For BMRB entry 26536: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 7.913 0.197 RESID 5 (T): HA 4.260 4.260 3.969 0.291 RESID 5 (T): H 7.820 7.820 7.624 0.196 RESID 6 (F): H 8.550 8.550 8.644 -0.094 RESID 7 (T): HA 4.040 4.040 4.160 -0.120 RESID 7 (T): H 7.640 7.640 8.235 -0.595 RESID 8 (S): HA 4.170 4.170 4.697 -0.527 RESID 8 (S): H 7.890 7.890 7.880 0.010 RESID 9 (D): HA 4.340 4.340 4.606 -0.266 RESID 9 (D): H 7.750 7.750 7.929 -0.179 RESID 10 (F): HA 4.500 4.500 3.238 1.262 RESID 10 (F): H 7.720 7.720 7.683 0.037 N HA C CA CB H RESID 5 (T): ----- 0.291 ----- ----- ----- 0.196 RESID 6 (F): ----- ----- ----- ----- ----- -0.094 RESID 7 (T): ----- -0.120 ----- ----- ----- -0.595 RESID 8 (S): ----- -0.527 ----- ----- ----- 0.010 RESID 9 (D): ----- -0.266 ----- ----- ----- -0.179 RESID 10 (F): ----- 1.262 ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.573 ppm Count: 7 Average Difference: 0.008 +/- 0.618 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: 0.260 ppm Count: 7 Average Difference: 0.061 +/- 0.273 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 7.815 0.295 RESID 5 (T): HA 4.260 4.260 3.890 0.370 RESID 5 (T): H 7.820 7.820 7.630 0.190 RESID 6 (F): H 8.550 8.550 8.742 -0.192 RESID 7 (T): HA 4.040 4.040 3.514 0.526 RESID 7 (T): H 7.640 7.640 7.971 -0.331 RESID 8 (S): HA 4.170 4.170 4.264 -0.094 RESID 8 (S): H 7.890 7.890 7.921 -0.031 RESID 9 (D): HA 4.340 4.340 4.527 -0.187 RESID 9 (D): H 7.750 7.750 7.935 -0.185 RESID 10 (F): HA 4.500 4.500 4.033 0.467 RESID 10 (F): H 7.720 7.720 7.513 0.207 N HA C CA CB H RESID 5 (T): ----- 0.370 ----- ----- ----- 0.190 RESID 6 (F): ----- ----- ----- ----- ----- -0.192 RESID 7 (T): ----- 0.526 ----- ----- ----- -0.331 RESID 8 (S): ----- -0.094 ----- ----- ----- -0.031 RESID 9 (D): ----- -0.187 ----- ----- ----- -0.185 RESID 10 (F): ----- 0.467 ----- ----- ----- 0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 7 Average Difference: -0.165 +/- 0.285 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: 0.223 ppm Count: 7 Average Difference: 0.007 +/- 0.241 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.209 -0.099 RESID 5 (T): HA 4.260 4.260 3.913 0.347 RESID 5 (T): H 7.820 7.820 7.502 0.318 RESID 6 (F): H 8.550 8.550 8.838 -0.288 RESID 7 (T): HA 4.040 4.040 3.618 0.422 RESID 7 (T): H 7.640 7.640 8.017 -0.377 RESID 8 (S): HA 4.170 4.170 4.312 -0.142 RESID 8 (S): H 7.890 7.890 8.279 -0.389 RESID 9 (D): HA 4.340 4.340 4.545 -0.205 RESID 9 (D): H 7.750 7.750 8.417 -0.667 RESID 10 (F): HA 4.500 4.500 4.508 -0.008 RESID 10 (F): H 7.720 7.720 8.036 -0.316 N HA C CA CB H RESID 5 (T): ----- 0.347 ----- ----- ----- 0.318 RESID 6 (F): ----- ----- ----- ----- ----- -0.288 RESID 7 (T): ----- 0.422 ----- ----- ----- -0.377 RESID 8 (S): ----- -0.142 ----- ----- ----- -0.389 RESID 9 (D): ----- -0.205 ----- ----- ----- -0.667 RESID 10 (F): ----- -0.008 ----- ----- ----- -0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 7 Average Difference: -0.030 +/- 0.250 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: 0.384 ppm Count: 7 Average Difference: 0.260 +/- 0.305 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.419 -0.309 RESID 5 (T): HA 4.260 4.260 3.972 0.288 RESID 5 (T): H 7.820 7.820 7.347 0.473 RESID 6 (F): H 8.550 8.550 9.021 -0.471 RESID 7 (T): HA 4.040 4.040 3.818 0.222 RESID 7 (T): H 7.640 7.640 8.123 -0.483 RESID 8 (S): HA 4.170 4.170 4.245 -0.075 RESID 8 (S): H 7.890 7.890 7.631 0.259 RESID 9 (D): HA 4.340 4.340 4.351 -0.011 RESID 9 (D): H 7.750 7.750 8.101 -0.351 RESID 10 (F): HA 4.500 4.500 4.259 0.241 RESID 10 (F): H 7.720 7.720 7.577 0.143 N HA C CA CB H RESID 5 (T): ----- 0.288 ----- ----- ----- 0.473 RESID 6 (F): ----- ----- ----- ----- ----- -0.471 RESID 7 (T): ----- 0.222 ----- ----- ----- -0.483 RESID 8 (S): ----- -0.075 ----- ----- ----- 0.259 RESID 9 (D): ----- -0.011 ----- ----- ----- -0.351 RESID 10 (F): ----- 0.241 ----- ----- ----- 0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 7 Average Difference: -0.127 +/- 0.134 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: 0.375 ppm Count: 7 Average Difference: 0.106 +/- 0.389 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 7.926 0.184 RESID 5 (T): HA 4.260 4.260 3.914 0.346 RESID 5 (T): H 7.820 7.820 7.572 0.248 RESID 6 (F): H 8.550 8.550 8.645 -0.095 RESID 7 (T): HA 4.040 4.040 3.981 0.059 RESID 7 (T): H 7.640 7.640 8.108 -0.468 RESID 8 (S): HA 4.170 4.170 4.312 -0.142 RESID 8 (S): H 7.890 7.890 7.983 -0.093 RESID 9 (D): HA 4.340 4.340 4.394 -0.054 RESID 9 (D): H 7.750 7.750 8.197 -0.447 RESID 10 (F): HA 4.500 4.500 3.665 0.835 RESID 10 (F): H 7.720 7.720 7.678 0.042 N HA C CA CB H RESID 5 (T): ----- 0.346 ----- ----- ----- 0.248 RESID 6 (F): ----- ----- ----- ----- ----- -0.095 RESID 7 (T): ----- 0.059 ----- ----- ----- -0.468 RESID 8 (S): ----- -0.142 ----- ----- ----- -0.093 RESID 9 (D): ----- -0.054 ----- ----- ----- -0.447 RESID 10 (F): ----- 0.835 ----- ----- ----- 0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 7 Average Difference: -0.163 +/- 0.332 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: 0.276 ppm Count: 7 Average Difference: 0.090 +/- 0.282 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.305 -0.195 RESID 5 (T): HA 4.260 4.260 3.914 0.346 RESID 5 (T): H 7.820 7.820 7.464 0.356 RESID 6 (F): H 8.550 8.550 8.831 -0.281 RESID 7 (T): HA 4.040 4.040 3.584 0.456 RESID 7 (T): H 7.640 7.640 7.609 0.031 RESID 8 (S): HA 4.170 4.170 4.549 -0.379 RESID 8 (S): H 7.890 7.890 8.239 -0.349 RESID 9 (D): HA 4.340 4.340 4.568 -0.228 RESID 9 (D): H 7.750 7.750 8.489 -0.739 RESID 10 (F): HA 4.500 4.500 3.991 0.509 RESID 10 (F): H 7.720 7.720 8.009 -0.289 N HA C CA CB H RESID 5 (T): ----- 0.346 ----- ----- ----- 0.356 RESID 6 (F): ----- ----- ----- ----- ----- -0.281 RESID 7 (T): ----- 0.456 ----- ----- ----- 0.031 RESID 8 (S): ----- -0.379 ----- ----- ----- -0.349 RESID 9 (D): ----- -0.228 ----- ----- ----- -0.739 RESID 10 (F): ----- 0.509 ----- ----- ----- -0.289 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 7 Average Difference: -0.076 +/- 0.355 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: 0.377 ppm Count: 7 Average Difference: 0.209 +/- 0.339 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.237 -0.127 RESID 5 (T): HA 4.260 4.260 3.897 0.363 RESID 5 (T): H 7.820 7.820 7.338 0.482 RESID 6 (F): H 8.550 8.550 8.771 -0.221 RESID 7 (T): HA 4.040 4.040 3.625 0.415 RESID 7 (T): H 7.640 7.640 7.562 0.078 RESID 8 (S): HA 4.170 4.170 4.231 -0.061 RESID 8 (S): H 7.890 7.890 7.971 -0.081 RESID 9 (D): HA 4.340 4.340 4.450 -0.110 RESID 9 (D): H 7.750 7.750 8.186 -0.436 RESID 10 (F): HA 4.500 4.500 3.784 0.716 RESID 10 (F): H 7.720 7.720 7.748 -0.028 N HA C CA CB H RESID 5 (T): ----- 0.363 ----- ----- ----- 0.482 RESID 6 (F): ----- ----- ----- ----- ----- -0.221 RESID 7 (T): ----- 0.415 ----- ----- ----- 0.078 RESID 8 (S): ----- -0.061 ----- ----- ----- -0.081 RESID 9 (D): ----- -0.110 ----- ----- ----- -0.436 RESID 10 (F): ----- 0.716 ----- ----- ----- -0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 7 Average Difference: -0.203 +/- 0.303 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: 0.267 ppm Count: 7 Average Difference: 0.048 +/- 0.284 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.090 0.020 RESID 5 (T): HA 4.260 4.260 3.811 0.449 RESID 5 (T): H 7.820 7.820 7.569 0.251 RESID 6 (F): H 8.550 8.550 8.666 -0.116 RESID 7 (T): HA 4.040 4.040 4.171 -0.131 RESID 7 (T): H 7.640 7.640 7.828 -0.188 RESID 8 (S): HA 4.170 4.170 4.432 -0.262 RESID 8 (S): H 7.890 7.890 7.955 -0.065 RESID 9 (D): HA 4.340 4.340 4.304 0.036 RESID 9 (D): H 7.750 7.750 7.336 0.414 RESID 10 (F): HA 4.500 4.500 4.311 0.189 RESID 10 (F): H 7.720 7.720 7.446 0.274 N HA C CA CB H RESID 5 (T): ----- 0.449 ----- ----- ----- 0.251 RESID 6 (F): ----- ----- ----- ----- ----- -0.116 RESID 7 (T): ----- -0.131 ----- ----- ----- -0.188 RESID 8 (S): ----- -0.262 ----- ----- ----- -0.065 RESID 9 (D): ----- 0.036 ----- ----- ----- 0.414 RESID 10 (F): ----- 0.189 ----- ----- ----- 0.274 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: -0.060 +/- 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: 0.228 ppm Count: 7 Average Difference: -0.084 +/- 0.228 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.101 0.009 RESID 5 (T): HA 4.260 4.260 3.941 0.319 RESID 5 (T): H 7.820 7.820 7.399 0.421 RESID 6 (F): H 8.550 8.550 8.850 -0.300 RESID 7 (T): HA 4.040 4.040 3.872 0.168 RESID 7 (T): H 7.640 7.640 7.676 -0.036 RESID 8 (S): HA 4.170 4.170 4.102 0.068 RESID 8 (S): H 7.890 7.890 7.927 -0.037 RESID 9 (D): HA 4.340 4.340 4.268 0.072 RESID 9 (D): H 7.750 7.750 7.973 -0.223 RESID 10 (F): HA 4.500 4.500 3.688 0.812 RESID 10 (F): H 7.720 7.720 7.564 0.156 N HA C CA CB H RESID 5 (T): ----- 0.319 ----- ----- ----- 0.421 RESID 6 (F): ----- ----- ----- ----- ----- -0.300 RESID 7 (T): ----- 0.168 ----- ----- ----- -0.036 RESID 8 (S): ----- 0.068 ----- ----- ----- -0.037 RESID 9 (D): ----- 0.072 ----- ----- ----- -0.223 RESID 10 (F): ----- 0.812 ----- ----- ----- 0.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 7 Average Difference: -0.195 +/- 0.299 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: 0.001 +/- 0.239 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.110 8.110 8.290 -0.180 RESID 5 (T): HA 4.260 4.260 3.906 0.354 RESID 5 (T): H 7.820 7.820 7.627 0.193 RESID 6 (F): H 8.550 8.550 8.595 -0.045 RESID 7 (T): HA 4.040 4.040 3.942 0.098 RESID 7 (T): H 7.640 7.640 8.025 -0.385 RESID 8 (S): HA 4.170 4.170 4.344 -0.174 RESID 8 (S): H 7.890 7.890 7.941 -0.051 RESID 9 (D): HA 4.340 4.340 4.501 -0.161 RESID 9 (D): H 7.750 7.750 7.579 0.171 RESID 10 (F): HA 4.500 4.500 3.787 0.713 RESID 10 (F): H 7.720 7.720 7.373 0.347 N HA C CA CB H RESID 5 (T): ----- 0.354 ----- ----- ----- 0.193 RESID 6 (F): ----- ----- ----- ----- ----- -0.045 RESID 7 (T): ----- 0.098 ----- ----- ----- -0.385 RESID 8 (S): ----- -0.174 ----- ----- ----- -0.051 RESID 9 (D): ----- -0.161 ----- ----- ----- 0.171 RESID 10 (F): ----- 0.713 ----- ----- ----- 0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 7 Average Difference: -0.125 +/- 0.314 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: 0.231 ppm Count: 7 Average Difference: -0.007 +/- 0.249 ppm