For BMRB entry 25234: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.220 -0.620 RESID 30 (A): CB 19.100 19.100 18.103 0.997 RESID 31 (S): CA 63.800 63.800 62.694 1.106 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.997 ----- RESID 31 (S): ----- ----- ----- 1.106 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.897 ppm Count: 2 Average Difference: -0.243 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 1 Average Difference: -0.997 +/- 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 27 (V): CA 65.600 65.600 66.289 -0.689 RESID 30 (A): CB 19.100 19.100 18.117 0.983 RESID 31 (S): CA 63.800 63.800 62.663 1.137 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.983 ----- RESID 31 (S): ----- ----- ----- 1.137 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.940 ppm Count: 2 Average Difference: -0.224 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 1 Average Difference: -0.983 +/- 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 27 (V): CA 65.600 65.600 66.661 -1.061 RESID 30 (A): CB 19.100 19.100 17.819 1.281 RESID 31 (S): CA 63.800 63.800 61.790 2.010 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.281 ----- RESID 31 (S): ----- ----- ----- 2.010 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.607 ppm Count: 2 Average Difference: -0.475 +/- 2.171 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 1 Average Difference: -1.281 +/- 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 27 (V): CA 65.600 65.600 66.475 -0.875 RESID 30 (A): CB 19.100 19.100 18.182 0.918 RESID 31 (S): CA 63.800 63.800 61.282 2.518 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.918 ----- RESID 31 (S): ----- ----- ----- 2.518 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.885 ppm Count: 2 Average Difference: -0.821 +/- 2.399 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 1 Average Difference: -0.918 +/- 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 27 (V): CA 65.600 65.600 66.301 -0.701 RESID 30 (A): CB 19.100 19.100 17.932 1.168 RESID 31 (S): CA 63.800 63.800 61.731 2.069 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.168 ----- RESID 31 (S): ----- ----- ----- 2.069 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.545 ppm Count: 2 Average Difference: -0.684 +/- 1.959 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 1 Average Difference: -1.168 +/- 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 27 (V): CA 65.600 65.600 66.253 -0.653 RESID 30 (A): CB 19.100 19.100 17.835 1.264 RESID 31 (S): CA 63.800 63.800 61.676 2.124 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.264 ----- RESID 31 (S): ----- ----- ----- 2.124 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.571 ppm Count: 2 Average Difference: -0.735 +/- 1.963 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 1 Average Difference: -1.264 +/- 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 27 (V): CA 65.600 65.600 66.992 -1.392 RESID 30 (A): CB 19.100 19.100 18.143 0.957 RESID 31 (S): CA 63.800 63.800 61.518 2.282 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.957 ----- RESID 31 (S): ----- ----- ----- 2.282 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.890 ppm Count: 2 Average Difference: -0.445 +/- 2.598 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 1 Average Difference: -0.957 +/- 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 27 (V): CA 65.600 65.600 65.830 -0.230 RESID 30 (A): CB 19.100 19.100 18.102 0.998 RESID 31 (S): CA 63.800 63.800 61.647 2.153 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.998 ----- RESID 31 (S): ----- ----- ----- 2.153 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.531 ppm Count: 2 Average Difference: -0.961 +/- 1.685 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 1 Average Difference: -0.998 +/- 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 27 (V): CA 65.600 65.600 65.484 0.117 RESID 30 (A): CB 19.100 19.100 17.997 1.103 RESID 31 (S): CA 63.800 63.800 62.376 1.424 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.103 ----- RESID 31 (S): ----- ----- ----- 1.424 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.010 ppm Count: 2 Average Difference: -0.770 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 1 Average Difference: -1.103 +/- 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 27 (V): CA 65.600 65.600 66.266 -0.666 RESID 30 (A): CB 19.100 19.100 18.088 1.012 RESID 31 (S): CA 63.800 63.800 62.023 1.777 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.012 ----- RESID 31 (S): ----- ----- ----- 1.777 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.342 ppm Count: 2 Average Difference: -0.556 +/- 1.728 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 1 Average Difference: -1.012 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 65.730 -0.130 RESID 30 (A): CB 19.100 19.100 18.027 1.073 RESID 31 (S): CA 63.800 63.800 62.306 1.494 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.073 ----- RESID 31 (S): ----- ----- ----- 1.494 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.060 ppm Count: 2 Average Difference: -0.682 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 1 Average Difference: -1.073 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.095 -0.495 RESID 30 (A): CB 19.100 19.100 18.041 1.059 RESID 31 (S): CA 63.800 63.800 62.123 1.677 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.059 ----- RESID 31 (S): ----- ----- ----- 1.677 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.237 ppm Count: 2 Average Difference: -0.591 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 1 Average Difference: -1.059 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.036 -0.436 RESID 30 (A): CB 19.100 19.100 18.131 0.969 RESID 31 (S): CA 63.800 63.800 61.679 2.121 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.969 ----- RESID 31 (S): ----- ----- ----- 2.121 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.531 ppm Count: 2 Average Difference: -0.843 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 1 Average Difference: -0.969 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.654 -1.054 RESID 30 (A): CB 19.100 19.100 18.022 1.078 RESID 31 (S): CA 63.800 63.800 62.560 1.240 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.078 ----- RESID 31 (S): ----- ----- ----- 1.240 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.151 ppm Count: 2 Average Difference: -0.093 +/- 1.622 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 1 Average Difference: -1.078 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.322 -0.722 RESID 30 (A): CB 19.100 19.100 17.899 1.201 RESID 31 (S): CA 63.800 63.800 61.843 1.957 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.201 ----- RESID 31 (S): ----- ----- ----- 1.957 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.475 ppm Count: 2 Average Difference: -0.618 +/- 1.894 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 1 Average Difference: -1.201 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 65.712 -0.112 RESID 30 (A): CB 19.100 19.100 17.944 1.156 RESID 31 (S): CA 63.800 63.800 61.902 1.898 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.156 ----- RESID 31 (S): ----- ----- ----- 1.898 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.345 ppm Count: 2 Average Difference: -0.893 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 1 Average Difference: -1.156 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.081 -0.481 RESID 30 (A): CB 19.100 19.100 17.882 1.218 RESID 31 (S): CA 63.800 63.800 61.315 2.485 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 1.218 ----- RESID 31 (S): ----- ----- ----- 2.485 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.790 ppm Count: 2 Average Difference: -1.002 +/- 2.097 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 1 Average Difference: -1.218 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.600 -1.000 RESID 30 (A): CB 19.100 19.100 18.221 0.879 RESID 31 (S): CA 63.800 63.800 61.199 2.601 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.879 ----- RESID 31 (S): ----- ----- ----- 2.601 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.970 ppm Count: 2 Average Difference: -0.801 +/- 2.546 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 1 Average Difference: -0.879 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.426 -0.826 RESID 30 (A): CB 19.100 19.100 18.105 0.995 RESID 31 (S): CA 63.800 63.800 62.618 1.182 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.995 ----- RESID 31 (S): ----- ----- ----- 1.182 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.020 ppm Count: 2 Average Difference: -0.178 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 1 Average Difference: -0.995 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 27 (V): CA 65.600 65.600 66.176 -0.576 RESID 30 (A): CB 19.100 19.100 18.428 0.672 RESID 31 (S): CA 63.800 63.800 61.173 2.627 N HA C CA CB H RESID 30 (A): ----- ----- ----- ----- 0.672 ----- RESID 31 (S): ----- ----- ----- 2.627 ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.902 ppm Count: 2 Average Difference: -1.025 +/- 2.265 ppm DATA CS_STAT_INFO CB RMS: 0.672 ppm Count: 1 Average Difference: -0.672 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm