For BMRB entry 25457: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.485 -0.155 RESID 2 (S): H 8.140 8.140 8.953 -0.813 RESID 3 (G): H 8.340 8.340 7.849 0.491 RESID 4 (L): HA 4.240 4.240 4.522 -0.282 RESID 4 (L): H 7.880 7.880 8.354 -0.474 RESID 5 (S): HA 4.280 4.280 4.305 -0.025 RESID 5 (S): H 8.300 8.300 8.475 -0.175 RESID 6 (F): HA 4.590 4.590 4.415 0.175 RESID 6 (F): H 8.250 8.250 8.126 0.124 RESID 7 (E): HA 4.280 4.280 4.305 -0.025 RESID 7 (E): H 8.060 8.060 7.808 0.252 RESID 11 (R): HA 3.970 3.970 4.349 -0.379 RESID 11 (R): H 7.880 7.880 7.774 0.106 RESID 15 (T): HA 4.070 4.070 4.161 -0.091 RESID 15 (T): H 7.870 7.870 8.407 -0.537 RESID 16 (M): HA 4.220 4.220 4.384 -0.164 RESID 16 (M): H 7.930 7.930 8.097 -0.167 RESID 17 (V): HA 3.820 3.820 3.808 0.012 RESID 17 (V): H 7.700 7.700 7.946 -0.246 RESID 18 (L): HA 3.800 3.800 4.164 -0.364 RESID 18 (L): H 7.810 7.810 7.618 0.192 RESID 19 (H): HA 4.530 4.530 4.393 0.137 RESID 19 (H): H 8.000 8.000 7.796 0.204 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.491 RESID 4 (L): ----- -0.282 ----- ----- ----- -0.474 RESID 5 (S): ----- -0.025 ----- ----- ----- -0.175 RESID 6 (F): ----- 0.175 ----- ----- ----- 0.124 RESID 7 (E): ----- -0.025 ----- ----- ----- 0.252 RESID 11 (R): ----- -0.379 ----- ----- ----- 0.106 RESID 15 (T): ----- -0.091 ----- ----- ----- -0.537 RESID 16 (M): ----- -0.164 ----- ----- ----- -0.167 RESID 17 (V): ----- 0.012 ----- ----- ----- -0.246 RESID 18 (L): ----- -0.364 ----- ----- ----- 0.192 RESID 19 (H): ----- 0.137 ----- ----- ----- 0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 13 Average Difference: 0.086 +/- 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: 0.377 ppm Count: 12 Average Difference: 0.087 +/- 0.383 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.493 -0.163 RESID 2 (S): H 8.140 8.140 9.134 -0.994 RESID 3 (G): H 8.340 8.340 8.677 -0.337 RESID 4 (L): HA 4.240 4.240 4.061 0.179 RESID 4 (L): H 7.880 7.880 7.811 0.069 RESID 5 (S): HA 4.280 4.280 4.159 0.121 RESID 5 (S): H 8.300 8.300 8.476 -0.176 RESID 6 (F): HA 4.590 4.590 4.582 0.008 RESID 6 (F): H 8.250 8.250 7.855 0.395 RESID 7 (E): HA 4.280 4.280 4.040 0.240 RESID 7 (E): H 8.060 8.060 6.679 1.381 RESID 11 (R): HA 3.970 3.970 4.436 -0.466 RESID 11 (R): H 7.880 7.880 7.733 0.147 RESID 15 (T): HA 4.070 4.070 4.167 -0.097 RESID 15 (T): H 7.870 7.870 8.442 -0.572 RESID 16 (M): HA 4.220 4.220 4.422 -0.202 RESID 16 (M): H 7.930 7.930 8.174 -0.244 RESID 17 (V): HA 3.820 3.820 3.810 0.010 RESID 17 (V): H 7.700 7.700 7.979 -0.279 RESID 18 (L): HA 3.800 3.800 4.158 -0.358 RESID 18 (L): H 7.810 7.810 7.629 0.181 RESID 19 (H): HA 4.530 4.530 4.383 0.147 RESID 19 (H): H 8.000 8.000 7.795 0.205 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.337 RESID 4 (L): ----- 0.179 ----- ----- ----- 0.069 RESID 5 (S): ----- 0.121 ----- ----- ----- -0.176 RESID 6 (F): ----- 0.008 ----- ----- ----- 0.395 RESID 7 (E): ----- 0.240 ----- ----- ----- 1.381 RESID 11 (R): ----- -0.466 ----- ----- ----- 0.147 RESID 15 (T): ----- -0.097 ----- ----- ----- -0.572 RESID 16 (M): ----- -0.202 ----- ----- ----- -0.244 RESID 17 (V): ----- 0.010 ----- ----- ----- -0.279 RESID 18 (L): ----- -0.358 ----- ----- ----- 0.181 RESID 19 (H): ----- 0.147 ----- ----- ----- 0.205 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: 13 Average Difference: 0.056 +/- 0.215 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: 0.560 ppm Count: 12 Average Difference: 0.019 +/- 0.584 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.527 -0.197 RESID 2 (S): H 8.140 8.140 8.622 -0.482 RESID 3 (G): H 8.340 8.340 8.470 -0.130 RESID 4 (L): HA 4.240 4.240 4.497 -0.257 RESID 4 (L): H 7.880 7.880 7.745 0.135 RESID 5 (S): HA 4.280 4.280 4.430 -0.150 RESID 5 (S): H 8.300 8.300 8.617 -0.317 RESID 6 (F): HA 4.590 4.590 4.471 0.119 RESID 6 (F): H 8.250 8.250 8.112 0.138 RESID 7 (E): HA 4.280 4.280 4.353 -0.072 RESID 7 (E): H 8.060 8.060 8.598 -0.538 RESID 11 (R): HA 3.970 3.970 4.384 -0.414 RESID 11 (R): H 7.880 7.880 7.659 0.221 RESID 15 (T): HA 4.070 4.070 4.195 -0.125 RESID 15 (T): H 7.870 7.870 8.457 -0.587 RESID 16 (M): HA 4.220 4.220 4.399 -0.179 RESID 16 (M): H 7.930 7.930 8.166 -0.236 RESID 17 (V): HA 3.820 3.820 3.789 0.031 RESID 17 (V): H 7.700 7.700 8.002 -0.302 RESID 18 (L): HA 3.800 3.800 4.149 -0.349 RESID 18 (L): H 7.810 7.810 7.651 0.160 RESID 19 (H): HA 4.530 4.530 4.382 0.148 RESID 19 (H): H 8.000 8.000 7.788 0.212 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.130 RESID 4 (L): ----- -0.257 ----- ----- ----- 0.135 RESID 5 (S): ----- -0.150 ----- ----- ----- -0.317 RESID 6 (F): ----- 0.119 ----- ----- ----- 0.138 RESID 7 (E): ----- -0.072 ----- ----- ----- -0.538 RESID 11 (R): ----- -0.414 ----- ----- ----- 0.221 RESID 15 (T): ----- -0.125 ----- ----- ----- -0.587 RESID 16 (M): ----- -0.179 ----- ----- ----- -0.236 RESID 17 (V): ----- 0.031 ----- ----- ----- -0.302 RESID 18 (L): ----- -0.349 ----- ----- ----- 0.160 RESID 19 (H): ----- 0.148 ----- ----- ----- 0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 13 Average Difference: 0.139 +/- 0.173 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: 0.327 ppm Count: 12 Average Difference: 0.144 +/- 0.307 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.913 -0.583 RESID 2 (S): H 8.140 8.140 8.640 -0.500 RESID 3 (G): H 8.340 8.340 8.291 0.049 RESID 4 (L): HA 4.240 4.240 4.492 -0.252 RESID 4 (L): H 7.880 7.880 7.854 0.026 RESID 5 (S): HA 4.280 4.280 4.280 -0.000 RESID 5 (S): H 8.300 8.300 8.293 0.007 RESID 6 (F): HA 4.590 4.590 4.420 0.170 RESID 6 (F): H 8.250 8.250 8.255 -0.005 RESID 7 (E): HA 4.280 4.280 4.303 -0.023 RESID 7 (E): H 8.060 8.060 7.909 0.151 RESID 11 (R): HA 3.970 3.970 4.383 -0.413 RESID 11 (R): H 7.880 7.880 7.687 0.193 RESID 15 (T): HA 4.070 4.070 4.291 -0.221 RESID 15 (T): H 7.870 7.870 8.351 -0.481 RESID 16 (M): HA 4.220 4.220 4.423 -0.203 RESID 16 (M): H 7.930 7.930 8.282 -0.352 RESID 17 (V): HA 3.820 3.820 3.740 0.080 RESID 17 (V): H 7.700 7.700 8.141 -0.441 RESID 18 (L): HA 3.800 3.800 4.122 -0.322 RESID 18 (L): H 7.810 7.810 7.578 0.232 RESID 19 (H): HA 4.530 4.530 4.379 0.151 RESID 19 (H): H 8.000 8.000 7.784 0.216 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.049 RESID 4 (L): ----- -0.252 ----- ----- ----- 0.026 RESID 5 (S): ----- -0.000 ----- ----- ----- 0.007 RESID 6 (F): ----- 0.170 ----- ----- ----- -0.005 RESID 7 (E): ----- -0.023 ----- ----- ----- 0.151 RESID 11 (R): ----- -0.413 ----- ----- ----- 0.193 RESID 15 (T): ----- -0.221 ----- ----- ----- -0.481 RESID 16 (M): ----- -0.203 ----- ----- ----- -0.352 RESID 17 (V): ----- 0.080 ----- ----- ----- -0.441 RESID 18 (L): ----- -0.322 ----- ----- ----- 0.232 RESID 19 (H): ----- 0.151 ----- ----- ----- 0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 13 Average Difference: 0.137 +/- 0.229 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: 12 Average Difference: 0.075 +/- 0.285 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.472 -0.142 RESID 2 (S): H 8.140 8.140 8.495 -0.355 RESID 3 (G): H 8.340 8.340 7.700 0.640 RESID 4 (L): HA 4.240 4.240 4.018 0.222 RESID 4 (L): H 7.880 7.880 8.394 -0.514 RESID 5 (S): HA 4.280 4.280 4.221 0.059 RESID 5 (S): H 8.300 8.300 8.370 -0.070 RESID 6 (F): HA 4.590 4.590 4.415 0.175 RESID 6 (F): H 8.250 8.250 7.706 0.544 RESID 7 (E): HA 4.280 4.280 4.273 0.007 RESID 7 (E): H 8.060 8.060 7.818 0.242 RESID 11 (R): HA 3.970 3.970 4.394 -0.424 RESID 11 (R): H 7.880 7.880 7.703 0.177 RESID 15 (T): HA 4.070 4.070 4.264 -0.194 RESID 15 (T): H 7.870 7.870 8.226 -0.356 RESID 16 (M): HA 4.220 4.220 4.375 -0.155 RESID 16 (M): H 7.930 7.930 8.142 -0.212 RESID 17 (V): HA 3.820 3.820 3.808 0.012 RESID 17 (V): H 7.700 7.700 8.190 -0.490 RESID 18 (L): HA 3.800 3.800 4.129 -0.329 RESID 18 (L): H 7.810 7.810 7.541 0.269 RESID 19 (H): HA 4.530 4.530 4.371 0.159 RESID 19 (H): H 8.000 8.000 7.774 0.226 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.640 RESID 4 (L): ----- 0.222 ----- ----- ----- -0.514 RESID 5 (S): ----- 0.059 ----- ----- ----- -0.070 RESID 6 (F): ----- 0.175 ----- ----- ----- 0.544 RESID 7 (E): ----- 0.007 ----- ----- ----- 0.242 RESID 11 (R): ----- -0.424 ----- ----- ----- 0.177 RESID 15 (T): ----- -0.194 ----- ----- ----- -0.356 RESID 16 (M): ----- -0.155 ----- ----- ----- -0.212 RESID 17 (V): ----- 0.012 ----- ----- ----- -0.490 RESID 18 (L): ----- -0.329 ----- ----- ----- 0.269 RESID 19 (H): ----- 0.159 ----- ----- ----- 0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 13 Average Difference: 0.037 +/- 0.205 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: 0.379 ppm Count: 12 Average Difference: -0.008 +/- 0.396 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.597 -0.267 RESID 2 (S): H 8.140 8.140 8.181 -0.041 RESID 3 (G): H 8.340 8.340 7.762 0.578 RESID 4 (L): HA 4.240 4.240 3.929 0.311 RESID 4 (L): H 7.880 7.880 8.681 -0.801 RESID 5 (S): HA 4.280 4.280 4.161 0.119 RESID 5 (S): H 8.300 8.300 8.345 -0.045 RESID 6 (F): HA 4.590 4.590 4.403 0.187 RESID 6 (F): H 8.250 8.250 7.454 0.796 RESID 7 (E): HA 4.280 4.280 4.307 -0.027 RESID 7 (E): H 8.060 8.060 7.929 0.131 RESID 11 (R): HA 3.970 3.970 4.472 -0.502 RESID 11 (R): H 7.880 7.880 7.757 0.123 RESID 15 (T): HA 4.070 4.070 4.293 -0.223 RESID 15 (T): H 7.870 7.870 8.356 -0.486 RESID 16 (M): HA 4.220 4.220 4.402 -0.182 RESID 16 (M): H 7.930 7.930 8.228 -0.298 RESID 17 (V): HA 3.820 3.820 3.807 0.013 RESID 17 (V): H 7.700 7.700 8.194 -0.494 RESID 18 (L): HA 3.800 3.800 4.135 -0.335 RESID 18 (L): H 7.810 7.810 7.554 0.256 RESID 19 (H): HA 4.530 4.530 4.376 0.154 RESID 19 (H): H 8.000 8.000 7.783 0.217 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.578 RESID 4 (L): ----- 0.311 ----- ----- ----- -0.801 RESID 5 (S): ----- 0.119 ----- ----- ----- -0.045 RESID 6 (F): ----- 0.187 ----- ----- ----- 0.796 RESID 7 (E): ----- -0.027 ----- ----- ----- 0.131 RESID 11 (R): ----- -0.502 ----- ----- ----- 0.123 RESID 15 (T): ----- -0.223 ----- ----- ----- -0.486 RESID 16 (M): ----- -0.182 ----- ----- ----- -0.298 RESID 17 (V): ----- 0.013 ----- ----- ----- -0.494 RESID 18 (L): ----- -0.335 ----- ----- ----- 0.256 RESID 19 (H): ----- 0.154 ----- ----- ----- 0.217 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 13 Average Difference: 0.112 +/- 0.258 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: 12 Average Difference: 0.005 +/- 0.460 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.546 -0.216 RESID 2 (S): H 8.140 8.140 8.575 -0.435 RESID 3 (G): H 8.340 8.340 7.956 0.384 RESID 4 (L): HA 4.240 4.240 3.525 0.715 RESID 4 (L): H 7.880 7.880 8.414 -0.534 RESID 5 (S): HA 4.280 4.280 4.255 0.025 RESID 5 (S): H 8.300 8.300 8.332 -0.032 RESID 6 (F): HA 4.590 4.590 4.645 -0.055 RESID 6 (F): H 8.250 8.250 7.635 0.615 RESID 7 (E): HA 4.280 4.280 4.300 -0.020 RESID 7 (E): H 8.060 8.060 7.905 0.155 RESID 11 (R): HA 3.970 3.970 4.402 -0.432 RESID 11 (R): H 7.880 7.880 7.810 0.070 RESID 15 (T): HA 4.070 4.070 4.324 -0.254 RESID 15 (T): H 7.870 7.870 8.296 -0.426 RESID 16 (M): HA 4.220 4.220 4.432 -0.212 RESID 16 (M): H 7.930 7.930 8.207 -0.277 RESID 17 (V): HA 3.820 3.820 3.768 0.052 RESID 17 (V): H 7.700 7.700 8.144 -0.444 RESID 18 (L): HA 3.800 3.800 4.118 -0.318 RESID 18 (L): H 7.810 7.810 7.559 0.251 RESID 19 (H): HA 4.530 4.530 4.380 0.150 RESID 19 (H): H 8.000 8.000 7.783 0.217 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.384 RESID 4 (L): ----- 0.715 ----- ----- ----- -0.534 RESID 5 (S): ----- 0.025 ----- ----- ----- -0.032 RESID 6 (F): ----- -0.055 ----- ----- ----- 0.615 RESID 7 (E): ----- -0.020 ----- ----- ----- 0.155 RESID 11 (R): ----- -0.432 ----- ----- ----- 0.070 RESID 15 (T): ----- -0.254 ----- ----- ----- -0.426 RESID 16 (M): ----- -0.212 ----- ----- ----- -0.277 RESID 17 (V): ----- 0.052 ----- ----- ----- -0.444 RESID 18 (L): ----- -0.318 ----- ----- ----- 0.251 RESID 19 (H): ----- 0.150 ----- ----- ----- 0.217 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 13 Average Difference: 0.070 +/- 0.291 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: 0.365 ppm Count: 12 Average Difference: 0.038 +/- 0.379 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.791 -0.461 RESID 2 (S): H 8.140 8.140 8.878 -0.738 RESID 3 (G): H 8.340 8.340 7.888 0.452 RESID 4 (L): HA 4.240 4.240 3.452 0.788 RESID 4 (L): H 7.880 7.880 7.885 -0.005 RESID 5 (S): HA 4.280 4.280 4.316 -0.036 RESID 5 (S): H 8.300 8.300 7.875 0.425 RESID 6 (F): HA 4.590 4.590 4.578 0.012 RESID 6 (F): H 8.250 8.250 7.523 0.727 RESID 7 (E): HA 4.280 4.280 4.302 -0.022 RESID 7 (E): H 8.060 8.060 7.911 0.149 RESID 11 (R): HA 3.970 3.970 4.382 -0.412 RESID 11 (R): H 7.880 7.880 7.781 0.099 RESID 15 (T): HA 4.070 4.070 4.289 -0.219 RESID 15 (T): H 7.870 7.870 8.345 -0.475 RESID 16 (M): HA 4.220 4.220 4.419 -0.199 RESID 16 (M): H 7.930 7.930 8.285 -0.355 RESID 17 (V): HA 3.820 3.820 3.786 0.034 RESID 17 (V): H 7.700 7.700 8.017 -0.317 RESID 18 (L): HA 3.800 3.800 4.118 -0.318 RESID 18 (L): H 7.810 7.810 7.355 0.455 RESID 19 (H): HA 4.530 4.530 4.382 0.148 RESID 19 (H): H 8.000 8.000 7.786 0.214 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.452 RESID 4 (L): ----- 0.788 ----- ----- ----- -0.005 RESID 5 (S): ----- -0.036 ----- ----- ----- 0.425 RESID 6 (F): ----- 0.012 ----- ----- ----- 0.727 RESID 7 (E): ----- -0.022 ----- ----- ----- 0.149 RESID 11 (R): ----- -0.412 ----- ----- ----- 0.099 RESID 15 (T): ----- -0.219 ----- ----- ----- -0.475 RESID 16 (M): ----- -0.199 ----- ----- ----- -0.355 RESID 17 (V): ----- 0.034 ----- ----- ----- -0.317 RESID 18 (L): ----- -0.318 ----- ----- ----- 0.455 RESID 19 (H): ----- 0.148 ----- ----- ----- 0.214 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 13 Average Difference: 0.020 +/- 0.333 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: 0.428 ppm Count: 12 Average Difference: -0.053 +/- 0.443 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.592 -0.262 RESID 2 (S): H 8.140 8.140 8.320 -0.180 RESID 3 (G): H 8.340 8.340 7.697 0.643 RESID 4 (L): HA 4.240 4.240 3.373 0.867 RESID 4 (L): H 7.880 7.880 8.350 -0.470 RESID 5 (S): HA 4.280 4.280 4.347 -0.067 RESID 5 (S): H 8.300 8.300 8.058 0.242 RESID 6 (F): HA 4.590 4.590 4.684 -0.094 RESID 6 (F): H 8.250 8.250 7.638 0.612 RESID 7 (E): HA 4.280 4.280 4.260 0.020 RESID 7 (E): H 8.060 8.060 7.695 0.365 RESID 11 (R): HA 3.970 3.970 4.488 -0.518 RESID 11 (R): H 7.880 7.880 7.725 0.155 RESID 15 (T): HA 4.070 4.070 4.300 -0.230 RESID 15 (T): H 7.870 7.870 8.362 -0.492 RESID 16 (M): HA 4.220 4.220 4.390 -0.170 RESID 16 (M): H 7.930 7.930 8.237 -0.307 RESID 17 (V): HA 3.820 3.820 3.787 0.033 RESID 17 (V): H 7.700 7.700 8.223 -0.523 RESID 18 (L): HA 3.800 3.800 4.143 -0.343 RESID 18 (L): H 7.810 7.810 7.676 0.134 RESID 19 (H): HA 4.530 4.530 4.383 0.147 RESID 19 (H): H 8.000 8.000 7.797 0.203 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.643 RESID 4 (L): ----- 0.867 ----- ----- ----- -0.470 RESID 5 (S): ----- -0.067 ----- ----- ----- 0.242 RESID 6 (F): ----- -0.094 ----- ----- ----- 0.612 RESID 7 (E): ----- 0.020 ----- ----- ----- 0.365 RESID 11 (R): ----- -0.518 ----- ----- ----- 0.155 RESID 15 (T): ----- -0.230 ----- ----- ----- -0.492 RESID 16 (M): ----- -0.170 ----- ----- ----- -0.307 RESID 17 (V): ----- 0.033 ----- ----- ----- -0.523 RESID 18 (L): ----- -0.343 ----- ----- ----- 0.134 RESID 19 (H): ----- 0.147 ----- ----- ----- 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 13 Average Difference: 0.031 +/- 0.338 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: 0.401 ppm Count: 12 Average Difference: -0.032 +/- 0.417 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.284 0.046 RESID 2 (S): H 8.140 8.140 8.269 -0.129 RESID 3 (G): H 8.340 8.340 8.133 0.207 RESID 4 (L): HA 4.240 4.240 4.496 -0.256 RESID 4 (L): H 7.880 7.880 7.906 -0.026 RESID 5 (S): HA 4.280 4.280 4.301 -0.021 RESID 5 (S): H 8.300 8.300 8.319 -0.019 RESID 6 (F): HA 4.590 4.590 4.415 0.175 RESID 6 (F): H 8.250 8.250 8.226 0.024 RESID 7 (E): HA 4.280 4.280 4.275 0.005 RESID 7 (E): H 8.060 8.060 7.787 0.273 RESID 11 (R): HA 3.970 3.970 4.445 -0.475 RESID 11 (R): H 7.880 7.880 7.744 0.136 RESID 15 (T): HA 4.070 4.070 4.304 -0.234 RESID 15 (T): H 7.870 7.870 8.345 -0.475 RESID 16 (M): HA 4.220 4.220 4.384 -0.164 RESID 16 (M): H 7.930 7.930 8.216 -0.286 RESID 17 (V): HA 3.820 3.820 3.826 -0.006 RESID 17 (V): H 7.700 7.700 7.954 -0.254 RESID 18 (L): HA 3.800 3.800 4.162 -0.362 RESID 18 (L): H 7.810 7.810 7.473 0.337 RESID 19 (H): HA 4.530 4.530 4.376 0.154 RESID 19 (H): H 8.000 8.000 7.782 0.218 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.207 RESID 4 (L): ----- -0.256 ----- ----- ----- -0.026 RESID 5 (S): ----- -0.021 ----- ----- ----- -0.019 RESID 6 (F): ----- 0.175 ----- ----- ----- 0.024 RESID 7 (E): ----- 0.005 ----- ----- ----- 0.273 RESID 11 (R): ----- -0.475 ----- ----- ----- 0.136 RESID 15 (T): ----- -0.234 ----- ----- ----- -0.475 RESID 16 (M): ----- -0.164 ----- ----- ----- -0.286 RESID 17 (V): ----- -0.006 ----- ----- ----- -0.254 RESID 18 (L): ----- -0.362 ----- ----- ----- 0.337 RESID 19 (H): ----- 0.154 ----- ----- ----- 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: 0.216 ppm Count: 13 Average Difference: 0.098 +/- 0.200 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: 0.239 ppm Count: 12 Average Difference: -0.000 +/- 0.250 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.889 -0.559 RESID 2 (S): H 8.140 8.140 8.494 -0.354 RESID 3 (G): H 8.340 8.340 8.250 0.090 RESID 4 (L): HA 4.240 4.240 4.633 -0.393 RESID 4 (L): H 7.880 7.880 8.225 -0.345 RESID 5 (S): HA 4.280 4.280 4.536 -0.256 RESID 5 (S): H 8.300 8.300 8.383 -0.083 RESID 6 (F): HA 4.590 4.590 4.498 0.092 RESID 6 (F): H 8.250 8.250 8.170 0.080 RESID 7 (E): HA 4.280 4.280 4.332 -0.052 RESID 7 (E): H 8.060 8.060 8.648 -0.588 RESID 11 (R): HA 3.970 3.970 4.516 -0.546 RESID 11 (R): H 7.880 7.880 7.827 0.053 RESID 15 (T): HA 4.070 4.070 4.282 -0.212 RESID 15 (T): H 7.870 7.870 8.328 -0.458 RESID 16 (M): HA 4.220 4.220 4.399 -0.179 RESID 16 (M): H 7.930 7.930 8.229 -0.299 RESID 17 (V): HA 3.820 3.820 3.740 0.080 RESID 17 (V): H 7.700 7.700 8.126 -0.426 RESID 18 (L): HA 3.800 3.800 4.109 -0.309 RESID 18 (L): H 7.810 7.810 7.553 0.257 RESID 19 (H): HA 4.530 4.530 4.376 0.154 RESID 19 (H): H 8.000 8.000 7.775 0.225 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.090 RESID 4 (L): ----- -0.393 ----- ----- ----- -0.345 RESID 5 (S): ----- -0.256 ----- ----- ----- -0.083 RESID 6 (F): ----- 0.092 ----- ----- ----- 0.080 RESID 7 (E): ----- -0.052 ----- ----- ----- -0.588 RESID 11 (R): ----- -0.546 ----- ----- ----- 0.053 RESID 15 (T): ----- -0.212 ----- ----- ----- -0.458 RESID 16 (M): ----- -0.179 ----- ----- ----- -0.299 RESID 17 (V): ----- 0.080 ----- ----- ----- -0.426 RESID 18 (L): ----- -0.309 ----- ----- ----- 0.257 RESID 19 (H): ----- 0.154 ----- ----- ----- 0.225 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 13 Average Difference: 0.231 +/- 0.246 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: 12 Average Difference: 0.154 +/- 0.290 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.966 -0.636 RESID 2 (S): H 8.140 8.140 8.891 -0.751 RESID 3 (G): H 8.340 8.340 7.837 0.503 RESID 4 (L): HA 4.240 4.240 4.039 0.201 RESID 4 (L): H 7.880 7.880 8.264 -0.384 RESID 5 (S): HA 4.280 4.280 4.580 -0.300 RESID 5 (S): H 8.300 8.300 8.271 0.029 RESID 6 (F): HA 4.590 4.590 4.568 0.022 RESID 6 (F): H 8.250 8.250 8.145 0.105 RESID 7 (E): HA 4.280 4.280 4.355 -0.075 RESID 7 (E): H 8.060 8.060 8.748 -0.688 RESID 11 (R): HA 3.970 3.970 4.353 -0.383 RESID 11 (R): H 7.880 7.880 7.604 0.276 RESID 15 (T): HA 4.070 4.070 4.300 -0.230 RESID 15 (T): H 7.870 7.870 8.266 -0.396 RESID 16 (M): HA 4.220 4.220 4.437 -0.217 RESID 16 (M): H 7.930 7.930 8.279 -0.349 RESID 17 (V): HA 3.820 3.820 3.777 0.043 RESID 17 (V): H 7.700 7.700 8.017 -0.317 RESID 18 (L): HA 3.800 3.800 4.145 -0.345 RESID 18 (L): H 7.810 7.810 7.464 0.346 RESID 19 (H): HA 4.530 4.530 4.381 0.149 RESID 19 (H): H 8.000 8.000 7.794 0.206 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.503 RESID 4 (L): ----- 0.201 ----- ----- ----- -0.384 RESID 5 (S): ----- -0.300 ----- ----- ----- 0.029 RESID 6 (F): ----- 0.022 ----- ----- ----- 0.105 RESID 7 (E): ----- -0.075 ----- ----- ----- -0.688 RESID 11 (R): ----- -0.383 ----- ----- ----- 0.276 RESID 15 (T): ----- -0.230 ----- ----- ----- -0.396 RESID 16 (M): ----- -0.217 ----- ----- ----- -0.349 RESID 17 (V): ----- 0.043 ----- ----- ----- -0.317 RESID 18 (L): ----- -0.345 ----- ----- ----- 0.346 RESID 19 (H): ----- 0.149 ----- ----- ----- 0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 13 Average Difference: 0.122 +/- 0.256 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: 0.415 ppm Count: 12 Average Difference: 0.118 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.478 -0.148 RESID 2 (S): H 8.140 8.140 8.498 -0.358 RESID 3 (G): H 8.340 8.340 7.794 0.546 RESID 4 (L): HA 4.240 4.240 3.289 0.951 RESID 4 (L): H 7.880 7.880 8.273 -0.393 RESID 5 (S): HA 4.280 4.280 4.232 0.048 RESID 5 (S): H 8.300 8.300 7.802 0.498 RESID 6 (F): HA 4.590 4.590 4.734 -0.144 RESID 6 (F): H 8.250 8.250 7.323 0.927 RESID 7 (E): HA 4.280 4.280 4.257 0.023 RESID 7 (E): H 8.060 8.060 7.883 0.177 RESID 11 (R): HA 3.970 3.970 4.447 -0.477 RESID 11 (R): H 7.880 7.880 7.740 0.140 RESID 15 (T): HA 4.070 4.070 4.309 -0.239 RESID 15 (T): H 7.870 7.870 8.283 -0.413 RESID 16 (M): HA 4.220 4.220 4.469 -0.249 RESID 16 (M): H 7.930 7.930 8.287 -0.357 RESID 17 (V): HA 3.820 3.820 3.811 0.009 RESID 17 (V): H 7.700 7.700 8.098 -0.398 RESID 18 (L): HA 3.800 3.800 4.103 -0.303 RESID 18 (L): H 7.810 7.810 7.321 0.489 RESID 19 (H): HA 4.530 4.530 4.353 0.177 RESID 19 (H): H 8.000 8.000 7.805 0.195 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.546 RESID 4 (L): ----- 0.951 ----- ----- ----- -0.393 RESID 5 (S): ----- 0.048 ----- ----- ----- 0.498 RESID 6 (F): ----- -0.144 ----- ----- ----- 0.927 RESID 7 (E): ----- 0.023 ----- ----- ----- 0.177 RESID 11 (R): ----- -0.477 ----- ----- ----- 0.140 RESID 15 (T): ----- -0.239 ----- ----- ----- -0.413 RESID 16 (M): ----- -0.249 ----- ----- ----- -0.357 RESID 17 (V): ----- 0.009 ----- ----- ----- -0.398 RESID 18 (L): ----- -0.303 ----- ----- ----- 0.489 RESID 19 (H): ----- 0.177 ----- ----- ----- 0.195 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: 13 Average Difference: -0.011 +/- 0.362 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: 0.454 ppm Count: 12 Average Difference: -0.088 +/- 0.465 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.860 -0.530 RESID 2 (S): H 8.140 8.140 8.797 -0.657 RESID 3 (G): H 8.340 8.340 7.798 0.542 RESID 4 (L): HA 4.240 4.240 4.080 0.160 RESID 4 (L): H 7.880 7.880 8.254 -0.374 RESID 5 (S): HA 4.280 4.280 4.449 -0.169 RESID 5 (S): H 8.300 8.300 8.151 0.149 RESID 6 (F): HA 4.590 4.590 4.453 0.137 RESID 6 (F): H 8.250 8.250 8.148 0.102 RESID 7 (E): HA 4.280 4.280 4.249 0.031 RESID 7 (E): H 8.060 8.060 8.586 -0.526 RESID 11 (R): HA 3.970 3.970 4.313 -0.343 RESID 11 (R): H 7.880 7.880 7.871 0.009 RESID 15 (T): HA 4.070 4.070 4.158 -0.088 RESID 15 (T): H 7.870 7.870 8.506 -0.636 RESID 16 (M): HA 4.220 4.220 4.331 -0.111 RESID 16 (M): H 7.930 7.930 8.048 -0.118 RESID 17 (V): HA 3.820 3.820 3.808 0.012 RESID 17 (V): H 7.700 7.700 8.003 -0.303 RESID 18 (L): HA 3.800 3.800 4.201 -0.401 RESID 18 (L): H 7.810 7.810 7.700 0.110 RESID 19 (H): HA 4.530 4.530 4.419 0.111 RESID 19 (H): H 8.000 8.000 7.826 0.174 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.542 RESID 4 (L): ----- 0.160 ----- ----- ----- -0.374 RESID 5 (S): ----- -0.169 ----- ----- ----- 0.149 RESID 6 (F): ----- 0.137 ----- ----- ----- 0.102 RESID 7 (E): ----- 0.031 ----- ----- ----- -0.526 RESID 11 (R): ----- -0.343 ----- ----- ----- 0.009 RESID 15 (T): ----- -0.088 ----- ----- ----- -0.636 RESID 16 (M): ----- -0.111 ----- ----- ----- -0.118 RESID 17 (V): ----- 0.012 ----- ----- ----- -0.303 RESID 18 (L): ----- -0.401 ----- ----- ----- 0.110 RESID 19 (H): ----- 0.111 ----- ----- ----- 0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 13 Average Difference: 0.091 +/- 0.222 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: 0.379 ppm Count: 12 Average Difference: 0.127 +/- 0.373 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.532 -0.202 RESID 2 (S): H 8.140 8.140 8.459 -0.319 RESID 3 (G): H 8.340 8.340 7.987 0.353 RESID 4 (L): HA 4.240 4.240 4.080 0.160 RESID 4 (L): H 7.880 7.880 8.171 -0.291 RESID 5 (S): HA 4.280 4.280 4.418 -0.138 RESID 5 (S): H 8.300 8.300 8.074 0.226 RESID 6 (F): HA 4.590 4.590 4.466 0.124 RESID 6 (F): H 8.250 8.250 8.041 0.209 RESID 7 (E): HA 4.280 4.280 4.266 0.014 RESID 7 (E): H 8.060 8.060 8.448 -0.388 RESID 11 (R): HA 3.970 3.970 4.409 -0.439 RESID 11 (R): H 7.880 7.880 7.721 0.159 RESID 15 (T): HA 4.070 4.070 4.169 -0.099 RESID 15 (T): H 7.870 7.870 8.420 -0.550 RESID 16 (M): HA 4.220 4.220 4.443 -0.223 RESID 16 (M): H 7.930 7.930 8.268 -0.338 RESID 17 (V): HA 3.820 3.820 3.789 0.031 RESID 17 (V): H 7.700 7.700 7.967 -0.267 RESID 18 (L): HA 3.800 3.800 4.145 -0.345 RESID 18 (L): H 7.810 7.810 7.644 0.166 RESID 19 (H): HA 4.530 4.530 4.384 0.146 RESID 19 (H): H 8.000 8.000 7.797 0.203 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.353 RESID 4 (L): ----- 0.160 ----- ----- ----- -0.291 RESID 5 (S): ----- -0.138 ----- ----- ----- 0.226 RESID 6 (F): ----- 0.124 ----- ----- ----- 0.209 RESID 7 (E): ----- 0.014 ----- ----- ----- -0.388 RESID 11 (R): ----- -0.439 ----- ----- ----- 0.159 RESID 15 (T): ----- -0.099 ----- ----- ----- -0.550 RESID 16 (M): ----- -0.223 ----- ----- ----- -0.338 RESID 17 (V): ----- 0.031 ----- ----- ----- -0.267 RESID 18 (L): ----- -0.345 ----- ----- ----- 0.166 RESID 19 (H): ----- 0.146 ----- ----- ----- 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 13 Average Difference: 0.040 +/- 0.226 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: 0.308 ppm Count: 12 Average Difference: 0.070 +/- 0.313 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.610 -0.280 RESID 2 (S): H 8.140 8.140 8.781 -0.641 RESID 3 (G): H 8.340 8.340 8.034 0.306 RESID 4 (L): HA 4.240 4.240 3.992 0.248 RESID 4 (L): H 7.880 7.880 8.439 -0.559 RESID 5 (S): HA 4.280 4.280 4.699 -0.419 RESID 5 (S): H 8.300 8.300 8.490 -0.190 RESID 6 (F): HA 4.590 4.590 4.557 0.033 RESID 6 (F): H 8.250 8.250 8.181 0.069 RESID 7 (E): HA 4.280 4.280 4.326 -0.046 RESID 7 (E): H 8.060 8.060 8.546 -0.486 RESID 11 (R): HA 3.970 3.970 4.391 -0.421 RESID 11 (R): H 7.880 7.880 7.904 -0.024 RESID 15 (T): HA 4.070 4.070 4.090 -0.020 RESID 15 (T): H 7.870 7.870 8.455 -0.585 RESID 16 (M): HA 4.220 4.220 4.304 -0.084 RESID 16 (M): H 7.930 7.930 8.014 -0.084 RESID 17 (V): HA 3.820 3.820 3.806 0.014 RESID 17 (V): H 7.700 7.700 7.967 -0.267 RESID 18 (L): HA 3.800 3.800 4.170 -0.370 RESID 18 (L): H 7.810 7.810 7.633 0.177 RESID 19 (H): HA 4.530 4.530 4.404 0.126 RESID 19 (H): H 8.000 8.000 7.807 0.193 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.306 RESID 4 (L): ----- 0.248 ----- ----- ----- -0.559 RESID 5 (S): ----- -0.419 ----- ----- ----- -0.190 RESID 6 (F): ----- 0.033 ----- ----- ----- 0.069 RESID 7 (E): ----- -0.046 ----- ----- ----- -0.486 RESID 11 (R): ----- -0.421 ----- ----- ----- -0.024 RESID 15 (T): ----- -0.020 ----- ----- ----- -0.585 RESID 16 (M): ----- -0.084 ----- ----- ----- -0.084 RESID 17 (V): ----- 0.014 ----- ----- ----- -0.267 RESID 18 (L): ----- -0.370 ----- ----- ----- 0.177 RESID 19 (H): ----- 0.126 ----- ----- ----- 0.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 13 Average Difference: 0.070 +/- 0.237 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: 0.363 ppm Count: 12 Average Difference: 0.174 +/- 0.333 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.987 -0.657 RESID 2 (S): H 8.140 8.140 8.907 -0.767 RESID 3 (G): H 8.340 8.340 7.820 0.520 RESID 4 (L): HA 4.240 4.240 5.101 -0.861 RESID 4 (L): H 7.880 7.880 8.243 -0.363 RESID 5 (S): HA 4.280 4.280 4.246 0.034 RESID 5 (S): H 8.300 8.300 8.542 -0.242 RESID 6 (F): HA 4.590 4.590 4.696 -0.106 RESID 6 (F): H 8.250 8.250 7.880 0.370 RESID 7 (E): HA 4.280 4.280 3.747 0.533 RESID 7 (E): H 8.060 8.060 7.501 0.559 RESID 11 (R): HA 3.970 3.970 4.257 -0.287 RESID 11 (R): H 7.880 7.880 7.662 0.218 RESID 15 (T): HA 4.070 4.070 4.173 -0.103 RESID 15 (T): H 7.870 7.870 8.475 -0.605 RESID 16 (M): HA 4.220 4.220 4.423 -0.203 RESID 16 (M): H 7.930 7.930 8.166 -0.236 RESID 17 (V): HA 3.820 3.820 3.816 0.004 RESID 17 (V): H 7.700 7.700 7.937 -0.237 RESID 18 (L): HA 3.800 3.800 4.164 -0.364 RESID 18 (L): H 7.810 7.810 7.644 0.166 RESID 19 (H): HA 4.530 4.530 4.386 0.144 RESID 19 (H): H 8.000 8.000 7.793 0.207 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.520 RESID 4 (L): ----- -0.861 ----- ----- ----- -0.363 RESID 5 (S): ----- 0.034 ----- ----- ----- -0.242 RESID 6 (F): ----- -0.106 ----- ----- ----- 0.370 RESID 7 (E): ----- 0.533 ----- ----- ----- 0.559 RESID 11 (R): ----- -0.287 ----- ----- ----- 0.218 RESID 15 (T): ----- -0.103 ----- ----- ----- -0.605 RESID 16 (M): ----- -0.203 ----- ----- ----- -0.236 RESID 17 (V): ----- 0.004 ----- ----- ----- -0.237 RESID 18 (L): ----- -0.364 ----- ----- ----- 0.166 RESID 19 (H): ----- 0.144 ----- ----- ----- 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: 0.371 ppm Count: 13 Average Difference: 0.142 +/- 0.356 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: 0.418 ppm Count: 12 Average Difference: 0.034 +/- 0.435 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.642 -0.312 RESID 2 (S): H 8.140 8.140 8.204 -0.064 RESID 3 (G): H 8.340 8.340 8.295 0.045 RESID 4 (L): HA 4.240 4.240 4.538 -0.298 RESID 4 (L): H 7.880 7.880 7.620 0.260 RESID 5 (S): HA 4.280 4.280 4.261 0.019 RESID 5 (S): H 8.300 8.300 8.364 -0.064 RESID 6 (F): HA 4.590 4.590 4.450 0.140 RESID 6 (F): H 8.250 8.250 8.016 0.234 RESID 7 (E): HA 4.280 4.280 4.219 0.061 RESID 7 (E): H 8.060 8.060 8.409 -0.349 RESID 11 (R): HA 3.970 3.970 4.485 -0.515 RESID 11 (R): H 7.880 7.880 7.795 0.085 RESID 15 (T): HA 4.070 4.070 4.166 -0.096 RESID 15 (T): H 7.870 7.870 8.386 -0.516 RESID 16 (M): HA 4.220 4.220 4.401 -0.181 RESID 16 (M): H 7.930 7.930 8.100 -0.170 RESID 17 (V): HA 3.820 3.820 3.804 0.016 RESID 17 (V): H 7.700 7.700 7.935 -0.235 RESID 18 (L): HA 3.800 3.800 4.172 -0.372 RESID 18 (L): H 7.810 7.810 7.643 0.167 RESID 19 (H): HA 4.530 4.530 4.393 0.137 RESID 19 (H): H 8.000 8.000 7.800 0.200 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.045 RESID 4 (L): ----- -0.298 ----- ----- ----- 0.260 RESID 5 (S): ----- 0.019 ----- ----- ----- -0.064 RESID 6 (F): ----- 0.140 ----- ----- ----- 0.234 RESID 7 (E): ----- 0.061 ----- ----- ----- -0.349 RESID 11 (R): ----- -0.515 ----- ----- ----- 0.085 RESID 15 (T): ----- -0.096 ----- ----- ----- -0.516 RESID 16 (M): ----- -0.181 ----- ----- ----- -0.170 RESID 17 (V): ----- 0.016 ----- ----- ----- -0.235 RESID 18 (L): ----- -0.372 ----- ----- ----- 0.167 RESID 19 (H): ----- 0.137 ----- ----- ----- 0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 13 Average Difference: 0.147 +/- 0.216 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: 12 Average Difference: 0.034 +/- 0.246 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.527 -0.197 RESID 2 (S): H 8.140 8.140 8.192 -0.052 RESID 3 (G): H 8.340 8.340 8.564 -0.224 RESID 4 (L): HA 4.240 4.240 4.704 -0.464 RESID 4 (L): H 7.880 7.880 8.094 -0.214 RESID 5 (S): HA 4.280 4.280 4.434 -0.154 RESID 5 (S): H 8.300 8.300 8.175 0.125 RESID 6 (F): HA 4.590 4.590 4.467 0.123 RESID 6 (F): H 8.250 8.250 8.206 0.045 RESID 7 (E): HA 4.280 4.280 4.393 -0.113 RESID 7 (E): H 8.060 8.060 8.710 -0.650 RESID 11 (R): HA 3.970 3.970 4.381 -0.411 RESID 11 (R): H 7.880 7.880 7.853 0.027 RESID 15 (T): HA 4.070 4.070 4.181 -0.111 RESID 15 (T): H 7.870 7.870 8.444 -0.574 RESID 16 (M): HA 4.220 4.220 4.403 -0.183 RESID 16 (M): H 7.930 7.930 8.209 -0.279 RESID 17 (V): HA 3.820 3.820 3.742 0.078 RESID 17 (V): H 7.700 7.700 7.895 -0.195 RESID 18 (L): HA 3.800 3.800 4.190 -0.390 RESID 18 (L): H 7.810 7.810 7.658 0.152 RESID 19 (H): HA 4.530 4.530 4.404 0.126 RESID 19 (H): H 8.000 8.000 7.817 0.183 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.224 RESID 4 (L): ----- -0.464 ----- ----- ----- -0.214 RESID 5 (S): ----- -0.154 ----- ----- ----- 0.125 RESID 6 (F): ----- 0.123 ----- ----- ----- 0.045 RESID 7 (E): ----- -0.113 ----- ----- ----- -0.650 RESID 11 (R): ----- -0.411 ----- ----- ----- 0.027 RESID 15 (T): ----- -0.111 ----- ----- ----- -0.574 RESID 16 (M): ----- -0.183 ----- ----- ----- -0.279 RESID 17 (V): ----- 0.078 ----- ----- ----- -0.195 RESID 18 (L): ----- -0.390 ----- ----- ----- 0.152 RESID 19 (H): ----- 0.126 ----- ----- ----- 0.183 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 13 Average Difference: 0.136 +/- 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: 0.295 ppm Count: 12 Average Difference: 0.138 +/- 0.272 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.330 4.330 4.790 -0.460 RESID 2 (S): H 8.140 8.140 8.603 -0.463 RESID 3 (G): H 8.340 8.340 7.826 0.514 RESID 4 (L): HA 4.240 4.240 3.361 0.879 RESID 4 (L): H 7.880 7.880 8.050 -0.170 RESID 5 (S): HA 4.280 4.280 4.488 -0.208 RESID 5 (S): H 8.300 8.300 7.869 0.431 RESID 6 (F): HA 4.590 4.590 4.777 -0.187 RESID 6 (F): H 8.250 8.250 7.375 0.875 RESID 7 (E): HA 4.280 4.280 4.330 -0.050 RESID 7 (E): H 8.060 8.060 7.933 0.127 RESID 11 (R): HA 3.970 3.970 4.369 -0.399 RESID 11 (R): H 7.880 7.880 7.706 0.174 RESID 15 (T): HA 4.070 4.070 4.286 -0.216 RESID 15 (T): H 7.870 7.870 8.346 -0.476 RESID 16 (M): HA 4.220 4.220 4.427 -0.207 RESID 16 (M): H 7.930 7.930 8.285 -0.355 RESID 17 (V): HA 3.820 3.820 3.745 0.075 RESID 17 (V): H 7.700 7.700 8.141 -0.441 RESID 18 (L): HA 3.800 3.800 4.133 -0.333 RESID 18 (L): H 7.810 7.810 7.650 0.160 RESID 19 (H): HA 4.530 4.530 4.381 0.149 RESID 19 (H): H 8.000 8.000 7.800 0.200 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.514 RESID 4 (L): ----- 0.879 ----- ----- ----- -0.170 RESID 5 (S): ----- -0.208 ----- ----- ----- 0.431 RESID 6 (F): ----- -0.187 ----- ----- ----- 0.875 RESID 7 (E): ----- -0.050 ----- ----- ----- 0.127 RESID 11 (R): ----- -0.399 ----- ----- ----- 0.174 RESID 15 (T): ----- -0.216 ----- ----- ----- -0.476 RESID 16 (M): ----- -0.207 ----- ----- ----- -0.355 RESID 17 (V): ----- 0.075 ----- ----- ----- -0.441 RESID 18 (L): ----- -0.333 ----- ----- ----- 0.160 RESID 19 (H): ----- 0.149 ----- ----- ----- 0.200 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: 13 Average Difference: 0.071 +/- 0.344 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: 0.420 ppm Count: 12 Average Difference: -0.048 +/- 0.436 ppm