): N 54.500 54.500 121.932 -67.432 RESID 19 (F): N 63.200 63.200 118.649 -55.449 RESID 20 (L): N 49.100 49.100 119.604 -70.504 RESID 21 (T): N 43.800 43.800 113.659 -69.859 N HA C CA CB H RESID 3 (H): -58.553 ----- ----- ----- ----- ----- RESID 4 (H): -53.773 ----- ----- ----- ----- ----- RESID 5 (I): -73.690 ----- ----- ----- ----- ----- RESID 6 (F): -53.495 ----- ----- ----- ----- ----- RESID 7 (R): -82.071 ----- ----- ----- ----- ----- RESID 8 (G): -62.465 ----- ----- ----- ----- ----- RESID 9 (I): -67.682 ----- ----- ----- ----- ----- RESID 10 (V): -72.421 ----- ----- ----- ----- ----- RESID 11 (H): -63.036 ----- ----- ----- ----- ----- RESID 12 (A): -64.126 ----- ----- ----- ----- ----- RESID 13 (G): -51.155 ----- ----- ----- ----- ----- RESID 14 (R): -72.406 ----- ----- ----- ----- ----- RESID 15 (S): -51.910 ----- ----- ----- ----- ----- RESID 16 (I): -83.304 ----- ----- ----- ----- ----- RESID 17 (G): -62.613 ----- ----- ----- ----- ----- RESID 18 (R): -67.432 ----- ----- ----- ----- ----- RESID 19 (F): -55.449 ----- ----- ----- ----- ----- RESID 20 (L): -70.504 ----- ----- ----- ----- ----- RESID 21 (T): -69.859 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.773 ppm Count: 20 Average Difference: 65.142 +/- 9.328 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 54.700 54.700 120.603 -65.903 RESID 3 (H): N 59.000 59.000 117.737 -58.737 RESID 4 (H): N 65.300 65.300 118.335 -53.035 RESID 5 (I): N 45.900 45.900 120.517 -74.617 RESID 6 (F): N 67.300 67.300 120.655 -53.355 RESID 7 (R): N 37.500 37.500 118.662 -81.162 RESID 8 (G): N 44.100 44.100 107.915 -63.815 RESID 9 (I): N 55.600 55.600 122.738 -67.138 RESID 10 (V): N 44.600 44.600 119.476 -74.876 RESID 11 (H): N 57.200 57.200 120.312 -63.112 RESID 12 (A): N 55.600 55.600 119.627 -64.027 RESID 13 (G): N 55.400 55.400 106.812 -51.412 RESID 14 (R): N 49.200 49.200 121.876 -72.676 RESID 15 (S): N 62.800 62.800 114.178 -51.378 RESID 16 (I): N 38.000 38.000 121.544 -83.544 RESID 17 (G): N 45.100 45.100 107.443 -62.343 RESID 18 (R): N 54.500 54.500 121.803 -67.303 RESID 19 (F): N 63.200 63.200 118.162 -54.962 RESID 20 (L): N 49.100 49.100 119.404 -70.304 RESID 21 (T): N 43.800 43.800 111.020 -67.220 N HA C CA CB H RESID 3 (H): -58.737 ----- ----- ----- ----- ----- RESID 4 (H): -53.035 ----- ----- ----- ----- ----- RESID 5 (I): -74.617 ----- ----- ----- ----- ----- RESID 6 (F): -53.355 ----- ----- ----- ----- ----- RESID 7 (R): -81.162 ----- ----- ----- ----- ----- RESID 8 (G): -63.815 ----- ----- ----- ----- ----- RESID 9 (I): -67.138 ----- ----- ----- ----- ----- RESID 10 (V): -74.876 ----- ----- ----- ----- ----- RESID 11 (H): -63.112 ----- ----- ----- ----- ----- RESID 12 (A): -64.027 ----- ----- ----- ----- ----- RESID 13 (G): -51.412 ----- ----- ----- ----- ----- RESID 14 (R): -72.676 ----- ----- ----- ----- ----- RESID 15 (S): -51.378 ----- ----- ----- ----- ----- RESID 16 (I): -83.544 ----- ----- ----- ----- ----- RESID 17 (G): -62.343 ----- ----- ----- ----- ----- RESID 18 (R): -67.303 ----- ----- ----- ----- ----- RESID 19 (F): -54.962 ----- ----- ----- ----- ----- RESID 20 (L): -70.304 ----- ----- ----- ----- ----- RESID 21 (T): -67.220 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.696 ppm Count: 20 Average Difference: 65.046 +/- 9.458 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 54.700 54.700 121.666 -66.966 RESID 3 (H): N 59.000 59.000 117.578 -58.578 RESID 4 (H): N 65.300 65.300 120.030 -54.730 RESID 5 (I): N 45.900 45.900 119.774 -73.874 RESID 6 (F): N 67.300 67.300 120.106 -52.806 RESID 7 (R): N 37.500 37.500 119.592 -82.092 RESID 8 (G): N 44.100 44.100 106.411 -62.311 RESID 9 (I): N 55.600 55.600 122.925 -67.325 RESID 10 (V): N 44.600 44.600 119.480 -74.880 RESID 11 (H): N 57.200 57.200 120.008 -62.808 RESID 12 (A): N 55.600 55.600 119.792 -64.192 RESID 13 (G): N 55.400 55.400 106.187 -50.787 RESID 14 (R): N 49.200 49.200 122.261 -73.061 RESID 15 (S): N 62.800 62.800 115.390 -52.590 RESID 16 (I): N 38.000 38.000 123.607 -85.607 RESID 17 (G): N 45.100 45.100 107.568 -62.468 RESID 18 (R): N 54.500 54.500 122.044 -67.544 RESID 19 (F): N 63.200 63.200 118.016 -54.816 RESID 20 (L): N 49.100 49.100 119.792 -70.692 RESID 21 (T): N 43.800 43.800 111.598 -67.798 N HA C CA CB H RESID 3 (H): -58.578 ----- ----- ----- ----- ----- RESID 4 (H): -54.730 ----- ----- ----- ----- ----- RESID 5 (I): -73.874 ----- ----- ----- ----- ----- RESID 6 (F): -52.806 ----- ----- ----- ----- ----- RESID 7 (R): -82.092 ----- ----- ----- ----- ----- RESID 8 (G): -62.311 ----- ----- ----- ----- ----- RESID 9 (I): -67.325 ----- ----- ----- ----- ----- RESID 10 (V): -74.880 ----- ----- ----- ----- ----- RESID 11 (H): -62.808 ----- ----- ----- ----- ----- RESID 12 (A): -64.192 ----- ----- ----- ----- ----- RESID 13 (G): -50.787 ----- ----- ----- ----- ----- RESID 14 (R): -73.061 ----- ----- ----- ----- ----- RESID 15 (S): -52.590 ----- ----- ----- ----- ----- RESID 16 (I): -85.607 ----- ----- ----- ----- ----- RESID 17 (G): -62.468 ----- ----- ----- ----- ----- RESID 18 (R): -67.544 ----- ----- ----- ----- ----- RESID 19 (F): -54.816 ----- ----- ----- ----- ----- RESID 20 (L): -70.692 ----- ----- ----- ----- ----- RESID 21 (T): -67.798 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.977 ppm Count: 20 Average Difference: 65.296 +/- 9.697 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 54.700 54.700 121.023 -66.323 RESID 3 (H): N 59.000 59.000 118.623 -59.623 RESID 4 (H): N 65.300 65.300 118.235 -52.935 RESID 5 (I): N 45.900 45.900 119.860 -73.960 RESID 6 (F): N 67.300 67.300 120.528 -53.228 RESID 7 (R): N 37.500 37.500 119.267 -81.767 RESID 8 (G): N 44.100 44.100 106.492 -62.392 RESID 9 (I): N 55.600 55.600 122.830 -67.230 RESID 10 (V): N 44.600 44.600 119.828 -75.228 RESID 11 (H): N 57.200 57.200 119.488 -62.288 RESID 12 (A): N 55.600 55.600 120.409 -64.809 RESID 13 (G): N 55.400 55.400 106.726 -51.326 RESID 14 (R): N 49.200 49.200 122.253 -73.053 RESID 15 (S): N 62.800 62.800 115.746 -52.946 RESID 16 (I): N 38.000 38.000 122.131 -84.131 RESID 17 (G): N 45.100 45.100 106.795 -61.695 RESID 18 (R): N 54.500 54.500 122.285 -67.785 RESID 19 (F): N 63.200 63.200 118.009 -54.809 RESID 20 (L): N 49.100 49.100 117.479 -68.379 RESID 21 (T): N 43.800 43.800 111.990 -68.190 N HA C CA CB H RESID 3 (H): -59.623 ----- ----- ----- ----- ----- RESID 4 (H): -52.935 ----- ----- ----- ----- ----- RESID 5 (I): -73.960 ----- ----- ----- ----- ----- RESID 6 (F): -53.228 ----- ----- ----- ----- ----- RESID 7 (R): -81.767 ----- ----- ----- ----- ----- RESID 8 (G): -62.392 ----- ----- ----- ----- ----- RESID 9 (I): -67.230 ----- ----- ----- ----- ----- RESID 10 (V): -75.228 ----- ----- ----- ----- ----- RESID 11 (H): -62.288 ----- ----- ----- ----- ----- RESID 12 (A): -64.809 ----- ----- ----- ----- ----- RESID 13 (G): -51.326 ----- ----- ----- ----- ----- RESID 14 (R): -73.053 ----- ----- ----- ----- ----- RESID 15 (S): -52.946 ----- ----- ----- ----- ----- RESID 16 (I): -84.131 ----- ----- ----- ----- ----- RESID 17 (G): -61.695 ----- ----- ----- ----- ----- RESID 18 (R): -67.785 ----- ----- ----- ----- ----- RESID 19 (F): -54.809 ----- ----- ----- ----- ----- RESID 20 (L): -68.379 ----- ----- ----- ----- ----- RESID 21 (T): -68.190 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.757 ppm Count: 20 Average Difference: 65.105 +/- 9.479 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 54.700 54.700 122.050 -67.350 RESID 3 (H): N 59.000 59.000 117.265 -58.265 RESID 4 (H): N 65.300 65.300 118.964 -53.664 RESID 5 (I): N 45.900 45.900 120.200 -74.300 RESID 6 (F): N 67.300 67.300 120.467 -53.167 RESID 7 (R): N 37.500 37.500 119.817 -82.317 RESID 8 (G): N 44.100 44.100 107.223 -63.123 RESID 9 (I): N 55.600 55.600 122.964 -67.364 RESID 10 (V): N 44.600 44.600 119.459 -74.859 RESID 11 (H): N 57.200 57.200 120.374 -63.174 RESID 12 (A): N 55.600 55.600 119.186 -63.586 RESID 13 (G): N 55.400 55.400 106.935 -51.535 RESID 14 (R): N 49.200 49.200 121.768 -72.568 RESID 15 (S): N 62.800 62.800 114.977 -52.177 RESID 16 (I): N 38.000 38.000 120.348 -82.348 RESID 17 (G): N 45.100 45.100 107.233 -62.133 RESID 18 (R): N 54.500 54.500 121.930 -67.430 RESID 19 (F): N 63.200 63.200 118.381 -55.181 RESID 20 (L): N 49.100 49.100 117.868 -68.768 RESID 21 (T): N 43.800 43.800 114.343 -70.543 N HA C CA CB H RESID 3 (H): -58.265 ----- ----- ----- ----- ----- RESID 4 (H): -53.664 ----- ----- ----- ----- ----- RESID 5 (I): -74.300 ----- ----- ----- ----- ----- RESID 6 (F): -53.167 ----- ----- ----- ----- ----- RESID 7 (R): -82.317 ----- ----- ----- ----- ----- RESID 8 (G): -63.123 ----- ----- ----- ----- ----- RESID 9 (I): -67.364 ----- ----- ----- ----- ----- RESID 10 (V): -74.859 ----- ----- ----- ----- ----- RESID 11 (H): -63.174 ----- ----- ----- ----- ----- RESID 12 (A): -63.586 ----- ----- ----- ----- ----- RESID 13 (G): -51.535 ----- ----- ----- ----- ----- RESID 14 (R): -72.568 ----- ----- ----- ----- ----- RESID 15 (S): -52.177 ----- ----- ----- ----- ----- RESID 16 (I): -82.348 ----- ----- ----- ----- ----- RESID 17 (G): -62.133 ----- ----- ----- ----- ----- RESID 18 (R): -67.430 ----- ----- ----- ----- ----- RESID 19 (F): -55.181 ----- ----- ----- ----- ----- RESID 20 (L): -68.768 ----- ----- ----- ----- ----- RESID 21 (T): -70.543 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.832 ppm Count: 20 Average Difference: 65.193 +/- 9.392 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 54.700 54.700 117.923 -63.223 RESID 3 (H): N 59.000 59.000 118.567 -59.567 RESID 4 (H): N 65.300 65.300 119.506 -54.206 RESID 5 (I): N 45.900 45.900 119.351 -73.451 RESID 6 (F): N 67.300 67.300 121.095 -53.795 RESID 7 (R): N 37.500 37.500 119.459 -81.959 RESID 8 (G): N 44.100 44.100 106.105 -62.005 RESID 9 (I): N 55.600 55.600 122.918 -67.318 RESID 10 (V): N 44.600 44.600 119.934 -75.334 RESID 11 (H): N 57.200 57.200 118.930 -61.730 RESID 12 (A): N 55.600 55.600 120.226 -64.626 RESID 13 (G): N 55.400 55.400 106.543 -51.143 RESID 14 (R): N 49.200 49.200 121.906 -72.706 RESID 15 (S): N 62.800 62.800 115.009 -52.209 RESID 16 (I): N 38.000 38.000 121.518 -83.518 RESID 17 (G): N 45.100 45.100 107.067 -61.967 RESID 18 (R): N 54.500 54.500 122.426 -67.926 RESID 19 (F): N 63.200 63.200 118.239 -55.039 RESID 20 (L): N 49.100 49.100 120.000 -70.900 RESID 21 (T): N 43.800 43.800 115.843 -72.043 N HA C CA CB H RESID 3 (H): -59.567 ----- ----- ----- ----- ----- RESID 4 (H): -54.206 ----- ----- ----- ----- ----- RESID 5 (I): -73.451 ----- ----- ----- ----- ----- RESID 6 (F): -53.795 ----- ----- ----- ----- ----- RESID 7 (R): -81.959 ----- ----- ----- ----- ----- RESID 8 (G): -62.005 ----- ----- ----- ----- ----- RESID 9 (I): -67.318 ----- ----- ----- ----- ----- RESID 10 (V): -75.334 ----- ----- ----- ----- ----- RESID 11 (H): -61.730 ----- ----- ----- ----- ----- RESID 12 (A): -64.626 ----- ----- ----- ----- ----- RESID 13 (G): -51.143 ----- ----- ----- ----- ----- RESID 14 (R): -72.706 ----- ----- ----- ----- ----- RESID 15 (S): -52.209 ----- ----- ----- ----- ----- RESID 16 (I): -83.518 ----- ----- ----- ----- ----- RESID 17 (G): -61.967 ----- ----- ----- ----- ----- RESID 18 (R): -67.926 ----- ----- ----- ----- ----- RESID 19 (F): -55.039 ----- ----- ----- ----- ----- RESID 20 (L): -70.900 ----- ----- ----- ----- ----- RESID 21 (T): -72.043 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.891 ppm Count: 20 Average Difference: 65.233 +/- 9.525 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 54.700 54.700 119.500 -64.800 RESID 3 (H): N 59.000 59.000 118.610 -59.610 RESID 4 (H): N 65.300 65.300 118.502 -53.202 RESID 5 (I): N 45.900 45.900 119.806 -73.906 RESID 6 (F): N 67.300 67.300 120.278 -52.978 RESID 7 (R): N 37.500 37.500 119.859 -82.359 RESID 8 (G): N 44.100 44.100 106.406 -62.306 RESID 9 (I): N 55.600 55.600 122.585 -66.985 RESID 10 (V): N 44.600 44.600 119.059 -74.459 RESID 11 (H): N 57.200 57.200 119.823 -62.623 RESID 12 (A): N 55.600 55.600 119.675 -64.075 RESID 13 (G): N 55.400 55.400 106.962 -51.562 RESID 14 (R): N 49.200 49.200 121.944 -72.744 RESID 15 (S): N 62.800 62.800 114.820 -52.020 RESID 16 (I): N 38.000 38.000 121.071 -83.071 RESID 17 (G): N 45.100 45.100 106.779 -61.679 RESID 18 (R): N 54.500 54.500 121.722 -67.222 RESID 19 (F): N 63.200 63.200 118.124 -54.924 RESID 20 (L): N 49.100 49.100 118.656 -69.556 RESID 21 (T): N 43.800 43.800 115.268 -71.468 N HA C CA CB H RESID 3 (H): -59.610 ----- ----- ----- ----- ----- RESID 4 (H): -53.202 ----- ----- ----- ----- ----- RESID 5 (I): -73.906 ----- ----- ----- ----- ----- RESID 6 (F): -52.978 ----- ----- ----- ----- ----- RESID 7 (R): -82.359 ----- ----- ----- ----- ----- RESID 8 (G): -62.306 ----- ----- ----- ----- ----- RESID 9 (I): -66.985 ----- ----- ----- ----- ----- RESID 10 (V): -74.459 ----- ----- ----- ----- ----- RESID 11 (H): -62.623 ----- ----- ----- ----- ----- RESID 12 (A): -64.075 ----- ----- ----- ----- ----- RESID 13 (G): -51.562 ----- ----- ----- ----- ----- RESID 14 (R): -72.744 ----- ----- ----- ----- ----- RESID 15 (S): -52.020 ----- ----- ----- ----- ----- RESID 16 (I): -83.071 ----- ----- ----- ----- ----- RESID 17 (G): -61.679 ----- ----- ----- ----- ----- RESID 18 (R): -67.222 ----- ----- ----- ----- ----- RESID 19 (F): -54.924 ----- ----- ----- ----- ----- RESID 20 (L): -69.556 ----- ----- ----- ----- ----- RESID 21 (T): -71.468 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.733 ppm Count: 20 Average Difference: 65.077 +/- 9.504 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 54.700 54.700 120.934 -66.234 RESID 3 (H): N 59.000 59.000 117.371 -58.371 RESID 4 (H): N 65.300 65.300 118.352 -53.052 RESID 5 (I): N 45.900 45.900 120.131 -74.231 RESID 6 (F): N 67.300 67.300 119.863 -52.563 RESID 7 (R): N 37.500 37.500 119.752 -82.252 RESID 8 (G): N 44.100 44.100 106.413 -62.313 RESID 9 (I): N 55.600 55.600 123.422 -67.822 RESID 10 (V): N 44.600 44.600 119.594 -74.994 RESID 11 (H): N 57.200 57.200 120.041 -62.841 RESID 12 (A): N 55.600 55.600 119.196 -63.596 RESID 13 (G): N 55.400 55.400 107.879 -52.479 RESID 14 (R): N 49.200 49.200 122.024 -72.824 RESID 15 (S): N 62.800 62.800 115.467 -52.667 RESID 16 (I): N 38.000 38.000 121.584 -83.584 RESID 17 (G): N 45.100 45.100 106.401 -61.301 RESID 18 (R): N 54.500 54.500 122.443 -67.943 RESID 19 (F): N 63.200 63.200 120.024 -56.824 RESID 20 (L): N 49.100 49.100 119.697 -70.597 RESID 21 (T): N 43.800 43.800 111.707 -67.907 N HA C CA CB H RESID 3 (H): -58.371 ----- ----- ----- ----- ----- RESID 4 (H): -53.052 ----- ----- ----- ----- ----- RESID 5 (I): -74.231 ----- ----- ----- ----- ----- RESID 6 (F): -52.563 ----- ----- ----- ----- ----- RESID 7 (R): -82.252 ----- ----- ----- ----- ----- RESID 8 (G): -62.313 ----- ----- ----- ----- ----- RESID 9 (I): -67.822 ----- ----- ----- ----- ----- RESID 10 (V): -74.994 ----- ----- ----- ----- ----- RESID 11 (H): -62.841 ----- ----- ----- ----- ----- RESID 12 (A): -63.596 ----- ----- ----- ----- ----- RESID 13 (G): -52.479 ----- ----- ----- ----- ----- RESID 14 (R): -72.824 ----- ----- ----- ----- ----- RESID 15 (S): -52.667 ----- ----- ----- ----- ----- RESID 16 (I): -83.584 ----- ----- ----- ----- ----- RESID 17 (G): -61.301 ----- ----- ----- ----- ----- RESID 18 (R): -67.943 ----- ----- ----- ----- ----- RESID 19 (F): -56.824 ----- ----- ----- ----- ----- RESID 20 (L): -70.597 ----- ----- ----- ----- ----- RESID 21 (T): -67.907 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.865 ppm Count: 20 Average Difference: 65.220 +/- 9.434 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 54.700 54.700 122.447 -67.747 RESID 3 (H): N 59.000 59.000 117.211 -58.211 RESID 4 (H): N 65.300 65.300 118.839 -53.539 RESID 5 (I): N 45.900 45.900 119.875 -73.975 RESID 6 (F): N 67.300 67.300 120.812 -53.512 RESID 7 (R): N 37.500 37.500 118.123 -80.623 RESID 8 (G): N 44.100 44.100 107.933 -63.833 RESID 9 (I): N 55.600 55.600 122.924 -67.324 RESID 10 (V): N 44.600 44.600 119.599 -74.999 RESID 11 (H): N 57.200 57.200 119.314 -62.114 RESID 12 (A): N 55.600 55.600 119.787 -64.187 RESID 13 (G): N 55.400 55.400 107.039 -51.639 RESID 14 (R): N 49.200 49.200 121.336 -72.136 RESID 15 (S): N 62.800 62.800 115.491 -52.691 RESID 16 (I): N 38.000 38.000 121.527 -83.527 RESID 17 (G): N 45.100 45.100 106.871 -61.771 RESID 18 (R): N 54.500 54.500 122.987 -68.487 RESID 19 (F): N 63.200 63.200 119.501 -56.301 RESID 20 (L): N 49.100 49.100 119.284 -70.184 RESID 21 (T): N 43.800 43.800 113.758 -69.958 N HA C CA CB H RESID 3 (H): -58.211 ----- ----- ----- ----- ----- RESID 4 (H): -53.539 ----- ----- ----- ----- ----- RESID 5 (I): -73.975 ----- ----- ----- ----- ----- RESID 6 (F): -53.512 ----- ----- ----- ----- ----- RESID 7 (R): -80.623 ----- ----- ----- ----- ----- RESID 8 (G): -63.833 ----- ----- ----- ----- ----- RESID 9 (I): -67.324 ----- ----- ----- ----- ----- RESID 10 (V): -74.999 ----- ----- ----- ----- ----- RESID 11 (H): -62.114 ----- ----- ----- ----- ----- RESID 12 (A): -64.187 ----- ----- ----- ----- ----- RESID 13 (G): -51.639 ----- ----- ----- ----- ----- RESID 14 (R): -72.136 ----- ----- ----- ----- ----- RESID 15 (S): -52.691 ----- ----- ----- ----- ----- RESID 16 (I): -83.527 ----- ----- ----- ----- ----- RESID 17 (G): -61.771 ----- ----- ----- ----- ----- RESID 18 (R): -68.487 ----- ----- ----- ----- ----- RESID 19 (F): -56.301 ----- ----- ----- ----- ----- RESID 20 (L): -70.184 ----- ----- ----- ----- ----- RESID 21 (T): -69.958 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 65.958 ppm Count: 20 Average Difference: 65.338 +/- 9.259 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