For BMRB entry 26537: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.204 -0.104 RESID 5 (K): HA 4.120 4.120 4.062 0.058 RESID 5 (K): H 8.000 8.000 8.089 -0.089 RESID 6 (F): H 7.910 7.910 8.031 -0.121 RESID 7 (T): HA 4.030 4.030 4.202 -0.172 RESID 7 (T): H 7.330 7.330 7.763 -0.433 RESID 8 (S): HA 4.150 4.150 4.272 -0.122 RESID 8 (S): H 7.940 7.940 7.773 0.167 RESID 9 (E): HA 4.030 4.030 4.257 -0.227 RESID 9 (E): H 7.810 7.810 7.786 0.024 N HA C CA CB H RESID 5 (K): ----- 0.058 ----- ----- ----- -0.089 RESID 6 (F): ----- ----- ----- ----- ----- -0.121 RESID 7 (T): ----- -0.172 ----- ----- ----- -0.433 RESID 8 (S): ----- -0.122 ----- ----- ----- 0.167 RESID 9 (E): ----- -0.227 ----- ----- ----- 0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.131 ppm Count: 6 Average Difference: 0.064 +/- 0.125 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: 6 Average Difference: 0.093 +/- 0.199 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.280 -0.180 RESID 5 (K): HA 4.120 4.120 3.971 0.149 RESID 5 (K): H 8.000 8.000 8.080 -0.080 RESID 6 (F): H 7.910 7.910 7.677 0.233 RESID 7 (T): HA 4.030 4.030 4.231 -0.201 RESID 7 (T): H 7.330 7.330 8.329 -0.999 RESID 8 (S): HA 4.150 4.150 4.399 -0.249 RESID 8 (S): H 7.940 7.940 7.885 0.055 RESID 9 (E): HA 4.030 4.030 4.347 -0.317 RESID 9 (E): H 7.810 7.810 7.898 -0.088 N HA C CA CB H RESID 5 (K): ----- 0.149 ----- ----- ----- -0.080 RESID 6 (F): ----- ----- ----- ----- ----- 0.233 RESID 7 (T): ----- -0.201 ----- ----- ----- -0.999 RESID 8 (S): ----- -0.249 ----- ----- ----- 0.055 RESID 9 (E): ----- -0.317 ----- ----- ----- -0.088 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: 6 Average Difference: 0.112 +/- 0.174 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: 0.429 ppm Count: 6 Average Difference: 0.177 +/- 0.428 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.734 -0.634 RESID 5 (K): HA 4.120 4.120 4.064 0.056 RESID 5 (K): H 8.000 8.000 8.284 -0.284 RESID 6 (F): H 7.910 7.910 8.415 -0.505 RESID 7 (T): HA 4.030 4.030 4.239 -0.209 RESID 7 (T): H 7.330 7.330 7.708 -0.378 RESID 8 (S): HA 4.150 4.150 4.344 -0.194 RESID 8 (S): H 7.940 7.940 8.060 -0.120 RESID 9 (E): HA 4.030 4.030 4.346 -0.316 RESID 9 (E): H 7.810 7.810 8.194 -0.384 N HA C CA CB H RESID 5 (K): ----- 0.056 ----- ----- ----- -0.284 RESID 6 (F): ----- ----- ----- ----- ----- -0.505 RESID 7 (T): ----- -0.209 ----- ----- ----- -0.378 RESID 8 (S): ----- -0.194 ----- ----- ----- -0.120 RESID 9 (E): ----- -0.316 ----- ----- ----- -0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 6 Average Difference: 0.183 +/- 0.125 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: 0.417 ppm Count: 6 Average Difference: 0.384 +/- 0.177 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.277 -0.177 RESID 5 (K): HA 4.120 4.120 4.144 -0.024 RESID 5 (K): H 8.000 8.000 8.336 -0.336 RESID 6 (F): H 7.910 7.910 7.942 -0.032 RESID 7 (T): HA 4.030 4.030 4.206 -0.176 RESID 7 (T): H 7.330 7.330 8.139 -0.809 RESID 8 (S): HA 4.150 4.150 4.253 -0.103 RESID 8 (S): H 7.940 7.940 8.175 -0.235 RESID 9 (E): HA 4.030 4.030 4.273 -0.243 RESID 9 (E): H 7.810 7.810 7.818 -0.008 N HA C CA CB H RESID 5 (K): ----- -0.024 ----- ----- ----- -0.336 RESID 6 (F): ----- ----- ----- ----- ----- -0.032 RESID 7 (T): ----- -0.176 ----- ----- ----- -0.809 RESID 8 (S): ----- -0.103 ----- ----- ----- -0.235 RESID 9 (E): ----- -0.243 ----- ----- ----- -0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 6 Average Difference: 0.108 +/- 0.086 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: 0.378 ppm Count: 6 Average Difference: 0.266 +/- 0.293 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.764 -0.664 RESID 5 (K): HA 4.120 4.120 4.135 -0.015 RESID 5 (K): H 8.000 8.000 8.368 -0.368 RESID 6 (F): H 7.910 7.910 7.808 0.102 RESID 7 (T): HA 4.030 4.030 4.246 -0.216 RESID 7 (T): H 7.330 7.330 7.887 -0.557 RESID 8 (S): HA 4.150 4.150 4.226 -0.076 RESID 8 (S): H 7.940 7.940 7.787 0.153 RESID 9 (E): HA 4.030 4.030 4.319 -0.289 RESID 9 (E): H 7.810 7.810 7.882 -0.072 N HA C CA CB H RESID 5 (K): ----- -0.015 ----- ----- ----- -0.368 RESID 6 (F): ----- ----- ----- ----- ----- 0.102 RESID 7 (T): ----- -0.216 ----- ----- ----- -0.557 RESID 8 (S): ----- -0.076 ----- ----- ----- 0.153 RESID 9 (E): ----- -0.289 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 6 Average Difference: 0.090 +/- 0.133 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: 0.393 ppm Count: 6 Average Difference: 0.234 +/- 0.345 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.387 -0.287 RESID 5 (K): HA 4.120 4.120 4.170 -0.050 RESID 5 (K): H 8.000 8.000 8.105 -0.105 RESID 6 (F): H 7.910 7.910 8.387 -0.477 RESID 7 (T): HA 4.030 4.030 4.181 -0.151 RESID 7 (T): H 7.330 7.330 8.113 -0.783 RESID 8 (S): HA 4.150 4.150 4.300 -0.150 RESID 8 (S): H 7.940 7.940 8.010 -0.070 RESID 9 (E): HA 4.030 4.030 4.338 -0.308 RESID 9 (E): H 7.810 7.810 7.866 -0.056 N HA C CA CB H RESID 5 (K): ----- -0.050 ----- ----- ----- -0.105 RESID 6 (F): ----- ----- ----- ----- ----- -0.477 RESID 7 (T): ----- -0.151 ----- ----- ----- -0.783 RESID 8 (S): ----- -0.150 ----- ----- ----- -0.070 RESID 9 (E): ----- -0.308 ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 6 Average Difference: 0.182 +/- 0.087 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: 0.396 ppm Count: 6 Average Difference: 0.296 +/- 0.288 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.349 -0.249 RESID 5 (K): HA 4.120 4.120 4.124 -0.004 RESID 5 (K): H 8.000 8.000 8.028 -0.028 RESID 6 (F): H 7.910 7.910 8.212 -0.302 RESID 7 (T): HA 4.030 4.030 4.320 -0.290 RESID 7 (T): H 7.330 7.330 7.795 -0.465 RESID 8 (S): HA 4.150 4.150 4.265 -0.115 RESID 8 (S): H 7.940 7.940 8.012 -0.072 RESID 9 (E): HA 4.030 4.030 4.368 -0.338 RESID 9 (E): H 7.810 7.810 7.688 0.122 N HA C CA CB H RESID 5 (K): ----- -0.004 ----- ----- ----- -0.028 RESID 6 (F): ----- ----- ----- ----- ----- -0.302 RESID 7 (T): ----- -0.290 ----- ----- ----- -0.465 RESID 8 (S): ----- -0.115 ----- ----- ----- -0.072 RESID 9 (E): ----- -0.338 ----- ----- ----- 0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 6 Average Difference: 0.106 +/- 0.174 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: 0.255 ppm Count: 6 Average Difference: 0.166 +/- 0.212 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.898 -0.798 RESID 5 (K): HA 4.120 4.120 4.141 -0.021 RESID 5 (K): H 8.000 8.000 8.294 -0.294 RESID 6 (F): H 7.910 7.910 8.208 -0.298 RESID 7 (T): HA 4.030 4.030 4.455 -0.425 RESID 7 (T): H 7.330 7.330 7.831 -0.501 RESID 8 (S): HA 4.150 4.150 4.172 -0.022 RESID 8 (S): H 7.940 7.940 8.369 -0.429 RESID 9 (E): HA 4.030 4.030 4.297 -0.267 RESID 9 (E): H 7.810 7.810 7.879 -0.069 N HA C CA CB H RESID 5 (K): ----- -0.021 ----- ----- ----- -0.294 RESID 6 (F): ----- ----- ----- ----- ----- -0.298 RESID 7 (T): ----- -0.425 ----- ----- ----- -0.501 RESID 8 (S): ----- -0.022 ----- ----- ----- -0.429 RESID 9 (E): ----- -0.267 ----- ----- ----- -0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 6 Average Difference: 0.100 +/- 0.201 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: 0.457 ppm Count: 6 Average Difference: 0.398 +/- 0.245 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.285 -0.185 RESID 5 (K): HA 4.120 4.120 4.268 -0.148 RESID 5 (K): H 8.000 8.000 8.133 -0.133 RESID 6 (F): H 7.910 7.910 8.762 -0.852 RESID 7 (T): HA 4.030 4.030 4.528 -0.498 RESID 7 (T): H 7.330 7.330 7.734 -0.404 RESID 8 (S): HA 4.150 4.150 4.293 -0.143 RESID 8 (S): H 7.940 7.940 7.822 0.118 RESID 9 (E): HA 4.030 4.030 4.349 -0.319 RESID 9 (E): H 7.810 7.810 7.738 0.072 N HA C CA CB H RESID 5 (K): ----- -0.148 ----- ----- ----- -0.133 RESID 6 (F): ----- ----- ----- ----- ----- -0.852 RESID 7 (T): ----- -0.498 ----- ----- ----- -0.404 RESID 8 (S): ----- -0.143 ----- ----- ----- 0.118 RESID 9 (E): ----- -0.319 ----- ----- ----- 0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 6 Average Difference: 0.245 +/- 0.140 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: 0.400 ppm Count: 6 Average Difference: 0.231 +/- 0.358 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.355 -0.255 RESID 5 (K): HA 4.120 4.120 4.155 -0.035 RESID 5 (K): H 8.000 8.000 8.497 -0.497 RESID 6 (F): H 7.910 7.910 8.524 -0.614 RESID 7 (T): HA 4.030 4.030 4.355 -0.325 RESID 7 (T): H 7.330 7.330 8.020 -0.690 RESID 8 (S): HA 4.150 4.150 4.233 -0.083 RESID 8 (S): H 7.940 7.940 8.132 -0.192 RESID 9 (E): HA 4.030 4.030 4.335 -0.305 RESID 9 (E): H 7.810 7.810 7.819 -0.009 N HA C CA CB H RESID 5 (K): ----- -0.035 ----- ----- ----- -0.497 RESID 6 (F): ----- ----- ----- ----- ----- -0.614 RESID 7 (T): ----- -0.325 ----- ----- ----- -0.690 RESID 8 (S): ----- -0.083 ----- ----- ----- -0.192 RESID 9 (E): ----- -0.305 ----- ----- ----- -0.009 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: 6 Average Difference: 0.125 +/- 0.150 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: 0.448 ppm Count: 6 Average Difference: 0.376 +/- 0.266 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.336 -0.236 RESID 5 (K): HA 4.120 4.120 4.129 -0.009 RESID 5 (K): H 8.000 8.000 8.127 -0.127 RESID 6 (F): H 7.910 7.910 8.343 -0.433 RESID 7 (T): HA 4.030 4.030 4.473 -0.443 RESID 7 (T): H 7.330 7.330 7.807 -0.477 RESID 8 (S): HA 4.150 4.150 4.358 -0.208 RESID 8 (S): H 7.940 7.940 8.132 -0.192 RESID 9 (E): HA 4.030 4.030 4.311 -0.281 RESID 9 (E): H 7.810 7.810 8.254 -0.444 N HA C CA CB H RESID 5 (K): ----- -0.009 ----- ----- ----- -0.127 RESID 6 (F): ----- ----- ----- ----- ----- -0.433 RESID 7 (T): ----- -0.443 ----- ----- ----- -0.477 RESID 8 (S): ----- -0.208 ----- ----- ----- -0.192 RESID 9 (E): ----- -0.281 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 6 Average Difference: 0.149 +/- 0.193 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: 6 Average Difference: 0.318 +/- 0.151 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.353 -0.253 RESID 5 (K): HA 4.120 4.120 4.079 0.041 RESID 5 (K): H 8.000 8.000 8.245 -0.245 RESID 6 (F): H 7.910 7.910 8.048 -0.138 RESID 7 (T): HA 4.030 4.030 4.260 -0.230 RESID 7 (T): H 7.330 7.330 7.722 -0.392 RESID 8 (S): HA 4.150 4.150 4.233 -0.083 RESID 8 (S): H 7.940 7.940 7.763 0.177 RESID 9 (E): HA 4.030 4.030 4.338 -0.308 RESID 9 (E): H 7.810 7.810 7.784 0.026 N HA C CA CB H RESID 5 (K): ----- 0.041 ----- ----- ----- -0.245 RESID 6 (F): ----- ----- ----- ----- ----- -0.138 RESID 7 (T): ----- -0.230 ----- ----- ----- -0.392 RESID 8 (S): ----- -0.083 ----- ----- ----- 0.177 RESID 9 (E): ----- -0.308 ----- ----- ----- 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 6 Average Difference: 0.087 +/- 0.150 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: 0.234 ppm Count: 6 Average Difference: 0.138 +/- 0.208 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.304 -0.204 RESID 5 (K): HA 4.120 4.120 4.175 -0.055 RESID 5 (K): H 8.000 8.000 8.276 -0.276 RESID 6 (F): H 7.910 7.910 8.123 -0.213 RESID 7 (T): HA 4.030 4.030 4.022 0.008 RESID 7 (T): H 7.330 7.330 7.864 -0.534 RESID 8 (S): HA 4.150 4.150 4.270 -0.120 RESID 8 (S): H 7.940 7.940 7.738 0.202 RESID 9 (E): HA 4.030 4.030 4.258 -0.228 RESID 9 (E): H 7.810 7.810 7.974 -0.164 N HA C CA CB H RESID 5 (K): ----- -0.055 ----- ----- ----- -0.276 RESID 6 (F): ----- ----- ----- ----- ----- -0.213 RESID 7 (T): ----- 0.008 ----- ----- ----- -0.534 RESID 8 (S): ----- -0.120 ----- ----- ----- 0.202 RESID 9 (E): ----- -0.228 ----- ----- ----- -0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.127 ppm Count: 6 Average Difference: 0.026 +/- 0.137 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: 0.293 ppm Count: 6 Average Difference: 0.198 +/- 0.237 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.590 -0.490 RESID 5 (K): HA 4.120 4.120 4.222 -0.102 RESID 5 (K): H 8.000 8.000 8.336 -0.336 RESID 6 (F): H 7.910 7.910 7.897 0.013 RESID 7 (T): HA 4.030 4.030 4.359 -0.329 RESID 7 (T): H 7.330 7.330 8.202 -0.872 RESID 8 (S): HA 4.150 4.150 4.280 -0.130 RESID 8 (S): H 7.940 7.940 7.892 0.048 RESID 9 (E): HA 4.030 4.030 4.315 -0.285 RESID 9 (E): H 7.810 7.810 8.028 -0.218 N HA C CA CB H RESID 5 (K): ----- -0.102 ----- ----- ----- -0.336 RESID 6 (F): ----- ----- ----- ----- ----- 0.013 RESID 7 (T): ----- -0.329 ----- ----- ----- -0.872 RESID 8 (S): ----- -0.130 ----- ----- ----- 0.048 RESID 9 (E): ----- -0.285 ----- ----- ----- -0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 6 Average Difference: 0.152 +/- 0.127 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: 0.440 ppm Count: 6 Average Difference: 0.309 +/- 0.343 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.320 -0.220 RESID 5 (K): HA 4.120 4.120 4.155 -0.035 RESID 5 (K): H 8.000 8.000 8.318 -0.318 RESID 6 (F): H 7.910 7.910 7.897 0.013 RESID 7 (T): HA 4.030 4.030 4.430 -0.400 RESID 7 (T): H 7.330 7.330 7.828 -0.498 RESID 8 (S): HA 4.150 4.150 4.206 -0.056 RESID 8 (S): H 7.940 7.940 7.995 -0.055 RESID 9 (E): HA 4.030 4.030 4.336 -0.306 RESID 9 (E): H 7.810 7.810 7.822 -0.012 N HA C CA CB H RESID 5 (K): ----- -0.035 ----- ----- ----- -0.318 RESID 6 (F): ----- ----- ----- ----- ----- 0.013 RESID 7 (T): ----- -0.400 ----- ----- ----- -0.498 RESID 8 (S): ----- -0.056 ----- ----- ----- -0.055 RESID 9 (E): ----- -0.306 ----- ----- ----- -0.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 6 Average Difference: 0.144 +/- 0.165 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: 0.259 ppm Count: 6 Average Difference: 0.182 +/- 0.201 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.271 -0.171 RESID 5 (K): HA 4.120 4.120 4.173 -0.053 RESID 5 (K): H 8.000 8.000 8.373 -0.373 RESID 6 (F): H 7.910 7.910 8.284 -0.374 RESID 7 (T): HA 4.030 4.030 3.876 0.154 RESID 7 (T): H 7.330 7.330 8.037 -0.707 RESID 8 (S): HA 4.150 4.150 4.275 -0.125 RESID 8 (S): H 7.940 7.940 7.799 0.141 RESID 9 (E): HA 4.030 4.030 4.189 -0.159 RESID 9 (E): H 7.810 7.810 7.950 -0.140 N HA C CA CB H RESID 5 (K): ----- -0.053 ----- ----- ----- -0.373 RESID 6 (F): ----- ----- ----- ----- ----- -0.374 RESID 7 (T): ----- 0.154 ----- ----- ----- -0.707 RESID 8 (S): ----- -0.125 ----- ----- ----- 0.141 RESID 9 (E): ----- -0.159 ----- ----- ----- -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: 0.107 ppm Count: 6 Average Difference: 0.037 +/- 0.110 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: 0.376 ppm Count: 6 Average Difference: 0.271 +/- 0.286 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.209 -0.109 RESID 5 (K): HA 4.120 4.120 4.073 0.047 RESID 5 (K): H 8.000 8.000 8.192 -0.192 RESID 6 (F): H 7.910 7.910 8.449 -0.539 RESID 7 (T): HA 4.030 4.030 4.376 -0.346 RESID 7 (T): H 7.330 7.330 8.071 -0.741 RESID 8 (S): HA 4.150 4.150 4.288 -0.138 RESID 8 (S): H 7.940 7.940 7.967 -0.027 RESID 9 (E): HA 4.030 4.030 4.323 -0.293 RESID 9 (E): H 7.810 7.810 7.772 0.038 N HA C CA CB H RESID 5 (K): ----- 0.047 ----- ----- ----- -0.192 RESID 6 (F): ----- ----- ----- ----- ----- -0.539 RESID 7 (T): ----- -0.346 ----- ----- ----- -0.741 RESID 8 (S): ----- -0.138 ----- ----- ----- -0.027 RESID 9 (E): ----- -0.293 ----- ----- ----- 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 6 Average Difference: 0.167 +/- 0.139 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: 0.385 ppm Count: 6 Average Difference: 0.262 +/- 0.310 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.254 -0.154 RESID 5 (K): HA 4.120 4.120 4.104 0.016 RESID 5 (K): H 8.000 8.000 8.187 -0.187 RESID 6 (F): H 7.910 7.910 8.051 -0.141 RESID 7 (T): HA 4.030 4.030 4.406 -0.376 RESID 7 (T): H 7.330 7.330 7.884 -0.554 RESID 8 (S): HA 4.150 4.150 4.279 -0.129 RESID 8 (S): H 7.940 7.940 8.070 -0.130 RESID 9 (E): HA 4.030 4.030 4.308 -0.278 RESID 9 (E): H 7.810 7.810 7.757 0.053 N HA C CA CB H RESID 5 (K): ----- 0.016 ----- ----- ----- -0.187 RESID 6 (F): ----- ----- ----- ----- ----- -0.141 RESID 7 (T): ----- -0.376 ----- ----- ----- -0.554 RESID 8 (S): ----- -0.129 ----- ----- ----- -0.130 RESID 9 (E): ----- -0.278 ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 6 Average Difference: 0.118 +/- 0.175 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: 6 Average Difference: 0.186 +/- 0.200 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.310 -0.210 RESID 5 (K): HA 4.120 4.120 4.170 -0.050 RESID 5 (K): H 8.000 8.000 8.328 -0.328 RESID 6 (F): H 7.910 7.910 7.856 0.054 RESID 7 (T): HA 4.030 4.030 4.205 -0.175 RESID 7 (T): H 7.330 7.330 7.927 -0.597 RESID 8 (S): HA 4.150 4.150 4.216 -0.066 RESID 8 (S): H 7.940 7.940 8.256 -0.316 RESID 9 (E): HA 4.030 4.030 4.312 -0.282 RESID 9 (E): H 7.810 7.810 7.812 -0.002 N HA C CA CB H RESID 5 (K): ----- -0.050 ----- ----- ----- -0.328 RESID 6 (F): ----- ----- ----- ----- ----- 0.054 RESID 7 (T): ----- -0.175 ----- ----- ----- -0.597 RESID 8 (S): ----- -0.066 ----- ----- ----- -0.316 RESID 9 (E): ----- -0.282 ----- ----- ----- -0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 6 Average Difference: 0.078 +/- 0.131 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: 0.319 ppm Count: 6 Average Difference: 0.233 +/- 0.239 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.100 8.100 8.334 -0.234 RESID 5 (K): HA 4.120 4.120 4.168 -0.048 RESID 5 (K): H 8.000 8.000 8.290 -0.290 RESID 6 (F): H 7.910 7.910 8.483 -0.573 RESID 7 (T): HA 4.030 4.030 4.389 -0.359 RESID 7 (T): H 7.330 7.330 8.264 -0.934 RESID 8 (S): HA 4.150 4.150 4.256 -0.106 RESID 8 (S): H 7.940 7.940 7.873 0.067 RESID 9 (E): HA 4.030 4.030 4.295 -0.266 RESID 9 (E): H 7.810 7.810 7.800 0.010 N HA C CA CB H RESID 5 (K): ----- -0.048 ----- ----- ----- -0.290 RESID 6 (F): ----- ----- ----- ----- ----- -0.573 RESID 7 (T): ----- -0.359 ----- ----- ----- -0.934 RESID 8 (S): ----- -0.106 ----- ----- ----- 0.067 RESID 9 (E): ----- -0.266 ----- ----- ----- 0.010 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 6 Average Difference: 0.177 +/- 0.114 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: 0.473 ppm Count: 6 Average Difference: 0.326 +/- 0.376 ppm