For BMRB entry 19454: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 72.900 72.900 120.036 -47.136 RESID 3 (H): N 50.000 50.000 117.044 -67.044 RESID 4 (H): N 61.900 61.900 119.294 -57.394 RESID 5 (I): N 49.600 49.600 119.648 -70.048 RESID 6 (F): N 63.700 63.700 119.645 -55.945 RESID 7 (R): N 50.700 50.700 120.100 -69.400 RESID 8 (G): N 45.600 45.600 106.294 -60.694 RESID 9 (I): N 57.300 57.300 122.328 -65.028 RESID 10 (V): N 54.000 54.000 119.420 -65.420 RESID 11 (H): N 63.100 63.100 118.959 -55.859 RESID 12 (V): N 47.600 47.600 118.146 -70.546 RESID 13 (G): N 43.700 43.700 106.811 -63.111 RESID 14 (K): N 56.700 56.700 122.386 -65.686 RESID 15 (T): N 66.600 66.600 115.281 -48.681 RESID 16 (I): N 39.900 39.900 121.605 -81.705 RESID 17 (H): N 58.600 58.600 119.130 -60.530 RESID 18 (R): N 65.600 65.600 119.974 -54.374 RESID 19 (L): N 53.600 53.600 118.284 -64.684 RESID 20 (V): N 48.400 48.400 118.470 -70.070 RESID 21 (T): N 47.800 47.800 112.853 -65.053 N HA C CA CB H RESID 3 (H): -67.044 ----- ----- ----- ----- ----- RESID 4 (H): -57.394 ----- ----- ----- ----- ----- RESID 5 (I): -70.048 ----- ----- ----- ----- ----- RESID 6 (F): -55.945 ----- ----- ----- ----- ----- RESID 7 (R): -69.400 ----- ----- ----- ----- ----- RESID 8 (G): -60.694 ----- ----- ----- ----- ----- RESID 9 (I): -65.028 ----- ----- ----- ----- ----- RESID 10 (V): -65.420 ----- ----- ----- ----- ----- RESID 11 (H): -55.859 ----- ----- ----- ----- ----- RESID 12 (V): -70.546 ----- ----- ----- ----- ----- RESID 13 (G): -63.111 ----- ----- ----- ----- ----- RESID 14 (K): -65.686 ----- ----- ----- ----- ----- RESID 15 (T): -48.681 ----- ----- ----- ----- ----- RESID 16 (I): -81.705 ----- ----- ----- ----- ----- RESID 17 (H): -60.530 ----- ----- ----- ----- ----- RESID 18 (R): -54.374 ----- ----- ----- ----- ----- RESID 19 (L): -64.684 ----- ----- ----- ----- ----- RESID 20 (V): -70.070 ----- ----- ----- ----- ----- RESID 21 (T): -65.053 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.420 ppm Count: 20 Average Difference: 62.920 +/- 8.152 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 72.900 72.900 121.587 -48.687 RESID 3 (H): N 50.000 50.000 117.096 -67.096 RESID 4 (H): N 61.900 61.900 118.779 -56.879 RESID 5 (I): N 49.600 49.600 120.051 -70.451 RESID 6 (F): N 63.700 63.700 120.122 -56.422 RESID 7 (R): N 50.700 50.700 118.445 -67.745 RESID 8 (G): N 45.600 45.600 107.892 -62.292 RESID 9 (I): N 57.300 57.300 122.230 -64.930 RESID 10 (V): N 54.000 54.000 119.067 -65.067 RESID 11 (H): N 63.100 63.100 118.903 -55.803 RESID 12 (V): N 47.600 47.600 118.210 -70.610 RESID 13 (G): N 43.700 43.700 105.971 -62.271 RESID 14 (K): N 56.700 56.700 122.152 -65.452 RESID 15 (T): N 66.600 66.600 114.812 -48.212 RESID 16 (I): N 39.900 39.900 122.108 -82.208 RESID 17 (H): N 58.600 58.600 118.542 -59.942 RESID 18 (R): N 65.600 65.600 119.557 -53.957 RESID 19 (L): N 53.600 53.600 118.040 -64.440 RESID 20 (V): N 48.400 48.400 118.786 -70.386 RESID 21 (T): N 47.800 47.800 114.542 -66.742 N HA C CA CB H RESID 3 (H): -67.096 ----- ----- ----- ----- ----- RESID 4 (H): -56.879 ----- ----- ----- ----- ----- RESID 5 (I): -70.451 ----- ----- ----- ----- ----- RESID 6 (F): -56.422 ----- ----- ----- ----- ----- RESID 7 (R): -67.745 ----- ----- ----- ----- ----- RESID 8 (G): -62.292 ----- ----- ----- ----- ----- RESID 9 (I): -64.930 ----- ----- ----- ----- ----- RESID 10 (V): -65.067 ----- ----- ----- ----- ----- RESID 11 (H): -55.803 ----- ----- ----- ----- ----- RESID 12 (V): -70.610 ----- ----- ----- ----- ----- RESID 13 (G): -62.271 ----- ----- ----- ----- ----- RESID 14 (K): -65.452 ----- ----- ----- ----- ----- RESID 15 (T): -48.212 ----- ----- ----- ----- ----- RESID 16 (I): -82.208 ----- ----- ----- ----- ----- RESID 17 (H): -59.942 ----- ----- ----- ----- ----- RESID 18 (R): -53.957 ----- ----- ----- ----- ----- RESID 19 (L): -64.440 ----- ----- ----- ----- ----- RESID 20 (V): -70.386 ----- ----- ----- ----- ----- RESID 21 (T): -66.742 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.476 ppm Count: 20 Average Difference: 62.980 +/- 8.126 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 72.900 72.900 122.156 -49.256 RESID 3 (H): N 50.000 50.000 117.914 -67.914 RESID 4 (H): N 61.900 61.900 117.495 -55.595 RESID 5 (I): N 49.600 49.600 120.305 -70.705 RESID 6 (F): N 63.700 63.700 118.106 -54.406 RESID 7 (R): N 50.700 50.700 120.588 -69.888 RESID 8 (G): N 45.600 45.600 106.869 -61.269 RESID 9 (I): N 57.300 57.300 122.619 -65.319 RESID 10 (V): N 54.000 54.000 120.299 -66.299 RESID 11 (H): N 63.100 63.100 119.659 -56.559 RESID 12 (V): N 47.600 47.600 119.093 -71.493 RESID 13 (G): N 43.700 43.700 106.678 -62.978 RESID 14 (K): N 56.700 56.700 122.579 -65.879 RESID 15 (T): N 66.600 66.600 116.722 -50.122 RESID 16 (I): N 39.900 39.900 121.834 -81.934 RESID 17 (H): N 58.600 58.600 119.076 -60.476 RESID 18 (R): N 65.600 65.600 120.013 -54.413 RESID 19 (L): N 53.600 53.600 117.522 -63.922 RESID 20 (V): N 48.400 48.400 118.736 -70.336 RESID 21 (T): N 47.800 47.800 112.585 -64.785 N HA C CA CB H RESID 3 (H): -67.914 ----- ----- ----- ----- ----- RESID 4 (H): -55.595 ----- ----- ----- ----- ----- RESID 5 (I): -70.705 ----- ----- ----- ----- ----- RESID 6 (F): -54.406 ----- ----- ----- ----- ----- RESID 7 (R): -69.888 ----- ----- ----- ----- ----- RESID 8 (G): -61.269 ----- ----- ----- ----- ----- RESID 9 (I): -65.319 ----- ----- ----- ----- ----- RESID 10 (V): -66.299 ----- ----- ----- ----- ----- RESID 11 (H): -56.559 ----- ----- ----- ----- ----- RESID 12 (V): -71.493 ----- ----- ----- ----- ----- RESID 13 (G): -62.978 ----- ----- ----- ----- ----- RESID 14 (K): -65.879 ----- ----- ----- ----- ----- RESID 15 (T): -50.122 ----- ----- ----- ----- ----- RESID 16 (I): -81.934 ----- ----- ----- ----- ----- RESID 17 (H): -60.476 ----- ----- ----- ----- ----- RESID 18 (R): -54.413 ----- ----- ----- ----- ----- RESID 19 (L): -63.922 ----- ----- ----- ----- ----- RESID 20 (V): -70.336 ----- ----- ----- ----- ----- RESID 21 (T): -64.785 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.671 ppm Count: 20 Average Difference: 63.177 +/- 8.116 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 72.900 72.900 120.749 -47.849 RESID 3 (H): N 50.000 50.000 117.355 -67.355 RESID 4 (H): N 61.900 61.900 119.408 -57.508 RESID 5 (I): N 49.600 49.600 118.948 -69.348 RESID 6 (F): N 63.700 63.700 118.735 -55.035 RESID 7 (R): N 50.700 50.700 120.652 -69.952 RESID 8 (G): N 45.600 45.600 107.003 -61.403 RESID 9 (I): N 57.300 57.300 122.749 -65.449 RESID 10 (V): N 54.000 54.000 118.687 -64.687 RESID 11 (H): N 63.100 63.100 120.791 -57.691 RESID 12 (V): N 47.600 47.600 116.305 -68.705 RESID 13 (G): N 43.700 43.700 107.511 -63.811 RESID 14 (K): N 56.700 56.700 122.308 -65.608 RESID 15 (T): N 66.600 66.600 116.472 -49.872 RESID 16 (I): N 39.900 39.900 121.992 -82.092 RESID 17 (H): N 58.600 58.600 119.005 -60.405 RESID 18 (R): N 65.600 65.600 119.577 -53.977 RESID 19 (L): N 53.600 53.600 118.887 -65.287 RESID 20 (V): N 48.400 48.400 116.012 -67.612 RESID 21 (T): N 47.800 47.800 113.647 -65.847 N HA C CA CB H RESID 3 (H): -67.355 ----- ----- ----- ----- ----- RESID 4 (H): -57.508 ----- ----- ----- ----- ----- RESID 5 (I): -69.348 ----- ----- ----- ----- ----- RESID 6 (F): -55.035 ----- ----- ----- ----- ----- RESID 7 (R): -69.952 ----- ----- ----- ----- ----- RESID 8 (G): -61.403 ----- ----- ----- ----- ----- RESID 9 (I): -65.449 ----- ----- ----- ----- ----- RESID 10 (V): -64.687 ----- ----- ----- ----- ----- RESID 11 (H): -57.691 ----- ----- ----- ----- ----- RESID 12 (V): -68.705 ----- ----- ----- ----- ----- RESID 13 (G): -63.811 ----- ----- ----- ----- ----- RESID 14 (K): -65.608 ----- ----- ----- ----- ----- RESID 15 (T): -49.872 ----- ----- ----- ----- ----- RESID 16 (I): -82.092 ----- ----- ----- ----- ----- RESID 17 (H): -60.405 ----- ----- ----- ----- ----- RESID 18 (R): -53.977 ----- ----- ----- ----- ----- RESID 19 (L): -65.287 ----- ----- ----- ----- ----- RESID 20 (V): -67.612 ----- ----- ----- ----- ----- RESID 21 (T): -65.847 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.437 ppm Count: 20 Average Difference: 62.975 +/- 7.847 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 72.900 72.900 121.800 -48.900 RESID 3 (H): N 50.000 50.000 117.559 -67.559 RESID 4 (H): N 61.900 61.900 118.682 -56.782 RESID 5 (I): N 49.600 49.600 119.538 -69.938 RESID 6 (F): N 63.700 63.700 119.547 -55.847 RESID 7 (R): N 50.700 50.700 120.029 -69.329 RESID 8 (G): N 45.600 45.600 106.700 -61.100 RESID 9 (I): N 57.300 57.300 121.984 -64.684 RESID 10 (V): N 54.000 54.000 118.324 -64.324 RESID 11 (H): N 63.100 63.100 119.246 -56.146 RESID 12 (V): N 47.600 47.600 116.305 -68.705 RESID 13 (G): N 43.700 43.700 107.727 -64.027 RESID 14 (K): N 56.700 56.700 122.308 -65.608 RESID 15 (T): N 66.600 66.600 117.500 -50.900 RESID 16 (I): N 39.900 39.900 122.166 -82.266 RESID 17 (H): N 58.600 58.600 118.406 -59.806 RESID 18 (R): N 65.600 65.600 121.134 -55.534 RESID 19 (L): N 53.600 53.600 119.327 -65.727 RESID 20 (V): N 48.400 48.400 118.473 -70.073 RESID 21 (T): N 47.800 47.800 111.642 -63.842 N HA C CA CB H RESID 3 (H): -67.559 ----- ----- ----- ----- ----- RESID 4 (H): -56.782 ----- ----- ----- ----- ----- RESID 5 (I): -69.938 ----- ----- ----- ----- ----- RESID 6 (F): -55.847 ----- ----- ----- ----- ----- RESID 7 (R): -69.329 ----- ----- ----- ----- ----- RESID 8 (G): -61.100 ----- ----- ----- ----- ----- RESID 9 (I): -64.684 ----- ----- ----- ----- ----- RESID 10 (V): -64.324 ----- ----- ----- ----- ----- RESID 11 (H): -56.146 ----- ----- ----- ----- ----- RESID 12 (V): -68.705 ----- ----- ----- ----- ----- RESID 13 (G): -64.027 ----- ----- ----- ----- ----- RESID 14 (K): -65.608 ----- ----- ----- ----- ----- RESID 15 (T): -50.900 ----- ----- ----- ----- ----- RESID 16 (I): -82.266 ----- ----- ----- ----- ----- RESID 17 (H): -59.806 ----- ----- ----- ----- ----- RESID 18 (R): -55.534 ----- ----- ----- ----- ----- RESID 19 (L): -65.727 ----- ----- ----- ----- ----- RESID 20 (V): -70.073 ----- ----- ----- ----- ----- RESID 21 (T): -63.842 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.503 ppm Count: 20 Average Difference: 63.055 +/- 7.728 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 72.900 72.900 120.267 -47.367 RESID 3 (H): N 50.000 50.000 118.011 -68.011 RESID 4 (H): N 61.900 61.900 118.742 -56.842 RESID 5 (I): N 49.600 49.600 119.153 -69.553 RESID 6 (F): N 63.700 63.700 120.696 -56.996 RESID 7 (R): N 50.700 50.700 119.658 -68.958 RESID 8 (G): N 45.600 45.600 106.903 -61.303 RESID 9 (I): N 57.300 57.300 122.946 -65.646 RESID 10 (V): N 54.000 54.000 118.737 -64.737 RESID 11 (H): N 63.100 63.100 119.373 -56.273 RESID 12 (V): N 47.600 47.600 117.498 -69.898 RESID 13 (G): N 43.700 43.700 105.974 -62.274 RESID 14 (K): N 56.700 56.700 122.439 -65.739 RESID 15 (T): N 66.600 66.600 117.113 -50.513 RESID 16 (I): N 39.900 39.900 122.146 -82.246 RESID 17 (H): N 58.600 58.600 119.483 -60.883 RESID 18 (R): N 65.600 65.600 119.507 -53.907 RESID 19 (L): N 53.600 53.600 118.989 -65.389 RESID 20 (V): N 48.400 48.400 118.346 -69.946 RESID 21 (T): N 47.800 47.800 115.028 -67.228 N HA C CA CB H RESID 3 (H): -68.011 ----- ----- ----- ----- ----- RESID 4 (H): -56.842 ----- ----- ----- ----- ----- RESID 5 (I): -69.553 ----- ----- ----- ----- ----- RESID 6 (F): -56.996 ----- ----- ----- ----- ----- RESID 7 (R): -68.958 ----- ----- ----- ----- ----- RESID 8 (G): -61.303 ----- ----- ----- ----- ----- RESID 9 (I): -65.646 ----- ----- ----- ----- ----- RESID 10 (V): -64.737 ----- ----- ----- ----- ----- RESID 11 (H): -56.273 ----- ----- ----- ----- ----- RESID 12 (V): -69.898 ----- ----- ----- ----- ----- RESID 13 (G): -62.274 ----- ----- ----- ----- ----- RESID 14 (K): -65.739 ----- ----- ----- ----- ----- RESID 15 (T): -50.513 ----- ----- ----- ----- ----- RESID 16 (I): -82.246 ----- ----- ----- ----- ----- RESID 17 (H): -60.883 ----- ----- ----- ----- ----- RESID 18 (R): -53.907 ----- ----- ----- ----- ----- RESID 19 (L): -65.389 ----- ----- ----- ----- ----- RESID 20 (V): -69.946 ----- ----- ----- ----- ----- RESID 21 (T): -67.228 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.666 ppm Count: 20 Average Difference: 63.185 +/- 8.014 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 72.900 72.900 122.490 -49.590 RESID 3 (H): N 50.000 50.000 115.596 -65.596 RESID 4 (H): N 61.900 61.900 120.106 -58.206 RESID 5 (I): N 49.600 49.600 119.738 -70.138 RESID 6 (F): N 63.700 63.700 118.073 -54.373 RESID 7 (R): N 50.700 50.700 120.454 -69.754 RESID 8 (G): N 45.600 45.600 106.747 -61.147 RESID 9 (I): N 57.300 57.300 122.754 -65.454 RESID 10 (V): N 54.000 54.000 119.981 -65.981 RESID 11 (H): N 63.100 63.100 119.574 -56.474 RESID 12 (V): N 47.600 47.600 118.445 -70.845 RESID 13 (G): N 43.700 43.700 106.182 -62.482 RESID 14 (K): N 56.700 56.700 121.757 -65.057 RESID 15 (T): N 66.600 66.600 115.932 -49.332 RESID 16 (I): N 39.900 39.900 122.312 -82.412 RESID 17 (H): N 58.600 58.600 118.730 -60.130 RESID 18 (R): N 65.600 65.600 120.591 -54.991 RESID 19 (L): N 53.600 53.600 118.208 -64.608 RESID 20 (V): N 48.400 48.400 118.737 -70.337 RESID 21 (T): N 47.800 47.800 114.129 -66.329 N HA C CA CB H RESID 3 (H): -65.596 ----- ----- ----- ----- ----- RESID 4 (H): -58.206 ----- ----- ----- ----- ----- RESID 5 (I): -70.138 ----- ----- ----- ----- ----- RESID 6 (F): -54.373 ----- ----- ----- ----- ----- RESID 7 (R): -69.754 ----- ----- ----- ----- ----- RESID 8 (G): -61.147 ----- ----- ----- ----- ----- RESID 9 (I): -65.454 ----- ----- ----- ----- ----- RESID 10 (V): -65.981 ----- ----- ----- ----- ----- RESID 11 (H): -56.474 ----- ----- ----- ----- ----- RESID 12 (V): -70.845 ----- ----- ----- ----- ----- RESID 13 (G): -62.482 ----- ----- ----- ----- ----- RESID 14 (K): -65.057 ----- ----- ----- ----- ----- RESID 15 (T): -49.332 ----- ----- ----- ----- ----- RESID 16 (I): -82.412 ----- ----- ----- ----- ----- RESID 17 (H): -60.130 ----- ----- ----- ----- ----- RESID 18 (R): -54.991 ----- ----- ----- ----- ----- RESID 19 (L): -64.608 ----- ----- ----- ----- ----- RESID 20 (V): -70.337 ----- ----- ----- ----- ----- RESID 21 (T): -66.329 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.639 ppm Count: 20 Average Difference: 63.162 +/- 7.982 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 72.900 72.900 122.131 -49.231 RESID 3 (H): N 50.000 50.000 115.780 -65.780 RESID 4 (H): N 61.900 61.900 120.266 -58.366 RESID 5 (I): N 49.600 49.600 119.872 -70.272 RESID 6 (F): N 63.700 63.700 119.932 -56.232 RESID 7 (R): N 50.700 50.700 118.309 -67.609 RESID 8 (G): N 45.600 45.600 107.529 -61.929 RESID 9 (I): N 57.300 57.300 122.416 -65.116 RESID 10 (V): N 54.000 54.000 119.662 -65.662 RESID 11 (H): N 63.100 63.100 119.610 -56.510 RESID 12 (V): N 47.600 47.600 119.012 -71.412 RESID 13 (G): N 43.700 43.700 106.739 -63.039 RESID 14 (K): N 56.700 56.700 122.665 -65.965 RESID 15 (T): N 66.600 66.600 117.220 -50.620 RESID 16 (I): N 39.900 39.900 121.943 -82.043 RESID 17 (H): N 58.600 58.600 119.336 -60.736 RESID 18 (R): N 65.600 65.600 119.448 -53.848 RESID 19 (L): N 53.600 53.600 120.939 -67.339 RESID 20 (V): N 48.400 48.400 117.416 -69.016 RESID 21 (T): N 47.800 47.800 113.013 -65.213 N HA C CA CB H RESID 3 (H): -65.780 ----- ----- ----- ----- ----- RESID 4 (H): -58.366 ----- ----- ----- ----- ----- RESID 5 (I): -70.272 ----- ----- ----- ----- ----- RESID 6 (F): -56.232 ----- ----- ----- ----- ----- RESID 7 (R): -67.609 ----- ----- ----- ----- ----- RESID 8 (G): -61.929 ----- ----- ----- ----- ----- RESID 9 (I): -65.116 ----- ----- ----- ----- ----- RESID 10 (V): -65.662 ----- ----- ----- ----- ----- RESID 11 (H): -56.510 ----- ----- ----- ----- ----- RESID 12 (V): -71.412 ----- ----- ----- ----- ----- RESID 13 (G): -63.039 ----- ----- ----- ----- ----- RESID 14 (K): -65.965 ----- ----- ----- ----- ----- RESID 15 (T): -50.620 ----- ----- ----- ----- ----- RESID 16 (I): -82.043 ----- ----- ----- ----- ----- RESID 17 (H): -60.736 ----- ----- ----- ----- ----- RESID 18 (R): -53.848 ----- ----- ----- ----- ----- RESID 19 (L): -67.339 ----- ----- ----- ----- ----- RESID 20 (V): -69.016 ----- ----- ----- ----- ----- RESID 21 (T): -65.213 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.744 ppm Count: 20 Average Difference: 63.297 +/- 7.733 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 72.900 72.900 120.461 -47.561 RESID 3 (H): N 50.000 50.000 117.101 -67.101 RESID 4 (H): N 61.900 61.900 118.304 -56.404 RESID 5 (I): N 49.600 49.600 120.525 -70.925 RESID 6 (F): N 63.700 63.700 118.518 -54.818 RESID 7 (R): N 50.700 50.700 119.330 -68.630 RESID 8 (G): N 45.600 45.600 107.920 -62.320 RESID 9 (I): N 57.300 57.300 118.584 -61.284 RESID 10 (V): N 54.000 54.000 120.811 -66.811 RESID 11 (H): N 63.100 63.100 119.766 -56.666 RESID 12 (V): N 47.600 47.600 117.520 -69.920 RESID 13 (G): N 43.700 43.700 105.702 -62.002 RESID 14 (K): N 56.700 56.700 122.262 -65.562 RESID 15 (T): N 66.600 66.600 114.301 -47.701 RESID 16 (I): N 39.900 39.900 122.286 -82.386 RESID 17 (H): N 58.600 58.600 117.670 -59.070 RESID 18 (R): N 65.600 65.600 121.482 -55.882 RESID 19 (L): N 53.600 53.600 118.413 -64.813 RESID 20 (V): N 48.400 48.400 116.377 -67.977 RESID 21 (T): N 47.800 47.800 113.697 -65.897 N HA C CA CB H RESID 3 (H): -67.101 ----- ----- ----- ----- ----- RESID 4 (H): -56.404 ----- ----- ----- ----- ----- RESID 5 (I): -70.925 ----- ----- ----- ----- ----- RESID 6 (F): -54.818 ----- ----- ----- ----- ----- RESID 7 (R): -68.630 ----- ----- ----- ----- ----- RESID 8 (G): -62.320 ----- ----- ----- ----- ----- RESID 9 (I): -61.284 ----- ----- ----- ----- ----- RESID 10 (V): -66.811 ----- ----- ----- ----- ----- RESID 11 (H): -56.666 ----- ----- ----- ----- ----- RESID 12 (V): -69.920 ----- ----- ----- ----- ----- RESID 13 (G): -62.002 ----- ----- ----- ----- ----- RESID 14 (K): -65.562 ----- ----- ----- ----- ----- RESID 15 (T): -47.701 ----- ----- ----- ----- ----- RESID 16 (I): -82.386 ----- ----- ----- ----- ----- RESID 17 (H): -59.070 ----- ----- ----- ----- ----- RESID 18 (R): -55.882 ----- ----- ----- ----- ----- RESID 19 (L): -64.813 ----- ----- ----- ----- ----- RESID 20 (V): -67.977 ----- ----- ----- ----- ----- RESID 21 (T): -65.897 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.197 ppm Count: 20 Average Difference: 62.687 +/- 8.221 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 72.900 72.900 120.719 -47.819 RESID 3 (H): N 50.000 50.000 117.048 -67.048 RESID 4 (H): N 61.900 61.900 118.947 -57.047 RESID 5 (I): N 49.600 49.600 119.954 -70.354 RESID 6 (F): N 63.700 63.700 118.234 -54.534 RESID 7 (R): N 50.700 50.700 120.815 -70.115 RESID 8 (G): N 45.600 45.600 106.636 -61.036 RESID 9 (I): N 57.300 57.300 122.634 -65.334 RESID 10 (V): N 54.000 54.000 118.721 -64.721 RESID 11 (H): N 63.100 63.100 119.851 -56.751 RESID 12 (V): N 47.600 47.600 114.931 -67.331 RESID 13 (G): N 43.700 43.700 107.041 -63.341 RESID 14 (K): N 56.700 56.700 122.821 -66.121 RESID 15 (T): N 66.600 66.600 116.287 -49.687 RESID 16 (I): N 39.900 39.900 121.841 -81.941 RESID 17 (H): N 58.600 58.600 119.472 -60.872 RESID 18 (R): N 65.600 65.600 119.708 -54.108 RESID 19 (L): N 53.600 53.600 118.584 -64.984 RESID 20 (V): N 48.400 48.400 119.803 -71.403 RESID 21 (T): N 47.800 47.800 113.185 -65.385 N HA C CA CB H RESID 3 (H): -67.048 ----- ----- ----- ----- ----- RESID 4 (H): -57.047 ----- ----- ----- ----- ----- RESID 5 (I): -70.354 ----- ----- ----- ----- ----- RESID 6 (F): -54.534 ----- ----- ----- ----- ----- RESID 7 (R): -70.115 ----- ----- ----- ----- ----- RESID 8 (G): -61.036 ----- ----- ----- ----- ----- RESID 9 (I): -65.334 ----- ----- ----- ----- ----- RESID 10 (V): -64.721 ----- ----- ----- ----- ----- RESID 11 (H): -56.751 ----- ----- ----- ----- ----- RESID 12 (V): -67.331 ----- ----- ----- ----- ----- RESID 13 (G): -63.341 ----- ----- ----- ----- ----- RESID 14 (K): -66.121 ----- ----- ----- ----- ----- RESID 15 (T): -49.687 ----- ----- ----- ----- ----- RESID 16 (I): -81.941 ----- ----- ----- ----- ----- RESID 17 (H): -60.872 ----- ----- ----- ----- ----- RESID 18 (R): -54.108 ----- ----- ----- ----- ----- RESID 19 (L): -64.984 ----- ----- ----- ----- ----- RESID 20 (V): -71.403 ----- ----- ----- ----- ----- RESID 21 (T): -65.385 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 63.486 ppm Count: 20 Average Difference: 62.997 +/- 8.073 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