For BMRB entry 25537: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.847 0.103 RESID 2 (V): H 8.640 8.640 8.462 0.178 RESID 3 (A): HA 4.160 4.160 4.123 0.037 RESID 3 (A): H 8.230 8.230 8.210 0.020 RESID 4 (G): H 8.090 8.090 7.836 0.254 RESID 5 (R): HA 4.220 4.220 4.451 -0.231 RESID 5 (R): H 7.950 7.950 7.963 -0.013 RESID 6 (A): HA 4.240 4.240 4.126 0.114 RESID 6 (A): H 8.150 8.150 7.662 0.488 RESID 7 (Q): HA 4.250 4.250 4.371 -0.121 RESID 7 (Q): H 7.920 7.920 8.036 -0.116 RESID 8 (G): H 8.140 8.140 7.764 0.376 N HA C CA CB H RESID 3 (A): ----- 0.037 ----- ----- ----- 0.020 RESID 4 (G): ----- ----- ----- ----- ----- 0.254 RESID 5 (R): ----- -0.231 ----- ----- ----- -0.013 RESID 6 (A): ----- 0.114 ----- ----- ----- 0.488 RESID 7 (Q): ----- -0.121 ----- ----- ----- -0.116 RESID 8 (G): ----- ----- ----- ----- ----- 0.376 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 7 Average Difference: -0.052 +/- 0.184 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: 0.264 ppm Count: 7 Average Difference: -0.170 +/- 0.219 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.936 0.014 RESID 2 (V): H 8.640 8.640 8.608 0.032 RESID 3 (A): HA 4.160 4.160 4.153 0.007 RESID 3 (A): H 8.230 8.230 8.357 -0.127 RESID 4 (G): H 8.090 8.090 7.700 0.390 RESID 5 (R): HA 4.220 4.220 4.525 -0.305 RESID 5 (R): H 7.950 7.950 7.705 0.245 RESID 6 (A): HA 4.240 4.240 4.085 0.155 RESID 6 (A): H 8.150 8.150 8.252 -0.102 RESID 7 (Q): HA 4.250 4.250 4.407 -0.157 RESID 7 (Q): H 7.920 7.920 8.099 -0.179 RESID 8 (G): H 8.140 8.140 8.000 0.140 N HA C CA CB H RESID 3 (A): ----- 0.007 ----- ----- ----- -0.127 RESID 4 (G): ----- ----- ----- ----- ----- 0.390 RESID 5 (R): ----- -0.305 ----- ----- ----- 0.245 RESID 6 (A): ----- 0.155 ----- ----- ----- -0.102 RESID 7 (Q): ----- -0.157 ----- ----- ----- -0.179 RESID 8 (G): ----- ----- ----- ----- ----- 0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 7 Average Difference: -0.029 +/- 0.208 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: 0.204 ppm Count: 7 Average Difference: -0.057 +/- 0.212 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.898 0.052 RESID 2 (V): H 8.640 8.640 8.675 -0.035 RESID 3 (A): HA 4.160 4.160 4.152 0.008 RESID 3 (A): H 8.230 8.230 7.697 0.533 RESID 4 (G): H 8.090 8.090 7.759 0.331 RESID 5 (R): HA 4.220 4.220 4.454 -0.234 RESID 5 (R): H 7.950 7.950 7.784 0.166 RESID 6 (A): HA 4.240 4.240 4.103 0.137 RESID 6 (A): H 8.150 8.150 7.658 0.492 RESID 7 (Q): HA 4.250 4.250 4.397 -0.147 RESID 7 (Q): H 7.920 7.920 8.053 -0.133 RESID 8 (G): H 8.140 8.140 7.742 0.398 N HA C CA CB H RESID 3 (A): ----- 0.008 ----- ----- ----- 0.533 RESID 4 (G): ----- ----- ----- ----- ----- 0.331 RESID 5 (R): ----- -0.234 ----- ----- ----- 0.166 RESID 6 (A): ----- 0.137 ----- ----- ----- 0.492 RESID 7 (Q): ----- -0.147 ----- ----- ----- -0.133 RESID 8 (G): ----- ----- ----- ----- ----- 0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 7 Average Difference: -0.028 +/- 0.185 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: 0.347 ppm Count: 7 Average Difference: -0.250 +/- 0.259 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.857 0.093 RESID 2 (V): H 8.640 8.640 8.640 -0.000 RESID 3 (A): HA 4.160 4.160 4.189 -0.029 RESID 3 (A): H 8.230 8.230 8.262 -0.032 RESID 4 (G): H 8.090 8.090 7.972 0.118 RESID 5 (R): HA 4.220 4.220 4.395 -0.175 RESID 5 (R): H 7.950 7.950 7.663 0.287 RESID 6 (A): HA 4.240 4.240 4.121 0.119 RESID 6 (A): H 8.150 8.150 7.548 0.602 RESID 7 (Q): HA 4.250 4.250 4.411 -0.161 RESID 7 (Q): H 7.920 7.920 7.976 -0.056 RESID 8 (G): H 8.140 8.140 7.784 0.356 N HA C CA CB H RESID 3 (A): ----- -0.029 ----- ----- ----- -0.032 RESID 4 (G): ----- ----- ----- ----- ----- 0.118 RESID 5 (R): ----- -0.175 ----- ----- ----- 0.287 RESID 6 (A): ----- 0.119 ----- ----- ----- 0.602 RESID 7 (Q): ----- -0.161 ----- ----- ----- -0.056 RESID 8 (G): ----- ----- ----- ----- ----- 0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 7 Average Difference: -0.049 +/- 0.178 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: 0.290 ppm Count: 7 Average Difference: -0.182 +/- 0.244 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.871 0.079 RESID 2 (V): H 8.640 8.640 8.673 -0.033 RESID 3 (A): HA 4.160 4.160 4.302 -0.142 RESID 3 (A): H 8.230 8.230 8.377 -0.147 RESID 4 (G): H 8.090 8.090 7.665 0.425 RESID 5 (R): HA 4.220 4.220 4.392 -0.172 RESID 5 (R): H 7.950 7.950 7.748 0.202 RESID 6 (A): HA 4.240 4.240 4.062 0.178 RESID 6 (A): H 8.150 8.150 8.009 0.141 RESID 7 (Q): HA 4.250 4.250 4.386 -0.136 RESID 7 (Q): H 7.920 7.920 8.043 -0.123 RESID 8 (G): H 8.140 8.140 7.799 0.341 N HA C CA CB H RESID 3 (A): ----- -0.142 ----- ----- ----- -0.147 RESID 4 (G): ----- ----- ----- ----- ----- 0.425 RESID 5 (R): ----- -0.172 ----- ----- ----- 0.202 RESID 6 (A): ----- 0.178 ----- ----- ----- 0.141 RESID 7 (Q): ----- -0.136 ----- ----- ----- -0.123 RESID 8 (G): ----- ----- ----- ----- ----- 0.341 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 7 Average Difference: -0.026 +/- 0.209 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: 0.238 ppm Count: 7 Average Difference: -0.115 +/- 0.225 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.928 0.022 RESID 2 (V): H 8.640 8.640 8.453 0.187 RESID 3 (A): HA 4.160 4.160 4.178 -0.018 RESID 3 (A): H 8.230 8.230 8.254 -0.024 RESID 4 (G): H 8.090 8.090 8.220 -0.130 RESID 5 (R): HA 4.220 4.220 4.470 -0.250 RESID 5 (R): H 7.950 7.950 7.829 0.121 RESID 6 (A): HA 4.240 4.240 4.109 0.131 RESID 6 (A): H 8.150 8.150 7.677 0.473 RESID 7 (Q): HA 4.250 4.250 4.414 -0.164 RESID 7 (Q): H 7.920 7.920 8.057 -0.137 RESID 8 (G): H 8.140 8.140 7.790 0.350 N HA C CA CB H RESID 3 (A): ----- -0.018 ----- ----- ----- -0.024 RESID 4 (G): ----- ----- ----- ----- ----- -0.130 RESID 5 (R): ----- -0.250 ----- ----- ----- 0.121 RESID 6 (A): ----- 0.131 ----- ----- ----- 0.473 RESID 7 (Q): ----- -0.164 ----- ----- ----- -0.137 RESID 8 (G): ----- ----- ----- ----- ----- 0.350 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 7 Average Difference: -0.003 +/- 0.166 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: 0.249 ppm Count: 7 Average Difference: -0.120 +/- 0.235 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.812 0.138 RESID 2 (V): H 8.640 8.640 8.634 0.006 RESID 3 (A): HA 4.160 4.160 4.102 0.058 RESID 3 (A): H 8.230 8.230 8.363 -0.133 RESID 4 (G): H 8.090 8.090 8.229 -0.139 RESID 5 (R): HA 4.220 4.220 4.474 -0.254 RESID 5 (R): H 7.950 7.950 7.946 0.004 RESID 6 (A): HA 4.240 4.240 4.106 0.134 RESID 6 (A): H 8.150 8.150 7.706 0.444 RESID 7 (Q): HA 4.250 4.250 4.412 -0.162 RESID 7 (Q): H 7.920 7.920 8.150 -0.230 RESID 8 (G): H 8.140 8.140 7.725 0.415 N HA C CA CB H RESID 3 (A): ----- 0.058 ----- ----- ----- -0.133 RESID 4 (G): ----- ----- ----- ----- ----- -0.139 RESID 5 (R): ----- -0.254 ----- ----- ----- 0.004 RESID 6 (A): ----- 0.134 ----- ----- ----- 0.444 RESID 7 (Q): ----- -0.162 ----- ----- ----- -0.230 RESID 8 (G): ----- ----- ----- ----- ----- 0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 7 Average Difference: -0.045 +/- 0.192 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: 0.256 ppm Count: 7 Average Difference: -0.052 +/- 0.271 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.905 0.045 RESID 2 (V): H 8.640 8.640 8.546 0.094 RESID 3 (A): HA 4.160 4.160 4.130 0.030 RESID 3 (A): H 8.230 8.230 8.059 0.171 RESID 4 (G): H 8.090 8.090 7.527 0.563 RESID 5 (R): HA 4.220 4.220 4.292 -0.072 RESID 5 (R): H 7.950 7.950 7.822 0.128 RESID 6 (A): HA 4.240 4.240 4.124 0.116 RESID 6 (A): H 8.150 8.150 7.397 0.753 RESID 7 (Q): HA 4.250 4.250 4.407 -0.157 RESID 7 (Q): H 7.920 7.920 7.909 0.011 RESID 8 (G): H 8.140 8.140 7.682 0.458 N HA C CA CB H RESID 3 (A): ----- 0.030 ----- ----- ----- 0.171 RESID 4 (G): ----- ----- ----- ----- ----- 0.563 RESID 5 (R): ----- -0.072 ----- ----- ----- 0.128 RESID 6 (A): ----- 0.116 ----- ----- ----- 0.753 RESID 7 (Q): ----- -0.157 ----- ----- ----- 0.011 RESID 8 (G): ----- ----- ----- ----- ----- 0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 7 Average Difference: -0.087 +/- 0.190 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: 0.405 ppm Count: 7 Average Difference: -0.311 +/- 0.280 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 4.267 -0.317 RESID 2 (V): H 8.640 8.640 8.332 0.308 RESID 3 (A): HA 4.160 4.160 4.203 -0.043 RESID 3 (A): H 8.230 8.230 8.351 -0.121 RESID 4 (G): H 8.090 8.090 7.888 0.202 RESID 5 (R): HA 4.220 4.220 4.403 -0.183 RESID 5 (R): H 7.950 7.950 7.937 0.013 RESID 6 (A): HA 4.240 4.240 4.083 0.157 RESID 6 (A): H 8.150 8.150 7.655 0.495 RESID 7 (Q): HA 4.250 4.250 4.372 -0.122 RESID 7 (Q): H 7.920 7.920 8.087 -0.167 RESID 8 (G): H 8.140 8.140 7.784 0.356 N HA C CA CB H RESID 3 (A): ----- -0.043 ----- ----- ----- -0.121 RESID 4 (G): ----- ----- ----- ----- ----- 0.202 RESID 5 (R): ----- -0.183 ----- ----- ----- 0.013 RESID 6 (A): ----- 0.157 ----- ----- ----- 0.495 RESID 7 (Q): ----- -0.122 ----- ----- ----- -0.167 RESID 8 (G): ----- ----- ----- ----- ----- 0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 7 Average Difference: -0.017 +/- 0.251 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: 0.280 ppm Count: 7 Average Difference: -0.155 +/- 0.252 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.767 0.183 RESID 2 (V): H 8.640 8.640 8.399 0.241 RESID 3 (A): HA 4.160 4.160 4.174 -0.014 RESID 3 (A): H 8.230 8.230 8.259 -0.029 RESID 4 (G): H 8.090 8.090 8.204 -0.114 RESID 5 (R): HA 4.220 4.220 4.535 -0.315 RESID 5 (R): H 7.950 7.950 7.801 0.149 RESID 6 (A): HA 4.240 4.240 4.119 0.121 RESID 6 (A): H 8.150 8.150 7.830 0.320 RESID 7 (Q): HA 4.250 4.250 4.384 -0.134 RESID 7 (Q): H 7.920 7.920 8.038 -0.118 RESID 8 (G): H 8.140 8.140 7.775 0.365 N HA C CA CB H RESID 3 (A): ----- -0.014 ----- ----- ----- -0.029 RESID 4 (G): ----- ----- ----- ----- ----- -0.114 RESID 5 (R): ----- -0.315 ----- ----- ----- 0.149 RESID 6 (A): ----- 0.121 ----- ----- ----- 0.320 RESID 7 (Q): ----- -0.134 ----- ----- ----- -0.118 RESID 8 (G): ----- ----- ----- ----- ----- 0.365 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 7 Average Difference: -0.031 +/- 0.218 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: 0.222 ppm Count: 7 Average Difference: -0.116 +/- 0.204 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.829 0.121 RESID 2 (V): H 8.640 8.640 8.491 0.149 RESID 3 (A): HA 4.160 4.160 4.291 -0.131 RESID 3 (A): H 8.230 8.230 8.354 -0.124 RESID 4 (G): H 8.090 8.090 7.795 0.295 RESID 5 (R): HA 4.220 4.220 4.476 -0.256 RESID 5 (R): H 7.950 7.950 7.537 0.413 RESID 6 (A): HA 4.240 4.240 4.104 0.136 RESID 6 (A): H 8.150 8.150 7.746 0.404 RESID 7 (Q): HA 4.250 4.250 4.379 -0.129 RESID 7 (Q): H 7.920 7.920 8.087 -0.167 RESID 8 (G): H 8.140 8.140 7.755 0.385 N HA C CA CB H RESID 3 (A): ----- -0.131 ----- ----- ----- -0.124 RESID 4 (G): ----- ----- ----- ----- ----- 0.295 RESID 5 (R): ----- -0.256 ----- ----- ----- 0.413 RESID 6 (A): ----- 0.136 ----- ----- ----- 0.404 RESID 7 (Q): ----- -0.129 ----- ----- ----- -0.167 RESID 8 (G): ----- ----- ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 7 Average Difference: -0.024 +/- 0.199 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: 0.301 ppm Count: 7 Average Difference: -0.194 +/- 0.249 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.864 0.086 RESID 2 (V): H 8.640 8.640 8.610 0.030 RESID 3 (A): HA 4.160 4.160 4.186 -0.026 RESID 3 (A): H 8.230 8.230 8.167 0.063 RESID 4 (G): H 8.090 8.090 8.032 0.058 RESID 5 (R): HA 4.220 4.220 4.434 -0.214 RESID 5 (R): H 7.950 7.950 7.593 0.357 RESID 6 (A): HA 4.240 4.240 4.124 0.116 RESID 6 (A): H 8.150 8.150 7.625 0.525 RESID 7 (Q): HA 4.250 4.250 4.411 -0.161 RESID 7 (Q): H 7.920 7.920 8.043 -0.123 RESID 8 (G): H 8.140 8.140 7.686 0.454 N HA C CA CB H RESID 3 (A): ----- -0.026 ----- ----- ----- 0.063 RESID 4 (G): ----- ----- ----- ----- ----- 0.058 RESID 5 (R): ----- -0.214 ----- ----- ----- 0.357 RESID 6 (A): ----- 0.116 ----- ----- ----- 0.525 RESID 7 (Q): ----- -0.161 ----- ----- ----- -0.123 RESID 8 (G): ----- ----- ----- ----- ----- 0.454 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 7 Average Difference: -0.046 +/- 0.190 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: 0.300 ppm Count: 7 Average Difference: -0.195 +/- 0.247 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.728 0.222 RESID 2 (V): H 8.640 8.640 8.579 0.061 RESID 3 (A): HA 4.160 4.160 4.143 0.017 RESID 3 (A): H 8.230 8.230 8.171 0.059 RESID 4 (G): H 8.090 8.090 7.931 0.159 RESID 5 (R): HA 4.220 4.220 4.423 -0.203 RESID 5 (R): H 7.950 7.950 7.808 0.142 RESID 6 (A): HA 4.240 4.240 4.133 0.107 RESID 6 (A): H 8.150 8.150 7.744 0.406 RESID 7 (Q): HA 4.250 4.250 4.422 -0.172 RESID 7 (Q): H 7.920 7.920 8.028 -0.108 RESID 8 (G): H 8.140 8.140 7.712 0.428 N HA C CA CB H RESID 3 (A): ----- 0.017 ----- ----- ----- 0.059 RESID 4 (G): ----- ----- ----- ----- ----- 0.159 RESID 5 (R): ----- -0.203 ----- ----- ----- 0.142 RESID 6 (A): ----- 0.107 ----- ----- ----- 0.406 RESID 7 (Q): ----- -0.172 ----- ----- ----- -0.108 RESID 8 (G): ----- ----- ----- ----- ----- 0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 7 Average Difference: -0.054 +/- 0.202 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: 0.243 ppm Count: 7 Average Difference: -0.164 +/- 0.193 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.801 0.149 RESID 2 (V): H 8.640 8.640 8.587 0.053 RESID 3 (A): HA 4.160 4.160 4.143 0.017 RESID 3 (A): H 8.230 8.230 8.395 -0.165 RESID 4 (G): H 8.090 8.090 7.933 0.157 RESID 5 (R): HA 4.220 4.220 4.452 -0.232 RESID 5 (R): H 7.950 7.950 7.650 0.300 RESID 6 (A): HA 4.240 4.240 4.108 0.132 RESID 6 (A): H 8.150 8.150 7.864 0.286 RESID 7 (Q): HA 4.250 4.250 4.366 -0.116 RESID 7 (Q): H 7.920 7.920 8.063 -0.143 RESID 8 (G): H 8.140 8.140 7.740 0.400 N HA C CA CB H RESID 3 (A): ----- 0.017 ----- ----- ----- -0.165 RESID 4 (G): ----- ----- ----- ----- ----- 0.157 RESID 5 (R): ----- -0.232 ----- ----- ----- 0.300 RESID 6 (A): ----- 0.132 ----- ----- ----- 0.286 RESID 7 (Q): ----- -0.116 ----- ----- ----- -0.143 RESID 8 (G): ----- ----- ----- ----- ----- 0.400 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 7 Average Difference: -0.061 +/- 0.198 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: 0.241 ppm Count: 7 Average Difference: -0.127 +/- 0.221 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.942 0.008 RESID 2 (V): H 8.640 8.640 8.488 0.152 RESID 3 (A): HA 4.160 4.160 4.196 -0.036 RESID 3 (A): H 8.230 8.230 8.358 -0.128 RESID 4 (G): H 8.090 8.090 8.327 -0.237 RESID 5 (R): HA 4.220 4.220 4.498 -0.278 RESID 5 (R): H 7.950 7.950 7.746 0.204 RESID 6 (A): HA 4.240 4.240 4.119 0.121 RESID 6 (A): H 8.150 8.150 7.686 0.464 RESID 7 (Q): HA 4.250 4.250 4.426 -0.176 RESID 7 (Q): H 7.920 7.920 8.246 -0.326 RESID 8 (G): H 8.140 8.140 7.752 0.388 N HA C CA CB H RESID 3 (A): ----- -0.036 ----- ----- ----- -0.128 RESID 4 (G): ----- ----- ----- ----- ----- -0.237 RESID 5 (R): ----- -0.278 ----- ----- ----- 0.204 RESID 6 (A): ----- 0.121 ----- ----- ----- 0.464 RESID 7 (Q): ----- -0.176 ----- ----- ----- -0.326 RESID 8 (G): ----- ----- ----- ----- ----- 0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 7 Average Difference: -0.011 +/- 0.197 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: 0.295 ppm Count: 7 Average Difference: -0.074 +/- 0.309 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.845 0.105 RESID 2 (V): H 8.640 8.640 8.784 -0.144 RESID 3 (A): HA 4.160 4.160 4.211 -0.051 RESID 3 (A): H 8.230 8.230 8.458 -0.228 RESID 4 (G): H 8.090 8.090 7.710 0.380 RESID 5 (R): HA 4.220 4.220 4.564 -0.344 RESID 5 (R): H 7.950 7.950 7.840 0.110 RESID 6 (A): HA 4.240 4.240 4.131 0.109 RESID 6 (A): H 8.150 8.150 7.711 0.439 RESID 7 (Q): HA 4.250 4.250 4.391 -0.141 RESID 7 (Q): H 7.920 7.920 8.096 -0.176 RESID 8 (G): H 8.140 8.140 7.883 0.257 N HA C CA CB H RESID 3 (A): ----- -0.051 ----- ----- ----- -0.228 RESID 4 (G): ----- ----- ----- ----- ----- 0.380 RESID 5 (R): ----- -0.344 ----- ----- ----- 0.110 RESID 6 (A): ----- 0.109 ----- ----- ----- 0.439 RESID 7 (Q): ----- -0.141 ----- ----- ----- -0.176 RESID 8 (G): ----- ----- ----- ----- ----- 0.257 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 7 Average Difference: -0.032 +/- 0.227 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: 0.272 ppm Count: 7 Average Difference: -0.091 +/- 0.277 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.931 0.019 RESID 2 (V): H 8.640 8.640 8.386 0.254 RESID 3 (A): HA 4.160 4.160 4.316 -0.156 RESID 3 (A): H 8.230 8.230 8.371 -0.141 RESID 4 (G): H 8.090 8.090 7.772 0.318 RESID 5 (R): HA 4.220 4.220 4.540 -0.320 RESID 5 (R): H 7.950 7.950 7.565 0.385 RESID 6 (A): HA 4.240 4.240 4.122 0.118 RESID 6 (A): H 8.150 8.150 7.676 0.474 RESID 7 (Q): HA 4.250 4.250 4.389 -0.139 RESID 7 (Q): H 7.920 7.920 8.043 -0.123 RESID 8 (G): H 8.140 8.140 7.772 0.368 N HA C CA CB H RESID 3 (A): ----- -0.156 ----- ----- ----- -0.141 RESID 4 (G): ----- ----- ----- ----- ----- 0.318 RESID 5 (R): ----- -0.320 ----- ----- ----- 0.385 RESID 6 (A): ----- 0.118 ----- ----- ----- 0.474 RESID 7 (Q): ----- -0.139 ----- ----- ----- -0.123 RESID 8 (G): ----- ----- ----- ----- ----- 0.368 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 7 Average Difference: 0.007 +/- 0.223 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: 0.318 ppm Count: 7 Average Difference: -0.219 +/- 0.249 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 4.226 -0.276 RESID 2 (V): H 8.640 8.640 8.421 0.219 RESID 3 (A): HA 4.160 4.160 4.196 -0.036 RESID 3 (A): H 8.230 8.230 8.276 -0.046 RESID 4 (G): H 8.090 8.090 8.341 -0.251 RESID 5 (R): HA 4.220 4.220 4.500 -0.280 RESID 5 (R): H 7.950 7.950 7.826 0.124 RESID 6 (A): HA 4.240 4.240 4.109 0.131 RESID 6 (A): H 8.150 8.150 7.715 0.435 RESID 7 (Q): HA 4.250 4.250 4.392 -0.142 RESID 7 (Q): H 7.920 7.920 8.097 -0.177 RESID 8 (G): H 8.140 8.140 7.763 0.377 N HA C CA CB H RESID 3 (A): ----- -0.036 ----- ----- ----- -0.046 RESID 4 (G): ----- ----- ----- ----- ----- -0.251 RESID 5 (R): ----- -0.280 ----- ----- ----- 0.124 RESID 6 (A): ----- 0.131 ----- ----- ----- 0.435 RESID 7 (Q): ----- -0.142 ----- ----- ----- -0.177 RESID 8 (G): ----- ----- ----- ----- ----- 0.377 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 7 Average Difference: 0.009 +/- 0.242 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: 0.265 ppm Count: 7 Average Difference: -0.097 +/- 0.266 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.790 0.160 RESID 2 (V): H 8.640 8.640 8.637 0.003 RESID 3 (A): HA 4.160 4.160 4.178 -0.018 RESID 3 (A): H 8.230 8.230 8.315 -0.085 RESID 4 (G): H 8.090 8.090 7.690 0.400 RESID 5 (R): HA 4.220 4.220 4.525 -0.305 RESID 5 (R): H 7.950 7.950 7.867 0.083 RESID 6 (A): HA 4.240 4.240 4.076 0.164 RESID 6 (A): H 8.150 8.150 7.733 0.417 RESID 7 (Q): HA 4.250 4.250 4.384 -0.134 RESID 7 (Q): H 7.920 7.920 7.994 -0.074 RESID 8 (G): H 8.140 8.140 7.766 0.374 N HA C CA CB H RESID 3 (A): ----- -0.018 ----- ----- ----- -0.085 RESID 4 (G): ----- ----- ----- ----- ----- 0.400 RESID 5 (R): ----- -0.305 ----- ----- ----- 0.083 RESID 6 (A): ----- 0.164 ----- ----- ----- 0.417 RESID 7 (Q): ----- -0.134 ----- ----- ----- -0.074 RESID 8 (G): ----- ----- ----- ----- ----- 0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 7 Average Difference: -0.056 +/- 0.228 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: 0.265 ppm Count: 7 Average Difference: -0.160 +/- 0.229 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.950 3.950 3.793 0.157 RESID 2 (V): H 8.640 8.640 8.595 0.045 RESID 3 (A): HA 4.160 4.160 4.196 -0.036 RESID 3 (A): H 8.230 8.230 8.396 -0.166 RESID 4 (G): H 8.090 8.090 7.583 0.507 RESID 5 (R): HA 4.220 4.220 4.551 -0.331 RESID 5 (R): H 7.950 7.950 7.828 0.122 RESID 6 (A): HA 4.240 4.240 4.116 0.124 RESID 6 (A): H 8.150 8.150 7.740 0.410 RESID 7 (Q): HA 4.250 4.250 4.415 -0.165 RESID 7 (Q): H 7.920 7.920 8.024 -0.104 RESID 8 (G): H 8.140 8.140 7.861 0.279 N HA C CA CB H RESID 3 (A): ----- -0.036 ----- ----- ----- -0.166 RESID 4 (G): ----- ----- ----- ----- ----- 0.507 RESID 5 (R): ----- -0.331 ----- ----- ----- 0.122 RESID 6 (A): ----- 0.124 ----- ----- ----- 0.410 RESID 7 (Q): ----- -0.165 ----- ----- ----- -0.104 RESID 8 (G): ----- ----- ----- ----- ----- 0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 7 Average Difference: -0.039 +/- 0.227 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: 0.283 ppm Count: 7 Average Difference: -0.156 +/- 0.254 ppm