For BMRB entry 18736: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.317 0.197 RESID 2 (C): H 8.939 8.939 8.379 0.560 RESID 3 (C): HA 4.468 4.468 4.401 0.067 RESID 3 (C): H 8.753 8.753 8.422 0.331 RESID 4 (S): HA 4.622 4.622 4.442 0.180 RESID 4 (S): H 7.910 7.910 7.479 0.431 RESID 5 (D): HA 5.356 5.356 4.982 0.374 RESID 5 (D): H 7.980 7.980 7.577 0.403 RESID 6 (P): HA 4.224 4.224 4.320 -0.096 RESID 7 (P): HA 4.384 4.384 4.421 -0.037 RESID 8 (C): HA 4.304 4.304 4.800 -0.496 RESID 8 (C): H 7.639 7.639 7.883 -0.244 RESID 9 (R): HA 4.004 4.004 4.439 -0.435 RESID 9 (R): H 8.752 8.752 8.086 0.666 RESID 10 (N): HA 4.392 4.392 4.595 -0.203 RESID 10 (N): H 8.516 8.516 8.835 -0.319 RESID 11 (K): HA 4.246 4.246 4.195 0.051 RESID 11 (K): H 7.321 7.321 8.017 -0.696 RESID 12 (H): HA 5.189 5.189 4.942 0.247 RESID 12 (H): H 7.663 7.663 7.857 -0.194 RESID 13 (P): HA 4.451 4.451 4.885 -0.434 RESID 14 (D): HA 4.450 4.450 4.456 -0.006 RESID 14 (D): H 8.806 8.806 8.183 0.623 RESID 15 (L): HA 4.373 4.373 4.619 -0.246 RESID 15 (L): H 7.636 7.636 7.952 -0.316 N HA C CA CB H RESID 3 (C): ----- 0.067 ----- ----- ----- 0.331 RESID 4 (S): ----- 0.180 ----- ----- ----- 0.431 RESID 5 (D): ----- 0.374 ----- ----- ----- 0.403 RESID 6 (P): ----- -0.096 ----- ----- ----- ----- RESID 7 (P): ----- -0.037 ----- ----- ----- ----- RESID 8 (C): ----- -0.496 ----- ----- ----- -0.244 RESID 9 (R): ----- -0.435 ----- ----- ----- 0.666 RESID 10 (N): ----- -0.203 ----- ----- ----- -0.319 RESID 11 (K): ----- 0.051 ----- ----- ----- -0.696 RESID 12 (H): ----- 0.247 ----- ----- ----- -0.194 RESID 13 (P): ----- -0.434 ----- ----- ----- ----- RESID 14 (D): ----- -0.006 ----- ----- ----- 0.623 RESID 15 (L): ----- -0.246 ----- ----- ----- -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: 0.269 ppm Count: 14 Average Difference: 0.060 +/- 0.272 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: 0.466 ppm Count: 11 Average Difference: -0.113 +/- 0.474 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.961 -0.447 RESID 2 (C): H 8.939 8.939 8.425 0.514 RESID 3 (C): HA 4.468 4.468 4.381 0.087 RESID 3 (C): H 8.753 8.753 8.325 0.428 RESID 4 (S): HA 4.622 4.622 4.610 0.012 RESID 4 (S): H 7.910 7.910 7.848 0.062 RESID 5 (D): HA 5.356 5.356 5.131 0.225 RESID 5 (D): H 7.980 7.980 7.798 0.182 RESID 6 (P): HA 4.224 4.224 4.319 -0.095 RESID 7 (P): HA 4.384 4.384 4.252 0.132 RESID 8 (C): HA 4.304 4.304 4.844 -0.540 RESID 8 (C): H 7.639 7.639 8.145 -0.506 RESID 9 (R): HA 4.004 4.004 4.170 -0.166 RESID 9 (R): H 8.752 8.752 8.623 0.129 RESID 10 (N): HA 4.392 4.392 4.637 -0.245 RESID 10 (N): H 8.516 8.516 8.199 0.317 RESID 11 (K): HA 4.246 4.246 4.156 0.090 RESID 11 (K): H 7.321 7.321 7.642 -0.321 RESID 12 (H): HA 5.189 5.189 4.976 0.213 RESID 12 (H): H 7.663 7.663 7.865 -0.202 RESID 13 (P): HA 4.451 4.451 4.824 -0.373 RESID 14 (D): HA 4.450 4.450 4.418 0.032 RESID 14 (D): H 8.806 8.806 8.205 0.601 RESID 15 (L): HA 4.373 4.373 4.583 -0.210 RESID 15 (L): H 7.636 7.636 7.917 -0.281 N HA C CA CB H RESID 3 (C): ----- 0.087 ----- ----- ----- 0.428 RESID 4 (S): ----- 0.012 ----- ----- ----- 0.062 RESID 5 (D): ----- 0.225 ----- ----- ----- 0.182 RESID 6 (P): ----- -0.095 ----- ----- ----- ----- RESID 7 (P): ----- 0.132 ----- ----- ----- ----- RESID 8 (C): ----- -0.540 ----- ----- ----- -0.506 RESID 9 (R): ----- -0.166 ----- ----- ----- 0.129 RESID 10 (N): ----- -0.245 ----- ----- ----- 0.317 RESID 11 (K): ----- 0.090 ----- ----- ----- -0.321 RESID 12 (H): ----- 0.213 ----- ----- ----- -0.202 RESID 13 (P): ----- -0.373 ----- ----- ----- ----- RESID 14 (D): ----- 0.032 ----- ----- ----- 0.601 RESID 15 (L): ----- -0.210 ----- ----- ----- -0.281 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 14 Average Difference: 0.092 +/- 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: 0.362 ppm Count: 11 Average Difference: -0.084 +/- 0.369 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.344 0.170 RESID 2 (C): H 8.939 8.939 8.676 0.263 RESID 3 (C): HA 4.468 4.468 4.335 0.133 RESID 3 (C): H 8.753 8.753 8.653 0.100 RESID 4 (S): HA 4.622 4.622 4.554 0.068 RESID 4 (S): H 7.910 7.910 7.650 0.260 RESID 5 (D): HA 5.356 5.356 5.174 0.182 RESID 5 (D): H 7.980 7.980 7.675 0.305 RESID 6 (P): HA 4.224 4.224 4.342 -0.118 RESID 7 (P): HA 4.384 4.384 4.303 0.081 RESID 8 (C): HA 4.304 4.304 4.289 0.015 RESID 8 (C): H 7.639 7.639 8.320 -0.681 RESID 9 (R): HA 4.004 4.004 4.070 -0.066 RESID 9 (R): H 8.752 8.752 8.805 -0.053 RESID 10 (N): HA 4.392 4.392 4.587 -0.195 RESID 10 (N): H 8.516 8.516 8.624 -0.108 RESID 11 (K): HA 4.246 4.246 4.199 0.047 RESID 11 (K): H 7.321 7.321 7.534 -0.213 RESID 12 (H): HA 5.189 5.189 5.072 0.117 RESID 12 (H): H 7.663 7.663 7.905 -0.242 RESID 13 (P): HA 4.451 4.451 4.823 -0.372 RESID 14 (D): HA 4.450 4.450 4.434 0.016 RESID 14 (D): H 8.806 8.806 8.337 0.469 RESID 15 (L): HA 4.373 4.373 4.582 -0.209 RESID 15 (L): H 7.636 7.636 7.692 -0.056 N HA C CA CB H RESID 3 (C): ----- 0.133 ----- ----- ----- 0.100 RESID 4 (S): ----- 0.068 ----- ----- ----- 0.260 RESID 5 (D): ----- 0.182 ----- ----- ----- 0.305 RESID 6 (P): ----- -0.118 ----- ----- ----- ----- RESID 7 (P): ----- 0.081 ----- ----- ----- ----- RESID 8 (C): ----- 0.015 ----- ----- ----- -0.681 RESID 9 (R): ----- -0.066 ----- ----- ----- -0.053 RESID 10 (N): ----- -0.195 ----- ----- ----- -0.108 RESID 11 (K): ----- 0.047 ----- ----- ----- -0.213 RESID 12 (H): ----- 0.117 ----- ----- ----- -0.242 RESID 13 (P): ----- -0.372 ----- ----- ----- ----- RESID 14 (D): ----- 0.016 ----- ----- ----- 0.469 RESID 15 (L): ----- -0.209 ----- ----- ----- -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: 0.157 ppm Count: 14 Average Difference: 0.009 +/- 0.163 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: 11 Average Difference: -0.004 +/- 0.323 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.496 0.018 RESID 2 (C): H 8.939 8.939 8.628 0.311 RESID 3 (C): HA 4.468 4.468 4.230 0.238 RESID 3 (C): H 8.753 8.753 8.608 0.145 RESID 4 (S): HA 4.622 4.622 4.589 0.033 RESID 4 (S): H 7.910 7.910 7.713 0.197 RESID 5 (D): HA 5.356 5.356 5.145 0.211 RESID 5 (D): H 7.980 7.980 7.796 0.184 RESID 6 (P): HA 4.224 4.224 4.318 -0.094 RESID 7 (P): HA 4.384 4.384 4.201 0.183 RESID 8 (C): HA 4.304 4.304 4.677 -0.373 RESID 8 (C): H 7.639 7.639 8.531 -0.892 RESID 9 (R): HA 4.004 4.004 4.037 -0.033 RESID 9 (R): H 8.752 8.752 8.697 0.055 RESID 10 (N): HA 4.392 4.392 4.569 -0.177 RESID 10 (N): H 8.516 8.516 8.295 0.221 RESID 11 (K): HA 4.246 4.246 4.200 0.046 RESID 11 (K): H 7.321 7.321 7.709 -0.388 RESID 12 (H): HA 5.189 5.189 5.050 0.139 RESID 12 (H): H 7.663 7.663 7.816 -0.153 RESID 13 (P): HA 4.451 4.451 4.416 0.035 RESID 14 (D): HA 4.450 4.450 4.427 0.023 RESID 14 (D): H 8.806 8.806 8.251 0.555 RESID 15 (L): HA 4.373 4.373 4.652 -0.279 RESID 15 (L): H 7.636 7.636 7.907 -0.271 N HA C CA CB H RESID 3 (C): ----- 0.238 ----- ----- ----- 0.145 RESID 4 (S): ----- 0.033 ----- ----- ----- 0.197 RESID 5 (D): ----- 0.211 ----- ----- ----- 0.184 RESID 6 (P): ----- -0.094 ----- ----- ----- ----- RESID 7 (P): ----- 0.183 ----- ----- ----- ----- RESID 8 (C): ----- -0.373 ----- ----- ----- -0.892 RESID 9 (R): ----- -0.033 ----- ----- ----- 0.055 RESID 10 (N): ----- -0.177 ----- ----- ----- 0.221 RESID 11 (K): ----- 0.046 ----- ----- ----- -0.388 RESID 12 (H): ----- 0.139 ----- ----- ----- -0.153 RESID 13 (P): ----- 0.035 ----- ----- ----- ----- RESID 14 (D): ----- 0.023 ----- ----- ----- 0.555 RESID 15 (L): ----- -0.279 ----- ----- ----- -0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 14 Average Difference: 0.002 +/- 0.179 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: 0.381 ppm Count: 11 Average Difference: 0.004 +/- 0.399 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.594 -0.080 RESID 2 (C): H 8.939 8.939 8.499 0.440 RESID 3 (C): HA 4.468 4.468 4.320 0.148 RESID 3 (C): H 8.753 8.753 8.431 0.322 RESID 4 (S): HA 4.622 4.622 4.485 0.137 RESID 4 (S): H 7.910 7.910 7.451 0.459 RESID 5 (D): HA 5.356 5.356 5.015 0.341 RESID 5 (D): H 7.980 7.980 7.617 0.363 RESID 6 (P): HA 4.224 4.224 4.295 -0.071 RESID 7 (P): HA 4.384 4.384 4.377 0.007 RESID 8 (C): HA 4.304 4.304 4.738 -0.434 RESID 8 (C): H 7.639 7.639 7.791 -0.152 RESID 9 (R): HA 4.004 4.004 4.467 -0.463 RESID 9 (R): H 8.752 8.752 8.131 0.621 RESID 10 (N): HA 4.392 4.392 4.516 -0.124 RESID 10 (N): H 8.516 8.516 8.787 -0.271 RESID 11 (K): HA 4.246 4.246 4.231 0.015 RESID 11 (K): H 7.321 7.321 8.176 -0.855 RESID 12 (H): HA 5.189 5.189 4.974 0.215 RESID 12 (H): H 7.663 7.663 7.897 -0.234 RESID 13 (P): HA 4.451 4.451 4.764 -0.313 RESID 14 (D): HA 4.450 4.450 4.445 0.005 RESID 14 (D): H 8.806 8.806 8.412 0.394 RESID 15 (L): HA 4.373 4.373 4.582 -0.209 RESID 15 (L): H 7.636 7.636 7.720 -0.084 N HA C CA CB H RESID 3 (C): ----- 0.148 ----- ----- ----- 0.322 RESID 4 (S): ----- 0.137 ----- ----- ----- 0.459 RESID 5 (D): ----- 0.341 ----- ----- ----- 0.363 RESID 6 (P): ----- -0.071 ----- ----- ----- ----- RESID 7 (P): ----- 0.007 ----- ----- ----- ----- RESID 8 (C): ----- -0.434 ----- ----- ----- -0.152 RESID 9 (R): ----- -0.463 ----- ----- ----- 0.621 RESID 10 (N): ----- -0.124 ----- ----- ----- -0.271 RESID 11 (K): ----- 0.015 ----- ----- ----- -0.855 RESID 12 (H): ----- 0.215 ----- ----- ----- -0.234 RESID 13 (P): ----- -0.313 ----- ----- ----- ----- RESID 14 (D): ----- 0.005 ----- ----- ----- 0.394 RESID 15 (L): ----- -0.209 ----- ----- ----- -0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 14 Average Difference: 0.059 +/- 0.236 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: 0.434 ppm Count: 11 Average Difference: -0.091 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.523 -0.009 RESID 2 (C): H 8.939 8.939 8.363 0.576 RESID 3 (C): HA 4.468 4.468 4.329 0.139 RESID 3 (C): H 8.753 8.753 8.375 0.378 RESID 4 (S): HA 4.622 4.622 4.432 0.190 RESID 4 (S): H 7.910 7.910 7.954 -0.044 RESID 5 (D): HA 5.356 5.356 5.093 0.263 RESID 5 (D): H 7.980 7.980 7.683 0.297 RESID 6 (P): HA 4.224 4.224 4.346 -0.122 RESID 7 (P): HA 4.384 4.384 4.262 0.122 RESID 8 (C): HA 4.304 4.304 4.330 -0.026 RESID 8 (C): H 7.639 7.639 8.307 -0.668 RESID 9 (R): HA 4.004 4.004 3.998 0.006 RESID 9 (R): H 8.752 8.752 8.755 -0.003 RESID 10 (N): HA 4.392 4.392 4.572 -0.180 RESID 10 (N): H 8.516 8.516 8.512 0.004 RESID 11 (K): HA 4.246 4.246 4.267 -0.021 RESID 11 (K): H 7.321 7.321 7.827 -0.506 RESID 12 (H): HA 5.189 5.189 5.027 0.162 RESID 12 (H): H 7.663 7.663 7.974 -0.311 RESID 13 (P): HA 4.451 4.451 4.464 -0.013 RESID 14 (D): HA 4.450 4.450 4.444 0.006 RESID 14 (D): H 8.806 8.806 8.348 0.458 RESID 15 (L): HA 4.373 4.373 4.598 -0.225 RESID 15 (L): H 7.636 7.636 7.922 -0.286 N HA C CA CB H RESID 3 (C): ----- 0.139 ----- ----- ----- 0.378 RESID 4 (S): ----- 0.190 ----- ----- ----- -0.044 RESID 5 (D): ----- 0.263 ----- ----- ----- 0.297 RESID 6 (P): ----- -0.122 ----- ----- ----- ----- RESID 7 (P): ----- 0.122 ----- ----- ----- ----- RESID 8 (C): ----- -0.026 ----- ----- ----- -0.668 RESID 9 (R): ----- 0.006 ----- ----- ----- -0.003 RESID 10 (N): ----- -0.180 ----- ----- ----- 0.004 RESID 11 (K): ----- -0.021 ----- ----- ----- -0.506 RESID 12 (H): ----- 0.162 ----- ----- ----- -0.311 RESID 13 (P): ----- -0.013 ----- ----- ----- ----- RESID 14 (D): ----- 0.006 ----- ----- ----- 0.458 RESID 15 (L): ----- -0.225 ----- ----- ----- -0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 14 Average Difference: -0.021 +/- 0.141 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: 0.388 ppm Count: 11 Average Difference: 0.010 +/- 0.407 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.585 -0.071 RESID 2 (C): H 8.939 8.939 8.271 0.668 RESID 3 (C): HA 4.468 4.468 4.390 0.078 RESID 3 (C): H 8.753 8.753 8.251 0.502 RESID 4 (S): HA 4.622 4.622 4.528 0.094 RESID 4 (S): H 7.910 7.910 8.027 -0.117 RESID 5 (D): HA 5.356 5.356 5.129 0.227 RESID 5 (D): H 7.980 7.980 7.649 0.331 RESID 6 (P): HA 4.224 4.224 4.378 -0.154 RESID 7 (P): HA 4.384 4.384 4.249 0.135 RESID 8 (C): HA 4.304 4.304 4.283 0.021 RESID 8 (C): H 7.639 7.639 8.887 -1.248 RESID 9 (R): HA 4.004 4.004 4.028 -0.024 RESID 9 (R): H 8.752 8.752 8.820 -0.068 RESID 10 (N): HA 4.392 4.392 4.659 -0.267 RESID 10 (N): H 8.516 8.516 8.679 -0.163 RESID 11 (K): HA 4.246 4.246 4.237 0.009 RESID 11 (K): H 7.321 7.321 8.018 -0.697 RESID 12 (H): HA 5.189 5.189 4.960 0.229 RESID 12 (H): H 7.663 7.663 7.984 -0.321 RESID 13 (P): HA 4.451 4.451 4.916 -0.465 RESID 14 (D): HA 4.450 4.450 4.490 -0.040 RESID 14 (D): H 8.806 8.806 8.248 0.558 RESID 15 (L): HA 4.373 4.373 4.676 -0.303 RESID 15 (L): H 7.636 7.636 7.706 -0.070 N HA C CA CB H RESID 3 (C): ----- 0.078 ----- ----- ----- 0.502 RESID 4 (S): ----- 0.094 ----- ----- ----- -0.117 RESID 5 (D): ----- 0.227 ----- ----- ----- 0.331 RESID 6 (P): ----- -0.154 ----- ----- ----- ----- RESID 7 (P): ----- 0.135 ----- ----- ----- ----- RESID 8 (C): ----- 0.021 ----- ----- ----- -1.248 RESID 9 (R): ----- -0.024 ----- ----- ----- -0.068 RESID 10 (N): ----- -0.267 ----- ----- ----- -0.163 RESID 11 (K): ----- 0.009 ----- ----- ----- -0.697 RESID 12 (H): ----- 0.229 ----- ----- ----- -0.321 RESID 13 (P): ----- -0.465 ----- ----- ----- ----- RESID 14 (D): ----- -0.040 ----- ----- ----- 0.558 RESID 15 (L): ----- -0.303 ----- ----- ----- -0.070 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: 14 Average Difference: 0.038 +/- 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: 0.549 ppm Count: 11 Average Difference: 0.057 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.341 0.173 RESID 2 (C): H 8.939 8.939 8.358 0.581 RESID 3 (C): HA 4.468 4.468 4.314 0.154 RESID 3 (C): H 8.753 8.753 8.532 0.221 RESID 4 (S): HA 4.622 4.622 4.628 -0.006 RESID 4 (S): H 7.910 7.910 7.597 0.313 RESID 5 (D): HA 5.356 5.356 5.152 0.204 RESID 5 (D): H 7.980 7.980 7.721 0.259 RESID 6 (P): HA 4.224 4.224 4.324 -0.100 RESID 7 (P): HA 4.384 4.384 4.619 -0.235 RESID 8 (C): HA 4.304 4.304 4.504 -0.200 RESID 8 (C): H 7.639 7.639 8.192 -0.553 RESID 9 (R): HA 4.004 4.004 4.099 -0.095 RESID 9 (R): H 8.752 8.752 8.794 -0.042 RESID 10 (N): HA 4.392 4.392 4.576 -0.184 RESID 10 (N): H 8.516 8.516 8.610 -0.094 RESID 11 (K): HA 4.246 4.246 4.217 0.029 RESID 11 (K): H 7.321 7.321 7.768 -0.447 RESID 12 (H): HA 5.189 5.189 4.993 0.196 RESID 12 (H): H 7.663 7.663 7.914 -0.251 RESID 13 (P): HA 4.451 4.451 4.431 0.020 RESID 14 (D): HA 4.450 4.450 4.573 -0.123 RESID 14 (D): H 8.806 8.806 7.944 0.862 RESID 15 (L): HA 4.373 4.373 4.460 -0.087 RESID 15 (L): H 7.636 7.636 7.515 0.121 N HA C CA CB H RESID 3 (C): ----- 0.154 ----- ----- ----- 0.221 RESID 4 (S): ----- -0.006 ----- ----- ----- 0.313 RESID 5 (D): ----- 0.204 ----- ----- ----- 0.259 RESID 6 (P): ----- -0.100 ----- ----- ----- ----- RESID 7 (P): ----- -0.235 ----- ----- ----- ----- RESID 8 (C): ----- -0.200 ----- ----- ----- -0.553 RESID 9 (R): ----- -0.095 ----- ----- ----- -0.042 RESID 10 (N): ----- -0.184 ----- ----- ----- -0.094 RESID 11 (K): ----- 0.029 ----- ----- ----- -0.447 RESID 12 (H): ----- 0.196 ----- ----- ----- -0.251 RESID 13 (P): ----- 0.020 ----- ----- ----- ----- RESID 14 (D): ----- -0.123 ----- ----- ----- 0.862 RESID 15 (L): ----- -0.087 ----- ----- ----- 0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 14 Average Difference: 0.018 +/- 0.152 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: 0.414 ppm Count: 11 Average Difference: -0.088 +/- 0.425 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.635 -0.121 RESID 2 (C): H 8.939 8.939 8.497 0.442 RESID 3 (C): HA 4.468 4.468 4.368 0.100 RESID 3 (C): H 8.753 8.753 8.265 0.488 RESID 4 (S): HA 4.622 4.622 4.442 0.180 RESID 4 (S): H 7.910 7.910 7.656 0.254 RESID 5 (D): HA 5.356 5.356 5.135 0.221 RESID 5 (D): H 7.980 7.980 7.648 0.332 RESID 6 (P): HA 4.224 4.224 4.354 -0.130 RESID 7 (P): HA 4.384 4.384 4.384 -0.000 RESID 8 (C): HA 4.304 4.304 4.229 0.075 RESID 8 (C): H 7.639 7.639 8.680 -1.041 RESID 9 (R): HA 4.004 4.004 4.081 -0.077 RESID 9 (R): H 8.752 8.752 8.734 0.018 RESID 10 (N): HA 4.392 4.392 4.551 -0.159 RESID 10 (N): H 8.516 8.516 8.647 -0.131 RESID 11 (K): HA 4.246 4.246 4.262 -0.016 RESID 11 (K): H 7.321 7.321 7.792 -0.471 RESID 12 (H): HA 5.189 5.189 5.018 0.171 RESID 12 (H): H 7.663 7.663 7.946 -0.283 RESID 13 (P): HA 4.451 4.451 4.813 -0.362 RESID 14 (D): HA 4.450 4.450 4.394 0.056 RESID 14 (D): H 8.806 8.806 8.391 0.415 RESID 15 (L): HA 4.373 4.373 4.643 -0.270 RESID 15 (L): H 7.636 7.636 8.075 -0.439 N HA C CA CB H RESID 3 (C): ----- 0.100 ----- ----- ----- 0.488 RESID 4 (S): ----- 0.180 ----- ----- ----- 0.254 RESID 5 (D): ----- 0.221 ----- ----- ----- 0.332 RESID 6 (P): ----- -0.130 ----- ----- ----- ----- RESID 7 (P): ----- -0.000 ----- ----- ----- ----- RESID 8 (C): ----- 0.075 ----- ----- ----- -1.041 RESID 9 (R): ----- -0.077 ----- ----- ----- 0.018 RESID 10 (N): ----- -0.159 ----- ----- ----- -0.131 RESID 11 (K): ----- -0.016 ----- ----- ----- -0.471 RESID 12 (H): ----- 0.171 ----- ----- ----- -0.283 RESID 13 (P): ----- -0.362 ----- ----- ----- ----- RESID 14 (D): ----- 0.056 ----- ----- ----- 0.415 RESID 15 (L): ----- -0.270 ----- ----- ----- -0.439 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 14 Average Difference: 0.024 +/- 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: 0.465 ppm Count: 11 Average Difference: 0.038 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.560 -0.046 RESID 2 (C): H 8.939 8.939 8.406 0.533 RESID 3 (C): HA 4.468 4.468 4.418 0.050 RESID 3 (C): H 8.753 8.753 8.467 0.286 RESID 4 (S): HA 4.622 4.622 4.592 0.030 RESID 4 (S): H 7.910 7.910 7.443 0.467 RESID 5 (D): HA 5.356 5.356 5.104 0.252 RESID 5 (D): H 7.980 7.980 7.687 0.293 RESID 6 (P): HA 4.224 4.224 4.273 -0.049 RESID 7 (P): HA 4.384 4.384 4.268 0.116 RESID 8 (C): HA 4.304 4.304 5.318 -1.014 RESID 8 (C): H 7.639 7.639 7.797 -0.158 RESID 9 (R): HA 4.004 4.004 4.490 -0.486 RESID 9 (R): H 8.752 8.752 8.125 0.627 RESID 10 (N): HA 4.392 4.392 4.548 -0.156 RESID 10 (N): H 8.516 8.516 8.669 -0.153 RESID 11 (K): HA 4.246 4.246 4.293 -0.047 RESID 11 (K): H 7.321 7.321 7.865 -0.544 RESID 12 (H): HA 5.189 5.189 4.978 0.211 RESID 12 (H): H 7.663 7.663 7.872 -0.209 RESID 13 (P): HA 4.451 4.451 4.493 -0.042 RESID 14 (D): HA 4.450 4.450 4.425 0.025 RESID 14 (D): H 8.806 8.806 8.438 0.368 RESID 15 (L): HA 4.373 4.373 4.620 -0.247 RESID 15 (L): H 7.636 7.636 7.917 -0.281 N HA C CA CB H RESID 3 (C): ----- 0.050 ----- ----- ----- 0.286 RESID 4 (S): ----- 0.030 ----- ----- ----- 0.467 RESID 5 (D): ----- 0.252 ----- ----- ----- 0.293 RESID 6 (P): ----- -0.049 ----- ----- ----- ----- RESID 7 (P): ----- 0.116 ----- ----- ----- ----- RESID 8 (C): ----- -1.014 ----- ----- ----- -0.158 RESID 9 (R): ----- -0.486 ----- ----- ----- 0.627 RESID 10 (N): ----- -0.156 ----- ----- ----- -0.153 RESID 11 (K): ----- -0.047 ----- ----- ----- -0.544 RESID 12 (H): ----- 0.211 ----- ----- ----- -0.209 RESID 13 (P): ----- -0.042 ----- ----- ----- ----- RESID 14 (D): ----- 0.025 ----- ----- ----- 0.368 RESID 15 (L): ----- -0.247 ----- ----- ----- -0.281 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 14 Average Difference: 0.100 +/- 0.321 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: 0.389 ppm Count: 11 Average Difference: -0.112 +/- 0.391 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.628 -0.114 RESID 2 (C): H 8.939 8.939 8.412 0.527 RESID 3 (C): HA 4.468 4.468 4.376 0.092 RESID 3 (C): H 8.753 8.753 8.348 0.405 RESID 4 (S): HA 4.622 4.622 4.525 0.097 RESID 4 (S): H 7.910 7.910 7.924 -0.014 RESID 5 (D): HA 5.356 5.356 5.112 0.244 RESID 5 (D): H 7.980 7.980 7.662 0.318 RESID 6 (P): HA 4.224 4.224 4.261 -0.037 RESID 7 (P): HA 4.384 4.384 4.294 0.090 RESID 8 (C): HA 4.304 4.304 4.511 -0.207 RESID 8 (C): H 7.639 7.639 8.044 -0.405 RESID 9 (R): HA 4.004 4.004 4.062 -0.058 RESID 9 (R): H 8.752 8.752 8.634 0.118 RESID 10 (N): HA 4.392 4.392 4.539 -0.147 RESID 10 (N): H 8.516 8.516 8.482 0.034 RESID 11 (K): HA 4.246 4.246 4.220 0.026 RESID 11 (K): H 7.321 7.321 7.570 -0.249 RESID 12 (H): HA 5.189 5.189 5.006 0.183 RESID 12 (H): H 7.663 7.663 7.927 -0.264 RESID 13 (P): HA 4.451 4.451 4.496 -0.045 RESID 14 (D): HA 4.450 4.450 4.436 0.014 RESID 14 (D): H 8.806 8.806 8.459 0.347 RESID 15 (L): HA 4.373 4.373 4.680 -0.307 RESID 15 (L): H 7.636 7.636 7.752 -0.116 N HA C CA CB H RESID 3 (C): ----- 0.092 ----- ----- ----- 0.405 RESID 4 (S): ----- 0.097 ----- ----- ----- -0.014 RESID 5 (D): ----- 0.244 ----- ----- ----- 0.318 RESID 6 (P): ----- -0.037 ----- ----- ----- ----- RESID 7 (P): ----- 0.090 ----- ----- ----- ----- RESID 8 (C): ----- -0.207 ----- ----- ----- -0.405 RESID 9 (R): ----- -0.058 ----- ----- ----- 0.118 RESID 10 (N): ----- -0.147 ----- ----- ----- 0.034 RESID 11 (K): ----- 0.026 ----- ----- ----- -0.249 RESID 12 (H): ----- 0.183 ----- ----- ----- -0.264 RESID 13 (P): ----- -0.045 ----- ----- ----- ----- RESID 14 (D): ----- 0.014 ----- ----- ----- 0.347 RESID 15 (L): ----- -0.307 ----- ----- ----- -0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 14 Average Difference: 0.012 +/- 0.151 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: 11 Average Difference: -0.064 +/- 0.307 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.400 0.114 RESID 2 (C): H 8.939 8.939 8.484 0.455 RESID 3 (C): HA 4.468 4.468 4.390 0.078 RESID 3 (C): H 8.753 8.753 8.540 0.213 RESID 4 (S): HA 4.622 4.622 4.393 0.229 RESID 4 (S): H 7.910 7.910 8.062 -0.152 RESID 5 (D): HA 5.356 5.356 5.057 0.299 RESID 5 (D): H 7.980 7.980 7.692 0.288 RESID 6 (P): HA 4.224 4.224 4.363 -0.139 RESID 7 (P): HA 4.384 4.384 4.257 0.127 RESID 8 (C): HA 4.304 4.304 4.289 0.015 RESID 8 (C): H 7.639 7.639 8.287 -0.648 RESID 9 (R): HA 4.004 4.004 4.031 -0.027 RESID 9 (R): H 8.752 8.752 8.839 -0.087 RESID 10 (N): HA 4.392 4.392 4.578 -0.186 RESID 10 (N): H 8.516 8.516 8.590 -0.074 RESID 11 (K): HA 4.246 4.246 4.180 0.066 RESID 11 (K): H 7.321 7.321 7.635 -0.314 RESID 12 (H): HA 5.189 5.189 4.911 0.278 RESID 12 (H): H 7.663 7.663 7.963 -0.300 RESID 13 (P): HA 4.451 4.451 4.718 -0.267 RESID 14 (D): HA 4.450 4.450 4.414 0.036 RESID 14 (D): H 8.806 8.806 8.487 0.319 RESID 15 (L): HA 4.373 4.373 4.659 -0.286 RESID 15 (L): H 7.636 7.636 7.943 -0.307 N HA C CA CB H RESID 3 (C): ----- 0.078 ----- ----- ----- 0.213 RESID 4 (S): ----- 0.229 ----- ----- ----- -0.152 RESID 5 (D): ----- 0.299 ----- ----- ----- 0.288 RESID 6 (P): ----- -0.139 ----- ----- ----- ----- RESID 7 (P): ----- 0.127 ----- ----- ----- ----- RESID 8 (C): ----- 0.015 ----- ----- ----- -0.648 RESID 9 (R): ----- -0.027 ----- ----- ----- -0.087 RESID 10 (N): ----- -0.186 ----- ----- ----- -0.074 RESID 11 (K): ----- 0.066 ----- ----- ----- -0.314 RESID 12 (H): ----- 0.278 ----- ----- ----- -0.300 RESID 13 (P): ----- -0.267 ----- ----- ----- ----- RESID 14 (D): ----- 0.036 ----- ----- ----- 0.319 RESID 15 (L): ----- -0.286 ----- ----- ----- -0.307 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: 14 Average Difference: -0.024 +/- 0.188 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: 11 Average Difference: 0.055 +/- 0.338 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.377 0.137 RESID 2 (C): H 8.939 8.939 8.741 0.198 RESID 3 (C): HA 4.468 4.468 4.285 0.183 RESID 3 (C): H 8.753 8.753 8.425 0.328 RESID 4 (S): HA 4.622 4.622 4.596 0.026 RESID 4 (S): H 7.910 7.910 7.616 0.294 RESID 5 (D): HA 5.356 5.356 5.077 0.279 RESID 5 (D): H 7.980 7.980 7.679 0.301 RESID 6 (P): HA 4.224 4.224 4.305 -0.081 RESID 7 (P): HA 4.384 4.384 4.255 0.129 RESID 8 (C): HA 4.304 4.304 4.729 -0.425 RESID 8 (C): H 7.639 7.639 8.296 -0.657 RESID 9 (R): HA 4.004 4.004 4.149 -0.145 RESID 9 (R): H 8.752 8.752 8.779 -0.027 RESID 10 (N): HA 4.392 4.392 4.555 -0.163 RESID 10 (N): H 8.516 8.516 8.279 0.237 RESID 11 (K): HA 4.246 4.246 4.176 0.070 RESID 11 (K): H 7.321 7.321 7.443 -0.122 RESID 12 (H): HA 5.189 5.189 5.042 0.147 RESID 12 (H): H 7.663 7.663 7.761 -0.098 RESID 13 (P): HA 4.451 4.451 4.465 -0.014 RESID 14 (D): HA 4.450 4.450 4.499 -0.049 RESID 14 (D): H 8.806 8.806 8.110 0.696 RESID 15 (L): HA 4.373 4.373 4.483 -0.110 RESID 15 (L): H 7.636 7.636 7.602 0.034 N HA C CA CB H RESID 3 (C): ----- 0.183 ----- ----- ----- 0.328 RESID 4 (S): ----- 0.026 ----- ----- ----- 0.294 RESID 5 (D): ----- 0.279 ----- ----- ----- 0.301 RESID 6 (P): ----- -0.081 ----- ----- ----- ----- RESID 7 (P): ----- 0.129 ----- ----- ----- ----- RESID 8 (C): ----- -0.425 ----- ----- ----- -0.657 RESID 9 (R): ----- -0.145 ----- ----- ----- -0.027 RESID 10 (N): ----- -0.163 ----- ----- ----- 0.237 RESID 11 (K): ----- 0.070 ----- ----- ----- -0.122 RESID 12 (H): ----- 0.147 ----- ----- ----- -0.098 RESID 13 (P): ----- -0.014 ----- ----- ----- ----- RESID 14 (D): ----- -0.049 ----- ----- ----- 0.696 RESID 15 (L): ----- -0.110 ----- ----- ----- 0.034 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: 14 Average Difference: 0.001 +/- 0.180 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: 11 Average Difference: -0.108 +/- 0.346 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.462 0.052 RESID 2 (C): H 8.939 8.939 8.772 0.167 RESID 3 (C): HA 4.468 4.468 4.360 0.108 RESID 3 (C): H 8.753 8.753 8.571 0.182 RESID 4 (S): HA 4.622 4.622 4.617 0.005 RESID 4 (S): H 7.910 7.910 7.573 0.337 RESID 5 (D): HA 5.356 5.356 5.092 0.264 RESID 5 (D): H 7.980 7.980 7.677 0.303 RESID 6 (P): HA 4.224 4.224 4.295 -0.071 RESID 7 (P): HA 4.384 4.384 4.286 0.098 RESID 8 (C): HA 4.304 4.304 5.047 -0.743 RESID 8 (C): H 7.639 7.639 7.965 -0.326 RESID 9 (R): HA 4.004 4.004 4.409 -0.405 RESID 9 (R): H 8.752 8.752 7.960 0.792 RESID 10 (N): HA 4.392 4.392 4.538 -0.146 RESID 10 (N): H 8.516 8.516 8.694 -0.178 RESID 11 (K): HA 4.246 4.246 4.160 0.086 RESID 11 (K): H 7.321 7.321 7.970 -0.649 RESID 12 (H): HA 5.189 5.189 4.943 0.246 RESID 12 (H): H 7.663 7.663 8.012 -0.349 RESID 13 (P): HA 4.451 4.451 4.609 -0.158 RESID 14 (D): HA 4.450 4.450 4.476 -0.026 RESID 14 (D): H 8.806 8.806 8.265 0.541 RESID 15 (L): HA 4.373 4.373 4.710 -0.337 RESID 15 (L): H 7.636 7.636 7.700 -0.064 N HA C CA CB H RESID 3 (C): ----- 0.108 ----- ----- ----- 0.182 RESID 4 (S): ----- 0.005 ----- ----- ----- 0.337 RESID 5 (D): ----- 0.264 ----- ----- ----- 0.303 RESID 6 (P): ----- -0.071 ----- ----- ----- ----- RESID 7 (P): ----- 0.098 ----- ----- ----- ----- RESID 8 (C): ----- -0.743 ----- ----- ----- -0.326 RESID 9 (R): ----- -0.405 ----- ----- ----- 0.792 RESID 10 (N): ----- -0.146 ----- ----- ----- -0.178 RESID 11 (K): ----- 0.086 ----- ----- ----- -0.649 RESID 12 (H): ----- 0.246 ----- ----- ----- -0.349 RESID 13 (P): ----- -0.158 ----- ----- ----- ----- RESID 14 (D): ----- -0.026 ----- ----- ----- 0.541 RESID 15 (L): ----- -0.337 ----- ----- ----- -0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 14 Average Difference: 0.073 +/- 0.273 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: 0.413 ppm Count: 11 Average Difference: -0.069 +/- 0.427 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.462 0.052 RESID 2 (C): H 8.939 8.939 8.375 0.564 RESID 3 (C): HA 4.468 4.468 4.257 0.211 RESID 3 (C): H 8.753 8.753 8.587 0.166 RESID 4 (S): HA 4.622 4.622 4.437 0.185 RESID 4 (S): H 7.910 7.910 7.984 -0.074 RESID 5 (D): HA 5.356 5.356 5.159 0.197 RESID 5 (D): H 7.980 7.980 7.692 0.288 RESID 6 (P): HA 4.224 4.224 4.329 -0.105 RESID 7 (P): HA 4.384 4.384 4.216 0.168 RESID 8 (C): HA 4.304 4.304 4.572 -0.268 RESID 8 (C): H 7.639 7.639 7.927 -0.288 RESID 9 (R): HA 4.004 4.004 4.126 -0.122 RESID 9 (R): H 8.752 8.752 8.897 -0.145 RESID 10 (N): HA 4.392 4.392 4.558 -0.166 RESID 10 (N): H 8.516 8.516 8.405 0.111 RESID 11 (K): HA 4.246 4.246 4.263 -0.017 RESID 11 (K): H 7.321 7.321 7.629 -0.308 RESID 12 (H): HA 5.189 5.189 5.000 0.189 RESID 12 (H): H 7.663 7.663 7.705 -0.042 RESID 13 (P): HA 4.451 4.451 4.623 -0.172 RESID 14 (D): HA 4.450 4.450 4.512 -0.062 RESID 14 (D): H 8.806 8.806 8.268 0.538 RESID 15 (L): HA 4.373 4.373 4.446 -0.073 RESID 15 (L): H 7.636 7.636 8.231 -0.595 N HA C CA CB H RESID 3 (C): ----- 0.211 ----- ----- ----- 0.166 RESID 4 (S): ----- 0.185 ----- ----- ----- -0.074 RESID 5 (D): ----- 0.197 ----- ----- ----- 0.288 RESID 6 (P): ----- -0.105 ----- ----- ----- ----- RESID 7 (P): ----- 0.168 ----- ----- ----- ----- RESID 8 (C): ----- -0.268 ----- ----- ----- -0.288 RESID 9 (R): ----- -0.122 ----- ----- ----- -0.145 RESID 10 (N): ----- -0.166 ----- ----- ----- 0.111 RESID 11 (K): ----- -0.017 ----- ----- ----- -0.308 RESID 12 (H): ----- 0.189 ----- ----- ----- -0.042 RESID 13 (P): ----- -0.172 ----- ----- ----- ----- RESID 14 (D): ----- -0.062 ----- ----- ----- 0.538 RESID 15 (L): ----- -0.073 ----- ----- ----- -0.595 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 14 Average Difference: -0.001 +/- 0.164 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: 0.343 ppm Count: 11 Average Difference: -0.019 +/- 0.359 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.533 -0.019 RESID 2 (C): H 8.939 8.939 8.175 0.764 RESID 3 (C): HA 4.468 4.468 4.320 0.148 RESID 3 (C): H 8.753 8.753 8.537 0.216 RESID 4 (S): HA 4.622 4.622 4.387 0.235 RESID 4 (S): H 7.910 7.910 8.143 -0.233 RESID 5 (D): HA 5.356 5.356 4.980 0.376 RESID 5 (D): H 7.980 7.980 7.554 0.426 RESID 6 (P): HA 4.224 4.224 4.332 -0.108 RESID 7 (P): HA 4.384 4.384 4.404 -0.020 RESID 8 (C): HA 4.304 4.304 4.969 -0.665 RESID 8 (C): H 7.639 7.639 7.976 -0.337 RESID 9 (R): HA 4.004 4.004 4.464 -0.460 RESID 9 (R): H 8.752 8.752 8.064 0.688 RESID 10 (N): HA 4.392 4.392 4.581 -0.189 RESID 10 (N): H 8.516 8.516 8.689 -0.173 RESID 11 (K): HA 4.246 4.246 4.258 -0.012 RESID 11 (K): H 7.321 7.321 8.130 -0.809 RESID 12 (H): HA 5.189 5.189 4.958 0.231 RESID 12 (H): H 7.663 7.663 7.864 -0.201 RESID 13 (P): HA 4.451 4.451 4.456 -0.005 RESID 14 (D): HA 4.450 4.450 4.439 0.011 RESID 14 (D): H 8.806 8.806 8.349 0.457 RESID 15 (L): HA 4.373 4.373 4.636 -0.263 RESID 15 (L): H 7.636 7.636 7.798 -0.162 N HA C CA CB H RESID 3 (C): ----- 0.148 ----- ----- ----- 0.216 RESID 4 (S): ----- 0.235 ----- ----- ----- -0.233 RESID 5 (D): ----- 0.376 ----- ----- ----- 0.426 RESID 6 (P): ----- -0.108 ----- ----- ----- ----- RESID 7 (P): ----- -0.020 ----- ----- ----- ----- RESID 8 (C): ----- -0.665 ----- ----- ----- -0.337 RESID 9 (R): ----- -0.460 ----- ----- ----- 0.688 RESID 10 (N): ----- -0.189 ----- ----- ----- -0.173 RESID 11 (K): ----- -0.012 ----- ----- ----- -0.809 RESID 12 (H): ----- 0.231 ----- ----- ----- -0.201 RESID 13 (P): ----- -0.005 ----- ----- ----- ----- RESID 14 (D): ----- 0.011 ----- ----- ----- 0.457 RESID 15 (L): ----- -0.263 ----- ----- ----- -0.162 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 14 Average Difference: 0.053 +/- 0.278 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: 0.468 ppm Count: 11 Average Difference: -0.058 +/- 0.487 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.573 -0.059 RESID 2 (C): H 8.939 8.939 8.628 0.311 RESID 3 (C): HA 4.468 4.468 4.455 0.013 RESID 3 (C): H 8.753 8.753 8.589 0.164 RESID 4 (S): HA 4.622 4.622 4.520 0.102 RESID 4 (S): H 7.910 7.910 7.613 0.297 RESID 5 (D): HA 5.356 5.356 5.009 0.347 RESID 5 (D): H 7.980 7.980 7.639 0.341 RESID 6 (P): HA 4.224 4.224 4.361 -0.137 RESID 7 (P): HA 4.384 4.384 4.294 0.090 RESID 8 (C): HA 4.304 4.304 4.687 -0.383 RESID 8 (C): H 7.639 7.639 8.231 -0.592 RESID 9 (R): HA 4.004 4.004 4.506 -0.502 RESID 9 (R): H 8.752 8.752 7.870 0.882 RESID 10 (N): HA 4.392 4.392 4.562 -0.170 RESID 10 (N): H 8.516 8.516 8.728 -0.212 RESID 11 (K): HA 4.246 4.246 4.181 0.065 RESID 11 (K): H 7.321 7.321 7.576 -0.255 RESID 12 (H): HA 5.189 5.189 4.961 0.228 RESID 12 (H): H 7.663 7.663 7.867 -0.204 RESID 13 (P): HA 4.451 4.451 4.392 0.059 RESID 14 (D): HA 4.450 4.450 4.423 0.027 RESID 14 (D): H 8.806 8.806 8.310 0.496 RESID 15 (L): HA 4.373 4.373 4.632 -0.259 RESID 15 (L): H 7.636 7.636 7.722 -0.086 N HA C CA CB H RESID 3 (C): ----- 0.013 ----- ----- ----- 0.164 RESID 4 (S): ----- 0.102 ----- ----- ----- 0.297 RESID 5 (D): ----- 0.347 ----- ----- ----- 0.341 RESID 6 (P): ----- -0.137 ----- ----- ----- ----- RESID 7 (P): ----- 0.090 ----- ----- ----- ----- RESID 8 (C): ----- -0.383 ----- ----- ----- -0.592 RESID 9 (R): ----- -0.502 ----- ----- ----- 0.882 RESID 10 (N): ----- -0.170 ----- ----- ----- -0.212 RESID 11 (K): ----- 0.065 ----- ----- ----- -0.255 RESID 12 (H): ----- 0.228 ----- ----- ----- -0.204 RESID 13 (P): ----- 0.059 ----- ----- ----- ----- RESID 14 (D): ----- 0.027 ----- ----- ----- 0.496 RESID 15 (L): ----- -0.259 ----- ----- ----- -0.086 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 14 Average Difference: 0.041 +/- 0.231 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: 0.411 ppm Count: 11 Average Difference: -0.104 +/- 0.418 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.448 0.066 RESID 2 (C): H 8.939 8.939 8.447 0.492 RESID 3 (C): HA 4.468 4.468 4.266 0.202 RESID 3 (C): H 8.753 8.753 8.501 0.252 RESID 4 (S): HA 4.622 4.622 4.550 0.072 RESID 4 (S): H 7.910 7.910 7.599 0.311 RESID 5 (D): HA 5.356 5.356 5.092 0.264 RESID 5 (D): H 7.980 7.980 7.951 0.029 RESID 6 (P): HA 4.224 4.224 4.302 -0.078 RESID 7 (P): HA 4.384 4.384 4.212 0.172 RESID 8 (C): HA 4.304 4.304 4.803 -0.499 RESID 8 (C): H 7.639 7.639 7.897 -0.258 RESID 9 (R): HA 4.004 4.004 4.044 -0.040 RESID 9 (R): H 8.752 8.752 8.409 0.343 RESID 10 (N): HA 4.392 4.392 4.582 -0.190 RESID 10 (N): H 8.516 8.516 8.369 0.147 RESID 11 (K): HA 4.246 4.246 4.249 -0.003 RESID 11 (K): H 7.321 7.321 7.821 -0.500 RESID 12 (H): HA 5.189 5.189 4.973 0.216 RESID 12 (H): H 7.663 7.663 7.802 -0.139 RESID 13 (P): HA 4.451 4.451 4.943 -0.492 RESID 14 (D): HA 4.450 4.450 4.402 0.048 RESID 14 (D): H 8.806 8.806 8.366 0.440 RESID 15 (L): HA 4.373 4.373 4.523 -0.150 RESID 15 (L): H 7.636 7.636 8.172 -0.536 N HA C CA CB H RESID 3 (C): ----- 0.202 ----- ----- ----- 0.252 RESID 4 (S): ----- 0.072 ----- ----- ----- 0.311 RESID 5 (D): ----- 0.264 ----- ----- ----- 0.029 RESID 6 (P): ----- -0.078 ----- ----- ----- ----- RESID 7 (P): ----- 0.172 ----- ----- ----- ----- RESID 8 (C): ----- -0.499 ----- ----- ----- -0.258 RESID 9 (R): ----- -0.040 ----- ----- ----- 0.343 RESID 10 (N): ----- -0.190 ----- ----- ----- 0.147 RESID 11 (K): ----- -0.003 ----- ----- ----- -0.500 RESID 12 (H): ----- 0.216 ----- ----- ----- -0.139 RESID 13 (P): ----- -0.492 ----- ----- ----- ----- RESID 14 (D): ----- 0.048 ----- ----- ----- 0.440 RESID 15 (L): ----- -0.150 ----- ----- ----- -0.536 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: 14 Average Difference: 0.029 +/- 0.239 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: 0.351 ppm Count: 11 Average Difference: -0.053 +/- 0.364 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.419 0.095 RESID 2 (C): H 8.939 8.939 8.426 0.513 RESID 3 (C): HA 4.468 4.468 4.633 -0.165 RESID 3 (C): H 8.753 8.753 8.368 0.385 RESID 4 (S): HA 4.622 4.622 4.461 0.161 RESID 4 (S): H 7.910 7.910 7.471 0.439 RESID 5 (D): HA 5.356 5.356 5.020 0.336 RESID 5 (D): H 7.980 7.980 7.703 0.277 RESID 6 (P): HA 4.224 4.224 4.261 -0.037 RESID 7 (P): HA 4.384 4.384 4.398 -0.014 RESID 8 (C): HA 4.304 4.304 4.911 -0.607 RESID 8 (C): H 7.639 7.639 7.968 -0.329 RESID 9 (R): HA 4.004 4.004 4.569 -0.565 RESID 9 (R): H 8.752 8.752 8.185 0.567 RESID 10 (N): HA 4.392 4.392 4.556 -0.164 RESID 10 (N): H 8.516 8.516 8.725 -0.209 RESID 11 (K): HA 4.246 4.246 4.215 0.031 RESID 11 (K): H 7.321 7.321 8.131 -0.810 RESID 12 (H): HA 5.189 5.189 4.945 0.244 RESID 12 (H): H 7.663 7.663 7.855 -0.192 RESID 13 (P): HA 4.451 4.451 4.621 -0.170 RESID 14 (D): HA 4.450 4.450 4.470 -0.020 RESID 14 (D): H 8.806 8.806 8.249 0.557 RESID 15 (L): HA 4.373 4.373 4.581 -0.208 RESID 15 (L): H 7.636 7.636 7.720 -0.084 N HA C CA CB H RESID 3 (C): ----- -0.165 ----- ----- ----- 0.385 RESID 4 (S): ----- 0.161 ----- ----- ----- 0.439 RESID 5 (D): ----- 0.336 ----- ----- ----- 0.277 RESID 6 (P): ----- -0.037 ----- ----- ----- ----- RESID 7 (P): ----- -0.014 ----- ----- ----- ----- RESID 8 (C): ----- -0.607 ----- ----- ----- -0.329 RESID 9 (R): ----- -0.565 ----- ----- ----- 0.567 RESID 10 (N): ----- -0.164 ----- ----- ----- -0.209 RESID 11 (K): ----- 0.031 ----- ----- ----- -0.810 RESID 12 (H): ----- 0.244 ----- ----- ----- -0.192 RESID 13 (P): ----- -0.170 ----- ----- ----- ----- RESID 14 (D): ----- -0.020 ----- ----- ----- 0.557 RESID 15 (L): ----- -0.208 ----- ----- ----- -0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 14 Average Difference: 0.078 +/- 0.269 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: 0.444 ppm Count: 11 Average Difference: -0.101 +/- 0.453 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.514 4.514 4.540 -0.026 RESID 2 (C): H 8.939 8.939 8.438 0.501 RESID 3 (C): HA 4.468 4.468 4.373 0.095 RESID 3 (C): H 8.753 8.753 8.504 0.249 RESID 4 (S): HA 4.622 4.622 4.346 0.276 RESID 4 (S): H 7.910 7.910 7.841 0.069 RESID 5 (D): HA 5.356 5.356 4.993 0.363 RESID 5 (D): H 7.980 7.980 7.658 0.322 RESID 6 (P): HA 4.224 4.224 4.273 -0.049 RESID 7 (P): HA 4.384 4.384 4.305 0.079 RESID 8 (C): HA 4.304 4.304 4.374 -0.070 RESID 8 (C): H 7.639 7.639 7.889 -0.250 RESID 9 (R): HA 4.004 4.004 4.081 -0.077 RESID 9 (R): H 8.752 8.752 8.592 0.160 RESID 10 (N): HA 4.392 4.392 4.563 -0.171 RESID 10 (N): H 8.516 8.516 8.713 -0.197 RESID 11 (K): HA 4.246 4.246 4.180 0.066 RESID 11 (K): H 7.321 7.321 7.731 -0.410 RESID 12 (H): HA 5.189 5.189 4.955 0.234 RESID 12 (H): H 7.663 7.663 7.958 -0.295 RESID 13 (P): HA 4.451 4.451 4.936 -0.485 RESID 14 (D): HA 4.450 4.450 4.406 0.044 RESID 14 (D): H 8.806 8.806 8.213 0.593 RESID 15 (L): HA 4.373 4.373 4.568 -0.195 RESID 15 (L): H 7.636 7.636 8.035 -0.399 N HA C CA CB H RESID 3 (C): ----- 0.095 ----- ----- ----- 0.249 RESID 4 (S): ----- 0.276 ----- ----- ----- 0.069 RESID 5 (D): ----- 0.363 ----- ----- ----- 0.322 RESID 6 (P): ----- -0.049 ----- ----- ----- ----- RESID 7 (P): ----- 0.079 ----- ----- ----- ----- RESID 8 (C): ----- -0.070 ----- ----- ----- -0.250 RESID 9 (R): ----- -0.077 ----- ----- ----- 0.160 RESID 10 (N): ----- -0.171 ----- ----- ----- -0.197 RESID 11 (K): ----- 0.066 ----- ----- ----- -0.410 RESID 12 (H): ----- 0.234 ----- ----- ----- -0.295 RESID 13 (P): ----- -0.485 ----- ----- ----- ----- RESID 14 (D): ----- 0.044 ----- ----- ----- 0.593 RESID 15 (L): ----- -0.195 ----- ----- ----- -0.399 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: 14 Average Difference: -0.006 +/- 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: 0.346 ppm Count: 11 Average Difference: -0.031 +/- 0.361 ppm