For BMRB entry 19132: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 4.969 -0.037 RESID 2 (C): H 8.353 8.353 8.423 -0.070 RESID 6 (P): HA 4.260 4.260 4.317 -0.057 RESID 7 (W): HA 4.789 4.789 4.798 -0.009 RESID 7 (W): H 6.519 6.519 8.076 -1.557 N HA C CA CB H RESID 6 (P): ----- -0.057 ----- ----- ----- ----- RESID 7 (W): ----- -0.009 ----- ----- ----- -1.557 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.040 ppm Count: 3 Average Difference: 0.034 +/- 0.024 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: 1.102 ppm Count: 2 Average Difference: 0.813 +/- 1.051 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 5.179 -0.247 RESID 2 (C): H 8.353 8.353 8.171 0.182 RESID 6 (P): HA 4.260 4.260 4.387 -0.127 RESID 7 (W): HA 4.789 4.789 4.784 0.005 RESID 7 (W): H 6.519 6.519 8.063 -1.544 N HA C CA CB H RESID 6 (P): ----- -0.127 ----- ----- ----- ----- RESID 7 (W): ----- 0.005 ----- ----- ----- -1.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 3 Average Difference: 0.123 +/- 0.126 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: 1.100 ppm Count: 2 Average Difference: 0.681 +/- 1.221 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 5.130 -0.198 RESID 2 (C): H 8.353 8.353 8.214 0.139 RESID 6 (P): HA 4.260 4.260 4.199 0.061 RESID 7 (W): HA 4.789 4.789 4.834 -0.045 RESID 7 (W): H 6.519 6.519 7.980 -1.461 N HA C CA CB H RESID 6 (P): ----- 0.061 ----- ----- ----- ----- RESID 7 (W): ----- -0.045 ----- ----- ----- -1.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.122 ppm Count: 3 Average Difference: 0.061 +/- 0.130 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: 1.038 ppm Count: 2 Average Difference: 0.661 +/- 1.132 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 4.900 0.032 RESID 2 (C): H 8.353 8.353 8.455 -0.102 RESID 6 (P): HA 4.260 4.260 4.335 -0.075 RESID 7 (W): HA 4.789 4.789 4.811 -0.022 RESID 7 (W): H 6.519 6.519 8.051 -1.532 N HA C CA CB H RESID 6 (P): ----- -0.075 ----- ----- ----- ----- RESID 7 (W): ----- -0.022 ----- ----- ----- -1.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.049 ppm Count: 3 Average Difference: 0.022 +/- 0.054 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: 1.085 ppm Count: 2 Average Difference: 0.817 +/- 1.011 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 5.166 -0.234 RESID 2 (C): H 8.353 8.353 8.208 0.145 RESID 6 (P): HA 4.260 4.260 4.374 -0.114 RESID 7 (W): HA 4.789 4.789 4.789 0.000 RESID 7 (W): H 6.519 6.519 8.104 -1.585 N HA C CA CB H RESID 6 (P): ----- -0.114 ----- ----- ----- ----- RESID 7 (W): ----- 0.000 ----- ----- ----- -1.585 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 3 Average Difference: 0.116 +/- 0.117 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: 1.125 ppm Count: 2 Average Difference: 0.720 +/- 1.223 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 4.801 0.131 RESID 2 (C): H 8.353 8.353 8.446 -0.093 RESID 6 (P): HA 4.260 4.260 4.172 0.088 RESID 7 (W): HA 4.789 4.789 4.841 -0.052 RESID 7 (W): H 6.519 6.519 7.908 -1.389 N HA C CA CB H RESID 6 (P): ----- 0.088 ----- ----- ----- ----- RESID 7 (W): ----- -0.052 ----- ----- ----- -1.389 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.096 ppm Count: 3 Average Difference: -0.056 +/- 0.096 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: 0.984 ppm Count: 2 Average Difference: 0.741 +/- 0.917 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 4.943 -0.011 RESID 2 (C): H 8.353 8.353 8.403 -0.050 RESID 6 (P): HA 4.260 4.260 4.204 0.056 RESID 7 (W): HA 4.789 4.789 4.829 -0.040 RESID 7 (W): H 6.519 6.519 8.036 -1.517 N HA C CA CB H RESID 6 (P): ----- 0.056 ----- ----- ----- ----- RESID 7 (W): ----- -0.040 ----- ----- ----- -1.517 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.040 ppm Count: 3 Average Difference: -0.002 +/- 0.050 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: 1.074 ppm Count: 2 Average Difference: 0.784 +/- 1.038 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 4.973 -0.041 RESID 2 (C): H 8.353 8.353 8.317 0.036 RESID 6 (P): HA 4.260 4.260 4.170 0.090 RESID 7 (W): HA 4.789 4.789 4.847 -0.058 RESID 7 (W): H 6.519 6.519 7.872 -1.353 N HA C CA CB H RESID 6 (P): ----- 0.090 ----- ----- ----- ----- RESID 7 (W): ----- -0.058 ----- ----- ----- -1.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.067 ppm Count: 3 Average Difference: 0.003 +/- 0.081 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: 0.957 ppm Count: 2 Average Difference: 0.658 +/- 0.982 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 5.180 -0.248 RESID 2 (C): H 8.353 8.353 8.133 0.220 RESID 6 (P): HA 4.260 4.260 4.219 0.041 RESID 7 (W): HA 4.789 4.789 4.836 -0.047 RESID 7 (W): H 6.519 6.519 7.952 -1.433 N HA C CA CB H RESID 6 (P): ----- 0.041 ----- ----- ----- ----- RESID 7 (W): ----- -0.047 ----- ----- ----- -1.433 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 3 Average Difference: 0.085 +/- 0.148 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: 1.025 ppm Count: 2 Average Difference: 0.606 +/- 1.169 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.932 4.932 5.133 -0.201 RESID 2 (C): H 8.353 8.353 8.372 -0.019 RESID 6 (P): HA 4.260 4.260 4.391 -0.131 RESID 7 (W): HA 4.789 4.789 4.800 -0.011 RESID 7 (W): H 6.519 6.519 8.031 -1.512 N HA C CA CB H RESID 6 (P): ----- -0.131 ----- ----- ----- ----- RESID 7 (W): ----- -0.011 ----- ----- ----- -1.512 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 3 Average Difference: 0.115 +/- 0.096 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: 1.069 ppm Count: 2 Average Difference: 0.765 +/- 1.056 ppm