For BMRB entry 25947: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.604 -0.017 RESID 2 (Y): H 8.713 8.713 7.981 0.732 RESID 3 (E): HA 4.377 4.377 4.423 -0.046 RESID 3 (E): H 8.321 8.321 8.653 -0.332 RESID 4 (I): HA 4.422 4.422 4.107 0.315 RESID 4 (I): H 8.284 8.284 8.026 0.258 RESID 5 (T): HA 4.388 4.388 4.223 0.165 RESID 5 (T): H 8.145 8.145 8.068 0.077 RESID 6 (T): HA 4.322 4.322 4.272 0.050 RESID 6 (T): H 8.197 8.197 7.891 0.306 RESID 7 (I): HA 4.905 4.905 3.872 1.033 RESID 7 (I): H 8.108 8.108 7.617 0.491 RESID 8 (H): HA 4.725 4.725 4.520 0.205 RESID 8 (H): H 8.626 8.626 8.002 0.624 RESID 9 (N): HA 4.677 4.677 4.350 0.327 RESID 9 (N): H 8.495 8.495 7.965 0.530 RESID 10 (L): HA 4.306 4.306 4.265 0.041 RESID 10 (L): H 8.336 8.336 7.556 0.780 RESID 11 (A): HA 4.283 4.283 4.271 0.012 RESID 11 (A): H 8.267 8.267 7.709 0.558 RESID 12 (R): HA 4.374 4.374 4.439 -0.065 RESID 12 (R): H 8.209 8.209 8.106 0.103 RESID 13 (K): HA 4.297 4.297 4.204 0.093 RESID 13 (K): H 8.361 8.361 8.216 0.145 RESID 14 (L): HA 4.351 4.351 4.046 0.305 RESID 14 (L): H 8.419 8.419 8.063 0.356 RESID 15 (T): HA 4.301 4.301 3.880 0.421 RESID 15 (T): H 8.145 8.145 7.691 0.454 RESID 16 (H): HA 4.730 4.730 4.635 0.095 RESID 16 (H): H 8.547 8.547 7.837 0.710 RESID 17 (R): HA 4.392 4.392 4.127 0.265 RESID 17 (R): H 8.495 8.495 8.327 0.168 RESID 18 (L): HA 4.418 4.418 4.349 0.069 RESID 18 (L): H 8.361 8.361 7.812 0.549 RESID 19 (A): HA 4.303 4.303 4.044 0.259 RESID 19 (A): H 8.369 8.369 7.326 1.043 RESID 20 (R): HA 4.279 4.279 4.136 0.143 RESID 20 (R): H 8.211 8.211 7.676 0.535 RESID 21 (R): HA 4.303 4.303 4.534 -0.231 RESID 21 (R): H 8.211 8.211 8.283 -0.072 RESID 22 (N): HA 4.675 4.675 4.851 -0.176 RESID 22 (N): H 8.568 8.568 8.438 0.130 RESID 23 (A): HA 4.309 4.309 4.537 -0.228 RESID 23 (A): H 8.396 8.396 8.813 -0.417 RESID 24 (G): H 8.390 8.390 7.846 0.544 RESID 25 (A): HA 4.301 4.301 4.795 -0.494 RESID 25 (A): H 8.147 8.147 8.270 -0.123 RESID 26 (T): HA 4.350 4.350 4.251 0.099 RESID 26 (T): H 8.278 8.278 8.071 0.207 RESID 27 (L): HA 4.378 4.378 4.376 0.002 RESID 27 (L): H 8.319 8.319 7.956 0.363 N HA C CA CB H RESID 3 (E): ----- -0.046 ----- ----- ----- -0.332 RESID 4 (I): ----- 0.315 ----- ----- ----- 0.258 RESID 5 (T): ----- 0.165 ----- ----- ----- 0.077 RESID 6 (T): ----- 0.050 ----- ----- ----- 0.306 RESID 7 (I): ----- 1.033 ----- ----- ----- 0.491 RESID 8 (H): ----- 0.205 ----- ----- ----- 0.624 RESID 9 (N): ----- 0.327 ----- ----- ----- 0.530 RESID 10 (L): ----- 0.041 ----- ----- ----- 0.780 RESID 11 (A): ----- 0.012 ----- ----- ----- 0.558 RESID 12 (R): ----- -0.065 ----- ----- ----- 0.103 RESID 13 (K): ----- 0.093 ----- ----- ----- 0.145 RESID 14 (L): ----- 0.305 ----- ----- ----- 0.356 RESID 15 (T): ----- 0.421 ----- ----- ----- 0.454 RESID 16 (H): ----- 0.095 ----- ----- ----- 0.710 RESID 17 (R): ----- 0.265 ----- ----- ----- 0.168 RESID 18 (L): ----- 0.069 ----- ----- ----- 0.549 RESID 19 (A): ----- 0.259 ----- ----- ----- 1.043 RESID 20 (R): ----- 0.143 ----- ----- ----- 0.535 RESID 21 (R): ----- -0.231 ----- ----- ----- -0.072 RESID 22 (N): ----- -0.176 ----- ----- ----- 0.130 RESID 23 (A): ----- -0.228 ----- ----- ----- -0.417 RESID 24 (G): ----- ----- ----- ----- ----- 0.544 RESID 25 (A): ----- -0.494 ----- ----- ----- -0.123 RESID 26 (T): ----- 0.099 ----- ----- ----- 0.207 RESID 27 (L): ----- 0.002 ----- ----- ----- 0.363 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 27 Average Difference: -0.098 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 26 Average Difference: -0.335 +/- 0.345 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.704 -0.117 RESID 2 (Y): H 8.713 8.713 8.154 0.559 RESID 3 (E): HA 4.377 4.377 4.374 0.003 RESID 3 (E): H 8.321 8.321 8.991 -0.670 RESID 4 (I): HA 4.422 4.422 4.115 0.307 RESID 4 (I): H 8.284 8.284 7.824 0.460 RESID 5 (T): HA 4.388 4.388 4.204 0.184 RESID 5 (T): H 8.145 8.145 7.822 0.323 RESID 6 (T): HA 4.322 4.322 4.415 -0.093 RESID 6 (T): H 8.197 8.197 7.498 0.699 RESID 7 (I): HA 4.905 4.905 3.771 1.134 RESID 7 (I): H 8.108 8.108 7.512 0.596 RESID 8 (H): HA 4.725 4.725 4.655 0.070 RESID 8 (H): H 8.626 8.626 8.186 0.440 RESID 9 (N): HA 4.677 4.677 4.942 -0.265 RESID 9 (N): H 8.495 8.495 7.928 0.567 RESID 10 (L): HA 4.306 4.306 4.144 0.162 RESID 10 (L): H 8.336 8.336 8.175 0.161 RESID 11 (A): HA 4.283 4.283 4.271 0.012 RESID 11 (A): H 8.267 8.267 7.684 0.583 RESID 12 (R): HA 4.374 4.374 4.272 0.102 RESID 12 (R): H 8.209 8.209 8.450 -0.241 RESID 13 (K): HA 4.297 4.297 4.174 0.123 RESID 13 (K): H 8.361 8.361 8.593 -0.232 RESID 14 (L): HA 4.351 4.351 4.057 0.294 RESID 14 (L): H 8.419 8.419 7.963 0.456 RESID 15 (T): HA 4.301 4.301 3.933 0.368 RESID 15 (T): H 8.145 8.145 8.004 0.141 RESID 16 (H): HA 4.730 4.730 4.636 0.094 RESID 16 (H): H 8.547 8.547 8.087 0.460 RESID 17 (R): HA 4.392 4.392 4.092 0.300 RESID 17 (R): H 8.495 8.495 8.180 0.315 RESID 18 (L): HA 4.418 4.418 4.145 0.273 RESID 18 (L): H 8.361 8.361 7.633 0.728 RESID 19 (A): HA 4.303 4.303 4.461 -0.158 RESID 19 (A): H 8.369 8.369 8.276 0.093 RESID 20 (R): HA 4.279 4.279 4.323 -0.044 RESID 20 (R): H 8.211 8.211 7.643 0.568 RESID 21 (R): HA 4.303 4.303 4.094 0.209 RESID 21 (R): H 8.211 8.211 8.372 -0.161 RESID 22 (N): HA 4.675 4.675 4.760 -0.085 RESID 22 (N): H 8.568 8.568 7.933 0.635 RESID 23 (A): HA 4.309 4.309 4.406 -0.097 RESID 23 (A): H 8.396 8.396 7.921 0.475 RESID 24 (G): H 8.390 8.390 8.776 -0.386 RESID 25 (A): HA 4.301 4.301 4.802 -0.501 RESID 25 (A): H 8.147 8.147 7.763 0.384 RESID 26 (T): HA 4.350 4.350 4.331 0.019 RESID 26 (T): H 8.278 8.278 8.397 -0.119 RESID 27 (L): HA 4.378 4.378 4.247 0.131 RESID 27 (L): H 8.319 8.319 8.326 -0.007 N HA C CA CB H RESID 3 (E): ----- 0.003 ----- ----- ----- -0.670 RESID 4 (I): ----- 0.307 ----- ----- ----- 0.460 RESID 5 (T): ----- 0.184 ----- ----- ----- 0.323 RESID 6 (T): ----- -0.093 ----- ----- ----- 0.699 RESID 7 (I): ----- 1.134 ----- ----- ----- 0.596 RESID 8 (H): ----- 0.070 ----- ----- ----- 0.440 RESID 9 (N): ----- -0.265 ----- ----- ----- 0.567 RESID 10 (L): ----- 0.162 ----- ----- ----- 0.161 RESID 11 (A): ----- 0.012 ----- ----- ----- 0.583 RESID 12 (R): ----- 0.102 ----- ----- ----- -0.241 RESID 13 (K): ----- 0.123 ----- ----- ----- -0.232 RESID 14 (L): ----- 0.294 ----- ----- ----- 0.456 RESID 15 (T): ----- 0.368 ----- ----- ----- 0.141 RESID 16 (H): ----- 0.094 ----- ----- ----- 0.460 RESID 17 (R): ----- 0.300 ----- ----- ----- 0.315 RESID 18 (L): ----- 0.273 ----- ----- ----- 0.728 RESID 19 (A): ----- -0.158 ----- ----- ----- 0.093 RESID 20 (R): ----- -0.044 ----- ----- ----- 0.568 RESID 21 (R): ----- 0.209 ----- ----- ----- -0.161 RESID 22 (N): ----- -0.085 ----- ----- ----- 0.635 RESID 23 (A): ----- -0.097 ----- ----- ----- 0.475 RESID 24 (G): ----- ----- ----- ----- ----- -0.386 RESID 25 (A): ----- -0.501 ----- ----- ----- 0.384 RESID 26 (T): ----- 0.019 ----- ----- ----- -0.119 RESID 27 (L): ----- 0.131 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 27 Average Difference: -0.088 +/- 0.285 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: 0.451 ppm Count: 26 Average Difference: -0.263 +/- 0.374 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.559 0.028 RESID 2 (Y): H 8.713 8.713 8.646 0.067 RESID 3 (E): HA 4.377 4.377 4.479 -0.102 RESID 3 (E): H 8.321 8.321 8.609 -0.288 RESID 4 (I): HA 4.422 4.422 3.967 0.455 RESID 4 (I): H 8.284 8.284 7.543 0.741 RESID 5 (T): HA 4.388 4.388 4.151 0.237 RESID 5 (T): H 8.145 8.145 8.232 -0.087 RESID 6 (T): HA 4.322 4.322 4.399 -0.077 RESID 6 (T): H 8.197 8.197 7.724 0.473 RESID 7 (I): HA 4.905 4.905 3.719 1.186 RESID 7 (I): H 8.108 8.108 7.466 0.642 RESID 8 (H): HA 4.725 4.725 4.555 0.170 RESID 8 (H): H 8.626 8.626 8.027 0.599 RESID 9 (N): HA 4.677 4.677 4.772 -0.095 RESID 9 (N): H 8.495 8.495 8.342 0.153 RESID 10 (L): HA 4.306 4.306 4.198 0.108 RESID 10 (L): H 8.336 8.336 7.364 0.972 RESID 11 (A): HA 4.283 4.283 4.220 0.063 RESID 11 (A): H 8.267 8.267 7.951 0.316 RESID 12 (R): HA 4.374 4.374 4.285 0.089 RESID 12 (R): H 8.209 8.209 8.589 -0.380 RESID 13 (K): HA 4.297 4.297 4.071 0.226 RESID 13 (K): H 8.361 8.361 8.526 -0.165 RESID 14 (L): HA 4.351 4.351 4.171 0.180 RESID 14 (L): H 8.419 8.419 7.784 0.635 RESID 15 (T): HA 4.301 4.301 3.973 0.328 RESID 15 (T): H 8.145 8.145 8.058 0.087 RESID 16 (H): HA 4.730 4.730 4.645 0.085 RESID 16 (H): H 8.547 8.547 7.995 0.552 RESID 17 (R): HA 4.392 4.392 4.181 0.211 RESID 17 (R): H 8.495 8.495 8.116 0.379 RESID 18 (L): HA 4.418 4.418 4.483 -0.065 RESID 18 (L): H 8.361 8.361 7.864 0.497 RESID 19 (A): HA 4.303 4.303 4.547 -0.244 RESID 19 (A): H 8.369 8.369 8.474 -0.105 RESID 20 (R): HA 4.279 4.279 4.329 -0.050 RESID 20 (R): H 8.211 8.211 7.833 0.378 RESID 21 (R): HA 4.303 4.303 4.609 -0.306 RESID 21 (R): H 8.211 8.211 8.433 -0.222 RESID 22 (N): HA 4.675 4.675 4.535 0.140 RESID 22 (N): H 8.568 8.568 8.232 0.336 RESID 23 (A): HA 4.309 4.309 4.596 -0.287 RESID 23 (A): H 8.396 8.396 7.568 0.828 RESID 24 (G): H 8.390 8.390 8.873 -0.483 RESID 25 (A): HA 4.301 4.301 4.767 -0.466 RESID 25 (A): H 8.147 8.147 7.973 0.174 RESID 26 (T): HA 4.350 4.350 4.142 0.208 RESID 26 (T): H 8.278 8.278 7.868 0.410 RESID 27 (L): HA 4.378 4.378 4.565 -0.187 RESID 27 (L): H 8.319 8.319 8.264 0.055 N HA C CA CB H RESID 3 (E): ----- -0.102 ----- ----- ----- -0.288 RESID 4 (I): ----- 0.455 ----- ----- ----- 0.741 RESID 5 (T): ----- 0.237 ----- ----- ----- -0.087 RESID 6 (T): ----- -0.077 ----- ----- ----- 0.473 RESID 7 (I): ----- 1.186 ----- ----- ----- 0.642 RESID 8 (H): ----- 0.170 ----- ----- ----- 0.599 RESID 9 (N): ----- -0.095 ----- ----- ----- 0.153 RESID 10 (L): ----- 0.108 ----- ----- ----- 0.972 RESID 11 (A): ----- 0.063 ----- ----- ----- 0.316 RESID 12 (R): ----- 0.089 ----- ----- ----- -0.380 RESID 13 (K): ----- 0.226 ----- ----- ----- -0.165 RESID 14 (L): ----- 0.180 ----- ----- ----- 0.635 RESID 15 (T): ----- 0.328 ----- ----- ----- 0.087 RESID 16 (H): ----- 0.085 ----- ----- ----- 0.552 RESID 17 (R): ----- 0.211 ----- ----- ----- 0.379 RESID 18 (L): ----- -0.065 ----- ----- ----- 0.497 RESID 19 (A): ----- -0.244 ----- ----- ----- -0.105 RESID 20 (R): ----- -0.050 ----- ----- ----- 0.378 RESID 21 (R): ----- -0.306 ----- ----- ----- -0.222 RESID 22 (N): ----- 0.140 ----- ----- ----- 0.336 RESID 23 (A): ----- -0.287 ----- ----- ----- 0.828 RESID 24 (G): ----- ----- ----- ----- ----- -0.483 RESID 25 (A): ----- -0.466 ----- ----- ----- 0.174 RESID 26 (T): ----- 0.208 ----- ----- ----- 0.410 RESID 27 (L): ----- -0.187 ----- ----- ----- 0.055 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 27 Average Difference: -0.074 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 26 Average Difference: -0.252 +/- 0.388 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.581 0.006 RESID 2 (Y): H 8.713 8.713 8.178 0.535 RESID 3 (E): HA 4.377 4.377 4.599 -0.222 RESID 3 (E): H 8.321 8.321 8.789 -0.468 RESID 4 (I): HA 4.422 4.422 4.054 0.368 RESID 4 (I): H 8.284 8.284 7.848 0.436 RESID 5 (T): HA 4.388 4.388 4.304 0.084 RESID 5 (T): H 8.145 8.145 7.796 0.349 RESID 6 (T): HA 4.322 4.322 4.453 -0.131 RESID 6 (T): H 8.197 8.197 7.793 0.404 RESID 7 (I): HA 4.905 4.905 3.706 1.199 RESID 7 (I): H 8.108 8.108 7.484 0.624 RESID 8 (H): HA 4.725 4.725 4.638 0.087 RESID 8 (H): H 8.626 8.626 7.987 0.639 RESID 9 (N): HA 4.677 4.677 4.981 -0.304 RESID 9 (N): H 8.495 8.495 7.901 0.594 RESID 10 (L): HA 4.306 4.306 4.176 0.130 RESID 10 (L): H 8.336 8.336 7.935 0.401 RESID 11 (A): HA 4.283 4.283 4.194 0.089 RESID 11 (A): H 8.267 8.267 7.767 0.500 RESID 12 (R): HA 4.374 4.374 4.250 0.124 RESID 12 (R): H 8.209 8.209 8.389 -0.180 RESID 13 (K): HA 4.297 4.297 4.413 -0.116 RESID 13 (K): H 8.361 8.361 8.047 0.314 RESID 14 (L): HA 4.351 4.351 4.131 0.220 RESID 14 (L): H 8.419 8.419 8.109 0.310 RESID 15 (T): HA 4.301 4.301 4.137 0.164 RESID 15 (T): H 8.145 8.145 8.258 -0.113 RESID 16 (H): HA 4.730 4.730 4.507 0.223 RESID 16 (H): H 8.547 8.547 7.775 0.772 RESID 17 (R): HA 4.392 4.392 4.189 0.203 RESID 17 (R): H 8.495 8.495 8.285 0.210 RESID 18 (L): HA 4.418 4.418 4.338 0.080 RESID 18 (L): H 8.361 8.361 7.597 0.764 RESID 19 (A): HA 4.303 4.303 4.646 -0.343 RESID 19 (A): H 8.369 8.369 7.758 0.611 RESID 20 (R): HA 4.279 4.279 3.877 0.402 RESID 20 (R): H 8.211 8.211 8.144 0.067 RESID 21 (R): HA 4.303 4.303 4.386 -0.083 RESID 21 (R): H 8.211 8.211 8.111 0.100 RESID 22 (N): HA 4.675 4.675 4.629 0.046 RESID 22 (N): H 8.568 8.568 7.921 0.647 RESID 23 (A): HA 4.309 4.309 4.615 -0.306 RESID 23 (A): H 8.396 8.396 8.133 0.263 RESID 24 (G): H 8.390 8.390 8.455 -0.065 RESID 25 (A): HA 4.301 4.301 4.697 -0.396 RESID 25 (A): H 8.147 8.147 7.660 0.487 RESID 26 (T): HA 4.350 4.350 4.070 0.280 RESID 26 (T): H 8.278 8.278 8.210 0.068 RESID 27 (L): HA 4.378 4.378 4.160 0.218 RESID 27 (L): H 8.319 8.319 8.282 0.037 N HA C CA CB H RESID 3 (E): ----- -0.222 ----- ----- ----- -0.468 RESID 4 (I): ----- 0.368 ----- ----- ----- 0.436 RESID 5 (T): ----- 0.084 ----- ----- ----- 0.349 RESID 6 (T): ----- -0.131 ----- ----- ----- 0.404 RESID 7 (I): ----- 1.199 ----- ----- ----- 0.624 RESID 8 (H): ----- 0.087 ----- ----- ----- 0.639 RESID 9 (N): ----- -0.304 ----- ----- ----- 0.594 RESID 10 (L): ----- 0.130 ----- ----- ----- 0.401 RESID 11 (A): ----- 0.089 ----- ----- ----- 0.500 RESID 12 (R): ----- 0.124 ----- ----- ----- -0.180 RESID 13 (K): ----- -0.116 ----- ----- ----- 0.314 RESID 14 (L): ----- 0.220 ----- ----- ----- 0.310 RESID 15 (T): ----- 0.164 ----- ----- ----- -0.113 RESID 16 (H): ----- 0.223 ----- ----- ----- 0.772 RESID 17 (R): ----- 0.203 ----- ----- ----- 0.210 RESID 18 (L): ----- 0.080 ----- ----- ----- 0.764 RESID 19 (A): ----- -0.343 ----- ----- ----- 0.611 RESID 20 (R): ----- 0.402 ----- ----- ----- 0.067 RESID 21 (R): ----- -0.083 ----- ----- ----- 0.100 RESID 22 (N): ----- 0.046 ----- ----- ----- 0.647 RESID 23 (A): ----- -0.306 ----- ----- ----- 0.263 RESID 24 (G): ----- ----- ----- ----- ----- -0.065 RESID 25 (A): ----- -0.396 ----- ----- ----- 0.487 RESID 26 (T): ----- 0.280 ----- ----- ----- 0.068 RESID 27 (L): ----- 0.218 ----- ----- ----- 0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 27 Average Difference: -0.068 +/- 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: 0.444 ppm Count: 26 Average Difference: -0.319 +/- 0.315 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.628 -0.041 RESID 2 (Y): H 8.713 8.713 8.108 0.605 RESID 3 (E): HA 4.377 4.377 4.354 0.023 RESID 3 (E): H 8.321 8.321 8.385 -0.064 RESID 4 (I): HA 4.422 4.422 4.009 0.413 RESID 4 (I): H 8.284 8.284 7.665 0.619 RESID 5 (T): HA 4.388 4.388 4.236 0.152 RESID 5 (T): H 8.145 8.145 8.306 -0.161 RESID 6 (T): HA 4.322 4.322 4.399 -0.077 RESID 6 (T): H 8.197 8.197 7.780 0.417 RESID 7 (I): HA 4.905 4.905 3.771 1.134 RESID 7 (I): H 8.108 8.108 7.573 0.535 RESID 8 (H): HA 4.725 4.725 4.640 0.085 RESID 8 (H): H 8.626 8.626 8.187 0.439 RESID 9 (N): HA 4.677 4.677 4.787 -0.110 RESID 9 (N): H 8.495 8.495 8.177 0.318 RESID 10 (L): HA 4.306 4.306 4.094 0.212 RESID 10 (L): H 8.336 8.336 7.724 0.612 RESID 11 (A): HA 4.283 4.283 4.288 -0.005 RESID 11 (A): H 8.267 8.267 8.150 0.117 RESID 12 (R): HA 4.374 4.374 4.471 -0.097 RESID 12 (R): H 8.209 8.209 7.974 0.235 RESID 13 (K): HA 4.297 4.297 4.414 -0.117 RESID 13 (K): H 8.361 8.361 8.267 0.094 RESID 14 (L): HA 4.351 4.351 4.137 0.214 RESID 14 (L): H 8.419 8.419 8.099 0.320 RESID 15 (T): HA 4.301 4.301 4.070 0.231 RESID 15 (T): H 8.145 8.145 8.150 -0.005 RESID 16 (H): HA 4.730 4.730 4.519 0.211 RESID 16 (H): H 8.547 8.547 7.510 1.037 RESID 17 (R): HA 4.392 4.392 4.154 0.238 RESID 17 (R): H 8.495 8.495 8.087 0.408 RESID 18 (L): HA 4.418 4.418 4.267 0.151 RESID 18 (L): H 8.361 8.361 7.652 0.709 RESID 19 (A): HA 4.303 4.303 4.625 -0.322 RESID 19 (A): H 8.369 8.369 7.306 1.063 RESID 20 (R): HA 4.279 4.279 4.214 0.065 RESID 20 (R): H 8.211 8.211 7.622 0.589 RESID 21 (R): HA 4.303 4.303 4.196 0.107 RESID 21 (R): H 8.211 8.211 8.167 0.044 RESID 22 (N): HA 4.675 4.675 4.544 0.131 RESID 22 (N): H 8.568 8.568 8.184 0.384 RESID 23 (A): HA 4.309 4.309 4.575 -0.266 RESID 23 (A): H 8.396 8.396 7.655 0.741 RESID 24 (G): H 8.390 8.390 8.428 -0.038 RESID 25 (A): HA 4.301 4.301 4.659 -0.358 RESID 25 (A): H 8.147 8.147 7.992 0.155 RESID 26 (T): HA 4.350 4.350 4.261 0.089 RESID 26 (T): H 8.278 8.278 8.302 -0.024 RESID 27 (L): HA 4.378 4.378 4.253 0.125 RESID 27 (L): H 8.319 8.319 8.292 0.027 N HA C CA CB H RESID 3 (E): ----- 0.023 ----- ----- ----- -0.064 RESID 4 (I): ----- 0.413 ----- ----- ----- 0.619 RESID 5 (T): ----- 0.152 ----- ----- ----- -0.161 RESID 6 (T): ----- -0.077 ----- ----- ----- 0.417 RESID 7 (I): ----- 1.134 ----- ----- ----- 0.535 RESID 8 (H): ----- 0.085 ----- ----- ----- 0.439 RESID 9 (N): ----- -0.110 ----- ----- ----- 0.318 RESID 10 (L): ----- 0.212 ----- ----- ----- 0.612 RESID 11 (A): ----- -0.005 ----- ----- ----- 0.117 RESID 12 (R): ----- -0.097 ----- ----- ----- 0.235 RESID 13 (K): ----- -0.117 ----- ----- ----- 0.094 RESID 14 (L): ----- 0.214 ----- ----- ----- 0.320 RESID 15 (T): ----- 0.231 ----- ----- ----- -0.005 RESID 16 (H): ----- 0.211 ----- ----- ----- 1.037 RESID 17 (R): ----- 0.238 ----- ----- ----- 0.408 RESID 18 (L): ----- 0.151 ----- ----- ----- 0.709 RESID 19 (A): ----- -0.322 ----- ----- ----- 1.063 RESID 20 (R): ----- 0.065 ----- ----- ----- 0.589 RESID 21 (R): ----- 0.107 ----- ----- ----- 0.044 RESID 22 (N): ----- 0.131 ----- ----- ----- 0.384 RESID 23 (A): ----- -0.266 ----- ----- ----- 0.741 RESID 24 (G): ----- ----- ----- ----- ----- -0.038 RESID 25 (A): ----- -0.358 ----- ----- ----- 0.155 RESID 26 (T): ----- 0.089 ----- ----- ----- -0.024 RESID 27 (L): ----- 0.125 ----- ----- ----- 0.027 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 27 Average Difference: -0.075 +/- 0.279 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: 0.482 ppm Count: 26 Average Difference: -0.353 +/- 0.334 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.692 -0.105 RESID 2 (Y): H 8.713 8.713 8.292 0.421 RESID 3 (E): HA 4.377 4.377 4.389 -0.012 RESID 3 (E): H 8.321 8.321 8.811 -0.490 RESID 4 (I): HA 4.422 4.422 4.135 0.287 RESID 4 (I): H 8.284 8.284 8.008 0.276 RESID 5 (T): HA 4.388 4.388 4.195 0.193 RESID 5 (T): H 8.145 8.145 8.227 -0.082 RESID 6 (T): HA 4.322 4.322 4.268 0.054 RESID 6 (T): H 8.197 8.197 7.609 0.588 RESID 7 (I): HA 4.905 4.905 3.785 1.120 RESID 7 (I): H 8.108 8.108 7.649 0.459 RESID 8 (H): HA 4.725 4.725 4.459 0.266 RESID 8 (H): H 8.626 8.626 7.892 0.734 RESID 9 (N): HA 4.677 4.677 4.533 0.144 RESID 9 (N): H 8.495 8.495 8.004 0.491 RESID 10 (L): HA 4.306 4.306 4.466 -0.160 RESID 10 (L): H 8.336 8.336 7.292 1.044 RESID 11 (A): HA 4.283 4.283 4.519 -0.236 RESID 11 (A): H 8.267 8.267 7.361 0.906 RESID 12 (R): HA 4.374 4.374 4.237 0.137 RESID 12 (R): H 8.209 8.209 8.025 0.184 RESID 13 (K): HA 4.297 4.297 4.344 -0.047 RESID 13 (K): H 8.361 8.361 8.081 0.280 RESID 14 (L): HA 4.351 4.351 4.013 0.338 RESID 14 (L): H 8.419 8.419 8.149 0.270 RESID 15 (T): HA 4.301 4.301 3.959 0.342 RESID 15 (T): H 8.145 8.145 8.017 0.128 RESID 16 (H): HA 4.730 4.730 4.496 0.234 RESID 16 (H): H 8.547 8.547 7.801 0.746 RESID 17 (R): HA 4.392 4.392 4.301 0.091 RESID 17 (R): H 8.495 8.495 8.161 0.334 RESID 18 (L): HA 4.418 4.418 4.464 -0.046 RESID 18 (L): H 8.361 8.361 7.779 0.582 RESID 19 (A): HA 4.303 4.303 4.608 -0.305 RESID 19 (A): H 8.369 8.369 8.111 0.258 RESID 20 (R): HA 4.279 4.279 4.371 -0.092 RESID 20 (R): H 8.211 8.211 8.531 -0.320 RESID 21 (R): HA 4.303 4.303 4.464 -0.161 RESID 21 (R): H 8.211 8.211 8.107 0.104 RESID 22 (N): HA 4.675 4.675 4.579 0.096 RESID 22 (N): H 8.568 8.568 8.264 0.304 RESID 23 (A): HA 4.309 4.309 4.387 -0.078 RESID 23 (A): H 8.396 8.396 8.389 0.007 RESID 24 (G): H 8.390 8.390 8.502 -0.112 RESID 25 (A): HA 4.301 4.301 4.244 0.057 RESID 25 (A): H 8.147 8.147 8.167 -0.020 RESID 26 (T): HA 4.350 4.350 4.113 0.237 RESID 26 (T): H 8.278 8.278 7.899 0.379 RESID 27 (L): HA 4.378 4.378 4.523 -0.145 RESID 27 (L): H 8.319 8.319 8.073 0.246 N HA C CA CB H RESID 3 (E): ----- -0.012 ----- ----- ----- -0.490 RESID 4 (I): ----- 0.287 ----- ----- ----- 0.276 RESID 5 (T): ----- 0.193 ----- ----- ----- -0.082 RESID 6 (T): ----- 0.054 ----- ----- ----- 0.588 RESID 7 (I): ----- 1.120 ----- ----- ----- 0.459 RESID 8 (H): ----- 0.266 ----- ----- ----- 0.734 RESID 9 (N): ----- 0.144 ----- ----- ----- 0.491 RESID 10 (L): ----- -0.160 ----- ----- ----- 1.044 RESID 11 (A): ----- -0.236 ----- ----- ----- 0.906 RESID 12 (R): ----- 0.137 ----- ----- ----- 0.184 RESID 13 (K): ----- -0.047 ----- ----- ----- 0.280 RESID 14 (L): ----- 0.338 ----- ----- ----- 0.270 RESID 15 (T): ----- 0.342 ----- ----- ----- 0.128 RESID 16 (H): ----- 0.234 ----- ----- ----- 0.746 RESID 17 (R): ----- 0.091 ----- ----- ----- 0.334 RESID 18 (L): ----- -0.046 ----- ----- ----- 0.582 RESID 19 (A): ----- -0.305 ----- ----- ----- 0.258 RESID 20 (R): ----- -0.092 ----- ----- ----- -0.320 RESID 21 (R): ----- -0.161 ----- ----- ----- 0.104 RESID 22 (N): ----- 0.096 ----- ----- ----- 0.304 RESID 23 (A): ----- -0.078 ----- ----- ----- 0.007 RESID 24 (G): ----- ----- ----- ----- ----- -0.112 RESID 25 (A): ----- 0.057 ----- ----- ----- -0.020 RESID 26 (T): ----- 0.237 ----- ----- ----- 0.379 RESID 27 (L): ----- -0.145 ----- ----- ----- 0.246 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: 27 Average Difference: -0.094 +/- 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: 0.458 ppm Count: 26 Average Difference: -0.297 +/- 0.355 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.678 -0.091 RESID 2 (Y): H 8.713 8.713 8.606 0.107 RESID 3 (E): HA 4.377 4.377 4.398 -0.021 RESID 3 (E): H 8.321 8.321 8.410 -0.089 RESID 4 (I): HA 4.422 4.422 3.871 0.551 RESID 4 (I): H 8.284 8.284 7.887 0.397 RESID 5 (T): HA 4.388 4.388 4.085 0.303 RESID 5 (T): H 8.145 8.145 8.172 -0.027 RESID 6 (T): HA 4.322 4.322 4.382 -0.060 RESID 6 (T): H 8.197 8.197 7.818 0.379 RESID 7 (I): HA 4.905 4.905 3.701 1.204 RESID 7 (I): H 8.108 8.108 7.572 0.536 RESID 8 (H): HA 4.725 4.725 4.566 0.159 RESID 8 (H): H 8.626 8.626 8.297 0.329 RESID 9 (N): HA 4.677 4.677 4.541 0.136 RESID 9 (N): H 8.495 8.495 8.273 0.222 RESID 10 (L): HA 4.306 4.306 4.265 0.041 RESID 10 (L): H 8.336 8.336 7.961 0.375 RESID 11 (A): HA 4.283 4.283 4.286 -0.003 RESID 11 (A): H 8.267 8.267 7.156 1.111 RESID 12 (R): HA 4.374 4.374 4.244 0.130 RESID 12 (R): H 8.209 8.209 8.487 -0.278 RESID 13 (K): HA 4.297 4.297 4.058 0.239 RESID 13 (K): H 8.361 8.361 8.172 0.189 RESID 14 (L): HA 4.351 4.351 4.060 0.291 RESID 14 (L): H 8.419 8.419 7.862 0.557 RESID 15 (T): HA 4.301 4.301 3.942 0.359 RESID 15 (T): H 8.145 8.145 7.671 0.474 RESID 16 (H): HA 4.730 4.730 4.599 0.131 RESID 16 (H): H 8.547 8.547 8.007 0.540 RESID 17 (R): HA 4.392 4.392 4.159 0.233 RESID 17 (R): H 8.495 8.495 8.175 0.320 RESID 18 (L): HA 4.418 4.418 4.474 -0.056 RESID 18 (L): H 8.361 8.361 7.934 0.427 RESID 19 (A): HA 4.303 4.303 4.495 -0.192 RESID 19 (A): H 8.369 8.369 8.748 -0.379 RESID 20 (R): HA 4.279 4.279 4.465 -0.186 RESID 20 (R): H 8.211 8.211 7.722 0.489 RESID 21 (R): HA 4.303 4.303 4.181 0.122 RESID 21 (R): H 8.211 8.211 8.059 0.152 RESID 22 (N): HA 4.675 4.675 4.644 0.031 RESID 22 (N): H 8.568 8.568 8.232 0.336 RESID 23 (A): HA 4.309 4.309 4.400 -0.091 RESID 23 (A): H 8.396 8.396 8.201 0.195 RESID 24 (G): H 8.390 8.390 8.100 0.290 RESID 25 (A): HA 4.301 4.301 4.548 -0.247 RESID 25 (A): H 8.147 8.147 8.070 0.077 RESID 26 (T): HA 4.350 4.350 4.210 0.140 RESID 26 (T): H 8.278 8.278 8.127 0.151 RESID 27 (L): HA 4.378 4.378 4.550 -0.172 RESID 27 (L): H 8.319 8.319 8.267 0.052 N HA C CA CB H RESID 3 (E): ----- -0.021 ----- ----- ----- -0.089 RESID 4 (I): ----- 0.551 ----- ----- ----- 0.397 RESID 5 (T): ----- 0.303 ----- ----- ----- -0.027 RESID 6 (T): ----- -0.060 ----- ----- ----- 0.379 RESID 7 (I): ----- 1.204 ----- ----- ----- 0.536 RESID 8 (H): ----- 0.159 ----- ----- ----- 0.329 RESID 9 (N): ----- 0.136 ----- ----- ----- 0.222 RESID 10 (L): ----- 0.041 ----- ----- ----- 0.375 RESID 11 (A): ----- -0.003 ----- ----- ----- 1.111 RESID 12 (R): ----- 0.130 ----- ----- ----- -0.278 RESID 13 (K): ----- 0.239 ----- ----- ----- 0.189 RESID 14 (L): ----- 0.291 ----- ----- ----- 0.557 RESID 15 (T): ----- 0.359 ----- ----- ----- 0.474 RESID 16 (H): ----- 0.131 ----- ----- ----- 0.540 RESID 17 (R): ----- 0.233 ----- ----- ----- 0.320 RESID 18 (L): ----- -0.056 ----- ----- ----- 0.427 RESID 19 (A): ----- -0.192 ----- ----- ----- -0.379 RESID 20 (R): ----- -0.186 ----- ----- ----- 0.489 RESID 21 (R): ----- 0.122 ----- ----- ----- 0.152 RESID 22 (N): ----- 0.031 ----- ----- ----- 0.336 RESID 23 (A): ----- -0.091 ----- ----- ----- 0.195 RESID 24 (G): ----- ----- ----- ----- ----- 0.290 RESID 25 (A): ----- -0.247 ----- ----- ----- 0.077 RESID 26 (T): ----- 0.140 ----- ----- ----- 0.151 RESID 27 (L): ----- -0.172 ----- ----- ----- 0.052 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 27 Average Difference: -0.120 +/- 0.286 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: 0.394 ppm Count: 26 Average Difference: -0.267 +/- 0.296 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.702 -0.115 RESID 2 (Y): H 8.713 8.713 8.459 0.254 RESID 3 (E): HA 4.377 4.377 4.437 -0.060 RESID 3 (E): H 8.321 8.321 8.661 -0.340 RESID 4 (I): HA 4.422 4.422 3.951 0.471 RESID 4 (I): H 8.284 8.284 7.989 0.295 RESID 5 (T): HA 4.388 4.388 4.242 0.146 RESID 5 (T): H 8.145 8.145 8.195 -0.050 RESID 6 (T): HA 4.322 4.322 4.256 0.066 RESID 6 (T): H 8.197 8.197 7.836 0.361 RESID 7 (I): HA 4.905 4.905 3.714 1.191 RESID 7 (I): H 8.108 8.108 7.880 0.228 RESID 8 (H): HA 4.725 4.725 4.457 0.268 RESID 8 (H): H 8.626 8.626 7.674 0.952 RESID 9 (N): HA 4.677 4.677 4.660 0.017 RESID 9 (N): H 8.495 8.495 7.887 0.608 RESID 10 (L): HA 4.306 4.306 4.592 -0.286 RESID 10 (L): H 8.336 8.336 7.464 0.872 RESID 11 (A): HA 4.283 4.283 4.383 -0.100 RESID 11 (A): H 8.267 8.267 7.152 1.115 RESID 12 (R): HA 4.374 4.374 4.335 0.039 RESID 12 (R): H 8.209 8.209 8.383 -0.174 RESID 13 (K): HA 4.297 4.297 4.036 0.261 RESID 13 (K): H 8.361 8.361 8.527 -0.166 RESID 14 (L): HA 4.351 4.351 4.158 0.193 RESID 14 (L): H 8.419 8.419 7.867 0.552 RESID 15 (T): HA 4.301 4.301 3.978 0.323 RESID 15 (T): H 8.145 8.145 8.246 -0.101 RESID 16 (H): HA 4.730 4.730 4.616 0.114 RESID 16 (H): H 8.547 8.547 7.868 0.679 RESID 17 (R): HA 4.392 4.392 4.171 0.221 RESID 17 (R): H 8.495 8.495 8.196 0.299 RESID 18 (L): HA 4.418 4.418 4.251 0.167 RESID 18 (L): H 8.361 8.361 7.569 0.792 RESID 19 (A): HA 4.303 4.303 4.512 -0.209 RESID 19 (A): H 8.369 8.369 7.338 1.031 RESID 20 (R): HA 4.279 4.279 4.435 -0.156 RESID 20 (R): H 8.211 8.211 7.942 0.269 RESID 21 (R): HA 4.303 4.303 4.342 -0.039 RESID 21 (R): H 8.211 8.211 8.774 -0.563 RESID 22 (N): HA 4.675 4.675 4.854 -0.179 RESID 22 (N): H 8.568 8.568 8.220 0.348 RESID 23 (A): HA 4.309 4.309 4.644 -0.335 RESID 23 (A): H 8.396 8.396 8.700 -0.303 RESID 24 (G): H 8.390 8.390 8.219 0.171 RESID 25 (A): HA 4.301 4.301 4.774 -0.473 RESID 25 (A): H 8.147 8.147 7.996 0.151 RESID 26 (T): HA 4.350 4.350 4.174 0.176 RESID 26 (T): H 8.278 8.278 8.271 0.007 RESID 27 (L): HA 4.378 4.378 4.363 0.015 RESID 27 (L): H 8.319 8.319 8.062 0.257 N HA C CA CB H RESID 3 (E): ----- -0.060 ----- ----- ----- -0.340 RESID 4 (I): ----- 0.471 ----- ----- ----- 0.295 RESID 5 (T): ----- 0.146 ----- ----- ----- -0.050 RESID 6 (T): ----- 0.066 ----- ----- ----- 0.361 RESID 7 (I): ----- 1.191 ----- ----- ----- 0.228 RESID 8 (H): ----- 0.268 ----- ----- ----- 0.952 RESID 9 (N): ----- 0.017 ----- ----- ----- 0.608 RESID 10 (L): ----- -0.286 ----- ----- ----- 0.872 RESID 11 (A): ----- -0.100 ----- ----- ----- 1.115 RESID 12 (R): ----- 0.039 ----- ----- ----- -0.174 RESID 13 (K): ----- 0.261 ----- ----- ----- -0.166 RESID 14 (L): ----- 0.193 ----- ----- ----- 0.552 RESID 15 (T): ----- 0.323 ----- ----- ----- -0.101 RESID 16 (H): ----- 0.114 ----- ----- ----- 0.679 RESID 17 (R): ----- 0.221 ----- ----- ----- 0.299 RESID 18 (L): ----- 0.167 ----- ----- ----- 0.792 RESID 19 (A): ----- -0.209 ----- ----- ----- 1.031 RESID 20 (R): ----- -0.156 ----- ----- ----- 0.269 RESID 21 (R): ----- -0.039 ----- ----- ----- -0.563 RESID 22 (N): ----- -0.179 ----- ----- ----- 0.348 RESID 23 (A): ----- -0.335 ----- ----- ----- -0.303 RESID 24 (G): ----- ----- ----- ----- ----- 0.171 RESID 25 (A): ----- -0.473 ----- ----- ----- 0.151 RESID 26 (T): ----- 0.176 ----- ----- ----- 0.007 RESID 27 (L): ----- 0.015 ----- ----- ----- 0.257 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 27 Average Difference: -0.069 +/- 0.310 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: 0.521 ppm Count: 26 Average Difference: -0.290 +/- 0.442 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.661 -0.074 RESID 2 (Y): H 8.713 8.713 8.109 0.604 RESID 3 (E): HA 4.377 4.377 4.479 -0.102 RESID 3 (E): H 8.321 8.321 8.626 -0.305 RESID 4 (I): HA 4.422 4.422 3.978 0.444 RESID 4 (I): H 8.284 8.284 7.958 0.326 RESID 5 (T): HA 4.388 4.388 4.278 0.110 RESID 5 (T): H 8.145 8.145 7.724 0.421 RESID 6 (T): HA 4.322 4.322 4.377 -0.055 RESID 6 (T): H 8.197 8.197 7.817 0.380 RESID 7 (I): HA 4.905 4.905 3.778 1.127 RESID 7 (I): H 8.108 8.108 7.478 0.630 RESID 8 (H): HA 4.725 4.725 4.618 0.107 RESID 8 (H): H 8.626 8.626 8.148 0.478 RESID 9 (N): HA 4.677 4.677 4.930 -0.253 RESID 9 (N): H 8.495 8.495 8.113 0.382 RESID 10 (L): HA 4.306 4.306 4.473 -0.167 RESID 10 (L): H 8.336 8.336 7.788 0.548 RESID 11 (A): HA 4.283 4.283 4.218 0.065 RESID 11 (A): H 8.267 8.267 7.813 0.454 RESID 12 (R): HA 4.374 4.374 4.426 -0.052 RESID 12 (R): H 8.209 8.209 8.338 -0.129 RESID 13 (K): HA 4.297 4.297 4.078 0.219 RESID 13 (K): H 8.361 8.361 8.600 -0.239 RESID 14 (L): HA 4.351 4.351 4.142 0.209 RESID 14 (L): H 8.419 8.419 7.783 0.636 RESID 15 (T): HA 4.301 4.301 3.962 0.339 RESID 15 (T): H 8.145 8.145 7.990 0.155 RESID 16 (H): HA 4.730 4.730 4.635 0.095 RESID 16 (H): H 8.547 8.547 8.017 0.530 RESID 17 (R): HA 4.392 4.392 4.227 0.165 RESID 17 (R): H 8.495 8.495 8.138 0.357 RESID 18 (L): HA 4.418 4.418 4.476 -0.058 RESID 18 (L): H 8.361 8.361 7.516 0.845 RESID 19 (A): HA 4.303 4.303 4.632 -0.329 RESID 19 (A): H 8.369 8.369 8.372 -0.003 RESID 20 (R): HA 4.279 4.279 4.421 -0.142 RESID 20 (R): H 8.211 8.211 8.135 0.076 RESID 21 (R): HA 4.303 4.303 4.116 0.187 RESID 21 (R): H 8.211 8.211 8.362 -0.151 RESID 22 (N): HA 4.675 4.675 4.696 -0.021 RESID 22 (N): H 8.568 8.568 8.088 0.480 RESID 23 (A): HA 4.309 4.309 4.619 -0.310 RESID 23 (A): H 8.396 8.396 8.502 -0.106 RESID 24 (G): H 8.390 8.390 8.231 0.159 RESID 25 (A): HA 4.301 4.301 4.550 -0.249 RESID 25 (A): H 8.147 8.147 8.106 0.041 RESID 26 (T): HA 4.350 4.350 4.429 -0.079 RESID 26 (T): H 8.278 8.278 8.433 -0.155 RESID 27 (L): HA 4.378 4.378 4.541 -0.163 RESID 27 (L): H 8.319 8.319 7.973 0.346 N HA C CA CB H RESID 3 (E): ----- -0.102 ----- ----- ----- -0.305 RESID 4 (I): ----- 0.444 ----- ----- ----- 0.326 RESID 5 (T): ----- 0.110 ----- ----- ----- 0.421 RESID 6 (T): ----- -0.055 ----- ----- ----- 0.380 RESID 7 (I): ----- 1.127 ----- ----- ----- 0.630 RESID 8 (H): ----- 0.107 ----- ----- ----- 0.478 RESID 9 (N): ----- -0.253 ----- ----- ----- 0.382 RESID 10 (L): ----- -0.167 ----- ----- ----- 0.548 RESID 11 (A): ----- 0.065 ----- ----- ----- 0.454 RESID 12 (R): ----- -0.052 ----- ----- ----- -0.129 RESID 13 (K): ----- 0.219 ----- ----- ----- -0.239 RESID 14 (L): ----- 0.209 ----- ----- ----- 0.636 RESID 15 (T): ----- 0.339 ----- ----- ----- 0.155 RESID 16 (H): ----- 0.095 ----- ----- ----- 0.530 RESID 17 (R): ----- 0.165 ----- ----- ----- 0.357 RESID 18 (L): ----- -0.058 ----- ----- ----- 0.845 RESID 19 (A): ----- -0.329 ----- ----- ----- -0.003 RESID 20 (R): ----- -0.142 ----- ----- ----- 0.076 RESID 21 (R): ----- 0.187 ----- ----- ----- -0.151 RESID 22 (N): ----- -0.021 ----- ----- ----- 0.480 RESID 23 (A): ----- -0.310 ----- ----- ----- -0.106 RESID 24 (G): ----- ----- ----- ----- ----- 0.159 RESID 25 (A): ----- -0.249 ----- ----- ----- 0.041 RESID 26 (T): ----- -0.079 ----- ----- ----- -0.155 RESID 27 (L): ----- -0.163 ----- ----- ----- 0.346 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 27 Average Difference: -0.038 +/- 0.289 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: 0.403 ppm Count: 26 Average Difference: -0.260 +/- 0.315 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.723 -0.136 RESID 2 (Y): H 8.713 8.713 8.018 0.695 RESID 3 (E): HA 4.377 4.377 4.386 -0.009 RESID 3 (E): H 8.321 8.321 8.762 -0.441 RESID 4 (I): HA 4.422 4.422 4.015 0.407 RESID 4 (I): H 8.284 8.284 8.076 0.208 RESID 5 (T): HA 4.388 4.388 4.218 0.170 RESID 5 (T): H 8.145 8.145 7.989 0.156 RESID 6 (T): HA 4.322 4.322 4.490 -0.168 RESID 6 (T): H 8.197 8.197 7.877 0.320 RESID 7 (I): HA 4.905 4.905 3.817 1.088 RESID 7 (I): H 8.108 8.108 7.526 0.582 RESID 8 (H): HA 4.725 4.725 4.631 0.094 RESID 8 (H): H 8.626 8.626 8.108 0.518 RESID 9 (N): HA 4.677 4.677 5.009 -0.332 RESID 9 (N): H 8.495 8.495 8.069 0.426 RESID 10 (L): HA 4.306 4.306 4.771 -0.465 RESID 10 (L): H 8.336 8.336 7.864 0.472 RESID 11 (A): HA 4.283 4.283 4.561 -0.278 RESID 11 (A): H 8.267 8.267 7.855 0.412 RESID 12 (R): HA 4.374 4.374 4.221 0.153 RESID 12 (R): H 8.209 8.209 8.833 -0.624 RESID 13 (K): HA 4.297 4.297 4.311 -0.014 RESID 13 (K): H 8.361 8.361 8.089 0.272 RESID 14 (L): HA 4.351 4.351 4.080 0.271 RESID 14 (L): H 8.419 8.419 8.001 0.418 RESID 15 (T): HA 4.301 4.301 3.929 0.372 RESID 15 (T): H 8.145 8.145 8.258 -0.113 RESID 16 (H): HA 4.730 4.730 4.399 0.331 RESID 16 (H): H 8.547 8.547 7.614 0.933 RESID 17 (R): HA 4.392 4.392 4.149 0.243 RESID 17 (R): H 8.495 8.495 8.021 0.474 RESID 18 (L): HA 4.418 4.418 4.503 -0.085 RESID 18 (L): H 8.361 8.361 8.196 0.165 RESID 19 (A): HA 4.303 4.303 4.508 -0.205 RESID 19 (A): H 8.369 8.369 8.425 -0.056 RESID 20 (R): HA 4.279 4.279 4.290 -0.011 RESID 20 (R): H 8.211 8.211 8.328 -0.117 RESID 21 (R): HA 4.303 4.303 4.186 0.117 RESID 21 (R): H 8.211 8.211 8.443 -0.232 RESID 22 (N): HA 4.675 4.675 4.829 -0.154 RESID 22 (N): H 8.568 8.568 8.151 0.417 RESID 23 (A): HA 4.309 4.309 4.724 -0.415 RESID 23 (A): H 8.396 8.396 7.247 1.149 RESID 24 (G): H 8.390 8.390 8.486 -0.096 RESID 25 (A): HA 4.301 4.301 4.133 0.168 RESID 25 (A): H 8.147 8.147 8.192 -0.045 RESID 26 (T): HA 4.350 4.350 4.146 0.204 RESID 26 (T): H 8.278 8.278 7.928 0.350 RESID 27 (L): HA 4.378 4.378 4.704 -0.326 RESID 27 (L): H 8.319 8.319 7.428 0.891 N HA C CA CB H RESID 3 (E): ----- -0.009 ----- ----- ----- -0.441 RESID 4 (I): ----- 0.407 ----- ----- ----- 0.208 RESID 5 (T): ----- 0.170 ----- ----- ----- 0.156 RESID 6 (T): ----- -0.168 ----- ----- ----- 0.320 RESID 7 (I): ----- 1.088 ----- ----- ----- 0.582 RESID 8 (H): ----- 0.094 ----- ----- ----- 0.518 RESID 9 (N): ----- -0.332 ----- ----- ----- 0.426 RESID 10 (L): ----- -0.465 ----- ----- ----- 0.472 RESID 11 (A): ----- -0.278 ----- ----- ----- 0.412 RESID 12 (R): ----- 0.153 ----- ----- ----- -0.624 RESID 13 (K): ----- -0.014 ----- ----- ----- 0.272 RESID 14 (L): ----- 0.271 ----- ----- ----- 0.418 RESID 15 (T): ----- 0.372 ----- ----- ----- -0.113 RESID 16 (H): ----- 0.331 ----- ----- ----- 0.933 RESID 17 (R): ----- 0.243 ----- ----- ----- 0.474 RESID 18 (L): ----- -0.085 ----- ----- ----- 0.165 RESID 19 (A): ----- -0.205 ----- ----- ----- -0.056 RESID 20 (R): ----- -0.011 ----- ----- ----- -0.117 RESID 21 (R): ----- 0.117 ----- ----- ----- -0.232 RESID 22 (N): ----- -0.154 ----- ----- ----- 0.417 RESID 23 (A): ----- -0.415 ----- ----- ----- 1.149 RESID 24 (G): ----- ----- ----- ----- ----- -0.096 RESID 25 (A): ----- 0.168 ----- ----- ----- -0.045 RESID 26 (T): ----- 0.204 ----- ----- ----- 0.350 RESID 27 (L): ----- -0.326 ----- ----- ----- 0.891 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: 27 Average Difference: -0.036 +/- 0.319 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: 0.492 ppm Count: 26 Average Difference: -0.274 +/- 0.417 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.548 0.039 RESID 2 (Y): H 8.713 8.713 8.201 0.512 RESID 3 (E): HA 4.377 4.377 4.381 -0.004 RESID 3 (E): H 8.321 8.321 8.261 0.060 RESID 4 (I): HA 4.422 4.422 3.981 0.441 RESID 4 (I): H 8.284 8.284 7.973 0.311 RESID 5 (T): HA 4.388 4.388 4.273 0.115 RESID 5 (T): H 8.145 8.145 7.802 0.343 RESID 6 (T): HA 4.322 4.322 4.404 -0.082 RESID 6 (T): H 8.197 8.197 7.803 0.394 RESID 7 (I): HA 4.905 4.905 3.829 1.076 RESID 7 (I): H 8.108 8.108 7.537 0.571 RESID 8 (H): HA 4.725 4.725 4.642 0.083 RESID 8 (H): H 8.626 8.626 8.162 0.464 RESID 9 (N): HA 4.677 4.677 4.854 -0.177 RESID 9 (N): H 8.495 8.495 8.441 0.054 RESID 10 (L): HA 4.306 4.306 4.450 -0.144 RESID 10 (L): H 8.336 8.336 7.690 0.646 RESID 11 (A): HA 4.283 4.283 4.313 -0.030 RESID 11 (A): H 8.267 8.267 7.944 0.323 RESID 12 (R): HA 4.374 4.374 4.167 0.207 RESID 12 (R): H 8.209 8.209 8.165 0.044 RESID 13 (K): HA 4.297 4.297 4.365 -0.068 RESID 13 (K): H 8.361 8.361 8.273 0.088 RESID 14 (L): HA 4.351 4.351 4.119 0.232 RESID 14 (L): H 8.419 8.419 8.195 0.224 RESID 15 (T): HA 4.301 4.301 3.981 0.320 RESID 15 (T): H 8.145 8.145 8.058 0.087 RESID 16 (H): HA 4.730 4.730 4.622 0.108 RESID 16 (H): H 8.547 8.547 7.888 0.659 RESID 17 (R): HA 4.392 4.392 4.131 0.261 RESID 17 (R): H 8.495 8.495 8.361 0.134 RESID 18 (L): HA 4.418 4.418 4.351 0.067 RESID 18 (L): H 8.361 8.361 7.445 0.916 RESID 19 (A): HA 4.303 4.303 4.284 0.019 RESID 19 (A): H 8.369 8.369 7.506 0.863 RESID 20 (R): HA 4.279 4.279 4.411 -0.132 RESID 20 (R): H 8.211 8.211 7.879 0.332 RESID 21 (R): HA 4.303 4.303 4.174 0.129 RESID 21 (R): H 8.211 8.211 8.139 0.072 RESID 22 (N): HA 4.675 4.675 4.846 -0.171 RESID 22 (N): H 8.568 8.568 8.315 0.253 RESID 23 (A): HA 4.309 4.309 4.620 -0.311 RESID 23 (A): H 8.396 8.396 7.261 1.135 RESID 24 (G): H 8.390 8.390 8.598 -0.208 RESID 25 (A): HA 4.301 4.301 4.594 -0.293 RESID 25 (A): H 8.147 8.147 7.635 0.512 RESID 26 (T): HA 4.350 4.350 4.074 0.276 RESID 26 (T): H 8.278 8.278 8.138 0.140 RESID 27 (L): HA 4.378 4.378 4.345 0.033 RESID 27 (L): H 8.319 8.319 7.956 0.363 N HA C CA CB H RESID 3 (E): ----- -0.004 ----- ----- ----- 0.060 RESID 4 (I): ----- 0.441 ----- ----- ----- 0.311 RESID 5 (T): ----- 0.115 ----- ----- ----- 0.343 RESID 6 (T): ----- -0.082 ----- ----- ----- 0.394 RESID 7 (I): ----- 1.076 ----- ----- ----- 0.571 RESID 8 (H): ----- 0.083 ----- ----- ----- 0.464 RESID 9 (N): ----- -0.177 ----- ----- ----- 0.054 RESID 10 (L): ----- -0.144 ----- ----- ----- 0.646 RESID 11 (A): ----- -0.030 ----- ----- ----- 0.323 RESID 12 (R): ----- 0.207 ----- ----- ----- 0.044 RESID 13 (K): ----- -0.068 ----- ----- ----- 0.088 RESID 14 (L): ----- 0.232 ----- ----- ----- 0.224 RESID 15 (T): ----- 0.320 ----- ----- ----- 0.087 RESID 16 (H): ----- 0.108 ----- ----- ----- 0.659 RESID 17 (R): ----- 0.261 ----- ----- ----- 0.134 RESID 18 (L): ----- 0.067 ----- ----- ----- 0.916 RESID 19 (A): ----- 0.019 ----- ----- ----- 0.863 RESID 20 (R): ----- -0.132 ----- ----- ----- 0.332 RESID 21 (R): ----- 0.129 ----- ----- ----- 0.072 RESID 22 (N): ----- -0.171 ----- ----- ----- 0.253 RESID 23 (A): ----- -0.311 ----- ----- ----- 1.135 RESID 24 (G): ----- ----- ----- ----- ----- -0.208 RESID 25 (A): ----- -0.293 ----- ----- ----- 0.512 RESID 26 (T): ----- 0.276 ----- ----- ----- 0.140 RESID 27 (L): ----- 0.033 ----- ----- ----- 0.363 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 27 Average Difference: -0.057 +/- 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: 0.469 ppm Count: 26 Average Difference: -0.357 +/- 0.310 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.712 -0.125 RESID 2 (Y): H 8.713 8.713 8.244 0.469 RESID 3 (E): HA 4.377 4.377 4.374 0.003 RESID 3 (E): H 8.321 8.321 8.218 0.103 RESID 4 (I): HA 4.422 4.422 3.896 0.526 RESID 4 (I): H 8.284 8.284 7.735 0.549 RESID 5 (T): HA 4.388 4.388 4.119 0.269 RESID 5 (T): H 8.145 8.145 8.023 0.122 RESID 6 (T): HA 4.322 4.322 4.314 0.008 RESID 6 (T): H 8.197 8.197 7.666 0.531 RESID 7 (I): HA 4.905 4.905 3.808 1.097 RESID 7 (I): H 8.108 8.108 7.465 0.643 RESID 8 (H): HA 4.725 4.725 4.605 0.120 RESID 8 (H): H 8.626 8.626 8.166 0.460 RESID 9 (N): HA 4.677 4.677 4.809 -0.132 RESID 9 (N): H 8.495 8.495 8.444 0.051 RESID 10 (L): HA 4.306 4.306 4.382 -0.076 RESID 10 (L): H 8.336 8.336 7.513 0.823 RESID 11 (A): HA 4.283 4.283 4.561 -0.278 RESID 11 (A): H 8.267 8.267 7.858 0.409 RESID 12 (R): HA 4.374 4.374 4.371 0.003 RESID 12 (R): H 8.209 8.209 8.544 -0.335 RESID 13 (K): HA 4.297 4.297 4.326 -0.029 RESID 13 (K): H 8.361 8.361 8.486 -0.125 RESID 14 (L): HA 4.351 4.351 4.150 0.201 RESID 14 (L): H 8.419 8.419 8.123 0.296 RESID 15 (T): HA 4.301 4.301 4.019 0.282 RESID 15 (T): H 8.145 8.145 8.205 -0.060 RESID 16 (H): HA 4.730 4.730 4.591 0.139 RESID 16 (H): H 8.547 8.547 7.944 0.603 RESID 17 (R): HA 4.392 4.392 4.015 0.377 RESID 17 (R): H 8.495 8.495 8.216 0.279 RESID 18 (L): HA 4.418 4.418 4.391 0.027 RESID 18 (L): H 8.361 8.361 7.538 0.823 RESID 19 (A): HA 4.303 4.303 4.335 -0.032 RESID 19 (A): H 8.369 8.369 7.302 1.067 RESID 20 (R): HA 4.279 4.279 4.066 0.213 RESID 20 (R): H 8.211 8.211 7.498 0.713 RESID 21 (R): HA 4.303 4.303 4.495 -0.192 RESID 21 (R): H 8.211 8.211 8.237 -0.026 RESID 22 (N): HA 4.675 4.675 4.828 -0.153 RESID 22 (N): H 8.568 8.568 8.142 0.426 RESID 23 (A): HA 4.309 4.309 4.581 -0.272 RESID 23 (A): H 8.396 8.396 8.469 -0.073 RESID 24 (G): H 8.390 8.390 8.205 0.185 RESID 25 (A): HA 4.301 4.301 4.664 -0.363 RESID 25 (A): H 8.147 8.147 7.803 0.344 RESID 26 (T): HA 4.350 4.350 4.058 0.292 RESID 26 (T): H 8.278 8.278 8.309 -0.031 RESID 27 (L): HA 4.378 4.378 4.368 0.010 RESID 27 (L): H 8.319 8.319 7.895 0.424 N HA C CA CB H RESID 3 (E): ----- 0.003 ----- ----- ----- 0.103 RESID 4 (I): ----- 0.526 ----- ----- ----- 0.549 RESID 5 (T): ----- 0.269 ----- ----- ----- 0.122 RESID 6 (T): ----- 0.008 ----- ----- ----- 0.531 RESID 7 (I): ----- 1.097 ----- ----- ----- 0.643 RESID 8 (H): ----- 0.120 ----- ----- ----- 0.460 RESID 9 (N): ----- -0.132 ----- ----- ----- 0.051 RESID 10 (L): ----- -0.076 ----- ----- ----- 0.823 RESID 11 (A): ----- -0.278 ----- ----- ----- 0.409 RESID 12 (R): ----- 0.003 ----- ----- ----- -0.335 RESID 13 (K): ----- -0.029 ----- ----- ----- -0.125 RESID 14 (L): ----- 0.201 ----- ----- ----- 0.296 RESID 15 (T): ----- 0.282 ----- ----- ----- -0.060 RESID 16 (H): ----- 0.139 ----- ----- ----- 0.603 RESID 17 (R): ----- 0.377 ----- ----- ----- 0.279 RESID 18 (L): ----- 0.027 ----- ----- ----- 0.823 RESID 19 (A): ----- -0.032 ----- ----- ----- 1.067 RESID 20 (R): ----- 0.213 ----- ----- ----- 0.713 RESID 21 (R): ----- -0.192 ----- ----- ----- -0.026 RESID 22 (N): ----- -0.153 ----- ----- ----- 0.426 RESID 23 (A): ----- -0.272 ----- ----- ----- -0.073 RESID 24 (G): ----- ----- ----- ----- ----- 0.185 RESID 25 (A): ----- -0.363 ----- ----- ----- 0.344 RESID 26 (T): ----- 0.292 ----- ----- ----- -0.031 RESID 27 (L): ----- 0.010 ----- ----- ----- 0.424 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 27 Average Difference: -0.061 +/- 0.297 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: 26 Average Difference: -0.333 +/- 0.342 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.659 -0.072 RESID 2 (Y): H 8.713 8.713 8.530 0.183 RESID 3 (E): HA 4.377 4.377 4.440 -0.063 RESID 3 (E): H 8.321 8.321 8.582 -0.261 RESID 4 (I): HA 4.422 4.422 3.962 0.460 RESID 4 (I): H 8.284 8.284 8.243 0.041 RESID 5 (T): HA 4.388 4.388 4.153 0.235 RESID 5 (T): H 8.145 8.145 8.292 -0.147 RESID 6 (T): HA 4.322 4.322 4.220 0.102 RESID 6 (T): H 8.197 8.197 7.995 0.202 RESID 7 (I): HA 4.905 4.905 3.837 1.068 RESID 7 (I): H 8.108 8.108 7.652 0.456 RESID 8 (H): HA 4.725 4.725 4.572 0.153 RESID 8 (H): H 8.626 8.626 7.892 0.734 RESID 9 (N): HA 4.677 4.677 4.846 -0.169 RESID 9 (N): H 8.495 8.495 7.881 0.614 RESID 10 (L): HA 4.306 4.306 4.270 0.036 RESID 10 (L): H 8.336 8.336 7.268 1.068 RESID 11 (A): HA 4.283 4.283 4.622 -0.339 RESID 11 (A): H 8.267 8.267 7.947 0.320 RESID 12 (R): HA 4.374 4.374 4.426 -0.052 RESID 12 (R): H 8.209 8.209 8.614 -0.405 RESID 13 (K): HA 4.297 4.297 4.082 0.215 RESID 13 (K): H 8.361 8.361 8.545 -0.184 RESID 14 (L): HA 4.351 4.351 4.133 0.218 RESID 14 (L): H 8.419 8.419 7.784 0.635 RESID 15 (T): HA 4.301 4.301 3.973 0.328 RESID 15 (T): H 8.145 8.145 7.997 0.148 RESID 16 (H): HA 4.730 4.730 4.648 0.082 RESID 16 (H): H 8.547 8.547 7.942 0.605 RESID 17 (R): HA 4.392 4.392 4.170 0.222 RESID 17 (R): H 8.495 8.495 8.327 0.168 RESID 18 (L): HA 4.418 4.418 4.209 0.209 RESID 18 (L): H 8.361 8.361 7.511 0.850 RESID 19 (A): HA 4.303 4.303 4.515 -0.212 RESID 19 (A): H 8.369 8.369 7.151 1.218 RESID 20 (R): HA 4.279 4.279 4.228 0.051 RESID 20 (R): H 8.211 8.211 7.881 0.330 RESID 21 (R): HA 4.303 4.303 4.194 0.109 RESID 21 (R): H 8.211 8.211 8.403 -0.192 RESID 22 (N): HA 4.675 4.675 4.886 -0.211 RESID 22 (N): H 8.568 8.568 7.915 0.653 RESID 23 (A): HA 4.309 4.309 4.566 -0.257 RESID 23 (A): H 8.396 8.396 7.496 0.900 RESID 24 (G): H 8.390 8.390 8.318 0.072 RESID 25 (A): HA 4.301 4.301 4.563 -0.262 RESID 25 (A): H 8.147 8.147 7.667 0.480 RESID 26 (T): HA 4.350 4.350 4.007 0.343 RESID 26 (T): H 8.278 8.278 8.223 0.055 RESID 27 (L): HA 4.378 4.378 4.232 0.146 RESID 27 (L): H 8.319 8.319 8.026 0.293 N HA C CA CB H RESID 3 (E): ----- -0.063 ----- ----- ----- -0.261 RESID 4 (I): ----- 0.460 ----- ----- ----- 0.041 RESID 5 (T): ----- 0.235 ----- ----- ----- -0.147 RESID 6 (T): ----- 0.102 ----- ----- ----- 0.202 RESID 7 (I): ----- 1.068 ----- ----- ----- 0.456 RESID 8 (H): ----- 0.153 ----- ----- ----- 0.734 RESID 9 (N): ----- -0.169 ----- ----- ----- 0.614 RESID 10 (L): ----- 0.036 ----- ----- ----- 1.068 RESID 11 (A): ----- -0.339 ----- ----- ----- 0.320 RESID 12 (R): ----- -0.052 ----- ----- ----- -0.405 RESID 13 (K): ----- 0.215 ----- ----- ----- -0.184 RESID 14 (L): ----- 0.218 ----- ----- ----- 0.635 RESID 15 (T): ----- 0.328 ----- ----- ----- 0.148 RESID 16 (H): ----- 0.082 ----- ----- ----- 0.605 RESID 17 (R): ----- 0.222 ----- ----- ----- 0.168 RESID 18 (L): ----- 0.209 ----- ----- ----- 0.850 RESID 19 (A): ----- -0.212 ----- ----- ----- 1.218 RESID 20 (R): ----- 0.051 ----- ----- ----- 0.330 RESID 21 (R): ----- 0.109 ----- ----- ----- -0.192 RESID 22 (N): ----- -0.211 ----- ----- ----- 0.653 RESID 23 (A): ----- -0.257 ----- ----- ----- 0.900 RESID 24 (G): ----- ----- ----- ----- ----- 0.072 RESID 25 (A): ----- -0.262 ----- ----- ----- 0.480 RESID 26 (T): ----- 0.343 ----- ----- ----- 0.055 RESID 27 (L): ----- 0.146 ----- ----- ----- 0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 27 Average Difference: -0.081 +/- 0.285 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: 0.536 ppm Count: 26 Average Difference: -0.340 +/- 0.422 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.571 0.016 RESID 2 (Y): H 8.713 8.713 8.758 -0.045 RESID 3 (E): HA 4.377 4.377 4.255 0.122 RESID 3 (E): H 8.321 8.321 8.634 -0.313 RESID 4 (I): HA 4.422 4.422 3.925 0.497 RESID 4 (I): H 8.284 8.284 7.683 0.601 RESID 5 (T): HA 4.388 4.388 4.086 0.302 RESID 5 (T): H 8.145 8.145 8.041 0.104 RESID 6 (T): HA 4.322 4.322 4.391 -0.069 RESID 6 (T): H 8.197 8.197 7.398 0.799 RESID 7 (I): HA 4.905 4.905 3.748 1.157 RESID 7 (I): H 8.108 8.108 7.445 0.663 RESID 8 (H): HA 4.725 4.725 4.584 0.141 RESID 8 (H): H 8.626 8.626 8.045 0.581 RESID 9 (N): HA 4.677 4.677 5.011 -0.334 RESID 9 (N): H 8.495 8.495 8.095 0.400 RESID 10 (L): HA 4.306 4.306 4.517 -0.211 RESID 10 (L): H 8.336 8.336 8.098 0.238 RESID 11 (A): HA 4.283 4.283 4.467 -0.184 RESID 11 (A): H 8.267 8.267 7.857 0.410 RESID 12 (R): HA 4.374 4.374 4.488 -0.114 RESID 12 (R): H 8.209 8.209 8.463 -0.254 RESID 13 (K): HA 4.297 4.297 4.171 0.126 RESID 13 (K): H 8.361 8.361 8.607 -0.246 RESID 14 (L): HA 4.351 4.351 4.374 -0.023 RESID 14 (L): H 8.419 8.419 7.785 0.634 RESID 15 (T): HA 4.301 4.301 4.130 0.171 RESID 15 (T): H 8.145 8.145 8.073 0.072 RESID 16 (H): HA 4.730 4.730 4.656 0.074 RESID 16 (H): H 8.547 8.547 7.617 0.930 RESID 17 (R): HA 4.392 4.392 4.073 0.319 RESID 17 (R): H 8.495 8.495 8.074 0.421 RESID 18 (L): HA 4.418 4.418 4.497 -0.079 RESID 18 (L): H 8.361 8.361 7.583 0.778 RESID 19 (A): HA 4.303 4.303 4.171 0.132 RESID 19 (A): H 8.369 8.369 7.404 0.965 RESID 20 (R): HA 4.279 4.279 4.273 0.006 RESID 20 (R): H 8.211 8.211 7.425 0.786 RESID 21 (R): HA 4.303 4.303 4.515 -0.212 RESID 21 (R): H 8.211 8.211 8.494 -0.283 RESID 22 (N): HA 4.675 4.675 4.658 0.017 RESID 22 (N): H 8.568 8.568 8.076 0.492 RESID 23 (A): HA 4.309 4.309 4.530 -0.221 RESID 23 (A): H 8.396 8.396 7.836 0.560 RESID 24 (G): H 8.390 8.390 8.365 0.025 RESID 25 (A): HA 4.301 4.301 4.617 -0.316 RESID 25 (A): H 8.147 8.147 7.709 0.438 RESID 26 (T): HA 4.350 4.350 4.094 0.256 RESID 26 (T): H 8.278 8.278 8.678 -0.400 RESID 27 (L): HA 4.378 4.378 4.188 0.190 RESID 27 (L): H 8.319 8.319 8.225 0.094 N HA C CA CB H RESID 3 (E): ----- 0.122 ----- ----- ----- -0.313 RESID 4 (I): ----- 0.497 ----- ----- ----- 0.601 RESID 5 (T): ----- 0.302 ----- ----- ----- 0.104 RESID 6 (T): ----- -0.069 ----- ----- ----- 0.799 RESID 7 (I): ----- 1.157 ----- ----- ----- 0.663 RESID 8 (H): ----- 0.141 ----- ----- ----- 0.581 RESID 9 (N): ----- -0.334 ----- ----- ----- 0.400 RESID 10 (L): ----- -0.211 ----- ----- ----- 0.238 RESID 11 (A): ----- -0.184 ----- ----- ----- 0.410 RESID 12 (R): ----- -0.114 ----- ----- ----- -0.254 RESID 13 (K): ----- 0.126 ----- ----- ----- -0.246 RESID 14 (L): ----- -0.023 ----- ----- ----- 0.634 RESID 15 (T): ----- 0.171 ----- ----- ----- 0.072 RESID 16 (H): ----- 0.074 ----- ----- ----- 0.930 RESID 17 (R): ----- 0.319 ----- ----- ----- 0.421 RESID 18 (L): ----- -0.079 ----- ----- ----- 0.778 RESID 19 (A): ----- 0.132 ----- ----- ----- 0.965 RESID 20 (R): ----- 0.006 ----- ----- ----- 0.786 RESID 21 (R): ----- -0.212 ----- ----- ----- -0.283 RESID 22 (N): ----- 0.017 ----- ----- ----- 0.492 RESID 23 (A): ----- -0.221 ----- ----- ----- 0.560 RESID 24 (G): ----- ----- ----- ----- ----- 0.025 RESID 25 (A): ----- -0.316 ----- ----- ----- 0.438 RESID 26 (T): ----- 0.256 ----- ----- ----- -0.400 RESID 27 (L): ----- 0.190 ----- ----- ----- 0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 27 Average Difference: -0.081 +/- 0.298 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: 0.519 ppm Count: 26 Average Difference: -0.325 +/- 0.412 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.763 -0.176 RESID 2 (Y): H 8.713 8.713 8.152 0.561 RESID 3 (E): HA 4.377 4.377 4.299 0.078 RESID 3 (E): H 8.321 8.321 8.543 -0.222 RESID 4 (I): HA 4.422 4.422 3.906 0.516 RESID 4 (I): H 8.284 8.284 7.766 0.518 RESID 5 (T): HA 4.388 4.388 4.119 0.269 RESID 5 (T): H 8.145 8.145 8.123 0.022 RESID 6 (T): HA 4.322 4.322 4.357 -0.035 RESID 6 (T): H 8.197 8.197 7.653 0.544 RESID 7 (I): HA 4.905 4.905 3.624 1.281 RESID 7 (I): H 8.108 8.108 7.567 0.541 RESID 8 (H): HA 4.725 4.725 4.410 0.315 RESID 8 (H): H 8.626 8.626 8.159 0.467 RESID 9 (N): HA 4.677 4.677 4.577 0.100 RESID 9 (N): H 8.495 8.495 7.497 0.998 RESID 10 (L): HA 4.306 4.306 4.270 0.036 RESID 10 (L): H 8.336 8.336 8.076 0.260 RESID 11 (A): HA 4.283 4.283 4.331 -0.048 RESID 11 (A): H 8.267 8.267 7.286 0.981 RESID 12 (R): HA 4.374 4.374 4.365 0.009 RESID 12 (R): H 8.209 8.209 8.128 0.081 RESID 13 (K): HA 4.297 4.297 4.406 -0.109 RESID 13 (K): H 8.361 8.361 8.281 0.080 RESID 14 (L): HA 4.351 4.351 4.056 0.295 RESID 14 (L): H 8.419 8.419 8.109 0.310 RESID 15 (T): HA 4.301 4.301 3.969 0.332 RESID 15 (T): H 8.145 8.145 8.288 -0.143 RESID 16 (H): HA 4.730 4.730 4.517 0.213 RESID 16 (H): H 8.547 8.547 7.628 0.919 RESID 17 (R): HA 4.392 4.392 4.064 0.328 RESID 17 (R): H 8.495 8.495 8.151 0.344 RESID 18 (L): HA 4.418 4.418 4.039 0.379 RESID 18 (L): H 8.361 8.361 7.602 0.759 RESID 19 (A): HA 4.303 4.303 4.352 -0.049 RESID 19 (A): H 8.369 8.369 8.270 0.099 RESID 20 (R): HA 4.279 4.279 4.161 0.118 RESID 20 (R): H 8.211 8.211 7.695 0.516 RESID 21 (R): HA 4.303 4.303 4.100 0.203 RESID 21 (R): H 8.211 8.211 8.462 -0.251 RESID 22 (N): HA 4.675 4.675 4.652 0.023 RESID 22 (N): H 8.568 8.568 7.652 0.916 RESID 23 (A): HA 4.309 4.309 4.300 0.009 RESID 23 (A): H 8.396 8.396 8.163 0.233 RESID 24 (G): H 8.390 8.390 8.372 0.018 RESID 25 (A): HA 4.301 4.301 4.790 -0.489 RESID 25 (A): H 8.147 8.147 8.406 -0.259 RESID 26 (T): HA 4.350 4.350 4.088 0.262 RESID 26 (T): H 8.278 8.278 8.211 0.067 RESID 27 (L): HA 4.378 4.378 4.081 0.297 RESID 27 (L): H 8.319 8.319 8.199 0.120 N HA C CA CB H RESID 3 (E): ----- 0.078 ----- ----- ----- -0.222 RESID 4 (I): ----- 0.516 ----- ----- ----- 0.518 RESID 5 (T): ----- 0.269 ----- ----- ----- 0.022 RESID 6 (T): ----- -0.035 ----- ----- ----- 0.544 RESID 7 (I): ----- 1.281 ----- ----- ----- 0.541 RESID 8 (H): ----- 0.315 ----- ----- ----- 0.467 RESID 9 (N): ----- 0.100 ----- ----- ----- 0.998 RESID 10 (L): ----- 0.036 ----- ----- ----- 0.260 RESID 11 (A): ----- -0.048 ----- ----- ----- 0.981 RESID 12 (R): ----- 0.009 ----- ----- ----- 0.081 RESID 13 (K): ----- -0.109 ----- ----- ----- 0.080 RESID 14 (L): ----- 0.295 ----- ----- ----- 0.310 RESID 15 (T): ----- 0.332 ----- ----- ----- -0.143 RESID 16 (H): ----- 0.213 ----- ----- ----- 0.919 RESID 17 (R): ----- 0.328 ----- ----- ----- 0.344 RESID 18 (L): ----- 0.379 ----- ----- ----- 0.759 RESID 19 (A): ----- -0.049 ----- ----- ----- 0.099 RESID 20 (R): ----- 0.118 ----- ----- ----- 0.516 RESID 21 (R): ----- 0.203 ----- ----- ----- -0.251 RESID 22 (N): ----- 0.023 ----- ----- ----- 0.916 RESID 23 (A): ----- 0.009 ----- ----- ----- 0.233 RESID 24 (G): ----- ----- ----- ----- ----- 0.018 RESID 25 (A): ----- -0.489 ----- ----- ----- -0.259 RESID 26 (T): ----- 0.262 ----- ----- ----- 0.067 RESID 27 (L): ----- 0.297 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 27 Average Difference: -0.144 +/- 0.314 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: 0.498 ppm Count: 26 Average Difference: -0.326 +/- 0.384 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.786 -0.199 RESID 2 (Y): H 8.713 8.713 8.620 0.093 RESID 3 (E): HA 4.377 4.377 4.403 -0.026 RESID 3 (E): H 8.321 8.321 8.694 -0.373 RESID 4 (I): HA 4.422 4.422 4.046 0.376 RESID 4 (I): H 8.284 8.284 7.954 0.330 RESID 5 (T): HA 4.388 4.388 4.293 0.095 RESID 5 (T): H 8.145 8.145 7.929 0.216 RESID 6 (T): HA 4.322 4.322 4.434 -0.112 RESID 6 (T): H 8.197 8.197 7.805 0.392 RESID 7 (I): HA 4.905 4.905 3.686 1.219 RESID 7 (I): H 8.108 8.108 7.600 0.508 RESID 8 (H): HA 4.725 4.725 4.541 0.184 RESID 8 (H): H 8.626 8.626 8.218 0.408 RESID 9 (N): HA 4.677 4.677 4.521 0.156 RESID 9 (N): H 8.495 8.495 8.342 0.153 RESID 10 (L): HA 4.306 4.306 4.233 0.073 RESID 10 (L): H 8.336 8.336 7.582 0.754 RESID 11 (A): HA 4.283 4.283 4.534 -0.251 RESID 11 (A): H 8.267 8.267 7.382 0.885 RESID 12 (R): HA 4.374 4.374 4.191 0.183 RESID 12 (R): H 8.209 8.209 7.713 0.496 RESID 13 (K): HA 4.297 4.297 4.374 -0.077 RESID 13 (K): H 8.361 8.361 8.496 -0.135 RESID 14 (L): HA 4.351 4.351 4.012 0.339 RESID 14 (L): H 8.419 8.419 8.374 0.045 RESID 15 (T): HA 4.301 4.301 3.958 0.343 RESID 15 (T): H 8.145 8.145 8.276 -0.131 RESID 16 (H): HA 4.730 4.730 4.669 0.061 RESID 16 (H): H 8.547 8.547 7.949 0.598 RESID 17 (R): HA 4.392 4.392 4.159 0.233 RESID 17 (R): H 8.495 8.495 8.160 0.335 RESID 18 (L): HA 4.418 4.418 4.658 -0.240 RESID 18 (L): H 8.361 8.361 7.414 0.947 RESID 19 (A): HA 4.303 4.303 4.554 -0.251 RESID 19 (A): H 8.369 8.369 8.118 0.251 RESID 20 (R): HA 4.279 4.279 4.534 -0.255 RESID 20 (R): H 8.211 8.211 8.443 -0.232 RESID 21 (R): HA 4.303 4.303 4.456 -0.153 RESID 21 (R): H 8.211 8.211 8.042 0.169 RESID 22 (N): HA 4.675 4.675 4.544 0.131 RESID 22 (N): H 8.568 8.568 8.424 0.144 RESID 23 (A): HA 4.309 4.309 4.601 -0.292 RESID 23 (A): H 8.396 8.396 8.198 0.198 RESID 24 (G): H 8.390 8.390 7.633 0.757 RESID 25 (A): HA 4.301 4.301 4.444 -0.143 RESID 25 (A): H 8.147 8.147 8.201 -0.054 RESID 26 (T): HA 4.350 4.350 4.169 0.181 RESID 26 (T): H 8.278 8.278 8.421 -0.143 RESID 27 (L): HA 4.378 4.378 4.357 0.021 RESID 27 (L): H 8.319 8.319 8.286 0.033 N HA C CA CB H RESID 3 (E): ----- -0.026 ----- ----- ----- -0.373 RESID 4 (I): ----- 0.376 ----- ----- ----- 0.330 RESID 5 (T): ----- 0.095 ----- ----- ----- 0.216 RESID 6 (T): ----- -0.112 ----- ----- ----- 0.392 RESID 7 (I): ----- 1.219 ----- ----- ----- 0.508 RESID 8 (H): ----- 0.184 ----- ----- ----- 0.408 RESID 9 (N): ----- 0.156 ----- ----- ----- 0.153 RESID 10 (L): ----- 0.073 ----- ----- ----- 0.754 RESID 11 (A): ----- -0.251 ----- ----- ----- 0.885 RESID 12 (R): ----- 0.183 ----- ----- ----- 0.496 RESID 13 (K): ----- -0.077 ----- ----- ----- -0.135 RESID 14 (L): ----- 0.339 ----- ----- ----- 0.045 RESID 15 (T): ----- 0.343 ----- ----- ----- -0.131 RESID 16 (H): ----- 0.061 ----- ----- ----- 0.598 RESID 17 (R): ----- 0.233 ----- ----- ----- 0.335 RESID 18 (L): ----- -0.240 ----- ----- ----- 0.947 RESID 19 (A): ----- -0.251 ----- ----- ----- 0.251 RESID 20 (R): ----- -0.255 ----- ----- ----- -0.232 RESID 21 (R): ----- -0.153 ----- ----- ----- 0.169 RESID 22 (N): ----- 0.131 ----- ----- ----- 0.144 RESID 23 (A): ----- -0.292 ----- ----- ----- 0.198 RESID 24 (G): ----- ----- ----- ----- ----- 0.757 RESID 25 (A): ----- -0.143 ----- ----- ----- -0.054 RESID 26 (T): ----- 0.181 ----- ----- ----- -0.143 RESID 27 (L): ----- 0.021 ----- ----- ----- 0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 27 Average Difference: -0.069 +/- 0.305 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: 0.426 ppm Count: 26 Average Difference: -0.256 +/- 0.347 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.644 -0.057 RESID 2 (Y): H 8.713 8.713 8.011 0.702 RESID 3 (E): HA 4.377 4.377 4.476 -0.099 RESID 3 (E): H 8.321 8.321 8.563 -0.242 RESID 4 (I): HA 4.422 4.422 3.813 0.609 RESID 4 (I): H 8.284 8.284 7.991 0.293 RESID 5 (T): HA 4.388 4.388 4.088 0.300 RESID 5 (T): H 8.145 8.145 7.943 0.202 RESID 6 (T): HA 4.322 4.322 4.249 0.073 RESID 6 (T): H 8.197 8.197 7.744 0.453 RESID 7 (I): HA 4.905 4.905 3.820 1.085 RESID 7 (I): H 8.108 8.108 7.822 0.286 RESID 8 (H): HA 4.725 4.725 4.542 0.183 RESID 8 (H): H 8.626 8.626 7.834 0.792 RESID 9 (N): HA 4.677 4.677 4.590 0.087 RESID 9 (N): H 8.495 8.495 7.643 0.852 RESID 10 (L): HA 4.306 4.306 4.107 0.199 RESID 10 (L): H 8.336 8.336 7.452 0.884 RESID 11 (A): HA 4.283 4.283 4.170 0.113 RESID 11 (A): H 8.267 8.267 7.343 0.924 RESID 12 (R): HA 4.374 4.374 4.399 -0.025 RESID 12 (R): H 8.209 8.209 8.031 0.178 RESID 13 (K): HA 4.297 4.297 4.410 -0.113 RESID 13 (K): H 8.361 8.361 8.288 0.073 RESID 14 (L): HA 4.351 4.351 4.124 0.227 RESID 14 (L): H 8.419 8.419 8.047 0.372 RESID 15 (T): HA 4.301 4.301 4.032 0.269 RESID 15 (T): H 8.145 8.145 8.265 -0.120 RESID 16 (H): HA 4.730 4.730 4.555 0.175 RESID 16 (H): H 8.547 8.547 7.718 0.829 RESID 17 (R): HA 4.392 4.392 4.130 0.262 RESID 17 (R): H 8.495 8.495 8.157 0.338 RESID 18 (L): HA 4.418 4.418 4.749 -0.331 RESID 18 (L): H 8.361 8.361 7.724 0.637 RESID 19 (A): HA 4.303 4.303 4.440 -0.137 RESID 19 (A): H 8.369 8.369 8.464 -0.095 RESID 20 (R): HA 4.279 4.279 4.455 -0.176 RESID 20 (R): H 8.211 8.211 8.040 0.171 RESID 21 (R): HA 4.303 4.303 4.181 0.122 RESID 21 (R): H 8.211 8.211 8.197 0.014 RESID 22 (N): HA 4.675 4.675 4.572 0.103 RESID 22 (N): H 8.568 8.568 8.306 0.262 RESID 23 (A): HA 4.309 4.309 4.266 0.043 RESID 23 (A): H 8.396 8.396 7.928 0.468 RESID 24 (G): H 8.390 8.390 7.663 0.727 RESID 25 (A): HA 4.301 4.301 4.617 -0.316 RESID 25 (A): H 8.147 8.147 7.417 0.730 RESID 26 (T): HA 4.350 4.350 4.010 0.340 RESID 26 (T): H 8.278 8.278 8.063 0.215 RESID 27 (L): HA 4.378 4.378 4.034 0.344 RESID 27 (L): H 8.319 8.319 8.260 0.059 N HA C CA CB H RESID 3 (E): ----- -0.099 ----- ----- ----- -0.242 RESID 4 (I): ----- 0.609 ----- ----- ----- 0.293 RESID 5 (T): ----- 0.300 ----- ----- ----- 0.202 RESID 6 (T): ----- 0.073 ----- ----- ----- 0.453 RESID 7 (I): ----- 1.085 ----- ----- ----- 0.286 RESID 8 (H): ----- 0.183 ----- ----- ----- 0.792 RESID 9 (N): ----- 0.087 ----- ----- ----- 0.852 RESID 10 (L): ----- 0.199 ----- ----- ----- 0.884 RESID 11 (A): ----- 0.113 ----- ----- ----- 0.924 RESID 12 (R): ----- -0.025 ----- ----- ----- 0.178 RESID 13 (K): ----- -0.113 ----- ----- ----- 0.073 RESID 14 (L): ----- 0.227 ----- ----- ----- 0.372 RESID 15 (T): ----- 0.269 ----- ----- ----- -0.120 RESID 16 (H): ----- 0.175 ----- ----- ----- 0.829 RESID 17 (R): ----- 0.262 ----- ----- ----- 0.338 RESID 18 (L): ----- -0.331 ----- ----- ----- 0.637 RESID 19 (A): ----- -0.137 ----- ----- ----- -0.095 RESID 20 (R): ----- -0.176 ----- ----- ----- 0.171 RESID 21 (R): ----- 0.122 ----- ----- ----- 0.014 RESID 22 (N): ----- 0.103 ----- ----- ----- 0.262 RESID 23 (A): ----- 0.043 ----- ----- ----- 0.468 RESID 24 (G): ----- ----- ----- ----- ----- 0.727 RESID 25 (A): ----- -0.316 ----- ----- ----- 0.730 RESID 26 (T): ----- 0.340 ----- ----- ----- 0.215 RESID 27 (L): ----- 0.344 ----- ----- ----- 0.059 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 27 Average Difference: -0.112 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 26 Average Difference: -0.385 +/- 0.343 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.552 0.035 RESID 2 (Y): H 8.713 8.713 8.313 0.400 RESID 3 (E): HA 4.377 4.377 4.328 0.049 RESID 3 (E): H 8.321 8.321 8.584 -0.263 RESID 4 (I): HA 4.422 4.422 3.935 0.487 RESID 4 (I): H 8.284 8.284 7.852 0.432 RESID 5 (T): HA 4.388 4.388 4.214 0.174 RESID 5 (T): H 8.145 8.145 8.204 -0.059 RESID 6 (T): HA 4.322 4.322 4.412 -0.090 RESID 6 (T): H 8.197 8.197 7.884 0.313 RESID 7 (I): HA 4.905 4.905 3.731 1.174 RESID 7 (I): H 8.108 8.108 7.814 0.294 RESID 8 (H): HA 4.725 4.725 4.624 0.101 RESID 8 (H): H 8.626 8.626 8.078 0.548 RESID 9 (N): HA 4.677 4.677 4.510 0.167 RESID 9 (N): H 8.495 8.495 7.969 0.526 RESID 10 (L): HA 4.306 4.306 4.457 -0.151 RESID 10 (L): H 8.336 8.336 7.765 0.571 RESID 11 (A): HA 4.283 4.283 4.322 -0.039 RESID 11 (A): H 8.267 8.267 7.554 0.713 RESID 12 (R): HA 4.374 4.374 4.099 0.275 RESID 12 (R): H 8.209 8.209 7.696 0.513 RESID 13 (K): HA 4.297 4.297 4.414 -0.117 RESID 13 (K): H 8.361 8.361 8.433 -0.072 RESID 14 (L): HA 4.351 4.351 4.103 0.248 RESID 14 (L): H 8.419 8.419 8.243 0.176 RESID 15 (T): HA 4.301 4.301 4.085 0.215 RESID 15 (T): H 8.145 8.145 8.063 0.082 RESID 16 (H): HA 4.730 4.730 4.592 0.138 RESID 16 (H): H 8.547 8.547 7.623 0.924 RESID 17 (R): HA 4.392 4.392 4.055 0.337 RESID 17 (R): H 8.495 8.495 8.303 0.192 RESID 18 (L): HA 4.418 4.418 4.428 -0.010 RESID 18 (L): H 8.361 8.361 7.491 0.870 RESID 19 (A): HA 4.303 4.303 4.347 -0.044 RESID 19 (A): H 8.369 8.369 7.483 0.886 RESID 20 (R): HA 4.279 4.279 4.534 -0.255 RESID 20 (R): H 8.211 8.211 7.837 0.374 RESID 21 (R): HA 4.303 4.303 4.397 -0.094 RESID 21 (R): H 8.211 8.211 7.977 0.234 RESID 22 (N): HA 4.675 4.675 4.635 0.040 RESID 22 (N): H 8.568 8.568 8.283 0.285 RESID 23 (A): HA 4.309 4.309 4.536 -0.227 RESID 23 (A): H 8.396 8.396 8.481 -0.085 RESID 24 (G): H 8.390 8.390 8.660 -0.270 RESID 25 (A): HA 4.301 4.301 4.641 -0.340 RESID 25 (A): H 8.147 8.147 8.092 0.055 RESID 26 (T): HA 4.350 4.350 4.063 0.287 RESID 26 (T): H 8.278 8.278 8.149 0.129 RESID 27 (L): HA 4.378 4.378 4.102 0.276 RESID 27 (L): H 8.319 8.319 8.101 0.218 N HA C CA CB H RESID 3 (E): ----- 0.049 ----- ----- ----- -0.263 RESID 4 (I): ----- 0.487 ----- ----- ----- 0.432 RESID 5 (T): ----- 0.174 ----- ----- ----- -0.059 RESID 6 (T): ----- -0.090 ----- ----- ----- 0.313 RESID 7 (I): ----- 1.174 ----- ----- ----- 0.294 RESID 8 (H): ----- 0.101 ----- ----- ----- 0.548 RESID 9 (N): ----- 0.167 ----- ----- ----- 0.526 RESID 10 (L): ----- -0.151 ----- ----- ----- 0.571 RESID 11 (A): ----- -0.039 ----- ----- ----- 0.713 RESID 12 (R): ----- 0.275 ----- ----- ----- 0.513 RESID 13 (K): ----- -0.117 ----- ----- ----- -0.072 RESID 14 (L): ----- 0.248 ----- ----- ----- 0.176 RESID 15 (T): ----- 0.215 ----- ----- ----- 0.082 RESID 16 (H): ----- 0.138 ----- ----- ----- 0.924 RESID 17 (R): ----- 0.337 ----- ----- ----- 0.192 RESID 18 (L): ----- -0.010 ----- ----- ----- 0.870 RESID 19 (A): ----- -0.044 ----- ----- ----- 0.886 RESID 20 (R): ----- -0.255 ----- ----- ----- 0.374 RESID 21 (R): ----- -0.094 ----- ----- ----- 0.234 RESID 22 (N): ----- 0.040 ----- ----- ----- 0.285 RESID 23 (A): ----- -0.227 ----- ----- ----- -0.085 RESID 24 (G): ----- ----- ----- ----- ----- -0.270 RESID 25 (A): ----- -0.340 ----- ----- ----- 0.055 RESID 26 (T): ----- 0.287 ----- ----- ----- 0.129 RESID 27 (L): ----- 0.276 ----- ----- ----- 0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 27 Average Difference: -0.099 +/- 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: 0.446 ppm Count: 26 Average Difference: -0.307 +/- 0.330 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.673 -0.086 RESID 2 (Y): H 8.713 8.713 8.403 0.310 RESID 3 (E): HA 4.377 4.377 4.345 0.032 RESID 3 (E): H 8.321 8.321 8.509 -0.188 RESID 4 (I): HA 4.422 4.422 3.958 0.464 RESID 4 (I): H 8.284 8.284 7.851 0.433 RESID 5 (T): HA 4.388 4.388 4.085 0.303 RESID 5 (T): H 8.145 8.145 8.425 -0.280 RESID 6 (T): HA 4.322 4.322 4.186 0.136 RESID 6 (T): H 8.197 8.197 7.779 0.418 RESID 7 (I): HA 4.905 4.905 3.884 1.021 RESID 7 (I): H 8.108 8.108 7.559 0.549 RESID 8 (H): HA 4.725 4.725 4.485 0.240 RESID 8 (H): H 8.626 8.626 7.803 0.823 RESID 9 (N): HA 4.677 4.677 4.689 -0.012 RESID 9 (N): H 8.495 8.495 7.759 0.736 RESID 10 (L): HA 4.306 4.306 4.346 -0.040 RESID 10 (L): H 8.336 8.336 7.403 0.933 RESID 11 (A): HA 4.283 4.283 4.617 -0.334 RESID 11 (A): H 8.267 8.267 7.821 0.446 RESID 12 (R): HA 4.374 4.374 4.266 0.108 RESID 12 (R): H 8.209 8.209 8.684 -0.475 RESID 13 (K): HA 4.297 4.297 4.291 0.006 RESID 13 (K): H 8.361 8.361 8.320 0.041 RESID 14 (L): HA 4.351 4.351 4.198 0.153 RESID 14 (L): H 8.419 8.419 7.885 0.534 RESID 15 (T): HA 4.301 4.301 4.071 0.230 RESID 15 (T): H 8.145 8.145 8.258 -0.113 RESID 16 (H): HA 4.730 4.730 4.621 0.109 RESID 16 (H): H 8.547 8.547 7.777 0.770 RESID 17 (R): HA 4.392 4.392 4.084 0.308 RESID 17 (R): H 8.495 8.495 8.474 0.021 RESID 18 (L): HA 4.418 4.418 4.304 0.114 RESID 18 (L): H 8.361 8.361 7.422 0.939 RESID 19 (A): HA 4.303 4.303 4.114 0.189 RESID 19 (A): H 8.369 8.369 7.194 1.175 RESID 20 (R): HA 4.279 4.279 4.098 0.181 RESID 20 (R): H 8.211 8.211 7.344 0.867 RESID 21 (R): HA 4.303 4.303 4.032 0.271 RESID 21 (R): H 8.211 8.211 8.382 -0.171 RESID 22 (N): HA 4.675 4.675 4.831 -0.156 RESID 22 (N): H 8.568 8.568 8.048 0.520 RESID 23 (A): HA 4.309 4.309 4.454 -0.145 RESID 23 (A): H 8.396 8.396 8.539 -0.143 RESID 24 (G): H 8.390 8.390 8.716 -0.326 RESID 25 (A): HA 4.301 4.301 4.566 -0.265 RESID 25 (A): H 8.147 8.147 7.800 0.347 RESID 26 (T): HA 4.350 4.350 4.032 0.318 RESID 26 (T): H 8.278 8.278 8.388 -0.110 RESID 27 (L): HA 4.378 4.378 4.359 0.019 RESID 27 (L): H 8.319 8.319 7.831 0.488 N HA C CA CB H RESID 3 (E): ----- 0.032 ----- ----- ----- -0.188 RESID 4 (I): ----- 0.464 ----- ----- ----- 0.433 RESID 5 (T): ----- 0.303 ----- ----- ----- -0.280 RESID 6 (T): ----- 0.136 ----- ----- ----- 0.418 RESID 7 (I): ----- 1.021 ----- ----- ----- 0.549 RESID 8 (H): ----- 0.240 ----- ----- ----- 0.823 RESID 9 (N): ----- -0.012 ----- ----- ----- 0.736 RESID 10 (L): ----- -0.040 ----- ----- ----- 0.933 RESID 11 (A): ----- -0.334 ----- ----- ----- 0.446 RESID 12 (R): ----- 0.108 ----- ----- ----- -0.475 RESID 13 (K): ----- 0.006 ----- ----- ----- 0.041 RESID 14 (L): ----- 0.153 ----- ----- ----- 0.534 RESID 15 (T): ----- 0.230 ----- ----- ----- -0.113 RESID 16 (H): ----- 0.109 ----- ----- ----- 0.770 RESID 17 (R): ----- 0.308 ----- ----- ----- 0.021 RESID 18 (L): ----- 0.114 ----- ----- ----- 0.939 RESID 19 (A): ----- 0.189 ----- ----- ----- 1.175 RESID 20 (R): ----- 0.181 ----- ----- ----- 0.867 RESID 21 (R): ----- 0.271 ----- ----- ----- -0.171 RESID 22 (N): ----- -0.156 ----- ----- ----- 0.520 RESID 23 (A): ----- -0.145 ----- ----- ----- -0.143 RESID 24 (G): ----- ----- ----- ----- ----- -0.326 RESID 25 (A): ----- -0.265 ----- ----- ----- 0.347 RESID 26 (T): ----- 0.318 ----- ----- ----- -0.110 RESID 27 (L): ----- 0.019 ----- ----- ----- 0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 27 Average Difference: -0.111 +/- 0.262 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: 0.558 ppm Count: 26 Average Difference: -0.329 +/- 0.460 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.587 4.587 4.736 -0.149 RESID 2 (Y): H 8.713 8.713 8.056 0.657 RESID 3 (E): HA 4.377 4.377 4.481 -0.104 RESID 3 (E): H 8.321 8.321 8.718 -0.397 RESID 4 (I): HA 4.422 4.422 4.119 0.303 RESID 4 (I): H 8.284 8.284 7.860 0.424 RESID 5 (T): HA 4.388 4.388 4.317 0.071 RESID 5 (T): H 8.145 8.145 7.900 0.245 RESID 6 (T): HA 4.322 4.322 4.391 -0.069 RESID 6 (T): H 8.197 8.197 7.902 0.295 RESID 7 (I): HA 4.905 4.905 3.687 1.218 RESID 7 (I): H 8.108 8.108 7.681 0.427 RESID 8 (H): HA 4.725 4.725 4.461 0.264 RESID 8 (H): H 8.626 8.626 8.227 0.399 RESID 9 (N): HA 4.677 4.677 4.813 -0.136 RESID 9 (N): H 8.495 8.495 7.877 0.618 RESID 10 (L): HA 4.306 4.306 4.512 -0.206 RESID 10 (L): H 8.336 8.336 7.374 0.962 RESID 11 (A): HA 4.283 4.283 4.509 -0.226 RESID 11 (A): H 8.267 8.267 8.418 -0.151 RESID 12 (R): HA 4.374 4.374 4.337 0.037 RESID 12 (R): H 8.209 8.209 7.960 0.249 RESID 13 (K): HA 4.297 4.297 4.388 -0.091 RESID 13 (K): H 8.361 8.361 7.937 0.424 RESID 14 (L): HA 4.351 4.351 4.052 0.299 RESID 14 (L): H 8.419 8.419 7.806 0.613 RESID 15 (T): HA 4.301 4.301 3.927 0.374 RESID 15 (T): H 8.145 8.145 8.183 -0.038 RESID 16 (H): HA 4.730 4.730 4.455 0.275 RESID 16 (H): H 8.547 8.547 8.164 0.383 RESID 17 (R): HA 4.392 4.392 4.290 0.102 RESID 17 (R): H 8.495 8.495 7.947 0.548 RESID 18 (L): HA 4.418 4.418 4.456 -0.038 RESID 18 (L): H 8.361 8.361 8.271 0.090 RESID 19 (A): HA 4.303 4.303 4.651 -0.348 RESID 19 (A): H 8.369 8.369 8.341 0.028 RESID 20 (R): HA 4.279 4.279 4.249 0.030 RESID 20 (R): H 8.211 8.211 8.069 0.142 RESID 21 (R): HA 4.303 4.303 4.225 0.078 RESID 21 (R): H 8.211 8.211 8.154 0.057 RESID 22 (N): HA 4.675 4.675 4.614 0.061 RESID 22 (N): H 8.568 8.568 8.454 0.114 RESID 23 (A): HA 4.309 4.309 4.530 -0.221 RESID 23 (A): H 8.396 8.396 8.430 -0.033 RESID 24 (G): H 8.390 8.390 8.312 0.078 RESID 25 (A): HA 4.301 4.301 4.772 -0.471 RESID 25 (A): H 8.147 8.147 7.667 0.480 RESID 26 (T): HA 4.350 4.350 4.274 0.076 RESID 26 (T): H 8.278 8.278 8.173 0.105 RESID 27 (L): HA 4.378 4.378 4.275 0.103 RESID 27 (L): H 8.319 8.319 8.101 0.218 N HA C CA CB H RESID 3 (E): ----- -0.104 ----- ----- ----- -0.397 RESID 4 (I): ----- 0.303 ----- ----- ----- 0.424 RESID 5 (T): ----- 0.071 ----- ----- ----- 0.245 RESID 6 (T): ----- -0.069 ----- ----- ----- 0.295 RESID 7 (I): ----- 1.218 ----- ----- ----- 0.427 RESID 8 (H): ----- 0.264 ----- ----- ----- 0.399 RESID 9 (N): ----- -0.136 ----- ----- ----- 0.618 RESID 10 (L): ----- -0.206 ----- ----- ----- 0.962 RESID 11 (A): ----- -0.226 ----- ----- ----- -0.151 RESID 12 (R): ----- 0.037 ----- ----- ----- 0.249 RESID 13 (K): ----- -0.091 ----- ----- ----- 0.424 RESID 14 (L): ----- 0.299 ----- ----- ----- 0.613 RESID 15 (T): ----- 0.374 ----- ----- ----- -0.038 RESID 16 (H): ----- 0.275 ----- ----- ----- 0.383 RESID 17 (R): ----- 0.102 ----- ----- ----- 0.548 RESID 18 (L): ----- -0.038 ----- ----- ----- 0.090 RESID 19 (A): ----- -0.348 ----- ----- ----- 0.028 RESID 20 (R): ----- 0.030 ----- ----- ----- 0.142 RESID 21 (R): ----- 0.078 ----- ----- ----- 0.057 RESID 22 (N): ----- 0.061 ----- ----- ----- 0.114 RESID 23 (A): ----- -0.221 ----- ----- ----- -0.033 RESID 24 (G): ----- ----- ----- ----- ----- 0.078 RESID 25 (A): ----- -0.471 ----- ----- ----- 0.480 RESID 26 (T): ----- 0.076 ----- ----- ----- 0.105 RESID 27 (L): ----- 0.103 ----- ----- ----- 0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 27 Average Difference: -0.036 +/- 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: 0.392 ppm Count: 26 Average Difference: -0.267 +/- 0.293 ppm