For BMRB entry 18481: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 3.688 0.655 RESID 2 (L): H 8.093 8.093 7.699 0.394 RESID 3 (S): HA 4.275 4.275 4.824 -0.549 RESID 3 (S): H 7.783 7.783 8.065 -0.282 RESID 4 (Q): HA 4.260 4.260 4.497 -0.237 RESID 4 (Q): H 7.962 7.962 9.790 -1.828 RESID 5 (G): H 8.187 8.187 8.971 -0.784 RESID 6 (V): HA 4.134 4.134 5.173 -1.039 RESID 6 (V): H 7.789 7.789 8.106 -0.317 RESID 7 (E): HA 4.560 4.560 4.642 -0.082 RESID 7 (E): H 7.693 7.693 9.124 -1.431 RESID 8 (P): HA 4.334 4.334 5.013 -0.679 RESID 9 (D): HA 4.575 4.575 4.864 -0.289 RESID 9 (D): H 8.195 8.195 8.614 -0.419 RESID 10 (I): HA 4.126 4.126 4.062 0.064 RESID 10 (I): H 7.617 7.617 8.810 -1.193 RESID 11 (G): H 8.307 8.307 7.572 0.735 RESID 12 (Q): HA 4.307 4.307 3.779 0.528 RESID 12 (Q): H 7.945 7.945 8.827 -0.882 RESID 13 (T): HA 4.169 4.169 4.227 -0.058 RESID 13 (T): H 7.745 7.745 8.155 -0.410 RESID 14 (Y): HA 4.417 4.417 4.259 0.158 RESID 14 (Y): H 7.739 7.739 7.435 0.304 RESID 15 (F): HA 4.517 4.517 4.892 -0.375 RESID 15 (F): H 8.178 8.178 8.676 -0.498 RESID 16 (E): HA 4.292 4.292 4.517 -0.225 RESID 16 (E): H 8.152 8.152 8.442 -0.290 RESID 17 (E): HA 4.318 4.318 4.715 -0.397 RESID 17 (E): H 8.002 8.002 8.875 -0.873 RESID 18 (S): HA 4.329 4.329 4.529 -0.200 RESID 18 (S): H 8.036 8.036 8.413 -0.377 RESID 19 (R): HA 4.335 4.335 4.297 0.038 RESID 19 (R): H 8.133 8.133 8.635 -0.502 RESID 20 (I): HA 4.184 4.184 4.158 0.026 RESID 20 (I): H 7.823 7.823 7.779 0.044 RESID 21 (N): HA 4.525 4.525 4.332 0.193 RESID 21 (N): H 8.212 8.212 8.239 -0.027 RESID 22 (Q): HA 4.234 4.234 4.280 -0.046 RESID 22 (Q): H 7.843 7.843 8.026 -0.183 N HA C CA CB H RESID 3 (S): ----- -0.549 ----- ----- ----- -0.282 RESID 4 (Q): ----- -0.237 ----- ----- ----- -1.828 RESID 5 (G): ----- ----- ----- ----- ----- -0.784 RESID 6 (V): ----- -1.039 ----- ----- ----- -0.317 RESID 7 (E): ----- -0.082 ----- ----- ----- -1.431 RESID 8 (P): ----- -0.679 ----- ----- ----- ----- RESID 9 (D): ----- -0.289 ----- ----- ----- -0.419 RESID 10 (I): ----- 0.064 ----- ----- ----- -1.193 RESID 11 (G): ----- ----- ----- ----- ----- 0.735 RESID 12 (Q): ----- 0.528 ----- ----- ----- -0.882 RESID 13 (T): ----- -0.058 ----- ----- ----- -0.410 RESID 14 (Y): ----- 0.158 ----- ----- ----- 0.304 RESID 15 (F): ----- -0.375 ----- ----- ----- -0.498 RESID 16 (E): ----- -0.225 ----- ----- ----- -0.290 RESID 17 (E): ----- -0.397 ----- ----- ----- -0.873 RESID 18 (S): ----- -0.200 ----- ----- ----- -0.377 RESID 19 (R): ----- 0.038 ----- ----- ----- -0.502 RESID 20 (I): ----- 0.026 ----- ----- ----- 0.044 RESID 21 (N): ----- 0.193 ----- ----- ----- -0.027 RESID 22 (Q): ----- -0.046 ----- ----- ----- -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: 0.382 ppm Count: 23 Average Difference: 0.137 +/- 0.364 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: 0.743 ppm Count: 20 Average Difference: 0.441 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.058 0.285 RESID 2 (L): H 8.093 8.093 8.341 -0.248 RESID 3 (S): HA 4.275 4.275 4.844 -0.569 RESID 3 (S): H 7.783 7.783 7.785 -0.002 RESID 4 (Q): HA 4.260 4.260 4.249 0.011 RESID 4 (Q): H 7.962 7.962 8.587 -0.625 RESID 5 (G): H 8.187 8.187 8.985 -0.798 RESID 6 (V): HA 4.134 4.134 3.538 0.596 RESID 6 (V): H 7.789 7.789 8.049 -0.260 RESID 7 (E): HA 4.560 4.560 4.585 -0.025 RESID 7 (E): H 7.693 7.693 8.401 -0.708 RESID 8 (P): HA 4.334 4.334 4.527 -0.193 RESID 9 (D): HA 4.575 4.575 4.575 0.000 RESID 9 (D): H 8.195 8.195 8.420 -0.225 RESID 10 (I): HA 4.126 4.126 3.989 0.137 RESID 10 (I): H 7.617 7.617 7.823 -0.206 RESID 11 (G): H 8.307 8.307 8.283 0.024 RESID 12 (Q): HA 4.307 4.307 4.347 -0.040 RESID 12 (Q): H 7.945 7.945 8.513 -0.568 RESID 13 (T): HA 4.169 4.169 4.025 0.144 RESID 13 (T): H 7.745 7.745 7.945 -0.200 RESID 14 (Y): HA 4.417 4.417 4.362 0.055 RESID 14 (Y): H 7.739 7.739 7.405 0.334 RESID 15 (F): HA 4.517 4.517 5.055 -0.538 RESID 15 (F): H 8.178 8.178 7.938 0.240 RESID 16 (E): HA 4.292 4.292 4.166 0.126 RESID 16 (E): H 8.152 8.152 8.032 0.120 RESID 17 (E): HA 4.318 4.318 4.014 0.304 RESID 17 (E): H 8.002 8.002 8.669 -0.667 RESID 18 (S): HA 4.329 4.329 4.676 -0.347 RESID 18 (S): H 8.036 8.036 8.742 -0.706 RESID 19 (R): HA 4.335 4.335 4.585 -0.250 RESID 19 (R): H 8.133 8.133 8.307 -0.174 RESID 20 (I): HA 4.184 4.184 4.282 -0.098 RESID 20 (I): H 7.823 7.823 7.609 0.214 RESID 21 (N): HA 4.525 4.525 4.937 -0.412 RESID 21 (N): H 8.212 8.212 8.393 -0.181 RESID 22 (Q): HA 4.234 4.234 4.421 -0.187 RESID 22 (Q): H 7.843 7.843 7.727 0.116 N HA C CA CB H RESID 3 (S): ----- -0.569 ----- ----- ----- -0.002 RESID 4 (Q): ----- 0.011 ----- ----- ----- -0.625 RESID 5 (G): ----- ----- ----- ----- ----- -0.798 RESID 6 (V): ----- 0.596 ----- ----- ----- -0.260 RESID 7 (E): ----- -0.025 ----- ----- ----- -0.708 RESID 8 (P): ----- -0.193 ----- ----- ----- ----- RESID 9 (D): ----- 0.000 ----- ----- ----- -0.225 RESID 10 (I): ----- 0.137 ----- ----- ----- -0.206 RESID 11 (G): ----- ----- ----- ----- ----- 0.024 RESID 12 (Q): ----- -0.040 ----- ----- ----- -0.568 RESID 13 (T): ----- 0.144 ----- ----- ----- -0.200 RESID 14 (Y): ----- 0.055 ----- ----- ----- 0.334 RESID 15 (F): ----- -0.538 ----- ----- ----- 0.240 RESID 16 (E): ----- 0.126 ----- ----- ----- 0.120 RESID 17 (E): ----- 0.304 ----- ----- ----- -0.667 RESID 18 (S): ----- -0.347 ----- ----- ----- -0.706 RESID 19 (R): ----- -0.250 ----- ----- ----- -0.174 RESID 20 (I): ----- -0.098 ----- ----- ----- 0.214 RESID 21 (N): ----- -0.412 ----- ----- ----- -0.181 RESID 22 (Q): ----- -0.187 ----- ----- ----- 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: 0.272 ppm Count: 23 Average Difference: 0.061 +/- 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: 0.410 ppm Count: 20 Average Difference: 0.226 +/- 0.351 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 3.446 0.897 RESID 2 (L): H 8.093 8.093 8.124 -0.031 RESID 3 (S): HA 4.275 4.275 4.645 -0.370 RESID 3 (S): H 7.783 7.783 8.166 -0.383 RESID 4 (Q): HA 4.260 4.260 4.479 -0.219 RESID 4 (Q): H 7.962 7.962 9.286 -1.324 RESID 5 (G): H 8.187 8.187 8.350 -0.163 RESID 6 (V): HA 4.134 4.134 4.335 -0.201 RESID 6 (V): H 7.789 7.789 8.461 -0.672 RESID 7 (E): HA 4.560 4.560 4.694 -0.134 RESID 7 (E): H 7.693 7.693 8.205 -0.512 RESID 8 (P): HA 4.334 4.334 5.380 -1.046 RESID 9 (D): HA 4.575 4.575 4.890 -0.315 RESID 9 (D): H 8.195 8.195 8.955 -0.760 RESID 10 (I): HA 4.126 4.126 3.907 0.219 RESID 10 (I): H 7.617 7.617 8.788 -1.171 RESID 11 (G): H 8.307 8.307 7.643 0.664 RESID 12 (Q): HA 4.307 4.307 3.989 0.318 RESID 12 (Q): H 7.945 7.945 8.177 -0.232 RESID 13 (T): HA 4.169 4.169 4.211 -0.042 RESID 13 (T): H 7.745 7.745 7.540 0.205 RESID 14 (Y): HA 4.417 4.417 4.671 -0.254 RESID 14 (Y): H 7.739 7.739 7.601 0.138 RESID 15 (F): HA 4.517 4.517 4.623 -0.106 RESID 15 (F): H 8.178 8.178 8.706 -0.528 RESID 16 (E): HA 4.292 4.292 4.493 -0.201 RESID 16 (E): H 8.152 8.152 8.780 -0.628 RESID 17 (E): HA 4.318 4.318 4.315 0.003 RESID 17 (E): H 8.002 8.002 8.969 -0.967 RESID 18 (S): HA 4.329 4.329 4.499 -0.170 RESID 18 (S): H 8.036 8.036 8.368 -0.332 RESID 19 (R): HA 4.335 4.335 4.163 0.172 RESID 19 (R): H 8.133 8.133 7.859 0.274 RESID 20 (I): HA 4.184 4.184 3.792 0.392 RESID 20 (I): H 7.823 7.823 8.220 -0.397 RESID 21 (N): HA 4.525 4.525 4.798 -0.273 RESID 21 (N): H 8.212 8.212 9.471 -1.259 RESID 22 (Q): HA 4.234 4.234 4.549 -0.315 RESID 22 (Q): H 7.843 7.843 8.178 -0.335 N HA C CA CB H RESID 3 (S): ----- -0.370 ----- ----- ----- -0.383 RESID 4 (Q): ----- -0.219 ----- ----- ----- -1.324 RESID 5 (G): ----- ----- ----- ----- ----- -0.163 RESID 6 (V): ----- -0.201 ----- ----- ----- -0.672 RESID 7 (E): ----- -0.134 ----- ----- ----- -0.512 RESID 8 (P): ----- -1.046 ----- ----- ----- ----- RESID 9 (D): ----- -0.315 ----- ----- ----- -0.760 RESID 10 (I): ----- 0.219 ----- ----- ----- -1.171 RESID 11 (G): ----- ----- ----- ----- ----- 0.664 RESID 12 (Q): ----- 0.318 ----- ----- ----- -0.232 RESID 13 (T): ----- -0.042 ----- ----- ----- 0.205 RESID 14 (Y): ----- -0.254 ----- ----- ----- 0.138 RESID 15 (F): ----- -0.106 ----- ----- ----- -0.528 RESID 16 (E): ----- -0.201 ----- ----- ----- -0.628 RESID 17 (E): ----- 0.003 ----- ----- ----- -0.967 RESID 18 (S): ----- -0.170 ----- ----- ----- -0.332 RESID 19 (R): ----- 0.172 ----- ----- ----- 0.274 RESID 20 (I): ----- 0.392 ----- ----- ----- -0.397 RESID 21 (N): ----- -0.273 ----- ----- ----- -1.259 RESID 22 (Q): ----- -0.315 ----- ----- ----- -0.335 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 23 Average Difference: 0.066 +/- 0.479 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: 0.663 ppm Count: 20 Average Difference: 0.421 +/- 0.526 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.007 0.336 RESID 2 (L): H 8.093 8.093 8.201 -0.108 RESID 3 (S): HA 4.275 4.275 4.403 -0.128 RESID 3 (S): H 7.783 7.783 8.309 -0.526 RESID 4 (Q): HA 4.260 4.260 4.472 -0.212 RESID 4 (Q): H 7.962 7.962 8.524 -0.562 RESID 5 (G): H 8.187 8.187 7.862 0.325 RESID 6 (V): HA 4.134 4.134 4.496 -0.362 RESID 6 (V): H 7.789 7.789 8.102 -0.313 RESID 7 (E): HA 4.560 4.560 4.275 0.285 RESID 7 (E): H 7.693 7.693 8.246 -0.553 RESID 8 (P): HA 4.334 4.334 4.645 -0.311 RESID 9 (D): HA 4.575 4.575 4.629 -0.054 RESID 9 (D): H 8.195 8.195 8.363 -0.168 RESID 10 (I): HA 4.126 4.126 3.440 0.686 RESID 10 (I): H 7.617 7.617 7.702 -0.085 RESID 11 (G): H 8.307 8.307 7.483 0.824 RESID 12 (Q): HA 4.307 4.307 4.084 0.223 RESID 12 (Q): H 7.945 7.945 8.124 -0.179 RESID 13 (T): HA 4.169 4.169 4.144 0.025 RESID 13 (T): H 7.745 7.745 7.446 0.299 RESID 14 (Y): HA 4.417 4.417 4.669 -0.252 RESID 14 (Y): H 7.739 7.739 7.471 0.268 RESID 15 (F): HA 4.517 4.517 4.854 -0.337 RESID 15 (F): H 8.178 8.178 8.786 -0.608 RESID 16 (E): HA 4.292 4.292 4.795 -0.503 RESID 16 (E): H 8.152 8.152 9.011 -0.859 RESID 17 (E): HA 4.318 4.318 4.569 -0.251 RESID 17 (E): H 8.002 8.002 8.544 -0.542 RESID 18 (S): HA 4.329 4.329 4.113 0.216 RESID 18 (S): H 8.036 8.036 8.221 -0.185 RESID 19 (R): HA 4.335 4.335 4.462 -0.127 RESID 19 (R): H 8.133 8.133 8.226 -0.093 RESID 20 (I): HA 4.184 4.184 3.532 0.652 RESID 20 (I): H 7.823 7.823 7.863 -0.040 RESID 21 (N): HA 4.525 4.525 4.891 -0.366 RESID 21 (N): H 8.212 8.212 7.729 0.483 RESID 22 (Q): HA 4.234 4.234 4.688 -0.454 RESID 22 (Q): H 7.843 7.843 8.183 -0.340 N HA C CA CB H RESID 3 (S): ----- -0.128 ----- ----- ----- -0.526 RESID 4 (Q): ----- -0.212 ----- ----- ----- -0.562 RESID 5 (G): ----- ----- ----- ----- ----- 0.325 RESID 6 (V): ----- -0.362 ----- ----- ----- -0.313 RESID 7 (E): ----- 0.285 ----- ----- ----- -0.553 RESID 8 (P): ----- -0.311 ----- ----- ----- ----- RESID 9 (D): ----- -0.054 ----- ----- ----- -0.168 RESID 10 (I): ----- 0.686 ----- ----- ----- -0.085 RESID 11 (G): ----- ----- ----- ----- ----- 0.824 RESID 12 (Q): ----- 0.223 ----- ----- ----- -0.179 RESID 13 (T): ----- 0.025 ----- ----- ----- 0.299 RESID 14 (Y): ----- -0.252 ----- ----- ----- 0.268 RESID 15 (F): ----- -0.337 ----- ----- ----- -0.608 RESID 16 (E): ----- -0.503 ----- ----- ----- -0.859 RESID 17 (E): ----- -0.251 ----- ----- ----- -0.542 RESID 18 (S): ----- 0.216 ----- ----- ----- -0.185 RESID 19 (R): ----- -0.127 ----- ----- ----- -0.093 RESID 20 (I): ----- 0.652 ----- ----- ----- -0.040 RESID 21 (N): ----- -0.366 ----- ----- ----- 0.483 RESID 22 (Q): ----- -0.454 ----- ----- ----- -0.340 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 23 Average Difference: 0.066 +/- 0.417 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: 0.437 ppm Count: 20 Average Difference: 0.148 +/- 0.422 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.027 0.316 RESID 2 (L): H 8.093 8.093 8.880 -0.787 RESID 3 (S): HA 4.275 4.275 4.269 0.006 RESID 3 (S): H 7.783 7.783 8.923 -1.140 RESID 4 (Q): HA 4.260 4.260 4.461 -0.201 RESID 4 (Q): H 7.962 7.962 9.315 -1.353 RESID 5 (G): H 8.187 8.187 7.982 0.205 RESID 6 (V): HA 4.134 4.134 3.574 0.560 RESID 6 (V): H 7.789 7.789 8.349 -0.560 RESID 7 (E): HA 4.560 4.560 4.578 -0.018 RESID 7 (E): H 7.693 7.693 7.987 -0.294 RESID 8 (P): HA 4.334 4.334 4.429 -0.095 RESID 9 (D): HA 4.575 4.575 4.633 -0.058 RESID 9 (D): H 8.195 8.195 8.017 0.178 RESID 10 (I): HA 4.126 4.126 3.957 0.169 RESID 10 (I): H 7.617 7.617 8.166 -0.549 RESID 11 (G): H 8.307 8.307 8.425 -0.118 RESID 12 (Q): HA 4.307 4.307 4.065 0.242 RESID 12 (Q): H 7.945 7.945 8.468 -0.523 RESID 13 (T): HA 4.169 4.169 4.276 -0.107 RESID 13 (T): H 7.745 7.745 8.412 -0.667 RESID 14 (Y): HA 4.417 4.417 4.654 -0.237 RESID 14 (Y): H 7.739 7.739 8.456 -0.717 RESID 15 (F): HA 4.517 4.517 4.963 -0.446 RESID 15 (F): H 8.178 8.178 7.716 0.462 RESID 16 (E): HA 4.292 4.292 4.871 -0.579 RESID 16 (E): H 8.152 8.152 8.111 0.041 RESID 17 (E): HA 4.318 4.318 4.818 -0.500 RESID 17 (E): H 8.002 8.002 7.564 0.438 RESID 18 (S): HA 4.329 4.329 4.135 0.194 RESID 18 (S): H 8.036 8.036 8.597 -0.561 RESID 19 (R): HA 4.335 4.335 4.580 -0.245 RESID 19 (R): H 8.133 8.133 8.145 -0.012 RESID 20 (I): HA 4.184 4.184 4.509 -0.325 RESID 20 (I): H 7.823 7.823 7.991 -0.168 RESID 21 (N): HA 4.525 4.525 4.386 0.139 RESID 21 (N): H 8.212 8.212 9.244 -1.032 RESID 22 (Q): HA 4.234 4.234 4.368 -0.134 RESID 22 (Q): H 7.843 7.843 8.379 -0.536 N HA C CA CB H RESID 3 (S): ----- 0.006 ----- ----- ----- -1.140 RESID 4 (Q): ----- -0.201 ----- ----- ----- -1.353 RESID 5 (G): ----- ----- ----- ----- ----- 0.205 RESID 6 (V): ----- 0.560 ----- ----- ----- -0.560 RESID 7 (E): ----- -0.018 ----- ----- ----- -0.294 RESID 8 (P): ----- -0.095 ----- ----- ----- ----- RESID 9 (D): ----- -0.058 ----- ----- ----- 0.178 RESID 10 (I): ----- 0.169 ----- ----- ----- -0.549 RESID 11 (G): ----- ----- ----- ----- ----- -0.118 RESID 12 (Q): ----- 0.242 ----- ----- ----- -0.523 RESID 13 (T): ----- -0.107 ----- ----- ----- -0.667 RESID 14 (Y): ----- -0.237 ----- ----- ----- -0.717 RESID 15 (F): ----- -0.446 ----- ----- ----- 0.462 RESID 16 (E): ----- -0.579 ----- ----- ----- 0.041 RESID 17 (E): ----- -0.500 ----- ----- ----- 0.438 RESID 18 (S): ----- 0.194 ----- ----- ----- -0.561 RESID 19 (R): ----- -0.245 ----- ----- ----- -0.012 RESID 20 (I): ----- -0.325 ----- ----- ----- -0.168 RESID 21 (N): ----- 0.139 ----- ----- ----- -1.032 RESID 22 (Q): ----- -0.134 ----- ----- ----- -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: 0.276 ppm Count: 23 Average Difference: 0.031 +/- 0.280 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: 0.627 ppm Count: 20 Average Difference: 0.385 +/- 0.509 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.047 0.296 RESID 2 (L): H 8.093 8.093 8.395 -0.302 RESID 3 (S): HA 4.275 4.275 4.089 0.186 RESID 3 (S): H 7.783 7.783 9.098 -1.315 RESID 4 (Q): HA 4.260 4.260 4.024 0.236 RESID 4 (Q): H 7.962 7.962 8.577 -0.615 RESID 5 (G): H 8.187 8.187 8.916 -0.729 RESID 6 (V): HA 4.134 4.134 4.272 -0.138 RESID 6 (V): H 7.789 7.789 8.266 -0.477 RESID 7 (E): HA 4.560 4.560 4.602 -0.042 RESID 7 (E): H 7.693 7.693 7.993 -0.300 RESID 8 (P): HA 4.334 4.334 4.589 -0.255 RESID 9 (D): HA 4.575 4.575 4.801 -0.226 RESID 9 (D): H 8.195 8.195 8.162 0.033 RESID 10 (I): HA 4.126 4.126 4.477 -0.351 RESID 10 (I): H 7.617 7.617 8.378 -0.761 RESID 11 (G): H 8.307 8.307 7.919 0.388 RESID 12 (Q): HA 4.307 4.307 3.976 0.331 RESID 12 (Q): H 7.945 7.945 7.856 0.089 RESID 13 (T): HA 4.169 4.169 4.073 0.096 RESID 13 (T): H 7.745 7.745 7.814 -0.069 RESID 14 (Y): HA 4.417 4.417 4.720 -0.303 RESID 14 (Y): H 7.739 7.739 7.269 0.470 RESID 15 (F): HA 4.517 4.517 4.857 -0.340 RESID 15 (F): H 8.178 8.178 9.067 -0.889 RESID 16 (E): HA 4.292 4.292 4.483 -0.191 RESID 16 (E): H 8.152 8.152 8.303 -0.151 RESID 17 (E): HA 4.318 4.318 3.959 0.359 RESID 17 (E): H 8.002 8.002 8.628 -0.626 RESID 18 (S): HA 4.329 4.329 4.675 -0.346 RESID 18 (S): H 8.036 8.036 8.749 -0.713 RESID 19 (R): HA 4.335 4.335 4.714 -0.379 RESID 19 (R): H 8.133 8.133 8.097 0.036 RESID 20 (I): HA 4.184 4.184 4.025 0.159 RESID 20 (I): H 7.823 7.823 8.746 -0.923 RESID 21 (N): HA 4.525 4.525 5.062 -0.537 RESID 21 (N): H 8.212 8.212 7.373 0.839 RESID 22 (Q): HA 4.234 4.234 3.875 0.359 RESID 22 (Q): H 7.843 7.843 8.624 -0.781 N HA C CA CB H RESID 3 (S): ----- 0.186 ----- ----- ----- -1.315 RESID 4 (Q): ----- 0.236 ----- ----- ----- -0.615 RESID 5 (G): ----- ----- ----- ----- ----- -0.729 RESID 6 (V): ----- -0.138 ----- ----- ----- -0.477 RESID 7 (E): ----- -0.042 ----- ----- ----- -0.300 RESID 8 (P): ----- -0.255 ----- ----- ----- ----- RESID 9 (D): ----- -0.226 ----- ----- ----- 0.033 RESID 10 (I): ----- -0.351 ----- ----- ----- -0.761 RESID 11 (G): ----- ----- ----- ----- ----- 0.388 RESID 12 (Q): ----- 0.331 ----- ----- ----- 0.089 RESID 13 (T): ----- 0.096 ----- ----- ----- -0.069 RESID 14 (Y): ----- -0.303 ----- ----- ----- 0.470 RESID 15 (F): ----- -0.340 ----- ----- ----- -0.889 RESID 16 (E): ----- -0.191 ----- ----- ----- -0.151 RESID 17 (E): ----- 0.359 ----- ----- ----- -0.626 RESID 18 (S): ----- -0.346 ----- ----- ----- -0.713 RESID 19 (R): ----- -0.379 ----- ----- ----- 0.036 RESID 20 (I): ----- 0.159 ----- ----- ----- -0.923 RESID 21 (N): ----- -0.537 ----- ----- ----- 0.839 RESID 22 (Q): ----- 0.359 ----- ----- ----- -0.781 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 23 Average Difference: -0.009 +/- 0.564 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: 0.628 ppm Count: 20 Average Difference: 0.340 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 3.277 1.066 RESID 2 (L): H 8.093 8.093 6.803 1.290 RESID 3 (S): HA 4.275 4.275 4.821 -0.546 RESID 3 (S): H 7.783 7.783 7.724 0.059 RESID 4 (Q): HA 4.260 4.260 4.707 -0.447 RESID 4 (Q): H 7.962 7.962 8.259 -0.297 RESID 5 (G): H 8.187 8.187 9.574 -1.387 RESID 6 (V): HA 4.134 4.134 3.751 0.384 RESID 6 (V): H 7.789 7.789 9.096 -1.307 RESID 7 (E): HA 4.560 4.560 4.534 0.026 RESID 7 (E): H 7.693 7.693 7.926 -0.233 RESID 8 (P): HA 4.334 4.334 4.441 -0.107 RESID 9 (D): HA 4.575 4.575 4.746 -0.171 RESID 9 (D): H 8.195 8.195 8.407 -0.212 RESID 10 (I): HA 4.126 4.126 4.041 0.085 RESID 10 (I): H 7.617 7.617 8.996 -1.379 RESID 11 (G): H 8.307 8.307 7.958 0.349 RESID 12 (Q): HA 4.307 4.307 4.035 0.272 RESID 12 (Q): H 7.945 7.945 8.123 -0.178 RESID 13 (T): HA 4.169 4.169 4.210 -0.041 RESID 13 (T): H 7.745 7.745 7.354 0.391 RESID 14 (Y): HA 4.417 4.417 4.674 -0.257 RESID 14 (Y): H 7.739 7.739 7.450 0.289 RESID 15 (F): HA 4.517 4.517 5.120 -0.603 RESID 15 (F): H 8.178 8.178 8.809 -0.631 RESID 16 (E): HA 4.292 4.292 4.363 -0.071 RESID 16 (E): H 8.152 8.152 8.728 -0.576 RESID 17 (E): HA 4.318 4.318 3.973 0.345 RESID 17 (E): H 8.002 8.002 8.628 -0.626 RESID 18 (S): HA 4.329 4.329 4.506 -0.177 RESID 18 (S): H 8.036 8.036 9.249 -1.213 RESID 19 (R): HA 4.335 4.335 4.359 -0.024 RESID 19 (R): H 8.133 8.133 7.684 0.449 RESID 20 (I): HA 4.184 4.184 4.177 0.007 RESID 20 (I): H 7.823 7.823 8.388 -0.565 RESID 21 (N): HA 4.525 4.525 4.341 0.184 RESID 21 (N): H 8.212 8.212 8.227 -0.015 RESID 22 (Q): HA 4.234 4.234 4.265 -0.031 RESID 22 (Q): H 7.843 7.843 8.536 -0.693 N HA C CA CB H RESID 3 (S): ----- -0.546 ----- ----- ----- 0.059 RESID 4 (Q): ----- -0.447 ----- ----- ----- -0.297 RESID 5 (G): ----- ----- ----- ----- ----- -1.387 RESID 6 (V): ----- 0.384 ----- ----- ----- -1.307 RESID 7 (E): ----- 0.026 ----- ----- ----- -0.233 RESID 8 (P): ----- -0.107 ----- ----- ----- ----- RESID 9 (D): ----- -0.171 ----- ----- ----- -0.212 RESID 10 (I): ----- 0.085 ----- ----- ----- -1.379 RESID 11 (G): ----- ----- ----- ----- ----- 0.349 RESID 12 (Q): ----- 0.272 ----- ----- ----- -0.178 RESID 13 (T): ----- -0.041 ----- ----- ----- 0.391 RESID 14 (Y): ----- -0.257 ----- ----- ----- 0.289 RESID 15 (F): ----- -0.603 ----- ----- ----- -0.631 RESID 16 (E): ----- -0.071 ----- ----- ----- -0.576 RESID 17 (E): ----- 0.345 ----- ----- ----- -0.626 RESID 18 (S): ----- -0.177 ----- ----- ----- -1.213 RESID 19 (R): ----- -0.024 ----- ----- ----- 0.449 RESID 20 (I): ----- 0.007 ----- ----- ----- -0.565 RESID 21 (N): ----- 0.184 ----- ----- ----- -0.015 RESID 22 (Q): ----- -0.031 ----- ----- ----- -0.693 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 23 Average Difference: -0.063 +/- 0.449 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: 0.754 ppm Count: 20 Average Difference: 0.324 +/- 0.699 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 2.995 1.348 RESID 2 (L): H 8.093 8.093 7.885 0.208 RESID 3 (S): HA 4.275 4.275 4.898 -0.623 RESID 3 (S): H 7.783 7.783 7.756 0.027 RESID 4 (Q): HA 4.260 4.260 4.553 -0.293 RESID 4 (Q): H 7.962 7.962 9.679 -1.717 RESID 5 (G): H 8.187 8.187 8.809 -0.622 RESID 6 (V): HA 4.134 4.134 3.722 0.412 RESID 6 (V): H 7.789 7.789 9.061 -1.272 RESID 7 (E): HA 4.560 4.560 4.645 -0.085 RESID 7 (E): H 7.693 7.693 8.527 -0.834 RESID 8 (P): HA 4.334 4.334 4.725 -0.391 RESID 9 (D): HA 4.575 4.575 4.693 -0.118 RESID 9 (D): H 8.195 8.195 8.132 0.063 RESID 10 (I): HA 4.126 4.126 3.942 0.184 RESID 10 (I): H 7.617 7.617 8.544 -0.927 RESID 11 (G): H 8.307 8.307 7.630 0.677 RESID 12 (Q): HA 4.307 4.307 3.794 0.513 RESID 12 (Q): H 7.945 7.945 9.109 -1.164 RESID 13 (T): HA 4.169 4.169 4.257 -0.088 RESID 13 (T): H 7.745 7.745 7.883 -0.138 RESID 14 (Y): HA 4.417 4.417 4.164 0.253 RESID 14 (Y): H 7.739 7.739 7.074 0.665 RESID 15 (F): HA 4.517 4.517 4.610 -0.093 RESID 15 (F): H 8.178 8.178 8.618 -0.440 RESID 16 (E): HA 4.292 4.292 4.257 0.035 RESID 16 (E): H 8.152 8.152 9.092 -0.940 RESID 17 (E): HA 4.318 4.318 4.725 -0.407 RESID 17 (E): H 8.002 8.002 8.212 -0.210 RESID 18 (S): HA 4.329 4.329 4.181 0.148 RESID 18 (S): H 8.036 8.036 8.940 -0.904 RESID 19 (R): HA 4.335 4.335 4.132 0.203 RESID 19 (R): H 8.133 8.133 8.502 -0.369 RESID 20 (I): HA 4.184 4.184 3.918 0.266 RESID 20 (I): H 7.823 7.823 7.494 0.329 RESID 21 (N): HA 4.525 4.525 4.437 0.088 RESID 21 (N): H 8.212 8.212 8.027 0.185 RESID 22 (Q): HA 4.234 4.234 4.667 -0.433 RESID 22 (Q): H 7.843 7.843 9.163 -1.320 N HA C CA CB H RESID 3 (S): ----- -0.623 ----- ----- ----- 0.027 RESID 4 (Q): ----- -0.293 ----- ----- ----- -1.717 RESID 5 (G): ----- ----- ----- ----- ----- -0.622 RESID 6 (V): ----- 0.412 ----- ----- ----- -1.272 RESID 7 (E): ----- -0.085 ----- ----- ----- -0.834 RESID 8 (P): ----- -0.391 ----- ----- ----- ----- RESID 9 (D): ----- -0.118 ----- ----- ----- 0.063 RESID 10 (I): ----- 0.184 ----- ----- ----- -0.927 RESID 11 (G): ----- ----- ----- ----- ----- 0.677 RESID 12 (Q): ----- 0.513 ----- ----- ----- -1.164 RESID 13 (T): ----- -0.088 ----- ----- ----- -0.138 RESID 14 (Y): ----- 0.253 ----- ----- ----- 0.665 RESID 15 (F): ----- -0.093 ----- ----- ----- -0.440 RESID 16 (E): ----- 0.035 ----- ----- ----- -0.940 RESID 17 (E): ----- -0.407 ----- ----- ----- -0.210 RESID 18 (S): ----- 0.148 ----- ----- ----- -0.904 RESID 19 (R): ----- 0.203 ----- ----- ----- -0.369 RESID 20 (I): ----- 0.266 ----- ----- ----- 0.329 RESID 21 (N): ----- 0.088 ----- ----- ----- 0.185 RESID 22 (Q): ----- -0.433 ----- ----- ----- -1.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 23 Average Difference: -0.012 +/- 0.413 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: 0.800 ppm Count: 20 Average Difference: 0.435 +/- 0.688 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.076 0.267 RESID 2 (L): H 8.093 8.093 8.123 -0.030 RESID 3 (S): HA 4.275 4.275 4.800 -0.525 RESID 3 (S): H 7.783 7.783 7.824 -0.041 RESID 4 (Q): HA 4.260 4.260 4.457 -0.197 RESID 4 (Q): H 7.962 7.962 9.566 -1.604 RESID 5 (G): H 8.187 8.187 8.237 -0.050 RESID 6 (V): HA 4.134 4.134 3.782 0.352 RESID 6 (V): H 7.789 7.789 8.014 -0.225 RESID 7 (E): HA 4.560 4.560 4.469 0.091 RESID 7 (E): H 7.693 7.693 8.103 -0.410 RESID 8 (P): HA 4.334 4.334 4.667 -0.333 RESID 9 (D): HA 4.575 4.575 4.518 0.057 RESID 9 (D): H 8.195 8.195 8.103 0.092 RESID 10 (I): HA 4.126 4.126 4.479 -0.353 RESID 10 (I): H 7.617 7.617 8.212 -0.595 RESID 11 (G): H 8.307 8.307 8.485 -0.178 RESID 12 (Q): HA 4.307 4.307 4.385 -0.078 RESID 12 (Q): H 7.945 7.945 8.044 -0.099 RESID 13 (T): HA 4.169 4.169 3.664 0.505 RESID 13 (T): H 7.745 7.745 7.505 0.240 RESID 14 (Y): HA 4.417 4.417 4.449 -0.032 RESID 14 (Y): H 7.739 7.739 7.349 0.390 RESID 15 (F): HA 4.517 4.517 4.908 -0.391 RESID 15 (F): H 8.178 8.178 8.673 -0.495 RESID 16 (E): HA 4.292 4.292 4.522 -0.230 RESID 16 (E): H 8.152 8.152 8.421 -0.269 RESID 17 (E): HA 4.318 4.318 4.420 -0.102 RESID 17 (E): H 8.002 8.002 8.159 -0.157 RESID 18 (S): HA 4.329 4.329 4.280 0.049 RESID 18 (S): H 8.036 8.036 8.676 -0.640 RESID 19 (R): HA 4.335 4.335 4.749 -0.414 RESID 19 (R): H 8.133 8.133 8.502 -0.369 RESID 20 (I): HA 4.184 4.184 3.664 0.520 RESID 20 (I): H 7.823 7.823 9.038 -1.215 RESID 21 (N): HA 4.525 4.525 4.957 -0.432 RESID 21 (N): H 8.212 8.212 7.938 0.274 RESID 22 (Q): HA 4.234 4.234 4.500 -0.266 RESID 22 (Q): H 7.843 7.843 8.475 -0.632 N HA C CA CB H RESID 3 (S): ----- -0.525 ----- ----- ----- -0.041 RESID 4 (Q): ----- -0.197 ----- ----- ----- -1.604 RESID 5 (G): ----- ----- ----- ----- ----- -0.050 RESID 6 (V): ----- 0.352 ----- ----- ----- -0.225 RESID 7 (E): ----- 0.091 ----- ----- ----- -0.410 RESID 8 (P): ----- -0.333 ----- ----- ----- ----- RESID 9 (D): ----- 0.057 ----- ----- ----- 0.092 RESID 10 (I): ----- -0.353 ----- ----- ----- -0.595 RESID 11 (G): ----- ----- ----- ----- ----- -0.178 RESID 12 (Q): ----- -0.078 ----- ----- ----- -0.099 RESID 13 (T): ----- 0.505 ----- ----- ----- 0.240 RESID 14 (Y): ----- -0.032 ----- ----- ----- 0.390 RESID 15 (F): ----- -0.391 ----- ----- ----- -0.495 RESID 16 (E): ----- -0.230 ----- ----- ----- -0.269 RESID 17 (E): ----- -0.102 ----- ----- ----- -0.157 RESID 18 (S): ----- 0.049 ----- ----- ----- -0.640 RESID 19 (R): ----- -0.414 ----- ----- ----- -0.369 RESID 20 (I): ----- 0.520 ----- ----- ----- -1.215 RESID 21 (N): ----- -0.432 ----- ----- ----- 0.274 RESID 22 (Q): ----- -0.266 ----- ----- ----- -0.632 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 23 Average Difference: 0.093 +/- 0.290 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: 0.559 ppm Count: 20 Average Difference: 0.301 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 3.639 0.704 RESID 2 (L): H 8.093 8.093 7.632 0.461 RESID 3 (S): HA 4.275 4.275 4.825 -0.550 RESID 3 (S): H 7.783 7.783 7.817 -0.034 RESID 4 (Q): HA 4.260 4.260 4.127 0.133 RESID 4 (Q): H 7.962 7.962 9.677 -1.714 RESID 5 (G): H 8.187 8.187 8.968 -0.781 RESID 6 (V): HA 4.134 4.134 4.848 -0.714 RESID 6 (V): H 7.789 7.789 8.059 -0.270 RESID 7 (E): HA 4.560 4.560 4.632 -0.072 RESID 7 (E): H 7.693 7.693 7.637 0.056 RESID 8 (P): HA 4.334 4.334 4.616 -0.282 RESID 9 (D): HA 4.575 4.575 4.656 -0.081 RESID 9 (D): H 8.195 8.195 7.672 0.523 RESID 10 (I): HA 4.126 4.126 3.916 0.210 RESID 10 (I): H 7.617 7.617 8.207 -0.590 RESID 11 (G): H 8.307 8.307 7.909 0.398 RESID 12 (Q): HA 4.307 4.307 3.978 0.329 RESID 12 (Q): H 7.945 7.945 8.589 -0.644 RESID 13 (T): HA 4.169 4.169 4.242 -0.073 RESID 13 (T): H 7.745 7.745 7.567 0.178 RESID 14 (Y): HA 4.417 4.417 3.952 0.465 RESID 14 (Y): H 7.739 7.739 7.087 0.652 RESID 15 (F): HA 4.517 4.517 5.201 -0.684 RESID 15 (F): H 8.178 8.178 8.363 -0.185 RESID 16 (E): HA 4.292 4.292 4.356 -0.064 RESID 16 (E): H 8.152 8.152 9.247 -1.095 RESID 17 (E): HA 4.318 4.318 4.507 -0.189 RESID 17 (E): H 8.002 8.002 8.308 -0.306 RESID 18 (S): HA 4.329 4.329 4.482 -0.153 RESID 18 (S): H 8.036 8.036 8.312 -0.276 RESID 19 (R): HA 4.335 4.335 4.073 0.262 RESID 19 (R): H 8.133 8.133 8.906 -0.773 RESID 20 (I): HA 4.184 4.184 4.029 0.155 RESID 20 (I): H 7.823 7.823 8.263 -0.440 RESID 21 (N): HA 4.525 4.525 4.407 0.118 RESID 21 (N): H 8.212 8.212 8.266 -0.054 RESID 22 (Q): HA 4.234 4.234 4.513 -0.279 RESID 22 (Q): H 7.843 7.843 8.748 -0.905 N HA C CA CB H RESID 3 (S): ----- -0.550 ----- ----- ----- -0.034 RESID 4 (Q): ----- 0.133 ----- ----- ----- -1.714 RESID 5 (G): ----- ----- ----- ----- ----- -0.781 RESID 6 (V): ----- -0.714 ----- ----- ----- -0.270 RESID 7 (E): ----- -0.072 ----- ----- ----- 0.056 RESID 8 (P): ----- -0.282 ----- ----- ----- ----- RESID 9 (D): ----- -0.081 ----- ----- ----- 0.523 RESID 10 (I): ----- 0.210 ----- ----- ----- -0.590 RESID 11 (G): ----- ----- ----- ----- ----- 0.398 RESID 12 (Q): ----- 0.329 ----- ----- ----- -0.644 RESID 13 (T): ----- -0.073 ----- ----- ----- 0.178 RESID 14 (Y): ----- 0.465 ----- ----- ----- 0.652 RESID 15 (F): ----- -0.684 ----- ----- ----- -0.185 RESID 16 (E): ----- -0.064 ----- ----- ----- -1.095 RESID 17 (E): ----- -0.189 ----- ----- ----- -0.306 RESID 18 (S): ----- -0.153 ----- ----- ----- -0.276 RESID 19 (R): ----- 0.262 ----- ----- ----- -0.773 RESID 20 (I): ----- 0.155 ----- ----- ----- -0.440 RESID 21 (N): ----- 0.118 ----- ----- ----- -0.054 RESID 22 (Q): ----- -0.279 ----- ----- ----- -0.905 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 23 Average Difference: 0.083 +/- 0.358 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: 0.652 ppm Count: 20 Average Difference: 0.290 +/- 0.599 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 5.071 -0.728 RESID 2 (L): H 8.093 8.093 8.985 -0.892 RESID 3 (S): HA 4.275 4.275 4.569 -0.294 RESID 3 (S): H 7.783 7.783 8.436 -0.653 RESID 4 (Q): HA 4.260 4.260 4.687 -0.427 RESID 4 (Q): H 7.962 7.962 7.827 0.135 RESID 5 (G): H 8.187 8.187 9.076 -0.889 RESID 6 (V): HA 4.134 4.134 4.154 -0.020 RESID 6 (V): H 7.789 7.789 7.581 0.208 RESID 7 (E): HA 4.560 4.560 4.674 -0.114 RESID 7 (E): H 7.693 7.693 8.097 -0.404 RESID 8 (P): HA 4.334 4.334 4.686 -0.352 RESID 9 (D): HA 4.575 4.575 4.550 0.025 RESID 9 (D): H 8.195 8.195 8.301 -0.106 RESID 10 (I): HA 4.126 4.126 3.997 0.129 RESID 10 (I): H 7.617 7.617 8.168 -0.551 RESID 11 (G): H 8.307 8.307 8.301 0.006 RESID 12 (Q): HA 4.307 4.307 3.956 0.351 RESID 12 (Q): H 7.945 7.945 8.029 -0.084 RESID 13 (T): HA 4.169 4.169 3.857 0.312 RESID 13 (T): H 7.745 7.745 7.837 -0.092 RESID 14 (Y): HA 4.417 4.417 3.922 0.495 RESID 14 (Y): H 7.739 7.739 7.189 0.550 RESID 15 (F): HA 4.517 4.517 4.732 -0.215 RESID 15 (F): H 8.178 8.178 8.361 -0.183 RESID 16 (E): HA 4.292 4.292 5.094 -0.802 RESID 16 (E): H 8.152 8.152 8.195 -0.043 RESID 17 (E): HA 4.318 4.318 4.479 -0.161 RESID 17 (E): H 8.002 8.002 8.689 -0.687 RESID 18 (S): HA 4.329 4.329 4.672 -0.343 RESID 18 (S): H 8.036 8.036 8.678 -0.642 RESID 19 (R): HA 4.335 4.335 4.741 -0.406 RESID 19 (R): H 8.133 8.133 9.144 -1.011 RESID 20 (I): HA 4.184 4.184 4.412 -0.228 RESID 20 (I): H 7.823 7.823 8.815 -0.992 RESID 21 (N): HA 4.525 4.525 4.790 -0.265 RESID 21 (N): H 8.212 8.212 7.789 0.423 RESID 22 (Q): HA 4.234 4.234 4.047 0.187 RESID 22 (Q): H 7.843 7.843 8.491 -0.648 N HA C CA CB H RESID 3 (S): ----- -0.294 ----- ----- ----- -0.653 RESID 4 (Q): ----- -0.427 ----- ----- ----- 0.135 RESID 5 (G): ----- ----- ----- ----- ----- -0.889 RESID 6 (V): ----- -0.020 ----- ----- ----- 0.208 RESID 7 (E): ----- -0.114 ----- ----- ----- -0.404 RESID 8 (P): ----- -0.352 ----- ----- ----- ----- RESID 9 (D): ----- 0.025 ----- ----- ----- -0.106 RESID 10 (I): ----- 0.129 ----- ----- ----- -0.551 RESID 11 (G): ----- ----- ----- ----- ----- 0.006 RESID 12 (Q): ----- 0.351 ----- ----- ----- -0.084 RESID 13 (T): ----- 0.312 ----- ----- ----- -0.092 RESID 14 (Y): ----- 0.495 ----- ----- ----- 0.550 RESID 15 (F): ----- -0.215 ----- ----- ----- -0.183 RESID 16 (E): ----- -0.802 ----- ----- ----- -0.043 RESID 17 (E): ----- -0.161 ----- ----- ----- -0.687 RESID 18 (S): ----- -0.343 ----- ----- ----- -0.642 RESID 19 (R): ----- -0.406 ----- ----- ----- -1.011 RESID 20 (I): ----- -0.228 ----- ----- ----- -0.992 RESID 21 (N): ----- -0.265 ----- ----- ----- 0.423 RESID 22 (Q): ----- 0.187 ----- ----- ----- -0.648 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 23 Average Difference: 0.176 +/- 0.320 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: 0.565 ppm Count: 20 Average Difference: 0.328 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.056 0.287 RESID 2 (L): H 8.093 8.093 8.375 -0.282 RESID 3 (S): HA 4.275 4.275 3.990 0.285 RESID 3 (S): H 7.783 7.783 7.402 0.381 RESID 4 (Q): HA 4.260 4.260 4.145 0.115 RESID 4 (Q): H 7.962 7.962 8.206 -0.244 RESID 5 (G): H 8.187 8.187 8.781 -0.594 RESID 6 (V): HA 4.134 4.134 4.407 -0.273 RESID 6 (V): H 7.789 7.789 8.539 -0.750 RESID 7 (E): HA 4.560 4.560 4.548 0.012 RESID 7 (E): H 7.693 7.693 8.192 -0.499 RESID 8 (P): HA 4.334 4.334 4.710 -0.376 RESID 9 (D): HA 4.575 4.575 4.801 -0.226 RESID 9 (D): H 8.195 8.195 8.211 -0.016 RESID 10 (I): HA 4.126 4.126 4.262 -0.136 RESID 10 (I): H 7.617 7.617 9.122 -1.505 RESID 11 (G): H 8.307 8.307 8.795 -0.488 RESID 12 (Q): HA 4.307 4.307 4.427 -0.120 RESID 12 (Q): H 7.945 7.945 8.255 -0.310 RESID 13 (T): HA 4.169 4.169 4.083 0.086 RESID 13 (T): H 7.745 7.745 8.397 -0.652 RESID 14 (Y): HA 4.417 4.417 4.280 0.137 RESID 14 (Y): H 7.739 7.739 6.997 0.742 RESID 15 (F): HA 4.517 4.517 4.809 -0.292 RESID 15 (F): H 8.178 8.178 8.758 -0.580 RESID 16 (E): HA 4.292 4.292 4.500 -0.208 RESID 16 (E): H 8.152 8.152 8.077 0.075 RESID 17 (E): HA 4.318 4.318 3.964 0.354 RESID 17 (E): H 8.002 8.002 8.677 -0.675 RESID 18 (S): HA 4.329 4.329 4.123 0.206 RESID 18 (S): H 8.036 8.036 8.527 -0.490 RESID 19 (R): HA 4.335 4.335 4.335 -0.000 RESID 19 (R): H 8.133 8.133 7.671 0.462 RESID 20 (I): HA 4.184 4.184 4.221 -0.037 RESID 20 (I): H 7.823 7.823 8.015 -0.192 RESID 21 (N): HA 4.525 4.525 4.424 0.101 RESID 21 (N): H 8.212 8.212 8.359 -0.147 RESID 22 (Q): HA 4.234 4.234 4.578 -0.344 RESID 22 (Q): H 7.843 7.843 8.196 -0.353 N HA C CA CB H RESID 3 (S): ----- 0.285 ----- ----- ----- 0.381 RESID 4 (Q): ----- 0.115 ----- ----- ----- -0.244 RESID 5 (G): ----- ----- ----- ----- ----- -0.594 RESID 6 (V): ----- -0.273 ----- ----- ----- -0.750 RESID 7 (E): ----- 0.012 ----- ----- ----- -0.499 RESID 8 (P): ----- -0.376 ----- ----- ----- ----- RESID 9 (D): ----- -0.226 ----- ----- ----- -0.016 RESID 10 (I): ----- -0.136 ----- ----- ----- -1.505 RESID 11 (G): ----- ----- ----- ----- ----- -0.488 RESID 12 (Q): ----- -0.120 ----- ----- ----- -0.310 RESID 13 (T): ----- 0.086 ----- ----- ----- -0.652 RESID 14 (Y): ----- 0.137 ----- ----- ----- 0.742 RESID 15 (F): ----- -0.292 ----- ----- ----- -0.580 RESID 16 (E): ----- -0.208 ----- ----- ----- 0.075 RESID 17 (E): ----- 0.354 ----- ----- ----- -0.675 RESID 18 (S): ----- 0.206 ----- ----- ----- -0.490 RESID 19 (R): ----- -0.000 ----- ----- ----- 0.462 RESID 20 (I): ----- -0.037 ----- ----- ----- -0.192 RESID 21 (N): ----- 0.101 ----- ----- ----- -0.147 RESID 22 (Q): ----- -0.344 ----- ----- ----- -0.353 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 23 Average Difference: 0.067 +/- 0.266 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: 0.568 ppm Count: 20 Average Difference: 0.306 +/- 0.491 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.019 0.324 RESID 2 (L): H 8.093 8.093 9.689 -1.596 RESID 3 (S): HA 4.275 4.275 4.198 0.077 RESID 3 (S): H 7.783 7.783 8.682 -0.899 RESID 4 (Q): HA 4.260 4.260 4.457 -0.197 RESID 4 (Q): H 7.962 7.962 8.795 -0.833 RESID 5 (G): H 8.187 8.187 8.092 0.095 RESID 6 (V): HA 4.134 4.134 4.598 -0.464 RESID 6 (V): H 7.789 7.789 8.852 -1.063 RESID 7 (E): HA 4.560 4.560 4.751 -0.191 RESID 7 (E): H 7.693 7.693 9.010 -1.317 RESID 8 (P): HA 4.334 4.334 4.426 -0.092 RESID 9 (D): HA 4.575 4.575 4.891 -0.316 RESID 9 (D): H 8.195 8.195 8.502 -0.307 RESID 10 (I): HA 4.126 4.126 4.068 0.058 RESID 10 (I): H 7.617 7.617 8.036 -0.419 RESID 11 (G): H 8.307 8.307 7.686 0.621 RESID 12 (Q): HA 4.307 4.307 4.070 0.237 RESID 12 (Q): H 7.945 7.945 8.331 -0.386 RESID 13 (T): HA 4.169 4.169 4.111 0.058 RESID 13 (T): H 7.745 7.745 8.069 -0.324 RESID 14 (Y): HA 4.417 4.417 3.546 0.871 RESID 14 (Y): H 7.739 7.739 8.019 -0.280 RESID 15 (F): HA 4.517 4.517 4.959 -0.442 RESID 15 (F): H 8.178 8.178 8.281 -0.103 RESID 16 (E): HA 4.292 4.292 4.506 -0.214 RESID 16 (E): H 8.152 8.152 8.072 0.080 RESID 17 (E): HA 4.318 4.318 3.938 0.380 RESID 17 (E): H 8.002 8.002 9.053 -1.051 RESID 18 (S): HA 4.329 4.329 4.646 -0.317 RESID 18 (S): H 8.036 8.036 9.254 -1.218 RESID 19 (R): HA 4.335 4.335 4.348 -0.013 RESID 19 (R): H 8.133 8.133 8.280 -0.147 RESID 20 (I): HA 4.184 4.184 4.257 -0.073 RESID 20 (I): H 7.823 7.823 8.351 -0.528 RESID 21 (N): HA 4.525 4.525 4.395 0.130 RESID 21 (N): H 8.212 8.212 8.253 -0.041 RESID 22 (Q): HA 4.234 4.234 4.367 -0.133 RESID 22 (Q): H 7.843 7.843 8.245 -0.402 N HA C CA CB H RESID 3 (S): ----- 0.077 ----- ----- ----- -0.899 RESID 4 (Q): ----- -0.197 ----- ----- ----- -0.833 RESID 5 (G): ----- ----- ----- ----- ----- 0.095 RESID 6 (V): ----- -0.464 ----- ----- ----- -1.063 RESID 7 (E): ----- -0.191 ----- ----- ----- -1.317 RESID 8 (P): ----- -0.092 ----- ----- ----- ----- RESID 9 (D): ----- -0.316 ----- ----- ----- -0.307 RESID 10 (I): ----- 0.058 ----- ----- ----- -0.419 RESID 11 (G): ----- ----- ----- ----- ----- 0.621 RESID 12 (Q): ----- 0.237 ----- ----- ----- -0.386 RESID 13 (T): ----- 0.058 ----- ----- ----- -0.324 RESID 14 (Y): ----- 0.871 ----- ----- ----- -0.280 RESID 15 (F): ----- -0.442 ----- ----- ----- -0.103 RESID 16 (E): ----- -0.214 ----- ----- ----- 0.080 RESID 17 (E): ----- 0.380 ----- ----- ----- -1.051 RESID 18 (S): ----- -0.317 ----- ----- ----- -1.218 RESID 19 (R): ----- -0.013 ----- ----- ----- -0.147 RESID 20 (I): ----- -0.073 ----- ----- ----- -0.528 RESID 21 (N): ----- 0.130 ----- ----- ----- -0.041 RESID 22 (Q): ----- -0.133 ----- ----- ----- -0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 23 Average Difference: 0.082 +/- 0.328 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: 0.741 ppm Count: 20 Average Difference: 0.506 +/- 0.555 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.125 0.218 RESID 2 (L): H 8.093 8.093 8.692 -0.599 RESID 3 (S): HA 4.275 4.275 4.294 -0.019 RESID 3 (S): H 7.783 7.783 7.815 -0.032 RESID 4 (Q): HA 4.260 4.260 4.664 -0.404 RESID 4 (Q): H 7.962 7.962 8.097 -0.135 RESID 5 (G): H 8.187 8.187 8.438 -0.251 RESID 6 (V): HA 4.134 4.134 4.277 -0.143 RESID 6 (V): H 7.789 7.789 8.332 -0.543 RESID 7 (E): HA 4.560 4.560 4.601 -0.041 RESID 7 (E): H 7.693 7.693 8.740 -1.047 RESID 8 (P): HA 4.334 4.334 4.797 -0.463 RESID 9 (D): HA 4.575 4.575 4.850 -0.275 RESID 9 (D): H 8.195 8.195 8.528 -0.333 RESID 10 (I): HA 4.126 4.126 3.835 0.291 RESID 10 (I): H 7.617 7.617 8.502 -0.885 RESID 11 (G): H 8.307 8.307 7.646 0.661 RESID 12 (Q): HA 4.307 4.307 4.511 -0.204 RESID 12 (Q): H 7.945 7.945 6.651 1.294 RESID 13 (T): HA 4.169 4.169 4.009 0.160 RESID 13 (T): H 7.745 7.745 8.155 -0.410 RESID 14 (Y): HA 4.417 4.417 4.724 -0.307 RESID 14 (Y): H 7.739 7.739 7.451 0.288 RESID 15 (F): HA 4.517 4.517 4.724 -0.207 RESID 15 (F): H 8.178 8.178 9.057 -0.879 RESID 16 (E): HA 4.292 4.292 4.738 -0.446 RESID 16 (E): H 8.152 8.152 8.459 -0.307 RESID 17 (E): HA 4.318 4.318 4.439 -0.121 RESID 17 (E): H 8.002 8.002 8.409 -0.407 RESID 18 (S): HA 4.329 4.329 4.319 0.010 RESID 18 (S): H 8.036 8.036 7.979 0.057 RESID 19 (R): HA 4.335 4.335 4.615 -0.280 RESID 19 (R): H 8.133 8.133 8.931 -0.798 RESID 20 (I): HA 4.184 4.184 3.855 0.329 RESID 20 (I): H 7.823 7.823 8.587 -0.764 RESID 21 (N): HA 4.525 4.525 4.836 -0.311 RESID 21 (N): H 8.212 8.212 8.204 0.008 RESID 22 (Q): HA 4.234 4.234 4.624 -0.390 RESID 22 (Q): H 7.843 7.843 8.562 -0.719 N HA C CA CB H RESID 3 (S): ----- -0.019 ----- ----- ----- -0.032 RESID 4 (Q): ----- -0.404 ----- ----- ----- -0.135 RESID 5 (G): ----- ----- ----- ----- ----- -0.251 RESID 6 (V): ----- -0.143 ----- ----- ----- -0.543 RESID 7 (E): ----- -0.041 ----- ----- ----- -1.047 RESID 8 (P): ----- -0.463 ----- ----- ----- ----- RESID 9 (D): ----- -0.275 ----- ----- ----- -0.333 RESID 10 (I): ----- 0.291 ----- ----- ----- -0.885 RESID 11 (G): ----- ----- ----- ----- ----- 0.661 RESID 12 (Q): ----- -0.204 ----- ----- ----- 1.294 RESID 13 (T): ----- 0.160 ----- ----- ----- -0.410 RESID 14 (Y): ----- -0.307 ----- ----- ----- 0.288 RESID 15 (F): ----- -0.207 ----- ----- ----- -0.879 RESID 16 (E): ----- -0.446 ----- ----- ----- -0.307 RESID 17 (E): ----- -0.121 ----- ----- ----- -0.407 RESID 18 (S): ----- 0.010 ----- ----- ----- 0.057 RESID 19 (R): ----- -0.280 ----- ----- ----- -0.798 RESID 20 (I): ----- 0.329 ----- ----- ----- -0.764 RESID 21 (N): ----- -0.311 ----- ----- ----- 0.008 RESID 22 (Q): ----- -0.390 ----- ----- ----- -0.719 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 23 Average Difference: 0.114 +/- 0.234 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: 0.627 ppm Count: 20 Average Difference: 0.290 +/- 0.570 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.031 0.312 RESID 2 (L): H 8.093 8.093 8.211 -0.118 RESID 3 (S): HA 4.275 4.275 4.927 -0.652 RESID 3 (S): H 7.783 7.783 7.725 0.058 RESID 4 (Q): HA 4.260 4.260 4.743 -0.483 RESID 4 (Q): H 7.962 7.962 9.375 -1.413 RESID 5 (G): H 8.187 8.187 8.463 -0.276 RESID 6 (V): HA 4.134 4.134 4.527 -0.393 RESID 6 (V): H 7.789 7.789 8.090 -0.301 RESID 7 (E): HA 4.560 4.560 4.555 0.005 RESID 7 (E): H 7.693 7.693 7.662 0.031 RESID 8 (P): HA 4.334 4.334 4.427 -0.093 RESID 9 (D): HA 4.575 4.575 4.555 0.020 RESID 9 (D): H 8.195 8.195 8.398 -0.203 RESID 10 (I): HA 4.126 4.126 4.042 0.084 RESID 10 (I): H 7.617 7.617 8.579 -0.963 RESID 11 (G): H 8.307 8.307 7.949 0.358 RESID 12 (Q): HA 4.307 4.307 4.094 0.213 RESID 12 (Q): H 7.945 7.945 8.980 -1.035 RESID 13 (T): HA 4.169 4.169 4.147 0.022 RESID 13 (T): H 7.745 7.745 7.452 0.293 RESID 14 (Y): HA 4.417 4.417 4.422 -0.005 RESID 14 (Y): H 7.739 7.739 7.619 0.120 RESID 15 (F): HA 4.517 4.517 5.203 -0.686 RESID 15 (F): H 8.178 8.178 8.747 -0.569 RESID 16 (E): HA 4.292 4.292 4.450 -0.158 RESID 16 (E): H 8.152 8.152 8.269 -0.117 RESID 17 (E): HA 4.318 4.318 4.589 -0.271 RESID 17 (E): H 8.002 8.002 8.114 -0.112 RESID 18 (S): HA 4.329 4.329 5.078 -0.749 RESID 18 (S): H 8.036 8.036 8.708 -0.672 RESID 19 (R): HA 4.335 4.335 4.119 0.216 RESID 19 (R): H 8.133 8.133 9.487 -1.354 RESID 20 (I): HA 4.184 4.184 4.293 -0.109 RESID 20 (I): H 7.823 7.823 7.802 0.021 RESID 21 (N): HA 4.525 4.525 4.766 -0.241 RESID 21 (N): H 8.212 8.212 7.414 0.798 RESID 22 (Q): HA 4.234 4.234 4.020 0.214 RESID 22 (Q): H 7.843 7.843 8.578 -0.735 N HA C CA CB H RESID 3 (S): ----- -0.652 ----- ----- ----- 0.058 RESID 4 (Q): ----- -0.483 ----- ----- ----- -1.413 RESID 5 (G): ----- ----- ----- ----- ----- -0.276 RESID 6 (V): ----- -0.393 ----- ----- ----- -0.301 RESID 7 (E): ----- 0.005 ----- ----- ----- 0.031 RESID 8 (P): ----- -0.093 ----- ----- ----- ----- RESID 9 (D): ----- 0.020 ----- ----- ----- -0.203 RESID 10 (I): ----- 0.084 ----- ----- ----- -0.963 RESID 11 (G): ----- ----- ----- ----- ----- 0.358 RESID 12 (Q): ----- 0.213 ----- ----- ----- -1.035 RESID 13 (T): ----- 0.022 ----- ----- ----- 0.293 RESID 14 (Y): ----- -0.005 ----- ----- ----- 0.120 RESID 15 (F): ----- -0.686 ----- ----- ----- -0.569 RESID 16 (E): ----- -0.158 ----- ----- ----- -0.117 RESID 17 (E): ----- -0.271 ----- ----- ----- -0.112 RESID 18 (S): ----- -0.749 ----- ----- ----- -0.672 RESID 19 (R): ----- 0.216 ----- ----- ----- -1.354 RESID 20 (I): ----- -0.109 ----- ----- ----- 0.021 RESID 21 (N): ----- -0.241 ----- ----- ----- 0.798 RESID 22 (Q): ----- 0.214 ----- ----- ----- -0.735 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 23 Average Difference: 0.140 +/- 0.312 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: 0.643 ppm Count: 20 Average Difference: 0.309 +/- 0.578 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 3.510 0.833 RESID 2 (L): H 8.093 8.093 7.541 0.552 RESID 3 (S): HA 4.275 4.275 4.782 -0.507 RESID 3 (S): H 7.783 7.783 8.429 -0.646 RESID 4 (Q): HA 4.260 4.260 4.637 -0.377 RESID 4 (Q): H 7.962 7.962 7.707 0.255 RESID 5 (G): H 8.187 8.187 9.240 -1.053 RESID 6 (V): HA 4.134 4.134 3.662 0.472 RESID 6 (V): H 7.789 7.789 8.677 -0.888 RESID 7 (E): HA 4.560 4.560 4.845 -0.285 RESID 7 (E): H 7.693 7.693 8.616 -0.923 RESID 8 (P): HA 4.334 4.334 4.537 -0.203 RESID 9 (D): HA 4.575 4.575 4.655 -0.080 RESID 9 (D): H 8.195 8.195 8.238 -0.043 RESID 10 (I): HA 4.126 4.126 4.424 -0.298 RESID 10 (I): H 7.617 7.617 8.382 -0.765 RESID 11 (G): H 8.307 8.307 8.377 -0.070 RESID 12 (Q): HA 4.307 4.307 3.997 0.310 RESID 12 (Q): H 7.945 7.945 8.828 -0.883 RESID 13 (T): HA 4.169 4.169 4.096 0.073 RESID 13 (T): H 7.745 7.745 7.423 0.322 RESID 14 (Y): HA 4.417 4.417 4.554 -0.137 RESID 14 (Y): H 7.739 7.739 7.007 0.732 RESID 15 (F): HA 4.517 4.517 4.691 -0.174 RESID 15 (F): H 8.178 8.178 8.509 -0.331 RESID 16 (E): HA 4.292 4.292 4.472 -0.180 RESID 16 (E): H 8.152 8.152 8.241 -0.089 RESID 17 (E): HA 4.318 4.318 4.863 -0.545 RESID 17 (E): H 8.002 8.002 7.931 0.071 RESID 18 (S): HA 4.329 4.329 4.207 0.122 RESID 18 (S): H 8.036 8.036 8.373 -0.337 RESID 19 (R): HA 4.335 4.335 4.218 0.117 RESID 19 (R): H 8.133 8.133 8.533 -0.400 RESID 20 (I): HA 4.184 4.184 4.063 0.121 RESID 20 (I): H 7.823 7.823 8.073 -0.250 RESID 21 (N): HA 4.525 4.525 4.473 0.052 RESID 21 (N): H 8.212 8.212 7.923 0.289 RESID 22 (Q): HA 4.234 4.234 3.876 0.358 RESID 22 (Q): H 7.843 7.843 8.818 -0.975 N HA C CA CB H RESID 3 (S): ----- -0.507 ----- ----- ----- -0.646 RESID 4 (Q): ----- -0.377 ----- ----- ----- 0.255 RESID 5 (G): ----- ----- ----- ----- ----- -1.053 RESID 6 (V): ----- 0.472 ----- ----- ----- -0.888 RESID 7 (E): ----- -0.285 ----- ----- ----- -0.923 RESID 8 (P): ----- -0.203 ----- ----- ----- ----- RESID 9 (D): ----- -0.080 ----- ----- ----- -0.043 RESID 10 (I): ----- -0.298 ----- ----- ----- -0.765 RESID 11 (G): ----- ----- ----- ----- ----- -0.070 RESID 12 (Q): ----- 0.310 ----- ----- ----- -0.883 RESID 13 (T): ----- 0.073 ----- ----- ----- 0.322 RESID 14 (Y): ----- -0.137 ----- ----- ----- 0.732 RESID 15 (F): ----- -0.174 ----- ----- ----- -0.331 RESID 16 (E): ----- -0.180 ----- ----- ----- -0.089 RESID 17 (E): ----- -0.545 ----- ----- ----- 0.071 RESID 18 (S): ----- 0.122 ----- ----- ----- -0.337 RESID 19 (R): ----- 0.117 ----- ----- ----- -0.400 RESID 20 (I): ----- 0.121 ----- ----- ----- -0.250 RESID 21 (N): ----- 0.052 ----- ----- ----- 0.289 RESID 22 (Q): ----- 0.358 ----- ----- ----- -0.975 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 23 Average Difference: 0.034 +/- 0.320 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: 0.593 ppm Count: 20 Average Difference: 0.272 +/- 0.541 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.825 -0.482 RESID 2 (L): H 8.093 8.093 9.336 -1.243 RESID 3 (S): HA 4.275 4.275 4.431 -0.156 RESID 3 (S): H 7.783 7.783 8.993 -1.210 RESID 4 (Q): HA 4.260 4.260 4.354 -0.094 RESID 4 (Q): H 7.962 7.962 9.071 -1.109 RESID 5 (G): H 8.187 8.187 7.686 0.501 RESID 6 (V): HA 4.134 4.134 4.803 -0.669 RESID 6 (V): H 7.789 7.789 8.357 -0.568 RESID 7 (E): HA 4.560 4.560 4.725 -0.165 RESID 7 (E): H 7.693 7.693 8.379 -0.686 RESID 8 (P): HA 4.334 4.334 4.898 -0.564 RESID 9 (D): HA 4.575 4.575 4.557 0.018 RESID 9 (D): H 8.195 8.195 8.352 -0.157 RESID 10 (I): HA 4.126 4.126 4.491 -0.365 RESID 10 (I): H 7.617 7.617 7.590 0.027 RESID 11 (G): H 8.307 8.307 8.926 -0.619 RESID 12 (Q): HA 4.307 4.307 4.592 -0.285 RESID 12 (Q): H 7.945 7.945 8.419 -0.474 RESID 13 (T): HA 4.169 4.169 4.015 0.154 RESID 13 (T): H 7.745 7.745 7.846 -0.101 RESID 14 (Y): HA 4.417 4.417 4.098 0.319 RESID 14 (Y): H 7.739 7.739 6.763 0.976 RESID 15 (F): HA 4.517 4.517 4.717 -0.200 RESID 15 (F): H 8.178 8.178 8.493 -0.315 RESID 16 (E): HA 4.292 4.292 4.424 -0.132 RESID 16 (E): H 8.152 8.152 8.705 -0.553 RESID 17 (E): HA 4.318 4.318 4.693 -0.375 RESID 17 (E): H 8.002 8.002 7.684 0.318 RESID 18 (S): HA 4.329 4.329 4.123 0.206 RESID 18 (S): H 8.036 8.036 8.521 -0.485 RESID 19 (R): HA 4.335 4.335 4.682 -0.347 RESID 19 (R): H 8.133 8.133 8.821 -0.688 RESID 20 (I): HA 4.184 4.184 4.336 -0.152 RESID 20 (I): H 7.823 7.823 8.269 -0.446 RESID 21 (N): HA 4.525 4.525 5.242 -0.717 RESID 21 (N): H 8.212 8.212 7.373 0.839 RESID 22 (Q): HA 4.234 4.234 3.962 0.272 RESID 22 (Q): H 7.843 7.843 8.660 -0.817 N HA C CA CB H RESID 3 (S): ----- -0.156 ----- ----- ----- -1.210 RESID 4 (Q): ----- -0.094 ----- ----- ----- -1.109 RESID 5 (G): ----- ----- ----- ----- ----- 0.501 RESID 6 (V): ----- -0.669 ----- ----- ----- -0.568 RESID 7 (E): ----- -0.165 ----- ----- ----- -0.686 RESID 8 (P): ----- -0.564 ----- ----- ----- ----- RESID 9 (D): ----- 0.018 ----- ----- ----- -0.157 RESID 10 (I): ----- -0.365 ----- ----- ----- 0.027 RESID 11 (G): ----- ----- ----- ----- ----- -0.619 RESID 12 (Q): ----- -0.285 ----- ----- ----- -0.474 RESID 13 (T): ----- 0.154 ----- ----- ----- -0.101 RESID 14 (Y): ----- 0.319 ----- ----- ----- 0.976 RESID 15 (F): ----- -0.200 ----- ----- ----- -0.315 RESID 16 (E): ----- -0.132 ----- ----- ----- -0.553 RESID 17 (E): ----- -0.375 ----- ----- ----- 0.318 RESID 18 (S): ----- 0.206 ----- ----- ----- -0.485 RESID 19 (R): ----- -0.347 ----- ----- ----- -0.688 RESID 20 (I): ----- -0.152 ----- ----- ----- -0.446 RESID 21 (N): ----- -0.717 ----- ----- ----- 0.839 RESID 22 (Q): ----- 0.272 ----- ----- ----- -0.817 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 23 Average Difference: 0.223 +/- 0.300 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: 0.695 ppm Count: 20 Average Difference: 0.341 +/- 0.622 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.578 -0.235 RESID 2 (L): H 8.093 8.093 9.593 -1.500 RESID 3 (S): HA 4.275 4.275 4.548 -0.273 RESID 3 (S): H 7.783 7.783 7.720 0.063 RESID 4 (Q): HA 4.260 4.260 4.067 0.193 RESID 4 (Q): H 7.962 7.962 8.394 -0.432 RESID 5 (G): H 8.187 8.187 8.119 0.068 RESID 6 (V): HA 4.134 4.134 4.510 -0.376 RESID 6 (V): H 7.789 7.789 7.963 -0.174 RESID 7 (E): HA 4.560 4.560 4.790 -0.230 RESID 7 (E): H 7.693 7.693 8.107 -0.413 RESID 8 (P): HA 4.334 4.334 4.456 -0.122 RESID 9 (D): HA 4.575 4.575 4.880 -0.305 RESID 9 (D): H 8.195 8.195 8.014 0.181 RESID 10 (I): HA 4.126 4.126 4.519 -0.393 RESID 10 (I): H 7.617 7.617 8.892 -1.275 RESID 11 (G): H 8.307 8.307 8.471 -0.164 RESID 12 (Q): HA 4.307 4.307 4.142 0.165 RESID 12 (Q): H 7.945 7.945 8.870 -0.925 RESID 13 (T): HA 4.169 4.169 4.149 0.020 RESID 13 (T): H 7.745 7.745 7.687 0.058 RESID 14 (Y): HA 4.417 4.417 3.768 0.649 RESID 14 (Y): H 7.739 7.739 7.684 0.055 RESID 15 (F): HA 4.517 4.517 5.181 -0.664 RESID 15 (F): H 8.178 8.178 8.241 -0.063 RESID 16 (E): HA 4.292 4.292 4.649 -0.357 RESID 16 (E): H 8.152 8.152 8.392 -0.240 RESID 17 (E): HA 4.318 4.318 4.415 -0.097 RESID 17 (E): H 8.002 8.002 8.344 -0.342 RESID 18 (S): HA 4.329 4.329 4.424 -0.095 RESID 18 (S): H 8.036 8.036 8.555 -0.519 RESID 19 (R): HA 4.335 4.335 4.334 0.001 RESID 19 (R): H 8.133 8.133 8.478 -0.345 RESID 20 (I): HA 4.184 4.184 4.216 -0.032 RESID 20 (I): H 7.823 7.823 8.387 -0.564 RESID 21 (N): HA 4.525 4.525 4.504 0.021 RESID 21 (N): H 8.212 8.212 8.732 -0.520 RESID 22 (Q): HA 4.234 4.234 4.238 -0.004 RESID 22 (Q): H 7.843 7.843 7.650 0.193 N HA C CA CB H RESID 3 (S): ----- -0.273 ----- ----- ----- 0.063 RESID 4 (Q): ----- 0.193 ----- ----- ----- -0.432 RESID 5 (G): ----- ----- ----- ----- ----- 0.068 RESID 6 (V): ----- -0.376 ----- ----- ----- -0.174 RESID 7 (E): ----- -0.230 ----- ----- ----- -0.413 RESID 8 (P): ----- -0.122 ----- ----- ----- ----- RESID 9 (D): ----- -0.305 ----- ----- ----- 0.181 RESID 10 (I): ----- -0.393 ----- ----- ----- -1.275 RESID 11 (G): ----- ----- ----- ----- ----- -0.164 RESID 12 (Q): ----- 0.165 ----- ----- ----- -0.925 RESID 13 (T): ----- 0.020 ----- ----- ----- 0.058 RESID 14 (Y): ----- 0.649 ----- ----- ----- 0.055 RESID 15 (F): ----- -0.664 ----- ----- ----- -0.063 RESID 16 (E): ----- -0.357 ----- ----- ----- -0.240 RESID 17 (E): ----- -0.097 ----- ----- ----- -0.342 RESID 18 (S): ----- -0.095 ----- ----- ----- -0.519 RESID 19 (R): ----- 0.001 ----- ----- ----- -0.345 RESID 20 (I): ----- -0.032 ----- ----- ----- -0.564 RESID 21 (N): ----- 0.021 ----- ----- ----- -0.520 RESID 22 (Q): ----- -0.004 ----- ----- ----- 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: 0.283 ppm Count: 23 Average Difference: 0.110 +/- 0.267 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: 0.565 ppm Count: 20 Average Difference: 0.343 +/- 0.461 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 3.419 0.924 RESID 2 (L): H 8.093 8.093 7.351 0.742 RESID 3 (S): HA 4.275 4.275 4.983 -0.708 RESID 3 (S): H 7.783 7.783 7.911 -0.128 RESID 4 (Q): HA 4.260 4.260 4.311 -0.051 RESID 4 (Q): H 7.962 7.962 9.651 -1.689 RESID 5 (G): H 8.187 8.187 8.661 -0.474 RESID 6 (V): HA 4.134 4.134 4.383 -0.249 RESID 6 (V): H 7.789 7.789 8.197 -0.408 RESID 7 (E): HA 4.560 4.560 4.671 -0.111 RESID 7 (E): H 7.693 7.693 8.821 -1.128 RESID 8 (P): HA 4.334 4.334 4.909 -0.575 RESID 9 (D): HA 4.575 4.575 4.681 -0.106 RESID 9 (D): H 8.195 8.195 8.644 -0.449 RESID 10 (I): HA 4.126 4.126 3.766 0.360 RESID 10 (I): H 7.617 7.617 8.025 -0.408 RESID 11 (G): H 8.307 8.307 8.486 -0.179 RESID 12 (Q): HA 4.307 4.307 4.034 0.273 RESID 12 (Q): H 7.945 7.945 8.330 -0.385 RESID 13 (T): HA 4.169 4.169 4.214 -0.045 RESID 13 (T): H 7.745 7.745 7.931 -0.186 RESID 14 (Y): HA 4.417 4.417 4.405 0.012 RESID 14 (Y): H 7.739 7.739 7.555 0.184 RESID 15 (F): HA 4.517 4.517 4.817 -0.300 RESID 15 (F): H 8.178 8.178 8.703 -0.525 RESID 16 (E): HA 4.292 4.292 4.782 -0.490 RESID 16 (E): H 8.152 8.152 8.436 -0.284 RESID 17 (E): HA 4.318 4.318 4.534 -0.216 RESID 17 (E): H 8.002 8.002 9.098 -1.096 RESID 18 (S): HA 4.329 4.329 4.378 -0.049 RESID 18 (S): H 8.036 8.036 7.917 0.119 RESID 19 (R): HA 4.335 4.335 4.123 0.212 RESID 19 (R): H 8.133 8.133 8.720 -0.587 RESID 20 (I): HA 4.184 4.184 4.360 -0.176 RESID 20 (I): H 7.823 7.823 7.950 -0.127 RESID 21 (N): HA 4.525 4.525 4.152 0.373 RESID 21 (N): H 8.212 8.212 8.481 -0.269 RESID 22 (Q): HA 4.234 4.234 4.477 -0.243 RESID 22 (Q): H 7.843 7.843 7.819 0.024 N HA C CA CB H RESID 3 (S): ----- -0.708 ----- ----- ----- -0.128 RESID 4 (Q): ----- -0.051 ----- ----- ----- -1.689 RESID 5 (G): ----- ----- ----- ----- ----- -0.474 RESID 6 (V): ----- -0.249 ----- ----- ----- -0.408 RESID 7 (E): ----- -0.111 ----- ----- ----- -1.128 RESID 8 (P): ----- -0.575 ----- ----- ----- ----- RESID 9 (D): ----- -0.106 ----- ----- ----- -0.449 RESID 10 (I): ----- 0.360 ----- ----- ----- -0.408 RESID 11 (G): ----- ----- ----- ----- ----- -0.179 RESID 12 (Q): ----- 0.273 ----- ----- ----- -0.385 RESID 13 (T): ----- -0.045 ----- ----- ----- -0.186 RESID 14 (Y): ----- 0.012 ----- ----- ----- 0.184 RESID 15 (F): ----- -0.300 ----- ----- ----- -0.525 RESID 16 (E): ----- -0.490 ----- ----- ----- -0.284 RESID 17 (E): ----- -0.216 ----- ----- ----- -1.096 RESID 18 (S): ----- -0.049 ----- ----- ----- 0.119 RESID 19 (R): ----- 0.212 ----- ----- ----- -0.587 RESID 20 (I): ----- -0.176 ----- ----- ----- -0.127 RESID 21 (N): ----- 0.373 ----- ----- ----- -0.269 RESID 22 (Q): ----- -0.243 ----- ----- ----- 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: 0.373 ppm Count: 23 Average Difference: 0.075 +/- 0.373 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: 0.621 ppm Count: 20 Average Difference: 0.363 +/- 0.517 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.343 4.343 4.585 -0.242 RESID 2 (L): H 8.093 8.093 9.241 -1.148 RESID 3 (S): HA 4.275 4.275 4.360 -0.085 RESID 3 (S): H 7.783 7.783 9.598 -1.815 RESID 4 (Q): HA 4.260 4.260 4.652 -0.392 RESID 4 (Q): H 7.962 7.962 8.866 -0.904 RESID 5 (G): H 8.187 8.187 7.853 0.334 RESID 6 (V): HA 4.134 4.134 4.574 -0.440 RESID 6 (V): H 7.789 7.789 8.137 -0.348 RESID 7 (E): HA 4.560 4.560 4.156 0.404 RESID 7 (E): H 7.693 7.693 9.394 -1.701 RESID 8 (P): HA 4.334 4.334 4.593 -0.259 RESID 9 (D): HA 4.575 4.575 5.055 -0.480 RESID 9 (D): H 8.195 8.195 8.003 0.192 RESID 10 (I): HA 4.126 4.126 4.493 -0.367 RESID 10 (I): H 7.617 7.617 9.069 -1.452 RESID 11 (G): H 8.307 8.307 9.037 -0.730 RESID 12 (Q): HA 4.307 4.307 4.078 0.229 RESID 12 (Q): H 7.945 7.945 8.328 -0.383 RESID 13 (T): HA 4.169 4.169 4.205 -0.036 RESID 13 (T): H 7.745 7.745 7.621 0.124 RESID 14 (Y): HA 4.417 4.417 4.218 0.199 RESID 14 (Y): H 7.739 7.739 7.399 0.340 RESID 15 (F): HA 4.517 4.517 4.615 -0.098 RESID 15 (F): H 8.178 8.178 8.160 0.018 RESID 16 (E): HA 4.292 4.292 4.256 0.036 RESID 16 (E): H 8.152 8.152 8.285 -0.133 RESID 17 (E): HA 4.318 4.318 4.257 0.061 RESID 17 (E): H 8.002 8.002 8.793 -0.791 RESID 18 (S): HA 4.329 4.329 4.913 -0.584 RESID 18 (S): H 8.036 8.036 9.061 -1.025 RESID 19 (R): HA 4.335 4.335 4.363 -0.028 RESID 19 (R): H 8.133 8.133 8.210 -0.077 RESID 20 (I): HA 4.184 4.184 3.990 0.194 RESID 20 (I): H 7.823 7.823 8.266 -0.443 RESID 21 (N): HA 4.525 4.525 4.734 -0.209 RESID 21 (N): H 8.212 8.212 7.533 0.679 RESID 22 (Q): HA 4.234 4.234 3.927 0.307 RESID 22 (Q): H 7.843 7.843 8.477 -0.634 N HA C CA CB H RESID 3 (S): ----- -0.085 ----- ----- ----- -1.815 RESID 4 (Q): ----- -0.392 ----- ----- ----- -0.904 RESID 5 (G): ----- ----- ----- ----- ----- 0.334 RESID 6 (V): ----- -0.440 ----- ----- ----- -0.348 RESID 7 (E): ----- 0.404 ----- ----- ----- -1.701 RESID 8 (P): ----- -0.259 ----- ----- ----- ----- RESID 9 (D): ----- -0.480 ----- ----- ----- 0.192 RESID 10 (I): ----- -0.367 ----- ----- ----- -1.452 RESID 11 (G): ----- ----- ----- ----- ----- -0.730 RESID 12 (Q): ----- 0.229 ----- ----- ----- -0.383 RESID 13 (T): ----- -0.036 ----- ----- ----- 0.124 RESID 14 (Y): ----- 0.199 ----- ----- ----- 0.340 RESID 15 (F): ----- -0.098 ----- ----- ----- 0.018 RESID 16 (E): ----- 0.036 ----- ----- ----- -0.133 RESID 17 (E): ----- 0.061 ----- ----- ----- -0.791 RESID 18 (S): ----- -0.584 ----- ----- ----- -1.025 RESID 19 (R): ----- -0.028 ----- ----- ----- -0.077 RESID 20 (I): ----- 0.194 ----- ----- ----- -0.443 RESID 21 (N): ----- -0.209 ----- ----- ----- 0.679 RESID 22 (Q): ----- 0.307 ----- ----- ----- -0.634 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 23 Average Difference: 0.106 +/- 0.281 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: 0.845 ppm Count: 20 Average Difference: 0.495 +/- 0.702 ppm