For BMRB entry 19296: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.435 0.182 RESID 3 (P): HA 4.851 4.851 4.669 0.182 RESID 4 (P): HA 4.349 4.349 4.139 0.210 RESID 5 (G): H 8.816 8.816 8.323 0.493 RESID 6 (W): HA 5.209 5.209 4.676 0.533 RESID 6 (W): H 7.378 7.378 7.902 -0.524 RESID 7 (E): HA 4.804 4.804 4.729 0.075 RESID 7 (E): H 9.787 9.787 9.189 0.598 RESID 8 (K): HA 4.299 4.299 3.173 1.126 RESID 8 (K): H 8.985 8.985 8.263 0.722 RESID 9 (R): HA 4.395 4.395 4.311 0.084 RESID 9 (R): H 8.843 8.843 8.637 0.206 RESID 10 (M): HA 5.117 5.117 5.076 0.041 RESID 10 (M): H 7.979 7.979 8.310 -0.331 RESID 11 (F): HA 4.751 4.751 4.708 0.043 RESID 11 (F): H 9.175 9.175 9.409 -0.234 RESID 12 (R): HA 4.035 4.035 4.231 -0.196 RESID 12 (R): H 9.179 9.179 8.311 0.868 RESID 13 (S): HA 4.932 4.932 4.196 0.736 RESID 13 (S): H 8.657 8.657 8.568 0.089 RESID 14 (N): HA 4.933 4.933 4.869 0.064 RESID 14 (N): H 9.182 9.182 7.993 1.189 RESID 15 (G): H 8.416 8.416 8.705 -0.289 RESID 16 (T): HA 4.387 4.387 4.358 0.029 RESID 16 (T): H 8.126 8.126 8.563 -0.437 RESID 17 (V): HA 4.635 4.635 5.030 -0.395 RESID 17 (V): H 8.697 8.697 8.472 0.225 RESID 18 (Y): HA 4.791 4.791 4.999 -0.208 RESID 18 (Y): H 8.572 8.572 9.033 -0.461 RESID 19 (Y): HA 5.244 5.244 5.334 -0.090 RESID 19 (Y): H 9.109 9.109 9.292 -0.183 RESID 20 (F): HA 5.592 5.592 5.483 0.109 RESID 20 (F): H 9.340 9.340 9.552 -0.212 RESID 21 (N): HA 4.412 4.412 4.642 -0.230 RESID 21 (N): H 8.152 8.152 8.293 -0.141 RESID 22 (H): HA 4.126 4.126 4.839 -0.713 RESID 22 (H): H 8.181 8.181 8.607 -0.426 RESID 23 (I): HA 3.834 3.834 4.106 -0.272 RESID 23 (I): H 8.321 8.321 8.215 0.106 RESID 24 (T): HA 4.093 4.093 4.275 -0.182 RESID 24 (T): H 7.386 7.386 8.265 -0.879 RESID 25 (N): HA 4.107 4.107 4.063 0.044 RESID 25 (N): H 8.077 8.077 8.418 -0.341 RESID 26 (A): HA 4.433 4.433 4.232 0.201 RESID 26 (A): H 7.130 7.130 7.172 -0.042 RESID 27 (S): HA 6.045 6.045 5.927 0.118 RESID 27 (S): H 8.392 8.392 8.383 0.009 RESID 28 (Q): HA 4.952 4.952 4.889 0.063 RESID 28 (Q): H 9.455 9.455 9.341 0.114 RESID 29 (F): HA 4.850 4.850 4.781 0.069 RESID 29 (F): H 8.988 8.988 8.880 0.108 RESID 30 (E): HA 4.338 4.338 4.237 0.101 RESID 30 (E): H 8.156 8.156 7.979 0.177 RESID 31 (R): HA 2.663 2.663 3.733 -1.070 RESID 31 (R): H 8.605 8.605 8.458 0.147 RESID 32 (P): HA 3.879 3.879 4.016 -0.137 RESID 33 (S): HA 4.289 4.289 4.533 -0.244 RESID 33 (S): H 8.237 8.237 7.591 0.646 N HA C CA CB H RESID 3 (P): ----- 0.182 ----- ----- ----- ----- RESID 4 (P): ----- 0.210 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.493 RESID 6 (W): ----- 0.533 ----- ----- ----- -0.524 RESID 7 (E): ----- 0.075 ----- ----- ----- 0.598 RESID 8 (K): ----- 1.126 ----- ----- ----- 0.722 RESID 9 (R): ----- 0.084 ----- ----- ----- 0.206 RESID 10 (M): ----- 0.041 ----- ----- ----- -0.331 RESID 11 (F): ----- 0.043 ----- ----- ----- -0.234 RESID 12 (R): ----- -0.196 ----- ----- ----- 0.868 RESID 13 (S): ----- 0.736 ----- ----- ----- 0.089 RESID 14 (N): ----- 0.064 ----- ----- ----- 1.189 RESID 15 (G): ----- ----- ----- ----- ----- -0.289 RESID 16 (T): ----- 0.029 ----- ----- ----- -0.437 RESID 17 (V): ----- -0.395 ----- ----- ----- 0.225 RESID 18 (Y): ----- -0.208 ----- ----- ----- -0.461 RESID 19 (Y): ----- -0.090 ----- ----- ----- -0.183 RESID 20 (F): ----- 0.109 ----- ----- ----- -0.212 RESID 21 (N): ----- -0.230 ----- ----- ----- -0.141 RESID 22 (H): ----- -0.713 ----- ----- ----- -0.426 RESID 23 (I): ----- -0.272 ----- ----- ----- 0.106 RESID 24 (T): ----- -0.182 ----- ----- ----- -0.879 RESID 25 (N): ----- 0.044 ----- ----- ----- -0.341 RESID 26 (A): ----- 0.201 ----- ----- ----- -0.042 RESID 27 (S): ----- 0.118 ----- ----- ----- 0.009 RESID 28 (Q): ----- 0.063 ----- ----- ----- 0.114 RESID 29 (F): ----- 0.069 ----- ----- ----- 0.108 RESID 30 (E): ----- 0.101 ----- ----- ----- 0.177 RESID 31 (R): ----- -1.070 ----- ----- ----- 0.147 RESID 32 (P): ----- -0.137 ----- ----- ----- ----- RESID 33 (S): ----- -0.244 ----- ----- ----- 0.646 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 34 Average Difference: -0.045 +/- 0.388 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: 0.463 ppm Count: 28 Average Difference: -0.043 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.825 -0.208 RESID 3 (P): HA 4.851 4.851 4.638 0.213 RESID 4 (P): HA 4.349 4.349 4.055 0.294 RESID 5 (G): H 8.816 8.816 8.479 0.337 RESID 6 (W): HA 5.209 5.209 4.860 0.349 RESID 6 (W): H 7.378 7.378 8.385 -1.007 RESID 7 (E): HA 4.804 4.804 4.915 -0.111 RESID 7 (E): H 9.787 9.787 9.400 0.387 RESID 8 (K): HA 4.299 4.299 2.935 1.364 RESID 8 (K): H 8.985 8.985 8.196 0.789 RESID 9 (R): HA 4.395 4.395 4.273 0.122 RESID 9 (R): H 8.843 8.843 8.437 0.406 RESID 10 (M): HA 5.117 5.117 5.065 0.052 RESID 10 (M): H 7.979 7.979 8.186 -0.207 RESID 11 (F): HA 4.751 4.751 4.805 -0.054 RESID 11 (F): H 9.175 9.175 9.373 -0.198 RESID 12 (R): HA 4.035 4.035 4.273 -0.238 RESID 12 (R): H 9.179 9.179 7.992 1.187 RESID 13 (S): HA 4.932 4.932 4.285 0.647 RESID 13 (S): H 8.657 8.657 8.863 -0.206 RESID 14 (N): HA 4.933 4.933 4.873 0.060 RESID 14 (N): H 9.182 9.182 7.930 1.252 RESID 15 (G): H 8.416 8.416 8.675 -0.259 RESID 16 (T): HA 4.387 4.387 4.243 0.144 RESID 16 (T): H 8.126 8.126 8.575 -0.449 RESID 17 (V): HA 4.635 4.635 5.005 -0.370 RESID 17 (V): H 8.697 8.697 8.399 0.298 RESID 18 (Y): HA 4.791 4.791 5.042 -0.251 RESID 18 (Y): H 8.572 8.572 8.944 -0.372 RESID 19 (Y): HA 5.244 5.244 5.034 0.210 RESID 19 (Y): H 9.109 9.109 9.225 -0.116 RESID 20 (F): HA 5.592 5.592 5.467 0.125 RESID 20 (F): H 9.340 9.340 9.518 -0.178 RESID 21 (N): HA 4.412 4.412 4.614 -0.202 RESID 21 (N): H 8.152 8.152 8.520 -0.368 RESID 22 (H): HA 4.126 4.126 4.838 -0.712 RESID 22 (H): H 8.181 8.181 8.944 -0.763 RESID 23 (I): HA 3.834 3.834 4.156 -0.322 RESID 23 (I): H 8.321 8.321 7.737 0.584 RESID 24 (T): HA 4.093 4.093 4.288 -0.195 RESID 24 (T): H 7.386 7.386 8.293 -0.907 RESID 25 (N): HA 4.107 4.107 3.997 0.110 RESID 25 (N): H 8.077 8.077 8.660 -0.583 RESID 26 (A): HA 4.433 4.433 4.235 0.198 RESID 26 (A): H 7.130 7.130 7.277 -0.147 RESID 27 (S): HA 6.045 6.045 5.769 0.276 RESID 27 (S): H 8.392 8.392 8.282 0.110 RESID 28 (Q): HA 4.952 4.952 4.904 0.048 RESID 28 (Q): H 9.455 9.455 9.291 0.164 RESID 29 (F): HA 4.850 4.850 4.805 0.045 RESID 29 (F): H 8.988 8.988 9.042 -0.054 RESID 30 (E): HA 4.338 4.338 4.349 -0.011 RESID 30 (E): H 8.156 8.156 8.350 -0.194 RESID 31 (R): HA 2.663 2.663 4.176 -1.513 RESID 31 (R): H 8.605 8.605 8.095 0.510 RESID 32 (P): HA 3.879 3.879 4.139 -0.260 RESID 33 (S): HA 4.289 4.289 4.018 0.271 RESID 33 (S): H 8.237 8.237 8.315 -0.078 N HA C CA CB H RESID 3 (P): ----- 0.213 ----- ----- ----- ----- RESID 4 (P): ----- 0.294 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.337 RESID 6 (W): ----- 0.349 ----- ----- ----- -1.007 RESID 7 (E): ----- -0.111 ----- ----- ----- 0.387 RESID 8 (K): ----- 1.364 ----- ----- ----- 0.789 RESID 9 (R): ----- 0.122 ----- ----- ----- 0.406 RESID 10 (M): ----- 0.052 ----- ----- ----- -0.207 RESID 11 (F): ----- -0.054 ----- ----- ----- -0.198 RESID 12 (R): ----- -0.238 ----- ----- ----- 1.187 RESID 13 (S): ----- 0.647 ----- ----- ----- -0.206 RESID 14 (N): ----- 0.060 ----- ----- ----- 1.252 RESID 15 (G): ----- ----- ----- ----- ----- -0.259 RESID 16 (T): ----- 0.144 ----- ----- ----- -0.449 RESID 17 (V): ----- -0.370 ----- ----- ----- 0.298 RESID 18 (Y): ----- -0.251 ----- ----- ----- -0.372 RESID 19 (Y): ----- 0.210 ----- ----- ----- -0.116 RESID 20 (F): ----- 0.125 ----- ----- ----- -0.178 RESID 21 (N): ----- -0.202 ----- ----- ----- -0.368 RESID 22 (H): ----- -0.712 ----- ----- ----- -0.763 RESID 23 (I): ----- -0.322 ----- ----- ----- 0.584 RESID 24 (T): ----- -0.195 ----- ----- ----- -0.907 RESID 25 (N): ----- 0.110 ----- ----- ----- -0.583 RESID 26 (A): ----- 0.198 ----- ----- ----- -0.147 RESID 27 (S): ----- 0.276 ----- ----- ----- 0.110 RESID 28 (Q): ----- 0.048 ----- ----- ----- 0.164 RESID 29 (F): ----- 0.045 ----- ----- ----- -0.054 RESID 30 (E): ----- -0.011 ----- ----- ----- -0.194 RESID 31 (R): ----- -1.513 ----- ----- ----- 0.510 RESID 32 (P): ----- -0.260 ----- ----- ----- ----- RESID 33 (S): ----- 0.271 ----- ----- ----- -0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 34 Average Difference: -0.051 +/- 0.457 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: 0.544 ppm Count: 28 Average Difference: 0.002 +/- 0.554 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.912 -0.295 RESID 3 (P): HA 4.851 4.851 4.738 0.113 RESID 4 (P): HA 4.349 4.349 4.335 0.014 RESID 5 (G): H 8.816 8.816 8.207 0.609 RESID 6 (W): HA 5.209 5.209 4.688 0.521 RESID 6 (W): H 7.378 7.378 7.942 -0.564 RESID 7 (E): HA 4.804 4.804 4.564 0.240 RESID 7 (E): H 9.787 9.787 9.040 0.747 RESID 8 (K): HA 4.299 4.299 3.200 1.099 RESID 8 (K): H 8.985 8.985 8.146 0.839 RESID 9 (R): HA 4.395 4.395 4.236 0.159 RESID 9 (R): H 8.843 8.843 8.779 0.064 RESID 10 (M): HA 5.117 5.117 5.139 -0.022 RESID 10 (M): H 7.979 7.979 8.254 -0.275 RESID 11 (F): HA 4.751 4.751 4.725 0.026 RESID 11 (F): H 9.175 9.175 9.489 -0.314 RESID 12 (R): HA 4.035 4.035 4.112 -0.077 RESID 12 (R): H 9.179 9.179 8.627 0.552 RESID 13 (S): HA 4.932 4.932 4.248 0.684 RESID 13 (S): H 8.657 8.657 9.000 -0.343 RESID 14 (N): HA 4.933 4.933 4.900 0.033 RESID 14 (N): H 9.182 9.182 7.974 1.208 RESID 15 (G): H 8.416 8.416 8.642 -0.226 RESID 16 (T): HA 4.387 4.387 4.244 0.143 RESID 16 (T): H 8.126 8.126 8.698 -0.572 RESID 17 (V): HA 4.635 4.635 5.135 -0.500 RESID 17 (V): H 8.697 8.697 8.447 0.250 RESID 18 (Y): HA 4.791 4.791 4.981 -0.190 RESID 18 (Y): H 8.572 8.572 9.184 -0.612 RESID 19 (Y): HA 5.244 5.244 5.305 -0.061 RESID 19 (Y): H 9.109 9.109 9.252 -0.143 RESID 20 (F): HA 5.592 5.592 5.478 0.115 RESID 20 (F): H 9.340 9.340 9.498 -0.158 RESID 21 (N): HA 4.412 4.412 4.642 -0.230 RESID 21 (N): H 8.152 8.152 8.348 -0.196 RESID 22 (H): HA 4.126 4.126 4.738 -0.612 RESID 22 (H): H 8.181 8.181 8.451 -0.270 RESID 23 (I): HA 3.834 3.834 4.116 -0.282 RESID 23 (I): H 8.321 8.321 7.709 0.612 RESID 24 (T): HA 4.093 4.093 4.283 -0.190 RESID 24 (T): H 7.386 7.386 8.118 -0.732 RESID 25 (N): HA 4.107 4.107 4.040 0.067 RESID 25 (N): H 8.077 8.077 8.518 -0.441 RESID 26 (A): HA 4.433 4.433 4.240 0.193 RESID 26 (A): H 7.130 7.130 7.097 0.033 RESID 27 (S): HA 6.045 6.045 5.845 0.200 RESID 27 (S): H 8.392 8.392 8.466 -0.074 RESID 28 (Q): HA 4.952 4.952 4.908 0.044 RESID 28 (Q): H 9.455 9.455 9.400 0.055 RESID 29 (F): HA 4.850 4.850 4.732 0.118 RESID 29 (F): H 8.988 8.988 9.039 -0.051 RESID 30 (E): HA 4.338 4.338 4.297 0.041 RESID 30 (E): H 8.156 8.156 8.049 0.107 RESID 31 (R): HA 2.663 2.663 3.997 -1.334 RESID 31 (R): H 8.605 8.605 8.422 0.183 RESID 32 (P): HA 3.879 3.879 4.142 -0.263 RESID 33 (S): HA 4.289 4.289 4.460 -0.171 RESID 33 (S): H 8.237 8.237 8.394 -0.157 N HA C CA CB H RESID 3 (P): ----- 0.113 ----- ----- ----- ----- RESID 4 (P): ----- 0.014 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.609 RESID 6 (W): ----- 0.521 ----- ----- ----- -0.564 RESID 7 (E): ----- 0.240 ----- ----- ----- 0.747 RESID 8 (K): ----- 1.099 ----- ----- ----- 0.839 RESID 9 (R): ----- 0.159 ----- ----- ----- 0.064 RESID 10 (M): ----- -0.022 ----- ----- ----- -0.275 RESID 11 (F): ----- 0.026 ----- ----- ----- -0.314 RESID 12 (R): ----- -0.077 ----- ----- ----- 0.552 RESID 13 (S): ----- 0.684 ----- ----- ----- -0.343 RESID 14 (N): ----- 0.033 ----- ----- ----- 1.208 RESID 15 (G): ----- ----- ----- ----- ----- -0.226 RESID 16 (T): ----- 0.143 ----- ----- ----- -0.572 RESID 17 (V): ----- -0.500 ----- ----- ----- 0.250 RESID 18 (Y): ----- -0.190 ----- ----- ----- -0.612 RESID 19 (Y): ----- -0.061 ----- ----- ----- -0.143 RESID 20 (F): ----- 0.115 ----- ----- ----- -0.158 RESID 21 (N): ----- -0.230 ----- ----- ----- -0.196 RESID 22 (H): ----- -0.612 ----- ----- ----- -0.270 RESID 23 (I): ----- -0.282 ----- ----- ----- 0.612 RESID 24 (T): ----- -0.190 ----- ----- ----- -0.732 RESID 25 (N): ----- 0.067 ----- ----- ----- -0.441 RESID 26 (A): ----- 0.193 ----- ----- ----- 0.033 RESID 27 (S): ----- 0.200 ----- ----- ----- -0.074 RESID 28 (Q): ----- 0.044 ----- ----- ----- 0.055 RESID 29 (F): ----- 0.118 ----- ----- ----- -0.051 RESID 30 (E): ----- 0.041 ----- ----- ----- 0.107 RESID 31 (R): ----- -1.334 ----- ----- ----- 0.183 RESID 32 (P): ----- -0.263 ----- ----- ----- ----- RESID 33 (S): ----- -0.171 ----- ----- ----- -0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 34 Average Difference: -0.032 +/- 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: 0.469 ppm Count: 28 Average Difference: -0.005 +/- 0.478 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.790 -0.173 RESID 3 (P): HA 4.851 4.851 4.651 0.200 RESID 4 (P): HA 4.349 4.349 4.155 0.194 RESID 5 (G): H 8.816 8.816 8.342 0.474 RESID 6 (W): HA 5.209 5.209 4.741 0.468 RESID 6 (W): H 7.378 7.378 7.898 -0.520 RESID 7 (E): HA 4.804 4.804 4.746 0.058 RESID 7 (E): H 9.787 9.787 9.182 0.605 RESID 8 (K): HA 4.299 4.299 3.121 1.178 RESID 8 (K): H 8.985 8.985 8.286 0.699 RESID 9 (R): HA 4.395 4.395 4.238 0.157 RESID 9 (R): H 8.843 8.843 8.630 0.213 RESID 10 (M): HA 5.117 5.117 5.108 0.009 RESID 10 (M): H 7.979 7.979 8.149 -0.170 RESID 11 (F): HA 4.751 4.751 4.764 -0.013 RESID 11 (F): H 9.175 9.175 9.308 -0.133 RESID 12 (R): HA 4.035 4.035 3.988 0.047 RESID 12 (R): H 9.179 9.179 9.041 0.138 RESID 13 (S): HA 4.932 4.932 4.164 0.768 RESID 13 (S): H 8.657 8.657 8.940 -0.283 RESID 14 (N): HA 4.933 4.933 4.893 0.040 RESID 14 (N): H 9.182 9.182 7.831 1.351 RESID 15 (G): H 8.416 8.416 8.740 -0.324 RESID 16 (T): HA 4.387 4.387 4.324 0.063 RESID 16 (T): H 8.126 8.126 8.510 -0.384 RESID 17 (V): HA 4.635 4.635 4.990 -0.355 RESID 17 (V): H 8.697 8.697 8.202 0.495 RESID 18 (Y): HA 4.791 4.791 4.906 -0.115 RESID 18 (Y): H 8.572 8.572 8.995 -0.423 RESID 19 (Y): HA 5.244 5.244 5.309 -0.065 RESID 19 (Y): H 9.109 9.109 9.407 -0.298 RESID 20 (F): HA 5.592 5.592 5.455 0.137 RESID 20 (F): H 9.340 9.340 9.510 -0.170 RESID 21 (N): HA 4.412 4.412 4.518 -0.106 RESID 21 (N): H 8.152 8.152 8.270 -0.118 RESID 22 (H): HA 4.126 4.126 4.731 -0.605 RESID 22 (H): H 8.181 8.181 8.404 -0.223 RESID 23 (I): HA 3.834 3.834 4.059 -0.225 RESID 23 (I): H 8.321 8.321 7.713 0.608 RESID 24 (T): HA 4.093 4.093 4.310 -0.217 RESID 24 (T): H 7.386 7.386 8.163 -0.777 RESID 25 (N): HA 4.107 4.107 3.939 0.168 RESID 25 (N): H 8.077 8.077 8.459 -0.382 RESID 26 (A): HA 4.433 4.433 4.255 0.178 RESID 26 (A): H 7.130 7.130 7.178 -0.048 RESID 27 (S): HA 6.045 6.045 5.975 0.070 RESID 27 (S): H 8.392 8.392 8.457 -0.065 RESID 28 (Q): HA 4.952 4.952 4.950 0.002 RESID 28 (Q): H 9.455 9.455 9.420 0.035 RESID 29 (F): HA 4.850 4.850 4.754 0.096 RESID 29 (F): H 8.988 8.988 9.002 -0.014 RESID 30 (E): HA 4.338 4.338 4.159 0.179 RESID 30 (E): H 8.156 8.156 8.213 -0.057 RESID 31 (R): HA 2.663 2.663 3.581 -0.918 RESID 31 (R): H 8.605 8.605 8.350 0.255 RESID 32 (P): HA 3.879 3.879 4.037 -0.158 RESID 33 (S): HA 4.289 4.289 4.445 -0.156 RESID 33 (S): H 8.237 8.237 7.533 0.704 N HA C CA CB H RESID 3 (P): ----- 0.200 ----- ----- ----- ----- RESID 4 (P): ----- 0.194 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.474 RESID 6 (W): ----- 0.468 ----- ----- ----- -0.520 RESID 7 (E): ----- 0.058 ----- ----- ----- 0.605 RESID 8 (K): ----- 1.178 ----- ----- ----- 0.699 RESID 9 (R): ----- 0.157 ----- ----- ----- 0.213 RESID 10 (M): ----- 0.009 ----- ----- ----- -0.170 RESID 11 (F): ----- -0.013 ----- ----- ----- -0.133 RESID 12 (R): ----- 0.047 ----- ----- ----- 0.138 RESID 13 (S): ----- 0.768 ----- ----- ----- -0.283 RESID 14 (N): ----- 0.040 ----- ----- ----- 1.351 RESID 15 (G): ----- ----- ----- ----- ----- -0.324 RESID 16 (T): ----- 0.063 ----- ----- ----- -0.384 RESID 17 (V): ----- -0.355 ----- ----- ----- 0.495 RESID 18 (Y): ----- -0.115 ----- ----- ----- -0.423 RESID 19 (Y): ----- -0.065 ----- ----- ----- -0.298 RESID 20 (F): ----- 0.137 ----- ----- ----- -0.170 RESID 21 (N): ----- -0.106 ----- ----- ----- -0.118 RESID 22 (H): ----- -0.605 ----- ----- ----- -0.223 RESID 23 (I): ----- -0.225 ----- ----- ----- 0.608 RESID 24 (T): ----- -0.217 ----- ----- ----- -0.777 RESID 25 (N): ----- 0.168 ----- ----- ----- -0.382 RESID 26 (A): ----- 0.178 ----- ----- ----- -0.048 RESID 27 (S): ----- 0.070 ----- ----- ----- -0.065 RESID 28 (Q): ----- 0.002 ----- ----- ----- 0.035 RESID 29 (F): ----- 0.096 ----- ----- ----- -0.014 RESID 30 (E): ----- 0.179 ----- ----- ----- -0.057 RESID 31 (R): ----- -0.918 ----- ----- ----- 0.255 RESID 32 (P): ----- -0.158 ----- ----- ----- ----- RESID 33 (S): ----- -0.156 ----- ----- ----- 0.704 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 34 Average Difference: -0.066 +/- 0.371 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: 0.460 ppm Count: 28 Average Difference: -0.042 +/- 0.466 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.413 0.204 RESID 3 (P): HA 4.851 4.851 4.809 0.042 RESID 4 (P): HA 4.349 4.349 4.290 0.059 RESID 5 (G): H 8.816 8.816 8.368 0.448 RESID 6 (W): HA 5.209 5.209 4.931 0.278 RESID 6 (W): H 7.378 7.378 7.850 -0.472 RESID 7 (E): HA 4.804 4.804 4.870 -0.066 RESID 7 (E): H 9.787 9.787 9.436 0.351 RESID 8 (K): HA 4.299 4.299 3.063 1.236 RESID 8 (K): H 8.985 8.985 8.298 0.687 RESID 9 (R): HA 4.395 4.395 4.208 0.187 RESID 9 (R): H 8.843 8.843 8.564 0.279 RESID 10 (M): HA 5.117 5.117 4.975 0.142 RESID 10 (M): H 7.979 7.979 8.098 -0.119 RESID 11 (F): HA 4.751 4.751 4.841 -0.090 RESID 11 (F): H 9.175 9.175 9.361 -0.186 RESID 12 (R): HA 4.035 4.035 4.097 -0.062 RESID 12 (R): H 9.179 9.179 8.618 0.561 RESID 13 (S): HA 4.932 4.932 4.245 0.687 RESID 13 (S): H 8.657 8.657 9.066 -0.409 RESID 14 (N): HA 4.933 4.933 4.892 0.041 RESID 14 (N): H 9.182 9.182 7.791 1.391 RESID 15 (G): H 8.416 8.416 8.746 -0.330 RESID 16 (T): HA 4.387 4.387 4.353 0.034 RESID 16 (T): H 8.126 8.126 8.521 -0.395 RESID 17 (V): HA 4.635 4.635 4.926 -0.291 RESID 17 (V): H 8.697 8.697 8.476 0.221 RESID 18 (Y): HA 4.791 4.791 4.952 -0.161 RESID 18 (Y): H 8.572 8.572 8.923 -0.351 RESID 19 (Y): HA 5.244 5.244 5.360 -0.116 RESID 19 (Y): H 9.109 9.109 9.241 -0.132 RESID 20 (F): HA 5.592 5.592 5.458 0.134 RESID 20 (F): H 9.340 9.340 9.626 -0.286 RESID 21 (N): HA 4.412 4.412 4.450 -0.038 RESID 21 (N): H 8.152 8.152 8.106 0.046 RESID 22 (H): HA 4.126 4.126 4.845 -0.719 RESID 22 (H): H 8.181 8.181 8.549 -0.368 RESID 23 (I): HA 3.834 3.834 4.028 -0.194 RESID 23 (I): H 8.321 8.321 7.815 0.506 RESID 24 (T): HA 4.093 4.093 4.250 -0.157 RESID 24 (T): H 7.386 7.386 8.191 -0.805 RESID 25 (N): HA 4.107 4.107 3.984 0.123 RESID 25 (N): H 8.077 8.077 8.429 -0.352 RESID 26 (A): HA 4.433 4.433 4.239 0.194 RESID 26 (A): H 7.130 7.130 7.056 0.074 RESID 27 (S): HA 6.045 6.045 5.905 0.140 RESID 27 (S): H 8.392 8.392 8.393 -0.001 RESID 28 (Q): HA 4.952 4.952 4.934 0.018 RESID 28 (Q): H 9.455 9.455 9.312 0.143 RESID 29 (F): HA 4.850 4.850 4.789 0.061 RESID 29 (F): H 8.988 8.988 8.924 0.064 RESID 30 (E): HA 4.338 4.338 4.156 0.182 RESID 30 (E): H 8.156 8.156 8.252 -0.096 RESID 31 (R): HA 2.663 2.663 3.522 -0.859 RESID 31 (R): H 8.605 8.605 8.357 0.248 RESID 32 (P): HA 3.879 3.879 4.210 -0.331 RESID 33 (S): HA 4.289 4.289 4.115 0.174 RESID 33 (S): H 8.237 8.237 8.997 -0.760 N HA C CA CB H RESID 3 (P): ----- 0.042 ----- ----- ----- ----- RESID 4 (P): ----- 0.059 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.448 RESID 6 (W): ----- 0.278 ----- ----- ----- -0.472 RESID 7 (E): ----- -0.066 ----- ----- ----- 0.351 RESID 8 (K): ----- 1.236 ----- ----- ----- 0.687 RESID 9 (R): ----- 0.187 ----- ----- ----- 0.279 RESID 10 (M): ----- 0.142 ----- ----- ----- -0.119 RESID 11 (F): ----- -0.090 ----- ----- ----- -0.186 RESID 12 (R): ----- -0.062 ----- ----- ----- 0.561 RESID 13 (S): ----- 0.687 ----- ----- ----- -0.409 RESID 14 (N): ----- 0.041 ----- ----- ----- 1.391 RESID 15 (G): ----- ----- ----- ----- ----- -0.330 RESID 16 (T): ----- 0.034 ----- ----- ----- -0.395 RESID 17 (V): ----- -0.291 ----- ----- ----- 0.221 RESID 18 (Y): ----- -0.161 ----- ----- ----- -0.351 RESID 19 (Y): ----- -0.116 ----- ----- ----- -0.132 RESID 20 (F): ----- 0.134 ----- ----- ----- -0.286 RESID 21 (N): ----- -0.038 ----- ----- ----- 0.046 RESID 22 (H): ----- -0.719 ----- ----- ----- -0.368 RESID 23 (I): ----- -0.194 ----- ----- ----- 0.506 RESID 24 (T): ----- -0.157 ----- ----- ----- -0.805 RESID 25 (N): ----- 0.123 ----- ----- ----- -0.352 RESID 26 (A): ----- 0.194 ----- ----- ----- 0.074 RESID 27 (S): ----- 0.140 ----- ----- ----- -0.001 RESID 28 (Q): ----- 0.018 ----- ----- ----- 0.143 RESID 29 (F): ----- 0.061 ----- ----- ----- 0.064 RESID 30 (E): ----- 0.182 ----- ----- ----- -0.096 RESID 31 (R): ----- -0.859 ----- ----- ----- 0.248 RESID 32 (P): ----- -0.331 ----- ----- ----- ----- RESID 33 (S): ----- 0.174 ----- ----- ----- -0.760 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 34 Average Difference: -0.071 +/- 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: 0.461 ppm Count: 28 Average Difference: 0.002 +/- 0.469 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.856 -0.239 RESID 3 (P): HA 4.851 4.851 4.763 0.088 RESID 4 (P): HA 4.349 4.349 4.304 0.045 RESID 5 (G): H 8.816 8.816 8.473 0.343 RESID 6 (W): HA 5.209 5.209 4.756 0.453 RESID 6 (W): H 7.378 7.378 7.843 -0.465 RESID 7 (E): HA 4.804 4.804 4.780 0.024 RESID 7 (E): H 9.787 9.787 9.174 0.613 RESID 8 (K): HA 4.299 4.299 3.006 1.293 RESID 8 (K): H 8.985 8.985 8.367 0.618 RESID 9 (R): HA 4.395 4.395 4.232 0.163 RESID 9 (R): H 8.843 8.843 8.542 0.301 RESID 10 (M): HA 5.117 5.117 5.074 0.043 RESID 10 (M): H 7.979 7.979 8.193 -0.214 RESID 11 (F): HA 4.751 4.751 4.778 -0.027 RESID 11 (F): H 9.175 9.175 9.372 -0.197 RESID 12 (R): HA 4.035 4.035 4.229 -0.194 RESID 12 (R): H 9.179 9.179 8.297 0.882 RESID 13 (S): HA 4.932 4.932 4.148 0.784 RESID 13 (S): H 8.657 8.657 8.476 0.181 RESID 14 (N): HA 4.933 4.933 4.860 0.073 RESID 14 (N): H 9.182 9.182 7.997 1.185 RESID 15 (G): H 8.416 8.416 8.661 -0.245 RESID 16 (T): HA 4.387 4.387 4.276 0.111 RESID 16 (T): H 8.126 8.126 8.659 -0.533 RESID 17 (V): HA 4.635 4.635 5.112 -0.477 RESID 17 (V): H 8.697 8.697 8.390 0.307 RESID 18 (Y): HA 4.791 4.791 4.992 -0.201 RESID 18 (Y): H 8.572 8.572 9.078 -0.506 RESID 19 (Y): HA 5.244 5.244 5.286 -0.042 RESID 19 (Y): H 9.109 9.109 9.362 -0.253 RESID 20 (F): HA 5.592 5.592 5.476 0.116 RESID 20 (F): H 9.340 9.340 9.634 -0.294 RESID 21 (N): HA 4.412 4.412 4.460 -0.048 RESID 21 (N): H 8.152 8.152 8.329 -0.177 RESID 22 (H): HA 4.126 4.126 4.764 -0.638 RESID 22 (H): H 8.181 8.181 8.752 -0.571 RESID 23 (I): HA 3.834 3.834 4.082 -0.248 RESID 23 (I): H 8.321 8.321 7.745 0.576 RESID 24 (T): HA 4.093 4.093 4.306 -0.213 RESID 24 (T): H 7.386 7.386 8.148 -0.762 RESID 25 (N): HA 4.107 4.107 4.021 0.086 RESID 25 (N): H 8.077 8.077 8.518 -0.441 RESID 26 (A): HA 4.433 4.433 4.268 0.165 RESID 26 (A): H 7.130 7.130 7.143 -0.013 RESID 27 (S): HA 6.045 6.045 5.828 0.217 RESID 27 (S): H 8.392 8.392 8.440 -0.048 RESID 28 (Q): HA 4.952 4.952 4.900 0.052 RESID 28 (Q): H 9.455 9.455 9.415 0.040 RESID 29 (F): HA 4.850 4.850 4.742 0.108 RESID 29 (F): H 8.988 8.988 9.122 -0.134 RESID 30 (E): HA 4.338 4.338 4.276 0.062 RESID 30 (E): H 8.156 8.156 8.346 -0.190 RESID 31 (R): HA 2.663 2.663 3.974 -1.311 RESID 31 (R): H 8.605 8.605 8.385 0.220 RESID 32 (P): HA 3.879 3.879 3.857 0.022 RESID 33 (S): HA 4.289 4.289 4.395 -0.106 RESID 33 (S): H 8.237 8.237 7.416 0.821 N HA C CA CB H RESID 3 (P): ----- 0.088 ----- ----- ----- ----- RESID 4 (P): ----- 0.045 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.343 RESID 6 (W): ----- 0.453 ----- ----- ----- -0.465 RESID 7 (E): ----- 0.024 ----- ----- ----- 0.613 RESID 8 (K): ----- 1.293 ----- ----- ----- 0.618 RESID 9 (R): ----- 0.163 ----- ----- ----- 0.301 RESID 10 (M): ----- 0.043 ----- ----- ----- -0.214 RESID 11 (F): ----- -0.027 ----- ----- ----- -0.197 RESID 12 (R): ----- -0.194 ----- ----- ----- 0.882 RESID 13 (S): ----- 0.784 ----- ----- ----- 0.181 RESID 14 (N): ----- 0.073 ----- ----- ----- 1.185 RESID 15 (G): ----- ----- ----- ----- ----- -0.245 RESID 16 (T): ----- 0.111 ----- ----- ----- -0.533 RESID 17 (V): ----- -0.477 ----- ----- ----- 0.307 RESID 18 (Y): ----- -0.201 ----- ----- ----- -0.506 RESID 19 (Y): ----- -0.042 ----- ----- ----- -0.253 RESID 20 (F): ----- 0.116 ----- ----- ----- -0.294 RESID 21 (N): ----- -0.048 ----- ----- ----- -0.177 RESID 22 (H): ----- -0.638 ----- ----- ----- -0.571 RESID 23 (I): ----- -0.248 ----- ----- ----- 0.576 RESID 24 (T): ----- -0.213 ----- ----- ----- -0.762 RESID 25 (N): ----- 0.086 ----- ----- ----- -0.441 RESID 26 (A): ----- 0.165 ----- ----- ----- -0.013 RESID 27 (S): ----- 0.217 ----- ----- ----- -0.048 RESID 28 (Q): ----- 0.052 ----- ----- ----- 0.040 RESID 29 (F): ----- 0.108 ----- ----- ----- -0.134 RESID 30 (E): ----- 0.062 ----- ----- ----- -0.190 RESID 31 (R): ----- -1.311 ----- ----- ----- 0.220 RESID 32 (P): ----- 0.022 ----- ----- ----- ----- RESID 33 (S): ----- -0.106 ----- ----- ----- 0.821 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 34 Average Difference: -0.042 +/- 0.423 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: 0.484 ppm Count: 28 Average Difference: -0.037 +/- 0.492 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.413 0.204 RESID 3 (P): HA 4.851 4.851 4.809 0.042 RESID 4 (P): HA 4.349 4.349 4.290 0.059 RESID 5 (G): H 8.816 8.816 8.368 0.448 RESID 6 (W): HA 5.209 5.209 4.931 0.278 RESID 6 (W): H 7.378 7.378 7.850 -0.472 RESID 7 (E): HA 4.804 4.804 4.870 -0.066 RESID 7 (E): H 9.787 9.787 9.436 0.351 RESID 8 (K): HA 4.299 4.299 3.063 1.236 RESID 8 (K): H 8.985 8.985 8.298 0.687 RESID 9 (R): HA 4.395 4.395 4.208 0.187 RESID 9 (R): H 8.843 8.843 8.564 0.279 RESID 10 (M): HA 5.117 5.117 4.975 0.142 RESID 10 (M): H 7.979 7.979 8.098 -0.119 RESID 11 (F): HA 4.751 4.751 4.841 -0.090 RESID 11 (F): H 9.175 9.175 9.361 -0.186 RESID 12 (R): HA 4.035 4.035 4.097 -0.062 RESID 12 (R): H 9.179 9.179 8.618 0.561 RESID 13 (S): HA 4.932 4.932 4.245 0.687 RESID 13 (S): H 8.657 8.657 9.066 -0.409 RESID 14 (N): HA 4.933 4.933 4.892 0.041 RESID 14 (N): H 9.182 9.182 7.791 1.391 RESID 15 (G): H 8.416 8.416 8.746 -0.330 RESID 16 (T): HA 4.387 4.387 4.353 0.034 RESID 16 (T): H 8.126 8.126 8.521 -0.395 RESID 17 (V): HA 4.635 4.635 4.926 -0.291 RESID 17 (V): H 8.697 8.697 8.476 0.221 RESID 18 (Y): HA 4.791 4.791 4.952 -0.161 RESID 18 (Y): H 8.572 8.572 8.923 -0.351 RESID 19 (Y): HA 5.244 5.244 5.360 -0.116 RESID 19 (Y): H 9.109 9.109 9.241 -0.132 RESID 20 (F): HA 5.592 5.592 5.458 0.134 RESID 20 (F): H 9.340 9.340 9.626 -0.286 RESID 21 (N): HA 4.412 4.412 4.450 -0.038 RESID 21 (N): H 8.152 8.152 8.106 0.046 RESID 22 (H): HA 4.126 4.126 4.845 -0.719 RESID 22 (H): H 8.181 8.181 8.549 -0.368 RESID 23 (I): HA 3.834 3.834 4.028 -0.194 RESID 23 (I): H 8.321 8.321 7.815 0.506 RESID 24 (T): HA 4.093 4.093 4.250 -0.157 RESID 24 (T): H 7.386 7.386 8.191 -0.805 RESID 25 (N): HA 4.107 4.107 3.984 0.123 RESID 25 (N): H 8.077 8.077 8.429 -0.352 RESID 26 (A): HA 4.433 4.433 4.239 0.194 RESID 26 (A): H 7.130 7.130 7.056 0.074 RESID 27 (S): HA 6.045 6.045 5.905 0.140 RESID 27 (S): H 8.392 8.392 8.393 -0.001 RESID 28 (Q): HA 4.952 4.952 4.934 0.018 RESID 28 (Q): H 9.455 9.455 9.312 0.143 RESID 29 (F): HA 4.850 4.850 4.789 0.061 RESID 29 (F): H 8.988 8.988 8.924 0.064 RESID 30 (E): HA 4.338 4.338 4.156 0.182 RESID 30 (E): H 8.156 8.156 8.252 -0.096 RESID 31 (R): HA 2.663 2.663 3.522 -0.859 RESID 31 (R): H 8.605 8.605 8.357 0.248 RESID 32 (P): HA 3.879 3.879 4.210 -0.331 RESID 33 (S): HA 4.289 4.289 4.115 0.174 RESID 33 (S): H 8.237 8.237 8.997 -0.760 N HA C CA CB H RESID 3 (P): ----- 0.042 ----- ----- ----- ----- RESID 4 (P): ----- 0.059 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.448 RESID 6 (W): ----- 0.278 ----- ----- ----- -0.472 RESID 7 (E): ----- -0.066 ----- ----- ----- 0.351 RESID 8 (K): ----- 1.236 ----- ----- ----- 0.687 RESID 9 (R): ----- 0.187 ----- ----- ----- 0.279 RESID 10 (M): ----- 0.142 ----- ----- ----- -0.119 RESID 11 (F): ----- -0.090 ----- ----- ----- -0.186 RESID 12 (R): ----- -0.062 ----- ----- ----- 0.561 RESID 13 (S): ----- 0.687 ----- ----- ----- -0.409 RESID 14 (N): ----- 0.041 ----- ----- ----- 1.391 RESID 15 (G): ----- ----- ----- ----- ----- -0.330 RESID 16 (T): ----- 0.034 ----- ----- ----- -0.395 RESID 17 (V): ----- -0.291 ----- ----- ----- 0.221 RESID 18 (Y): ----- -0.161 ----- ----- ----- -0.351 RESID 19 (Y): ----- -0.116 ----- ----- ----- -0.132 RESID 20 (F): ----- 0.134 ----- ----- ----- -0.286 RESID 21 (N): ----- -0.038 ----- ----- ----- 0.046 RESID 22 (H): ----- -0.719 ----- ----- ----- -0.368 RESID 23 (I): ----- -0.194 ----- ----- ----- 0.506 RESID 24 (T): ----- -0.157 ----- ----- ----- -0.805 RESID 25 (N): ----- 0.123 ----- ----- ----- -0.352 RESID 26 (A): ----- 0.194 ----- ----- ----- 0.074 RESID 27 (S): ----- 0.140 ----- ----- ----- -0.001 RESID 28 (Q): ----- 0.018 ----- ----- ----- 0.143 RESID 29 (F): ----- 0.061 ----- ----- ----- 0.064 RESID 30 (E): ----- 0.182 ----- ----- ----- -0.096 RESID 31 (R): ----- -0.859 ----- ----- ----- 0.248 RESID 32 (P): ----- -0.331 ----- ----- ----- ----- RESID 33 (S): ----- 0.174 ----- ----- ----- -0.760 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 34 Average Difference: -0.071 +/- 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: 0.461 ppm Count: 28 Average Difference: 0.002 +/- 0.469 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.456 0.161 RESID 3 (P): HA 4.851 4.851 4.690 0.161 RESID 4 (P): HA 4.349 4.349 4.317 0.032 RESID 5 (G): H 8.816 8.816 8.130 0.686 RESID 6 (W): HA 5.209 5.209 4.667 0.542 RESID 6 (W): H 7.378 7.378 7.890 -0.512 RESID 7 (E): HA 4.804 4.804 4.700 0.104 RESID 7 (E): H 9.787 9.787 8.938 0.849 RESID 8 (K): HA 4.299 4.299 3.072 1.227 RESID 8 (K): H 8.985 8.985 8.220 0.765 RESID 9 (R): HA 4.395 4.395 4.245 0.150 RESID 9 (R): H 8.843 8.843 8.633 0.210 RESID 10 (M): HA 5.117 5.117 5.137 -0.020 RESID 10 (M): H 7.979 7.979 8.285 -0.306 RESID 11 (F): HA 4.751 4.751 4.721 0.030 RESID 11 (F): H 9.175 9.175 9.463 -0.288 RESID 12 (R): HA 4.035 4.035 4.058 -0.023 RESID 12 (R): H 9.179 9.179 8.896 0.283 RESID 13 (S): HA 4.932 4.932 4.217 0.715 RESID 13 (S): H 8.657 8.657 8.676 -0.019 RESID 14 (N): HA 4.933 4.933 4.856 0.077 RESID 14 (N): H 9.182 9.182 7.979 1.203 RESID 15 (G): H 8.416 8.416 8.664 -0.248 RESID 16 (T): HA 4.387 4.387 4.251 0.136 RESID 16 (T): H 8.126 8.126 8.674 -0.548 RESID 17 (V): HA 4.635 4.635 5.092 -0.457 RESID 17 (V): H 8.697 8.697 8.469 0.228 RESID 18 (Y): HA 4.791 4.791 4.952 -0.161 RESID 18 (Y): H 8.572 8.572 9.065 -0.493 RESID 19 (Y): HA 5.244 5.244 5.343 -0.099 RESID 19 (Y): H 9.109 9.109 9.200 -0.091 RESID 20 (F): HA 5.592 5.592 5.460 0.132 RESID 20 (F): H 9.340 9.340 9.578 -0.238 RESID 21 (N): HA 4.412 4.412 4.550 -0.138 RESID 21 (N): H 8.152 8.152 8.314 -0.162 RESID 22 (H): HA 4.126 4.126 4.673 -0.547 RESID 22 (H): H 8.181 8.181 8.479 -0.298 RESID 23 (I): HA 3.834 3.834 4.069 -0.235 RESID 23 (I): H 8.321 8.321 7.705 0.616 RESID 24 (T): HA 4.093 4.093 4.311 -0.218 RESID 24 (T): H 7.386 7.386 8.047 -0.661 RESID 25 (N): HA 4.107 4.107 3.900 0.207 RESID 25 (N): H 8.077 8.077 8.420 -0.343 RESID 26 (A): HA 4.433 4.433 4.298 0.135 RESID 26 (A): H 7.130 7.130 7.255 -0.125 RESID 27 (S): HA 6.045 6.045 5.877 0.168 RESID 27 (S): H 8.392 8.392 8.495 -0.103 RESID 28 (Q): HA 4.952 4.952 4.929 0.023 RESID 28 (Q): H 9.455 9.455 9.366 0.089 RESID 29 (F): HA 4.850 4.850 4.756 0.094 RESID 29 (F): H 8.988 8.988 9.059 -0.071 RESID 30 (E): HA 4.338 4.338 4.302 0.036 RESID 30 (E): H 8.156 8.156 8.064 0.092 RESID 31 (R): HA 2.663 2.663 3.568 -0.905 RESID 31 (R): H 8.605 8.605 8.272 0.333 RESID 32 (P): HA 3.879 3.879 4.089 -0.210 RESID 33 (S): HA 4.289 4.289 4.290 -0.001 RESID 33 (S): H 8.237 8.237 7.724 0.513 N HA C CA CB H RESID 3 (P): ----- 0.161 ----- ----- ----- ----- RESID 4 (P): ----- 0.032 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.686 RESID 6 (W): ----- 0.542 ----- ----- ----- -0.512 RESID 7 (E): ----- 0.104 ----- ----- ----- 0.849 RESID 8 (K): ----- 1.227 ----- ----- ----- 0.765 RESID 9 (R): ----- 0.150 ----- ----- ----- 0.210 RESID 10 (M): ----- -0.020 ----- ----- ----- -0.306 RESID 11 (F): ----- 0.030 ----- ----- ----- -0.288 RESID 12 (R): ----- -0.023 ----- ----- ----- 0.283 RESID 13 (S): ----- 0.715 ----- ----- ----- -0.019 RESID 14 (N): ----- 0.077 ----- ----- ----- 1.203 RESID 15 (G): ----- ----- ----- ----- ----- -0.248 RESID 16 (T): ----- 0.136 ----- ----- ----- -0.548 RESID 17 (V): ----- -0.457 ----- ----- ----- 0.228 RESID 18 (Y): ----- -0.161 ----- ----- ----- -0.493 RESID 19 (Y): ----- -0.099 ----- ----- ----- -0.091 RESID 20 (F): ----- 0.132 ----- ----- ----- -0.238 RESID 21 (N): ----- -0.138 ----- ----- ----- -0.162 RESID 22 (H): ----- -0.547 ----- ----- ----- -0.298 RESID 23 (I): ----- -0.235 ----- ----- ----- 0.616 RESID 24 (T): ----- -0.218 ----- ----- ----- -0.661 RESID 25 (N): ----- 0.207 ----- ----- ----- -0.343 RESID 26 (A): ----- 0.135 ----- ----- ----- -0.125 RESID 27 (S): ----- 0.168 ----- ----- ----- -0.103 RESID 28 (Q): ----- 0.023 ----- ----- ----- 0.089 RESID 29 (F): ----- 0.094 ----- ----- ----- -0.071 RESID 30 (E): ----- 0.036 ----- ----- ----- 0.092 RESID 31 (R): ----- -0.905 ----- ----- ----- 0.333 RESID 32 (P): ----- -0.210 ----- ----- ----- ----- RESID 33 (S): ----- -0.001 ----- ----- ----- 0.513 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 34 Average Difference: -0.077 +/- 0.377 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: 0.462 ppm Count: 28 Average Difference: -0.049 +/- 0.468 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.784 -0.167 RESID 3 (P): HA 4.851 4.851 4.687 0.164 RESID 4 (P): HA 4.349 4.349 4.230 0.119 RESID 5 (G): H 8.816 8.816 8.352 0.464 RESID 6 (W): HA 5.209 5.209 4.771 0.438 RESID 6 (W): H 7.378 7.378 7.907 -0.528 RESID 7 (E): HA 4.804 4.804 4.844 -0.040 RESID 7 (E): H 9.787 9.787 9.285 0.502 RESID 8 (K): HA 4.299 4.299 3.028 1.271 RESID 8 (K): H 8.985 8.985 8.462 0.523 RESID 9 (R): HA 4.395 4.395 4.209 0.186 RESID 9 (R): H 8.843 8.843 8.660 0.183 RESID 10 (M): HA 5.117 5.117 5.004 0.113 RESID 10 (M): H 7.979 7.979 8.220 -0.241 RESID 11 (F): HA 4.751 4.751 4.658 0.093 RESID 11 (F): H 9.175 9.175 9.360 -0.185 RESID 12 (R): HA 4.035 4.035 4.071 -0.036 RESID 12 (R): H 9.179 9.179 8.627 0.552 RESID 13 (S): HA 4.932 4.932 4.228 0.704 RESID 13 (S): H 8.657 8.657 8.743 -0.086 RESID 14 (N): HA 4.933 4.933 4.865 0.068 RESID 14 (N): H 9.182 9.182 8.107 1.075 RESID 15 (G): H 8.416 8.416 8.588 -0.172 RESID 16 (T): HA 4.387 4.387 4.303 0.084 RESID 16 (T): H 8.126 8.126 8.802 -0.676 RESID 17 (V): HA 4.635 4.635 5.018 -0.383 RESID 17 (V): H 8.697 8.697 8.461 0.236 RESID 18 (Y): HA 4.791 4.791 4.843 -0.052 RESID 18 (Y): H 8.572 8.572 8.986 -0.414 RESID 19 (Y): HA 5.244 5.244 5.091 0.153 RESID 19 (Y): H 9.109 9.109 9.396 -0.287 RESID 20 (F): HA 5.592 5.592 5.497 0.095 RESID 20 (F): H 9.340 9.340 9.634 -0.294 RESID 21 (N): HA 4.412 4.412 4.419 -0.007 RESID 21 (N): H 8.152 8.152 8.241 -0.089 RESID 22 (H): HA 4.126 4.126 4.683 -0.557 RESID 22 (H): H 8.181 8.181 8.749 -0.568 RESID 23 (I): HA 3.834 3.834 4.006 -0.172 RESID 23 (I): H 8.321 8.321 7.768 0.553 RESID 24 (T): HA 4.093 4.093 4.262 -0.169 RESID 24 (T): H 7.386 7.386 8.069 -0.683 RESID 25 (N): HA 4.107 4.107 3.843 0.264 RESID 25 (N): H 8.077 8.077 8.377 -0.300 RESID 26 (A): HA 4.433 4.433 4.285 0.148 RESID 26 (A): H 7.130 7.130 7.089 0.041 RESID 27 (S): HA 6.045 6.045 5.962 0.083 RESID 27 (S): H 8.392 8.392 8.480 -0.088 RESID 28 (Q): HA 4.952 4.952 4.941 0.011 RESID 28 (Q): H 9.455 9.455 9.416 0.039 RESID 29 (F): HA 4.850 4.850 4.755 0.095 RESID 29 (F): H 8.988 8.988 9.063 -0.075 RESID 30 (E): HA 4.338 4.338 4.168 0.170 RESID 30 (E): H 8.156 8.156 8.426 -0.270 RESID 31 (R): HA 2.663 2.663 3.371 -0.708 RESID 31 (R): H 8.605 8.605 8.405 0.200 RESID 32 (P): HA 3.879 3.879 3.872 0.007 RESID 33 (S): HA 4.289 4.289 4.221 0.068 RESID 33 (S): H 8.237 8.237 8.203 0.034 N HA C CA CB H RESID 3 (P): ----- 0.164 ----- ----- ----- ----- RESID 4 (P): ----- 0.119 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.464 RESID 6 (W): ----- 0.438 ----- ----- ----- -0.528 RESID 7 (E): ----- -0.040 ----- ----- ----- 0.502 RESID 8 (K): ----- 1.271 ----- ----- ----- 0.523 RESID 9 (R): ----- 0.186 ----- ----- ----- 0.183 RESID 10 (M): ----- 0.113 ----- ----- ----- -0.241 RESID 11 (F): ----- 0.093 ----- ----- ----- -0.185 RESID 12 (R): ----- -0.036 ----- ----- ----- 0.552 RESID 13 (S): ----- 0.704 ----- ----- ----- -0.086 RESID 14 (N): ----- 0.068 ----- ----- ----- 1.075 RESID 15 (G): ----- ----- ----- ----- ----- -0.172 RESID 16 (T): ----- 0.084 ----- ----- ----- -0.676 RESID 17 (V): ----- -0.383 ----- ----- ----- 0.236 RESID 18 (Y): ----- -0.052 ----- ----- ----- -0.414 RESID 19 (Y): ----- 0.153 ----- ----- ----- -0.287 RESID 20 (F): ----- 0.095 ----- ----- ----- -0.294 RESID 21 (N): ----- -0.007 ----- ----- ----- -0.089 RESID 22 (H): ----- -0.557 ----- ----- ----- -0.568 RESID 23 (I): ----- -0.172 ----- ----- ----- 0.553 RESID 24 (T): ----- -0.169 ----- ----- ----- -0.683 RESID 25 (N): ----- 0.264 ----- ----- ----- -0.300 RESID 26 (A): ----- 0.148 ----- ----- ----- 0.041 RESID 27 (S): ----- 0.083 ----- ----- ----- -0.088 RESID 28 (Q): ----- 0.011 ----- ----- ----- 0.039 RESID 29 (F): ----- 0.095 ----- ----- ----- -0.075 RESID 30 (E): ----- 0.170 ----- ----- ----- -0.270 RESID 31 (R): ----- -0.708 ----- ----- ----- 0.200 RESID 32 (P): ----- 0.007 ----- ----- ----- ----- RESID 33 (S): ----- 0.068 ----- ----- ----- 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: 0.365 ppm Count: 34 Average Difference: -0.110 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 28 Average Difference: 0.020 +/- 0.422 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.857 -0.240 RESID 3 (P): HA 4.851 4.851 4.746 0.105 RESID 4 (P): HA 4.349 4.349 4.164 0.185 RESID 5 (G): H 8.816 8.816 8.348 0.468 RESID 6 (W): HA 5.209 5.209 4.761 0.448 RESID 6 (W): H 7.378 7.378 7.898 -0.520 RESID 7 (E): HA 4.804 4.804 4.725 0.079 RESID 7 (E): H 9.787 9.787 9.226 0.561 RESID 8 (K): HA 4.299 4.299 3.274 1.025 RESID 8 (K): H 8.985 8.985 8.188 0.797 RESID 9 (R): HA 4.395 4.395 4.243 0.152 RESID 9 (R): H 8.843 8.843 8.653 0.190 RESID 10 (M): HA 5.117 5.117 5.066 0.051 RESID 10 (M): H 7.979 7.979 8.328 -0.349 RESID 11 (F): HA 4.751 4.751 4.653 0.098 RESID 11 (F): H 9.175 9.175 9.342 -0.167 RESID 12 (R): HA 4.035 4.035 4.285 -0.250 RESID 12 (R): H 9.179 9.179 8.161 1.018 RESID 13 (S): HA 4.932 4.932 4.255 0.677 RESID 13 (S): H 8.657 8.657 8.705 -0.048 RESID 14 (N): HA 4.933 4.933 4.864 0.069 RESID 14 (N): H 9.182 9.182 7.824 1.358 RESID 15 (G): H 8.416 8.416 8.735 -0.319 RESID 16 (T): HA 4.387 4.387 4.408 -0.021 RESID 16 (T): H 8.126 8.126 8.736 -0.610 RESID 17 (V): HA 4.635 4.635 5.081 -0.446 RESID 17 (V): H 8.697 8.697 8.345 0.352 RESID 18 (Y): HA 4.791 4.791 5.008 -0.217 RESID 18 (Y): H 8.572 8.572 9.108 -0.536 RESID 19 (Y): HA 5.244 5.244 5.243 0.001 RESID 19 (Y): H 9.109 9.109 9.350 -0.241 RESID 20 (F): HA 5.592 5.592 5.448 0.144 RESID 20 (F): H 9.340 9.340 9.554 -0.214 RESID 21 (N): HA 4.412 4.412 4.546 -0.134 RESID 21 (N): H 8.152 8.152 8.270 -0.118 RESID 22 (H): HA 4.126 4.126 4.728 -0.602 RESID 22 (H): H 8.181 8.181 8.361 -0.180 RESID 23 (I): HA 3.834 3.834 4.047 -0.213 RESID 23 (I): H 8.321 8.321 7.738 0.583 RESID 24 (T): HA 4.093 4.093 4.282 -0.189 RESID 24 (T): H 7.386 7.386 8.121 -0.735 RESID 25 (N): HA 4.107 4.107 3.892 0.215 RESID 25 (N): H 8.077 8.077 8.429 -0.352 RESID 26 (A): HA 4.433 4.433 4.314 0.119 RESID 26 (A): H 7.130 7.130 7.275 -0.145 RESID 27 (S): HA 6.045 6.045 5.922 0.123 RESID 27 (S): H 8.392 8.392 8.453 -0.061 RESID 28 (Q): HA 4.952 4.952 4.917 0.035 RESID 28 (Q): H 9.455 9.455 9.463 -0.008 RESID 29 (F): HA 4.850 4.850 4.697 0.153 RESID 29 (F): H 8.988 8.988 9.028 -0.040 RESID 30 (E): HA 4.338 4.338 4.258 0.080 RESID 30 (E): H 8.156 8.156 8.158 -0.002 RESID 31 (R): HA 2.663 2.663 3.607 -0.944 RESID 31 (R): H 8.605 8.605 8.541 0.064 RESID 32 (P): HA 3.879 3.879 3.913 -0.034 RESID 33 (S): HA 4.289 4.289 4.473 -0.184 RESID 33 (S): H 8.237 8.237 7.474 0.763 N HA C CA CB H RESID 3 (P): ----- 0.105 ----- ----- ----- ----- RESID 4 (P): ----- 0.185 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.468 RESID 6 (W): ----- 0.448 ----- ----- ----- -0.520 RESID 7 (E): ----- 0.079 ----- ----- ----- 0.561 RESID 8 (K): ----- 1.025 ----- ----- ----- 0.797 RESID 9 (R): ----- 0.152 ----- ----- ----- 0.190 RESID 10 (M): ----- 0.051 ----- ----- ----- -0.349 RESID 11 (F): ----- 0.098 ----- ----- ----- -0.167 RESID 12 (R): ----- -0.250 ----- ----- ----- 1.018 RESID 13 (S): ----- 0.677 ----- ----- ----- -0.048 RESID 14 (N): ----- 0.069 ----- ----- ----- 1.358 RESID 15 (G): ----- ----- ----- ----- ----- -0.319 RESID 16 (T): ----- -0.021 ----- ----- ----- -0.610 RESID 17 (V): ----- -0.446 ----- ----- ----- 0.352 RESID 18 (Y): ----- -0.217 ----- ----- ----- -0.536 RESID 19 (Y): ----- 0.001 ----- ----- ----- -0.241 RESID 20 (F): ----- 0.144 ----- ----- ----- -0.214 RESID 21 (N): ----- -0.134 ----- ----- ----- -0.118 RESID 22 (H): ----- -0.602 ----- ----- ----- -0.180 RESID 23 (I): ----- -0.213 ----- ----- ----- 0.583 RESID 24 (T): ----- -0.189 ----- ----- ----- -0.735 RESID 25 (N): ----- 0.215 ----- ----- ----- -0.352 RESID 26 (A): ----- 0.119 ----- ----- ----- -0.145 RESID 27 (S): ----- 0.123 ----- ----- ----- -0.061 RESID 28 (Q): ----- 0.035 ----- ----- ----- -0.008 RESID 29 (F): ----- 0.153 ----- ----- ----- -0.040 RESID 30 (E): ----- 0.080 ----- ----- ----- -0.002 RESID 31 (R): ----- -0.944 ----- ----- ----- 0.064 RESID 32 (P): ----- -0.034 ----- ----- ----- ----- RESID 33 (S): ----- -0.184 ----- ----- ----- 0.763 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 34 Average Difference: -0.045 +/- 0.360 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: 0.506 ppm Count: 28 Average Difference: -0.054 +/- 0.512 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.413 0.204 RESID 3 (P): HA 4.851 4.851 4.542 0.309 RESID 4 (P): HA 4.349 4.349 4.310 0.039 RESID 5 (G): H 8.816 8.816 8.501 0.315 RESID 6 (W): HA 5.209 5.209 4.711 0.498 RESID 6 (W): H 7.378 7.378 7.764 -0.386 RESID 7 (E): HA 4.804 4.804 4.674 0.130 RESID 7 (E): H 9.787 9.787 9.177 0.610 RESID 8 (K): HA 4.299 4.299 3.181 1.118 RESID 8 (K): H 8.985 8.985 8.220 0.765 RESID 9 (R): HA 4.395 4.395 4.219 0.176 RESID 9 (R): H 8.843 8.843 8.726 0.117 RESID 10 (M): HA 5.117 5.117 5.038 0.079 RESID 10 (M): H 7.979 7.979 8.140 -0.161 RESID 11 (F): HA 4.751 4.751 4.808 -0.057 RESID 11 (F): H 9.175 9.175 9.381 -0.206 RESID 12 (R): HA 4.035 4.035 4.224 -0.189 RESID 12 (R): H 9.179 9.179 8.328 0.851 RESID 13 (S): HA 4.932 4.932 4.146 0.786 RESID 13 (S): H 8.657 8.657 8.484 0.173 RESID 14 (N): HA 4.933 4.933 4.863 0.070 RESID 14 (N): H 9.182 9.182 7.989 1.193 RESID 15 (G): H 8.416 8.416 8.634 -0.218 RESID 16 (T): HA 4.387 4.387 4.343 0.044 RESID 16 (T): H 8.126 8.126 8.641 -0.515 RESID 17 (V): HA 4.635 4.635 4.877 -0.242 RESID 17 (V): H 8.697 8.697 8.304 0.393 RESID 18 (Y): HA 4.791 4.791 4.871 -0.080 RESID 18 (Y): H 8.572 8.572 9.002 -0.430 RESID 19 (Y): HA 5.244 5.244 5.103 0.141 RESID 19 (Y): H 9.109 9.109 9.290 -0.181 RESID 20 (F): HA 5.592 5.592 5.458 0.134 RESID 20 (F): H 9.340 9.340 9.521 -0.181 RESID 21 (N): HA 4.412 4.412 4.445 -0.033 RESID 21 (N): H 8.152 8.152 8.441 -0.289 RESID 22 (H): HA 4.126 4.126 4.668 -0.542 RESID 22 (H): H 8.181 8.181 8.630 -0.449 RESID 23 (I): HA 3.834 3.834 4.169 -0.335 RESID 23 (I): H 8.321 8.321 7.660 0.661 RESID 24 (T): HA 4.093 4.093 4.294 -0.201 RESID 24 (T): H 7.386 7.386 8.292 -0.906 RESID 25 (N): HA 4.107 4.107 3.829 0.278 RESID 25 (N): H 8.077 8.077 8.475 -0.398 RESID 26 (A): HA 4.433 4.433 4.278 0.155 RESID 26 (A): H 7.130 7.130 7.301 -0.171 RESID 27 (S): HA 6.045 6.045 5.902 0.143 RESID 27 (S): H 8.392 8.392 8.435 -0.043 RESID 28 (Q): HA 4.952 4.952 4.952 0.000 RESID 28 (Q): H 9.455 9.455 9.251 0.204 RESID 29 (F): HA 4.850 4.850 4.684 0.166 RESID 29 (F): H 8.988 8.988 9.161 -0.173 RESID 30 (E): HA 4.338 4.338 4.152 0.186 RESID 30 (E): H 8.156 8.156 8.285 -0.129 RESID 31 (R): HA 2.663 2.663 3.708 -1.045 RESID 31 (R): H 8.605 8.605 8.160 0.445 RESID 32 (P): HA 3.879 3.879 3.980 -0.101 RESID 33 (S): HA 4.289 4.289 4.432 -0.143 RESID 33 (S): H 8.237 8.237 8.469 -0.232 N HA C CA CB H RESID 3 (P): ----- 0.309 ----- ----- ----- ----- RESID 4 (P): ----- 0.039 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.315 RESID 6 (W): ----- 0.498 ----- ----- ----- -0.386 RESID 7 (E): ----- 0.130 ----- ----- ----- 0.610 RESID 8 (K): ----- 1.118 ----- ----- ----- 0.765 RESID 9 (R): ----- 0.176 ----- ----- ----- 0.117 RESID 10 (M): ----- 0.079 ----- ----- ----- -0.161 RESID 11 (F): ----- -0.057 ----- ----- ----- -0.206 RESID 12 (R): ----- -0.189 ----- ----- ----- 0.851 RESID 13 (S): ----- 0.786 ----- ----- ----- 0.173 RESID 14 (N): ----- 0.070 ----- ----- ----- 1.193 RESID 15 (G): ----- ----- ----- ----- ----- -0.218 RESID 16 (T): ----- 0.044 ----- ----- ----- -0.515 RESID 17 (V): ----- -0.242 ----- ----- ----- 0.393 RESID 18 (Y): ----- -0.080 ----- ----- ----- -0.430 RESID 19 (Y): ----- 0.141 ----- ----- ----- -0.181 RESID 20 (F): ----- 0.134 ----- ----- ----- -0.181 RESID 21 (N): ----- -0.033 ----- ----- ----- -0.289 RESID 22 (H): ----- -0.542 ----- ----- ----- -0.449 RESID 23 (I): ----- -0.335 ----- ----- ----- 0.661 RESID 24 (T): ----- -0.201 ----- ----- ----- -0.906 RESID 25 (N): ----- 0.278 ----- ----- ----- -0.398 RESID 26 (A): ----- 0.155 ----- ----- ----- -0.171 RESID 27 (S): ----- 0.143 ----- ----- ----- -0.043 RESID 28 (Q): ----- 0.000 ----- ----- ----- 0.204 RESID 29 (F): ----- 0.166 ----- ----- ----- -0.173 RESID 30 (E): ----- 0.186 ----- ----- ----- -0.129 RESID 31 (R): ----- -1.045 ----- ----- ----- 0.445 RESID 32 (P): ----- -0.101 ----- ----- ----- ----- RESID 33 (S): ----- -0.143 ----- ----- ----- -0.232 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 34 Average Difference: -0.099 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 28 Average Difference: -0.024 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.379 0.238 RESID 3 (P): HA 4.851 4.851 4.752 0.099 RESID 4 (P): HA 4.349 4.349 4.209 0.140 RESID 5 (G): H 8.816 8.816 8.405 0.411 RESID 6 (W): HA 5.209 5.209 4.529 0.680 RESID 6 (W): H 7.378 7.378 7.950 -0.572 RESID 7 (E): HA 4.804 4.804 4.449 0.355 RESID 7 (E): H 9.787 9.787 9.004 0.783 RESID 8 (K): HA 4.299 4.299 3.468 0.831 RESID 8 (K): H 8.985 8.985 7.914 1.071 RESID 9 (R): HA 4.395 4.395 4.226 0.169 RESID 9 (R): H 8.843 8.843 8.742 0.101 RESID 10 (M): HA 5.117 5.117 5.131 -0.014 RESID 10 (M): H 7.979 7.979 8.263 -0.284 RESID 11 (F): HA 4.751 4.751 4.745 0.006 RESID 11 (F): H 9.175 9.175 9.480 -0.305 RESID 12 (R): HA 4.035 4.035 4.138 -0.103 RESID 12 (R): H 9.179 9.179 8.815 0.364 RESID 13 (S): HA 4.932 4.932 4.232 0.700 RESID 13 (S): H 8.657 8.657 9.008 -0.351 RESID 14 (N): HA 4.933 4.933 4.873 0.060 RESID 14 (N): H 9.182 9.182 7.939 1.243 RESID 15 (G): H 8.416 8.416 8.605 -0.189 RESID 16 (T): HA 4.387 4.387 4.186 0.201 RESID 16 (T): H 8.126 8.126 8.764 -0.638 RESID 17 (V): HA 4.635 4.635 5.031 -0.396 RESID 17 (V): H 8.697 8.697 8.231 0.466 RESID 18 (Y): HA 4.791 4.791 4.960 -0.169 RESID 18 (Y): H 8.572 8.572 8.992 -0.420 RESID 19 (Y): HA 5.244 5.244 5.124 0.120 RESID 19 (Y): H 9.109 9.109 9.291 -0.182 RESID 20 (F): HA 5.592 5.592 5.434 0.158 RESID 20 (F): H 9.340 9.340 9.464 -0.124 RESID 21 (N): HA 4.412 4.412 4.554 -0.142 RESID 21 (N): H 8.152 8.152 8.370 -0.218 RESID 22 (H): HA 4.126 4.126 4.637 -0.511 RESID 22 (H): H 8.181 8.181 8.871 -0.690 RESID 23 (I): HA 3.834 3.834 4.060 -0.226 RESID 23 (I): H 8.321 8.321 7.967 0.354 RESID 24 (T): HA 4.093 4.093 4.300 -0.207 RESID 24 (T): H 7.386 7.386 8.043 -0.657 RESID 25 (N): HA 4.107 4.107 3.645 0.462 RESID 25 (N): H 8.077 8.077 8.285 -0.208 RESID 26 (A): HA 4.433 4.433 4.177 0.256 RESID 26 (A): H 7.130 7.130 7.109 0.021 RESID 27 (S): HA 6.045 6.045 5.863 0.182 RESID 27 (S): H 8.392 8.392 8.484 -0.092 RESID 28 (Q): HA 4.952 4.952 4.874 0.078 RESID 28 (Q): H 9.455 9.455 9.508 -0.053 RESID 29 (F): HA 4.850 4.850 4.714 0.136 RESID 29 (F): H 8.988 8.988 9.006 -0.018 RESID 30 (E): HA 4.338 4.338 4.190 0.148 RESID 30 (E): H 8.156 8.156 8.069 0.087 RESID 31 (R): HA 2.663 2.663 3.769 -1.106 RESID 31 (R): H 8.605 8.605 8.315 0.290 RESID 32 (P): HA 3.879 3.879 4.228 -0.349 RESID 33 (S): HA 4.289 4.289 4.055 0.234 RESID 33 (S): H 8.237 8.237 8.833 -0.596 N HA C CA CB H RESID 3 (P): ----- 0.099 ----- ----- ----- ----- RESID 4 (P): ----- 0.140 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.411 RESID 6 (W): ----- 0.680 ----- ----- ----- -0.572 RESID 7 (E): ----- 0.355 ----- ----- ----- 0.783 RESID 8 (K): ----- 0.831 ----- ----- ----- 1.071 RESID 9 (R): ----- 0.169 ----- ----- ----- 0.101 RESID 10 (M): ----- -0.014 ----- ----- ----- -0.284 RESID 11 (F): ----- 0.006 ----- ----- ----- -0.305 RESID 12 (R): ----- -0.103 ----- ----- ----- 0.364 RESID 13 (S): ----- 0.700 ----- ----- ----- -0.351 RESID 14 (N): ----- 0.060 ----- ----- ----- 1.243 RESID 15 (G): ----- ----- ----- ----- ----- -0.189 RESID 16 (T): ----- 0.201 ----- ----- ----- -0.638 RESID 17 (V): ----- -0.396 ----- ----- ----- 0.466 RESID 18 (Y): ----- -0.169 ----- ----- ----- -0.420 RESID 19 (Y): ----- 0.120 ----- ----- ----- -0.182 RESID 20 (F): ----- 0.158 ----- ----- ----- -0.124 RESID 21 (N): ----- -0.142 ----- ----- ----- -0.218 RESID 22 (H): ----- -0.511 ----- ----- ----- -0.690 RESID 23 (I): ----- -0.226 ----- ----- ----- 0.354 RESID 24 (T): ----- -0.207 ----- ----- ----- -0.657 RESID 25 (N): ----- 0.462 ----- ----- ----- -0.208 RESID 26 (A): ----- 0.256 ----- ----- ----- 0.021 RESID 27 (S): ----- 0.182 ----- ----- ----- -0.092 RESID 28 (Q): ----- 0.078 ----- ----- ----- -0.053 RESID 29 (F): ----- 0.136 ----- ----- ----- -0.018 RESID 30 (E): ----- 0.148 ----- ----- ----- 0.087 RESID 31 (R): ----- -1.106 ----- ----- ----- 0.290 RESID 32 (P): ----- -0.349 ----- ----- ----- ----- RESID 33 (S): ----- 0.234 ----- ----- ----- -0.596 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 34 Average Difference: -0.112 +/- 0.380 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: 0.490 ppm Count: 28 Average Difference: 0.014 +/- 0.498 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.451 0.166 RESID 3 (P): HA 4.851 4.851 4.643 0.208 RESID 4 (P): HA 4.349 4.349 4.244 0.105 RESID 5 (G): H 8.816 8.816 8.400 0.416 RESID 6 (W): HA 5.209 5.209 4.704 0.505 RESID 6 (W): H 7.378 7.378 8.000 -0.622 RESID 7 (E): HA 4.804 4.804 4.570 0.234 RESID 7 (E): H 9.787 9.787 9.062 0.725 RESID 8 (K): HA 4.299 4.299 3.254 1.045 RESID 8 (K): H 8.985 8.985 8.089 0.896 RESID 9 (R): HA 4.395 4.395 4.210 0.185 RESID 9 (R): H 8.843 8.843 8.745 0.098 RESID 10 (M): HA 5.117 5.117 5.020 0.097 RESID 10 (M): H 7.979 7.979 8.135 -0.156 RESID 11 (F): HA 4.751 4.751 4.754 -0.003 RESID 11 (F): H 9.175 9.175 9.350 -0.175 RESID 12 (R): HA 4.035 4.035 3.992 0.043 RESID 12 (R): H 9.179 9.179 8.999 0.180 RESID 13 (S): HA 4.932 4.932 4.271 0.661 RESID 13 (S): H 8.657 8.657 8.741 -0.084 RESID 14 (N): HA 4.933 4.933 4.869 0.064 RESID 14 (N): H 9.182 9.182 7.888 1.294 RESID 15 (G): H 8.416 8.416 8.809 -0.393 RESID 16 (T): HA 4.387 4.387 4.354 0.033 RESID 16 (T): H 8.126 8.126 8.382 -0.256 RESID 17 (V): HA 4.635 4.635 4.924 -0.289 RESID 17 (V): H 8.697 8.697 8.374 0.323 RESID 18 (Y): HA 4.791 4.791 5.231 -0.440 RESID 18 (Y): H 8.572 8.572 8.976 -0.404 RESID 19 (Y): HA 5.244 5.244 5.166 0.078 RESID 19 (Y): H 9.109 9.109 9.252 -0.143 RESID 20 (F): HA 5.592 5.592 5.546 0.046 RESID 20 (F): H 9.340 9.340 9.565 -0.225 RESID 21 (N): HA 4.412 4.412 4.481 -0.069 RESID 21 (N): H 8.152 8.152 8.327 -0.175 RESID 22 (H): HA 4.126 4.126 4.669 -0.543 RESID 22 (H): H 8.181 8.181 8.856 -0.675 RESID 23 (I): HA 3.834 3.834 4.053 -0.219 RESID 23 (I): H 8.321 8.321 7.858 0.463 RESID 24 (T): HA 4.093 4.093 4.231 -0.138 RESID 24 (T): H 7.386 7.386 8.083 -0.697 RESID 25 (N): HA 4.107 4.107 3.838 0.269 RESID 25 (N): H 8.077 8.077 8.366 -0.289 RESID 26 (A): HA 4.433 4.433 4.283 0.150 RESID 26 (A): H 7.130 7.130 7.083 0.047 RESID 27 (S): HA 6.045 6.045 5.953 0.092 RESID 27 (S): H 8.392 8.392 8.529 -0.137 RESID 28 (Q): HA 4.952 4.952 4.899 0.053 RESID 28 (Q): H 9.455 9.455 9.381 0.074 RESID 29 (F): HA 4.850 4.850 4.723 0.127 RESID 29 (F): H 8.988 8.988 9.059 -0.071 RESID 30 (E): HA 4.338 4.338 4.317 0.021 RESID 30 (E): H 8.156 8.156 8.150 0.006 RESID 31 (R): HA 2.663 2.663 3.507 -0.844 RESID 31 (R): H 8.605 8.605 8.236 0.369 RESID 32 (P): HA 3.879 3.879 3.970 -0.091 RESID 33 (S): HA 4.289 4.289 4.291 -0.002 RESID 33 (S): H 8.237 8.237 7.721 0.516 N HA C CA CB H RESID 3 (P): ----- 0.208 ----- ----- ----- ----- RESID 4 (P): ----- 0.105 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.416 RESID 6 (W): ----- 0.505 ----- ----- ----- -0.622 RESID 7 (E): ----- 0.234 ----- ----- ----- 0.725 RESID 8 (K): ----- 1.045 ----- ----- ----- 0.896 RESID 9 (R): ----- 0.185 ----- ----- ----- 0.098 RESID 10 (M): ----- 0.097 ----- ----- ----- -0.156 RESID 11 (F): ----- -0.003 ----- ----- ----- -0.175 RESID 12 (R): ----- 0.043 ----- ----- ----- 0.180 RESID 13 (S): ----- 0.661 ----- ----- ----- -0.084 RESID 14 (N): ----- 0.064 ----- ----- ----- 1.294 RESID 15 (G): ----- ----- ----- ----- ----- -0.393 RESID 16 (T): ----- 0.033 ----- ----- ----- -0.256 RESID 17 (V): ----- -0.289 ----- ----- ----- 0.323 RESID 18 (Y): ----- -0.440 ----- ----- ----- -0.404 RESID 19 (Y): ----- 0.078 ----- ----- ----- -0.143 RESID 20 (F): ----- 0.046 ----- ----- ----- -0.225 RESID 21 (N): ----- -0.069 ----- ----- ----- -0.175 RESID 22 (H): ----- -0.543 ----- ----- ----- -0.675 RESID 23 (I): ----- -0.219 ----- ----- ----- 0.463 RESID 24 (T): ----- -0.138 ----- ----- ----- -0.697 RESID 25 (N): ----- 0.269 ----- ----- ----- -0.289 RESID 26 (A): ----- 0.150 ----- ----- ----- 0.047 RESID 27 (S): ----- 0.092 ----- ----- ----- -0.137 RESID 28 (Q): ----- 0.053 ----- ----- ----- 0.074 RESID 29 (F): ----- 0.127 ----- ----- ----- -0.071 RESID 30 (E): ----- 0.021 ----- ----- ----- 0.006 RESID 31 (R): ----- -0.844 ----- ----- ----- 0.369 RESID 32 (P): ----- -0.091 ----- ----- ----- ----- RESID 33 (S): ----- -0.002 ----- ----- ----- 0.516 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: 34 Average Difference: -0.098 +/- 0.350 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: 0.460 ppm Count: 28 Average Difference: -0.032 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.549 0.068 RESID 3 (P): HA 4.851 4.851 4.588 0.263 RESID 4 (P): HA 4.349 4.349 4.265 0.084 RESID 5 (G): H 8.816 8.816 8.610 0.206 RESID 6 (W): HA 5.209 5.209 4.966 0.243 RESID 6 (W): H 7.378 7.378 8.307 -0.929 RESID 7 (E): HA 4.804 4.804 4.746 0.058 RESID 7 (E): H 9.787 9.787 9.564 0.223 RESID 8 (K): HA 4.299 4.299 3.451 0.848 RESID 8 (K): H 8.985 8.985 7.923 1.062 RESID 9 (R): HA 4.395 4.395 4.374 0.021 RESID 9 (R): H 8.843 8.843 8.467 0.376 RESID 10 (M): HA 5.117 5.117 5.045 0.072 RESID 10 (M): H 7.979 7.979 8.137 -0.158 RESID 11 (F): HA 4.751 4.751 4.740 0.011 RESID 11 (F): H 9.175 9.175 9.383 -0.208 RESID 12 (R): HA 4.035 4.035 4.264 -0.229 RESID 12 (R): H 9.179 9.179 8.261 0.918 RESID 13 (S): HA 4.932 4.932 4.238 0.694 RESID 13 (S): H 8.657 8.657 8.361 0.296 RESID 14 (N): HA 4.933 4.933 4.869 0.064 RESID 14 (N): H 9.182 9.182 8.038 1.144 RESID 15 (G): H 8.416 8.416 8.621 -0.205 RESID 16 (T): HA 4.387 4.387 4.287 0.100 RESID 16 (T): H 8.126 8.126 8.705 -0.579 RESID 17 (V): HA 4.635 4.635 5.012 -0.377 RESID 17 (V): H 8.697 8.697 8.395 0.302 RESID 18 (Y): HA 4.791 4.791 4.915 -0.124 RESID 18 (Y): H 8.572 8.572 9.116 -0.544 RESID 19 (Y): HA 5.244 5.244 4.981 0.263 RESID 19 (Y): H 9.109 9.109 9.451 -0.342 RESID 20 (F): HA 5.592 5.592 5.281 0.311 RESID 20 (F): H 9.340 9.340 9.350 -0.010 RESID 21 (N): HA 4.412 4.412 4.671 -0.259 RESID 21 (N): H 8.152 8.152 8.318 -0.166 RESID 22 (H): HA 4.126 4.126 4.817 -0.691 RESID 22 (H): H 8.181 8.181 9.236 -1.055 RESID 23 (I): HA 3.834 3.834 4.154 -0.321 RESID 23 (I): H 8.321 8.321 7.781 0.540 RESID 24 (T): HA 4.093 4.093 4.175 -0.082 RESID 24 (T): H 7.386 7.386 8.571 -1.185 RESID 25 (N): HA 4.107 4.107 3.746 0.361 RESID 25 (N): H 8.077 8.077 8.496 -0.419 RESID 26 (A): HA 4.433 4.433 4.081 0.352 RESID 26 (A): H 7.130 7.130 7.107 0.023 RESID 27 (S): HA 6.045 6.045 5.740 0.305 RESID 27 (S): H 8.392 8.392 8.309 0.083 RESID 28 (Q): HA 4.952 4.952 4.993 -0.041 RESID 28 (Q): H 9.455 9.455 9.544 -0.089 RESID 29 (F): HA 4.850 4.850 4.652 0.198 RESID 29 (F): H 8.988 8.988 9.025 -0.038 RESID 30 (E): HA 4.338 4.338 4.284 0.054 RESID 30 (E): H 8.156 8.156 8.123 0.033 RESID 31 (R): HA 2.663 2.663 3.999 -1.336 RESID 31 (R): H 8.605 8.605 8.288 0.317 RESID 32 (P): HA 3.879 3.879 4.230 -0.351 RESID 33 (S): HA 4.289 4.289 4.117 0.172 RESID 33 (S): H 8.237 8.237 8.434 -0.197 N HA C CA CB H RESID 3 (P): ----- 0.263 ----- ----- ----- ----- RESID 4 (P): ----- 0.084 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.206 RESID 6 (W): ----- 0.243 ----- ----- ----- -0.929 RESID 7 (E): ----- 0.058 ----- ----- ----- 0.223 RESID 8 (K): ----- 0.848 ----- ----- ----- 1.062 RESID 9 (R): ----- 0.021 ----- ----- ----- 0.376 RESID 10 (M): ----- 0.072 ----- ----- ----- -0.158 RESID 11 (F): ----- 0.011 ----- ----- ----- -0.208 RESID 12 (R): ----- -0.229 ----- ----- ----- 0.918 RESID 13 (S): ----- 0.694 ----- ----- ----- 0.296 RESID 14 (N): ----- 0.064 ----- ----- ----- 1.144 RESID 15 (G): ----- ----- ----- ----- ----- -0.205 RESID 16 (T): ----- 0.100 ----- ----- ----- -0.579 RESID 17 (V): ----- -0.377 ----- ----- ----- 0.302 RESID 18 (Y): ----- -0.124 ----- ----- ----- -0.544 RESID 19 (Y): ----- 0.263 ----- ----- ----- -0.342 RESID 20 (F): ----- 0.311 ----- ----- ----- -0.010 RESID 21 (N): ----- -0.259 ----- ----- ----- -0.166 RESID 22 (H): ----- -0.691 ----- ----- ----- -1.055 RESID 23 (I): ----- -0.321 ----- ----- ----- 0.540 RESID 24 (T): ----- -0.082 ----- ----- ----- -1.185 RESID 25 (N): ----- 0.361 ----- ----- ----- -0.419 RESID 26 (A): ----- 0.352 ----- ----- ----- 0.023 RESID 27 (S): ----- 0.305 ----- ----- ----- 0.083 RESID 28 (Q): ----- -0.041 ----- ----- ----- -0.089 RESID 29 (F): ----- 0.198 ----- ----- ----- -0.038 RESID 30 (E): ----- 0.054 ----- ----- ----- 0.033 RESID 31 (R): ----- -1.336 ----- ----- ----- 0.317 RESID 32 (P): ----- -0.351 ----- ----- ----- ----- RESID 33 (S): ----- 0.172 ----- ----- ----- -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 34 Average Difference: -0.040 +/- 0.401 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: 0.554 ppm Count: 28 Average Difference: 0.021 +/- 0.563 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.595 0.022 RESID 3 (P): HA 4.851 4.851 4.624 0.227 RESID 4 (P): HA 4.349 4.349 4.327 0.022 RESID 5 (G): H 8.816 8.816 8.174 0.642 RESID 6 (W): HA 5.209 5.209 4.714 0.495 RESID 6 (W): H 7.378 7.378 7.871 -0.493 RESID 7 (E): HA 4.804 4.804 4.719 0.085 RESID 7 (E): H 9.787 9.787 9.109 0.678 RESID 8 (K): HA 4.299 4.299 3.128 1.171 RESID 8 (K): H 8.985 8.985 8.242 0.743 RESID 9 (R): HA 4.395 4.395 4.230 0.165 RESID 9 (R): H 8.843 8.843 8.612 0.231 RESID 10 (M): HA 5.117 5.117 5.030 0.087 RESID 10 (M): H 7.979 7.979 8.179 -0.200 RESID 11 (F): HA 4.751 4.751 4.752 -0.001 RESID 11 (F): H 9.175 9.175 9.330 -0.155 RESID 12 (R): HA 4.035 4.035 4.199 -0.164 RESID 12 (R): H 9.179 9.179 8.502 0.677 RESID 13 (S): HA 4.932 4.932 4.241 0.691 RESID 13 (S): H 8.657 8.657 8.847 -0.190 RESID 14 (N): HA 4.933 4.933 4.865 0.068 RESID 14 (N): H 9.182 9.182 7.817 1.365 RESID 15 (G): H 8.416 8.416 8.736 -0.320 RESID 16 (T): HA 4.387 4.387 4.330 0.057 RESID 16 (T): H 8.126 8.126 8.527 -0.401 RESID 17 (V): HA 4.635 4.635 5.019 -0.384 RESID 17 (V): H 8.697 8.697 8.527 0.170 RESID 18 (Y): HA 4.791 4.791 4.991 -0.200 RESID 18 (Y): H 8.572 8.572 8.968 -0.396 RESID 19 (Y): HA 5.244 5.244 5.231 0.013 RESID 19 (Y): H 9.109 9.109 9.335 -0.226 RESID 20 (F): HA 5.592 5.592 5.511 0.081 RESID 20 (F): H 9.340 9.340 9.559 -0.219 RESID 21 (N): HA 4.412 4.412 4.689 -0.277 RESID 21 (N): H 8.152 8.152 8.349 -0.197 RESID 22 (H): HA 4.126 4.126 4.853 -0.727 RESID 22 (H): H 8.181 8.181 8.608 -0.427 RESID 23 (I): HA 3.834 3.834 4.102 -0.268 RESID 23 (I): H 8.321 8.321 8.105 0.216 RESID 24 (T): HA 4.093 4.093 4.237 -0.144 RESID 24 (T): H 7.386 7.386 8.194 -0.808 RESID 25 (N): HA 4.107 4.107 4.142 -0.035 RESID 25 (N): H 8.077 8.077 8.511 -0.434 RESID 26 (A): HA 4.433 4.433 4.280 0.153 RESID 26 (A): H 7.130 7.130 7.130 -0.000 RESID 27 (S): HA 6.045 6.045 5.838 0.207 RESID 27 (S): H 8.392 8.392 8.452 -0.060 RESID 28 (Q): HA 4.952 4.952 4.829 0.123 RESID 28 (Q): H 9.455 9.455 9.424 0.031 RESID 29 (F): HA 4.850 4.850 4.765 0.085 RESID 29 (F): H 8.988 8.988 9.016 -0.028 RESID 30 (E): HA 4.338 4.338 4.191 0.147 RESID 30 (E): H 8.156 8.156 8.211 -0.055 RESID 31 (R): HA 2.663 2.663 3.758 -1.095 RESID 31 (R): H 8.605 8.605 8.303 0.302 RESID 32 (P): HA 3.879 3.879 3.919 -0.040 RESID 33 (S): HA 4.289 4.289 4.499 -0.210 RESID 33 (S): H 8.237 8.237 7.373 0.864 N HA C CA CB H RESID 3 (P): ----- 0.227 ----- ----- ----- ----- RESID 4 (P): ----- 0.022 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.642 RESID 6 (W): ----- 0.495 ----- ----- ----- -0.493 RESID 7 (E): ----- 0.085 ----- ----- ----- 0.678 RESID 8 (K): ----- 1.171 ----- ----- ----- 0.743 RESID 9 (R): ----- 0.165 ----- ----- ----- 0.231 RESID 10 (M): ----- 0.087 ----- ----- ----- -0.200 RESID 11 (F): ----- -0.001 ----- ----- ----- -0.155 RESID 12 (R): ----- -0.164 ----- ----- ----- 0.677 RESID 13 (S): ----- 0.691 ----- ----- ----- -0.190 RESID 14 (N): ----- 0.068 ----- ----- ----- 1.365 RESID 15 (G): ----- ----- ----- ----- ----- -0.320 RESID 16 (T): ----- 0.057 ----- ----- ----- -0.401 RESID 17 (V): ----- -0.384 ----- ----- ----- 0.170 RESID 18 (Y): ----- -0.200 ----- ----- ----- -0.396 RESID 19 (Y): ----- 0.013 ----- ----- ----- -0.226 RESID 20 (F): ----- 0.081 ----- ----- ----- -0.219 RESID 21 (N): ----- -0.277 ----- ----- ----- -0.197 RESID 22 (H): ----- -0.727 ----- ----- ----- -0.427 RESID 23 (I): ----- -0.268 ----- ----- ----- 0.216 RESID 24 (T): ----- -0.144 ----- ----- ----- -0.808 RESID 25 (N): ----- -0.035 ----- ----- ----- -0.434 RESID 26 (A): ----- 0.153 ----- ----- ----- -0.000 RESID 27 (S): ----- 0.207 ----- ----- ----- -0.060 RESID 28 (Q): ----- 0.123 ----- ----- ----- 0.031 RESID 29 (F): ----- 0.085 ----- ----- ----- -0.028 RESID 30 (E): ----- 0.147 ----- ----- ----- -0.055 RESID 31 (R): ----- -1.095 ----- ----- ----- 0.302 RESID 32 (P): ----- -0.040 ----- ----- ----- ----- RESID 33 (S): ----- -0.210 ----- ----- ----- 0.864 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 34 Average Difference: -0.051 +/- 0.390 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: 0.487 ppm Count: 28 Average Difference: -0.047 +/- 0.494 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.470 0.147 RESID 3 (P): HA 4.851 4.851 4.785 0.066 RESID 4 (P): HA 4.349 4.349 4.257 0.092 RESID 5 (G): H 8.816 8.816 8.377 0.439 RESID 6 (W): HA 5.209 5.209 4.707 0.502 RESID 6 (W): H 7.378 7.378 7.964 -0.586 RESID 7 (E): HA 4.804 4.804 4.719 0.085 RESID 7 (E): H 9.787 9.787 9.204 0.583 RESID 8 (K): HA 4.299 4.299 3.041 1.258 RESID 8 (K): H 8.985 8.985 8.227 0.758 RESID 9 (R): HA 4.395 4.395 4.169 0.226 RESID 9 (R): H 8.843 8.843 8.681 0.162 RESID 10 (M): HA 5.117 5.117 5.046 0.071 RESID 10 (M): H 7.979 7.979 8.127 -0.148 RESID 11 (F): HA 4.751 4.751 4.844 -0.093 RESID 11 (F): H 9.175 9.175 9.405 -0.230 RESID 12 (R): HA 4.035 4.035 4.156 -0.121 RESID 12 (R): H 9.179 9.179 8.437 0.742 RESID 13 (S): HA 4.932 4.932 4.236 0.696 RESID 13 (S): H 8.657 8.657 8.668 -0.011 RESID 14 (N): HA 4.933 4.933 4.865 0.068 RESID 14 (N): H 9.182 9.182 8.004 1.178 RESID 15 (G): H 8.416 8.416 8.648 -0.232 RESID 16 (T): HA 4.387 4.387 4.273 0.114 RESID 16 (T): H 8.126 8.126 8.688 -0.562 RESID 17 (V): HA 4.635 4.635 4.920 -0.285 RESID 17 (V): H 8.697 8.697 8.361 0.336 RESID 18 (Y): HA 4.791 4.791 5.324 -0.533 RESID 18 (Y): H 8.572 8.572 9.001 -0.429 RESID 19 (Y): HA 5.244 5.244 5.301 -0.057 RESID 19 (Y): H 9.109 9.109 9.307 -0.198 RESID 20 (F): HA 5.592 5.592 5.499 0.093 RESID 20 (F): H 9.340 9.340 9.612 -0.272 RESID 21 (N): HA 4.412 4.412 4.423 -0.011 RESID 21 (N): H 8.152 8.152 8.216 -0.064 RESID 22 (H): HA 4.126 4.126 4.744 -0.618 RESID 22 (H): H 8.181 8.181 8.791 -0.610 RESID 23 (I): HA 3.834 3.834 4.055 -0.221 RESID 23 (I): H 8.321 8.321 7.962 0.359 RESID 24 (T): HA 4.093 4.093 4.237 -0.144 RESID 24 (T): H 7.386 7.386 8.159 -0.773 RESID 25 (N): HA 4.107 4.107 3.875 0.232 RESID 25 (N): H 8.077 8.077 8.334 -0.257 RESID 26 (A): HA 4.433 4.433 4.270 0.163 RESID 26 (A): H 7.130 7.130 7.073 0.057 RESID 27 (S): HA 6.045 6.045 5.996 0.049 RESID 27 (S): H 8.392 8.392 8.532 -0.140 RESID 28 (Q): HA 4.952 4.952 5.022 -0.070 RESID 28 (Q): H 9.455 9.455 9.337 0.118 RESID 29 (F): HA 4.850 4.850 4.828 0.022 RESID 29 (F): H 8.988 8.988 8.936 0.052 RESID 30 (E): HA 4.338 4.338 4.404 -0.066 RESID 30 (E): H 8.156 8.156 8.150 0.006 RESID 31 (R): HA 2.663 2.663 3.590 -0.927 RESID 31 (R): H 8.605 8.605 8.226 0.379 RESID 32 (P): HA 3.879 3.879 4.086 -0.207 RESID 33 (S): HA 4.289 4.289 3.984 0.305 RESID 33 (S): H 8.237 8.237 8.664 -0.427 N HA C CA CB H RESID 3 (P): ----- 0.066 ----- ----- ----- ----- RESID 4 (P): ----- 0.092 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.439 RESID 6 (W): ----- 0.502 ----- ----- ----- -0.586 RESID 7 (E): ----- 0.085 ----- ----- ----- 0.583 RESID 8 (K): ----- 1.258 ----- ----- ----- 0.758 RESID 9 (R): ----- 0.226 ----- ----- ----- 0.162 RESID 10 (M): ----- 0.071 ----- ----- ----- -0.148 RESID 11 (F): ----- -0.093 ----- ----- ----- -0.230 RESID 12 (R): ----- -0.121 ----- ----- ----- 0.742 RESID 13 (S): ----- 0.696 ----- ----- ----- -0.011 RESID 14 (N): ----- 0.068 ----- ----- ----- 1.178 RESID 15 (G): ----- ----- ----- ----- ----- -0.232 RESID 16 (T): ----- 0.114 ----- ----- ----- -0.562 RESID 17 (V): ----- -0.285 ----- ----- ----- 0.336 RESID 18 (Y): ----- -0.533 ----- ----- ----- -0.429 RESID 19 (Y): ----- -0.057 ----- ----- ----- -0.198 RESID 20 (F): ----- 0.093 ----- ----- ----- -0.272 RESID 21 (N): ----- -0.011 ----- ----- ----- -0.064 RESID 22 (H): ----- -0.618 ----- ----- ----- -0.610 RESID 23 (I): ----- -0.221 ----- ----- ----- 0.359 RESID 24 (T): ----- -0.144 ----- ----- ----- -0.773 RESID 25 (N): ----- 0.232 ----- ----- ----- -0.257 RESID 26 (A): ----- 0.163 ----- ----- ----- 0.057 RESID 27 (S): ----- 0.049 ----- ----- ----- -0.140 RESID 28 (Q): ----- -0.070 ----- ----- ----- 0.118 RESID 29 (F): ----- 0.022 ----- ----- ----- 0.052 RESID 30 (E): ----- -0.066 ----- ----- ----- 0.006 RESID 31 (R): ----- -0.927 ----- ----- ----- 0.379 RESID 32 (P): ----- -0.207 ----- ----- ----- ----- RESID 33 (S): ----- 0.305 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 34 Average Difference: -0.073 +/- 0.390 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: 0.455 ppm Count: 28 Average Difference: -0.008 +/- 0.464 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.617 4.617 4.738 -0.121 RESID 3 (P): HA 4.851 4.851 4.711 0.140 RESID 4 (P): HA 4.349 4.349 4.257 0.092 RESID 5 (G): H 8.816 8.816 8.425 0.391 RESID 6 (W): HA 5.209 5.209 4.821 0.388 RESID 6 (W): H 7.378 7.378 7.963 -0.585 RESID 7 (E): HA 4.804 4.804 4.706 0.098 RESID 7 (E): H 9.787 9.787 9.179 0.608 RESID 8 (K): HA 4.299 4.299 3.022 1.277 RESID 8 (K): H 8.985 8.985 8.175 0.810 RESID 9 (R): HA 4.395 4.395 4.184 0.211 RESID 9 (R): H 8.843 8.843 8.701 0.142 RESID 10 (M): HA 5.117 5.117 5.048 0.069 RESID 10 (M): H 7.979 7.979 8.249 -0.270 RESID 11 (F): HA 4.751 4.751 4.772 -0.021 RESID 11 (F): H 9.175 9.175 9.374 -0.199 RESID 12 (R): HA 4.035 4.035 4.104 -0.069 RESID 12 (R): H 9.179 9.179 8.741 0.438 RESID 13 (S): HA 4.932 4.932 4.239 0.693 RESID 13 (S): H 8.657 8.657 8.623 0.034 RESID 14 (N): HA 4.933 4.933 4.871 0.062 RESID 14 (N): H 9.182 9.182 8.013 1.169 RESID 15 (G): H 8.416 8.416 8.680 -0.264 RESID 16 (T): HA 4.387 4.387 4.250 0.137 RESID 16 (T): H 8.126 8.126 8.682 -0.556 RESID 17 (V): HA 4.635 4.635 4.963 -0.328 RESID 17 (V): H 8.697 8.697 8.467 0.230 RESID 18 (Y): HA 4.791 4.791 5.065 -0.274 RESID 18 (Y): H 8.572 8.572 9.002 -0.430 RESID 19 (Y): HA 5.244 5.244 5.309 -0.065 RESID 19 (Y): H 9.109 9.109 9.254 -0.145 RESID 20 (F): HA 5.592 5.592 5.529 0.063 RESID 20 (F): H 9.340 9.340 9.641 -0.301 RESID 21 (N): HA 4.412 4.412 4.543 -0.131 RESID 21 (N): H 8.152 8.152 8.291 -0.139 RESID 22 (H): HA 4.126 4.126 4.706 -0.580 RESID 22 (H): H 8.181 8.181 8.797 -0.616 RESID 23 (I): HA 3.834 3.834 4.082 -0.248 RESID 23 (I): H 8.321 8.321 8.044 0.277 RESID 24 (T): HA 4.093 4.093 4.246 -0.153 RESID 24 (T): H 7.386 7.386 8.098 -0.712 RESID 25 (N): HA 4.107 4.107 3.902 0.205 RESID 25 (N): H 8.077 8.077 8.240 -0.163 RESID 26 (A): HA 4.433 4.433 4.208 0.225 RESID 26 (A): H 7.130 7.130 7.056 0.074 RESID 27 (S): HA 6.045 6.045 5.883 0.162 RESID 27 (S): H 8.392 8.392 8.491 -0.099 RESID 28 (Q): HA 4.952 4.952 4.910 0.042 RESID 28 (Q): H 9.455 9.455 9.316 0.139 RESID 29 (F): HA 4.850 4.850 4.724 0.126 RESID 29 (F): H 8.988 8.988 9.045 -0.057 RESID 30 (E): HA 4.338 4.338 4.204 0.134 RESID 30 (E): H 8.156 8.156 7.950 0.206 RESID 31 (R): HA 2.663 2.663 3.277 -0.614 RESID 31 (R): H 8.605 8.605 8.440 0.165 RESID 32 (P): HA 3.879 3.879 4.109 -0.230 RESID 33 (S): HA 4.289 4.289 4.322 -0.033 RESID 33 (S): H 8.237 8.237 7.819 0.418 N HA C CA CB H RESID 3 (P): ----- 0.140 ----- ----- ----- ----- RESID 4 (P): ----- 0.092 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.391 RESID 6 (W): ----- 0.388 ----- ----- ----- -0.585 RESID 7 (E): ----- 0.098 ----- ----- ----- 0.608 RESID 8 (K): ----- 1.277 ----- ----- ----- 0.810 RESID 9 (R): ----- 0.211 ----- ----- ----- 0.142 RESID 10 (M): ----- 0.069 ----- ----- ----- -0.270 RESID 11 (F): ----- -0.021 ----- ----- ----- -0.199 RESID 12 (R): ----- -0.069 ----- ----- ----- 0.438 RESID 13 (S): ----- 0.693 ----- ----- ----- 0.034 RESID 14 (N): ----- 0.062 ----- ----- ----- 1.169 RESID 15 (G): ----- ----- ----- ----- ----- -0.264 RESID 16 (T): ----- 0.137 ----- ----- ----- -0.556 RESID 17 (V): ----- -0.328 ----- ----- ----- 0.230 RESID 18 (Y): ----- -0.274 ----- ----- ----- -0.430 RESID 19 (Y): ----- -0.065 ----- ----- ----- -0.145 RESID 20 (F): ----- 0.063 ----- ----- ----- -0.301 RESID 21 (N): ----- -0.131 ----- ----- ----- -0.139 RESID 22 (H): ----- -0.580 ----- ----- ----- -0.616 RESID 23 (I): ----- -0.248 ----- ----- ----- 0.277 RESID 24 (T): ----- -0.153 ----- ----- ----- -0.712 RESID 25 (N): ----- 0.205 ----- ----- ----- -0.163 RESID 26 (A): ----- 0.225 ----- ----- ----- 0.074 RESID 27 (S): ----- 0.162 ----- ----- ----- -0.099 RESID 28 (Q): ----- 0.042 ----- ----- ----- 0.139 RESID 29 (F): ----- 0.126 ----- ----- ----- -0.057 RESID 30 (E): ----- 0.134 ----- ----- ----- 0.206 RESID 31 (R): ----- -0.614 ----- ----- ----- 0.165 RESID 32 (P): ----- -0.230 ----- ----- ----- ----- RESID 33 (S): ----- -0.033 ----- ----- ----- 0.418 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 34 Average Difference: -0.088 +/- 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: 0.432 ppm Count: 28 Average Difference: -0.020 +/- 0.440 ppm